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 3a6h_1_B DATA FIRST_RESID 4 DATA SEQUENCE SVFVGELTWK EYEARVAAGD CVLMLPVGAL EQHGHHMCMN VDVLLPTAVC DATA SEQUENCE KRVAERIGAL VMPGLQYGYK SQQKSGGGNH FPGTTSLDGA TLTGTVQDII DATA SEQUENCE RELARHGARR LVLMNGHYEN SMFIVEGIDL ALRELRYAGI QDFKVVVLSY DATA SEQUENCE ADFVKDPAVI QQLYPEGFLG WDIEHGGVFE TSLMLALYPD LVDLDRVVDH DATA SEQUENCE PPATFPPYDV FPVDPARTPA PGTLSSAKTA SREKGELILE VCVQGIADAI DATA SEQUENCE REEFPP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.607 174.600 0.011 0.000 1.055 4 S CA 0.000 58.240 58.200 0.067 0.000 1.107 4 S CB 0.000 63.287 63.200 0.145 0.000 0.593 5 V N 0.941 120.801 119.914 -0.091 0.000 3.647 5 V HA 0.555 4.676 4.120 0.001 0.000 0.279 5 V C 0.106 176.041 176.094 -0.265 0.000 1.314 5 V CA 0.306 62.481 62.300 -0.208 0.000 1.125 5 V CB -0.979 30.648 31.823 -0.328 0.000 0.907 5 V HN 0.567 nan 8.190 nan 0.000 0.434 6 F N 0.383 120.355 119.950 0.037 0.000 2.421 6 F HA 0.452 4.979 4.527 0.001 0.000 0.358 6 F C 1.544 177.376 175.800 0.053 0.000 1.115 6 F CA -0.152 57.874 58.000 0.042 0.000 1.160 6 F CB 1.575 40.594 39.000 0.032 0.000 1.123 6 F HN -0.185 nan 8.300 nan 0.000 0.508 7 V N 3.562 123.607 119.914 0.219 0.000 2.317 7 V HA -0.324 3.796 4.120 0.001 0.000 0.251 7 V C 2.367 178.532 176.094 0.118 0.000 1.065 7 V CA 2.422 64.821 62.300 0.165 0.000 1.049 7 V CB -1.122 30.775 31.823 0.124 0.000 0.651 7 V HN 1.061 nan 8.190 nan 0.000 0.450 8 G N -0.705 108.175 108.800 0.133 0.000 2.448 8 G HA2 -0.212 3.749 3.960 0.001 0.000 0.219 8 G HA3 -0.212 3.749 3.960 0.001 0.000 0.219 8 G C 1.324 176.270 174.900 0.076 0.000 1.127 8 G CA 0.670 45.817 45.100 0.077 0.000 0.766 8 G HN 0.623 nan 8.290 nan 0.000 0.552 9 E N -0.438 119.834 120.200 0.119 0.000 2.489 9 E HA 0.221 4.572 4.350 0.001 0.000 0.193 9 E C 0.303 176.955 176.600 0.087 0.000 1.057 9 E CA -0.309 56.149 56.400 0.097 0.000 0.866 9 E CB 0.226 30.002 29.700 0.126 0.000 0.916 9 E HN 0.356 nan 8.360 nan 0.000 0.500 10 L N 0.901 122.181 121.223 0.095 0.000 2.352 10 L HA 0.290 4.630 4.340 0.001 0.000 0.269 10 L C 0.868 177.787 176.870 0.081 0.000 1.034 10 L CA -0.903 53.989 54.840 0.086 0.000 0.806 10 L CB 1.310 43.441 42.059 0.119 0.000 1.244 10 L HN -0.028 nan 8.230 nan 0.000 0.447 11 T N -3.289 111.301 114.554 0.059 0.000 2.816 11 T HA 0.061 4.412 4.350 0.001 0.000 0.282 11 T C 1.128 175.893 174.700 0.109 0.000 0.993 11 T CA -0.639 61.498 62.100 0.062 0.000 0.994 11 T CB 0.877 69.725 68.868 -0.034 0.000 1.025 11 T HN 0.813 nan 8.240 nan 0.000 0.529 12 W N 0.602 121.915 121.300 0.022 0.000 2.467 12 W HA 0.055 4.716 4.660 0.001 0.000 0.275 12 W C 0.966 177.529 176.519 0.073 0.000 1.239 12 W CA 0.290 57.656 57.345 0.035 0.000 1.266 12 W CB -0.778 28.678 29.460 -0.007 0.000 1.112 12 W HN 0.462 nan 8.180 nan 0.000 0.576 13 K N 1.537 121.526 120.400 -0.685 0.000 2.057 13 K HA -0.114 4.206 4.320 0.001 0.000 0.206 13 K C 1.813 178.256 176.600 -0.262 0.000 1.050 13 K CA 1.693 57.557 56.287 -0.704 0.000 0.935 13 K CB -0.608 31.456 32.500 -0.727 0.000 0.715 13 K HN 0.354 nan 8.250 nan 0.000 0.439 14 E N -0.273 119.842 120.200 -0.141 0.000 2.072 14 E HA -0.192 4.158 4.350 0.001 0.000 0.191 14 E C 1.960 178.566 176.600 0.010 0.000 0.985 14 E CA 0.977 57.345 56.400 -0.054 0.000 0.801 14 E CB -0.243 29.447 29.700 -0.016 0.000 0.750 14 E HN 0.285 nan 8.360 nan 0.000 0.452 15 Y N 1.874 122.150 120.300 -0.040 0.000 2.200 15 Y HA -0.209 4.342 4.550 0.001 0.000 0.290 15 Y C 2.252 178.144 175.900 -0.013 0.000 1.137 15 Y CA 1.871 59.966 58.100 -0.009 0.000 1.163 15 Y CB -0.009 38.463 38.460 0.020 0.000 0.988 15 Y HN -0.027 nan 8.280 nan 0.000 0.518 16 E N 0.049 120.284 120.200 0.060 0.000 2.085 16 E HA -0.259 4.092 4.350 0.001 0.000 0.194 16 E C 2.228 178.761 176.600 -0.112 0.000 0.994 16 E CA 1.207 57.602 56.400 -0.008 0.000 0.801 16 E CB -0.314 29.439 29.700 0.087 0.000 0.743 16 E HN 0.582 nan 8.360 nan 0.000 0.453 17 A N 1.230 123.982 122.820 -0.113 0.000 1.898 17 A HA -0.140 4.180 4.320 0.001 0.000 0.216 17 A C 2.137 179.644 177.584 -0.128 0.000 1.181 17 A CA 1.044 53.016 52.037 -0.108 0.000 0.620 17 A CB -0.333 18.608 19.000 -0.098 0.000 0.819 17 A HN 0.110 nan 8.150 nan 0.000 0.442 18 R N -0.361 120.040 120.500 -0.165 0.000 2.096 18 R HA -0.060 4.281 4.340 0.001 0.000 0.235 18 R C 2.062 178.229 176.300 -0.221 0.000 1.127 18 R CA 1.423 57.416 56.100 -0.177 0.000 0.968 18 R CB -1.241 28.953 30.300 -0.178 0.000 0.861 18 R HN 0.435 nan 8.270 nan 0.000 0.440 19 V N 1.156 120.876 119.914 -0.324 0.000 2.453 19 V HA -0.117 4.003 4.120 0.001 0.000 0.247 19 V C 2.469 178.472 176.094 -0.152 0.000 1.048 19 V CA 1.522 63.655 62.300 -0.278 0.000 1.049 19 V CB -0.770 30.840 31.823 -0.355 0.000 0.672 19 V HN 0.276 nan 8.190 nan 0.000 0.457 20 A N 0.273 123.019 122.820 -0.124 0.000 2.024 20 A HA -0.119 4.202 4.320 0.001 0.000 0.220 20 A C 2.352 179.896 177.584 -0.067 0.000 1.164 20 A CA 1.784 53.778 52.037 -0.072 0.000 0.643 20 A CB -0.617 18.349 19.000 -0.057 0.000 0.806 20 A HN 0.581 nan 8.150 nan 0.000 0.451 21 A N -1.663 121.107 122.820 -0.083 0.000 2.125 21 A HA 0.276 4.597 4.320 0.001 0.000 0.219 21 A C 2.212 179.757 177.584 -0.065 0.000 1.156 21 A CA 1.563 53.558 52.037 -0.070 0.000 0.671 21 A CB -1.070 17.883 19.000 -0.077 0.000 0.794 21 A HN 1.911 nan 8.150 nan 0.000 0.459 22 G N -0.220 108.534 108.800 -0.076 0.000 2.212 22 G HA2 -0.356 3.604 3.960 0.001 0.000 0.266 22 G HA3 -0.356 3.604 3.960 0.001 0.000 0.266 22 G C 0.322 175.173 174.900 -0.082 0.000 0.978 22 G CA 1.094 46.152 45.100 -0.070 0.000 0.632 22 G HN 0.944 nan 8.290 nan 0.000 0.537 23 D N -0.861 119.484 120.400 -0.091 0.000 2.479 23 D HA 0.288 4.928 4.640 0.001 0.000 0.218 23 D C 0.857 177.077 176.300 -0.133 0.000 1.177 23 D CA 0.044 53.987 54.000 -0.094 0.000 0.830 23 D CB -0.782 39.981 40.800 -0.061 0.000 1.014 23 D HN 0.385 nan 8.370 nan 0.000 0.503 24 C N 1.325 120.532 119.300 -0.155 0.000 2.633 24 C HA 0.337 4.797 4.460 0.001 0.000 0.415 24 C C 0.286 175.136 174.990 -0.233 0.000 1.393 24 C CA -0.161 58.752 59.018 -0.174 0.000 1.700 24 C CB -0.752 26.875 27.740 -0.188 0.000 2.541 24 C HN 0.180 nan 8.230 nan 0.000 0.603 25 V N 8.569 128.356 119.914 -0.212 0.000 2.398 25 V HA 0.433 4.554 4.120 0.001 0.000 0.286 25 V C 0.146 176.149 176.094 -0.152 0.000 1.026 25 V CA -0.303 61.829 62.300 -0.280 0.000 0.868 25 V CB 1.411 33.095 31.823 -0.232 0.000 0.982 25 V HN 0.727 nan 8.190 nan 0.000 0.443 26 L N 5.594 126.736 121.223 -0.135 0.000 2.325 26 L HA 0.667 5.007 4.340 0.001 0.000 0.278 26 L C -0.334 176.549 176.870 0.022 0.000 1.023 26 L CA -0.439 54.396 54.840 -0.008 0.000 0.811 26 L CB 1.856 43.956 42.059 0.068 0.000 1.249 26 L HN 0.491 nan 8.230 nan 0.000 0.431 27 M N 4.347 123.978 119.600 0.052 0.000 2.321 27 M HA 0.423 4.903 4.480 0.001 0.000 0.315 27 M C -1.355 175.005 176.300 0.099 0.000 1.052 27 M CA -0.633 54.710 55.300 0.072 0.000 0.936 27 M CB 2.653 35.279 32.600 0.043 0.000 1.639 27 M HN 0.282 nan 8.290 nan 0.000 0.433 28 L N 6.129 127.422 121.223 0.116 0.000 2.342 28 L HA 0.641 4.981 4.340 0.001 0.000 0.276 28 L C -2.688 174.259 176.870 0.129 0.000 0.997 28 L CA -1.482 53.432 54.840 0.124 0.000 0.838 28 L CB 1.476 43.609 42.059 0.125 0.000 1.224 28 L HN 0.302 nan 8.230 nan 0.000 0.416 29 P HA 0.272 nan 4.420 nan 0.000 0.281 29 P C -1.277 176.102 177.300 0.132 0.000 1.252 29 P CA -0.193 62.989 63.100 0.137 0.000 0.778 29 P CB 1.315 33.095 31.700 0.134 0.000 0.895 30 V N 3.650 123.654 119.914 0.150 0.000 2.376 30 V HA 0.630 4.751 4.120 0.001 0.000 0.287 30 V C 0.763 176.958 176.094 0.167 0.000 1.015 30 V CA -0.106 62.283 62.300 0.148 0.000 0.834 30 V CB 1.126 33.044 31.823 0.158 0.000 1.001 30 V HN 0.764 nan 8.190 nan 0.000 0.428 31 G N 3.021 111.894 108.800 0.120 0.000 3.247 31 G HA2 0.973 4.933 3.960 0.001 0.000 0.163 31 G HA3 0.973 4.933 3.960 0.001 0.000 0.163 31 G C -0.495 174.414 174.900 0.015 0.000 1.206 31 G CA -0.146 45.017 45.100 0.104 0.000 0.918 31 G HN 1.283 nan 8.290 nan 0.000 0.625 32 A N -1.912 120.851 122.820 -0.095 0.000 2.569 32 A HA 0.530 4.851 4.320 0.001 0.000 0.292 32 A C -2.189 175.277 177.584 -0.196 0.000 1.032 32 A CA -0.485 51.413 52.037 -0.232 0.000 0.669 32 A CB 1.155 19.765 19.000 -0.650 0.000 1.290 32 A HN 1.433 nan 8.150 nan 0.000 0.422 33 L N 1.209 122.311 121.223 -0.202 0.000 2.283 33 L HA 0.768 5.109 4.340 0.001 0.000 0.281 33 L C -0.125 176.725 176.870 -0.035 0.000 1.033 33 L CA 0.346 55.101 54.840 -0.142 0.000 0.848 33 L CB 0.568 42.508 42.059 -0.199 0.000 1.226 33 L HN 0.769 nan 8.230 nan 0.000 0.429 34 E N 2.452 122.682 120.200 0.049 0.000 2.343 34 E HA 0.336 4.686 4.350 0.001 0.000 0.278 34 E C -1.299 175.401 176.600 0.167 0.000 0.910 34 E CA -0.860 55.593 56.400 0.088 0.000 0.757 34 E CB 1.544 31.295 29.700 0.086 0.000 1.218 34 E HN 0.645 nan 8.360 nan 0.000 0.435 35 Q N 2.006 