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 2cfr_1_A DATA FIRST_RESID 3 DATA SEQUENCE RCERLRGAAL RDVLGRAQGV LFDCDGVLWN GERAVPGAPE LLERLARAGK DATA SEQUENCE AALFVSNNSR RARPELALRF ARLGFGGLRA EQLFSSALcA ARLLRQRLPG DATA SEQUENCE PPDAPGAVFV LGGEGLRAEL RAAGLRLAGD PSAXXXXAPR VRAVLVGYDE DATA SEQUENCE HFSFAKLREA CAHLRDPECL LVATDRDPWH PLSDGSRTPG TGSLAAAVET DATA SEQUENCE ASGRQALVVG KPSPYXFEcI TENFSIDPAR TLXVGDRLET DILFGHRCGX DATA SEQUENCE TTVLTLTGVS RLEEAQAYLA AGQHDLVPHY YVESIADLTE GLED 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.315 176.300 0.024 0.000 0.893 3 R CA 0.000 56.082 56.100 -0.031 0.000 0.921 3 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 4 C N 2.576 121.890 119.300 0.023 0.000 4.056 4 C HA -0.135 4.325 4.460 -0.000 0.000 0.302 4 C C 0.568 175.725 174.990 0.278 0.000 1.356 4 C CA 0.962 60.072 59.018 0.153 0.000 2.074 4 C CB -2.247 25.575 27.740 0.137 0.000 1.328 4 C HN 0.845 nan 8.230 nan 0.000 0.684 5 E N 1.186 121.511 120.200 0.209 0.000 2.259 5 E HA 0.412 4.762 4.350 -0.000 0.000 0.281 5 E C 0.548 177.185 176.600 0.062 0.000 1.037 5 E CA -0.587 55.939 56.400 0.210 0.000 0.854 5 E CB 0.593 30.456 29.700 0.272 0.000 1.051 5 E HN 0.506 nan 8.360 nan 0.000 0.409 6 R N 4.289 124.622 120.500 -0.279 0.000 2.446 6 R HA 0.058 4.398 4.340 -0.000 0.000 0.314 6 R C -1.157 174.948 176.300 -0.325 0.000 1.003 6 R CA -0.176 55.449 56.100 -0.792 0.000 1.018 6 R CB -0.119 29.782 30.300 -0.665 0.000 0.945 6 R HN 0.493 nan 8.270 nan 0.000 0.419 7 L N 6.626 127.668 121.223 -0.302 0.000 2.268 7 L HA 0.407 4.747 4.340 -0.000 0.000 0.289 7 L C -0.211 176.541 176.870 -0.197 0.000 1.064 7 L CA 0.440 55.129 54.840 -0.252 0.000 0.824 7 L CB -0.161 41.705 42.059 -0.322 0.000 1.202 7 L HN 0.877 nan 8.230 nan 0.000 0.433 8 R N 3.124 123.527 120.500 -0.162 0.000 2.766 8 R HA 0.809 5.149 4.340 -0.000 0.000 0.270 8 R C 0.189 176.434 176.300 -0.091 0.000 1.035 8 R CA -0.386 55.648 56.100 -0.110 0.000 0.911 8 R CB 0.267 30.516 30.300 -0.084 0.000 1.243 8 R HN 0.713 nan 8.270 nan 0.000 0.460 9 G N 0.366 109.127 108.800 -0.065 0.000 2.574 9 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.286 9 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.286 9 G C 0.908 175.777 174.900 -0.053 0.000 1.212 9 G CA 1.466 46.536 45.100 -0.049 0.000 0.979 9 G HN 1.193 nan 8.290 nan 0.000 0.557 10 A N -0.552 122.243 122.820 -0.042 0.000 1.908 10 A HA 0.245 4.565 4.320 -0.000 0.000 0.218 10 A C 3.051 180.602 177.584 -0.054 0.000 1.181 10 A CA 3.820 55.834 52.037 -0.039 0.000 0.627 10 A CB -1.131 17.853 19.000 -0.026 0.000 0.818 10 A HN 2.308 nan 8.150 nan 0.000 0.445 11 A N -0.350 122.430 122.820 -0.067 0.000 1.858 11 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 11 A C 2.140 179.629 177.584 -0.159 0.000 1.190 11 A CA 1.773 53.752 52.037 -0.096 0.000 0.617 11 A CB -0.808 18.135 19.000 -0.096 0.000 0.827 11 A HN 0.838 nan 8.150 nan 0.000 0.443 12 L N -0.075 121.041 121.223 -0.180 0.000 2.021 12 L HA -0.214 4.125 4.340 -0.000 0.000 0.215 12 L C 2.405 179.198 176.870 -0.128 0.000 1.074 12 L CA 2.326 57.052 54.840 -0.190 0.000 0.760 12 L CB -0.631 41.338 42.059 -0.150 0.000 0.889 12 L HN 0.383 nan 8.230 nan 0.000 0.433 13 R N -0.690 119.758 120.500 -0.088 0.000 2.096 13 R HA -0.147 4.192 4.340 -0.000 0.000 0.235 13 R C 1.921 178.186 176.300 -0.058 0.000 1.127 13 R CA 1.463 57.527 56.100 -0.061 0.000 0.968 13 R CB -0.325 29.949 30.300 -0.043 0.000 0.861 13 R HN 0.477 nan 8.270 nan 0.000 0.440 14 D N -0.347 120.015 120.400 -0.064 0.000 2.103 14 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 14 D C 1.929 178.194 176.300 -0.058 0.000 0.978 14 D CA 0.949 54.918 54.000 -0.051 0.000 0.829 14 D CB -0.187 40.589 40.800 -0.040 0.000 0.981 14 D HN -0.043 nan 8.370 nan 0.000 0.464 15 V N 1.012 120.871 119.914 -0.092 0.000 2.287 15 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 15 V C 2.615 178.658 176.094 -0.084 0.000 1.053 15 V CA 1.227 63.467 62.300 -0.099 0.000 1.027 15 V CB -0.399 31.294 31.823 -0.216 0.000 0.646 15 V HN 0.222 nan 8.190 nan 0.000 0.447 16 L N -0.054 121.116 121.223 -0.087 0.000 2.156 16 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 16 L C 2.569 179.412 176.870 -0.045 0.000 1.095 16 L CA 1.471 56.273 54.840 -0.063 0.000 0.770 16 L CB -0.968 41.060 42.059 -0.053 0.000 0.914 16 L HN 0.487 nan 8.230 nan 0.000 0.439 17 G N -0.319 108.456 108.800 -0.042 0.000 2.402 17 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 17 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 17 G C 1.728 176.611 174.900 -0.028 0.000 1.162 17 G CA 0.303 45.385 45.100 -0.030 0.000 0.777 17 G HN 0.254 nan 8.290 nan 0.000 0.539 18 R N 0.499 120.979 120.500 -0.033 0.000 2.148 18 R HA 0.254 4.594 4.340 -0.000 0.000 0.223 18 R C 1.519 177.798 176.300 -0.035 0.000 1.088 18 R CA 0.343 56.425 56.100 -0.030 0.000 0.985 18 R CB -0.143 30.140 30.300 -0.028 0.000 0.880 18 R HN 0.334 nan 8.270 nan 0.000 0.451 19 A N 1.040 123.834 122.820 -0.044 0.000 2.477 19 A HA -0.003 4.317 4.320 -0.000 0.000 0.246 19 A C 0.420 177.978 177.584 -0.044 0.000 1.078 19 A CA -0.044 51.961 52.037 -0.054 0.000 0.770 19 A CB 0.453 19.411 19.000 -0.070 0.000 1.011 19 A HN 0.328 nan 8.150 nan 0.000 0.494 20 Q N 0.899 120.672 119.800 -0.045 0.000 2.319 20 Q HA 0.320 4.660 4.340 -0.000 0.000 0.202 20 Q C 0.639 176.615 176.000 -0.041 0.000 0.896 20 Q CA 0.538 56.322 55.803 -0.033 0.000 0.942 20 Q CB 0.631 29.355 28.738 -0.024 0.000 1.083 20 Q HN 0.976 nan 8.270 nan 0.000 0.510 21 G N -0.369 108.391 108.800 -0.066 0.000 2.411 21 G HA2 0.402 4.362 3.960 -0.000 0.000 0.295 21 G HA3 0.402 4.362 3.960 -0.000 0.000 0.295 21 G C -1.826 172.985 174.900 -0.149 0.000 1.542 21 G CA -0.594 44.450 45.100 -0.094 0.000 0.814 21 G HN -0.077 nan 8.290 nan 0.000 0.557 22 V N 1.740 121.528 119.914 -0.210 0.000 2.577 22 V HA 0.551 4.670 4.120 -0.000 0.000 0.303 22 V C -0.570 175.231 176.094 -0.488 0.000 1.042 22 V CA -0.965 61.104 62.300 -0.385 0.000 0.872 22 V CB 1.826 33.349 31.823 -0.499 0.000 0.998 22 V HN 0.691 nan 8.190 nan 0.000 0.423 23 L N 4.805 125.740 121.223 -0.480 0.000 2.272 23 L HA 0.588 4.928 4.340 -0.000 0.000 0.289 23 L C -0.985 175.603 176.870 -0.469 0.000 1.032 23 L CA 0.095 54.712 54.840 -0.371 0.000 0.810 23 L CB 1.100 43.076 42.059 -0.137 0.000 1.205 23 L HN 0.528 nan 8.230 nan 0.000 0.422 24 F N 1.772 121.572 119.950 -0.250 0.000 2.426 24 F HA 0.232 4.758 4.527 -0.000 0.000 0.348 24 F C 0.761 176.537 175.800 -0.040 0.000 1.124 24 F CA -0.974 56.941 58.000 -0.142 0.000 1.008 24 F CB 1.290 40.203 39.000 -0.144 0.000 1.139 24 F HN 0.458 nan 8.300 nan 0.000 0.452 25 D N 1.657 122.130 120.400 0.122 0.000 2.364 25 D HA 0.020 4.659 4.640 -0.000 0.000 0.236 25 D C 0.423 176.719 176.300 -0.008 0.000 1.221 25 D CA 0.143 54.174 54.000 0.051 0.000 0.891 25 D CB 1.007 41.810 40.800 0.006 0.000 1.190 25 D HN 0.559 nan 8.370 nan 0.000 0.449 26 C N 0.272 119.479 119.300 -0.154 0.000 2.742 26 C HA 0.213 4.673 4.460 -0.000 0.000 0.284 26 C C 0.593 175.136 174.990 -0.746 0.000 1.481 26 C CA -0.115 58.565 59.018 -0.563 0.000 1.809 26 C CB -0.857 26.542 27.740 -0.569 0.000 1.991 26 C HN 0.722 nan 8.230 nan 0.000 0.660 27 D N -0.401 119.782 120.400 -0.361 0.000 2.389 27 D HA 0.421 5.061 4.640 -0.000 0.000 0.247 27 D C 1.126 177.367 176.300 -0.098 0.000 1.128 27 D CA 1.776 55.684 54.000 -0.153 0.000 0.884 27 D CB 0.448 41.284 40.800 0.060 0.000 1.194 27 D HN 0.648 nan 8.370 nan 0.000 0.441 28 G N 1.548 110.324 108.800 -0.039 0.000 2.212 28 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.266 28 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.266 28 G C 0.848 175.730 174.900 -0.031 0.000 0.978 28 G CA 0.516 45.616 45.100 -0.001 0.000 0.632 28 G HN 0.472 nan 8.290 nan 0.000 0.537 29 V N -0.110 119.725 119.914 -0.133 0.000 3.001 29 V HA 0.322 4.442 4.120 -0.000 0.000 0.228 29 V C 2.456 178.461 176.094 -0.148 0.000 1.204 29 V CA 1.259 63.504 62.300 -0.093 0.000 1.247 29 V CB -0.250 31.538 31.823 -0.057 0.000 1.093 29 V HN 0.227 nan 8.190 nan 0.000 0.504 30 L N -0.736 120.228 121.223 -0.432 0.000 2.307 30 L HA 0.142 4.481 4.340 -0.000 0.000 0.211 30 L C 0.646 177.492 176.870 -0.040 0.000 1.099 30 L CA 0.750 55.340 54.840 -0.418 0.000 0.816 30 L CB 0.010 41.339 42.059 -1.216 0.000 0.952 30 L HN 0.641 nan 8.230 nan 0.000 0.455 31 W N -2.201 119.094 121.300 -0.008 0.000 3.066 31 W HA 0.480 5.140 4.660 -0.000 0.000 0.330 31 W C -1.436 175.079 176.519 -0.006 0.000 1.253 31 W CA -1.202 56.148 57.345 0.009 0.000 1.187 31 W CB 0.351 29.796 29.460 -0.024 0.000 1.434 31 W HN -0.344 nan 8.180 nan 0.000 0.572 32 N N 1.322 120.217 118.700 0.324 0.000 2.504 32 N HA 0.463 5.202 4.740 -0.000 0.000 0.280 32 N C 0.528 176.128 175.510 0.150 0.000 1.052 32 N CA 0.540 53.718 53.050 0.214 0.000 0.887 32 N CB 1.749 40.318 38.487 0.137 0.000 1.323 32 N HN 1.109 nan 8.380 nan 0.000 0.509 33 G N 2.870 111.742 108.800 0.120 0.000 2.602 33 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.310 33 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.310 33 G C 0.768 175.637 174.900 -0.052 0.000 1.183 33 G CA 0.494 45.608 45.100 0.022 0.000 0.979 33 G HN 0.511 nan 8.290 nan 0.000 0.545 34 E N 0.999 121.177 120.200 -0.038 0.000 2.482 34 E HA 0.190 4.540 4.350 -0.000 0.000 0.196 34 E C 1.475 178.051 176.600 -0.039 0.000 1.047 34 E CA 0.469 56.829 56.400 -0.066 0.000 0.869 34 E CB 0.146 29.821 29.700 -0.042 0.000 0.836 34 E HN 0.428 nan 8.360 nan 0.000 0.520 35 R N 0.153 120.667 120.500 0.023 0.000 2.393 35 R HA 0.583 4.922 4.340 -0.000 0.000 0.315 35 R C -0.973 175.419 176.300 0.154 0.000 0.952 35 R CA -0.527 55.613 56.100 0.066 0.000 0.842 35 R CB 1.162 31.500 30.300 0.063 0.000 1.163 35 R HN 0.037 nan 8.270 nan 0.000 0.450 36 A N 3.543 126.461 122.820 0.164 0.000 2.371 36 A HA 0.260 4.580 4.320 -0.000 