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 1mxy_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.612 176.600 0.020 0.000 0.988 4 K CA 0.000 56.293 56.287 0.010 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 5 T N 1.942 116.511 114.554 0.026 0.000 2.853 5 T HA 0.359 4.709 4.350 -0.000 0.000 0.298 5 T C 0.397 175.108 174.700 0.019 0.000 0.978 5 T CA -0.205 61.924 62.100 0.048 0.000 1.152 5 T CB 0.497 69.386 68.868 0.035 0.000 0.914 5 T HN 0.547 nan 8.240 nan 0.000 0.539 6 V N 5.226 125.155 119.914 0.024 0.000 2.470 6 V HA 0.095 4.214 4.120 -0.000 0.000 0.276 6 V C 0.491 176.589 176.094 0.006 0.000 1.040 6 V CA -0.465 61.779 62.300 -0.093 0.000 1.008 6 V CB 0.990 32.563 31.823 -0.418 0.000 0.990 6 V HN 0.658 nan 8.190 nan 0.000 0.477 7 V N 6.863 126.757 119.914 -0.032 0.000 2.408 7 V HA 0.192 4.312 4.120 -0.000 0.000 0.267 7 V C 0.179 176.267 176.094 -0.011 0.000 1.047 7 V CA -0.219 62.079 62.300 -0.002 0.000 0.937 7 V CB 1.266 33.077 31.823 -0.020 0.000 0.999 7 V HN 0.606 nan 8.190 nan 0.000 0.472 8 V N 4.529 124.467 119.914 0.039 0.000 2.394 8 V HA 0.357 4.477 4.120 -0.000 0.000 0.282 8 V C 0.458 176.538 176.094 -0.023 0.000 1.031 8 V CA -0.198 62.112 62.300 0.016 0.000 0.881 8 V CB 1.759 33.633 31.823 0.085 0.000 0.982 8 V HN 0.902 nan 8.190 nan 0.000 0.451 9 T N 3.772 118.294 114.554 -0.053 0.000 2.829 9 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 9 T C -0.250 174.391 174.700 -0.098 0.000 0.990 9 T CA 0.029 62.085 62.100 -0.075 0.000 1.028 9 T CB 1.339 70.165 68.868 -0.071 0.000 0.951 9 T HN 0.919 nan 8.240 nan 0.000 0.460 10 T N 3.443 117.917 114.554 -0.134 0.000 2.681 10 T HA 0.696 5.045 4.350 -0.000 0.000 0.296 10 T C -1.676 172.904 174.700 -0.200 0.000 1.157 10 T CA -0.684 61.320 62.100 -0.161 0.000 1.025 10 T CB 1.199 69.965 68.868 -0.169 0.000 1.441 10 T HN 0.682 nan 8.240 nan 0.000 0.504 11 I N 1.425 121.864 120.570 -0.218 0.000 2.647 11 I HA 0.527 4.697 4.170 -0.000 0.000 0.295 11 I C -1.057 174.961 176.117 -0.165 0.000 1.078 11 I CA -1.285 59.873 61.300 -0.237 0.000 1.048 11 I CB 1.705 39.458 38.000 -0.412 0.000 1.239 11 I HN 0.579 nan 8.210 nan 0.000 0.421 12 L N 6.201 127.348 121.223 -0.126 0.000 2.462 12 L HA 0.245 4.585 4.340 -0.000 0.000 0.283 12 L C -0.612 176.245 176.870 -0.021 0.000 1.166 12 L CA 0.361 55.161 54.840 -0.066 0.000 0.964 12 L CB -0.324 41.712 42.059 -0.038 0.000 1.294 12 L HN 0.487 nan 8.230 nan 0.000 0.449 13 E N 2.039 122.243 120.200 0.008 0.000 2.343 13 E HA 0.255 4.605 4.350 -0.000 0.000 0.260 13 E C -0.907 175.720 176.600 0.045 0.000 0.908 13 E CA -0.344 56.108 56.400 0.085 0.000 0.814 13 E CB 