121.829 119.800 0.039 0.000 2.315 35 Q HA 0.082 4.422 4.340 0.001 0.000 0.289 35 Q C -0.944 175.020 176.000 -0.061 0.000 1.044 35 Q CA 0.844 56.643 55.803 -0.007 0.000 0.920 35 Q CB 0.407 29.041 28.738 -0.172 0.000 1.214 35 Q HN 0.498 nan 8.270 nan 0.000 0.392 36 H N 1.820 120.843 119.070 -0.078 0.000 2.674 36 H HA 0.505 5.062 4.556 0.001 0.000 0.235 36 H C 0.093 175.302 175.328 -0.198 0.000 1.330 36 H CA 0.407 56.337 56.048 -0.196 0.000 1.052 36 H CB 0.679 30.317 29.762 -0.208 0.000 1.954 36 H HN 1.111 nan 8.280 nan 0.000 0.566 37 G N -0.543 108.237 108.800 -0.034 0.000 2.760 37 G HA2 -0.266 3.695 3.960 0.001 0.000 0.246 37 G HA3 -0.266 3.695 3.960 0.001 0.000 0.246 37 G C 0.356 175.387 174.900 0.218 0.000 1.359 37 G CA -0.230 44.924 45.100 0.090 0.000 0.861 37 G HN 0.646 nan 8.290 nan 0.000 0.541 38 H N 0.195 119.367 119.070 0.171 0.000 2.529 38 H HA -0.026 4.530 4.556 0.001 0.000 0.277 38 H C 1.954 177.367 175.328 0.142 0.000 0.999 38 H CA 1.081 57.212 56.048 0.139 0.000 1.256 38 H CB 0.171 30.020 29.762 0.146 0.000 1.402 38 H HN 0.648 nan 8.280 nan 0.000 0.566 39 H N -0.950 118.211 119.070 0.152 0.000 2.594 39 H HA 0.297 4.853 4.556 0.001 0.000 0.279 39 H C 0.118 175.483 175.328 0.061 0.000 1.042 39 H CA -0.207 55.895 56.048 0.089 0.000 1.177 39 H CB 0.260 30.060 29.762 0.064 0.000 1.524 39 H HN 0.217 nan 8.280 nan 0.000 0.537 40 M N 1.613 121.004 119.600 -0.348 0.000 2.520 40 M HA 0.379 4.859 4.480 0.001 0.000 0.283 40 M C -0.409 175.809 176.300 -0.137 0.000 1.237 40 M CA -0.723 54.411 55.300 -0.277 0.000 0.885 40 M CB 2.394 34.724 32.600 -0.449 0.000 1.727 40 M HN 0.289 nan 8.290 nan 0.000 0.468 41 C N 1.731 120.961 119.300 -0.117 0.000 2.767 41 C HA 0.280 4.740 4.460 0.001 0.000 0.353 41 C C 1.276 176.212 174.990 -0.090 0.000 1.376 41 C CA -0.371 58.590 59.018 -0.094 0.000 2.284 41 C CB -0.137 27.535 27.740 -0.114 0.000 2.535 41 C HN 1.020 nan 8.230 nan 0.000 0.745 42 M N 1.494 121.061 119.600 -0.056 0.000 2.495 42 M HA 0.062 4.543 4.480 0.001 0.000 0.237 42 M C 1.465 177.727 176.300 -0.063 0.000 1.131 42 M CA 0.585 55.888 55.300 0.004 0.000 1.032 42 M CB -0.715 31.901 32.600 0.026 0.000 1.513 42 M HN 0.936 nan 8.290 nan 0.000 0.488 43 N N -0.244 118.367 118.700 -0.148 0.000 2.276 43 N HA 0.065 4.806 4.740 0.001 0.000 0.212 43 N C 0.937 176.320 175.510 -0.211 0.000 1.127 43 N CA -0.290 52.655 53.050 -0.175 0.000 0.834 43 N CB 0.281 38.654 38.487 -0.190 0.000 1.014 43 N HN -0.022 nan 8.380 nan 0.000 0.491 44 V N 1.532 121.255 119.914 -0.319 0.000 2.278 44 V HA -0.302 3.818 4.120 0.001 0.000 0.251 44 V C 1.568 177.582 176.094 -0.134 0.000 1.062 44 V CA 2.023 64.121 62.300 -0.337 0.000 1.038 44 V CB -0.488 30.902 31.823 -0.721 0.000 0.646 44 V HN 0.409 nan 8.190 nan 0.000 0.447 45 D N -0.702 119.666 120.400 -0.054 0.000 2.351 45 D HA -0.084 4.556 4.640 0.001 0.000 0.216 45 D C 1.846 178.207 176.300 0.102 0.000 0.968 45 D CA 0.829 54.913 54.000 0.140 0.000 0.899 45 D CB 0.051 40.988 40.800 0.229 0.000 0.907 45 D HN 0.390 nan 8.370 nan 0.000 0.514 46 V N 0.040 119.955 119.914 0.002 0.000 2.581 46 V HA -0.025 4.095 4.120 0.001 0.000 0.240 46 V C 2.484 178.573 176.094 -0.009 0.000 1.054 46 V CA 0.374 62.669 62.300 -0.008 0.000 1.076 46 V CB -0.114 31.662 31.823 -0.078 0.000 0.748 46 V HN 0.130 nan 8.190 nan 0.000 0.474 47 L N -0.257 120.923 121.223 -0.073 0.000 2.012 47 L HA -0.211 4.130 4.340 0.001 0.000 0.210 47 L C 2.446 179.348 176.870 0.054 0.000 1.073 47 L CA 1.709 56.504 54.840 -0.075 0.000 0.748 47 L CB -0.607 41.289 42.059 -0.271 0.000 0.891 47 L HN 0.304 nan 8.230 nan 0.000 0.431 48 L N -0.186 121.055 121.223 0.030 0.000 1.994 48 L HA -0.124 4.217 4.340 0.001 0.000 0.208 48 L C -0.021 176.750 176.870 -0.165 0.000 1.071 48 L CA 1.368 56.175 54.840 -0.055 0.000 0.745 48 L CB -2.152 39.882 42.059 -0.041 0.000 0.892 48 L HN 0.252 nan 8.230 nan 0.000 0.431 49 P HA -0.114 nan 4.420 nan 0.000 0.220 49 P C 1.439 178.765 177.300 0.043 0.000 1.148 49 P CA 1.416 64.527 63.100 0.017 0.000 0.803 49 P CB -0.080 31.747 31.700 0.212 0.000 0.782 50 T N 0.268 114.869 114.554 0.078 0.000 2.777 50 T HA -0.025 4.325 4.350 0.001 0.000 0.266 50 T C 2.120 176.908 174.700 0.148 0.000 1.040 50 T CA 1.602 63.786 62.100 0.140 0.000 1.141 50 T CB -0.740 68.217 68.868 0.148 0.000 0.868 50 T HN 0.080 nan 8.240 nan 0.000 0.444 51 A N 0.958 123.842 122.820 0.106 0.000 1.930 51 A HA -0.019 4.302 4.320 0.001 0.000 0.217 51 A C 2.558 180.140 177.584 -0.003 0.000 1.175 51 A CA 1.168 53.254 52.037 0.081 0.000 0.627 51 A CB -0.924 18.114 19.000 0.063 0.000 0.815 51 A HN 0.352 nan 8.150 nan 0.000 0.443 52 V N -1.051 118.825 119.914 -0.063 0.000 2.358 52 V HA -0.290 3.831 4.120 0.001 0.000 0.246 52 V C 2.637 178.699 176.094 -0.053 0.000 1.047 52 V CA 1.935 64.179 62.300 -0.093 0.000 1.035 52 V CB -1.042 30.682 31.823 -0.164 0.000 0.658 52 V HN 0.705 nan 8.190 nan 0.000 0.452 53 C N -0.273 119.016 119.300 -0.018 0.000 2.413 53 C HA -0.185 4.275 4.460 0.001 0.000 0.276 53 C C 2.819 177.762 174.990 -0.079 0.000 1.248 53 C CA 1.591 60.597 59.018 -0.021 0.000 1.742 53 C CB -0.875 26.881 27.740 0.027 0.000 2.017 53 C HN 0.608 nan 8.230 nan 0.000 0.481 54 K N 0.581 120.938 120.400 -0.072 0.000 2.001 54 K HA -0.207 4.113 4.320 0.001 0.000 0.214 54 K C 2.291 178.816 176.600 -0.126 0.000 1.050 54 K CA 1.677 57.865 56.287 -0.166 0.000 0.934 54 K CB -0.233 32.270 32.500 0.006 0.000 0.718 54 K HN 0.453 nan 8.250 nan 0.000 0.443 55 R N 0.060 120.517 120.500 -0.071 0.000 2.081 55 R HA -0.102 4.239 4.340 0.001 0.000 0.235 55 R C 2.353 178.611 176.300 -0.069 0.000 1.131 55 R CA 1.494 57.556 56.100 -0.064 0.000 0.960 55 R CB -0.374 29.893 30.300 -0.055 0.000 0.856 55 R HN 0.088 nan 8.270 nan 0.000 0.436 56 V N 1.067 120.938 119.914 -0.071 0.000 2.343 56 V HA -0.232 3.888 4.120 0.001 0.000 0.247 56 V C 2.452 178.507 176.094 -0.065 0.000 1.051 56 V CA 1.950 64.211 62.300 -0.066 0.000 1.036 56 V CB -0.713 31.070 31.823 -0.067 0.000 0.654 56 V HN 0.417 nan 8.190 nan 0.000 0.451 57 A N -0.433 122.334 122.820 -0.087 0.000 1.940 57 A HA -0.267 4.053 4.320 0.001 0.000 0.219 57 A C 2.154 179.683 177.584 -0.092 0.000 1.176 57 A CA 1.993 53.971 52.037 -0.098 0.000 0.631 57 A CB -0.480 18.425 19.000 -0.157 0.000 0.814 57 A HN 0.631 nan 8.150 nan 0.000 0.446 58 E N -0.763 119.379 120.200 -0.095 0.000 2.150 58 E HA -0.137 4.213 4.350 0.001 0.000 0.193 58 E C 2.327 178.895 176.600 -0.052 0.000 0.985 58 E CA 0.866 57.222 56.400 -0.074 0.000 0.814 58 E CB -0.085 29.575 29.700 -0.068 0.000 0.752 58 E HN 0.528 nan 8.360 nan 0.000 0.466 59 R N 0.375 120.847 120.500 -0.048 0.000 2.093 59 R HA 0.005 4.346 4.340 0.001 0.000 0.224 59 R C 2.346 178.630 176.300 -0.028 0.000 1.101 59 R CA 1.156 57.236 56.100 -0.034 0.000 0.979 59 R CB -0.102 30.179 30.300 -0.032 0.000 0.877 59 R HN 0.314 nan 8.270 nan 0.000 0.441 60 I N -3.491 117.062 120.570 -0.029 0.000 3.956 60 I HA 0.393 4.564 4.170 0.001 0.000 0.333 60 I C 0.504 176.605 176.117 -0.026 0.000 1.302 60 I CA 0.257 61.546 61.300 -0.018 0.000 1.122 60 I CB 0.733 38.732 38.000 -0.002 0.000 1.013 60 I HN 0.146 nan 8.210 nan 0.000 0.405 61 G N 1.974 110.751 108.800 -0.039 0.000 2.225 61 G HA2 -0.126 3.835 3.960 0.001 0.000 0.264 61 G HA3 -0.126 3.835 3.960 0.001 0.000 0.264 61 G C 0.150 175.017 174.900 -0.055 0.000 1.060 61 G CA 0.172 45.244 45.100 -0.046 0.000 0.833 61 G HN 0.942 nan 8.290 nan 0.000 0.498 62 A N -0.917 121.866 122.820 -0.061 0.000 2.282 62 A HA 0.964 5.285 4.320 0.001 0.000 0.324 62 A C 0.175 177.714 177.584 -0.075 0.000 1.119 62 A CA -0.717 51.281 52.037 -0.065 0.000 0.880 62 A CB 1.161 20.129 19.000 -0.052 0.000 1.294 62 A HN 0.820 nan 8.150 nan 0.000 0.493 63 L N -0.016 121.175 121.223 -0.053 0.000 2.333 63 L HA 0.611 4.952 4.340 0.001 0.000 0.269 63 L C -1.054 175.800 176.870 -0.027 0.000 1.010 63 L CA -1.015 53.803 54.840 -0.037 0.000 0.818 63 L CB 2.055 44.142 42.059 0.048 0.000 1.306 63 L HN 0.402 nan 8.230 nan 0.000 0.430 64 V N 2.613 122.492 119.914 -0.058 0.000 2.448 64 V HA 0.409 4.529 4.120 0.001 0.000 0.295 64 V C 0.305 176.493 176.094 0.157 0.000 1.025 64 V CA -0.630 61.675 62.300 0.008 0.000 0.859 64 V CB 1.616 33.354 31.823 -0.142 0.000 0.988 64 V HN 0.625 nan 8.190 nan 0.000 0.431 65 M N 4.787 124.480 119.600 0.156 0.000 2.227 65 M HA 0.406 4.887 4.480 0.001 0.000 0.316 65 M C -2.386 174.016 176.300 0.171 0.000 1.144 65 M CA -2.229 53.165 55.300 0.157 0.000 1.121 65 M CB 0.238 32.916 32.600 0.131 0.000 1.440 65 M HN 0.269 nan 8.290 nan 0.000 0.473 66 P HA 0.083 nan 4.420 nan 0.000 0.264 66 P C -0.003 177.353 177.300 0.092 0.000 1.193 66 P CA 0.160 63.318 63.100 0.095 0.000 0.763 66 P CB 0.271 32.005 31.700 0.058 0.000 0.810 67 G N 3.364 112.214 108.800 0.083 0.000 2.527 67 G HA2 0.296 4.257 3.960 0.001 0.000 0.248 67 G HA3 0.296 4.257 3.960 0.001 0.000 0.248 