0.000 0.257 36 A C -0.117 177.580 177.584 0.189 0.000 1.089 36 A CA -0.467 51.734 52.037 0.274 0.000 0.794 36 A CB 0.827 19.973 19.000 0.243 0.000 1.029 36 A HN 0.543 nan 8.150 nan 0.000 0.488 37 V N 4.385 124.429 119.914 0.217 0.000 2.479 37 V HA 0.135 4.255 4.120 -0.000 0.000 0.281 37 V C -1.946 174.205 176.094 0.095 0.000 1.031 37 V CA -0.740 61.643 62.300 0.138 0.000 1.038 37 V CB 0.554 32.454 31.823 0.128 0.000 0.981 37 V HN 0.748 nan 8.190 nan 0.000 0.478 38 P HA 0.246 nan 4.420 nan 0.000 0.268 38 P C 0.945 178.257 177.300 0.020 0.000 1.204 38 P CA 1.143 64.258 63.100 0.025 0.000 0.768 38 P CB 0.688 32.402 31.700 0.023 0.000 0.842 39 G N 2.381 111.175 108.800 -0.009 0.000 2.199 39 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 39 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 39 G C 1.146 176.048 174.900 0.004 0.000 0.982 39 G CA 0.452 45.550 45.100 -0.004 0.000 0.632 39 G HN 0.663 nan 8.290 nan 0.000 0.529 40 A N 1.121 123.953 122.820 0.020 0.000 1.873 40 A HA 0.324 4.644 4.320 -0.000 0.000 0.215 40 A C 0.571 178.177 177.584 0.037 0.000 1.186 40 A CA 2.389 54.484 52.037 0.096 0.000 0.616 40 A CB -0.982 18.186 19.000 0.280 0.000 0.823 40 A HN 0.435 nan 8.150 nan 0.000 0.442 41 P HA -0.175 nan 4.420 nan 0.000 0.216 41 P C 1.067 178.295 177.300 -0.120 0.000 1.150 41 P CA 1.452 64.265 63.100 -0.478 0.000 0.837 41 P CB -0.073 31.223 31.700 -0.674 0.000 0.786 42 E N -0.472 119.678 120.200 -0.085 0.000 2.216 42 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 42 E C 1.963 178.573 176.600 0.017 0.000 0.988 42 E CA 0.567 56.951 56.400 -0.027 0.000 0.834 42 E CB -1.259 28.423 29.700 -0.029 0.000 0.772 42 E HN 0.224 nan 8.360 nan 0.000 0.479 43 L N 1.167 122.410 121.223 0.035 0.000 2.046 43 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 43 L C 2.234 179.160 176.870 0.093 0.000 1.077 43 L CA 1.449 56.331 54.840 0.069 0.000 0.747 43 L CB -0.441 41.671 42.059 0.089 0.000 0.896 43 L HN 0.042 nan 8.230 nan 0.000 0.432 44 L N -0.909 120.375 121.223 0.102 0.000 2.056 44 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 44 L C 2.518 179.460 176.870 0.120 0.000 1.078 44 L CA 1.375 56.303 54.840 0.147 0.000 0.749 44 L CB -0.591 41.618 42.059 0.250 0.000 0.901 44 L HN 0.337 nan 8.230 nan 0.000 0.433 45 E N -0.106 120.143 120.200 0.081 0.000 2.038 45 E HA -0.217 4.132 4.350 -0.000 0.000 0.195 45 E C 2.298 178.930 176.600 0.053 0.000 1.000 45 E CA 1.096 57.530 56.400 0.056 0.000 0.803 45 E CB -0.008 29.709 29.700 0.028 0.000 0.750 45 E HN 0.268 nan 8.360 nan 0.000 0.448 46 R N 0.368 120.897 120.500 0.049 0.000 2.152 46 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 46 R C 2.337 178.668 176.300 0.052 0.000 1.117 46 R CA 0.748 56.874 56.100 0.043 0.000 0.981 46 R CB -0.507 29.816 30.300 0.037 0.000 0.870 46 R HN 0.294 nan 8.270 nan 0.000 0.451 47 L N -0.088 121.180 121.223 0.074 0.000 2.044 47 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 47 L C 2.624 179.531 176.870 0.063 0.000 1.075 47 L CA 1.151 56.037 54.840 0.078 0.000 0.747 47 L CB -0.623 41.510 42.059 0.124 0.000 0.903 47 L HN 0.112 nan 8.230 nan 0.000 0.435 48 A N 0.665 123.527 122.820 0.070 0.000 1.865 48 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 48 A C 2.335 179.944 177.584 0.043 0.000 1.191 48 A CA 2.204 54.276 52.037 0.059 0.000 0.623 48 A CB -0.680 18.359 19.000 0.065 0.000 0.826 48 A HN 0.401 nan 8.150 nan 0.000 0.444 49 R N 0.001 120.525 120.500 0.039 0.000 2.127 49 R HA -0.061 4.278 4.340 -0.000 0.000 0.238 49 R C 1.772 178.087 176.300 0.024 0.000 1.134 49 R CA 1.713 57.831 56.100 0.029 0.000 0.975 49 R CB -0.483 29.832 30.300 0.025 0.000 0.865 49 R HN 0.385 nan 8.270 nan 0.000 0.447 50 A N -0.268 122.568 122.820 0.026 0.000 2.238 50 A HA 0.253 4.573 4.320 -0.000 0.000 0.208 50 A C 1.380 178.974 177.584 0.017 0.000 1.177 50 A CA 0.500 52.549 52.037 0.019 0.000 0.804 50 A CB -0.516 18.494 19.000 0.017 0.000 0.823 50 A HN 0.623 nan 8.150 nan 0.000 0.482 51 G N -0.121 108.692 108.800 0.022 0.000 2.198 51 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 51 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 51 G C -0.046 174.865 174.900 0.018 0.000 1.025 51 G CA 0.574 45.687 45.100 0.022 0.000 0.769 51 G HN 0.601 nan 8.290 nan 0.000 0.507 52 K N 0.144 120.555 120.400 0.019 0.000 2.235 52 K HA 0.681 5.001 4.320 -0.000 0.000 0.266 52 K C 0.452 177.057 176.600 0.009 0.000 0.980 52 K CA -0.131 56.160 56.287 0.007 0.000 0.849 52 K CB 2.030 34.531 32.500 0.003 0.000 1.098 52 K HN 0.475 nan 8.250 nan 0.000 0.445 53 A N 2.162 124.974 122.820 -0.013 0.000 2.450 53 A HA 0.460 4.779 4.320 -0.000 0.000 0.255 53 A C -0.150 177.389 177.584 -0.074 0.000 1.096 53 A CA -0.281 51.737 52.037 -0.032 0.000 0.778 53 A CB 0.227 19.197 19.000 -0.050 0.000 1.031 53 A HN 0.780 nan 8.150 nan 0.000 0.494 54 A N 2.914 125.694 122.820 -0.066 0.000 2.318 54 A HA 0.747 5.067 4.320 -0.000 0.000 0.324 54 A C -0.432 176.962 177.584 -0.316 0.000 1.170 54 A CA -0.435 51.509 52.037 -0.154 0.000 0.810 54 A CB 0.563 19.559 19.000 -0.006 0.000 1.198 54 A HN 0.847 nan 8.150 nan 0.000 0.484 55 L N 0.802 121.719 121.223 -0.510 0.000 2.359 55 L HA 0.707 5.047 4.340 -0.000 0.000 0.256 55 L C -1.422 175.088 176.870 -0.602 0.000 1.026 55 L CA -0.558 54.041 54.840 -0.400 0.000 0.828 55 L CB 2.277 44.154 42.059 -0.302 0.000 1.406 55 L HN 0.699 nan 8.230 nan 0.000 0.413 56 F N 0.454 120.489 119.950 0.142 0.000 2.547 56 F HA 0.621 5.148 4.527 -0.000 0.000 0.316 56 F C -0.438 175.477 175.800 0.192 0.000 1.121 56 F CA -0.886 57.222 58.000 0.180 0.000 0.911 56 F CB 2.162 41.293 39.000 0.217 0.000 1.179 56 F HN -0.116 nan 8.300 nan 0.000 0.443 57 V N 2.032 122.095 119.914 0.248 0.000 2.443 57 V HA 0.580 4.700 4.120 -0.000 0.000 0.293 57 V C -0.639 175.498 176.094 0.071 0.000 1.021 57 V CA -0.565 61.813 62.300 0.131 0.000 0.848 57 V CB 1.570 33.380 31.823 -0.022 0.000 0.998 57 V HN 0.759 nan 8.190 nan 0.000 0.424 58 S N 3.059 118.807 115.700 0.080 0.000 2.532 58 S HA 0.449 4.919 4.470 -0.000 0.000 0.299 58 S C 0.532 175.136 174.600 0.007 0.000 1.105 58 S CA -0.651 57.571 58.200 0.037 0.000 1.018 58 S CB 1.318 64.563 63.200 0.074 0.000 1.021 58 S HN 0.688 nan 8.310 nan 0.000 0.483 59 N N 3.073 121.757 118.700 -0.026 0.000 2.515 59 N HA 0.032 4.771 4.740 -0.000 0.000 0.191 59 N C 0.130 175.627 175.510 -0.022 0.000 1.182 59 N CA 0.128 53.167 53.050 -0.018 0.000 0.879 59 N CB -0.297 38.183 38.487 -0.012 0.000 0.984 59 N HN 0.571 nan 8.380 nan 0.000 0.453 60 N N 0.954 119.628 118.700 -0.043 0.000 2.447 60 N HA -0.045 4.694 4.740 -0.000 0.000 0.263 60 N C 0.322 175.819 175.510 -0.023 0.000 1.226 60 N CA 0.474 53.477 53.050 -0.079 0.000 0.906 60 N CB 0.552 38.997 38.487 -0.070 0.000 1.060 60 N HN 0.108 nan 8.380 nan 0.000 0.468 61 S N 3.147 118.837 115.700 -0.017 0.000 2.846 61 S HA 0.237 4.707 4.470 -0.000 0.000 0.249 61 S C 1.181 175.812 174.600 0.052 0.000 1.028 61 S CA -0.620 57.603 58.200 0.037 0.000 1.043 61 S CB 0.505 63.748 63.200 0.072 0.000 0.990 61 S HN 0.489 nan 8.310 nan 0.000 0.564 62 R N 1.347 121.851 120.500 0.007 0.000 2.140 62 R HA 0.308 4.648 4.340 -0.000 0.000 0.213 62 R C -0.156 176.160 176.300 0.028 0.000 1.059 62 R CA 0.612 56.735 56.100 0.038 0.000 1.000 62 R CB 0.145 30.402 30.300 -0.073 0.000 0.910 62 R HN 0.249 nan 8.270 nan 0.000 0.455 63 R N -0.327 120.174 120.500 0.003 0.000 2.670 63 R HA 0.439 4.779 4.340 -0.000 0.000 0.289 63 R C -0.837 175.470 176.300 0.012 0.000 0.965 63 R CA -0.698 55.404 56.100 0.004 0.000 0.899 63 R CB 1.764 32.054 30.300 -0.016 0.000 1.173 63 R HN 0.070 nan 8.270 nan 0.000 0.456 64 A N 2.027 124.855 122.820 0.013 0.000 2.386 64 A HA 0.190 4.510 4.320 -0.000 0.000 0.248 64 A C 1.473 179.064 177.584 0.011 0.000 1.082 64 A CA -0.127 51.919 52.037 0.014 0.000 0.789 64 A CB 0.361 19.367 19.000 0.011 0.000 1.025 64 A HN 0.821 nan 8.150 nan 0.000 0.490 65 R N 0.772 121.277 120.500 0.008 0.000 2.133 65 R HA -0.184 4.156 4.340 -0.000 0.000 0.245 65 R C -0.858 175.447 176.300 0.007 0.000 1.137 65 R CA 2.642 58.744 56.100 0.004 0.000 0.947 65 R CB -1.362 28.924 30.300 -0.023 0.000 0.865 65 R HN 0.618 nan 8.270 nan 0.000 0.437 66 P HA -0.118 nan 4.420 nan 0.000 0.218 66 P C 0.396 177.699 177.300 0.005 0.000 1.148 66 P CA 1.375 64.475 63.100 0.000 0.000 0.822 66 P CB 0.076 31.773 31.700 -0.004 0.000 0.784 67 E N -1.421 118.781 120.200 0.003 0.000 2.230 67 E HA -0.038 4.311 4.350 -0.000 0.000 0.192 67 E C 1.717 178.312 176.600 -0.007 0.000 0.987 67 E CA 0.343 56.739 56.400 -0.006 0.000 0.841 67 E CB -0.959 28.734 29.700 -0.011 0.000 0.783 67 E HN 0.074 nan 8.360 nan 0.000 0.481 68 L N 0.474 121.705 121.223 0.013 0.000 2.056 68 L HA 0.005 4.344 4.340 -0.000 0.000 0.207 68 L C 2.035 178.967 176.870 0.103 0.000 1.078 68 L CA 1.667 56.526 54.840 0.032 0.000 0.749 68 L CB -0.838 41.254 42.059 0.055 0.000 0.901 68 L HN 0.126 nan 8.230 nan 0.000 0.433 69 A N -0.688 122.211 122.820 0.133 0.000 1.986 69 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 69 A C 2.266 179.959 177.584 0.181 0.000 1.171 69 A CA 1.912 54.071 52.037 0.202 0.000 0.640 69 A CB -0.869 18.166 19.000 0.058 0.000 0.811 69 A HN 0.481 nan 8.150 nan 0.000 0.451 70 L N -1.362 119.896 121.223 0.058 0.000 2.079 70 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 70 L C 2.782 179.622 176.870 -0.051 0.000 1.081 70 L CA 1.855 56.697 54.840 0.004 0.000 0.752 70 L CB -0.507 41.532 42.059 -0.033 0.000 0.896 70 L HN 0.465 nan 8.230 nan 0.000 0.433 71 R N -0.295 120.114 120.500 -0.153 0.000 2.105 71 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 71 R C 2.280 178.302 176.300 -0.463 0.000 1.135 71 R CA 1.596 57.434 56.100 -0.437 0.000 0.967 71 R CB -0.251 29.640 30.300 -0.681 0.000 0.861 71 R HN 0.122 nan 8.270 nan 0.000 0.442 72 F N 0.260 120.109 119.950 -0.167 0.000 2.025 72 