1.305 31.108 29.700 0.173 0.000 1.302 13 E HN 0.337 nan 8.360 nan 0.000 0.408 14 S N 5.574 121.249 115.700 -0.042 0.000 2.562 14 S HA 0.215 4.685 4.470 -0.000 0.000 0.281 14 S C -1.824 172.364 174.600 -0.687 0.000 1.333 14 S CA -0.756 57.289 58.200 -0.258 0.000 1.052 14 S CB 0.850 64.007 63.200 -0.072 0.000 0.884 14 S HN 0.525 nan 8.310 nan 0.000 0.506 15 P HA 0.181 nan 4.420 nan 0.000 0.259 15 P C -0.115 176.671 177.300 -0.857 0.000 1.530 15 P CA 0.002 62.486 63.100 -1.026 0.000 1.022 15 P CB -0.011 30.914 31.700 -1.293 0.000 1.514 16 Y N 0.118 120.172 120.300 -0.410 0.000 2.176 16 Y HA 0.019 4.569 4.550 -0.000 0.000 0.291 16 Y C 1.467 177.201 175.900 -0.277 0.000 1.122 16 Y CA 1.045 58.999 58.100 -0.245 0.000 1.128 16 Y CB -0.256 38.134 38.460 -0.116 0.000 1.005 16 Y HN -0.250 nan 8.280 nan 0.000 0.509 17 V N 1.283 121.152 119.914 -0.076 0.000 2.668 17 V HA 0.411 4.531 4.120 -0.000 0.000 0.304 17 V C -0.653 175.394 176.094 -0.079 0.000 1.071 17 V CA -0.884 61.349 62.300 -0.111 0.000 0.894 17 V CB 1.766 33.513 31.823 -0.127 0.000 1.008 17 V HN 0.096 nan 8.190 nan 0.000 0.425 18 M N 4.505 124.085 119.600 -0.032 0.000 2.569 18 M HA 0.637 5.117 4.480 -0.000 0.000 0.279 18 M C -1.070 175.303 176.300 0.121 0.000 1.253 18 M CA -0.732 54.584 55.300 0.027 0.000 0.867 18 M CB 2.491 35.085 32.600 -0.009 0.000 1.727 18 M HN 0.316 nan 8.290 nan 0.000 0.467 19 M N 1.800 121.451 119.600 0.085 0.000 2.185 19 M HA 0.338 4.818 4.480 -0.000 0.000 0.357 19 M C -0.305 176.042 176.300 0.077 0.000 1.260 19 M CA 0.062 55.370 55.300 0.013 0.000 1.124 19 M CB 0.213 32.721 32.600 -0.153 0.000 1.600 19 M HN 0.559 nan 8.290 nan 0.000 0.467 20 K N 1.977 122.425 120.400 0.081 0.000 2.355 20 K HA 0.143 4.462 4.320 -0.000 0.000 0.270 20 K C 1.431 178.116 176.600 0.142 0.000 1.003 20 K CA 0.151 56.503 56.287 0.108 0.000 0.957 20 K CB 0.463 33.010 32.500 0.079 0.000 0.939 20 K HN 0.706 nan 8.250 nan 0.000 0.482 21 K N 1.244 121.705 120.400 0.102 0.000 2.089 21 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 21 K C 1.469 178.082 176.600 0.022 0.000 1.048 21 K CA 2.547 58.879 56.287 0.075 0.000 0.926 21 K CB -1.596 nan 32.500 nan 0.000 0.714 21 K HN 0.841 nan 8.250 nan 0.000 0.448 22 N N 1.181 119.880 118.700 -0.001 0.000 2.671 22 N HA 0.350 5.089 4.740 -0.000 0.000 0.303 22 N C 0.974 176.423 175.510 -0.102 0.000 1.351 22 N CA 0.484 53.487 53.050 -0.077 0.000 0.991 22 N CB -0.733 nan 38.487 nan 0.000 1.307 22 N HN 0.898 nan 8.380 nan 0.000 0.512 23 H N -3.015 116.023 119.070 -0.053 0.000 2.456 23 H HA 0.050 4.606 4.556 -0.000 0.000 0.296 23 H C 1.950 177.225 175.328 -0.087 0.000 1.079 23 H CA 