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 2wdu_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKQHFKLWYF QFRGRAEPIR LLLTCAGVKF EDYQFTMDQW PTIKPTLPGG DATA SEQUENCE RVPLLDVTGP DGKLRRYQES MAIARLLARQ FKMMGETDEE YYLIERIIGE DATA SEQUENCE CEDLYREVYT IFRTPQGEKE AKIKEFKENN GPTLLKLVSE SLESSGGKHV DATA SEQUENCE AGNRITLGDL FLFTTLTHVM ETVPGFLEQK FPKLHEFHKS LPTSCSRLSE DATA SEQUENCE YLKKRAKTPF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.314 176.300 0.023 0.000 2.045 2 D CA 0.000 54.008 54.000 0.013 0.000 0.868 2 D CB 0.000 40.806 40.800 0.010 0.000 0.688 3 K N -0.164 120.255 120.400 0.032 0.000 2.412 3 K HA 0.367 4.685 4.320 -0.004 0.000 0.267 3 K C -0.955 175.676 176.600 0.052 0.000 0.923 3 K CA -0.591 55.723 56.287 0.044 0.000 0.747 3 K CB 1.192 33.726 32.500 0.057 0.000 1.450 3 K HN 0.029 nan 8.250 nan 0.000 0.346 4 Q N 0.312 120.150 119.800 0.063 0.000 2.417 4 Q HA 0.163 4.500 4.340 -0.004 0.000 0.241 4 Q C -1.374 174.692 176.000 0.110 0.000 1.008 4 Q CA 0.243 56.067 55.803 0.034 0.000 0.901 4 Q CB 0.547 29.302 28.738 0.028 0.000 1.259 4 Q HN 0.486 nan 8.270 nan 0.000 0.489 5 H N 0.841 119.836 119.070 -0.124 0.000 3.038 5 H HA 0.423 4.981 4.556 0.003 0.000 0.362 5 H C -1.959 173.270 175.328 -0.164 0.000 1.167 5 H CA -0.588 55.450 56.048 -0.015 0.000 1.197 5 H CB 0.764 30.541 29.762 0.025 0.000 1.840 5 H HN 0.511 nan 8.280 nan 0.000 0.540 6 F N 3.091 122.848 119.950 -0.322 0.000 2.467 6 F HA 0.404 4.935 4.527 0.007 0.000 0.336 6 F C -0.167 175.547 175.800 -0.143 0.000 1.123 6 F CA -0.711 57.238 58.000 -0.085 0.000 0.964 6 F CB 1.839 40.861 39.000 0.037 0.000 1.136 6 F HN 0.309 nan 8.300 nan 0.000 0.447 7 K N 4.343 124.901 120.400 0.263 0.000 2.502 7 K HA 0.567 4.884 4.320 -0.004 0.000 0.254 7 K C -1.850 174.984 176.600 0.391 0.000 0.947 7 K CA -0.830 55.623 56.287 0.277 0.000 0.834 7 K CB 1.475 34.128 32.500 0.256 0.000 1.112 7 K HN 0.641 nan 8.250 nan 0.000 0.427 8 L N 5.300 126.754 121.223 0.385 0.000 2.275 8 L HA 0.517 4.854 4.340 -0.004 0.000 0.288 8 L C -1.651 175.475 176.870 0.426 0.000 1.046 8 L CA -0.048 55.049 54.840 0.428 0.000 0.805 8 L CB 0.409 42.684 42.059 0.360 0.000 1.193 8 L HN 0.552 nan 8.230 nan 0.000 0.426 9 W N 5.748 127.269 121.300 0.368 0.000 2.429 9 W HA 0.576 5.226 4.660 -0.017 0.000 0.314 9 W C -0.712 176.007 176.519 0.333 0.000 1.062 9 W CA -0.232 57.375 57.345 0.437 0.000 1.211 9 W CB 0.739 30.519 29.460 0.532 0.000 1.305 9 W HN 0.376 nan 8.180 nan 0.000 0.476 10 Y N 1.168 121.464 120.300 -0.007 0.000 2.725 10 Y HA 0.468 5.014 4.550 -0.006 0.000 0.333 10 Y C -0.591 174.550 175.900 -1.265 0.000 1.242 10 Y CA -2.525 55.351 58.100 -0.374 0.000 1.059 10 Y CB 0.819 39.254 38.460 -0.040 0.000 1.306 10 Y HN 0.241 nan 8.280 nan 0.000 0.454 11 F N 1.249 120.379 119.950 -1.368 0.000 2.456 11 F HA 0.185 4.712 4.527 -0.000 0.000 0.306 11 F C 0.883 176.510 175.800 -0.288 0.000 1.278 11 F CA 0.233 57.688 58.000 -0.909 0.000 1.264 11 F CB 0.327 38.983 39.000 -0.573 0.000 1.253 11 F HN 0.292 nan 8.300 nan 0.000 0.554 12 Q N 0.864 120.746 119.800 0.136 0.000 3.254 12 Q HA 0.268 4.606 4.340 -0.004 0.000 0.315 12 Q C -1.497 174.418 176.000 -0.141 0.000 1.405 12 Q CA 0.135 55.937 55.803 -0.001 0.000 0.966 12 Q CB -0.168 28.518 28.738 -0.087 0.000 1.706 12 Q HN 0.361 nan 8.270 nan 0.000 0.525 13 F N -2.187 117.869 119.950 0.178 0.000 2.662 13 F HA 0.364 4.888 4.527 -0.005 0.000 0.312 13 F C 0.907 176.911 175.800 0.340 0.000 1.113 13 F CA -0.990 57.158 58.000 0.247 0.000 0.951 13 F CB 1.485 40.651 39.000 0.276 0.000 1.344 13 F HN -0.038 nan 8.300 nan 0.000 0.462 14 R N 0.854 121.624 120.500 0.450 0.000 2.052 14 R HA 0.231 4.569 4.340 -0.004 0.000 0.224 14 R C 1.522 178.041 176.300 0.364 0.000 1.165 14 R CA 0.945 57.235 56.100 0.316 0.000 0.939 14 R CB -0.758 29.642 30.300 0.167 0.000 0.834 14 R HN 0.944 nan 8.270 nan 0.000 0.435 15 G N 1.353 110.448 108.800 0.490 0.000 2.684 15 G HA2 -0.385 3.573 3.960 -0.004 0.000 0.332 15 G HA3 -0.385 3.573 3.960 -0.004 0.000 0.332 15 G C 0.669 175.735 174.900 0.277 0.000 1.306 15 G CA 0.887 46.323 45.100 0.560 0.000 1.002 15 G HN 0.277 nan 8.290 nan 0.000 0.545 16 R N 0.717 121.260 120.500 0.071 0.000 2.193 16 R HA 0.248 4.586 4.340 -0.004 0.000 0.213 16 R C 2.858 178.969 176.300 -0.314 0.000 1.055 16 R CA 1.685 57.690 56.100 -0.158 0.000 0.995 16 R CB -1.166 29.077 30.300 -0.095 0.000 0.893 16 R HN 0.658 nan 8.270 nan 0.000 0.459 17 A N 0.861 123.280 122.820 -0.669 0.000 1.970 17 A HA -0.114 4.204 4.320 -0.004 0.000 0.216 17 A C 2.065 179.554 177.584 -0.160 0.000 1.170 17 A CA 1.083 52.815 52.037 -0.509 0.000 0.645 17 A CB -0.167 18.391 19.000 -0.738 0.000 0.816 17 A HN 0.159 nan 8.150 nan 0.000 0.447 18 E N 0.398 120.569 120.200 -0.048 0.000 2.085 18 E HA -0.127 4.221 4.350 -0.004 0.000 0.194 18 E C -0.771 175.857 176.600 0.047 0.000 0.994 18 E CA 1.954 58.392 56.400 0.063 0.000 0.801 18 E CB -0.947 28.830 29.700 0.128 0.000 0.743 18 E HN 0.443 nan 8.360 nan 0.000 0.453 19 P HA -0.128 nan 4.420 nan 0.000 0.218 19 P C 1.067 178.352 177.300 -0.026 0.000 1.148 19 P CA 1.206 64.359 63.100 0.089 0.000 0.822 19 P CB -0.002 31.824 31.700 0.210 0.000 0.784 20 I N -0.942 119.580 120.570 -0.079 0.000 2.202 20 I HA -0.212 3.956 4.170 -0.004 0.000 0.242 20 I C 2.521 178.472 176.117 -0.276 0.000 1.091 20 I CA 1.382 62.586 61.300 -0.160 0.000 1.368 20 I CB -0.395 37.516 38.000 -0.148 0.000 1.058 20 I HN -0.148 nan 8.210 nan 0.000 0.410 21 R N 0.691 121.058 120.500 -0.221 0.000 2.073 21 R HA -0.128 4.210 4.340 -0.004 0.000 0.234 21 R C 2.305 178.399 176.300 -0.344 0.000 1.134 21 R CA 1.284 57.228 56.100 -0.260 0.000 0.952 21 R CB -0.468 29.878 30.300 0.078 0.000 0.850 21 R HN 0.339 nan 8.270 nan 0.000 0.433 22 L N 0.434 121.507 121.223 -0.249 0.000 2.046 22 L HA -0.187 4.150 4.340 -0.004 0.000 0.208 22 L C 2.453 179.184 176.870 -0.232 0.000 1.077 22 L CA 0.778 55.454 54.840 -0.273 0.000 0.747 22 L CB -0.563 41.417 42.059 -0.132 0.000 0.896 22 L HN 0.183 nan 8.230 nan 0.000 0.432 23 L N 0.145 121.265 121.223 -0.171 0.000 2.012 23 L HA -0.217 4.120 4.340 -0.004 0.000 0.210 23 L C 2.412 179.172 176.870 -0.183 0.000 1.073 23 L CA 1.769 56.543 54.840 -0.110 0.000 0.748 23 L CB -0.430 41.602 42.059 -0.045 0.000 0.891 23 L HN 0.086 nan 8.230 nan 0.000 0.431 24 L N -1.578 119.454 121.223 -0.317 0.000 2.093 24 L HA -0.205 4.132 4.340 -0.004 0.000 0.208 24 L C 2.321 178.992 176.870 -0.332 0.000 1.085 24 L CA 1.628 56.200 54.840 -0.446 0.000 0.755 24 L CB -0.892 40.666 42.059 -0.834 0.000 0.904 24 L HN 0.282 nan 8.230 nan 0.000 0.435 25 T N -1.257 113.139 114.554 -0.264 0.000 2.674 25 T HA -0.214 4.133 4.350 -0.004 0.000 0.265 25 T C 1.972 176.544 174.700 -0.213 0.000 1.039 25 T CA 1.665 63.641 62.100 -0.205 0.000 1.150 25 T CB -0.426 68.223 68.868 -0.366 0.000 0.864 25 T HN 0.389 nan 8.240 nan 0.000 0.427 26 C N 1.595 120.758 119.300 -0.227 0.000 2.432 26 C HA 0.201 4.659 4.460 -0.004 0.000 0.280 26 C C 3.082 177.941 174.990 -0.218 0.000 1.353 26 C CA 0.162 59.065 59.018 -0.191 0.000 1.766 26 C CB -1.373 26.272 27.740 -0.158 0.000 1.924 26 C HN 0.644 nan 8.230 nan 0.000 0.509 27 A N -0.380 122.244 122.820 -0.327 0.000 2.206 27 A HA 0.382 4.700 4.320 -0.004 0.000 0.211 27 A C 1.806 179.133 177.584 -0.427 0.000 1.158 27 A CA 1.248 52.984 52.037 -0.500 0.000 0.761 27 A CB -0.794 17.527 19.000 -1.131 0.000 0.801 27 A HN 1.234 nan 8.150 nan 0.000 0.473 28 G N -1.358 107.263 108.800 -0.298 0.000 2.176 28 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.252 28 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.252 28 G C 0.012 174.794 174.900 -0.196 0.000 1.024 28 G CA 0.232 45.212 45.100 -0.200 0.000 0.755 28 G HN 0.827 nan 8.290 nan 0.000 0.507 29 V N 0.834 120.588 119.914 -0.266 0.000 2.350 29 V HA 0.379 4.497 4.120 -0.004 0.000 0.276 29 V C 0.906 176.984 176.094 -0.027 0.000 1.028 29 V CA -0.743 61.423 62.300 -0.224 0.000 0.860 29 V CB 1.586 33.113 31.823 -0.495 0.000 0.990 29 V HN 0.436 nan 8.190 nan 0.000 0.453 30 K N 5.248 125.675 120.400 0.045 0.000 2.382 30 K HA 0.409 4.727 4.320 -0.004 0.000 0.275 30 K C -0.768 175.965 176.600 0.221 0.000 1.009 30 K CA -0.034 56.313 56.287 0.100 0.000 0.970 30 K CB 0.456 32.994 32.500 0.064 0.000 0.934 30 K HN 0.635 nan 8.250 nan 0.000 0.479 31 F N -0.188 119.742 119.950 -0.034 0.000 2.668 31 F HA 0.303 4.826 4.527 -0.007 0.000 0.309 31 F C -1.097 174.698 175.800 -0.008 0.000 1.117 31 F CA -1.214 56.768 58.000 -0.029 0.000 0.951 31 F CB 1.149 40.129 39.000 -0.033 0.000 1.323 31 F HN 0.461 nan 8.300 nan 0.000 0.451 32 E N 1.738 121.946 120.200 0.013 0.000 2.105 32 E HA 0.089 4.437 4.350 -0.004 0.000 0.285 32 E C -1.307 175.349 176.600 0.093 0.000 1.055 32 E CA -0.377 56.022 56.400 -0.002 0.000 0.843 32 E CB 0.569 30.340 29.700 0.120 0.000 1.067 32 E HN 0.643 nan 8.360 nan 0.000 0.398 33 D N 4.769 125.130 120.400 -0.066 0.000 2.524 33 D HA 0.004 4.642 4.640 -0.004 0.000 0.222 33 D C -1.410 174.981 176.300 0.151 0.000 1.142 33 D CA -0.395 53.669 54.000 0.107 0.000 0.973 33 D CB -0.247 40.528 40.800 -0.043 0.000 1.025 33 D HN 0.367 nan 8.370 nan 0.000 0.519 34 Y N 2.865 123.169 120.300 0.007 0.000 2.452 34 Y HA 0.267 4.819 4.550 0.003 0.000 0.348 34 Y C -0.472 175.428 175.900 0.000 0.000 0.985 34 Y CA -0.386 57.682 58.100 -0.053 0.000 1.214 34 Y CB 0.339 38.641 38.460 -0.263 0.000 1.136 34 Y HN 0.258 nan 8.280 nan 0.000 0.523 35 Q N 8.115 127.738 119.800 -0.295 0.000 2.381 35 Q HA 0.295 4.633 4.340 -0.004 0.000 0.263 35 Q C -1.215 174.494 176.000 -0.485 0.000 1.030 35 Q CA -0.741 54.816 55.803 -0.409 0.000 0.772 35 Q CB 1.137 29.794 28.738 -0.136 0.000 1.232 35 Q HN 0.630 nan 8.270 nan 0.000 0.476 36 F N -0.828 118.849 119.950 -0.456 0.000 2.403 36 F HA 0.639 5.163 4.527 -0.005 0.000 0.326 36 F C 0.775 176.548 175.800 -0.045 0.000 1.081 36 F CA -1.195 56.622 58.000 -0.306 0.000 1.041 36 F CB 0.235 39.039 39.000 -0.327 0.000 1.234 36 F HN 0.244 nan 8.300 nan 0.000 0.503 37 T N -0.723 114.026 114.554 0.324 0.000 2.828 37 T HA 0.162 4.510 4.350 -0.004 0.000 0.290 37 T C 1.132 176.117 174.700 0.476 0.000 1.019 37 T CA -0.816 61.473 62.100 0.314 0.000 1.031 37 T CB 0.776 69.779 68.868 0.225 0.000 1.001 37 T HN 0.666 nan 8.240 nan 0.000 0.531 38 M N 0.863 120.732 119.600 0.447 0.000 2.149 38 M HA -0.099 4.379 4.480 -0.004 0.000 0.261 38 M C 1.567 178.108 176.300 0.402 0.000 1.064 38 M CA 1.549 57.139 55.300 0.484 0.000 1.102 38 M CB -1.416 31.387 32.600 0.338 0.000 1.369 38 M HN 0.683 nan 8.290 nan 0.000 0.408 39 D N -0.143 120.429 120.400 0.285 0.000 2.178 39 D HA -0.128 4.510 4.640 -0.004 0.000 0.202 39 D C 2.085 178.506 176.300 0.202 0.000 0.974 39 D CA 0.993 55.120 54.000 0.211 0.000 0.841 39 D CB -0.178 40.715 40.800 0.155 0.000 0.953 39 D HN 0.496 nan 8.370 nan 0.000 0.478 40 Q N -0.637 119.306 119.800 0.240 0.000 2.245 40 Q HA -0.059 4.278 4.340 -0.004 0.000 0.201 40 Q C 1.975 178.056 176.000 0.135 0.000 0.955 40 Q CA 0.313 56.225 55.803 0.181 0.000 0.870 40 Q CB 0.008 28.874 28.738 0.213 0.000 0.945 40 Q HN 0.458 nan 8.270 nan 0.000 0.461 41 W N 2.346 123.648 121.300 0.004 0.000 2.321 41 W HA -0.135 4.521 4.660 -0.006 0.000 0.306 41 W C -1.241 175.233 176.519 -0.075 0.000 1.217 41 W CA 1.050 58.313 57.345 -0.137 0.000 1.257 41 W CB -0.877 28.667 29.460 0.140 0.000 1.145 41 W HN 0.112 nan 8.180 nan 0.000 0.509 42 P HA -0.167 nan 4.420 nan 0.000 0.219 42 P C 1.508 178.623 177.300 -0.309 0.000 1.146 42 P CA 3.123 66.051 63.100 -0.286 0.000 0.808 42 P CB -0.439 31.220 31.700 -0.070 0.000 0.779 43 T N -5.194 109.232 114.554 -0.213 0.000 3.060 43 T HA 0.192 4.540 4.350 -0.004 0.000 0.249 43 T C 1.603 176.180 174.700 -0.204 0.000 1.079 43 T CA 0.128 62.126 62.100 -0.170 0.000 1.013 43 T CB -0.725 68.100 68.868 -0.072 0.000 0.975 43 T HN 0.018 nan 8.240 nan 0.000 0.518 44 I N 0.748 121.131 120.570 -0.310 0.000 2.494 44 I HA 0.113 4.281 4.170 -0.004 0.000 0.250 44 I C 2.663 178.465 176.117 -0.524 0.000 1.112 44 I CA 0.538 61.656 61.300 -0.302 0.000 1.438 44 I CB -0.210 37.631 38.000 -0.266 0.000 1.111 44 I HN 0.143 nan 8.210 nan 0.000 0.431 45 K N 1.677 121.438 120.400 -1.064 0.000 2.052 45 K HA -0.212 4.106 4.320 -0.004 0.000 0.215 45 K C -0.821 175.483 176.600 -0.494 0.000 1.053 45 K CA 2.174 57.767 56.287 -1.158 0.000 0.934 45 K CB -0.922 30.705 32.500 -1.455 0.000 0.717 45 K HN 0.188 nan 8.250 nan 0.000 0.450 46 P HA -0.055 nan 4.420 nan 0.000 0.234 46 P C 0.571 177.769 177.300 -0.170 0.000 1.167 46 P CA 1.243 64.213 63.100 -0.217 0.000 0.763 46 P CB 0.106 31.701 31.700 -0.175 0.000 0.835 47 T N -4.432 110.005 114.554 -0.194 0.000 3.044 47 T HA 0.184 4.531 4.350 -0.004 0.000 0.250 47 T C 0.537 175.128 174.700 -0.182 0.000 1.081 47 T CA 0.041 62.046 62.100 -0.157 0.000 1.040 47 T CB -0.433 68.354 68.868 -0.134 0.000 0.962 47 T HN -0.063 nan 8.240 nan 0.000 0.506 48 L N 2.628 123.731 121.223 -0.200 0.000 2.322 48 L HA 0.509 4.847 4.340 -0.004 0.000 0.279 48 L C -2.315 174.494 176.870 -0.101 0.000 1.036 48 L CA -2.801 51.924 54.840 -0.192 0.000 0.807 48 L CB 1.089 43.041 42.059 -0.177 0.000 1.226 48 L HN -0.061 nan 8.230 nan 0.000 0.433 49 P HA 0.058 nan 4.420 nan 0.000 0.266 49 P C 0.767 178.065 177.300 -0.004 0.000 1.215 49 P CA 0.550 63.622 63.100 -0.047 0.000 0.763 49 P CB 1.027 32.696 31.700 -0.052 0.000 0.806 50 G N 3.379 112.183 108.800 0.008 0.000 2.234 50 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.260 50 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.260 50 G C 0.861 175.807 174.900 0.077 0.000 0.987 50 G CA 0.406 45.531 45.100 0.041 0.000 0.625 50 G HN 1.047 nan 8.290 nan 0.000 0.532 51 G N -0.834 108.010 108.800 0.074 0.000 2.179 51 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.257 51 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.257 51 G C 0.280 175.398 174.900 0.364 0.000 1.010 51 G CA 1.485 46.659 45.100 0.124 0.000 0.736 51 G HN 1.050 nan 8.290 nan 0.000 0.513 52 R N -1.205 119.500 120.500 0.342 0.000 2.837 52 R HA 0.723 5.061 4.340 -0.004 0.000 0.271 52 R C -0.041 176.454 176.300 0.325 0.000 0.993 52 R CA -0.234 56.094 56.100 0.380 0.000 0.931 52 R CB 2.368 32.816 30.300 0.247 0.000 1.206 52 R HN 0.593 nan 8.270 nan 0.000 0.474 53 V N -1.283 118.799 119.914 0.279 0.000 3.046 53 V HA 0.643 4.761 4.120 -0.004 0.000 0.316 53 V C -2.546 173.810 176.094 0.436 0.000 1.104 53 V CA -2.610 59.895 62.300 0.341 0.000 1.006 53 V CB 1.616 33.625 31.823 0.311 0.000 1.058 53 V HN 0.563 nan 8.190 nan 0.000 0.440 54 P HA 0.538 nan 4.420 nan 0.000 0.272 54 P C -1.145 176.324 177.300 0.281 0.000 1.223 54 P CA -0.192 63.118 63.100 0.350 0.000 0.784 54 P CB 0.694 32.456 31.700 0.103 0.000 0.923 55 L N 