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 72 F C 2.616 178.493 175.800 0.127 0.000 1.132 72 F CA 1.757 59.784 58.000 0.045 0.000 1.191 72 F CB -0.862 38.132 39.000 -0.011 0.000 0.963 72 F HN 0.143 nan 8.300 nan 0.000 0.481 73 A N -0.057 122.907 122.820 0.240 0.000 1.883 73 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 73 A C 2.312 179.930 177.584 0.057 0.000 1.186 73 A CA 1.913 54.028 52.037 0.131 0.000 0.624 73 A CB -0.966 18.078 19.000 0.073 0.000 0.822 73 A HN 0.371 nan 8.150 nan 0.000 0.444 74 R N -0.331 120.163 120.500 -0.010 0.000 2.117 74 R HA -0.102 4.238 4.340 -0.000 0.000 0.243 74 R C 0.926 177.189 176.300 -0.062 0.000 1.143 74 R CA 1.733 57.792 56.100 -0.067 0.000 0.968 74 R CB -0.316 29.901 30.300 -0.138 0.000 0.863 74 R HN 0.514 nan 8.270 nan 0.000 0.444 75 L N -0.171 121.032 121.223 -0.034 0.000 2.741 75 L HA 0.279 4.619 4.340 -0.000 0.000 0.237 75 L C 0.731 177.665 176.870 0.106 0.000 1.178 75 L CA 0.337 55.202 54.840 0.042 0.000 0.973 75 L CB 0.934 42.992 42.059 -0.001 0.000 1.255 75 L HN 0.566 nan 8.230 nan 0.000 0.498 76 G N -0.280 108.548 108.800 0.046 0.000 2.132 76 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.234 76 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.234 76 G C -0.051 174.734 174.900 -0.192 0.000 0.989 76 G CA -0.484 44.562 45.100 -0.090 0.000 0.676 76 G HN 0.225 nan 8.290 nan 0.000 0.522 77 F N 2.052 122.071 119.950 0.115 0.000 2.351 77 F HA 0.528 5.055 4.527 -0.000 0.000 0.362 77 F C 1.744 177.603 175.800 0.098 0.000 1.131 77 F CA 0.089 58.182 58.000 0.155 0.000 1.187 77 F CB 0.765 39.970 39.000 0.341 0.000 1.434 77 F HN 0.148 nan 8.300 nan 0.000 0.553 78 G N 2.017 110.900 108.800 0.138 0.000 2.887 78 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.189 78 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.189 78 G C 1.438 176.377 174.900 0.064 0.000 1.467 78 G CA 0.360 45.507 45.100 0.078 0.000 0.818 78 G HN 0.722 nan 8.290 nan 0.000 0.641 79 G N 0.052 108.879 108.800 0.044 0.000 3.471 79 G HA2 0.418 4.378 3.960 -0.000 0.000 0.254 79 G HA3 0.418 4.378 3.960 -0.000 0.000 0.254 79 G C 0.097 174.998 174.900 0.001 0.000 1.199 79 G CA -0.422 44.691 45.100 0.022 0.000 1.683 79 G HN 0.302 nan 8.290 nan 0.000 0.625 80 L N 0.970 122.167 121.223 -0.044 0.000 2.305 80 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 80 L C 0.802 177.592 176.870 -0.132 0.000 1.085 80 L CA -0.930 53.829 54.840 -0.135 0.000 0.813 80 L CB 1.070 42.887 42.059 -0.404 0.000 1.157 80 L HN 0.372 nan 8.230 nan 0.000 0.436 81 R N 2.454 122.905 120.500 -0.082 0.000 2.404 81 R HA 0.563 4.903 4.340 -0.000 0.000 0.291 81 R C 0.705 176.952 176.300 -0.087 0.000 1.025 81 R CA -0.340 55.727 56.100 -0.055 0.000 0.991 81 R CB 1.064 31.364 30.300 -0.000 0.000 1.053 81 R HN 0.654 nan 8.270 nan 0.000 0.479 82 A N 2.149 124.921 122.820 -0.080 0.000 2.076 82 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 82 A C 1.460 178.978 177.584 -0.110 0.000 1.160 82 A CA 1.479 53.459 52.037 -0.095 0.000 0.653 82 A CB -0.466 18.495 19.000 -0.064 0.000 0.801 82 A HN 0.898 nan 8.150 nan 0.000 0.455 83 E N -0.135 120.034 120.200 -0.053 0.000 2.338 83 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 83 E C 1.860 178.486 176.600 0.044 0.000 1.007 83 E CA 0.979 57.371 56.400 -0.013 0.000 0.849 83 E CB -0.218 29.531 29.700 0.082 0.000 0.774 83 E HN 0.764 nan 8.360 nan 0.000 0.506 84 Q N -0.446 119.372 119.800 0.030 0.000 2.451 84 Q HA 0.065 4.405 4.340 -0.000 0.000 0.206 84 Q C -0.269 175.800 176.000 0.115 0.000 0.947 84 Q CA 0.009 55.858 55.803 0.076 0.000 0.937 84 Q CB 0.328 29.153 28.738 0.145 0.000 1.025 84 Q HN 0.122 nan 8.270 nan 0.000 0.511 85 L N 0.296 121.452 121.223 -0.112 0.000 2.313 85 L HA 0.438 4.778 4.340 -0.000 0.000 0.283 85 L C -1.472 175.232 176.870 -0.277 0.000 1.013 85 L CA -0.290 54.543 54.840 -0.012 0.000 0.816 85 L CB 0.721 42.781 42.059 0.001 0.000 1.236 85 L HN -0.148 nan 8.230 nan 0.000 0.419 86 F N 3.519 123.540 119.950 0.118 0.000 2.477 86 F HA 0.626 5.153 4.527 -0.000 0.000 0.335 86 F C 0.313 176.153 175.800 0.067 0.000 1.130 86 F CA -0.431 57.614 58.000 0.076 0.000 0.948 86 F CB 2.135 41.159 39.000 0.040 0.000 1.154 86 F HN 0.561 nan 8.300 nan 0.000 0.439 87 S N 0.107 115.915 115.700 0.181 0.000 2.607 87 S HA 0.370 4.840 4.470 -0.000 0.000 0.303 87 S C 0.859 175.530 174.600 0.117 0.000 1.086 87 S CA -0.093 58.180 58.200 0.120 0.000 0.995 87 S CB 1.592 64.839 63.200 0.078 0.000 1.084 87 S HN 0.661 nan 8.310 nan 0.000 0.507 88 S N 1.396 117.144 115.700 0.080 0.000 2.400 88 S HA -0.109 4.361 4.470 -0.000 0.000 0.232 88 S C 1.952 176.608 174.600 0.093 0.000 1.025 88 S CA 0.863 59.115 58.200 0.086 0.000 0.993 88 S CB -1.172 62.062 63.200 0.058 0.000 0.808 88 S HN 1.159 nan 8.310 nan 0.000 0.478 89 A N 2.161 125.026 122.820 0.076 0.000 1.858 89 A HA 0.077 4.396 4.320 -0.000 0.000 0.216 89 A C 2.253 179.884 177.584 0.078 0.000 1.190 89 A CA 1.554 53.632 52.037 0.067 0.000 0.617 89 A CB -1.012 18.018 19.000 0.051 0.000 0.827 89 A HN 0.562 nan 8.150 nan 0.000 0.443 90 L N -0.222 121.051 121.223 0.084 0.000 2.012 90 L HA -0.213 4.126 4.340 -0.000 0.000 0.210 90 L C 2.397 179.350 176.870 0.139 0.000 1.073 90 L CA 2.588 57.483 54.840 0.092 0.000 0.748 90 L CB -0.643 41.461 42.059 0.076 0.000 0.891 90 L HN 0.452 nan 8.230 nan 0.000 0.431 91 c N -0.524 118.187 118.600 0.184 0.000 2.464 91 c HA 0.117 4.687 4.570 -0.000 0.000 0.278 91 c C 2.959 177.202 174.090 0.255 0.000 1.375 91 c CA 0.269 56.754 56.329 0.261 0.000 1.761 91 c CB -1.532 41.151 42.510 0.288 0.000 1.944 91 c HN 0.724 nan 8.230 nan 0.000 0.509 92 A N 0.987 123.900 122.820 0.155 0.000 1.873 92 A HA 0.105 4.424 4.320 -0.000 0.000 0.215 92 A C 2.407 180.032 177.584 0.068 0.000 1.186 92 A CA 1.863 53.951 52.037 0.086 0.000 0.616 92 A CB -0.964 18.072 19.000 0.061 0.000 0.823 92 A HN 0.525 nan 8.150 nan 0.000 0.442 93 A N -0.273 122.592 122.820 0.076 0.000 1.948 93 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 93 A C 2.279 179.910 177.584 0.078 0.000 1.177 93 A CA 1.842 53.917 52.037 0.063 0.000 0.636 93 A CB -0.462 18.573 19.000 0.059 0.000 0.815 93 A HN 0.559 nan 8.150 nan 0.000 0.449 94 R N -1.342 119.232 120.500 0.123 0.000 2.075 94 R HA 0.063 4.403 4.340 -0.000 0.000 0.226 94 R C 2.267 178.657 176.300 0.150 0.000 1.114 94 R CA 1.174 57.363 56.100 0.147 0.000 0.972 94 R CB -0.429 29.987 30.300 0.194 0.000 0.869 94 R HN 0.591 nan 8.270 nan 0.000 0.437 95 L N 1.103 122.411 121.223 0.141 0.000 2.046 95 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 95 L C 1.972 178.821 176.870 -0.036 0.000 1.077 95 L CA 1.441 56.263 54.840 -0.029 0.000 0.747 95 L CB -0.174 41.633 42.059 -0.419 0.000 0.896 95 L HN 0.154 nan 8.230 nan 0.000 0.432 96 L N -0.612 120.602 121.223 -0.014 0.000 2.042 96 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 96 L C 2.888 179.764 176.870 0.011 0.000 1.076 96 L CA 0.994 55.831 54.840 -0.006 0.000 0.749 96 L CB -0.681 41.380 42.059 0.004 0.000 0.893 96 L HN 0.247 nan 8.230 nan 0.000 0.432 97 R N 0.111 120.628 120.500 0.028 0.000 2.096 97 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 97 R C 2.205 178.525 176.300 0.034 0.000 1.127 97 R CA 1.403 57.522 56.100 0.032 0.000 0.968 97 R CB -0.447 29.878 30.300 0.042 0.000 0.861 97 R HN 0.544 nan 8.270 nan 0.000 0.440 98 Q N -0.426 119.401 119.800 0.045 0.000 2.230 98 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 98 Q C 1.639 177.655 176.000 0.027 0.000 0.963 98 Q CA 1.111 56.943 55.803 0.049 0.000 0.866 98 Q CB 0.213 29.003 28.738 0.086 0.000 0.931 98 Q HN 0.233 nan 8.270 nan 0.000 0.452 99 R N -0.712 119.793 120.500 0.008 0.000 2.394 99 R HA 0.226 4.566 4.340 -0.000 0.000 0.220 99 R C 0.083 176.382 176.300 -0.002 0.000 0.887 99 R CA -0.193 55.905 56.100 -0.004 0.000 1.034 99 R CB 0.437 30.719 30.300 -0.030 0.000 1.179 99 R HN 0.155 nan 8.270 nan 0.000 0.561 100 L N 5.255 126.478 121.223 0.001 0.000 2.706 100 L HA -0.037 4.302 4.340 -0.000 0.000 0.282 100 L C -1.043 175.829 176.870 0.004 0.000 1.219 100 L CA -0.452 54.389 54.840 0.002 0.000 0.935 100 L CB 0.525 42.586 42.059 0.005 0.000 1.204 100 L HN -0.075 nan 8.230 nan 0.000 0.491 101 P HA 0.024 nan 4.420 nan 0.000 0.245 101 P C 0.569 177.872 177.300 0.004 0.000 1.212 101 P CA 0.231 63.333 63.100 0.004 0.000 0.774 101 P CB 0.309 32.011 31.700 0.003 0.000 0.999 102 G N 1.898 110.700 108.800 0.004 0.000 2.502 102 G HA2 0.430 4.390 3.960 -0.000 0.000 0.305 102 G HA3 0.430 4.390 3.960 -0.000 0.000 0.305 102 G C -2.531 172.372 174.900 0.004 0.000 1.190 102 G CA -1.408 43.694 45.100 0.003 0.000 0.933 102 G HN -0.027 nan 8.290 nan 0.000 0.503 103 P HA 0.082 nan 4.420 nan 0.000 0.265 103 P C -2.010 175.293 177.300 0.005 0.000 1.187 103 P CA -0.914 62.189 63.100 0.005 0.000 0.766 103 P CB 0.794 32.496 31.700 0.004 0.000 0.820 104 P HA -0.251 nan 4.420 nan 0.000 0.218 104 P C 1.005 178.309 177.300 0.006 0.000 1.154 104 P CA 1.980 65.084 63.100 0.006 0.000 0.872 104 P CB -0.267 31.437 31.700 0.006 0.000 0.790 105 D N -0.950 119.453 120.400 0.005 0.000 2.264 105 D HA 0.029 4.669 4.640 -0.000 0.000 0.208 105 D C 0.499 176.802 176.300 0.005 0.000 0.966 105 D CA 0.880 54.883 54.000 0.005 0.000 0.864 105 D CB -0.455 40.348 40.800 0.004 0.000 0.933 105 D HN 0.159 nan 8.370 nan 0.000 0.499 106 A N -0.004 122.819 122.820 0.004 0.000 2.969 106 A HA 0.451 4.770 4.320 -0.000 0.000 0.303 106 A C -2.284 175.302 177.584 0.003 0.000 1.198 106 A CA -0.952 51.087 52.037 0.004 0.000 0.819 106 A CB 1.042 20.044 19.000 0.003 0.000 1.385 106 A HN -0.100 nan 8.150 nan 0.000 0.479 107 P HA 0.205 nan 4.420 nan 0.000 0.223 107 P C 0.846 178.147 177.300 0.002 0.000 1.151 107 P CA 1.755 64.858 63.100 0.004 0.000 0.787 107 P CB 0.313 32.017 31.700 0.006 0.000 0.788 108 G N -1.357 107.443 108.800 -0.000 0.000 2.402 