1.940 57.928 56.048 -0.099 0.000 1.322 23 H CB -0.250 29.425 29.762 -0.144 0.000 1.388 23 H HN 0.477 nan 8.280 nan 0.000 0.538 24 E N 2.044 121.871 120.200 -0.622 0.000 2.265 24 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 24 E C 1.964 178.479 176.600 -0.141 0.000 0.996 24 E CA 1.621 57.825 56.400 -0.327 0.000 0.832 24 E CB -0.552 nan 29.700 nan 0.000 0.756 24 E HN 0.597 nan 8.360 nan 0.000 0.491 25 M N -0.592 118.932 119.600 -0.127 0.000 2.541 25 M HA 0.321 4.801 4.480 -0.000 0.000 0.252 25 M C 0.755 177.026 176.300 -0.048 0.000 1.125 25 M CA 0.387 55.644 55.300 -0.072 0.000 1.091 25 M CB -0.356 32.207 32.600 -0.063 0.000 1.420 25 M HN 0.196 nan 8.290 nan 0.000 0.486 26 L N -0.096 121.100 121.223 -0.046 0.000 2.376 26 L HA 0.425 4.765 4.340 -0.000 0.000 0.267 26 L C 0.070 176.917 176.870 -0.037 0.000 1.035 26 L CA -0.712 54.106 54.840 -0.036 0.000 0.800 26 L CB 1.110 43.147 42.059 -0.037 0.000 1.290 26 L HN 0.056 nan 8.230 nan 0.000 0.462 27 E N -0.898 119.279 120.200 -0.039 0.000 2.369 27 E HA 0.493 4.843 4.350 -0.000 0.000 0.270 27 E C -0.130 176.445 176.600 -0.041 0.000 0.909 27 E CA -0.329 56.049 56.400 -0.036 0.000 0.775 27 E CB 2.110 31.796 29.700 -0.023 0.000 1.270 27 E HN 0.754 nan 8.360 nan 0.000 0.445 28 G N 2.282 111.066 108.800 -0.027 0.000 2.614 28 G HA2 -0.399 3.560 3.960 -0.000 0.000 0.303 28 G HA3 -0.399 3.560 3.960 -0.000 0.000 0.303 28 G C 0.631 175.544 174.900 0.021 0.000 1.270 28 G CA 0.649 45.747 45.100 -0.004 0.000 0.988 28 G HN 0.629 nan 8.290 nan 0.000 0.551 29 N N 1.591 120.308 118.700 0.028 0.000 2.364 29 N HA -0.036 4.704 4.740 -0.000 0.000 0.183 29 N C 1.911 177.476 175.510 0.092 0.000 1.022 29 N CA 1.494 54.611 53.050 0.111 0.000 0.883 29 N CB -0.257 38.225 38.487 -0.008 0.000 0.965 29 N HN 0.612 nan 8.380 nan 0.000 0.438 30 E N 0.818 121.022 120.200 0.006 0.000 2.333 30 E HA -0.088 4.262 4.350 -0.000 0.000 0.198 30 E C 1.601 178.166 176.600 -0.059 0.000 1.007 30 E CA 0.339 56.737 56.400 -0.003 0.000 0.845 30 E CB -0.154 29.540 29.700 -0.011 0.000 0.766 30 E HN 0.456 nan 8.360 nan 0.000 0.507 31 R N -0.290 120.085 120.500 -0.207 0.000 2.189 31 R HA -0.039 4.301 4.340 -0.000 0.000 0.223 31 R C 0.256 176.263 176.300 -0.487 0.000 1.092 31 R CA 0.683 56.541 56.100 -0.403 0.000 0.989 31 R CB 0.019 29.890 30.300 -0.714 0.000 0.876 31 R HN 0.147 nan 8.270 nan 0.000 0.457 32 Y N 0.371 120.686 120.300 0.025 0.000 2.528 32 Y HA 0.320 4.870 4.550 -0.000 0.000 0.335 32 Y C 0.105 176.015 175.900 0.017 0.000 1.093 32 Y CA -1.430 56.672 58.100 0.004 0.000 1.134 32 Y CB 1.285 39.735 38.460 -0.017 0.000 1.253 32 Y HN -0.012 nan 8.280 nan 0.000 