67 G C -0.432 174.504 174.900 0.060 0.000 1.231 67 G CA -0.653 44.495 45.100 0.080 0.000 0.838 67 G HN 0.432 nan 8.290 nan 0.000 0.570 68 L N 2.005 123.272 121.223 0.074 0.000 2.369 68 L HA 0.103 4.444 4.340 0.001 0.000 0.279 68 L C 1.338 178.228 176.870 0.033 0.000 1.108 68 L CA -0.583 54.304 54.840 0.078 0.000 0.852 68 L CB 1.277 43.398 42.059 0.103 0.000 1.169 68 L HN 0.545 nan 8.230 nan 0.000 0.452 69 Q N 2.594 122.392 119.800 -0.004 0.000 2.311 69 Q HA 0.011 4.351 4.340 0.001 0.000 0.203 69 Q C -0.549 175.188 176.000 -0.439 0.000 0.954 69 Q CA 1.086 56.752 55.803 -0.229 0.000 0.885 69 Q CB 0.029 28.572 28.738 -0.326 0.000 0.963 69 Q HN 0.506 nan 8.270 nan 0.000 0.471 70 Y N -0.680 119.620 120.300 -0.001 0.000 2.376 70 Y HA 0.629 5.180 4.550 0.001 0.000 0.340 70 Y C 0.748 176.650 175.900 0.004 0.000 0.965 70 Y CA -0.812 57.278 58.100 -0.016 0.000 1.078 70 Y CB 1.914 40.365 38.460 -0.015 0.000 1.193 70 Y HN -0.106 nan 8.280 nan 0.000 0.452 71 G N 0.568 109.428 108.800 0.101 0.000 3.075 71 G HA2 0.305 4.265 3.960 0.001 0.000 0.253 71 G HA3 0.305 4.265 3.960 0.001 0.000 0.253 71 G C -1.825 173.191 174.900 0.192 0.000 1.353 71 G CA -0.724 44.467 45.100 0.152 0.000 1.051 71 G HN 0.492 nan 8.290 nan 0.000 0.553 72 Y N 0.742 121.154 120.300 0.186 0.000 2.357 72 Y HA 0.339 4.890 4.550 0.001 0.000 0.340 72 Y C 1.128 177.151 175.900 0.205 0.000 1.260 72 Y CA -0.136 58.013 58.100 0.082 0.000 1.425 72 Y CB 0.549 39.018 38.460 0.014 0.000 1.326 72 Y HN 0.360 nan 8.280 nan 0.000 0.580 73 K N 2.538 122.365 120.400 -0.955 0.000 2.530 73 K HA -0.010 4.310 4.320 0.001 0.000 0.280 73 K C 0.177 176.680 176.600 -0.161 0.000 1.004 73 K CA 0.371 56.312 56.287 -0.577 0.000 1.071 73 K CB 0.165 32.190 32.500 -0.792 0.000 0.876 73 K HN 0.590 nan 8.250 nan 0.000 0.487 74 S N 3.060 118.783 115.700 0.038 0.000 2.549 74 S HA -0.022 4.449 4.470 0.001 0.000 0.286 74 S C -0.342 174.316 174.600 0.098 0.000 1.314 74 S CA -0.526 57.747 58.200 0.121 0.000 1.062 74 S CB 0.395 63.650 63.200 0.091 0.000 0.865 74 S HN 0.304 nan 8.310 nan 0.000 0.498 75 Q N 3.058 122.917 119.800 0.098 0.000 2.282 75 Q HA 0.213 4.554 4.340 0.001 0.000 0.260 75 Q C 0.942 176.960 176.000 0.030 0.000 0.964 75 Q CA -0.428 55.446 55.803 0.117 0.000 0.880 75 Q CB 1.490 30.324 28.738 0.160 0.000 1.286 75 Q HN 0.943 nan 8.270 nan 0.000 0.445 76 Q N 2.786 122.591 119.800 0.009 0.000 2.082 76 Q HA -0.230 4.111 4.340 0.001 0.000 0.211 76 Q C 0.726 176.593 176.000 -0.221 0.000 1.002 76 Q CA 2.093 57.868 55.803 -0.047 0.000 0.868 76 Q CB 0.231 28.903 28.738 -0.110 0.000 0.931 76 Q HN 0.450 nan 8.270 nan 0.000 0.414 77 K N -0.485 119.654 120.400 -0.436 0.000 2.504 77 K HA -0.044 4.277 4.320 0.001 0.000 0.195 77 K C 1.817 178.289 176.600 -0.214 0.000 1.036 77 K CA 1.080 56.999 56.287 -0.614 0.000 0.984 77 K CB 0.253 32.376 32.500 -0.629 0.000 0.788 77 K HN 0.336 nan 8.250 nan 0.000 0.488 78 S N -1.859 113.775 115.700 -0.109 0.000 2.830 78 S HA 0.086 4.557 4.470 0.001 0.000 0.249 78 S C 1.680 176.191 174.600 -0.148 0.000 1.084 78 S CA 0.080 58.247 58.200 -0.055 0.000 0.852 78 S CB 0.643 63.895 63.200 0.086 0.000 0.802 78 S HN 0.212 nan 8.310 nan 0.000 0.481 79 G N -0.339 108.306 108.800 -0.258 0.000 3.441 79 G HA2 0.519 4.479 3.960 0.001 0.000 0.263 79 G HA3 0.519 4.479 3.960 0.001 0.000 0.263 79 G C 0.953 175.478 174.900 -0.626 0.000 1.014 79 G CA 0.044 44.700 45.100 -0.741 0.000 0.833 79 G HN 1.300 nan 8.290 nan 0.000 0.514 80 G N -0.879 107.807 108.800 -0.191 0.000 2.284 80 G HA2 0.326 4.286 3.960 0.001 0.000 0.230 80 G HA3 0.326 4.286 3.960 0.001 0.000 0.230 80 G C 0.850 175.949 174.900 0.333 0.000 1.021 80 G CA 0.698 45.836 45.100 0.063 0.000 0.619 80 G HN 2.211 nan 8.290 nan 0.000 0.510 81 G N -0.887 108.046 108.800 0.222 0.000 2.528 81 G HA2 0.284 4.244 3.960 0.001 0.000 0.681 81 G HA3 0.284 4.244 3.960 0.001 0.000 0.681 81 G C -0.339 174.755 174.900 0.323 0.000 1.340 81 G CA 0.366 45.685 45.100 0.365 0.000 0.855 81 G HN 1.073 nan 8.290 nan 0.000 0.649 82 N N 0.045 118.910 118.700 0.275 0.000 2.421 82 N HA 0.048 4.789 4.740 0.001 0.000 0.201 82 N C 1.760 177.377 175.510 0.179 0.000 1.198 82 N CA 0.911 54.064 53.050 0.173 0.000 0.838 82 N CB -0.025 38.515 38.487 0.088 0.000 1.011 82 N HN 0.684 nan 8.380 nan 0.000 0.463 83 H N -2.061 117.070 119.070 0.100 0.000 2.563 83 H HA 0.084 4.640 4.556 0.001 0.000 0.264 83 H C -0.164 175.143 175.328 -0.035 0.000 0.957 83 H CA -0.259 55.784 56.048 -0.008 0.000 1.173 83 H CB -0.507 29.194 29.762 -0.101 0.000 1.420 83 H HN 0.032 nan 8.280 nan 0.000 0.551 84 F N 4.214 123.919 119.950 -0.408 0.000 2.459 84 F HA 0.250 4.778 4.527 0.000 0.000 0.346 84 F C -1.443 174.310 175.800 -0.078 0.000 1.128 84 F CA -1.832 56.019 58.000 -0.247 0.000 1.268 84 F CB 0.457 39.322 39.000 -0.227 0.000 1.161 84 F HN 0.079 nan 8.300 nan 0.000 0.583 85 P HA 0.279 nan 4.420 nan 0.000 0.276 85 P C 0.543 177.911 177.300 0.114 0.000 1.261 85 P CA 0.406 63.567 63.100 0.102 0.000 0.800 85 P CB 1.308 33.054 31.700 0.078 0.000 1.066 86 G N 0.168 109.017 108.800 0.081 0.000 2.900 86 G HA2 -0.238 3.722 3.960 0.001 0.000 0.223 86 G HA3 -0.238 3.722 3.960 0.001 0.000 0.223 86 G C 0.308 175.251 174.900 0.072 0.000 1.293 86 G CA 0.405 45.548 45.100 0.072 0.000 0.792 86 G HN 0.717 nan 8.290 nan 0.000 0.527 87 T N 2.802 117.403 114.554 0.079 0.000 2.871 87 T HA 0.452 4.802 4.350 0.001 0.000 0.296 87 T C 0.083 174.826 174.700 0.072 0.000 0.998 87 T CA 1.379 63.519 62.100 0.066 0.000 1.162 87 T CB 0.719 69.628 68.868 0.068 0.000 0.947 87 T HN 0.516 nan 8.240 nan 0.000 0.536 88 T N 4.052 118.662 114.554 0.093 0.000 2.934 88 T HA 0.415 4.765 4.350 0.001 0.000 0.328 88 T C -0.159 174.627 174.700 0.144 0.000 1.068 88 T CA -0.702 61.477 62.100 0.132 0.000 1.018 88 T CB 0.852 69.867 68.868 0.245 0.000 1.009 88 T HN 0.469 nan 8.240 nan 0.000 0.471 89 S N 3.017 118.744 115.700 0.045 0.000 2.593 89 S HA 0.685 5.156 4.470 0.001 0.000 0.297 89 S C -0.009 174.569 174.600 -0.036 0.000 1.112 89 S CA -0.932 57.268 58.200 -0.001 0.000 1.043 89 S CB 1.041 64.186 63.200 -0.090 0.000 1.054 89 S HN 0.482 nan 8.310 nan 0.000 0.516 90 L N 1.411 122.620 121.223 -0.023 0.000 2.375 90 L HA 0.501 4.841 4.340 0.001 0.000 0.268 90 L C -0.072 176.767 176.870 -0.052 0.000 1.058 90 L CA -1.057 53.764 54.840 -0.033 0.000 0.803 90 L CB 0.658 42.723 42.059 0.011 0.000 1.212 90 L HN 0.476 nan 8.230 nan 0.000 0.451 91 D N 0.516 120.889 120.400 -0.045 0.000 2.344 91 D HA 0.135 4.776 4.640 0.001 0.000 0.244 91 D C 0.951 177.203 176.300 -0.080 0.000 1.134 91 D CA 0.247 54.230 54.000 -0.029 0.000 0.930 91 D CB 1.626 42.408 40.800 -0.030 0.000 1.175 91 D HN 0.676 nan 8.370 nan 0.000 0.437 92 G N 0.704 109.374 108.800 -0.215 0.000 2.440 92 G HA2 -0.237 3.724 3.960 0.001 0.000 0.218 92 G HA3 -0.237 3.724 3.960 0.001 0.000 0.218 92 G C 1.393 176.154 174.900 -0.232 0.000 1.154 92 G CA 1.158 45.785 45.100 -0.789 0.000 0.767 92 G HN 0.532 nan 8.290 nan 0.000 0.552 93 A N 0.218 122.999 122.820 -0.064 0.000 1.978 93 A HA -0.016 4.305 4.320 0.001 0.000 0.220 93 A C 2.528 180.111 177.584 -0.003 0.000 1.170 93 A CA 2.449 54.489 52.037 0.005 0.000 0.636 93 A CB -0.822 18.184 19.000 0.010 0.000 0.810 93 A HN 0.324 nan 8.150 nan 0.000 0.448 94 T N -0.021 114.518 114.554 -0.025 0.000 2.737 94 T HA -0.117 4.234 4.350 0.001 0.000 0.265 94 T C 1.844 176.548 174.700 0.006 0.000 1.038 94 T CA 1.472 63.564 62.100 -0.013 0.000 1.144 94 T CB -0.367 68.486 68.868 -0.025 0.000 0.866 94 T HN 0.326 nan 8.240 nan 0.000 0.434 95 L N 1.129 122.353 121.223 0.002 0.000 2.056 95 L HA -0.039 4.302 4.340 0.001 0.000 0.207 95 L C 2.496 179.411 176.870 0.075 0.000 1.078 95 L CA 1.851 56.721 54.840 0.049 0.000 0.749 95 L CB -1.327 40.766 42.059 0.058 0.000 0.901 95 L HN 0.170 nan 8.230 nan 0.000 0.433 96 T N -0.384 114.223 114.554 0.087 0.000 2.684 96 T HA -0.153 4.197 4.350 0.001 0.000 0.267 96 T C 1.675 176.407 174.700 0.054 0.000 1.036 96 T CA 1.462 63.624 62.100 0.104 0.000 1.148 96 T CB -0.935 68.011 68.868 0.130 0.000 0.863 96 T HN 0.613 nan 8.240 nan 0.000 0.436 97 G N 0.731 109.553 108.800 0.037 0.000 2.422 97 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 97 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 97 G C 1.719 176.629 174.900 0.017 0.000 1.146 97 G CA 1.442 46.553 45.100 0.019 0.000 0.769 97 G HN 0.456 nan 8.290 nan 0.000 0.547 98 T N 0.751 115.321 114.554 0.028 0.000 2.746 98 T HA -0.096 4.255 4.350 0.001 0.000 0.267 98 T C 2.550 177.269 174.700 0.032 0.000 1.039 98 T CA 1.209 63.328 62.100 0.031 0.000 1.142 98 T CB -0.215 68.682 68.868 0.049 0.000 0.866 98 T HN 0.071 nan 8.240 nan 0.000 0.444 99 V N 1.568 121.506 119.914 0.041 0.000 2.358 99 V HA -0.201 3.919 4.120 0.001 0.000 0.246 99 V C 2.655 178.750 176.094 0.001 0.000 1.047 99 V CA 1.886 64.208 62.300 0.037 0.000 1.035 99 V CB -0.700 