108 G HA2 0.318 4.278 3.960 -0.000 0.000 0.666 108 G HA3 0.318 4.278 3.960 -0.000 0.000 0.666 108 G C -1.059 173.837 174.900 -0.006 0.000 1.402 108 G CA -0.533 44.563 45.100 -0.006 0.000 0.920 108 G HN 0.219 nan 8.290 nan 0.000 0.651 109 A N 0.047 122.858 122.820 -0.015 0.000 2.316 109 A HA 0.811 5.131 4.320 -0.000 0.000 0.284 109 A C 0.371 177.947 177.584 -0.013 0.000 1.115 109 A CA -0.278 51.751 52.037 -0.013 0.000 0.812 109 A CB 1.244 20.235 19.000 -0.016 0.000 1.064 109 A HN 1.837 nan 8.150 nan 0.000 0.489 110 V N 2.310 122.227 119.914 0.005 0.000 2.370 110 V HA 0.292 4.412 4.120 -0.000 0.000 0.283 110 V C -0.484 175.641 176.094 0.051 0.000 1.023 110 V CA -0.266 62.047 62.300 0.022 0.000 0.857 110 V CB 0.826 32.655 31.823 0.011 0.000 0.985 110 V HN 0.733 nan 8.190 nan 0.000 0.443 111 F N 6.337 126.248 119.950 -0.065 0.000 2.424 111 F HA 0.620 5.146 4.527 -0.000 0.000 0.356 111 F C -0.161 175.657 175.800 0.029 0.000 1.110 111 F CA -0.221 57.765 58.000 -0.023 0.000 1.161 111 F CB 1.002 39.998 39.000 -0.006 0.000 1.115 111 F HN 0.271 nan 8.300 nan 0.000 0.507 112 V N 7.704 127.242 119.914 -0.626 0.000 2.495 112 V HA 0.347 4.466 4.120 -0.000 0.000 0.298 112 V C -0.286 175.495 176.094 -0.521 0.000 1.031 112 V CA -0.920 61.154 62.300 -0.377 0.000 0.871 112 V CB 1.786 33.494 31.823 -0.191 0.000 0.988 112 V HN 0.594 nan 8.190 nan 0.000 0.432 113 L N 4.992 126.071 121.223 -0.240 0.000 2.297 113 L HA 0.858 5.198 4.340 -0.000 0.000 0.277 113 L C 0.597 177.462 176.870 -0.010 0.000 1.040 113 L CA 0.152 54.944 54.840 -0.080 0.000 0.867 113 L CB 0.783 42.911 42.059 0.115 0.000 1.244 113 L HN 0.906 nan 8.230 nan 0.000 0.433 114 G N 1.085 109.874 108.800 -0.017 0.000 2.328 114 G HA2 0.452 4.412 3.960 -0.000 0.000 0.295 114 G HA3 0.452 4.412 3.960 -0.000 0.000 0.295 114 G C -0.748 174.171 174.900 0.031 0.000 1.413 114 G CA -0.153 44.958 45.100 0.019 0.000 0.817 114 G HN 0.548 nan 8.290 nan 0.000 0.546 115 G N -1.165 107.672 108.800 0.063 0.000 2.509 115 G HA2 0.487 4.447 3.960 -0.000 0.000 0.269 115 G HA3 0.487 4.447 3.960 -0.000 0.000 0.269 115 G C 0.607 175.538 174.900 0.050 0.000 1.416 115 G CA 0.143 45.290 45.100 0.078 0.000 1.052 115 G HN 0.469 nan 8.290 nan 0.000 0.542 116 E N -0.032 120.199 120.200 0.052 0.000 2.107 116 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 116 E C 2.600 179.216 176.600 0.028 0.000 0.982 116 E CA 1.014 57.433 56.400 0.033 0.000 0.809 116 E CB -0.811 28.908 29.700 0.031 0.000 0.756 116 E HN 0.459 nan 8.360 nan 0.000 0.459 117 G N 2.039 110.859 108.800 0.034 0.000 2.514 117 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.217 117 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.217 117 G C 1.628 176.544 174.900 0.028 0.000 1.198 117 G CA 1.076 46.193 45.100 0.028 0.000 0.780 117 G HN 0.263 nan 8.290 nan 0.000 0.565 118 L N 0.929 122.173 121.223 0.036 0.000 1.990 118 L HA -0.084 4.256 4.340 -0.000 0.000 0.213 118 L C 2.985 179.867 176.870 0.020 0.000 1.072 118 L CA 2.044 56.903 54.840 0.032 0.000 0.755 118 L CB -0.685 41.398 42.059 0.040 0.000 0.889 118 L HN 0.215 nan 8.230 nan 0.000 0.432 119 R N -0.410 120.098 120.500 0.012 0.000 2.096 119 R HA -0.196 4.144 4.340 -0.000 0.000 0.240 119 R C 2.253 178.557 176.300 0.007 0.000 1.139 119 R CA 1.464 57.565 56.100 0.003 0.000 0.952 119 R CB -0.943 29.355 30.300 -0.004 0.000 0.854 119 R HN 0.568 nan 8.270 nan 0.000 0.436 120 A N 1.579 124.406 122.820 0.011 0.000 1.892 120 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 120 A C 2.027 179.618 177.584 0.012 0.000 1.188 120 A CA 1.552 53.596 52.037 0.010 0.000 0.631 120 A CB -0.354 18.652 19.000 0.011 0.000 0.822 120 A HN 0.230 nan 8.150 nan 0.000 0.447 121 E N -0.166 120.044 120.200 0.016 0.000 2.051 121 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 121 E C 2.148 178.762 176.600 0.022 0.000 0.991 121 E CA 0.841 57.253 56.400 0.021 0.000 0.799 121 E CB -0.414 29.303 29.700 0.028 0.000 0.748 121 E HN 0.587 nan 8.360 nan 0.000 0.449 122 L N 0.464 121.699 121.223 0.020 0.000 1.989 122 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 122 L C 2.648 179.527 176.870 0.015 0.000 1.071 122 L CA 1.517 56.368 54.840 0.018 0.000 0.749 122 L CB -0.597 41.468 42.059 0.010 0.000 0.890 122 L HN 0.137 nan 8.230 nan 0.000 0.431 123 R N -0.392 120.115 120.500 0.011 0.000 2.105 123 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 123 R C 2.261 178.568 176.300 0.011 0.000 1.135 123 R CA 1.360 57.466 56.100 0.009 0.000 0.967 123 R CB -0.374 29.930 30.300 0.007 0.000 0.861 123 R HN 0.376 nan 8.270 nan 0.000 0.442 124 A N 0.787 123.614 122.820 0.012 0.000 2.070 124 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 124 A C 2.060 179.653 177.584 0.014 0.000 1.159 124 A CA 1.593 53.637 52.037 0.011 0.000 0.656 124 A CB -0.268 18.738 19.000 0.010 0.000 0.800 124 A HN 0.389 nan 8.150 nan 0.000 0.453 125 A N -1.897 120.935 122.820 0.019 0.000 2.275 125 A HA 0.443 4.763 4.320 -0.000 0.000 0.212 125 A C 1.602 179.198 177.584 0.020 0.000 1.201 125 A CA 1.028 53.080 52.037 0.024 0.000 0.843 125 A CB -0.754 18.266 19.000 0.034 0.000 0.873 125 A HN 1.829 nan 8.150 nan 0.000 0.492 126 G N -0.889 107.921 108.800 0.016 0.000 2.132 126 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.228 126 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.228 126 G C -0.094 174.814 174.900 0.013 0.000 1.000 126 G CA 0.194 45.302 45.100 0.013 0.000 0.693 126 G HN 0.422 nan 8.290 nan 0.000 0.515 127 L N 0.164 121.395 121.223 0.013 0.000 2.292 127 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 127 L C 1.181 178.056 176.870 0.008 0.000 1.065 127 L CA -0.933 53.913 54.840 0.011 0.000 0.806 127 L CB 1.220 43.286 42.059 0.012 0.000 1.175 127 L HN 0.246 nan 8.230 nan 0.000 0.431 128 R N 3.534 124.038 120.500 0.007 0.000 2.389 128 R HA 0.452 4.792 4.340 -0.000 0.000 0.295 128 R C -1.123 175.179 176.300 0.005 0.000 1.075 128 R CA -0.323 55.781 56.100 0.006 0.000 1.005 128 R CB 0.468 30.771 30.300 0.005 0.000 0.987 128 R HN 0.568 nan 8.270 nan 0.000 0.452 129 L N 3.671 124.897 121.223 0.005 0.000 2.317 129 L HA 0.505 4.844 4.340 -0.000 0.000 0.281 129 L C 0.208 177.090 176.870 0.019 0.000 1.024 129 L CA -1.122 53.720 54.840 0.004 0.000 0.810 129 L CB 1.820 43.875 42.059 -0.007 0.000 1.240 129 L HN 0.745 nan 8.230 nan 0.000 0.427 130 A N 1.515 124.359 122.820 0.039 0.000 2.425 130 A HA 0.512 4.832 4.320 -0.000 0.000 0.249 130 A C 1.101 178.737 177.584 0.086 0.000 1.084 130 A CA 0.676 52.763 52.037 0.083 0.000 0.781 130 A CB 0.271 19.374 19.000 0.171 0.000 1.019 130 A HN 1.145 nan 8.150 nan 0.000 0.490 131 G N 1.720 110.570 108.800 0.085 0.000 2.176 131 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.253 131 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.253 131 G C -0.052 174.869 174.900 0.034 0.000 0.979 131 G CA 0.386 45.525 45.100 0.066 0.000 0.641 131 G HN 0.812 nan 8.290 nan 0.000 0.530 132 D N 1.575 121.991 120.400 0.026 0.000 2.313 132 D HA 0.540 5.180 4.640 -0.000 0.000 0.247 132 D C -1.681 174.630 176.300 0.019 0.000 1.094 132 D CA -1.052 52.958 54.000 0.017 0.000 0.925 132 D CB 0.674 41.481 40.800 0.012 0.000 1.188 132 D HN 0.119 nan 8.370 nan 0.000 0.430 133 P HA 0.123 nan 4.420 nan 0.000 0.266 133 P C -0.507 176.801 177.300 0.014 0.000 1.195 133 P CA -0.033 63.075 63.100 0.014 0.000 0.768 133 P CB 0.615 32.322 31.700 0.010 0.000 0.838 134 S N 0.474 116.182 115.700 0.014 0.000 2.687 134 S HA 0.655 5.125 4.470 -0.000 0.000 0.283 134 S C 0.221 174.827 174.600 0.010 0.000 1.170 134 S CA -0.498 57.710 58.200 0.013 0.000 1.008 134 S CB 0.938 64.147 63.200 0.015 0.000 1.026 134 S HN 0.584 nan 8.310 nan 0.000 0.541 141 P HA 0.384 nan 4.420 nan 0.000 0.269 141 P C -0.057 177.237 177.300 -0.009 0.000 1.209 141 P CA -0.273 62.828 63.100 0.002 0.000 0.776 141 P CB 0.358 32.059 31.700 0.001 0.000 0.876 142 R N 1.502 121.995 120.500 -0.012 0.000 2.449 142 R HA 0.185 4.525 4.340 -0.000 0.000 0.296 142 R C -0.816 175.452 176.300 -0.053 0.000 1.047 142 R CA -0.263 55.824 56.100 -0.023 0.000 1.018 142 R CB 0.187 30.481 30.300 -0.010 0.000 0.962 142 R HN 0.248 nan 8.270 nan 0.000 0.428 143 V N 6.809 126.654 119.914 -0.115 0.000 2.432 143 V HA 0.190 4.310 4.120 -0.000 0.000 0.271 143 V C 1.125 177.157 176.094 -0.104 0.000 1.046 143 V CA 0.043 62.231 62.300 -0.187 0.000 0.945 143 V CB 1.285 32.769 31.823 -0.566 0.000 0.992 143 V HN 0.874 nan 8.190 nan 0.000 0.471 144 R N 2.621 123.089 120.500 -0.053 0.000 2.446 144 R HA 0.557 4.897 4.340 -0.000 0.000 0.254 144 R C 0.219 176.518 176.300 -0.002 0.000 0.918 144 R CA 0.287 56.376 56.100 -0.019 0.000 1.069 144 R CB 1.249 31.542 30.300 -0.011 0.000 1.194 144 R HN 0.725 nan 8.270 nan 0.000 0.534 145 A N 0.581 123.405 122.820 0.006 0.000 2.520 145 A HA 0.545 4.865 4.320 -0.000 0.000 0.298 145 A C -1.097 176.534 177.584 0.079 0.000 1.051 145 A CA -0.483 51.574 52.037 0.033 0.000 0.690 145 A CB 1.929 20.943 19.000 0.023 0.000 1.281 145 A HN -0.047 nan 8.150 nan 0.000 0.402 146 V N 2.329 122.312 119.914 0.115 0.000 2.394 146 V HA 0.480 4.600 4.120 -0.000 0.000 0.282 146 V C -0.667 175.503 176.094 0.127 0.000 1.031 146 V CA -0.400 62.021 62.300 0.202 0.000 0.881 146 V CB 1.223 33.194 31.823 0.247 0.000 0.982 146 V HN 0.777 nan 8.190 nan 0.000 0.451 147 L N 7.264 128.548 121.223 0.101 0.000 2.305 147 L HA 0.613 4.953 4.340 -0.000 0.000 0.284 147 L C -0.412 176.491 176.870 0.055 0.000 1.013 147 L CA 0.032 54.904 54.840 0.054 0.000 0.819 147 L CB 1.709 43.781 42.059 0.021 0.000 1.227 147 L HN 0.430 nan 8.230 nan 0.000 0.417 148 V N 5.797 125.750 119.914 0.066 0.000 2.333 148 V HA 0.776 4.896 4.120 -0.000 0.000 0.274 148 V C 0.781 176.903 176.094 0.047 0.000 1.028 148 V CA -0.051 62.288 62.300 0.065 0.000 0.851 148 V CB 0.371 32.234 31.823 0.067 0.000 1.000 148 V HN 0.906 nan 8.190 nan 