0.478 33 E N -0.089 120.202 120.200 0.151 0.000 2.413 33 E HA 0.822 5.171 4.350 -0.000 0.000 0.277 33 E C -0.769 175.682 176.600 -0.248 0.000 0.958 33 E CA -1.245 55.194 56.400 0.065 0.000 0.779 33 E CB 2.608 32.427 29.700 0.198 0.000 1.278 33 E HN 0.923 nan 8.360 nan 0.000 0.456 34 G N 0.118 108.517 108.800 -0.669 0.000 2.369 34 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.307 34 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.307 34 G C -0.629 173.534 174.900 -1.228 0.000 1.327 34 G CA -0.327 43.869 45.100 -1.507 0.000 0.963 34 G HN 0.603 nan 8.290 nan 0.000 0.590 35 Y N -0.059 119.408 120.300 -1.388 0.000 2.081 35 Y HA -0.155 4.395 4.550 -0.000 0.000 0.280 35 Y C 2.992 178.803 175.900 -0.148 0.000 1.163 35 Y CA 3.164 60.960 58.100 -0.506 0.000 1.135 35 Y CB -0.443 37.963 38.460 -0.091 0.000 0.970 35 Y HN 0.555 nan 8.280 nan 0.000 0.498 36 C N -1.099 118.295 119.300 0.158 0.000 2.446 36 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 36 C C 2.784 177.728 174.990 -0.076 0.000 1.366 36 C CA 0.816 59.868 59.018 0.057 0.000 1.763 36 C CB -1.126 26.670 27.740 0.093 0.000 1.929 36 C HN 0.506 nan 8.230 nan 0.000 0.509 37 V N 1.140 121.001 119.914 -0.088 0.000 2.358 37 V HA -0.179 3.940 4.120 -0.000 0.000 0.246 37 V C 2.097 178.186 176.094 -0.007 0.000 1.047 37 V CA 2.161 64.448 62.300 -0.022 0.000 1.035 37 V CB -0.615 31.210 31.823 0.004 0.000 0.658 37 V HN 0.445 nan 8.190 nan 0.000 0.452 38 D N -0.135 120.245 120.400 -0.033 0.000 2.117 38 D HA -0.132 4.507 4.640 -0.000 0.000 0.198 38 D C 1.924 178.164 176.300 -0.100 0.000 0.982 38 D CA 1.032 55.034 54.000 0.002 0.000 0.828 38 D CB -0.314 40.541 40.800 0.092 0.000 0.967 38 D HN 0.312 nan 8.370 nan 0.000 0.464 39 L N 0.876 121.968 121.223 -0.218 0.000 2.046 39 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 39 L C 2.080 178.817 176.870 -0.221 0.000 1.077 39 L CA 1.645 56.325 54.840 -0.267 0.000 0.747 39 L CB -0.840 40.982 42.059 -0.395 0.000 0.896 39 L HN -0.023 nan 8.230 nan 0.000 0.432 40 A N -0.471 122.224 122.820 -0.209 0.000 1.908 40 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 40 A C 2.463 179.789 177.584 -0.431 0.000 1.181 40 A CA 1.927 53.780 52.037 -0.307 0.000 0.627 40 A CB -1.185 17.663 19.000 -0.254 0.000 0.818 40 A HN 0.570 nan 8.150 nan 0.000 0.445 41 A N -0.663 122.042 122.820 -0.192 0.000 1.902 41 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 41 A C 1.997 179.510 177.584 -0.118 0.000 1.181 41 A CA 1.724 53.721 52.037 -0.066 0.000 0.623 41 A CB -0.389 18.659 19.000 0.081 0.000 0.818 41 A HN 0.471 nan 8.150 nan 0.000 0.443 42 E N -0.132 120.010 120.200 -0.096 