2.488 123.917 121.223 0.343 0.000 2.408 55 L HA 0.575 4.913 4.340 -0.004 0.000 0.268 55 L C -1.583 175.531 176.870 0.406 0.000 0.986 55 L CA -0.794 54.206 54.840 0.268 0.000 0.820 55 L CB 1.926 44.032 42.059 0.077 0.000 1.303 55 L HN 0.146 nan 8.230 nan 0.000 0.411 56 L N 4.118 125.554 121.223 0.355 0.000 2.298 56 L HA 0.576 4.914 4.340 -0.004 0.000 0.284 56 L C -1.268 175.858 176.870 0.428 0.000 1.013 56 L CA -0.030 55.057 54.840 0.413 0.000 0.824 56 L CB 1.198 43.451 42.059 0.323 0.000 1.221 56 L HN 0.511 nan 8.230 nan 0.000 0.418 57 D N 4.679 125.350 120.400 0.451 0.000 2.317 57 D HA 0.342 4.980 4.640 -0.004 0.000 0.234 57 D C -0.679 175.773 176.300 0.254 0.000 1.112 57 D CA 0.075 54.282 54.000 0.344 0.000 0.840 57 D CB 1.976 43.027 40.800 0.419 0.000 1.078 57 D HN 0.223 nan 8.370 nan 0.000 0.486 58 V N 2.856 122.879 119.914 0.182 0.000 2.347 58 V HA 0.252 4.370 4.120 -0.004 0.000 0.280 58 V C 0.479 176.551 176.094 -0.037 0.000 1.021 58 V CA -0.579 61.699 62.300 -0.037 0.000 0.847 58 V CB 1.610 33.456 31.823 0.038 0.000 0.990 58 V HN 0.429 nan 8.190 nan 0.000 0.444 59 T N 4.727 119.232 114.554 -0.082 0.000 2.728 59 T HA 0.454 4.802 4.350 -0.004 0.000 0.296 59 T C 0.755 175.411 174.700 -0.073 0.000 0.940 59 T CA -0.030 62.054 62.100 -0.026 0.000 1.013 59 T CB 1.051 69.943 68.868 0.041 0.000 0.912 59 T HN 0.889 nan 8.240 nan 0.000 0.484 60 G N 3.779 112.557 108.800 -0.037 0.000 2.651 60 G HA2 0.298 4.256 3.960 -0.004 0.000 0.260 60 G HA3 0.298 4.256 3.960 -0.004 0.000 0.260 60 G C -1.447 173.447 174.900 -0.009 0.000 1.216 60 G CA -1.414 43.669 45.100 -0.028 0.000 0.913 60 G HN 0.362 nan 8.290 nan 0.000 0.535 61 P HA -0.075 nan 4.420 nan 0.000 0.219 61 P C 1.087 178.396 177.300 0.015 0.000 1.146 61 P CA 1.446 64.558 63.100 0.020 0.000 0.808 61 P CB 0.137 31.854 31.700 0.029 0.000 0.779 62 D N -1.891 118.516 120.400 0.012 0.000 2.336 62 D HA 0.073 4.711 4.640 -0.004 0.000 0.229 62 D C 1.461 177.764 176.300 0.006 0.000 1.061 62 D CA 0.530 54.536 54.000 0.009 0.000 0.875 62 D CB -1.060 39.745 40.800 0.009 0.000 0.904 62 D HN 0.215 nan 8.370 nan 0.000 0.525 63 G N -0.015 108.788 108.800 0.005 0.000 2.184 63 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.264 63 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.264 63 G C 0.279 175.180 174.900 0.002 0.000 0.975 63 G CA 0.311 45.414 45.100 0.004 0.000 0.642 63 G HN 0.385 nan 8.290 nan 0.000 0.536 64 K N -0.139 120.262 120.400 0.001 0.000 2.118 64 K HA 0.611 4.929 4.320 -0.004 0.000 0.267 64 K C -0.075 176.524 176.600 -0.002 0.000 0.991 64 K CA -0.920 55.365 56.287 -0.002 0.000 0.916 64 K CB 2.071 34.568 32.500 -0.005 0.000 1.041 64 K HN 0.265 nan 8.250 nan 0.000 0.455 65 L N 2.529 123.750 121.223 -0.004 0.000 2.292 65 L HA 0.318 4.656 4.340 -0.004 0.000 0.284 65 L C -0.584 176.262 176.870 -0.040 0.000 1.065 65 L CA 0.156 54.996 54.840 -0.001 0.000 0.806 65 L CB 0.660 42.728 42.059 0.016 0.000 1.175 65 L HN 0.463 nan 8.230 nan 0.000 0.431 66 R N 4.930 125.393 120.500 -0.061 0.000 2.561 66 R HA 0.571 4.909 4.340 -0.004 0.000 0.297 66 R C -1.034 175.090 176.300 -0.293 0.000 0.969 66 R CA -0.733 55.230 56.100 -0.228 0.000 0.879 66 R CB 1.907 32.037 30.300 -0.283 0.000 1.178 66 R HN 0.580 nan 8.270 nan 0.000 0.445 67 R N 2.989 123.279 120.500 -0.350 0.000 2.343 67 R HA 0.320 4.658 4.340 -0.004 0.000 0.320 67 R C -1.050 175.069 176.300 -0.303 0.000 0.956 67 R CA -0.638 55.352 56.100 -0.184 0.000 0.836 67 R CB 1.253 31.490 30.300 -0.105 0.000 1.151 67 R HN 0.495 nan 8.270 nan 0.000 0.450 68 Y N 1.346 121.679 120.300 0.056 0.000 2.377 68 Y HA 0.263 4.812 4.550 -0.001 0.000 0.339 68 Y C 0.506 176.436 175.900 0.051 0.000 1.011 68 Y CA -0.689 57.437 58.100 0.045 0.000 1.093 68 Y CB 1.911 40.399 38.460 0.048 0.000 1.201 68 Y HN 0.362 nan 8.280 nan 0.000 0.455 69 Q N 0.653 120.560 119.800 0.179 0.000 2.240 69 Q HA 0.497 4.834 4.340 -0.004 0.000 0.260 69 Q C -1.131 174.933 176.000 0.107 0.000 1.018 69 Q CA -1.382 54.496 55.803 0.126 0.000 0.898 69 Q CB 1.705 30.492 28.738 0.082 0.000 1.301 69 Q HN 0.608 nan 8.270 nan 0.000 0.469 70 E N 0.028 120.277 120.200 0.080 0.000 7.319 70 E HA -0.180 4.167 4.350 -0.004 0.000 0.251 70 E C 0.105 176.707 176.600 0.005 0.000 0.944 70 E CA 0.662 57.085 56.400 0.039 0.000 1.530 70 E CB -0.817 28.898 29.700 0.026 0.000 0.918 70 E HN 0.711 nan 8.360 nan 0.000 0.271 71 S N 4.345 120.034 115.700 -0.018 0.000 2.359 71 S HA -0.265 4.202 4.470 -0.004 0.000 0.223 71 S C 1.698 176.236 174.600 -0.103 0.000 1.039 71 S CA 1.577 59.742 58.200 -0.059 0.000 1.042 71 S CB -0.140 63.003 63.200 -0.096 0.000 0.915 71 S HN 0.565 nan 8.310 nan 0.000 0.439 72 M N 1.287 120.800 119.600 -0.144 0.000 2.556 72 M HA 0.373 4.851 4.480 -0.004 0.000 0.245 72 M C 2.342 178.549 176.300 -0.155 0.000 1.128 72 M CA 0.655 55.829 55.300 -0.209 0.000 1.069 72 M CB -1.407 30.984 32.600 -0.348 0.000 1.469 72 M HN 0.583 nan 8.290 nan 0.000 0.494 73 A N 1.002 123.762 122.820 -0.099 0.000 1.854 73 A HA -0.062 4.255 4.320 -0.004 0.000 0.214 73 A C 2.178 179.706 177.584 -0.092 0.000 1.192 73 A CA 1.039 53.034 52.037 -0.070 0.000 0.611 73 A CB -0.612 18.375 19.000 -0.021 0.000 0.832 73 A HN 0.374 nan 8.150 nan 0.000 0.442 74 I N 0.102 120.626 120.570 -0.078 0.000 2.118 74 I HA -0.347 3.821 4.170 -0.004 0.000 0.241 74 I C 2.990 179.005 176.117 -0.171 0.000 1.070 74 I CA 1.330 62.557 61.300 -0.121 0.000 1.327 74 I CB -0.358 37.615 38.000 -0.046 0.000 1.034 74 I HN 0.362 nan 8.210 nan 0.000 0.405 75 A N 0.628 123.360 122.820 -0.147 0.000 1.908 75 A HA -0.217 4.101 4.320 -0.004 0.000 0.218 75 A C 2.400 179.883 177.584 -0.168 0.000 1.181 75 A CA 1.649 53.592 52.037 -0.156 0.000 0.627 75 A CB -0.585 18.329 19.000 -0.144 0.000 0.818 75 A HN 0.342 nan 8.150 nan 0.000 0.445 76 R N -1.303 119.105 120.500 -0.154 0.000 2.092 76 R HA -0.051 4.287 4.340 -0.004 0.000 0.231 76 R C 2.126 178.333 176.300 -0.155 0.000 1.119 76 R CA 1.232 57.257 56.100 -0.125 0.000 0.970 76 R CB -0.524 29.724 30.300 -0.086 0.000 0.864 76 R HN 0.491 nan 8.270 nan 0.000 0.440 77 L N 1.302 122.410 121.223 -0.192 0.000 1.989 77 L HA -0.163 4.175 4.340 -0.004 0.000 0.211 77 L C 1.947 178.609 176.870 -0.347 0.000 1.071 77 L CA 1.719 56.414 54.840 -0.242 0.000 0.749 77 L CB -0.486 41.395 42.059 -0.296 0.000 0.890 77 L HN 0.130 nan 8.230 nan 0.000 0.431 78 L N -0.649 120.319 121.223 -0.425 0.000 2.046 78 L HA -0.207 4.131 4.340 -0.004 0.000 0.208 78 L C 2.675 179.059 176.870 -0.810 0.000 1.077 78 L CA 1.291 55.687 54.840 -0.741 0.000 0.747 78 L CB -0.998 40.704 42.059 -0.595 0.000 0.896 78 L HN 0.412 nan 8.230 nan 0.000 0.432 79 A N 0.081 122.678 122.820 -0.372 0.000 1.902 79 A HA -0.244 4.074 4.320 -0.004 0.000 0.217 79 A C 2.432 179.923 177.584 -0.155 0.000 1.181 79 A CA 1.754 53.685 52.037 -0.177 0.000 0.623 79 A CB -0.590 18.363 19.000 -0.078 0.000 0.818 79 A HN 0.374 nan 8.150 nan 0.000 0.443 80 R N -0.312 120.084 120.500 -0.174 0.000 2.083 80 R HA -0.211 4.127 4.340 -0.004 0.000 0.237 80 R C 2.271 178.484 176.300 -0.146 0.000 1.137 80 R CA 2.011 58.034 56.100 -0.129 0.000 0.951 80 R CB -0.373 29.852 30.300 -0.125 0.000 0.851 80 R HN 0.673 nan 8.270 nan 0.000 0.434 81 Q N -0.661 118.977 119.800 -0.271 0.000 2.124 81 Q HA -0.134 4.204 4.340 -0.004 0.000 0.202 81 Q C 1.448 177.411 176.000 -0.062 0.000 0.977 81 Q CA 