31.155 31.823 0.054 0.000 0.658 99 V HN 0.508 nan 8.190 nan 0.000 0.452 100 Q N -0.085 119.710 119.800 -0.008 0.000 2.050 100 Q HA -0.270 4.071 4.340 0.001 0.000 0.202 100 Q C 1.916 177.883 176.000 -0.055 0.000 0.980 100 Q CA 2.231 58.010 55.803 -0.041 0.000 0.840 100 Q CB -0.175 28.546 28.738 -0.029 0.000 0.898 100 Q HN 0.617 nan 8.270 nan 0.000 0.424 101 D N 0.546 120.927 120.400 -0.032 0.000 2.117 101 D HA -0.144 4.496 4.640 0.001 0.000 0.197 101 D C 1.962 178.233 176.300 -0.049 0.000 0.987 101 D CA 1.222 55.200 54.000 -0.036 0.000 0.829 101 D CB -0.222 40.568 40.800 -0.017 0.000 0.961 101 D HN 0.382 nan 8.370 nan 0.000 0.460 102 I N 0.648 121.200 120.570 -0.029 0.000 2.226 102 I HA -0.229 3.942 4.170 0.001 0.000 0.245 102 I C 2.380 178.462 176.117 -0.059 0.000 1.100 102 I CA 0.757 62.043 61.300 -0.023 0.000 1.374 102 I CB -0.162 37.850 38.000 0.021 0.000 1.057 102 I HN -0.038 nan 8.210 nan 0.000 0.413 103 I N 0.329 120.843 120.570 -0.093 0.000 2.226 103 I HA -0.305 3.866 4.170 0.001 0.000 0.245 103 I C 2.804 178.744 176.117 -0.295 0.000 1.100 103 I CA 1.231 62.398 61.300 -0.222 0.000 1.374 103 I CB -0.442 37.371 38.000 -0.313 0.000 1.057 103 I HN 0.211 nan 8.210 nan 0.000 0.413 104 R N 0.967 121.341 120.500 -0.209 0.000 2.091 104 R HA -0.197 4.144 4.340 0.001 0.000 0.238 104 R C 2.155 178.361 176.300 -0.155 0.000 1.136 104 R CA 1.553 57.549 56.100 -0.173 0.000 0.959 104 R CB -0.067 30.166 30.300 -0.110 0.000 0.856 104 R HN 0.315 nan 8.270 nan 0.000 0.437 105 E N 0.687 120.788 120.200 -0.165 0.000 2.072 105 E HA -0.161 4.190 4.350 0.001 0.000 0.191 105 E C 2.158 178.449 176.600 -0.516 0.000 0.985 105 E CA 0.949 57.192 56.400 -0.262 0.000 0.801 105 E CB -0.145 29.434 29.700 -0.201 0.000 0.750 105 E HN 0.425 nan 8.360 nan 0.000 0.452 106 L N 0.496 121.542 121.223 -0.295 0.000 2.083 106 L HA -0.156 4.184 4.340 0.001 0.000 0.209 106 L C 2.555 179.487 176.870 0.103 0.000 1.083 106 L CA 1.116 55.895 54.840 -0.100 0.000 0.752 106 L CB -0.549 41.644 42.059 0.223 0.000 0.899 106 L HN 0.062 nan 8.230 nan 0.000 0.433 107 A N 0.088 122.976 122.820 0.113 0.000 1.930 107 A HA -0.231 4.090 4.320 0.001 0.000 0.217 107 A C 2.434 180.081 177.584 0.105 0.000 1.175 107 A CA 1.599 53.754 52.037 0.198 0.000 0.627 107 A CB -0.547 18.465 19.000 0.019 0.000 0.815 107 A HN 0.358 nan 8.150 nan 0.000 0.443 108 R N -0.800 119.704 120.500 0.006 0.000 2.096 108 R HA -0.176 4.164 4.340 0.001 0.000 0.235 108 R C 1.871 178.274 176.300 0.172 0.000 1.127 108 R CA 1.840 57.970 56.100 0.050 0.000 0.968 108 R CB -0.497 29.808 30.300 0.007 0.000 0.861 108 R HN 0.790 nan 8.270 nan 0.000 0.440 109 H N -1.878 117.280 119.070 0.146 0.000 2.457 109 H HA 0.017 4.573 4.556 0.001 0.000 0.294 109 H C 1.143 176.549 175.328 0.130 0.000 1.064 109 H CA 0.411 56.569 56.048 0.183 0.000 1.330 109 H CB 0.306 30.255 29.762 0.310 0.000 1.395 109 H HN 0.624 nan 8.280 nan 0.000 0.541 110 G N -0.093 108.847 108.800 0.232 0.000 2.184 110 G HA2 -0.201 3.760 3.960 0.001 0.000 0.206 110 G HA3 -0.201 3.760 3.960 0.001 0.000 0.206 110 G C 0.325 175.276 174.900 0.086 0.000 0.995 110 G CA -0.097 45.082 45.100 0.132 0.000 0.651 110 G HN 0.615 nan 8.290 nan 0.000 0.511 111 A N -0.073 122.827 122.820 0.133 0.000 2.386 111 A HA 0.773 5.094 4.320 0.001 0.000 0.248 111 A C 1.238 178.737 177.584 -0.140 0.000 1.082 111 A CA 0.384 52.428 52.037 0.012 0.000 0.789 111 A CB 0.388 19.457 19.000 0.115 0.000 1.025 111 A HN 0.299 nan 8.150 nan 0.000 0.490 112 R N 0.137 120.362 120.500 -0.458 0.000 2.526 112 R HA 0.127 4.467 4.340 0.001 0.000 0.346 112 R C -0.581 175.098 176.300 -1.036 0.000 0.926 112 R CA 0.191 55.790 56.100 -0.834 0.000 1.147 112 R CB 0.522 30.621 30.300 -0.335 0.000 1.629 112 R HN 0.787 nan 8.270 nan 0.000 0.516 113 R N 0.925 120.909 120.500 -0.861 0.000 2.451 113 R HA 0.470 4.810 4.340 0.001 0.000 0.307 113 R C -1.233 174.664 176.300 -0.672 0.000 0.965 113 R CA -0.737 54.782 56.100 -0.968 0.000 0.865 113 R CB 2.057 31.536 30.300 -1.369 0.000 1.174 113 R HN -0.176 nan 8.270 nan 0.000 0.455 114 L N 2.712 123.755 121.223 -0.301 0.000 2.408 114 L HA 0.541 4.881 4.340 0.001 0.000 0.268 114 L C -1.391 175.604 176.870 0.209 0.000 0.986 114 L CA -0.758 54.094 54.840 0.020 0.000 0.820 114 L CB 2.445 44.643 42.059 0.233 0.000 1.303 114 L HN 0.344 nan 8.230 nan 0.000 0.411 115 V N 5.979 126.001 119.914 0.180 0.000 2.409 115 V HA 0.465 4.586 4.120 0.001 0.000 0.291 115 V C -0.448 175.744 176.094 0.164 0.000 1.020 115 V CA -0.447 61.982 62.300 0.214 0.000 0.848 115 V CB 1.483 33.425 31.823 0.198 0.000 0.990 115 V HN 0.570 nan 8.190 nan 0.000 0.430 116 L N 5.534 126.854 121.223 0.163 0.000 2.265 116 L HA 0.543 4.884 4.340 0.001 0.000 0.289 116 L C -0.057 176.902 176.870 0.148 0.000 1.033 116 L CA 0.208 55.136 54.840 0.146 0.000 0.814 116 L CB 1.311 43.452 42.059 0.136 0.000 1.203 116 L HN 0.642 nan 8.230 nan 0.000 0.423 117 M N 4.210 123.902 119.600 0.153 0.000 2.055 117 M HA 0.339 4.819 4.480 0.001 0.000 0.347 117 M C -0.542 175.880 176.300 0.203 0.000 1.123 117 M CA -0.502 54.905 55.300 0.179 0.000 1.035 117 M CB 0.575 33.279 32.600 0.173 0.000 1.484 117 M HN 0.530 nan 8.290 nan 0.000 0.428 118 N N 2.747 121.568 118.700 0.201 0.000 2.518 118 N HA 0.458 5.198 4.740 0.001 0.000 0.283 118 N C 0.399 176.070 175.510 0.268 0.000 1.119 118 N CA 0.170 53.345 53.050 0.208 0.000 0.983 118 N CB 1.499 40.080 38.487 0.157 0.000 1.139 118 N HN 0.755 nan 8.380 nan 0.000 0.465 119 G N 0.691 109.677 108.800 0.310 0.000 3.274 119 G HA2 0.000 3.961 3.960 0.001 0.000 0.250 119 G HA3 0.000 3.961 3.960 0.001 0.000 0.250 119 G C -0.641 174.496 174.900 0.396 0.000 1.024 119 G CA -0.033 45.305 45.100 0.397 0.000 0.840 119 G HN 0.692 nan 8.290 nan 0.000 0.522 120 H N -0.618 118.590 119.070 0.231 0.000 2.970 120 H HA 0.356 4.913 4.556 0.002 0.000 0.315 120 H C 0.615 176.082 175.328 0.232 0.000 0.992 120 H CA -1.263 54.929 56.048 0.241 0.000 1.363 120 H CB 0.605 30.494 29.762 0.212 0.000 1.532 120 H HN -0.021 nan 8.280 nan 0.000 0.514 121 Y N 3.790 124.029 120.300 -0.102 0.000 2.096 121 Y HA -0.313 4.237 4.550 -0.000 0.000 0.278 121 Y C 1.505 177.313 175.900 -0.153 0.000 1.192 121 Y CA 2.587 60.614 58.100 -0.122 0.000 1.143 121 Y CB 0.085 38.489 38.460 -0.094 0.000 0.963 121 Y HN 0.732 nan 8.280 nan 0.000 0.505 122 E N -0.052 119.899 120.200 -0.416 0.000 2.401 122 E HA -0.169 4.181 4.350 0.001 0.000 0.199 122 E C 1.689 178.322 176.600 0.055 0.000 1.023 122 E CA 1.022 57.303 56.400 -0.199 0.000 0.859 122 E CB -0.267 29.423 29.700 -0.018 0.000 0.780 122 E HN 0.495 nan 8.360 nan 0.000 0.523 123 N N -0.302 118.436 118.700 0.064 0.000 2.300 123 N HA -0.038 4.702 4.740 0.001 0.000 0.179 123 N C 1.416 176.987 175.510 0.102 0.000 1.016 123 N CA 0.714 53.905 53.050 0.235 0.000 0.876 123 N CB -0.176 38.472 38.487 0.268 0.000 0.979 123 N HN 0.003 nan 8.380 nan 0.000 0.432 124 S N 1.363 117.020 115.700 -0.072 0.000 2.427 124 S HA -0.221 4.249 4.470 0.001 0.000 0.261 124 S C 1.820 176.315 174.600 -0.175 0.000 1.091 124 S CA 1.515 59.632 58.200 -0.140 0.000 1.251 124 S CB -0.260 62.775 63.200 -0.275 0.000 1.160 124 S HN 0.295 nan 8.310 nan 0.000 0.436 125 M N -0.167 119.230 119.600 -0.338 0.000 2.374 125 M HA 0.085 4.566 4.480 0.001 0.000 0.264 125 M C 1.756 177.736 176.300 -0.533 0.000 1.067 125 M CA 1.131 56.148 55.300 -0.472 0.000 1.103 125 M CB -1.478 30.735 32.600 -0.645 0.000 1.402 125 M HN 0.294 nan 8.290 nan 0.000 0.444 126 F N -0.272 119.583 119.950 -0.159 0.000 2.416 126 F HA 0.024 4.552 4.527 0.002 0.000 0.296 126 F C 2.252 178.016 175.800 -0.060 0.000 1.099 126 F CA 0.504 58.429 58.000 -0.125 0.000 1.427 126 F CB -0.565 38.345 39.000 -0.151 0.000 1.079 126 F HN 0.010 nan 8.300 nan 0.000 0.536 127 I N -0.699 119.921 120.570 0.083 0.000 2.252 127 I HA -0.223 3.948 4.170 0.001 0.000 0.245 127 I C 2.250 178.376 176.117 0.014 0.000 1.102 127 I CA 0.764 62.103 61.300 0.066 0.000 1.385 127 I CB -0.393 37.648 38.000 0.068 0.000 1.064 127 I HN -0.081 nan 8.210 nan 0.000 0.414 128 V N 0.808 120.697 119.914 -0.041 0.000 2.343 128 V HA -0.291 3.829 4.120 0.001 0.000 0.247 128 V C 2.493 178.553 176.094 -0.057 0.000 1.051 128 V CA 2.193 64.458 62.300 -0.057 0.000 1.036 128 V CB -0.578 31.184 31.823 -0.103 0.000 0.654 128 V HN 0.429 nan 8.190 nan 0.000 0.451 129 E N 0.785 120.941 120.200 -0.073 0.000 2.106 129 E HA -0.092 4.258 4.350 0.001 0.000 0.192 129 E C 2.189 178.778 176.600 -0.019 0.000 0.984 129 E CA 1.442 57.811 56.400 -0.052 0.000 0.806 129 E CB -0.701 28.967 29.700 -0.054 0.000 0.750 129 E HN 0.468 nan 8.360 nan 0.000 0.458 130 G N 0.769 109.573 108.800 0.007 0.000 2.418 130 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 130 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 130 G C 1.675 176.561 174.900 -0.022 0.000 1.158 130 G CA 1.007 46.111 45.100 0.007 0.000 