0.000 0.456 149 G N 2.331 111.159 108.800 0.047 0.000 2.887 149 G HA2 0.440 4.400 3.960 -0.000 0.000 0.277 149 G HA3 0.440 4.400 3.960 -0.000 0.000 0.277 149 G C -1.142 173.811 174.900 0.089 0.000 1.346 149 G CA -0.865 44.278 45.100 0.072 0.000 1.058 149 G HN 0.560 nan 8.290 nan 0.000 0.535 150 Y N 1.160 121.465 120.300 0.008 0.000 2.697 150 Y HA 0.305 4.855 4.550 -0.000 0.000 0.349 150 Y C -0.368 175.539 175.900 0.013 0.000 1.120 150 Y CA -0.264 57.840 58.100 0.006 0.000 1.468 150 Y CB 0.466 38.927 38.460 0.001 0.000 1.182 150 Y HN 0.271 nan 8.280 nan 0.000 0.525 151 D N 5.676 125.876 120.400 -0.334 0.000 2.464 151 D HA 0.135 4.775 4.640 -0.000 0.000 0.243 151 D C 0.360 176.466 176.300 -0.323 0.000 1.104 151 D CA -0.251 53.634 54.000 -0.192 0.000 0.883 151 D CB 0.728 41.561 40.800 0.055 0.000 1.050 151 D HN 0.740 nan 8.370 nan 0.000 0.524 152 E N 1.399 121.340 120.200 -0.433 0.000 2.409 152 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 152 E C 0.336 176.664 176.600 -0.453 0.000 1.024 152 E CA 0.661 56.783 56.400 -0.463 0.000 0.861 152 E CB 0.258 29.695 29.700 -0.438 0.000 0.788 152 E HN 0.560 nan 8.360 nan 0.000 0.521 153 H N -0.789 118.286 119.070 0.007 0.000 2.469 153 H HA 0.089 4.644 4.556 -0.000 0.000 0.286 153 H C -0.261 175.113 175.328 0.078 0.000 1.106 153 H CA -0.476 55.595 56.048 0.039 0.000 1.055 153 H CB -0.499 29.275 29.762 0.020 0.000 1.618 153 H HN 0.047 nan 8.280 nan 0.000 0.559 154 F N 3.289 123.240 119.950 0.002 0.000 2.607 154 F HA 0.096 4.623 4.527 -0.000 0.000 0.374 154 F C 0.623 176.459 175.800 0.059 0.000 1.104 154 F CA -0.030 57.980 58.000 0.017 0.000 1.296 154 F CB 0.570 39.554 39.000 -0.027 0.000 1.085 154 F HN 0.058 nan 8.300 nan 0.000 0.584 155 S N 5.383 120.763 115.700 -0.533 0.000 2.618 155 S HA 0.352 4.822 4.470 -0.000 0.000 0.277 155 S C 0.258 174.589 174.600 -0.450 0.000 1.138 155 S CA -0.798 57.230 58.200 -0.287 0.000 0.844 155 S CB 0.898 64.048 63.200 -0.082 0.000 1.127 155 S HN 0.693 nan 8.310 nan 0.000 0.474 156 F N 1.751 121.543 119.950 -0.265 0.000 2.126 156 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 156 F C 2.548 178.245 175.800 -0.173 0.000 1.096 156 F CA 2.158 60.046 58.000 -0.186 0.000 1.255 156 F CB -0.762 38.191 39.000 -0.079 0.000 0.997 156 F HN 0.828 nan 8.300 nan 0.000 0.479 157 A N 0.213 123.078 122.820 0.074 0.000 1.908 157 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 157 A C 2.225 179.751 177.584 -0.096 0.000 1.181 157 A CA 2.131 54.175 52.037 0.012 0.000 0.627 157 A CB -0.723 18.301 19.000 0.041 0.000 0.818 157 A HN 0.479 nan 8.150 nan 0.000 0.445 158 K N -1.002 119.320 120.400 -0.130 0.000 2.057 158 K HA -0.094 4.225 4.320 -0.000 0.000 0.207 158 K C 1.918 178.458 176.600 -0.101 0.000 1.049 158 K CA 1.289 57.548 56.287 -0.047 0.000 0.931 158 K CB -0.376 32.080 32.500 -0.073 0.000 0.714 158 K HN 0.381 nan 8.250 nan 0.000 0.440 159 L N 1.761 122.781 121.223 -0.337 0.000 2.042 159 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 159 L C 2.320 179.021 176.870 -0.281 0.000 1.076 159 L CA 1.693 56.374 54.840 -0.266 0.000 0.749 159 L CB -0.409 41.427 42.059 -0.372 0.000 0.893 159 L HN 0.072 nan 8.230 nan 0.000 0.432 160 R N -0.591 119.675 120.500 -0.390 0.000 2.081 160 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 160 R C 2.332 178.461 176.300 -0.285 0.000 1.131 160 R CA 1.872 57.772 56.100 -0.333 0.000 0.960 160 R CB -0.231 29.902 30.300 -0.278 0.000 0.856 160 R HN 0.602 nan 8.270 nan 0.000 0.436 161 E N -0.352 119.671 120.200 -0.295 0.000 2.072 161 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 161 E C 1.790 177.978 176.600 -0.688 0.000 0.985 161 E CA 1.042 57.147 56.400 -0.491 0.000 0.801 161 E CB -0.074 29.362 29.700 -0.441 0.000 0.750 161 E HN 0.439 nan 8.360 nan 0.000 0.452 162 A N 0.320 122.885 122.820 -0.426 0.000 1.940 162 A HA -0.217 4.102 4.320 -0.000 0.000 0.219 162 A C 2.393 179.887 177.584 -0.151 0.000 1.176 162 A CA 1.532 53.445 52.037 -0.207 0.000 0.631 162 A CB -0.824 18.282 19.000 0.177 0.000 0.814 162 A HN 0.514 nan 8.150 nan 0.000 0.446 163 C N -1.281 117.917 119.300 -0.169 0.000 2.457 163 C HA 0.200 4.660 4.460 -0.000 0.000 0.278 163 C C 3.275 178.172 174.990 -0.155 0.000 1.309 163 C CA 0.330 59.274 59.018 -0.123 0.000 1.735 163 C CB -1.282 26.388 27.740 -0.117 0.000 1.992 163 C HN 0.717 nan 8.230 nan 0.000 0.493 164 A N 0.621 123.284 122.820 -0.261 0.000 1.908 164 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 164 A C 1.928 179.371 177.584 -0.236 0.000 1.181 164 A CA 1.881 53.753 52.037 -0.275 0.000 0.627 164 A CB -0.847 17.924 19.000 -0.383 0.000 0.818 164 A HN 0.717 nan 8.150 nan 0.000 0.445 165 H N -0.327 118.639 119.070 -0.173 0.000 2.357 165 H HA 0.002 4.558 4.556 -0.000 0.000 0.301 165 H C 1.866 177.151 175.328 -0.072 0.000 1.082 165 H CA 1.452 57.421 56.048 -0.132 0.000 1.342 165 H CB -0.484 29.174 29.762 -0.174 0.000 1.389 165 H HN 0.437 nan 8.280 nan 0.000 0.511 166 L N 0.544 121.794 121.223 0.046 0.000 2.622 166 L HA -0.060 4.280 4.340 -0.000 0.000 0.233 166 L C 2.374 179.250 176.870 0.009 0.000 1.156 166 L CA 0.143 55.002 54.840 0.032 0.000 0.866 166 L CB -0.063 42.011 42.059 0.026 0.000 0.980 166 L HN 0.048 nan 8.230 nan 0.000 0.448 167 R N 0.157 120.652 120.500 -0.008 0.000 2.096 167 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 167 R C 0.540 176.840 176.300 0.001 0.000 1.127 167 R CA 0.638 56.730 56.100 -0.012 0.000 0.968 167 R CB -0.617 29.666 30.300 -0.028 0.000 0.861 167 R HN 0.266 nan 8.270 nan 0.000 0.440 168 D N 1.683 122.090 120.400 0.012 0.000 2.358 168 D HA 0.013 4.653 4.640 -0.000 0.000 0.258 168 D C -1.585 174.724 176.300 0.015 0.000 1.223 168 D CA -2.026 51.982 54.000 0.014 0.000 0.886 168 D CB 1.271 42.085 40.800 0.022 0.000 1.120 168 D HN -0.003 nan 8.370 nan 0.000 0.482 169 P HA -0.018 nan 4.420 nan 0.000 0.241 169 P C 0.390 177.697 177.300 0.011 0.000 1.191 169 P CA 0.585 63.692 63.100 0.011 0.000 0.771 169 P CB 0.361 32.066 31.700 0.008 0.000 0.929 170 E N -1.132 119.075 120.200 0.011 0.000 2.478 170 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 170 E C 0.461 177.067 176.600 0.011 0.000 1.045 170 E CA -0.177 56.229 56.400 0.009 0.000 0.868 170 E CB -0.149 29.556 29.700 0.008 0.000 0.885 170 E HN 0.148 nan 8.360 nan 0.000 0.505 171 C N 2.088 121.398 119.300 0.015 0.000 2.566 171 C HA 0.175 4.634 4.460 -0.000 0.000 0.393 171 C C 0.214 175.217 174.990 0.023 0.000 1.309 171 C CA -0.941 58.089 59.018 0.020 0.000 1.801 171 C CB -0.907 26.852 27.740 0.031 0.000 2.493 171 C HN 0.166 nan 8.230 nan 0.000 0.575 172 L N 6.044 127.278 121.223 0.019 0.000 2.456 172 L HA 0.335 4.675 4.340 -0.000 0.000 0.272 172 L C 0.164 177.054 176.870 0.033 0.000 1.189 172 L CA 0.267 55.118 54.840 0.018 0.000 0.846 172 L CB 0.661 42.724 42.059 0.006 0.000 1.111 172 L HN 0.603 nan 8.230 nan 0.000 0.475 173 L N 4.592 125.833 121.223 0.029 0.000 2.280 173 L HA 0.551 4.891 4.340 -0.000 0.000 0.287 173 L C -0.653 176.232 176.870 0.026 0.000 1.023 173 L CA -0.100 54.765 54.840 0.041 0.000 0.819 173 L CB 1.325 43.409 42.059 0.042 0.000 1.212 173 L HN 0.274 nan 8.230 nan 0.000 0.420 174 V N 4.581 124.514 119.914 0.031 0.000 2.540 174 V HA 0.868 4.988 4.120 -0.000 0.000 0.302 174 V C -0.000 176.110 176.094 0.027 0.000 1.035 174 V CA -0.562 61.745 62.300 0.013 0.000 0.873 174 V CB 1.517 33.336 31.823 -0.007 0.000 0.992 174 V HN 0.920 nan 8.190 nan 0.000 0.428 175 A N 2.392 125.225 122.820 0.021 0.000 2.342 175 A HA 0.638 4.958 4.320 -0.000 0.000 0.323 175 A C 1.036 178.640 177.584 0.033 0.000 1.125 175 A CA 0.180 52.235 52.037 0.030 0.000 0.785 175 A CB 1.440 20.456 19.000 0.027 0.000 1.221 175 A HN 1.008 nan 8.150 nan 0.000 0.463 176 T N -0.497 114.084 114.554 0.044 0.000 2.777 176 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 176 T C 0.434 175.165 174.700 0.051 0.000 1.040 176 T CA 1.565 63.697 62.100 0.054 0.000 1.141 176 T CB -0.504 68.401 68.868 0.063 0.000 0.868 176 T HN 0.863 nan 8.240 nan 0.000 0.444 177 D N -0.970 119.458 120.400 0.047 0.000 2.692 177 D HA 0.212 4.852 4.640 -0.000 0.000 0.290 177 D C -0.734 175.582 176.300 0.026 0.000 1.281 177 D CA -0.914 53.106 54.000 0.035 0.000 0.804 177 D CB 1.267 42.090 40.800 0.037 0.000 1.331 177 D HN 0.024 nan 8.370 nan 0.000 0.432 178 R N -0.341 120.162 120.500 0.006 0.000 2.613 178 R HA 0.158 4.498 4.340 -0.000 0.000 0.361 178 R C -0.841 175.427 176.300 -0.053 0.000 1.072 178 R CA -0.504 55.589 56.100 -0.012 0.000 1.089 178 R CB 0.253 30.546 30.300 -0.012 0.000 1.343 178 R HN 0.286 nan 8.270 nan 0.000 0.571 179 D N 2.513 122.878 120.400 -0.058 0.000 2.412 179 D HA -0.006 4.633 4.640 -0.000 0.000 0.257 179 D C -1.327 174.833 176.300 -0.234 0.000 1.217 179 D CA -1.550 52.340 54.000 -0.183 0.000 0.897 179 D CB 1.306 42.041 40.800 -0.109 0.000 1.132 179 D HN 0.048 nan 8.370 nan 0.000 0.493 180 P HA -0.030 nan 4.420 nan 0.000 0.217 180 P C 0.080 177.347 177.300 -0.055 0.000 1.151 180 P CA 0.924 63.934 63.100 -0.150 0.000 0.828 180 P CB 0.227 31.863 31.700 -0.106 0.000 0.788 181 W N -2.434 118.696 121.300 -0.283 0.000 3.059 181 W HA 0.419 5.079 4.660 -0.000 0.000 0.329 181 W C -1.486 174.727 176.519 -0.510 0.000 1.246 181 W CA -0.530 56.661 57.345 -0.255 0.000 1.190 181 W CB 0.252 29.656 29.460 -0.093 0.000 1.423 181 W HN -0.192 nan 8.180 nan 0.000 0.571 182 H N 0.573 119.886 119.070 0.405 0.000 2.771 182 H HA 0.390 4.946 4.556 -0.000 0.000 0.361 182 H C -2.490 173.040 175.328 0.336 0.000 1.108 182 H CA -1.668 54.525 56.048 0.242 0.000 1.201 182 H CB 2.601 32.404 29.762 0.068 0.000 1.681 182 H HN -0.208 nan 8.280 nan 0.000 0.534 183 P HA 0.211 nan 4.420 nan 0.000 0.275 183 P C -0.183 177.229 177.300 0.186 0.000 1.228 183 P CA -0.292 62.982 63.100 0.290 0.000 0.786 183 P CB 1.116 32.978 31.700 0.271 0.000 0.927 184 L N 0.981 122.283 121.223 