1.649 57.312 55.803 -0.233 0.000 0.850 81 Q CB 0.014 28.525 28.738 -0.379 0.000 0.901 81 Q HN 0.460 nan 8.270 nan 0.000 0.429 82 F N 0.450 120.369 119.950 -0.052 0.000 2.692 82 F HA 0.144 4.667 4.527 -0.006 0.000 0.303 82 F C 0.093 175.864 175.800 -0.049 0.000 1.114 82 F CA -0.526 57.439 58.000 -0.058 0.000 1.361 82 F CB 0.554 39.501 39.000 -0.088 0.000 1.063 82 F HN -0.162 nan 8.300 nan 0.000 0.550 83 K N 0.432 120.888 120.400 0.094 0.000 3.096 83 K HA -0.233 4.085 4.320 -0.004 0.000 0.266 83 K C -0.044 176.584 176.600 0.047 0.000 1.043 83 K CA 0.829 57.145 56.287 0.047 0.000 0.758 83 K CB -2.444 30.079 32.500 0.039 0.000 1.260 83 K HN 0.528 nan 8.250 nan 0.000 0.481 84 M N -0.890 118.742 119.600 0.055 0.000 2.596 84 M HA 0.223 4.701 4.480 -0.004 0.000 0.364 84 M C 0.672 176.994 176.300 0.038 0.000 1.158 84 M CA -0.208 55.122 55.300 0.049 0.000 0.940 84 M CB 0.335 32.981 32.600 0.077 0.000 1.388 84 M HN 0.055 nan 8.290 nan 0.000 0.522 85 M N 0.495 120.117 119.600 0.036 0.000 2.596 85 M HA 0.442 4.920 4.480 -0.004 0.000 0.364 85 M C 0.201 176.566 176.300 0.109 0.000 1.158 85 M CA -0.138 55.201 55.300 0.066 0.000 0.940 85 M CB 0.589 33.220 32.600 0.052 0.000 1.388 85 M HN 0.258 nan 8.290 nan 0.000 0.522 86 G N 0.511 109.355 108.800 0.073 0.000 2.719 86 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.686 86 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.686 86 G C -0.136 174.794 174.900 0.049 0.000 1.201 86 G CA -0.378 44.770 45.100 0.079 0.000 0.768 86 G HN 0.477 nan 8.290 nan 0.000 0.629 87 E N -0.611 119.613 120.200 0.039 0.000 2.473 87 E HA 0.199 4.547 4.350 -0.004 0.000 0.204 87 E C 1.310 177.922 176.600 0.020 0.000 0.994 87 E CA 0.849 57.259 56.400 0.018 0.000 0.945 87 E CB 0.720 30.426 29.700 0.011 0.000 0.990 87 E HN 0.893 nan 8.360 nan 0.000 0.493 88 T N -2.422 112.158 114.554 0.043 0.000 2.901 88 T HA 0.208 4.555 4.350 -0.004 0.000 0.293 88 T C 0.203 174.956 174.700 0.088 0.000 1.084 88 T CA -0.820 61.309 62.100 0.047 0.000 1.008 88 T CB 1.785 70.684 68.868 0.051 0.000 1.170 88 T HN -0.354 nan 8.240 nan 0.000 0.509 89 D N 0.220 120.669 120.400 0.082 0.000 2.144 89 D HA -0.067 4.571 4.640 -0.004 0.000 0.199 89 D C 1.788 178.219 176.300 0.219 0.000 0.984 89 D CA 1.376 55.465 54.000 0.149 0.000 0.834 89 D CB -0.093 40.766 40.800 0.098 0.000 0.955 89 D HN 0.812 nan 8.370 nan 0.000 0.465 90 E N 1.357 121.648 120.200 0.152 0.000 2.072 90 E HA -0.168 4.180 4.350 -0.004 0.000 0.191 90 E C 1.704 178.421 176.600 0.196 0.000 0.985 90 E CA 1.268 57.770 56.400 0.170 0.000 0.801 90 E CB -0.109 29.655 29.700 0.106 0.000 0.750 90 E HN 0.304 nan 8.360 nan 0.000 0.452 91 E N -0.936 119.355 120.200 0.151 0.000 2.077 91 E HA -0.203 4.145 4.350 -0.004 0.000 0.193 91 E C 1.881 178.567 176.600 0.144 0.000 0.989 91 E CA 1.120 57.594 56.400 0.123 0.000 0.800 91 E CB -0.381 29.375 29.700 0.094 0.000 0.746 91 E HN 0.369 nan 8.360 nan 0.000 0.452 92 Y N 0.749 121.077 120.300 0.047 0.000 2.128 92 Y HA -0.355 4.192 4.550 -0.004 0.000 0.284 92 Y C 2.213 178.135 175.900 0.036 0.000 1.154 92 Y CA 1.901 60.020 58.100 0.031 0.000 1.149 92 Y CB -0.733 37.749 38.460 0.037 0.000 0.976 92 Y HN 0.110 nan 8.280 nan 0.000 0.505 93 Y N 0.350 120.627 120.300 -0.038 0.000 2.114 93 Y HA -0.299 4.249 4.550 -0.004 0.000 0.282 93 Y C 2.159 177.988 175.900 -0.117 0.000 1.165 93 Y CA 2.195 60.212 58.100 -0.139 0.000 1.148 93 Y CB -0.791 37.652 38.460 -0.028 0.000 0.972 93 Y HN 0.205 nan 8.280 nan 0.000 0.504 94 L N -0.390 120.690 121.223 -0.238 0.000 2.042 94 L HA -0.254 4.084 4.340 -0.004 0.000 0.210 94 L C 2.501 179.205 176.870 -0.277 0.000 1.076 94 L CA 1.589 56.264 54.840 -0.275 0.000 0.749 94 L CB -0.582 41.457 42.059 -0.034 0.000 0.893 94 L HN 0.304 nan 8.230 nan 0.000 0.432 95 I N -0.667 119.786 120.570 -0.194 0.000 2.179 95 I HA -0.237 3.931 4.170 -0.004 0.000 0.242 95 I C 2.592 178.565 176.117 -0.240 0.000 1.088 95 I CA 1.088 62.296 61.300 -0.152 0.000 1.357 95 I CB -0.302 37.652 38.000 -0.076 0.000 1.051 95 I HN 0.256 nan 8.210 nan 0.000 0.409 96 E N 0.544 120.513 120.200 -0.384 0.000 2.106 96 E HA -0.226 4.121 4.350 -0.004 0.000 0.192 96 E C 2.142 178.536 176.600 -0.344 0.000 0.984 96 E CA 0.837 57.005 56.400 -0.387 0.000 0.806 96 E CB -0.309 29.089 29.700 -0.502 0.000 0.750 96 E HN 0.428 nan 8.360 nan 0.000 0.458 97 R N 0.560 120.755 120.500 -0.508 0.000 2.080 97 R HA -0.147 4.190 4.340 -0.004 0.000 0.236 97 R C 2.383 178.559 176.300 -0.205 0.000 1.137 97 R CA 1.287 57.139 56.100 -0.414 0.000 0.943 97 R CB -0.359 29.578 30.300 -0.605 0.000 0.846 97 R HN 0.069 nan 8.270 nan 0.000 0.431 98 I N 0.805 121.271 120.570 -0.173 0.000 2.286 98 I HA -0.217 3.950 4.170 -0.004 0.000 0.248 98 I C 1.987 178.121 176.117 0.028 0.000 1.115 98 I CA 1.252 62.510 61.300 -0.070 0.000 1.392 98 I CB -0.014 37.947 38.000 -0.065 0.000 1.065 98 I HN 0.259 nan 8.210 nan 0.000 0.418 99 I N -0.238 120.334 120.570 0.004 0.000 2.226 99 I HA -0.222 3.946 4.170 -0.004 0.000 0.245 99 I C 2.533 178.688 176.117 0.063 0.000 1.100 99 I CA 1.428 62.764 61.300 0.059 0.000 1.374 99 I CB -1.107 36.779 38.000 -0.191 0.000 1.057 99 I HN 0.319 nan 8.210 nan 0.000 0.413 100 G N 0.447 109.230 108.800 -0.027 0.000 2.446 100 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.217 100 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.217 100 G C 1.511 176.442 174.900 0.050 0.000 1.168 100 G CA 0.726 45.823 45.100 -0.004 0.000 0.771 100 G HN 0.412 nan 8.290 nan 0.000 0.551 101 E N -0.553 119.667 120.200 0.034 0.000 2.051 101 E HA -0.120 4.227 4.350 -0.004 0.000 0.192 101 E C 2.605 179.258 176.600 0.090 0.000 0.991 101 E CA 1.132 57.556 56.400 0.039 0.000 0.799 101 E CB -0.239 29.458 29.700 -0.004 0.000 0.748 101 E HN 0.425 nan 8.360 nan 0.000 0.449 102 C N 1.325 120.711 119.300 0.143 0.000 2.432 102 C HA -0.039 4.419 4.460 -0.004 0.000 0.280 102 C C 2.370 177.537 174.990 0.296 0.000 1.353 102 C CA 0.176 59.296 59.018 0.170 0.000 1.766 102 C CB -0.631 27.180 27.740 0.119 0.000 1.924 102 C HN 0.398 nan 8.230 nan 0.000 0.509 103 E N 1.241 121.671 120.200 0.383 0.000 2.110 103 E HA -0.171 4.177 4.350 -0.004 0.000 0.193 103 E C 1.552 178.305 176.600 0.256 0.000 0.988 103 E CA 1.287 57.887 56.400 0.333 0.000 0.804 103 E CB -0.420 29.386 29.700 0.176 0.000 0.745 103 E HN 0.634 nan 8.360 nan 0.000 0.458 104 D N 0.558 121.067 120.400 0.182 0.000 2.117 104 D HA -0.134 4.504 4.640 -0.004 0.000 0.197 104 D C 1.994 178.403 176.300 0.182 0.000 0.987 104 D CA 0.458 54.550 54.000 0.154 0.000 0.829 104 D CB -0.219 40.644 40.800 0.104 0.000 0.961 104 D HN 0.064 nan 8.370 nan 0.000 0.460 105 L N 0.114 121.445 121.223 0.180 0.000 2.017 105 L HA -0.165 4.173 4.340 -0.004 0.000 0.208 105 L C 2.218 179.201 176.870 0.187 0.000 1.073 105 L CA 1.434 56.390 54.840 0.193 0.000 0.745 105 L CB -1.202 40.941 42.059 0.139 0.000 0.894 105 L HN 0.107 nan 8.230 nan 0.000 0.432 106 Y N 0.073 120.425 120.300 0.087 0.000 2.128 106 Y HA -0.350 4.198 4.550 -0.003 0.000 0.284 106 Y C 2.854 178.837 175.900 0.139 0.000 1.154 106 Y CA 2.177 60.328 58.100 0.085 0.000 1.149 106 Y CB -0.102 38.404 38.460 0.077 0.000 0.976 106 Y HN 0.101 nan 8.280 nan 0.000 0.505 107 R N 0.963 121.648 120.500 0.308 0.000 2.081 107 R HA -0.135 4.203 4.340 -0.004 0.000 0.235 107 R C 2.122 178.496 176.300 0.122 0.000 1.131 107 R CA 