0.771 130 G HN 0.325 nan 8.290 nan 0.000 0.545 131 I N 0.627 121.187 120.570 -0.016 0.000 2.179 131 I HA -0.141 4.030 4.170 0.001 0.000 0.242 131 I C 2.428 178.516 176.117 -0.050 0.000 1.088 131 I CA 1.613 62.897 61.300 -0.026 0.000 1.357 131 I CB -0.248 37.757 38.000 0.008 0.000 1.051 131 I HN 0.158 nan 8.210 nan 0.000 0.409 132 D N 0.940 121.313 120.400 -0.045 0.000 2.097 132 D HA -0.166 4.475 4.640 0.001 0.000 0.195 132 D C 2.289 178.542 176.300 -0.078 0.000 0.989 132 D CA 1.242 55.208 54.000 -0.057 0.000 0.827 132 D CB 0.009 40.778 40.800 -0.051 0.000 0.966 132 D HN 0.199 nan 8.370 nan 0.000 0.456 133 L N -0.011 121.173 121.223 -0.066 0.000 2.083 133 L HA -0.113 4.227 4.340 0.001 0.000 0.209 133 L C 2.576 179.383 176.870 -0.105 0.000 1.083 133 L CA 1.059 55.856 54.840 -0.071 0.000 0.752 133 L CB -0.568 41.468 42.059 -0.039 0.000 0.899 133 L HN 0.102 nan 8.230 nan 0.000 0.433 134 A N 0.305 123.058 122.820 -0.112 0.000 1.873 134 A HA -0.142 4.179 4.320 0.001 0.000 0.215 134 A C 2.226 179.691 177.584 -0.197 0.000 1.186 134 A CA 1.279 53.221 52.037 -0.159 0.000 0.616 134 A CB -0.687 18.199 19.000 -0.190 0.000 0.823 134 A HN 0.349 nan 8.150 nan 0.000 0.442 135 L N -0.954 120.164 121.223 -0.175 0.000 2.191 135 L HA -0.160 4.181 4.340 0.001 0.000 0.212 135 L C 2.755 179.503 176.870 -0.204 0.000 1.103 135 L CA 1.494 56.238 54.840 -0.159 0.000 0.769 135 L CB -0.472 41.534 42.059 -0.088 0.000 0.908 135 L HN 0.496 nan 8.230 nan 0.000 0.438 136 R N 0.641 120.993 120.500 -0.247 0.000 2.066 136 R HA -0.180 4.160 4.340 0.001 0.000 0.232 136 R C 2.071 177.949 176.300 -0.704 0.000 1.131 136 R CA 1.593 57.436 56.100 -0.429 0.000 0.955 136 R CB -0.061 30.040 30.300 -0.332 0.000 0.851 136 R HN 0.382 nan 8.270 nan 0.000 0.432 137 E N 0.428 120.382 120.200 -0.410 0.000 2.077 137 E HA -0.175 4.176 4.350 0.001 0.000 0.193 137 E C 2.106 178.606 176.600 -0.166 0.000 0.989 137 E CA 1.249 57.502 56.400 -0.246 0.000 0.800 137 E CB -0.052 29.594 29.700 -0.089 0.000 0.746 137 E HN 0.371 nan 8.360 nan 0.000 0.452 138 L N 0.517 121.638 121.223 -0.169 0.000 2.083 138 L HA -0.188 4.152 4.340 0.001 0.000 0.209 138 L C 2.571 179.404 176.870 -0.062 0.000 1.083 138 L CA 1.064 55.847 54.840 -0.095 0.000 0.752 138 L CB -0.343 41.653 42.059 -0.106 0.000 0.899 138 L HN 0.090 nan 8.230 nan 0.000 0.433 139 R N -0.983 119.436 120.500 -0.135 0.000 2.075 139 R HA -0.159 4.182 4.340 0.001 0.000 0.232 139 R C 2.277 178.606 176.300 0.050 0.000 1.126 139 R CA 1.273 57.329 56.100 -0.073 0.000 0.963 139 R CB -0.359 29.859 30.300 -0.138 0.000 0.858 139 R HN 0.277 nan 8.270 nan 0.000 0.435 140 Y N 0.200 120.499 120.300 -0.002 0.000 2.333 140 Y HA -0.052 4.499 4.550 0.001 0.000 0.290 140 Y C 2.079 177.979 175.900 0.000 0.000 1.144 140 Y CA 0.441 58.539 58.100 -0.002 0.000 1.228 140 Y CB -0.493 37.963 38.460 -0.007 0.000 0.985 140 Y HN 0.064 nan 8.280 nan 0.000 0.542 141 A N -0.849 122.057 122.820 0.142 0.000 2.337 141 A HA 0.486 4.807 4.320 0.001 0.000 0.227 141 A C 1.948 179.570 177.584 0.064 0.000 1.259 141 A CA 0.594 52.682 52.037 0.085 0.000 0.870 141 A CB -0.922 18.111 19.000 0.056 0.000 0.927 141 A HN 0.528 nan 8.150 nan 0.000 0.497 142 G N -0.609 108.232 108.800 0.068 0.000 2.143 142 G HA2 -0.222 3.739 3.960 0.001 0.000 0.248 142 G HA3 -0.222 3.739 3.960 0.001 0.000 0.248 142 G C 0.003 174.932 174.900 0.048 0.000 0.991 142 G CA 0.405 45.538 45.100 0.055 0.000 0.689 142 G HN 0.516 nan 8.290 nan 0.000 0.522 143 I N 0.154 120.751 120.570 0.044 0.000 2.355 143 I HA 0.370 4.541 4.170 0.001 0.000 0.288 143 I C 0.821 176.971 176.117 0.055 0.000 0.999 143 I CA -0.392 60.942 61.300 0.056 0.000 1.163 143 I CB 1.709 39.750 38.000 0.069 0.000 1.316 143 I HN 0.089 nan 8.210 nan 0.000 0.454 144 Q N 3.429 123.268 119.800 0.064 0.000 2.086 144 Q HA 0.051 4.391 4.340 0.001 0.000 0.220 144 Q C -0.212 175.838 176.000 0.084 0.000 0.792 144 Q CA -0.042 55.798 55.803 0.063 0.000 1.062 144 Q CB 0.770 29.533 28.738 0.042 0.000 1.198 144 Q HN 0.731 nan 8.270 nan 0.000 0.466 145 D N -0.628 119.833 120.400 0.102 0.000 2.424 145 D HA 0.007 4.648 4.640 0.001 0.000 0.220 145 D C -0.235 176.131 176.300 0.110 0.000 1.150 145 D CA -0.399 53.654 54.000 0.089 0.000 0.831 145 D CB -0.245 40.588 40.800 0.054 0.000 0.981 145 D HN -0.026 nan 8.370 nan 0.000 0.500 146 F N 2.023 121.992 119.950 0.031 0.000 2.424 146 F HA 0.358 4.886 4.527 0.001 0.000 0.356 146 F C 0.246 176.087 175.800 0.068 0.000 1.110 146 F CA -0.774 57.248 58.000 0.037 0.000 1.161 146 F CB 0.913 39.923 39.000 0.016 0.000 1.115 146 F HN -0.280 nan 8.300 nan 0.000 0.507 147 K N 5.440 125.899 120.400 0.098 0.000 2.270 147 K HA 0.715 5.035 4.320 0.001 0.000 0.255 147 K C -1.940 174.863 176.600 0.337 0.000 0.936 147 K CA -0.699 55.739 56.287 0.250 0.000 0.809 147 K CB 1.626 34.299 32.500 0.287 0.000 1.131 147 K HN 0.485 nan 8.250 nan 0.000 0.427 148 V N 3.905 124.015 119.914 0.328 0.000 2.540 148 V HA 0.392 4.513 4.120 0.001 0.000 0.302 148 V C -0.778 175.445 176.094 0.216 0.000 1.035 148 V CA -0.978 61.514 62.300 0.321 0.000 0.873 148 V CB 1.821 33.810 31.823 0.277 0.000 0.992 148 V HN 0.534 nan 8.190 nan 0.000 0.428 149 V N 5.250 125.303 119.914 0.232 0.000 2.384 149 V HA 0.518 4.638 4.120 0.001 0.000 0.287 149 V C -0.256 175.922 176.094 0.141 0.000 1.020 149 V CA -0.502 61.872 62.300 0.123 0.000 0.850 149 V CB 1.894 33.760 31.823 0.072 0.000 0.987 149 V HN 0.636 nan 8.190 nan 0.000 0.436 150 V N 6.746 126.723 119.914 0.105 0.000 2.513 150 V HA 0.755 4.876 4.120 0.001 0.000 0.299 150 V C -0.429 175.733 176.094 0.112 0.000 1.035 150 V CA -0.554 61.810 62.300 0.106 0.000 0.889 150 V CB 1.487 33.355 31.823 0.074 0.000 0.988 150 V HN 0.820 nan 8.190 nan 0.000 0.440 151 L N 2.035 123.342 121.223 0.140 0.000 2.622 151 L HA 0.824 5.165 4.340 0.001 0.000 0.258 151 L C -0.640 176.335 176.870 0.174 0.000 0.996 151 L CA -0.495 54.451 54.840 0.176 0.000 0.858 151 L CB 2.141 44.383 42.059 0.305 0.000 1.449 151 L HN 0.329 nan 8.230 nan 0.000 0.411 152 S N 0.510 116.296 115.700 0.143 0.000 2.456 152 S HA 0.352 4.822 4.470 0.001 0.000 0.316 152 S C 0.424 175.080 174.600 0.095 0.000 1.089 152 S CA -0.328 57.911 58.200 0.065 0.000 1.101 152 S CB 0.653 63.830 63.200 -0.039 0.000 0.995 152 S HN 0.831 nan 8.310 nan 0.000 0.468 153 Y N 2.340 122.750 120.300 0.183 0.000 2.193 153 Y HA -0.202 4.349 4.550 0.002 0.000 0.285 153 Y C 2.016 178.068 175.900 0.253 0.000 1.166 153 Y CA 1.504 59.723 58.100 0.199 0.000 1.181 153 Y CB -1.016 37.533 38.460 0.148 0.000 0.976 153 Y HN 0.632 nan 8.280 nan 0.000 0.520 154 A N 0.937 123.496 122.820 -0.435 0.000 1.978 154 A HA -0.204 4.117 4.320 0.001 0.000 0.220 154 A C 1.746 179.075 177.584 -0.424 0.000 1.170 154 A CA 1.785 53.584 52.037 -0.397 0.000 0.636 154 A CB -0.901 17.545 19.000 -0.924 0.000 0.810 154 A HN 0.566 nan 8.150 nan 0.000 0.448 155 D N -0.961 119.244 120.400 -0.325 0.000 2.354 155 D HA -0.105 4.536 4.640 0.001 0.000 0.216 155 D C 0.682 176.820 176.300 -0.271 0.000 0.970 155 D CA 0.827 54.603 54.000 -0.373 0.000 0.905 155 D CB -0.327 40.291 40.800 -0.304 0.000 0.903 155 D HN 0.547 nan 8.370 nan 0.000 0.508 156 F N -0.060 119.838 119.950 -0.087 0.000 2.765 156 F HA 0.071 4.599 4.527 0.002 0.000 0.302 156 F C 0.974 176.809 175.800 0.059 0.000 1.111 156 F CA 0.025 58.030 58.000 0.008 0.000 1.359 156 F CB 0.472 39.511 39.000 0.065 0.000 1.097 156 F HN -0.293 nan 8.300 nan 0.000 0.577 157 V N 1.852 121.879 119.914 0.188 0.000 2.192 157 V HA 0.117 4.238 4.120 0.001 0.000 0.264 157 V C 0.707 176.936 176.094 0.226 0.000 1.155 157 V CA -0.190 62.279 62.300 0.281 0.000 1.005 157 V CB 0.090 32.242 31.823 0.548 0.000 1.201 157 V HN 0.354 nan 8.190 nan 0.000 0.468 158 K N 0.336 120.812 120.400 0.126 0.000 2.425 158 K HA 0.211 4.532 4.320 0.001 0.000 0.201 158 K C 0.534 177.182 176.600 0.081 0.000 1.128 158 K CA -0.448 55.897 56.287 0.097 0.000 1.000 158 K CB 0.523 33.030 32.500 0.012 0.000 0.961 158 K HN 0.399 nan 8.250 nan 0.000 0.555 159 D N 3.372 123.821 120.400 0.081 0.000 2.502 159 D HA 0.010 4.651 4.640 0.001 0.000 0.249 159 D C -1.558 174.775 176.300 0.055 0.000 1.188 159 D CA -1.558 52.480 54.000 0.063 0.000 0.890 159 D CB 1.313 42.154 40.800 0.068 0.000 1.140 159 D HN -0.019 nan 8.370 nan 0.000 0.505 160 P HA -0.205 nan 4.420 nan 0.000 0.216 160 P C 0.996 178.317 177.300 0.034 0.000 1.154 160 P CA 2.182 65.302 63.100 0.035 0.000 0.865 160 P CB 0.090 31.810 31.700 0.034 0.000 0.789 161 A N -0.825 122.017 122.820 0.036 0.000 1.908 161 A HA -0.180 4.140 4.320 0.001 0.000 0.218 161 A C 2.324 179.931 177.584 0.039 0.000 1.181 161 A CA 1.996 54.053 52.037 0.035 0.000 0.627 161 A CB -1.713 17.306 19.000 0.032 0.000 0.818 161 A HN 0.050 nan 8.150 nan 0.000 0.445 162 V N 0.601 120.545 119.914 0.050 0.000 2.307 162 V HA -0.229 3.891 4.120 0.001 0.000 0.245 162 V C 2.427 