0.131 0.000 2.319 184 L HA 0.316 4.656 4.340 -0.000 0.000 0.267 184 L C 1.659 178.570 176.870 0.068 0.000 1.011 184 L CA -0.619 54.273 54.840 0.088 0.000 0.818 184 L CB 1.401 43.504 42.059 0.073 0.000 1.316 184 L HN 0.316 nan 8.230 nan 0.000 0.432 185 S N 0.929 116.660 115.700 0.051 0.000 2.380 185 S HA -0.288 4.182 4.470 -0.000 0.000 0.229 185 S C 1.368 175.990 174.600 0.037 0.000 1.050 185 S CA 2.412 60.637 58.200 0.042 0.000 1.100 185 S CB -0.461 62.755 63.200 0.026 0.000 0.984 185 S HN 1.004 nan 8.310 nan 0.000 0.434 186 D N 0.207 120.625 120.400 0.031 0.000 2.149 186 D HA 0.056 4.696 4.640 -0.000 0.000 0.198 186 D C 1.320 177.633 176.300 0.022 0.000 0.990 186 D CA 1.504 55.518 54.000 0.024 0.000 0.839 186 D CB -0.644 40.168 40.800 0.019 0.000 0.948 186 D HN 0.571 nan 8.370 nan 0.000 0.460 187 G N -1.133 107.683 108.800 0.027 0.000 2.273 187 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.162 187 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.162 187 G C 0.193 175.094 174.900 0.002 0.000 1.006 187 G CA 0.143 45.254 45.100 0.017 0.000 0.704 187 G HN 0.856 nan 8.290 nan 0.000 0.487 188 S N 0.224 115.931 115.700 0.012 0.000 2.654 188 S HA 0.844 5.314 4.470 -0.000 0.000 0.283 188 S C 0.211 174.828 174.600 0.028 0.000 1.180 188 S CA -0.762 57.438 58.200 0.000 0.000 1.021 188 S CB 1.746 64.952 63.200 0.010 0.000 1.018 188 S HN 0.516 nan 8.310 nan 0.000 0.532 189 R N 0.389 120.890 120.500 0.002 0.000 2.598 189 R HA 0.576 4.916 4.340 -0.000 0.000 0.279 189 R C -0.390 175.986 176.300 0.127 0.000 0.984 189 R CA -0.675 55.472 56.100 0.080 0.000 0.999 189 R CB 1.365 31.630 30.300 -0.058 0.000 1.114 189 R HN 0.681 nan 8.270 nan 0.000 0.493 190 T N 2.364 117.053 114.554 0.225 0.000 2.824 190 T HA 0.374 4.724 4.350 -0.000 0.000 0.280 190 T C -2.433 172.446 174.700 0.298 0.000 0.995 190 T CA -2.361 59.884 62.100 0.242 0.000 1.009 190 T CB 1.220 70.255 68.868 0.279 0.000 0.955 190 T HN 0.251 nan 8.240 nan 0.000 0.452 191 P HA 0.245 nan 4.420 nan 0.000 0.266 191 P C 0.048 177.522 177.300 0.291 0.000 1.195 191 P CA -0.071 63.151 63.100 0.203 0.000 0.768 191 P CB 0.337 32.090 31.700 0.090 0.000 0.838 192 G N 1.037 109.960 108.800 0.204 0.000 2.535 192 G HA2 0.252 4.212 3.960 -0.000 0.000 0.303 192 G HA3 0.252 4.212 3.960 -0.000 0.000 0.303 192 G C 0.923 175.920 174.900 0.162 0.000 1.237 192 G CA -0.342 44.900 45.100 0.236 0.000 0.986 192 G HN 0.352 nan 8.290 nan 0.000 0.494 193 T N 0.442 115.121 114.554 0.208 0.000 2.759 193 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 193 T C 2.519 177.220 174.700 0.001 0.000 1.042 193 T CA 1.803 63.954 62.100 0.086 0.000 1.140 193 T CB -0.453 68.493 68.868 0.130 0.000 0.864 193 T HN 0.618 nan 8.240 nan 0.000 0.455 194 G N 1.389 110.193 108.800 0.006 0.000 2.422 194 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 194 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 194 G C 1.897 176.779 174.900 -0.029 0.000 1.146 194 G CA 1.381 46.471 45.100 -0.017 0.000 0.769 194 G HN 0.635 nan 8.290 nan 0.000 0.547 195 S N 0.500 116.181 115.700 -0.031 0.000 2.382 195 S HA -0.001 4.468 4.470 -0.000 0.000 0.228 195 S C 2.340 176.857 174.600 -0.139 0.000 1.027 195 S CA 1.200 59.372 58.200 -0.047 0.000 0.991 195 S CB -0.342 62.850 63.200 -0.014 0.000 0.823 195 S HN 0.322 nan 8.310 nan 0.000 0.469 196 L N 1.109 122.187 121.223 -0.242 0.000 2.131 196 L HA 0.189 4.528 4.340 -0.000 0.000 0.206 196 L C 3.213 179.953 176.870 -0.217 0.000 1.087 196 L CA 0.847 55.405 54.840 -0.471 0.000 0.767 196 L CB -0.922 40.726 42.059 -0.686 0.000 0.917 196 L HN 0.431 nan 8.230 nan 0.000 0.441 197 A N 0.670 123.429 122.820 -0.101 0.000 1.940 197 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 197 A C 2.566 180.146 177.584 -0.007 0.000 1.176 197 A CA 1.835 53.858 52.037 -0.023 0.000 0.631 197 A CB -0.636 18.361 19.000 -0.005 0.000 0.814 197 A HN 0.387 nan 8.150 nan 0.000 0.446 198 A N -0.211 122.599 122.820 -0.017 0.000 1.902 198 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 198 A C 2.501 180.097 177.584 0.019 0.000 1.181 198 A CA 2.020 54.059 52.037 0.004 0.000 0.623 198 A CB -0.981 18.023 19.000 0.006 0.000 0.818 198 A HN 1.027 nan 8.150 nan 0.000 0.443 199 A N -0.463 122.367 122.820 0.016 0.000 1.858 199 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 199 A C 2.238 179.873 177.584 0.086 0.000 1.190 199 A CA 1.893 53.972 52.037 0.070 0.000 0.617 199 A CB -1.037 18.038 19.000 0.124 0.000 0.827 199 A HN 0.410 nan 8.150 nan 0.000 0.443 200 V N 0.197 120.169 119.914 0.097 0.000 2.343 200 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 200 V C 2.416 178.543 176.094 0.055 0.000 1.051 200 V CA 2.291 64.648 62.300 0.097 0.000 1.036 200 V CB -0.971 30.928 31.823 0.126 0.000 0.654 200 V HN 0.629 nan 8.190 nan 0.000 0.451 201 E N 0.046 120.272 120.200 0.043 0.000 2.058 201 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 201 E C 2.306 178.921 176.600 0.026 0.000 0.997 201 E CA 1.994 58.413 56.400 0.031 0.000 0.801 201 E CB -0.345 29.371 29.700 0.026 0.000 0.746 201 E HN 0.598 nan 8.360 nan 0.000 0.450 202 T N 0.782 115.353 114.554 0.029 0.000 2.737 202 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 202 T C 1.986 176.699 174.700 0.021 0.000 1.038 202 T CA 1.246 63.362 62.100 0.027 0.000 1.144 202 T CB -0.198 68.690 68.868 0.033 0.000 0.866 202 T HN 0.248 nan 8.240 nan 0.000 0.434 203 A N 1.739 124.570 122.820 0.018 0.000 1.930 203 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 203 A C 2.495 180.073 177.584 -0.010 0.000 1.175 203 A CA 1.861 53.896 52.037 -0.003 0.000 0.627 203 A CB -0.607 18.373 19.000 -0.032 0.000 0.815 203 A HN 0.582 nan 8.150 nan 0.000 0.443 204 S N -1.910 113.789 115.700 -0.001 0.000 2.528 204 S HA 0.359 4.829 4.470 -0.000 0.000 0.219 204 S C 1.420 176.022 174.600 0.004 0.000 0.985 204 S CA 1.034 59.232 58.200 -0.003 0.000 0.914 204 S CB -0.376 62.828 63.200 0.006 0.000 0.776 204 S HN 1.900 nan 8.310 nan 0.000 0.526 205 G N 1.346 110.151 108.800 0.009 0.000 2.198 205 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 205 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 205 G C -0.020 174.887 174.900 0.012 0.000 1.025 205 G CA 0.254 45.360 45.100 0.010 0.000 0.769 205 G HN 0.633 nan 8.290 nan 0.000 0.507 206 R N -0.749 119.760 120.500 0.015 0.000 2.803 206 R HA 0.549 4.888 4.340 -0.000 0.000 0.276 206 R C -0.202 176.109 176.300 0.019 0.000 0.978 206 R CA -0.830 55.280 56.100 0.017 0.000 0.939 206 R CB 1.291 31.602 30.300 0.019 0.000 1.179 206 R HN 0.227 nan 8.270 nan 0.000 0.472 207 Q N 1.077 120.888 119.800 0.017 0.000 2.257 207 Q HA 0.381 4.721 4.340 -0.000 0.000 0.255 207 Q C -0.698 175.313 176.000 0.018 0.000 0.920 207 Q CA -0.389 55.424 55.803 0.017 0.000 0.927 207 Q CB 1.993 30.740 28.738 0.015 0.000 1.229 207 Q HN 0.673 nan 8.270 nan 0.000 0.433 208 A N 3.580 126.412 122.820 0.020 0.000 2.386 208 A HA 0.254 4.574 4.320 -0.000 0.000 0.248 208 A C -0.355 177.237 177.584 0.012 0.000 1.082 208 A CA -0.347 51.702 52.037 0.019 0.000 0.789 208 A CB 0.309 19.323 19.000 0.023 0.000 1.025 208 A HN 0.801 nan 8.150 nan 0.000 0.490 209 L N 2.906 124.131 121.223 0.003 0.000 2.278 209 L HA 0.332 4.672 4.340 -0.000 0.000 0.287 209 L C -0.673 176.192 176.870 -0.008 0.000 1.072 209 L CA -0.386 54.447 54.840 -0.011 0.000 0.819 209 L CB 0.942 42.978 42.059 -0.037 0.000 1.176 209 L HN 0.474 nan 8.230 nan 0.000 0.435 210 V N 6.083 126.003 119.914 0.011 0.000 2.407 210 V HA 0.129 4.249 4.120 -0.000 0.000 0.278 210 V C 0.892 177.018 176.094 0.053 0.000 1.037 210 V CA -0.409 61.909 62.300 0.030 0.000 0.900 210 V CB 1.539 33.387 31.823 0.041 0.000 0.983 210 V HN 0.665 nan 8.190 nan 0.000 0.459 211 V N 3.925 123.876 119.914 0.061 0.000 2.374 211 V HA 0.144 4.264 4.120 -0.000 0.000 0.241 211 V C 1.584 177.788 176.094 0.183 0.000 1.034 211 V CA 1.556 63.939 62.300 0.139 0.000 1.037 211 V CB -0.579 31.312 31.823 0.113 0.000 0.682 211 V HN 0.933 nan 8.190 nan 0.000 0.463 212 G N -0.190 108.664 108.800 0.090 0.000 2.616 212 G HA2 0.271 4.231 3.960 -0.000 0.000 0.268 212 G HA3 0.271 4.231 3.960 -0.000 0.000 0.268 212 G C -0.320 174.558 174.900 -0.037 0.000 1.213 212 G CA -0.561 44.547 45.100 0.014 0.000 0.926 212 G HN 0.400 nan 8.290 nan 0.000 0.523 213 K N 0.992 121.261 120.400 -0.218 0.000 2.527 213 K HA 0.054 4.374 4.320 -0.000 0.000 0.278 213 K C -1.612 174.957 176.600 -0.051 0.000 0.981 213 K CA -0.638 55.489 56.287 -0.267 0.000 1.009 213 K CB 0.888 33.076 32.500 -0.519 0.000 0.895 213 K HN 0.249 nan 8.250 nan 0.000 0.493 214 P HA -0.046 nan 4.420 nan 0.000 0.255 214 P C -0.179 177.305 177.300 0.306 0.000 1.301 214 P CA 0.190 63.413 63.100 0.205 0.000 0.817 214 P CB 0.344 32.123 31.700 0.132 0.000 1.259 215 S N 2.288 118.122 115.700 0.223 0.000 2.537 215 S HA 0.126 4.596 4.470 -0.000 0.000 0.286 215 S C -1.070 173.746 174.600 0.360 0.000 1.299 215 S CA -1.054 57.288 58.200 0.236 0.000 1.067 215 S CB 0.250 63.566 63.200 0.194 0.000 0.864 215 S HN 0.007 nan 8.310 nan 0.000 0.494 216 P HA -0.056 nan 4.420 nan 0.000 0.225 216 P C 0.394 177.851 177.300 0.262 0.000 1.148 216 P CA 0.620 63.837 63.100 0.195 0.000 0.779 216 P CB -0.137 31.611 31.700 0.080 0.000 0.780 220 E N -0.032 120.093 120.200 -0.124 0.000 2.118 220 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 220 E C 2.009 178.372 176.600 -0.395 0.000 0.992 220 E CA 1.702 57.938 56.400 -0.272 0.000 0.804 220 E CB -0.321 29.184 29.700 -0.326 0.000 0.741 220 E HN 0.538 nan 8.360 nan 0.000 0.458 221 c N 0.367 118.653 118.600 -0.523 0.000 2.440 221 c HA -0.053 4.517 4.570 -0.000 0.000 0.278 221 c C 2.485 176.385 174.090 -0.318 0.000 1.295 221 c CA 0.317 56.446 56.329 -0.333 0.000 1.738 221 c CB -0.794 41.579 42.510 -0.228 0.000 1.987 221 c HN 0.350 nan 8.230 nan 0.000 0.492 222 I N 1.377 121.556 120.570 -0.652 0.000 