0.000 2.072 42 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 42 E C 2.014 178.602 176.600 -0.019 0.000 0.982 42 E CA 0.932 57.324 56.400 -0.013 0.000 0.803 42 E CB -0.358 29.340 29.700 -0.003 0.000 0.755 42 E HN 0.721 nan 8.360 nan 0.000 0.453 43 I N 1.141 121.620 120.570 -0.150 0.000 2.226 43 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 43 I C 2.486 178.370 176.117 -0.388 0.000 1.100 43 I CA 1.112 62.311 61.300 -0.168 0.000 1.374 43 I CB -0.319 37.599 38.000 -0.136 0.000 1.057 43 I HN -0.002 nan 8.210 nan 0.000 0.413 44 A N 0.500 122.913 122.820 -0.678 0.000 1.902 44 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 44 A C 2.358 179.528 177.584 -0.689 0.000 1.181 44 A CA 1.597 52.879 52.037 -1.259 0.000 0.623 44 A CB -0.429 18.015 19.000 -0.927 0.000 0.818 44 A HN 0.293 nan 8.150 nan 0.000 0.443 45 K N -1.263 118.930 120.400 -0.345 0.000 2.025 45 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 45 K C 1.941 178.377 176.600 -0.272 0.000 1.049 45 K CA 1.404 57.539 56.287 -0.253 0.000 0.933 45 K CB -0.296 32.074 32.500 -0.216 0.000 0.714 45 K HN 0.633 nan 8.250 nan 0.000 0.438 46 H N -0.971 117.993 119.070 -0.177 0.000 2.495 46 H HA -0.032 4.524 4.556 -0.000 0.000 0.287 46 H C 1.921 177.192 175.328 -0.096 0.000 1.033 46 H CA 0.925 56.907 56.048 -0.111 0.000 1.307 46 H CB 0.217 29.927 29.762 -0.087 0.000 1.401 46 H HN 0.262 nan 8.280 nan 0.000 0.555 47 C N -0.556 118.708 119.300 -0.060 0.000 2.735 47 C HA 0.267 4.726 4.460 -0.000 0.000 0.271 47 C C 1.589 176.590 174.990 0.018 0.000 1.281 47 C CA 0.588 59.614 59.018 0.014 0.000 1.719 47 C CB -0.205 27.610 27.740 0.125 0.000 2.024 47 C HN 0.780 nan 8.230 nan 0.000 0.566 48 G N 1.746 110.477 108.800 -0.116 0.000 2.291 48 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.271 48 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.271 48 G C -0.383 174.564 174.900 0.079 0.000 1.099 48 G CA 0.379 45.456 45.100 -0.039 0.000 0.919 48 G HN 0.767 nan 8.290 nan 0.000 0.496 49 F N -1.718 118.259 119.950 0.044 0.000 2.599 49 F HA 0.891 5.417 4.527 -0.000 0.000 0.311 49 F C -0.247 175.634 175.800 0.136 0.000 1.076 49 F CA -2.088 55.952 58.000 0.066 0.000 0.937 49 F CB 1.013 40.043 39.000 0.051 0.000 1.282 49 F HN 0.085 nan 8.300 nan 0.000 0.460 50 K N 1.459 122.122 120.400 0.438 0.000 2.098 50 K HA 0.657 4.976 4.320 -0.000 0.000 0.261 50 K C -1.294 175.614 176.600 0.513 0.000 0.987 50 K CA -0.442 56.050 56.287 0.342 0.000 0.916 50 K CB 1.425 34.012 32.500 0.145 0.000 1.039 50 K HN 0.833 nan 8.250 nan 0.000 0.455 51 Y N -1.762 118.669 120.300 0.218 0.000 2.625 51 Y HA 0.669 5.219 4.550 -0.000 0.000 