178.559 176.094 0.063 0.000 1.045 162 V CA 1.650 63.987 62.300 0.062 0.000 1.024 162 V CB -0.691 31.188 31.823 0.094 0.000 0.651 162 V HN 0.512 nan 8.190 nan 0.000 0.449 163 I N 0.045 120.643 120.570 0.046 0.000 2.208 163 I HA -0.221 3.950 4.170 0.001 0.000 0.245 163 I C 2.684 178.853 176.117 0.087 0.000 1.097 163 I CA 1.518 62.826 61.300 0.013 0.000 1.363 163 I CB -1.317 36.599 38.000 -0.140 0.000 1.051 163 I HN 0.400 nan 8.210 nan 0.000 0.413 164 Q N 0.459 120.295 119.800 0.059 0.000 2.061 164 Q HA -0.221 4.120 4.340 0.001 0.000 0.204 164 Q C 2.187 178.220 176.000 0.054 0.000 0.984 164 Q CA 1.394 57.236 55.803 0.065 0.000 0.846 164 Q CB -0.420 28.345 28.738 0.044 0.000 0.902 164 Q HN 0.562 nan 8.270 nan 0.000 0.421 165 Q N 0.317 120.136 119.800 0.032 0.000 2.020 165 Q HA -0.057 4.283 4.340 0.001 0.000 0.202 165 Q C 2.397 178.374 176.000 -0.039 0.000 0.982 165 Q CA 1.026 56.830 55.803 0.002 0.000 0.838 165 Q CB -0.381 28.357 28.738 -0.000 0.000 0.899 165 Q HN 0.408 nan 8.270 nan 0.000 0.423 166 L N -1.083 120.108 121.223 -0.054 0.000 2.093 166 L HA -0.142 4.199 4.340 0.001 0.000 0.208 166 L C 0.396 176.972 176.870 -0.490 0.000 1.085 166 L CA 0.968 55.654 54.840 -0.257 0.000 0.755 166 L CB -0.145 41.780 42.059 -0.225 0.000 0.904 166 L HN 0.176 nan 8.230 nan 0.000 0.435 167 Y N -0.931 119.361 120.300 -0.012 0.000 2.658 167 Y HA 0.254 4.805 4.550 0.002 0.000 0.362 167 Y C -1.549 174.364 175.900 0.022 0.000 1.017 167 Y CA -2.267 55.848 58.100 0.025 0.000 1.134 167 Y CB -0.014 38.501 38.460 0.091 0.000 1.144 167 Y HN -0.069 nan 8.280 nan 0.000 0.655 168 P HA -0.177 nan 4.420 nan 0.000 0.221 168 P C 0.600 177.941 177.300 0.068 0.000 1.145 168 P CA 1.528 64.663 63.100 0.059 0.000 0.795 168 P CB 0.634 32.345 31.700 0.018 0.000 0.775 169 E N -0.305 119.946 120.200 0.085 0.000 2.478 169 E HA 0.265 4.616 4.350 0.001 0.000 0.194 169 E C 1.209 177.860 176.600 0.085 0.000 1.045 169 E CA 0.407 56.849 56.400 0.069 0.000 0.868 169 E CB -0.009 29.725 29.700 0.056 0.000 0.885 169 E HN 0.298 nan 8.360 nan 0.000 0.505 170 G N 1.399 110.280 108.800 0.136 0.000 2.697 170 G HA2 -0.118 3.843 3.960 0.001 0.000 0.684 170 G HA3 -0.118 3.843 3.960 0.001 0.000 0.684 170 G C -1.398 173.594 174.900 0.153 0.000 1.274 170 G CA -0.923 44.249 45.100 0.120 0.000 0.806 170 G HN 0.054 nan 8.290 nan 0.000 0.644 171 F N 2.424 122.294 119.950 -0.133 0.000 2.408 171 F HA 0.684 5.212 4.527 0.001 0.000 0.344 171 F C 1.147 176.756 175.800 -0.319 0.000 1.112 171 F CA -1.599 56.151 58.000 -0.417 0.000 1.096 171 F CB 1.175 39.859 39.000 -0.527 0.000 1.129 171 F HN 0.352 nan 8.300 nan 0.000 0.486 172 L N 5.410 126.105 121.223 -0.880 0.000 2.700 172 L HA 0.385 4.726 4.340 0.001 0.000 0.234 172 L C 0.663 176.982 176.870 -0.918 0.000 1.156 172 L CA 0.250 54.685 54.840 -0.676 0.000 0.946 172 L CB -0.808 41.020 42.059 -0.385 0.000 1.216 172 L HN 0.932 nan 8.230 nan 0.000 0.493 173 G N -1.390 106.287 108.800 -1.872 0.000 2.629 173 G HA2 -0.219 3.742 3.960 0.001 0.000 0.686 173 G HA3 -0.219 3.742 3.960 0.001 0.000 0.686 173 G C -0.561 173.751 174.900 -0.980 0.000 1.232 173 G CA -0.602 43.750 45.100 -1.246 0.000 0.803 173 G HN 0.194 nan 8.290 nan 0.000 0.638 174 W N -0.180 120.968 121.300 -0.252 0.000 2.678 174 W HA 0.162 4.822 4.660 -0.000 0.000 0.256 174 W C 2.079 178.512 176.519 -0.144 0.000 1.280 174 W CA 0.855 58.155 57.345 -0.076 0.000 1.345 174 W CB 0.148 29.579 29.460 -0.047 0.000 1.118 174 W HN 0.640 nan 8.180 nan 0.000 0.629 175 D N 1.007 121.414 120.400 0.012 0.000 2.221 175 D HA -0.149 4.492 4.640 0.001 0.000 0.204 175 D C 1.750 178.058 176.300 0.012 0.000 0.982 175 D CA 1.540 55.522 54.000 -0.031 0.000 0.857 175 D CB -0.322 40.456 40.800 -0.038 0.000 0.934 175 D HN 0.374 nan 8.370 nan 0.000 0.475 176 I N -1.904 118.666 120.570 -0.001 0.000 3.904 176 I HA 0.162 4.332 4.170 0.001 0.000 0.333 176 I C 0.297 176.479 176.117 0.108 0.000 1.361 176 I CA -0.085 61.253 61.300 0.063 0.000 1.116 176 I CB 0.237 38.246 38.000 0.016 0.000 1.028 176 I HN -0.381 nan 8.210 nan 0.000 0.398 177 E N 2.655 122.930 120.200 0.124 0.000 2.515 177 E HA 0.058 4.409 4.350 0.001 0.000 0.315 177 E C -0.783 175.982 176.600 0.275 0.000 1.523 177 E CA 0.089 56.615 56.400 0.209 0.000 1.704 177 E CB -0.514 29.339 29.700 0.255 0.000 1.395 177 E HN 0.482 nan 8.360 nan 0.000 0.490 178 H N -0.601 118.565 119.070 0.160 0.000 2.638 178 H HA 0.376 4.933 4.556 0.001 0.000 0.303 178 H C 0.981 176.411 175.328 0.169 0.000 1.034 178 H CA 0.352 56.486 56.048 0.143 0.000 1.225 178 H CB 0.557 30.353 29.762 0.057 0.000 1.394 178 H HN 0.377 nan 8.280 nan 0.000 0.477 179 G N 3.302 112.032 108.800 -0.116 0.000 2.160 179 G HA2 -0.240 3.721 3.960 0.001 0.000 0.251 179 G HA3 -0.240 3.721 3.960 0.001 0.000 0.251 179 G C 0.631 175.646 174.900 0.192 0.000 1.008 179 G CA 0.454 45.562 45.100 0.013 0.000 0.724 179 G HN 1.027 nan 8.290 nan 0.000 0.514 180 G N -1.327 107.593 108.800 0.200 0.000 2.695 180 G HA2 0.553 4.514 3.960 0.001 0.000 0.213 180 G HA3 0.553 4.514 3.960 0.001 0.000 0.213 180 G C 1.319 176.340 174.900 0.202 0.000 1.406 180 G CA 0.491 45.700 45.100 0.181 0.000 1.049 180 G HN 0.665 nan 8.290 nan 0.000 0.573 181 V N -0.351 119.673 119.914 0.184 0.000 2.287 181 V HA -0.173 3.948 4.120 0.001 0.000 0.248 181 V C 2.321 178.513 176.094 0.164 0.000 1.053 181 V CA 2.260 64.627 62.300 0.112 0.000 1.027 181 V CB -0.866 30.957 31.823 0.001 0.000 0.646 181 V HN 0.514 nan 8.190 nan 0.000 0.447 182 F N 1.093 121.146 119.950 0.172 0.000 2.026 182 F HA -0.231 4.297 4.527 0.002 0.000 0.296 182 F C 2.547 178.485 175.800 0.229 0.000 1.133 182 F CA 2.426 60.563 58.000 0.229 0.000 1.188 182 F CB -0.262 38.964 39.000 0.376 0.000 0.968 182 F HN 0.184 nan 8.300 nan 0.000 0.476 183 E N -0.958 119.538 120.200 0.494 0.000 2.106 183 E HA -0.160 4.190 4.350 0.001 0.000 0.192 183 E C 2.079 178.774 176.600 0.158 0.000 0.984 183 E CA 1.668 58.272 56.400 0.339 0.000 0.806 183 E CB -0.354 29.571 29.700 0.375 0.000 0.750 183 E HN 0.403 nan 8.360 nan 0.000 0.458 184 T N 0.620 115.275 114.554 0.169 0.000 2.746 184 T HA -0.120 4.230 4.350 0.001 0.000 0.267 184 T C 2.136 176.870 174.700 0.056 0.000 1.039 184 T CA 1.272 63.455 62.100 0.138 0.000 1.142 184 T CB -0.147 68.853 68.868 0.220 0.000 0.866 184 T HN 0.032 nan 8.240 nan 0.000 0.444 185 S N 1.116 116.819 115.700 0.005 0.000 2.368 185 S HA 0.082 4.552 4.470 0.001 0.000 0.224 185 S C 2.007 176.557 174.600 -0.084 0.000 1.029 185 S CA 0.704 58.867 58.200 -0.060 0.000 0.988 185 S CB -0.427 62.702 63.200 -0.119 0.000 0.838 185 S HN 0.334 nan 8.310 nan 0.000 0.462 186 L N 0.842 121.996 121.223 -0.114 0.000 2.046 186 L HA -0.102 4.239 4.340 0.001 0.000 0.208 186 L C 2.486 179.332 176.870 -0.040 0.000 1.077 186 L CA 0.965 55.739 54.840 -0.111 0.000 0.747 186 L CB -0.339 41.649 42.059 -0.120 0.000 0.896 186 L HN 0.347 nan 8.230 nan 0.000 0.432 187 M N -0.796 118.811 119.600 0.012 0.000 2.175 187 M HA -0.179 4.301 4.480 0.001 0.000 0.264 187 M C 2.277 178.597 176.300 0.033 0.000 1.063 187 M CA 1.602 56.937 55.300 0.059 0.000 1.119 187 M CB -0.792 31.843 32.600 0.059 0.000 1.377 187 M HN 0.267 nan 8.290 nan 0.000 0.415 188 L N -0.564 120.664 121.223 0.007 0.000 2.201 188 L HA -0.122 4.219 4.340 0.001 0.000 0.212 188 L C 2.455 179.303 176.870 -0.037 0.000 1.105 188 L CA 0.883 55.720 54.840 -0.004 0.000 0.775 188 L CB -0.675 41.380 42.059 -0.007 0.000 0.913 188 L HN 0.235 nan 8.230 nan 0.000 0.440 189 A N -0.958 121.826 122.820 -0.060 0.000 2.132 189 A HA 0.120 4.441 4.320 0.001 0.000 0.213 189 A C 2.026 179.528 177.584 -0.136 0.000 1.154 189 A CA 0.669 52.654 52.037 -0.087 0.000 0.753 189 A CB 0.024 18.970 19.000 -0.090 0.000 0.826 189 A HN 0.364 nan 8.150 nan 0.000 0.469 190 L N -3.501 117.621 121.223 -0.167 0.000 2.600 190 L HA 0.236 4.577 4.340 0.001 0.000 0.213 190 L C 0.041 176.541 176.870 -0.618 0.000 1.045 190 L CA 0.420 55.029 54.840 -0.385 0.000 0.863 190 L CB 0.453 42.291 42.059 -0.368 0.000 1.189 190 L HN 0.349 nan 8.230 nan 0.000 0.484 191 Y N 0.082 120.358 120.300 -0.039 0.000 2.473 191 Y HA 0.258 4.809 4.550 0.001 0.000 0.345 191 Y C -1.728 174.154 175.900 -0.030 0.000 0.932 191 Y CA -2.103 55.975 58.100 -0.036 0.000 1.124 191 Y CB -0.030 38.404 38.460 -0.045 0.000 1.162 191 Y HN -0.057 nan 8.280 nan 0.000 0.629 192 P HA -0.205 nan 4.420 nan 0.000 0.217 192 P C 0.555 177.884 177.300 0.049 0.000 1.148 192 P CA 1.673 64.796 63.100 0.038 0.000 0.828 192 P CB 0.578 32.282 31.700 0.005 0.000 0.783 193 D N -0.392 120.043 120.400 0.058 0.000 2.310 193 D HA -0.033 4.607 4.640 0.001 0.000 0.212 193 D C 1.704 178.028 176.300 0.039 0.000 0.965 193 D CA 0.699 54.727 54.000 0.045 0.000 0.879 193 D CB -0.420 40.408 40.800 0.046 0.000 0.921 193 D HN 0.304 nan 8.370 nan 0.000 0.510 194 L N 0.092 121.345 121.223 0.051 0.000 2.628 194 L HA 0.156 4.496 4.340 0.001 