2.394 222 I HA -0.115 4.055 4.170 -0.000 0.000 0.251 222 I C 2.452 178.230 176.117 -0.565 0.000 1.136 222 I CA 1.999 62.609 61.300 -1.150 0.000 1.425 222 I CB -0.471 36.849 38.000 -1.135 0.000 1.079 222 I HN 0.530 nan 8.210 nan 0.000 0.425 223 T N -2.922 111.339 114.554 -0.488 0.000 3.107 223 T HA 0.019 4.369 4.350 -0.000 0.000 0.249 223 T C 1.467 176.089 174.700 -0.130 0.000 1.096 223 T CA 0.101 62.015 62.100 -0.310 0.000 1.012 223 T CB -0.007 68.616 68.868 -0.408 0.000 0.977 223 T HN 0.382 nan 8.240 nan 0.000 0.527 224 E N 2.073 122.218 120.200 -0.092 0.000 2.077 224 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 224 E C 1.569 178.162 176.600 -0.011 0.000 0.989 224 E CA 1.404 57.789 56.400 -0.025 0.000 0.800 224 E CB -0.168 29.541 29.700 0.015 0.000 0.746 224 E HN 0.751 nan 8.360 nan 0.000 0.452 225 N N -1.656 117.069 118.700 0.042 0.000 2.325 225 N HA 0.121 4.860 4.740 -0.000 0.000 0.182 225 N C -0.824 174.444 175.510 -0.404 0.000 1.088 225 N CA -0.118 52.864 53.050 -0.113 0.000 0.879 225 N CB 0.588 39.063 38.487 -0.019 0.000 0.983 225 N HN -0.039 nan 8.380 nan 0.000 0.471 226 F N -0.278 119.655 119.950 -0.028 0.000 2.591 226 F HA 0.343 4.869 4.527 -0.000 0.000 0.309 226 F C -0.314 175.426 175.800 -0.101 0.000 1.098 226 F CA -1.031 56.940 58.000 -0.050 0.000 0.937 226 F CB 1.834 40.803 39.000 -0.052 0.000 1.250 226 F HN -0.327 nan 8.300 nan 0.000 0.447 227 S N 3.530 119.296 115.700 0.109 0.000 2.499 227 S HA 0.566 5.036 4.470 -0.000 0.000 0.275 227 S C -0.619 174.000 174.600 0.032 0.000 1.257 227 S CA -0.290 57.933 58.200 0.039 0.000 1.050 227 S CB 0.070 63.287 63.200 0.028 0.000 0.937 227 S HN 0.255 nan 8.310 nan 0.000 0.490 228 I N 3.582 124.140 120.570 -0.021 0.000 2.447 228 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 228 I C -0.251 175.907 176.117 0.069 0.000 1.023 228 I CA -0.979 60.314 61.300 -0.011 0.000 1.083 228 I CB 1.743 39.674 38.000 -0.115 0.000 1.245 228 I HN 0.493 nan 8.210 nan 0.000 0.434 229 D N 9.594 130.021 120.400 0.045 0.000 2.393 229 D HA 0.268 4.908 4.640 -0.000 0.000 0.232 229 D C -1.492 174.826 176.300 0.030 0.000 1.192 229 D CA -2.031 51.993 54.000 0.039 0.000 0.882 229 D CB 1.597 42.401 40.800 0.006 0.000 1.038 229 D HN 0.206 nan 8.370 nan 0.000 0.499 230 P HA -0.120 nan 4.420 nan 0.000 0.220 230 P C 0.995 178.227 177.300 -0.113 0.000 1.148 230 P CA 0.653 63.719 63.100 -0.056 0.000 0.803 230 P CB 0.200 31.751 31.700 -0.248 0.000 0.782 231 A N 0.052 122.818 122.820 -0.091 0.000 2.067 231 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 231 A C 2.006 179.541 177.584 -0.081 0.000 1.158 231 A CA 1.090 53.072 52.037 -0.092 0.000 0.661 231 A CB -0.578 18.381 19.000 -0.068 0.000 0.801 231 A HN 0.001 nan 8.150 nan 0.000 0.452 232 R N -0.075 120.387 120.500 -0.064 0.000 2.468 232 R HA 0.172 4.512 4.340 -0.000 0.000 0.280 232 R C -0.647 175.610 176.300 -0.071 0.000 0.963 232 R CA 0.208 56.273 56.100 -0.059 0.000 1.083 232 R CB -0.261 30.015 30.300 -0.039 0.000 1.200 232 R HN 0.342 nan 8.270 nan 0.000 0.541 233 T N 1.445 115.947 114.554 -0.087 0.000 2.823 233 T HA 0.545 4.894 4.350 -0.000 0.000 0.279 233 T C 0.551 175.164 174.700 -0.145 0.000 0.998 233 T CA -0.513 61.525 62.100 -0.104 0.000 0.994 233 T CB 2.064 70.893 68.868 -0.065 0.000 0.960 233 T HN -0.103 nan 8.240 nan 0.000 0.448 237 G N 2.062 110.885 108.800 0.038 0.000 2.649 237 G HA2 0.644 4.603 3.960 -0.000 0.000 0.290 237 G HA3 0.644 4.603 3.960 -0.000 0.000 0.290 237 G C -0.297 174.631 174.900 0.047 0.000 1.426 237 G CA 0.247 45.371 45.100 0.041 0.000 0.794 237 G HN 0.673 nan 8.290 nan 0.000 0.483 238 D N -1.225 119.194 120.400 0.031 0.000 2.389 238 D HA 0.055 4.694 4.640 -0.000 0.000 0.206 238 D C 0.320 176.637 176.300 0.028 0.000 1.055 238 D CA 0.059 54.081 54.000 0.037 0.000 0.856 238 D CB 0.841 41.660 40.800 0.032 0.000 0.957 238 D HN 0.134 nan 8.370 nan 0.000 0.509 239 R N 1.062 121.568 120.500 0.009 0.000 2.310 239 R HA 0.362 4.701 4.340 -0.000 0.000 0.324 239 R C 1.161 177.465 176.300 0.007 0.000 0.955 239 R CA -0.400 55.694 56.100 -0.010 0.000 0.830 239 R CB 2.066 32.329 30.300 -0.061 0.000 1.154 239 R HN 0.034 nan 8.270 nan 0.000 0.458 240 L N 1.952 123.194 121.223 0.031 0.000 2.012 240 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 240 L C 1.322 178.181 176.870 -0.018 0.000 1.073 240 L CA 1.740 56.598 54.840 0.030 0.000 0.748 240 L CB -0.066 42.045 42.059 0.086 0.000 0.891 240 L HN 0.524 nan 8.230 nan 0.000 0.431 241 E N -1.276 118.905 120.200 -0.031 0.000 2.482 241 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 241 E C 1.666 178.247 176.600 -0.032 0.000 1.047 241 E CA 0.831 57.199 56.400 -0.054 0.000 0.869 241 E CB 0.099 29.770 29.700 -0.049 0.000 0.836 241 E HN 0.402 nan 8.360 nan 0.000 0.520 242 T N -0.285 114.255 114.554 -0.024 0.000 3.286 242 T HA 0.014 4.364 4.350 -0.000 0.000 0.237 242 T C 0.943 175.665 174.700 0.036 0.000 0.969 242 T CA 0.430 62.521 62.100 -0.016 0.000 1.298 242 T CB -0.026 68.808 68.868 -0.056 0.000 1.053 242 T HN 0.016 nan 8.240 nan 0.000 0.402 243 D N 1.394 121.813 120.400 0.032 0.000 2.149 243 D HA 0.064 4.704 4.640 -0.000 0.000 0.206 243 D C 2.145 178.509 176.300 0.106 0.000 0.967 243 D CA 0.600 54.645 54.000 0.075 0.000 0.848 243 D CB -0.060 40.761 40.800 0.035 0.000 0.998 243 D HN 0.159 nan 8.370 nan 0.000 0.474 244 I N 1.560 122.165 120.570 0.059 0.000 2.142 244 I HA -0.169 4.001 4.170 -0.000 0.000 0.240 244 I C 2.647 178.804 176.117 0.068 0.000 1.078 244 I CA 0.672 61.995 61.300 0.038 0.000 1.343 244 I CB -1.154 36.879 38.000 0.055 0.000 1.046 244 I HN 0.044 nan 8.210 nan 0.000 0.405 245 L N -0.280 120.997 121.223 0.089 0.000 2.042 245 L HA -0.291 4.049 4.340 -0.000 0.000 0.210 245 L C 2.671 179.612 176.870 0.118 0.000 1.076 245 L CA 1.698 56.597 54.840 0.099 0.000 0.749 245 L CB -0.452 41.632 42.059 0.042 0.000 0.893 245 L HN 0.130 nan 8.230 nan 0.000 0.432 246 F N 0.639 120.573 119.950 -0.027 0.000 2.069 246 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 246 F C 2.238 177.985 175.800 -0.088 0.000 1.113 246 F CA 1.795 59.770 58.000 -0.042 0.000 1.214 246 F CB -0.929 38.053 39.000 -0.030 0.000 0.978 246 F HN 0.062 nan 8.300 nan 0.000 0.474 247 G N -0.568 108.172 108.800 -0.100 0.000 2.476 247 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.218 247 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.218 247 G C 1.672 176.370 174.900 -0.337 0.000 1.164 247 G CA 1.251 46.179 45.100 -0.286 0.000 0.768 247 G HN 0.471 nan 8.290 nan 0.000 0.560 248 H N 0.937 119.932 119.070 -0.124 0.000 2.290 248 H HA -0.013 4.543 4.556 -0.000 0.000 0.298 248 H C 2.835 178.056 175.328 -0.179 0.000 1.087 248 H CA 1.508 57.493 56.048 -0.104 0.000 1.291 248 H CB -0.134 29.593 29.762 -0.058 0.000 1.369 248 H HN 0.331 nan 8.280 nan 0.000 0.492 249 R N -0.228 120.221 120.500 -0.085 0.000 2.193 249 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 249 R C 2.157 178.264 176.300 -0.321 0.000 1.110 249 R CA 1.114 57.117 56.100 -0.162 0.000 0.988 249 R CB -0.282 29.946 30.300 -0.120 0.000 0.871 249 R HN 0.277 nan 8.270 nan 0.000 0.458 250 C N -0.164 118.820 119.300 -0.527 0.000 2.780 250 C HA 0.323 4.783 4.460 -0.000 0.000 0.267 250 C C 1.281 175.906 174.990 -0.610 0.000 1.266 250 C CA 0.265 58.801 59.018 -0.803 0.000 1.709 250 C CB -0.625 26.300 27.740 -1.358 0.000 1.975 250 C HN 0.772 nan 8.230 nan 0.000 0.582 254 T N 0.006 114.398 114.554 -0.270 0.000 2.829 254 T HA 0.783 5.132 4.350 -0.000 0.000 0.282 254 T C -0.299 174.440 174.700 0.065 0.000 0.990 254 T CA -0.781 61.272 62.100 -0.079 0.000 1.028 254 T CB 1.290 70.082 68.868 -0.127 0.000 0.951 254 T HN 0.395 nan 8.240 nan 0.000 0.460 255 V N 4.178 124.128 119.914 0.061 0.000 2.444 255 V HA 0.462 4.582 4.120 -0.000 0.000 0.294 255 V C -0.361 175.803 176.094 0.116 0.000 1.022 255 V CA -0.985 61.397 62.300 0.136 0.000 0.850 255 V CB 1.435 33.317 31.823 0.098 0.000 0.992 255 V HN 0.946 nan 8.190 nan 0.000 0.426 256 L N 4.763 126.086 121.223 0.167 0.000 2.292 256 L HA 0.666 5.006 4.340 -0.000 0.000 0.284 256 L C 0.251 177.225 176.870 0.173 0.000 1.065 256 L CA 0.871 55.801 54.840 0.149 0.000 0.806 256 L CB 1.631 43.776 42.059 0.142 0.000 1.175 256 L HN 0.743 nan 8.230 nan 0.000 0.431 257 T N 5.079 119.712 114.554 0.132 0.000 2.859 257 T HA 0.438 4.788 4.350 -0.000 0.000 0.281 257 T C 0.747 175.513 174.700 0.111 0.000 1.005 257 T CA -0.520 61.659 62.100 0.132 0.000 1.025 257 T CB 0.643 69.583 68.868 0.119 0.000 0.977 257 T HN 0.651 nan 8.240 nan 0.000 0.458 258 L N 3.806 125.098 121.223 0.116 0.000 2.653 258 L HA 0.183 4.523 4.340 -0.000 0.000 0.231 258 L C 2.130 179.047 176.870 0.079 0.000 1.153 258 L CA 0.024 54.919 54.840 0.091 0.000 0.933 258 L CB -0.153 41.965 42.059 0.098 0.000 1.175 258 L HN 0.782 nan 8.230 nan 0.000 0.473 259 T N -3.700 110.901 114.554 0.079 0.000 3.129 259 T HA 0.205 4.555 4.350 -0.000 0.000 0.251 259 T C 1.017 175.759 174.700 0.071 0.000 1.117 259 T CA 0.397 62.540 62.100 0.073 0.000 1.034 259 T CB 0.413 69.324 68.868 0.072 0.000 0.968 259 T HN 0.322 nan 8.240 nan 0.000 0.526 260 G N 0.639 109.480 108.800 0.068 0.000 3.356 260 G HA2 0.466 4.426 3.960 -0.000 0.000 0.178 260 G HA3 0.466 4.426 3.960 -0.000 0.000 0.178 260 G C 0.668 175.616 174.900 0.081 0.000 1.130 260 G CA 0.036 45.177 45.100 0.069 0.000 0.800 260 G HN 0.052 nan 8.290 nan 0.000 0.669 261 V N 0.790 120.746 119.914 0.070 0.000 2.302 261 V HA 0.055 4.175 4.120 -0.000 0.000 0.243 261 V C 1.491 177.643 176.094 0.096 0.000 1.036 261 V CA 1.468 63.823 62.300 0.091 0.000 1.020 261 V CB -0.398 31.424 31.823 -0.002 0.000 0.657 261 V HN 0.383 nan 8.190 nan 0.000 0.453 262 S N 0.941 116.680 115.700 0.064 0.000 2.565 262 S HA 0.411 4.881 4.470 -0.000 0.000 0.274 262 S C 0.081 174.713 174.600 0.054 0.000 1.309 262 S CA -0.547 57.694 58.200 0.069 0.000 