0.338 51 Y C -0.802 175.160 175.900 0.103 0.000 1.123 51 Y CA -1.574 56.639 58.100 0.189 0.000 1.046 51 Y CB 1.576 40.224 38.460 0.313 0.000 1.299 51 Y HN 0.520 nan 8.280 nan 0.000 0.464 52 K N 2.861 123.326 120.400 0.109 0.000 2.463 52 K HA 0.553 4.873 4.320 -0.000 0.000 0.255 52 K C -1.847 174.823 176.600 0.115 0.000 0.942 52 K CA -0.579 55.722 56.287 0.022 0.000 0.814 52 K CB 1.182 33.693 32.500 0.018 0.000 1.122 52 K HN 0.901 nan 8.250 nan 0.000 0.425 53 L N 3.944 125.237 121.223 0.116 0.000 2.331 53 L HA 0.311 4.651 4.340 -0.000 0.000 0.278 53 L C 0.257 177.123 176.870 -0.007 0.000 1.106 53 L CA -0.271 54.611 54.840 0.072 0.000 0.824 53 L CB 1.161 43.247 42.059 0.045 0.000 1.142 53 L HN 0.768 nan 8.230 nan 0.000 0.443 54 T N 0.756 115.271 114.554 -0.065 0.000 2.893 54 T HA 0.572 4.921 4.350 -0.000 0.000 0.293 54 T C -0.419 174.200 174.700 -0.134 0.000 1.027 54 T CA -0.855 61.206 62.100 -0.067 0.000 0.988 54 T CB 1.808 70.661 68.868 -0.024 0.000 1.043 54 T HN 0.162 nan 8.240 nan 0.000 0.461 55 I N 3.227 123.718 120.570 -0.131 0.000 2.371 55 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 55 I C 1.081 177.144 176.117 -0.090 0.000 1.028 55 I CA -0.974 60.239 61.300 -0.144 0.000 1.345 55 I CB 1.223 39.150 38.000 -0.122 0.000 1.407 55 I HN 0.675 nan 8.210 nan 0.000 0.501 56 V N 7.706 127.559 119.914 -0.103 0.000 2.584 56 V HA 0.007 4.126 4.120 -0.000 0.000 0.303 56 V C 1.625 177.689 176.094 -0.051 0.000 1.035 56 V CA 0.967 63.222 62.300 -0.075 0.000 1.172 56 V CB 0.956 32.721 31.823 -0.098 0.000 0.896 56 V HN 1.043 nan 8.190 nan 0.000 0.486 57 G N 5.093 113.877 108.800 -0.026 0.000 2.476 57 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 57 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 57 G C 0.875 175.769 174.900 -0.010 0.000 1.164 57 G CA 0.973 46.064 45.100 -0.013 0.000 0.768 57 G HN 1.028 nan 8.290 nan 0.000 0.560 58 D N -0.475 119.922 120.400 -0.005 0.000 2.340 58 D HA 0.224 4.864 4.640 -0.000 0.000 0.220 58 D C 1.696 177.993 176.300 -0.006 0.000 1.039 58 D CA 0.477 54.478 54.000 0.003 0.000 0.866 58 D CB -0.731 40.081 40.800 0.020 0.000 0.913 58 D HN 0.510 nan 8.370 nan 0.000 0.523 59 G N 0.305 109.085 108.800 -0.034 0.000 2.233 59 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.270 59 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.270 59 G C 0.058 174.915 174.900 -0.072 0.000 1.011 59 G CA 0.663 45.726 45.100 -0.061 0.000 0.762 59 G HN 0.507 nan 8.290 nan 0.000 0.511 60 K N -1.877 118.489 120.400 -0.057 0.000 2.238 60 K HA 0.620 4.940 4.320 -0.000 0.000 0.239 60 K C 0.614 177.167 176.600 -0.079 0.000 0.987 60 K CA -1.083 55.203 