1.904 58.140 56.100 0.227 0.000 0.960 107 R CB -0.468 29.960 30.300 0.213 0.000 0.856 107 R HN 0.420 nan 8.270 nan 0.000 0.436 108 E N -0.165 120.107 120.200 0.120 0.000 2.058 108 E HA -0.169 4.179 4.350 -0.004 0.000 0.194 108 E C 1.917 178.482 176.600 -0.058 0.000 0.997 108 E CA 1.997 58.456 56.400 0.099 0.000 0.801 108 E CB -0.331 29.535 29.700 0.277 0.000 0.746 108 E HN 0.410 nan 8.360 nan 0.000 0.450 109 V N -1.101 118.743 119.914 -0.117 0.000 2.591 109 V HA -0.159 3.959 4.120 -0.004 0.000 0.249 109 V C 2.293 178.311 176.094 -0.127 0.000 1.053 109 V CA 1.350 63.532 62.300 -0.197 0.000 1.068 109 V CB -0.977 30.740 31.823 -0.177 0.000 0.689 109 V HN 0.119 nan 8.190 nan 0.000 0.462 110 Y N 2.516 122.611 120.300 -0.343 0.000 2.181 110 Y HA -0.157 4.391 4.550 -0.003 0.000 0.288 110 Y C 2.582 178.284 175.900 -0.330 0.000 1.146 110 Y CA 2.339 60.084 58.100 -0.592 0.000 1.164 110 Y CB -0.759 37.318 38.460 -0.639 0.000 0.982 110 Y HN 0.263 nan 8.280 nan 0.000 0.515 111 T N 1.294 115.711 114.554 -0.229 0.000 2.720 111 T HA -0.222 4.126 4.350 -0.004 0.000 0.268 111 T C 1.974 176.504 174.700 -0.284 0.000 1.037 111 T CA 2.112 64.067 62.100 -0.240 0.000 1.144 111 T CB -0.459 68.364 68.868 -0.075 0.000 0.864 111 T HN 0.363 nan 8.240 nan 0.000 0.444 112 I N 0.322 120.755 120.570 -0.228 0.000 2.142 112 I HA -0.141 4.027 4.170 -0.004 0.000 0.240 112 I C 2.140 178.128 176.117 -0.215 0.000 1.078 112 I CA 1.347 62.527 61.300 -0.199 0.000 1.343 112 I CB -0.438 37.444 38.000 -0.197 0.000 1.046 112 I HN 0.153 nan 8.210 nan 0.000 0.405 113 F N 2.051 121.763 119.950 -0.395 0.000 2.115 113 F HA -0.250 4.275 4.527 -0.004 0.000 0.300 113 F C 2.411 177.937 175.800 -0.457 0.000 1.092 113 F CA 1.690 59.440 58.000 -0.416 0.000 1.245 113 F CB -0.245 38.365 39.000 -0.650 0.000 0.995 113 F HN -0.074 nan 8.300 nan 0.000 0.481 114 R N 0.329 120.371 120.500 -0.764 0.000 2.299 114 R HA 0.099 4.436 4.340 -0.004 0.000 0.197 114 R C 0.246 176.259 176.300 -0.479 0.000 0.971 114 R CA 0.443 56.090 56.100 -0.755 0.000 1.030 114 R CB -1.234 28.619 30.300 -0.743 0.000 0.932 114 R HN 0.188 nan 8.270 nan 0.000 0.477 115 T N 3.394 117.722 114.554 -0.377 0.000 2.869 115 T HA 0.227 4.574 4.350 -0.004 0.000 0.295 115 T C -2.350 172.210 174.700 -0.233 0.000 0.987 115 T CA -1.239 60.710 62.100 -0.251 0.000 1.109 115 T CB 1.512 70.267 68.868 -0.188 0.000 0.932 115 T HN -0.023 nan 8.240 nan 0.000 0.518 116 P HA 0.119 nan 4.420 nan 0.000 0.270 116 P C 0.983 178.208 177.300 -0.124 0.000 1.223 116 P CA -0.225 62.783 63.100 -0.153 0.000 0.785 116 P CB 0.534 32.164 31.700 -0.116 0.000 0.923 117 Q N 1.082 120.818 119.800 -0.107 0.000 2.173 117 Q HA -0.194 4.144 4.340 -0.004 0.000 0.208 117 Q C 2.178 178.139 176.000 -0.065 0.000 0.989 117 Q CA 2.175 57.930 55.803 -0.080 0.000 0.872 117 Q CB -0.802 27.899 28.738 -0.062 0.000 0.909 117 Q HN 0.739 nan 8.270 nan 0.000 0.420 118 G N 0.454 109.217 108.800 -0.061 0.000 2.418 118 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.217 118 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.217 118 G C 0.934 175.803 174.900 -0.050 0.000 1.158 118 G CA 0.840 45.910 45.100 -0.050 0.000 0.771 118 G HN 0.272 nan 8.290 nan 0.000 0.545 119 E N -0.495 119.668 120.200 -0.062 0.000 2.481 119 E HA 0.243 4.590 4.350 -0.004 0.000 0.198 119 E C 2.005 178.566 176.600 -0.065 0.000 1.027 119 E CA -0.070 56.294 56.400 -0.059 0.000 0.900 119 E CB 0.463 30.125 29.700 -0.063 0.000 0.993 119 E HN 0.341 nan 8.360 nan 0.000 0.482 120 K N 0.630 120.986 120.400 -0.074 0.000 2.026 120 K HA -0.194 4.124 4.320 -0.004 0.000 0.208 120 K C 1.850 178.414 176.600 -0.061 0.000 1.048 120 K CA 1.349 57.588 56.287 -0.080 0.000 0.929 120 K CB 0.110 32.560 32.500 -0.083 0.000 0.713 120 K HN -0.077 nan 8.250 nan 0.000 0.439 121 E N 0.451 120.623 120.200 -0.047 0.000 2.085 121 E HA -0.170 4.178 4.350 -0.004 0.000 0.194 121 E C 1.599 178.181 176.600 -0.031 0.000 0.994 121 E CA 1.624 58.003 56.400 -0.036 0.000 0.801 121 E CB -0.210 29.473 29.700 -0.027 0.000 0.743 121 E HN 0.360 nan 8.360 nan 0.000 0.453 122 A N 0.610 123.411 122.820 -0.030 0.000 1.933 122 A HA -0.187 4.131 4.320 -0.004 0.000 0.218 122 A C 2.011 179.584 177.584 -0.020 0.000 1.175 122 A CA 1.645 53.668 52.037 -0.023 0.000 0.628 122 A CB -0.361 18.625 19.000 -0.024 0.000 0.814 122 A HN 0.172 nan 8.150 nan 0.000 0.444 123 K N -0.487 119.895 120.400 -0.029 0.000 2.097 123 K HA 0.014 4.331 4.320 -0.004 0.000 0.205 123 K C 1.770 178.369 176.600 -0.000 0.000 1.050 123 K CA 1.236 57.511 56.287 -0.021 0.000 0.938 123 K CB -0.303 32.167 32.500 -0.049 0.000 0.718 123 K HN 0.540 nan 8.250 nan 0.000 0.442 124 I N 1.565 122.119 120.570 -0.027 0.000 2.179 124 I HA -0.288 3.880 4.170 -0.004 0.000 0.242 124 I C 2.180 178.300 176.117 0.005 0.000 1.088 124 I CA 1.341 62.626 61.300 -0.024 0.000 1.357 124 I CB -0.220 37.747 38.000 -0.056 0.000 1.051 124 I HN 0.121 nan 8.210 nan 0.000 0.409 125 K N 0.555 120.948 120.400 -0.012 0.000 2.057 125 K HA -0.252 4.066 4.320 -0.004 0.000 0.207 125 K C 2.022 178.613 176.600 -0.015 0.000 1.049 125 K CA 1.551 57.826 56.287 -0.020 0.000 0.931 125 K CB -0.328 32.163 32.500 -0.015 0.000 0.714 125 K HN 0.380 nan 8.250 nan 0.000 0.440 126 E N 0.615 120.819 120.200 0.006 0.000 2.058 126 E HA -0.229 4.119 4.350 -0.004 0.000 0.194 126 E C 1.923 178.530 176.600 0.013 0.000 0.997 126 E CA 1.181 57.587 56.400 0.010 0.000 0.801 126 E CB -0.157 29.556 29.700 0.022 0.000 0.746 126 E HN 0.276 nan 8.360 nan 0.000 0.450 127 F N 1.371 121.253 119.950 -0.113 0.000 2.102 127 F HA -0.142 4.383 4.527 -0.004 0.000 0.298 127 F C 2.067 177.735 175.800 -0.221 0.000 1.105 127 F CA 1.607 59.523 58.000 -0.139 0.000 1.239 127 F CB 0.049 38.954 39.000 -0.158 0.000 0.991 127 F HN -0.127 nan 8.300 nan 0.000 0.474 128 K N -0.305 119.939 120.400 -0.259 0.000 2.211 128 K HA -0.162 4.156 4.320 -0.004 0.000 0.203 128 K C 1.753 178.218 176.600 -0.226 0.000 1.050 128 K CA 1.626 57.560 56.287 -0.587 0.000 0.945 128 K CB -0.126 32.094 32.500 -0.467 0.000 0.732 128 K HN 0.274 nan 8.250 nan 0.000 0.451 129 E N -0.362 119.764 120.200 -0.124 0.000 2.340 129 E HA -0.007 4.341 4.350 -0.004 0.000 0.194 129 E C 1.129 177.704 176.600 -0.041 0.000 0.996 129 E CA 0.388 56.765 56.400 -0.037 0.000 0.869 129 E CB 0.326 30.014 29.700 -0.020 0.000 0.835 129 E HN 0.129 nan 8.360 nan 0.000 0.493 130 N N -0.919 117.724 118.700 -0.095 0.000 3.153 130 N HA 0.052 4.790 4.740 -0.004 0.000 0.177 130 N C 0.971 176.413 175.510 -0.114 0.000 1.389 130 N CA 0.332 53.339 53.050 -0.072 0.000 1.117 130 N CB -0.367 38.093 38.487 -0.045 0.000 1.201 130 N HN -0.127 nan 8.380 nan 0.000 0.503 131 N N 0.665 119.279 118.700 -0.144 0.000 2.244 131 N HA -0.006 4.732 4.740 -0.004 0.000 0.183 131 N C 1.518 176.840 175.510 -0.313 0.000 1.016 131 N CA 1.205 54.166 53.050 -0.149 0.000 0.866 131 N CB -0.799 37.658 38.487 -0.051 0.000 0.980 131 N HN 0.464 nan 8.380 nan 0.000 0.430 132 G N 2.224 110.568 108.800 -0.760 0.000 2.545 132 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.217 132 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.217 132 G C -0.805 173.907 174.900 -0.313 0.000 1.218 132 G CA 0.747 45.156 45.100 -1.152 0.000 0.787 132 G HN 0.349 nan 8.290 nan 0.000 0.571 133 P HA -0.024 nan 4.420 nan 0.000 0.220 133 P C 1.810 179.149 177.300 0.066 