0.000 0.229 194 L C -0.065 176.808 176.870 0.004 0.000 1.137 194 L CA -0.071 54.776 54.840 0.012 0.000 0.909 194 L CB 0.618 42.667 42.059 -0.018 0.000 1.137 194 L HN -0.239 nan 8.230 nan 0.000 0.470 195 V N -0.659 119.273 119.914 0.030 0.000 2.604 195 V HA 0.331 4.452 4.120 0.001 0.000 0.305 195 V C -0.789 175.344 176.094 0.065 0.000 1.043 195 V CA -0.676 61.651 62.300 0.045 0.000 0.888 195 V CB 2.350 34.213 31.823 0.067 0.000 0.995 195 V HN 0.039 nan 8.190 nan 0.000 0.429 196 D N 4.159 124.618 120.400 0.098 0.000 2.441 196 D HA 0.206 4.846 4.640 0.001 0.000 0.287 196 D C 0.862 177.243 176.300 0.136 0.000 1.198 196 D CA -0.395 53.664 54.000 0.097 0.000 0.894 196 D CB 1.933 42.785 40.800 0.087 0.000 1.070 196 D HN 0.314 nan 8.370 nan 0.000 0.499 197 L N 2.003 123.287 121.223 0.102 0.000 2.189 197 L HA -0.189 4.152 4.340 0.001 0.000 0.214 197 L C 1.987 178.872 176.870 0.025 0.000 1.097 197 L CA 1.786 56.663 54.840 0.062 0.000 0.764 197 L CB -0.168 41.909 42.059 0.029 0.000 0.900 197 L HN 0.302 nan 8.230 nan 0.000 0.436 198 D N -1.305 119.118 120.400 0.039 0.000 2.310 198 D HA -0.222 4.418 4.640 0.001 0.000 0.212 198 D C 1.732 178.060 176.300 0.046 0.000 0.965 198 D CA 0.764 54.781 54.000 0.029 0.000 0.879 198 D CB -0.293 40.525 40.800 0.030 0.000 0.921 198 D HN 0.410 nan 8.370 nan 0.000 0.510 199 R N 0.512 121.063 120.500 0.085 0.000 2.299 199 R HA 0.151 4.491 4.340 0.001 0.000 0.197 199 R C 0.462 176.837 176.300 0.126 0.000 0.971 199 R CA -0.175 56.005 56.100 0.133 0.000 1.030 199 R CB 0.402 30.812 30.300 0.184 0.000 0.932 199 R HN 0.039 nan 8.270 nan 0.000 0.477 200 V N 2.174 122.089 119.914 0.002 0.000 2.617 200 V HA -0.043 4.077 4.120 0.001 0.000 0.304 200 V C 0.414 176.457 176.094 -0.086 0.000 1.040 200 V CA 0.383 62.584 62.300 -0.164 0.000 1.149 200 V CB 1.337 32.960 31.823 -0.333 0.000 0.914 200 V HN -0.069 nan 8.190 nan 0.000 0.487 201 V N 4.542 124.402 119.914 -0.091 0.000 2.348 201 V HA 0.169 4.289 4.120 0.001 0.000 0.270 201 V C 0.379 176.409 176.094 -0.107 0.000 1.037 201 V CA -0.413 61.863 62.300 -0.040 0.000 0.872 201 V CB 1.347 33.167 31.823 -0.005 0.000 1.002 201 V HN 0.931 nan 8.190 nan 0.000 0.464 202 D N 4.107 124.449 120.400 -0.097 0.000 2.688 202 D HA 0.123 4.764 4.640 0.001 0.000 0.228 202 D C 0.442 176.678 176.300 -0.107 0.000 1.116 202 D CA -0.193 53.718 54.000 -0.148 0.000 1.023 202 D CB -0.296 40.449 40.800 -0.092 0.000 1.100 202 D HN 0.804 nan 8.370 nan 0.000 0.487 203 H N -0.373 118.673 119.070 -0.040 0.000 2.488 203 H HA 0.590 5.147 4.556 0.001 0.000 0.347 203 H C -2.306 173.001 175.328 -0.036 0.000 1.174 203 H CA -2.141 53.887 56.048 -0.035 0.000 1.307 203 H CB -0.298 29.444 29.762 -0.034 0.000 1.517 203 H HN -0.002 nan 8.280 nan 0.000 0.554 204 P HA 0.152 nan 4.420 nan 0.000 0.272 204 P C -2.576 174.819 177.300 0.157 0.000 1.223 204 P CA -1.297 61.850 63.100 0.078 0.000 0.784 204 P CB 0.009 31.728 31.700 0.031 0.000 0.923 205 P HA 0.011 nan 4.420 nan 0.000 0.264 205 P C -0.175 177.128 177.300 0.005 0.000 1.183 205 P CA 0.513 63.639 63.100 0.044 0.000 0.763 205 P CB 0.066 31.749 31.700 -0.028 0.000 0.807 206 A N 3.166 125.986 122.820 0.001 0.000 2.477 206 A HA 0.476 4.797 4.320 0.001 0.000 0.246 206 A C 0.467 177.876 177.584 -0.293 0.000 1.078 206 A CA 0.350 52.268 52.037 -0.199 0.000 0.770 206 A CB -0.381 18.525 19.000 -0.157 0.000 1.011 206 A HN 0.590 nan 8.150 nan 0.000 0.494 207 T N -0.297 113.958 114.554 -0.498 0.000 2.861 207 T HA 0.756 5.107 4.350 0.001 0.000 0.287 207 T C -0.700 173.629 174.700 -0.618 0.000 1.003 207 T CA -0.461 61.417 62.100 -0.370 0.000 0.977 207 T CB 0.841 69.587 68.868 -0.202 0.000 0.996 207 T HN 0.341 nan 8.240 nan 0.000 0.448 208 F N 1.642 121.532 119.950 -0.101 0.000 2.603 208 F HA 0.701 5.228 4.527 0.000 0.000 0.317 208 F C -1.920 173.764 175.800 -0.193 0.000 1.066 208 F CA -2.010 55.898 58.000 -0.153 0.000 0.941 208 F CB 1.444 40.350 39.000 -0.157 0.000 1.291 208 F HN 0.513 nan 8.300 nan 0.000 0.472 209 P HA 0.288 nan 4.420 nan 0.000 0.276 209 P C -2.615 174.530 177.300 -0.257 0.000 1.261 209 P CA -1.627 61.322 63.100 -0.251 0.000 0.800 209 P CB 0.457 31.832 31.700 -0.541 0.000 1.066 210 P HA 0.088 nan 4.420 nan 0.000 0.271 210 P C -0.893 176.469 177.300 0.103 0.000 1.535 210 P CA 0.548 63.657 63.100 0.015 0.000 0.820 210 P CB -0.948 30.804 31.700 0.085 0.000 1.606 211 Y N -3.905 116.407 120.300 0.020 0.000 2.705 211 Y HA 0.710 5.261 4.550 0.001 0.000 0.332 211 Y C -1.263 174.618 175.900 -0.031 0.000 1.221 211 Y CA -1.799 56.305 58.100 0.005 0.000 1.059 211 Y CB 0.665 39.133 38.460 0.013 0.000 1.298 211 Y HN -0.357 nan 8.280 nan 0.000 0.459 212 D N 0.177 120.696 120.400 0.197 0.000 2.457 212 D HA 0.703 5.344 4.640 0.001 0.000 0.240 212 D C -1.540 174.749 176.300 -0.018 0.000 1.041 212 D CA -0.461 53.523 54.000 -0.027 0.000 0.861 212 D CB 2.600 43.357 40.800 -0.072 0.000 1.394 212 D HN 0.581 nan 8.370 nan 0.000 0.473 213 V N 2.797 122.551 119.914 -0.268 0.000 2.604 213 V HA 0.586 4.706 4.120 0.001 0.000 0.305 213 V C -0.982 174.785 176.094 -0.545 0.000 1.043 213 V CA -0.631 61.544 62.300 -0.207 0.000 0.888 213 V CB 1.170 32.972 31.823 -0.034 0.000 0.995 213 V HN 0.438 nan 8.190 nan 0.000 0.429 214 F N 3.910 123.889 119.950 0.048 0.000 2.556 214 F HA 0.670 5.197 4.527 -0.001 0.000 0.314 214 F C -1.640 174.171 175.800 0.019 0.000 1.106 214 F CA -1.901 56.117 58.000 0.029 0.000 0.911 214 F CB 1.375 40.397 39.000 0.036 0.000 1.190 214 F HN 0.391 nan 8.300 nan 0.000 0.448 215 P HA 0.114 nan 4.420 nan 0.000 0.269 215 P C -0.458 176.872 177.300 0.049 0.000 1.215 215 P CA -0.298 62.908 63.100 0.177 0.000 0.780 215 P CB 1.351 33.107 31.700 0.093 0.000 0.898 216 V N 2.100 122.038 119.914 0.039 0.000 2.557 216 V HA -0.069 4.051 4.120 0.001 0.000 0.301 216 V C 0.190 176.163 176.094 -0.201 0.000 1.026 216 V CA 0.305 62.531 62.300 -0.122 0.000 1.137 216 V CB -0.167 31.628 31.823 -0.047 0.000 0.917 216 V HN 0.653 nan 8.190 nan 0.000 0.484 217 D N 8.183 128.462 120.400 -0.201 0.000 2.347 217 D HA 0.376 5.017 4.640 0.001 0.000 0.235 217 D C -1.614 174.525 176.300 -0.267 0.000 1.149 217 D CA -2.239 51.649 54.000 -0.187 0.000 0.850 217 D CB 1.909 42.651 40.800 -0.096 0.000 1.061 217 D HN 0.327 nan 8.370 nan 0.000 0.487 218 P HA -0.128 nan 4.420 nan 0.000 0.217 218 P C 0.950 178.189 177.300 -0.102 0.000 1.148 218 P CA 1.253 64.120 63.100 -0.389 0.000 0.828 218 P CB 0.207 31.732 31.700 -0.292 0.000 0.783 219 A N -0.128 122.643 122.820 -0.082 0.000 2.125 219 A HA -0.164 4.157 4.320 0.001 0.000 0.219 219 A C 1.933 179.506 177.584 -0.019 0.000 1.156 219 A CA 1.122 53.137 52.037 -0.037 0.000 0.671 219 A CB -0.839 18.138 19.000 -0.037 0.000 0.794 219 A HN 0.188 nan 8.150 nan 0.000 0.459 220 R N -0.570 119.930 120.500 0.001 0.000 2.317 220 R HA 0.097 4.438 4.340 0.001 0.000 0.208 220 R C -0.463 175.907 176.300 0.117 0.000 0.914 220 R CA 0.338 56.464 56.100 0.042 0.000 1.060 220 R CB 0.036 30.396 30.300 0.101 0.000 1.015 220 R HN 0.274 nan 8.270 nan 0.000 0.498 221 T N 2.244 116.882 114.554 0.140 0.000 2.829 221 T HA 0.313 4.664 4.350 0.001 0.000 0.280 221 T C -2.553 172.214 174.700 0.111 0.000 0.999 221 T CA -1.718 60.516 62.100 0.222 0.000 0.983 221 T CB 2.294 71.420 68.868 0.429 0.000 0.968 221 T HN -0.181 nan 8.240 nan 0.000 0.446 222 P HA 0.122 nan 4.420 nan 0.000 0.264 222 P C 0.645 177.955 177.300 0.015 0.000 1.183 222 P CA -0.048 62.944 63.100 -0.179 0.000 0.763 222 P CB 0.382 31.710 31.700 -0.620 0.000 0.807 223 A N 6.390 129.222 122.820 0.020 0.000 1.940 223 A HA -0.194 4.127 4.320 0.001 0.000 0.221 223 A C -0.341 177.373 177.584 0.217 0.000 1.190 223 A CA 1.990 54.105 52.037 0.131 0.000 0.647 223 A CB -2.462 16.595 19.000 0.094 0.000 0.821 223 A HN 0.526 nan 8.150 nan 0.000 0.457 224 P HA 0.092 nan 4.420 nan 0.000 0.222 224 P C 1.117 178.441 177.300 0.039 0.000 1.147 224 P CA 1.695 64.708 63.100 -0.144 0.000 0.790 224 P CB -0.048 31.467 31.700 -0.308 0.000 0.780 225 G N -2.020 106.827 108.800 0.078 0.000 2.232 225 G HA2 -0.203 3.758 3.960 0.001 0.000 0.226 225 G HA3 -0.203 3.758 3.960 0.001 0.000 0.226 225 G C 0.450 175.344 174.900 -0.009 0.000 0.996 225 G CA 0.217 45.189 45.100 -0.213 0.000 0.626 225 G HN 0.531 nan 8.290 nan 0.000 0.509 226 T N -0.444 114.180 114.554 0.116 0.000 2.904 226 T HA 0.694 5.045 4.350 0.001 0.000 0.290 226 T C 1.390 176.274 174.700 0.306 0.000 1.018 226 T CA -0.184 62.057 62.100 0.234 0.000 1.075 226 T CB 1.809 70.839 68.868 0.269 0.000 0.986 226 T HN 0.261 nan 8.240 nan 0.000 0.523 227 L N 0.889 122.298 121.223 0.310 0.000 2.616 227 L HA 0.266 4.607 4.340 0.001 0.000 0.229 227 L C 0.951 178.002 176.870 0.302 0.000 1.110 227 L CA -0.163 54.851 54.840 0.289 0.000 0.884 227 L CB 0.033 42.253 42.059 0.268 0.000 1.115 227 L HN 0.972 nan 8.230 nan 0.000 0.481 228 S N -2.399 113.448 115.700 0.244 0.000 