1.043 262 S CB 0.737 63.979 63.200 0.069 0.000 0.939 262 S HN 0.283 nan 8.310 nan 0.000 0.504 263 R N 1.260 121.784 120.500 0.040 0.000 2.573 263 R HA 0.315 4.655 4.340 -0.000 0.000 0.272 263 R C 1.023 177.305 176.300 -0.031 0.000 1.009 263 R CA -0.864 55.241 56.100 0.007 0.000 1.059 263 R CB 0.363 30.667 30.300 0.006 0.000 1.112 263 R HN 0.527 nan 8.270 nan 0.000 0.517 264 L N 2.103 123.275 121.223 -0.086 0.000 2.131 264 L HA -0.166 4.173 4.340 -0.000 0.000 0.210 264 L C 2.240 179.035 176.870 -0.126 0.000 1.092 264 L CA 1.913 56.647 54.840 -0.176 0.000 0.759 264 L CB -0.522 41.350 42.059 -0.312 0.000 0.903 264 L HN 0.781 nan 8.230 nan 0.000 0.435 265 E N -0.241 119.906 120.200 -0.088 0.000 2.038 265 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 265 E C 1.855 178.401 176.600 -0.091 0.000 1.000 265 E CA 1.872 58.225 56.400 -0.077 0.000 0.803 265 E CB -0.263 29.401 29.700 -0.059 0.000 0.750 265 E HN 0.689 nan 8.360 nan 0.000 0.448 266 E N 0.430 120.580 120.200 -0.084 0.000 2.085 266 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 266 E C 2.132 178.680 176.600 -0.087 0.000 0.994 266 E CA 1.109 57.429 56.400 -0.134 0.000 0.801 266 E CB -0.246 29.428 29.700 -0.044 0.000 0.743 266 E HN 0.440 nan 8.360 nan 0.000 0.453 267 A N 1.124 123.960 122.820 0.026 0.000 1.930 267 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 267 A C 2.067 179.684 177.584 0.055 0.000 1.175 267 A CA 1.382 53.484 52.037 0.108 0.000 0.627 267 A CB -0.331 18.699 19.000 0.051 0.000 0.815 267 A HN 0.157 nan 8.150 nan 0.000 0.443 268 Q N -0.694 119.092 119.800 -0.022 0.000 2.123 268 Q HA 0.021 4.361 4.340 -0.000 0.000 0.199 268 Q C 2.427 178.402 176.000 -0.041 0.000 0.966 268 Q CA 1.067 56.854 55.803 -0.026 0.000 0.845 268 Q CB -0.381 28.330 28.738 -0.045 0.000 0.907 268 Q HN 0.671 nan 8.270 nan 0.000 0.439 269 A N 0.509 123.270 122.820 -0.098 0.000 1.859 269 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 269 A C 1.751 179.267 177.584 -0.113 0.000 1.209 269 A CA 1.801 53.746 52.037 -0.153 0.000 0.639 269 A CB -1.249 17.589 19.000 -0.270 0.000 0.835 269 A HN 0.428 nan 8.150 nan 0.000 0.450 270 Y N -0.838 119.431 120.300 -0.051 0.000 2.241 270 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 270 Y C 2.229 178.062 175.900 -0.111 0.000 1.166 270 Y CA 1.319 59.375 58.100 -0.074 0.000 1.203 270 Y CB -0.694 37.729 38.460 -0.061 0.000 0.977 270 Y HN 0.350 nan 8.280 nan 0.000 0.529 271 L N -0.142 121.119 121.223 0.063 0.000 2.141 271 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 271 L C 2.270 179.114 176.870 -0.043 0.000 1.094 271 L CA 1.830 56.665 54.840 -0.008 0.000 0.763 271 L CB -0.923 41.154 42.059 0.030 0.000 0.908 271 L HN 0.098 nan 8.230 nan 0.000 0.437 272 A N -0.591 122.212 122.820 -0.028 0.000 1.968 272 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 272 A C 2.251 179.805 177.584 -0.049 0.000 1.169 272 A CA 1.098 53.114 52.037 -0.034 0.000 0.638 272 A CB -0.878 18.103 19.000 -0.031 0.000 0.812 272 A HN 0.485 nan 8.150 nan 0.000 0.446 273 A N -1.332 121.458 122.820 -0.049 0.000 2.235 273 A HA 0.393 4.713 4.320 -0.000 0.000 0.208 273 A C 1.834 179.356 177.584 -0.104 0.000 1.172 273 A CA 1.141 53.149 52.037 -0.049 0.000 0.786 273 A CB -1.176 17.820 19.000 -0.006 0.000 0.804 273 A HN 1.777 nan 8.150 nan 0.000 0.479 274 G N -0.797 107.886 108.800 -0.196 0.000 2.180 274 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 274 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 274 G C 0.309 174.862 174.900 -0.579 0.000 0.989 274 G CA 0.596 45.423 45.100 -0.456 0.000 0.692 274 G HN 0.666 nan 8.290 nan 0.000 0.526 275 Q N -0.059 119.562 119.800 -0.297 0.000 3.151 275 Q HA 0.236 4.576 4.340 -0.000 0.000 0.277 275 Q C 1.280 177.122 176.000 -0.263 0.000 1.343 275 Q CA -0.151 55.522 55.803 -0.216 0.000 0.925 275 Q CB -0.254 28.436 28.738 -0.080 0.000 1.771 275 Q HN 0.793 nan 8.270 nan 0.000 0.514 276 H N -0.155 118.816 119.070 -0.164 0.000 2.492 276 H HA -0.157 4.398 4.556 -0.000 0.000 0.296 276 H C 1.120 176.151 175.328 -0.495 0.000 1.095 276 H CA 0.889 56.776 56.048 -0.270 0.000 1.281 276 H CB 0.399 30.006 29.762 -0.258 0.000 1.374 276 H HN 0.396 nan 8.280 nan 0.000 0.545 277 D N -0.006 120.200 120.400 -0.324 0.000 2.269 277 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 277 D C 1.054 177.269 176.300 -0.142 0.000 0.963 277 D CA 0.714 54.491 54.000 -0.372 0.000 0.864 277 D CB 0.252 40.943 40.800 -0.182 0.000 0.936 277 D HN 0.393 nan 8.370 nan 0.000 0.505 278 L N 0.460 121.551 121.223 -0.220 0.000 2.872 278 L HA 0.201 4.541 4.340 -0.000 0.000 0.245 278 L C -0.385 176.430 176.870 -0.093 0.000 1.211 278 L CA -0.150 54.539 54.840 -0.252 0.000 1.013 278 L CB 1.176 42.768 42.059 -0.779 0.000 1.326 278 L HN -0.297 nan 8.230 nan 0.000 0.525 279 V N 1.562 121.482 119.914 0.010 0.000 2.384 279 V HA 0.373 4.493 4.120 -0.000 0.000 0.287 279 V C -2.108 174.082 176.094 0.161 0.000 1.020 279 V CA -1.687 60.658 62.300 0.076 0.000 0.850 279 V CB 1.712 33.556 31.823 0.035 0.000 0.987 279 V HN 0.012 nan 8.190 nan 0.000 0.436 280 P HA 0.239 nan 4.420 nan 0.000 0.275 280 P C 0.191 177.486 177.300 -0.009 0.000 1.227 280 P CA -0.051 63.106 63.100 0.096 0.000 0.781 280 P CB 0.958 32.735 31.700 0.129 0.000 0.906 281 H N 1.141 120.137 119.070 -0.123 0.000 2.319 281 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 281 H C 0.181 175.169 175.328 -0.567 0.000 1.092 281 H CA 2.205 57.995 56.048 -0.431 0.000 1.302 281 H CB -0.370 29.027 29.762 -0.608 0.000 1.373 281 H HN 0.449 nan 8.280 nan 0.000 0.497 282 Y N -1.867 118.548 120.300 0.191 0.000 2.609 282 Y HA 0.343 4.893 4.550 -0.000 0.000 0.342 282 Y C -0.975 175.045 175.900 0.200 0.000 1.058 282 Y CA -1.860 56.319 58.100 0.131 0.000 1.055 282 Y CB 1.365 39.856 38.460 0.052 0.000 1.292 282 Y HN 0.013 nan 8.280 nan 0.000 0.476 283 Y N -0.417 120.025 120.300 0.237 0.000 2.524 283 Y HA 0.845 5.395 4.550 -0.000 0.000 0.347 283 Y C -1.528 174.438 175.900 0.109 0.000 1.005 283 Y CA -1.730 56.456 58.100 0.143 0.000 1.025 283 Y CB 1.109 39.633 38.460 0.107 0.000 1.275 283 Y HN 0.456 nan 8.280 nan 0.000 0.460 284 V N 0.152 120.187 119.914 0.201 0.000 2.864 284 V HA 0.526 4.646 4.120 -0.000 0.000 0.314 284 V C 0.482 176.698 176.094 0.203 0.000 1.073 284 V CA -0.823 61.541 62.300 0.107 0.000 0.956 284 V CB 1.980 33.847 31.823 0.073 0.000 1.023 284 V HN 1.040 nan 8.190 nan 0.000 0.435 285 E N 1.303 121.598 120.200 0.159 0.000 2.072 285 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 285 E C 0.836 177.508 176.600 0.120 0.000 0.985 285 E CA 1.594 58.087 56.400 0.155 0.000 0.801 285 E CB 0.265 30.037 29.700 0.119 0.000 0.750 285 E HN 0.955 nan 8.360 nan 0.000 0.452 286 S N -1.045 114.715 115.700 0.101 0.000 2.579 286 S HA 0.201 4.671 4.470 -0.000 0.000 0.272 286 S C 0.620 175.277 174.600 0.096 0.000 1.141 286 S CA -0.839 57.418 58.200 0.095 0.000 0.843 286 S CB 1.011 64.260 63.200 0.081 0.000 1.122 286 S HN 0.262 nan 8.310 nan 0.000 0.468 287 I N -0.495 120.141 120.570 0.110 0.000 3.083 287 I HA 0.206 4.376 4.170 -0.000 0.000 0.273 287 I C 1.853 178.033 176.117 0.105 0.000 1.297 287 I CA 1.009 62.389 61.300 0.133 0.000 1.452 287 I CB -0.585 37.532 38.000 0.195 0.000 1.078 287 I HN 0.660 nan 8.210 nan 0.000 0.484 288 A N 1.256 124.124 122.820 0.079 0.000 2.121 288 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 288 A C 1.762 179.374 177.584 0.047 0.000 1.154 288 A CA 1.447 53.519 52.037 0.059 0.000 0.679 288 A CB -0.519 18.509 19.000 0.047 0.000 0.795 288 A HN 0.482 nan 8.150 nan 0.000 0.458 289 D N -0.107 120.322 120.400 0.048 0.000 2.348 289 D HA -0.021 4.619 4.640 -0.000 0.000 0.216 289 D C 1.627 177.936 176.300 0.015 0.000 0.970 289 D CA 0.674 54.690 54.000 0.027 0.000 0.889 289 D CB -0.007 40.806 40.800 0.022 0.000 0.912 289 D HN 0.506 nan 8.370 nan 0.000 0.524 290 L N 0.213 121.457 121.223 0.035 0.000 2.307 290 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 290 L C 2.343 179.228 176.870 0.025 0.000 1.099 290 L CA 0.608 55.462 54.840 0.024 0.000 0.816 290 L CB -0.501 41.592 42.059 0.057 0.000 0.952 290 L HN -0.100 nan 8.230 nan 0.000 0.455 291 T N -0.403 114.175 114.554 0.039 0.000 2.685 291 T HA -0.308 4.041 4.350 -0.000 0.000 0.268 291 T C 1.718 176.426 174.700 0.014 0.000 1.034 291 T CA 1.842 63.962 62.100 0.032 0.000 1.149 291 T CB -0.284 68.603 68.868 0.032 0.000 0.860 291 T HN 0.419 nan 8.240 nan 0.000 0.449 292 E N 0.983 121.186 120.200 0.005 0.000 2.187 292 E HA -0.172 4.178 4.350 -0.000 0.000 0.199 292 E C 2.200 178.792 176.600 -0.013 0.000 1.004 292 E CA 1.352 57.749 56.400 -0.005 0.000 0.813 292 E CB -0.510 29.184 29.700 -0.010 0.000 0.736 292 E HN 0.584 nan 8.360 nan 0.000 0.468 293 G N 0.130 108.919 108.800 -0.019 0.000 2.920 293 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.208 293 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.208 293 G C 1.325 176.213 174.900 -0.020 0.000 1.159 293 G CA -0.143 44.940 45.100 -0.030 0.000 0.784 293 G HN 0.187 nan 8.290 nan 0.000 0.535 294 L N 0.157 121.376 121.223 -0.007 0.000 2.463 294 L HA 0.171 4.511 4.340 -0.000 0.000 0.219 294 L C 1.238 178.107 176.870 -0.001 0.000 1.088 294 L CA -0.193 54.646 54.840 -0.000 0.000 0.849 294 L CB -0.130 41.936 42.059 0.013 0.000 1.012 294 L HN 0.364 nan 8.230 nan 0.000 0.468 295 E N 1.322 121.521 120.200 -0.002 0.000 2.975 295 E HA -0.149 4.201 4.350 -0.000 0.000 0.269 295 E C -0.585 176.015 176.600 -0.001 0.000 0.905 295 E CA 0.021 56.421 56.400 -0.001 0.000 0.967 295 E CB 0.019 29.717 29.700 -0.003 0.000 0.925 295 E HN 0.174 nan 8.360 nan 0.000 0.507 296 D N 0.000 120.401 120.400 0.001 0.000 6.856 296 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 296 D CA 0.000 54.001 54.000 0.001 0.000 0.868 296 D CB 0.000 40.801 40.800 0.002 0.000 0.688 296 D HN 0.000 nan 8.370 nan 0.000 0.683