0.000 1.148 133 P CA 1.506 64.737 63.100 0.217 0.000 0.803 133 P CB -0.285 31.596 31.700 0.302 0.000 0.782 134 T N 0.581 115.125 114.554 -0.016 0.000 2.708 134 T HA -0.089 4.259 4.350 -0.004 0.000 0.266 134 T C 1.911 176.581 174.700 -0.049 0.000 1.037 134 T CA 1.176 63.267 62.100 -0.015 0.000 1.146 134 T CB -0.858 67.997 68.868 -0.022 0.000 0.865 134 T HN 0.069 nan 8.240 nan 0.000 0.435 135 L N 0.199 121.370 121.223 -0.088 0.000 2.056 135 L HA 0.003 4.341 4.340 -0.004 0.000 0.207 135 L C 2.501 179.272 176.870 -0.165 0.000 1.078 135 L CA 1.062 55.851 54.840 -0.085 0.000 0.749 135 L CB -0.520 41.514 42.059 -0.042 0.000 0.901 135 L HN 0.232 nan 8.230 nan 0.000 0.433 136 L N -0.351 120.679 121.223 -0.321 0.000 2.093 136 L HA -0.206 4.132 4.340 -0.004 0.000 0.208 136 L C 2.659 179.150 176.870 -0.633 0.000 1.085 136 L CA 1.088 55.513 54.840 -0.691 0.000 0.755 136 L CB -0.405 40.861 42.059 -1.322 0.000 0.904 136 L HN 0.224 nan 8.230 nan 0.000 0.435 137 K N 0.573 120.812 120.400 -0.269 0.000 2.032 137 K HA -0.211 4.107 4.320 -0.004 0.000 0.209 137 K C 2.149 178.742 176.600 -0.011 0.000 1.048 137 K CA 1.473 57.789 56.287 0.049 0.000 0.927 137 K CB -0.128 32.450 32.500 0.130 0.000 0.712 137 K HN 0.186 nan 8.250 nan 0.000 0.441 138 L N 0.215 121.411 121.223 -0.045 0.000 2.012 138 L HA -0.223 4.115 4.340 -0.004 0.000 0.210 138 L C 2.351 179.188 176.870 -0.056 0.000 1.073 138 L CA 1.079 55.899 54.840 -0.034 0.000 0.748 138 L CB -0.365 41.676 42.059 -0.031 0.000 0.891 138 L HN 0.072 nan 8.230 nan 0.000 0.431 139 V N -1.105 118.748 119.914 -0.100 0.000 2.343 139 V HA -0.274 3.844 4.120 -0.004 0.000 0.247 139 V C 2.552 178.583 176.094 -0.106 0.000 1.051 139 V CA 1.953 64.184 62.300 -0.115 0.000 1.036 139 V CB -0.336 31.401 31.823 -0.143 0.000 0.654 139 V HN 0.384 nan 8.190 nan 0.000 0.451 140 S N -0.278 115.368 115.700 -0.089 0.000 2.353 140 S HA -0.269 4.199 4.470 -0.004 0.000 0.222 140 S C 1.935 176.535 174.600 -0.001 0.000 1.035 140 S CA 1.955 60.147 58.200 -0.013 0.000 1.025 140 S CB -0.327 62.934 63.200 0.102 0.000 0.902 140 S HN 0.707 nan 8.310 nan 0.000 0.440 141 E N 0.940 121.144 120.200 0.007 0.000 2.077 141 E HA -0.078 4.269 4.350 -0.004 0.000 0.193 141 E C 2.368 178.967 176.600 -0.001 0.000 0.989 141 E CA 1.249 57.657 56.400 0.014 0.000 0.800 141 E CB -0.162 29.552 29.700 0.023 0.000 0.746 141 E HN 0.323 nan 8.360 nan 0.000 0.452 142 S N 1.091 116.777 115.700 -0.022 0.000 2.359 142 S HA -0.174 4.294 4.470 -0.004 0.000 0.224 142 S C 1.950 176.524 174.600 -0.043 0.000 1.035 142 S CA 0.959 59.139 58.200 -0.033 0.000 1.018 142 S CB -0.263 62.900 63.200 -0.063 0.000 0.876 142 S HN 0.153 nan 8.310 nan 0.000 0.448 143 L N 1.894 123.072 121.223 -0.075 0.000 2.093 143 L HA -0.018 4.319 4.340 -0.004 0.000 0.208 143 L C 2.229 179.084 176.870 -0.026 0.000 1.085 143 L CA 1.859 56.645 54.840 -0.090 0.000 0.755 143 L CB -0.640 41.307 42.059 -0.186 0.000 0.904 143 L HN 0.295 nan 8.230 nan 0.000 0.435 144 E N -1.014 119.182 120.200 -0.007 0.000 2.110 144 E HA -0.199 4.148 4.350 -0.004 0.000 0.193 144 E C 2.086 178.700 176.600 0.023 0.000 0.988 144 E CA 1.375 57.785 56.400 0.017 0.000 0.804 144 E CB -0.087 29.627 29.700 0.024 0.000 0.745 144 E HN 0.531 nan 8.360 nan 0.000 0.458 145 S N -0.282 115.430 115.700 0.021 0.000 2.419 145 S HA -0.127 4.341 4.470 -0.004 0.000 0.233 145 S C 1.713 176.335 174.600 0.038 0.000 1.016 145 S CA 1.179 59.398 58.200 0.031 0.000 0.974 145 S CB -0.112 63.110 63.200 0.037 0.000 0.786 145 S HN 0.442 nan 8.310 nan 0.000 0.492 146 S N -0.504 115.218 115.700 0.036 0.000 2.572 146 S HA 0.522 4.990 4.470 -0.004 0.000 0.228 146 S C 1.174 175.812 174.600 0.064 0.000 0.963 146 S CA 0.352 58.582 58.200 0.051 0.000 0.939 146 S CB 0.599 63.830 63.200 0.052 0.000 0.804 146 S HN 0.638 nan 8.310 nan 0.000 0.480 147 G N 0.253 109.086 108.800 0.054 0.000 2.184 147 G HA2 0.125 4.083 3.960 -0.004 0.000 0.206 147 G HA3 0.125 4.083 3.960 -0.004 0.000 0.206 147 G C 1.051 175.990 174.900 0.064 0.000 0.995 147 G CA 0.227 45.363 45.100 0.060 0.000 0.651 147 G HN 1.735 nan 8.290 nan 0.000 0.511 148 G N -0.638 108.198 108.800 0.060 0.000 2.253 148 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.251 148 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.251 148 G C 1.191 176.163 174.900 0.120 0.000 0.998 148 G CA 1.433 46.575 45.100 0.071 0.000 0.621 148 G HN 0.870 nan 8.290 nan 0.000 0.524 149 K N -0.083 120.374 120.400 0.095 0.000 2.329 149 K HA 0.275 4.593 4.320 -0.004 0.000 0.198 149 K C 0.474 176.964 176.600 -0.183 0.000 1.085 149 K CA 0.828 57.109 56.287 -0.009 0.000 0.961 149 K CB 0.361 32.840 32.500 -0.035 0.000 0.971 149 K HN 0.638 nan 8.250 nan 0.000 0.502 150 H N -1.125 118.073 119.070 0.214 0.000 2.930 150 H HA 0.110 4.663 4.556 -0.004 0.000 0.371 150 H C 0.955 176.347 175.328 0.108 0.000 1.169 150 H CA -0.478 55.696 56.048 0.209 0.000 1.157 150 H CB 2.198 32.036 29.762 0.128 0.000 1.789 150 H HN -0.220 nan 8.280 nan 0.000 0.547 151 V N -0.290 119.742 119.914 0.197 0.000 2.515 151 V HA 0.315 4.433 4.120 -0.004 0.000 0.250 151 V C 0.834 176.972 176.094 0.073 0.000 1.058 151 V CA 1.422 63.758 62.300 0.060 0.000 1.064 151 V CB -0.576 31.247 31.823 0.000 0.000 0.675 151 V HN 0.673 nan 8.190 nan 0.000 0.461 152 A N -1.341 121.546 122.820 0.110 0.000 2.517 152 A HA 0.731 5.049 4.320 -0.004 0.000 0.297 152 A C 0.312 177.935 177.584 0.065 0.000 1.050 152 A CA 0.118 52.201 52.037 0.076 0.000 0.694 152 A CB 0.812 19.845 19.000 0.055 0.000 1.277 152 A HN 1.961 nan 8.150 nan 0.000 0.400 153 G N 1.514 110.343 108.800 0.049 0.000 2.641 153 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.254 153 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.254 153 G C 0.093 174.988 174.900 -0.008 0.000 1.315 153 G CA 0.259 45.367 45.100 0.013 0.000 0.907 153 G HN 1.102 nan 8.290 nan 0.000 0.572 154 N N 1.072 119.724 118.700 -0.080 0.000 2.234 154 N HA 0.125 4.862 4.740 -0.004 0.000 0.227 154 N C 0.737 175.970 175.510 -0.462 0.000 1.151 154 N CA 0.546 53.512 53.050 -0.140 0.000 0.865 154 N CB 0.596 39.062 38.487 -0.035 0.000 1.066 154 N HN 0.768 nan 8.380 nan 0.000 0.515 155 R N -0.399 119.799 120.500 -0.503 0.000 2.888 155 R HA 0.491 4.829 4.340 -0.004 0.000 0.266 155 R C -0.349 175.687 176.300 -0.441 0.000 1.020 155 R CA -0.832 54.971 56.100 -0.495 0.000 0.963 155 R CB 1.228 31.405 30.300 -0.205 0.000 1.197 155 R HN -0.177 nan 8.270 nan 0.000 0.481 156 I N 1.897 122.338 120.570 -0.215 0.000 2.752 156 I HA -0.005 4.163 4.170 -0.004 0.000 0.289 156 I C -0.240 175.888 176.117 0.019 0.000 1.197 156 I CA 1.264 62.572 61.300 0.013 0.000 1.432 156 I CB 0.695 38.702 38.000 0.013 0.000 1.359 156 I HN 0.877 nan 8.210 nan 0.000 0.571 157 T N 3.913 118.517 114.554 0.083 0.000 2.864 157 T HA 0.304 4.652 4.350 -0.004 0.000 0.289 157 T C 0.595 175.346 174.700 0.085 0.000 1.082 157 T CA -0.748 61.393 62.100 0.068 0.000 1.009 157 T CB 0.962 69.871 68.868 0.069 0.000 1.234 157 T HN 0.563 nan 8.240 nan 0.000 0.526 158 L N 1.575 122.835 121.223 0.062 0.000 2.127 158 L HA 0.187 4.525 4.340 -0.004 0.000 0.211 158 L C 2.410 179.346 176.870 0.111 0.000 1.089 158 L CA 2.642 57.520 54.840 0.063 0.000 0.757 158 L CB -1.285 40.778 42.059 0.007 0.000 0.899 158 L HN 0.980 nan 8.230 nan 0.000 0.434 159 G N -0.967 107.888 108.800 0.092 0.000 2.446 159 