2.565 228 S HA 0.324 4.794 4.470 0.001 0.000 0.269 228 S C -0.651 173.867 174.600 -0.138 0.000 1.153 228 S CA -0.674 57.559 58.200 0.056 0.000 0.835 228 S CB 1.929 65.162 63.200 0.055 0.000 1.122 228 S HN -0.064 nan 8.310 nan 0.000 0.462 229 S N 0.358 115.892 115.700 -0.276 0.000 2.548 229 S HA 0.568 5.038 4.470 0.001 0.000 0.277 229 S C 0.847 175.360 174.600 -0.145 0.000 1.315 229 S CA -0.095 57.927 58.200 -0.295 0.000 1.050 229 S CB 0.517 63.538 63.200 -0.298 0.000 0.918 229 S HN 1.504 nan 8.310 nan 0.000 0.497 230 A N 4.709 127.419 122.820 -0.184 0.000 2.379 230 A HA 0.257 4.578 4.320 0.001 0.000 0.236 230 A C 1.772 179.270 177.584 -0.144 0.000 1.272 230 A CA -0.120 51.842 52.037 -0.125 0.000 0.886 230 A CB -0.309 18.618 19.000 -0.121 0.000 0.962 230 A HN 0.952 nan 8.150 nan 0.000 0.504 231 K N 0.559 120.868 120.400 -0.152 0.000 2.089 231 K HA -0.199 4.122 4.320 0.001 0.000 0.210 231 K C 1.597 178.148 176.600 -0.081 0.000 1.048 231 K CA 2.025 58.242 56.287 -0.117 0.000 0.926 231 K CB -0.161 32.278 32.500 -0.102 0.000 0.714 231 K HN 0.566 nan 8.250 nan 0.000 0.448 232 T N -2.093 112.417 114.554 -0.073 0.000 3.188 232 T HA 0.383 4.733 4.350 0.001 0.000 0.250 232 T C 0.327 174.977 174.700 -0.082 0.000 1.077 232 T CA -0.130 61.928 62.100 -0.070 0.000 0.967 232 T CB 0.275 69.103 68.868 -0.067 0.000 1.006 232 T HN 0.239 nan 8.240 nan 0.000 0.552 233 A N 1.701 124.479 122.820 -0.070 0.000 2.386 233 A HA 0.656 4.976 4.320 0.001 0.000 0.248 233 A C 0.606 178.157 177.584 -0.055 0.000 1.082 233 A CA -0.206 51.793 52.037 -0.063 0.000 0.789 233 A CB 0.210 19.199 19.000 -0.019 0.000 1.025 233 A HN 1.059 nan 8.150 nan 0.000 0.490 234 S N 0.368 116.031 115.700 -0.062 0.000 2.565 234 S HA 0.451 4.922 4.470 0.001 0.000 0.269 234 S C 0.520 175.087 174.600 -0.056 0.000 1.153 234 S CA -0.304 57.865 58.200 -0.052 0.000 0.835 234 S CB 1.180 64.347 63.200 -0.056 0.000 1.122 234 S HN 0.869 nan 8.310 nan 0.000 0.462 235 R N 0.768 121.241 120.500 -0.046 0.000 2.091 235 R HA -0.131 4.210 4.340 0.001 0.000 0.238 235 R C 1.946 178.211 176.300 -0.058 0.000 1.136 235 R CA 2.055 58.125 56.100 -0.050 0.000 0.959 235 R CB -0.498 29.777 30.300 -0.042 0.000 0.856 235 R HN 0.898 nan 8.270 nan 0.000 0.437 236 E N 0.493 120.661 120.200 -0.054 0.000 2.085 236 E HA -0.219 4.131 4.350 0.001 0.000 0.194 236 E C 1.727 178.289 176.600 -0.064 0.000 0.994 236 E CA 1.462 57.830 56.400 -0.052 0.000 0.801 236 E CB 0.141 29.814 29.700 -0.045 0.000 0.743 236 E HN 0.319 nan 8.360 nan 0.000 0.453 237 K N -0.445 119.907 120.400 -0.080 0.000 2.057 237 K HA -0.097 4.224 4.320 0.001 0.000 0.207 237 K C 2.179 178.710 176.600 -0.115 0.000 1.049 237 K CA 1.080 57.304 56.287 -0.104 0.000 0.931 237 K CB -0.294 32.123 32.500 -0.139 0.000 0.714 237 K HN 0.218 nan 8.250 nan 0.000 0.440 238 G N 1.721 110.453 108.800 -0.114 0.000 2.418 238 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 238 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 238 G C 1.263 176.101 174.900 -0.104 0.000 1.158 238 G CA 0.649 45.672 45.100 -0.129 0.000 0.771 238 G HN 0.200 nan 8.290 nan 0.000 0.545 239 E N 0.247 120.400 120.200 -0.078 0.000 2.038 239 E HA -0.151 4.200 4.350 0.001 0.000 0.195 239 E C 2.495 179.067 176.600 -0.047 0.000 1.000 239 E CA 0.931 57.295 56.400 -0.061 0.000 0.803 239 E CB -0.686 28.985 29.700 -0.050 0.000 0.750 239 E HN 0.391 nan 8.360 nan 0.000 0.448 240 L N 1.284 122.482 121.223 -0.042 0.000 2.012 240 L HA -0.158 4.183 4.340 0.001 0.000 0.210 240 L C 2.326 179.195 176.870 -0.001 0.000 1.073 240 L CA 1.495 56.324 54.840 -0.018 0.000 0.748 240 L CB -0.622 41.428 42.059 -0.016 0.000 0.891 240 L HN 0.062 nan 8.230 nan 0.000 0.431 241 I N -1.115 119.436 120.570 -0.032 0.000 2.163 241 I HA -0.320 3.851 4.170 0.001 0.000 0.243 241 I C 2.423 178.550 176.117 0.017 0.000 1.085 241 I CA 1.441 62.734 61.300 -0.011 0.000 1.347 241 I CB -0.487 37.382 38.000 -0.219 0.000 1.044 241 I HN 0.349 nan 8.210 nan 0.000 0.408 242 L N 1.149 122.348 121.223 -0.039 0.000 2.012 242 L HA -0.254 4.087 4.340 0.001 0.000 0.210 242 L C 2.476 179.338 176.870 -0.013 0.000 1.073 242 L CA 2.128 56.945 54.840 -0.038 0.000 0.748 242 L CB -0.683 41.335 42.059 -0.068 0.000 0.891 242 L HN 0.241 nan 8.230 nan 0.000 0.431 243 E N -0.696 119.500 120.200 -0.007 0.000 2.051 243 E HA -0.168 4.182 4.350 0.001 0.000 0.192 243 E C 2.039 178.655 176.600 0.028 0.000 0.991 243 E CA 2.105 58.506 56.400 0.003 0.000 0.799 243 E CB -0.621 29.080 29.700 0.002 0.000 0.748 243 E HN 0.313 nan 8.360 nan 0.000 0.449 244 V N 0.159 120.108 119.914 0.058 0.000 2.287 244 V HA -0.362 3.759 4.120 0.001 0.000 0.248 244 V C 2.668 178.831 176.094 0.115 0.000 1.053 244 V CA 1.900 64.260 62.300 0.100 0.000 1.027 244 V CB -0.703 31.207 31.823 0.144 0.000 0.646 244 V HN 0.477 nan 8.190 nan 0.000 0.447 245 C N -0.708 118.665 119.300 0.122 0.000 2.436 245 C HA -0.108 4.352 4.460 0.001 0.000 0.277 245 C C 2.759 177.716 174.990 -0.055 0.000 1.241 245 C CA 0.906 59.978 59.018 0.090 0.000 1.721 245 C CB -0.874 26.966 27.740 0.166 0.000 2.043 245 C HN 0.439 nan 8.230 nan 0.000 0.472 246 V N 0.941 120.832 119.914 -0.039 0.000 2.255 246 V HA -0.285 3.836 4.120 0.001 0.000 0.247 246 V C 2.689 178.743 176.094 -0.066 0.000 1.051 246 V CA 2.245 64.505 62.300 -0.067 0.000 1.018 246 V CB -0.874 30.920 31.823 -0.048 0.000 0.641 246 V HN 0.598 nan 8.190 nan 0.000 0.445 247 Q N 0.330 120.114 119.800 -0.026 0.000 2.084 247 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 247 Q C 2.256 178.257 176.000 0.002 0.000 0.978 247 Q CA 2.263 58.062 55.803 -0.006 0.000 0.844 247 Q CB -0.570 28.179 28.738 0.018 0.000 0.898 247 Q HN 0.628 nan 8.270 nan 0.000 0.426 248 G N 1.159 109.973 108.800 0.024 0.000 2.421 248 G HA2 -0.204 3.757 3.960 0.001 0.000 0.216 248 G HA3 -0.204 3.757 3.960 0.001 0.000 0.216 248 G C 1.600 176.462 174.900 -0.064 0.000 1.171 248 G CA 0.826 45.996 45.100 0.117 0.000 0.775 248 G HN 0.372 nan 8.290 nan 0.000 0.543 249 I N 1.419 121.711 120.570 -0.463 0.000 2.226 249 I HA -0.156 4.015 4.170 0.001 0.000 0.245 249 I C 3.302 179.309 176.117 -0.184 0.000 1.100 249 I CA 0.898 61.849 61.300 -0.581 0.000 1.374 249 I CB -0.216 37.419 38.000 -0.608 0.000 1.057 249 I HN 0.241 nan 8.210 nan 0.000 0.413 250 A N 0.643 123.395 122.820 -0.114 0.000 1.908 250 A HA -0.263 4.058 4.320 0.001 0.000 0.218 250 A C 1.949 179.529 177.584 -0.007 0.000 1.181 250 A CA 2.246 54.257 52.037 -0.044 0.000 0.627 250 A CB -0.623 18.355 19.000 -0.035 0.000 0.818 250 A HN 0.350 nan 8.150 nan 0.000 0.445 251 D N -0.067 120.338 120.400 0.008 0.000 2.117 251 D HA -0.025 4.616 4.640 0.001 0.000 0.198 251 D C 2.259 178.589 176.300 0.049 0.000 0.982 251 D CA 1.519 55.541 54.000 0.036 0.000 0.828 251 D CB -0.499 40.334 40.800 0.055 0.000 0.967 251 D HN 0.422 nan 8.370 nan 0.000 0.464 252 A N 0.752 123.622 122.820 0.084 0.000 1.902 252 A HA -0.140 4.181 4.320 0.001 0.000 0.217 252 A C 2.364 179.964 177.584 0.028 0.000 1.181 252 A CA 0.954 53.053 52.037 0.104 0.000 0.623 252 A CB -0.718 18.441 19.000 0.264 0.000 0.818 252 A HN 0.211 nan 8.150 nan 0.000 0.443 253 I N -0.920 119.669 120.570 0.032 0.000 2.315 253 I HA -0.237 3.934 4.170 0.001 0.000 0.248 253 I C 2.664 178.818 176.117 0.062 0.000 1.117 253 I CA 1.088 62.422 61.300 0.057 0.000 1.404 253 I CB -0.357 37.715 38.000 0.120 0.000 1.071 253 I HN 0.296 nan 8.210 nan 0.000 0.419 254 R N 0.492 121.020 120.500 0.046 0.000 2.115 254 R HA -0.195 4.145 4.340 0.001 0.000 0.230 254 R C 2.162 178.473 176.300 0.017 0.000 1.111 254 R CA 1.315 57.441 56.100 0.045 0.000 0.976 254 R CB -0.277 30.041 30.300 0.029 0.000 0.870 254 R HN 0.294 nan 8.270 nan 0.000 0.445 255 E N 1.207 121.401 120.200 -0.010 0.000 2.072 255 E HA -0.159 4.191 4.350 0.001 0.000 0.191 255 E C 1.601 178.146 176.600 -0.091 0.000 0.985 255 E CA 1.329 57.709 56.400 -0.033 0.000 0.801 255 E CB 0.138 29.824 29.700 -0.023 0.000 0.750 255 E HN 0.154 nan 8.360 nan 0.000 0.452 256 E N -0.823 119.261 120.200 -0.194 0.000 2.230 256 E HA -0.015 4.335 4.350 0.001 0.000 0.192 256 E C -0.080 176.232 176.600 -0.481 0.000 0.987 256 E CA 0.430 56.584 56.400 -0.410 0.000 0.841 256 E CB 0.133 29.435 29.700 -0.663 0.000 0.783 256 E HN 0.251 nan 8.360 nan 0.000 0.481 257 F N 1.956 121.901 119.950 -0.008 0.000 2.530 257 F HA 0.278 4.805 4.527 0.001 0.000 0.318 257 F C -2.151 173.636 175.800 -0.021 0.000 1.356 257 F CA -3.302 54.684 58.000 -0.023 0.000 1.135 257 F CB 0.592 39.573 39.000 -0.033 0.000 1.315 257 F HN -0.222 nan 8.300 nan 0.000 0.549 258 P HA 0.111 nan 4.420 nan 0.000 0.264 258 P C -1.982 175.353 177.300 0.059 0.000 1.193 258 P CA -0.556 62.582 63.100 0.063 0.000 0.763 258 P CB 0.404 32.123 31.700 0.033 0.000 0.810 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.112 63.100 0.020 0.000 0.800 259 P CB 0.000 31.707 31.700 0.011 0.000 0.726