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.217 159 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.217 159 G C 1.302 176.311 174.900 0.180 0.000 1.168 159 G CA 0.866 46.031 45.100 0.108 0.000 0.771 159 G HN 0.435 nan 8.290 nan 0.000 0.551 160 D N 0.549 121.085 120.400 0.227 0.000 2.104 160 D HA -0.085 4.552 4.640 -0.004 0.000 0.194 160 D C 2.666 179.206 176.300 0.399 0.000 0.994 160 D CA 0.668 54.909 54.000 0.401 0.000 0.830 160 D CB -0.261 40.792 40.800 0.421 0.000 0.959 160 D HN 0.308 nan 8.370 nan 0.000 0.452 161 L N -0.441 120.936 121.223 0.256 0.000 2.056 161 L HA -0.124 4.214 4.340 -0.004 0.000 0.207 161 L C 2.407 179.467 176.870 0.317 0.000 1.078 161 L CA 0.596 55.570 54.840 0.224 0.000 0.749 161 L CB -0.343 41.783 42.059 0.111 0.000 0.901 161 L HN -0.053 nan 8.230 nan 0.000 0.433 162 F N 0.413 120.442 119.950 0.131 0.000 2.186 162 F HA -0.195 4.329 4.527 -0.004 0.000 0.299 162 F C 2.184 178.074 175.800 0.149 0.000 1.090 162 F CA 1.032 59.096 58.000 0.106 0.000 1.307 162 F CB -0.100 38.919 39.000 0.031 0.000 1.019 162 F HN -0.072 nan 8.300 nan 0.000 0.489 163 L N -0.323 121.010 121.223 0.183 0.000 2.012 163 L HA -0.194 4.144 4.340 -0.004 0.000 0.210 163 L C 2.210 179.204 176.870 0.206 0.000 1.073 163 L CA 1.895 56.787 54.840 0.085 0.000 0.748 163 L CB -1.456 40.589 42.059 -0.022 0.000 0.891 163 L HN 0.238 nan 8.230 nan 0.000 0.431 164 F N 0.409 120.520 119.950 0.269 0.000 2.069 164 F HA -0.291 4.233 4.527 -0.004 0.000 0.298 164 F C 2.662 178.542 175.800 0.134 0.000 1.113 164 F CA 2.649 60.809 58.000 0.268 0.000 1.214 164 F CB -0.726 38.353 39.000 0.132 0.000 0.978 164 F HN 0.338 nan 8.300 nan 0.000 0.474 165 T N -3.023 111.633 114.554 0.170 0.000 2.788 165 T HA -0.194 4.153 4.350 -0.004 0.000 0.268 165 T C 1.862 176.461 174.700 -0.168 0.000 1.044 165 T CA 1.929 64.011 62.100 -0.030 0.000 1.139 165 T CB -1.228 67.673 68.868 0.054 0.000 0.867 165 T HN 0.310 nan 8.240 nan 0.000 0.454 166 T N 2.306 116.758 114.554 -0.171 0.000 2.777 166 T HA 0.163 4.511 4.350 -0.004 0.000 0.266 166 T C 1.929 176.578 174.700 -0.086 0.000 1.040 166 T CA 1.130 63.169 62.100 -0.101 0.000 1.141 166 T CB -0.463 68.245 68.868 -0.266 0.000 0.868 166 T HN 0.296 nan 8.240 nan 0.000 0.444 167 L N 0.806 121.958 121.223 -0.118 0.000 2.083 167 L HA -0.109 4.229 4.340 -0.004 0.000 0.209 167 L C 2.904 179.566 176.870 -0.348 0.000 1.083 167 L CA 1.089 55.837 54.840 -0.154 0.000 0.752 167 L CB -1.131 40.897 42.059 -0.051 0.000 0.899 167 L HN 0.293 nan 8.230 nan 0.000 0.433 168 T N -1.627 112.661 114.554 -0.443 0.000 2.684 168 T HA -0.253 4.095 4.350 -0.004 0.000 0.267 168 T C 1.711 176.155 174.700 -0.426 0.000 1.036 168 T CA 1.799 63.598 62.100 -0.502 0.000 1.148 168 T CB -0.400 68.196 68.868 -0.454 0.000 0.863 168 T HN 0.464 nan 8.240 nan 0.000 0.436 169 H N -0.015 118.874 119.070 -0.302 0.000 2.353 169 H HA -0.019 4.535 4.556 -0.004 0.000 0.300 169 H C 2.368 177.573 175.328 -0.206 0.000 1.090 169 H CA 1.232 57.080 56.048 -0.333 0.000 1.327 169 H CB -0.331 29.172 29.762 -0.433 0.000 1.383 169 H HN 0.100 nan 8.280 nan 0.000 0.508 170 V N 0.751 120.635 119.914 -0.051 0.000 2.287 170 V HA -0.332 3.786 4.120 -0.004 0.000 0.248 170 V C 2.288 178.354 176.094 -0.046 0.000 1.053 170 V CA 2.050 64.329 62.300 -0.035 0.000 1.027 170 V CB -0.504 31.354 31.823 0.058 0.000 0.646 170 V HN 0.453 nan 8.190 nan 0.000 0.447 171 M N -0.675 118.853 119.600 -0.120 0.000 2.159 171 M HA -0.205 4.273 4.480 -0.004 0.000 0.263 171 M C 2.139 178.384 176.300 -0.092 0.000 1.063 171 M CA 1.849 57.070 55.300 -0.131 0.000 1.110 171 M CB -0.424 32.019 32.600 -0.261 0.000 1.374 171 M HN 0.395 nan 8.290 nan 0.000 0.411 172 E N -0.960 119.180 120.200 -0.099 0.000 2.170 172 E HA -0.067 4.281 4.350 -0.004 0.000 0.191 172 E C 1.799 178.395 176.600 -0.007 0.000 0.981 172 E CA 1.196 57.565 56.400 -0.052 0.000 0.830 172 E CB 0.133 29.793 29.700 -0.067 0.000 0.775 172 E HN 0.425 nan 8.360 nan 0.000 0.470 173 T N 0.145 114.689 114.554 -0.017 0.000 3.009 173 T HA 0.025 4.373 4.350 -0.004 0.000 0.258 173 T C 0.762 175.419 174.700 -0.073 0.000 1.063 173 T CA 0.525 62.611 62.100 -0.023 0.000 1.139 173 T CB 0.517 69.347 68.868 -0.063 0.000 0.890 173 T HN -0.105 nan 8.240 nan 0.000 0.471 174 V N 2.797 122.674 119.914 -0.061 0.000 2.405 174 V HA 0.328 4.445 4.120 -0.004 0.000 0.253 174 V C -2.907 173.228 176.094 0.068 0.000 0.963 174 V CA -2.319 59.969 62.300 -0.019 0.000 1.003 174 V CB 0.350 32.157 31.823 -0.025 0.000 1.251 174 V HN 0.089 nan 8.190 nan 0.000 0.520 175 P HA 0.309 nan 4.420 nan 0.000 0.268 175 P C 1.252 178.587 177.300 0.058 0.000 1.204 175 P CA 1.591 64.707 63.100 0.026 0.000 0.768 175 P CB 1.022 32.727 31.700 0.009 0.000 0.842 176 G N 2.213 111.027 108.800 0.024 0.000 2.320 176 G HA2 -0.401 3.557 3.960 -0.004 0.000 0.242 176 G HA3 -0.401 3.557 3.960 -0.004 0.000 0.242 176 G C 0.923 175.861 174.900 0.063 0.000 1.033 176 G CA 0.309 45.418 45.100 0.015 0.000 0.620 176 G HN 0.485 nan 8.290 nan 0.000 0.517 177 F N 1.216 121.168 119.950 0.003 0.000 2.069 177 F HA 0.150 4.675 4.527 -0.004 0.000 0.298 177 F C 2.479 178.334 175.800 0.092 0.000 1.113 177 F CA 2.458 60.497 58.000 0.066 0.000 1.214 177 F CB -0.518 38.570 39.000 0.147 0.000 0.978 177 F HN 0.237 nan 8.300 nan 0.000 0.474 178 L N 0.606 121.873 121.223 0.072 0.000 2.046 178 L HA -0.196 4.142 4.340 -0.004 0.000 0.208 178 L C 2.108 178.925 176.870 -0.090 0.000 1.077 178 L CA 1.926 56.773 54.840 0.013 0.000 0.747 178 L CB -0.784 41.304 42.059 0.047 0.000 0.896 178 L HN 0.127 nan 8.230 nan 0.000 0.432 179 E N -0.997 119.074 120.200 -0.214 0.000 2.077 179 E HA -0.207 4.141 4.350 -0.004 0.000 0.193 179 E C 2.217 178.732 176.600 -0.142 0.000 0.989 179 E CA 1.173 57.388 56.400 -0.308 0.000 0.800 179 E CB -0.186 29.239 29.700 -0.459 0.000 0.746 179 E HN 0.461 nan 8.360 nan 0.000 0.452 180 Q N 0.138 119.847 119.800 -0.152 0.000 2.062 180 Q HA -0.012 4.326 4.340 -0.004 0.000 0.196 180 Q C 1.848 177.693 176.000 -0.259 0.000 0.967 180 Q CA 1.194 56.905 55.803 -0.153 0.000 0.832 180 Q CB 0.003 28.679 28.738 -0.104 0.000 0.899 180 Q HN 0.038 nan 8.270 nan 0.000 0.442 181 K N -0.897 119.234 120.400 -0.448 0.000 2.284 181 K HA 0.110 4.428 4.320 -0.004 0.000 0.198 181 K C 0.112 176.102 176.600 -1.016 0.000 1.048 181 K CA 0.354 56.182 56.287 -0.765 0.000 0.987 181 K CB 0.480 32.314 32.500 -1.110 0.000 0.800 181 K HN -0.013 nan 8.250 nan 0.000 0.486 182 F N 0.502 120.315 119.950 -0.228 0.000 2.593 182 F HA 0.244 4.769 4.527 -0.003 0.000 0.336 182 F C -1.891 173.892 175.800 -0.029 0.000 1.491 182 F CA -1.760 56.167 58.000 -0.121 0.000 1.114 182 F CB 1.608 40.530 39.000 -0.131 0.000 1.468 182 F HN -0.087 nan 8.300 nan 0.000 0.579 183 P HA -0.138 nan 4.420 nan 0.000 0.221 183 P C 1.007 178.394 177.300 0.146 0.000 1.150 183 P CA 1.337 64.507 63.100 0.116 0.000 0.800 183 P CB 0.295 32.023 31.700 0.047 0.000 0.787 184 K N -0.341 120.134 120.400 0.125 0.000 2.155 184 K HA 0.011 4.329 4.320 -0.004 0.000 0.203 184 K C 2.260 178.958 176.600 0.164 0.000 1.052 184 K CA 0.839 57.198 56.287 0.120 0.000 0.948 184 K CB -0.449 32.107 32.500 0.093 0.000 0.728 184 K HN 0.178 nan 8.250 nan 0.000 0.448 185 L N 0.003 121.338 121.223 0.185 0.000 2.109 185 L HA -0.143 4.195 4.340 -0.004 0.000 0.207 185 L C 2.592 179.631 176.870 0.282 0.000 1.086 185 L CA 1.034 55.989 54.840 0.192 0.000 0.760 185 L CB -0.478 41.651 42.059 0.116 0.000 0.910 185 L HN 0.255 nan 8.230 nan 0.000 0.437 186 H N 0.493 119.645 119.070 0.137 0.000 2.352 186 H HA -0.236 4.317 4.556 -0.004 0.000 0.299 186 H C 2.076 177.497 175.328 0.156 0.000 1.097 186 H CA 2.092 58.209 56.048 0.114 0.000 1.311 186 H CB 0.109 29.908 29.762 0.062 0.000 1.377 186 H HN 0.206 nan 8.280 nan 0.000 0.504 187 E N -0.196 120.029 120.200 0.041 0.000 2.110 187 E HA -0.151 4.196 4.350 -0.004 0.000 0.193 187 E C 2.187 178.819 176.600 0.053 0.000 0.988 187 E CA 1.153 57.532 56.400 -0.035 0.000 0.804 187 E CB -0.863 28.844 29.700 0.011 0.000 0.745 187 E HN 0.514 nan 8.360 nan 0.000 0.458 188 F N 0.859 120.823 119.950 0.023 0.000 2.095 188 F HA -0.240 4.284 4.527 -0.004 0.000 0.298 188 F C 2.481 178.342 175.800 0.103 0.000 1.104 188 F CA 2.295 60.317 58.000 0.037 0.000 1.232 188 F CB -0.528 38.505 39.000 0.054 0.000 0.987 188 F HN 0.243 nan 8.300 nan 0.000 0.475 189 H N 0.921 120.088 119.070 0.162 0.000 2.353 189 H HA -0.143 4.411 4.556 -0.004 0.000 0.300 189 H C 2.121 177.480 175.328 0.051 0.000 1.090 189 H CA 2.027 58.131 56.048 0.094 0.000 1.327 189 H CB -0.076 29.705 29.762 0.031 0.000 1.383 189 H HN 0.321 nan 8.280 nan 0.000 0.508 190 K N 0.126 120.538 120.400 0.019 0.000 2.057 190 K HA -0.095 4.223 4.320 -0.004 0.000 0.207 190 K C 2.386 178.919 176.600 -0.112 0.000 1.049 190 K CA 1.712 57.961 56.287 -0.063 0.000 0.931 190 K CB 0.014 32.419 32.500 -0.158 0.000 0.714 190 K HN 0.319 nan 8.250 nan 0.000 0.440 191 S N 0.432 116.033 115.700 -0.165 0.000 2.503 191 S HA 0.001 4.468 4.470 -0.004 0.000 0.217 191 S C 1.880 176.310 174.600 -0.284 0.000 0.999 191 S CA -0.059 58.026 58.200 -0.191 0.000 0.914 191 S CB -0.064 63.039 63.200 -0.162 0.000 0.782 191 S HN 0.127 nan 8.310 nan 0.000 0.520 192 L N 2.933 123.893 121.223 -0.439 0.000 2.079 192 L HA 0.130 4.468 4.340 -0.004 0.000 0.210 192 L C -1.321 175.312 176.870 -0.396 0.000 1.081 192 L CA 1.684 56.191 54.840 -0.556 0.000 0.752 192 L CB -1.216 40.357 42.059 -0.811 0.000 0.896 192 L HN 0.185 nan 8.230 nan 0.000 0.433 193 P HA -0.084 nan 4.420 nan 0.000 0.230 193 P C 1.433 178.629 177.300 -0.174 0.000 1.158 193 P CA 1.503 64.435 63.100 -0.279 0.000 0.769 193 P CB -0.441 31.120 31.700 -0.233 0.000 0.807 194 T N -3.788 110.674 114.554 -0.153 0.000 3.007 194 T HA -0.085 4.262 4.350 -0.004 0.000 0.270 194 T C 1.703 176.355 174.700 -0.080 0.000 1.107 194 T CA 1.348 63.387 62.100 -0.101 0.000 1.118 194 T CB -0.897 67.920 68.868 -0.085 0.000 0.889 194 T HN 0.184 nan 8.240 nan 0.000 0.506 195 S N -1.189 114.457 115.700 -0.091 0.000 2.540 195 S HA 0.317 4.785 4.470 -0.004 0.000 0.218 195 S C 0.401 174.971 174.600 -0.050 0.000 0.977 195 S CA -0.616 57.569 58.200 -0.025 0.000 0.918 195 S CB -0.284 62.968 63.200 0.088 0.000 0.806 195 S HN 0.489 nan 8.310 nan 0.000 0.496 196 C N 2.309 121.547 119.300 -0.103 0.000 3.027 196 C HA 0.530 4.988 4.460 -0.004 0.000 0.350 196 C C 1.413 176.333 174.990 -0.116 0.000 1.042 196 C CA -0.375 58.575 59.018 -0.113 0.000 1.350 196 C CB 0.337 27.989 27.740 -0.146 0.000 1.809 196 C HN 0.653 nan 8.230 nan 0.000 0.513 197 S N 2.281 117.930 115.700 -0.085 0.000 2.436 197 S HA -0.059 4.409 4.470 -0.004 0.000 0.228 197 S C 1.874 176.439 174.600 -0.058 0.000 1.014 197 S CA 0.561 58.719 58.200 -0.070 0.000 0.950 197 S CB -0.109 63.060 63.200 -0.053 0.000 0.784 197 S HN 0.748 nan 8.310 nan 0.000 0.504 198 R N 0.710 121.172 120.500 -0.063 0.000 2.091 198 R HA -0.005 4.333 4.340 -0.004 0.000 0.238 198 R C 2.256 178.537 176.300 -0.031 0.000 1.136 198 R CA 1.298 57.370 56.100 -0.047 0.000 0.959 198 R CB -1.175 29.082 30.300 -0.071 0.000 0.856 198 R HN 0.475 nan 8.270 nan 0.000 0.437 199 L N 0.883 122.056 121.223 -0.083 0.000 2.046 199 L HA -0.161 4.177 4.340 -0.004 0.000 0.208 199 L C 2.486 179.342 176.870 -0.024 0.000 1.077 199 L CA 2.076 56.864 54.840 -0.088 0.000 0.747 199 L CB -0.803 41.119 42.059 -0.228 0.000 0.896 199 L HN 0.083 nan 8.230 nan 0.000 0.432 200 S N -0.733 114.930 115.700 -0.062 0.000 2.359 200 S HA -0.253 4.214 4.470 -0.004 0.000 0.224 200 S C 1.860 176.458 174.600 -0.005 0.000 1.035 200 S CA 1.709 59.881 58.200 -0.046 0.000 1.018 200 S CB -0.382 62.783 63.200 -0.059 0.000 0.876 200 S HN 0.671 nan 8.310 nan 0.000 0.448 201 E N -0.512 119.693 120.200 0.008 0.000 2.058 201 E HA -0.175 4.173 4.350 -0.004 0.000 0.194 201 E C 1.913 178.540 176.600 0.045 0.000 0.997 201 E CA 1.683 58.093 56.400 0.017 0.000 0.801 201 E CB -0.425 29.285 29.700 0.016 0.000 0.746 201 E HN 0.804 nan 8.360 nan 0.000 0.450 202 Y N 1.420 121.693 120.300 -0.045 0.000 2.181 202 Y HA -0.197 4.351 4.550 -0.004 0.000 0.288 202 Y C 1.900 177.788 175.900 -0.020 0.000 1.146 202 Y CA 1.363 59.445 58.100 -0.029 0.000 1.164 202 Y CB -0.129 38.317 38.460 -0.022 0.000 0.982 202 Y HN -0.056 nan 8.280 nan 0.000 0.515 203 L N 0.304 121.558 121.223 0.052 0.000 2.042 203 L HA -0.252 4.085 4.340 -0.004 0.000 0.210 203 L C 2.404 179.217 176.870 -0.095 0.000 1.076 203 L CA 1.789 56.612 54.840 -0.029 0.000 0.749 203 L CB -0.530 41.573 42.059 0.073 0.000 0.893 203 L HN 0.195 nan 8.230 nan 0.000 0.432 204 K N -0.318 120.043 120.400 -0.065 0.000 2.148 204 K HA -0.113 4.205 4.320 -0.004 0.000 0.204 204 K C 1.784 178.330 176.600 -0.091 0.000 1.050 204 K CA 0.820 57.070 56.287 -0.060 0.000 0.942 204 K CB 0.100 32.577 32.500 -0.037 0.000 0.724 204 K HN 0.122 nan 8.250 nan 0.000 0.446 205 K N 0.698 121.017 120.400 -0.135 0.000 2.361 205 K HA 0.044 4.362 4.320 -0.004 0.000 0.194 205 K C 0.480 176.961 176.600 -0.199 0.000 1.032 205 K CA -0.040 56.163 56.287 -0.139 0.000 1.048 205 K CB 0.201 32.635 32.500 -0.110 0.000 0.842 205 K HN 0.065 nan 8.250 nan 0.000 0.526 206 R N 1.652 121.964 120.500 -0.313 0.000 2.537 206 R HA 0.075 4.413 4.340 -0.004 0.000 0.281 206 R C -0.336 175.854 176.300 -0.184 0.000 0.988 206 R CA 0.131 56.022 56.100 -0.348 0.000 1.077 206 R CB 0.335 30.371 30.300 -0.439 0.000 0.932 206 R HN 0.034 nan 8.270 nan 0.000 0.409 207 A N 4.806 127.540 122.820 -0.144 0.000 2.531 207 A HA 0.040 4.358 4.320 -0.004 0.000 0.236 207 A C -0.025 177.504 177.584 -0.092 0.000 1.062 207 A CA 0.049 52.028 52.037 -0.098 0.000 0.760 207 A CB 0.231 19.183 19.000 -0.081 0.000 0.995 207 A HN 0.796 nan 8.150 nan 0.000 0.501 208 K N 0.940 121.293 120.400 -0.078 0.000 2.350 208 K HA 0.352 4.670 4.320 -0.004 0.000 0.279 208 K C -0.066 176.480 176.600 -0.090 0.000 1.027 208 K CA 0.548 56.793 56.287 -0.071 0.000 0.969 208 K CB 0.389 32.858 32.500 -0.052 0.000 0.954 208 K HN 0.906 nan 8.250 nan 0.000 0.474 209 T N 0.571 115.069 114.554 -0.093 0.000 2.900 209 T HA 0.349 4.697 4.350 -0.004 0.000 0.303 209 T C -2.015 172.641 174.700 -0.073 0.000 1.142 209 T CA -1.431 60.578 62.100 -0.153 0.000 1.007 209 T CB 1.607 70.364 68.868 -0.184 0.000 1.156 209 T HN 0.358 nan 8.240 nan 0.000 0.490 210 P HA 0.252 nan 4.420 nan 0.000 0.223 210 P C -0.270 177.081 177.300 0.084 0.000 1.151 210 P CA 0.558 63.737 63.100 0.132 0.000 0.787 210 P CB 0.065 31.978 31.700 0.354 0.000 0.788 211 F N 0.000 119.897 119.950 -0.088 0.000 2.286 211 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 211 F CA 0.000 57.920 58.000 -0.134 0.000 1.383 211 F CB 0.000 38.454 39.000 -0.911 0.000 1.145 211 F HN 0.000 nan 8.300 nan 0.000 0.574