56.287 -0.002 0.000 0.857 60 K CB 1.100 33.648 32.500 0.080 0.000 1.154 60 K HN -0.003 nan 8.250 nan 0.000 0.439 61 Y N 0.327 120.663 120.300 0.060 0.000 2.201 61 Y HA 0.122 4.672 4.550 -0.000 0.000 0.292 61 Y C 1.065 177.022 175.900 0.096 0.000 1.119 61 Y CA 0.979 59.114 58.100 0.058 0.000 1.127 61 Y CB 0.577 39.071 38.460 0.056 0.000 1.019 61 Y HN 0.781 nan 8.280 nan 0.000 0.514 62 G N -0.664 108.315 108.800 0.299 0.000 2.177 62 G HA2 0.491 4.451 3.960 -0.000 0.000 0.202 62 G HA3 0.491 4.451 3.960 -0.000 0.000 0.202 62 G C -1.758 173.372 174.900 0.384 0.000 1.581 62 G CA -0.447 44.845 45.100 0.319 0.000 0.983 62 G HN 0.439 nan 8.290 nan 0.000 0.689 63 A N 2.237 125.261 122.820 0.340 0.000 2.594 63 A HA 0.931 5.251 4.320 -0.000 0.000 0.295 63 A C -0.324 177.122 177.584 -0.230 0.000 1.071 63 A CA -0.727 51.377 52.037 0.111 0.000 0.685 63 A CB 1.793 20.817 19.000 0.040 0.000 1.285 63 A HN 1.132 nan 8.150 nan 0.000 0.405 64 R N 0.974 120.986 120.500 -0.813 0.000 2.404 64 R HA 0.363 4.703 4.340 -0.000 0.000 0.291 64 R C -1.121 174.903 176.300 -0.459 0.000 1.025 64 R CA -0.438 55.044 56.100 -1.031 0.000 0.991 64 R CB 0.877 30.201 30.300 -1.627 0.000 1.053 64 R HN 0.769 nan 8.270 nan 0.000 0.479 65 D N 3.126 123.338 120.400 -0.313 0.000 2.359 65 D HA 0.167 4.807 4.640 -0.000 0.000 0.230 65 D C -0.931 175.277 176.300 -0.154 0.000 1.118 65 D CA -0.201 53.696 54.000 -0.171 0.000 0.844 65 D CB 1.301 42.041 40.800 -0.100 0.000 1.059 65 D HN 0.646 nan 8.370 nan 0.000 0.493 66 A N 3.329 126.073 122.820 -0.127 0.000 2.491 66 A HA 0.480 4.800 4.320 -0.000 0.000 0.261 66 A C 1.068 178.615 177.584 -0.062 0.000 1.101 66 A CA 1.117 53.099 52.037 -0.093 0.000 0.772 66 A CB -0.292 18.665 19.000 -0.072 0.000 1.043 66 A HN 0.913 nan 8.150 nan 0.000 0.501 67 D N 0.684 121.053 120.400 -0.051 0.000 2.298 67 D HA -0.233 4.407 4.640 -0.000 0.000 0.255 67 D C 1.487 177.770 176.300 -0.029 0.000 0.710 67 D CA 1.382 55.362 54.000 -0.033 0.000 1.585 67 D CB -1.671 nan 40.800 nan 0.000 1.372 67 D HN 1.061 nan 8.370 nan 0.000 0.725 68 T N -0.486 114.047 114.554 -0.036 0.000 3.014 68 T HA 0.331 4.680 4.350 -0.000 0.000 0.263 68 T C 2.064 176.751 174.700 -0.022 0.000 1.078 68 T CA 4.050 66.134 62.100 -0.026 0.000 1.135 68 T CB -0.595 68.255 68.868 -0.029 0.000 0.895 68 T HN 2.044 nan 8.240 nan 0.000 0.480 69 K N 0.199 120.567 120.400 -0.053 0.000 3.209 69 K HA -0.165 4.155 4.320 -0.000 0.000 0.289 69 K C 0.157 176.739 176.600 -0.029 0.000 1.191 69 K CA 1.489 57.735 56.287 -0.068 0.000 0.851 69 K CB -3.054 29.440 32.500 -0.010 0.000 1.242 69 K HN 0.694 nan 8.250 nan 0.000 0.480 70 I N -0.143 120.417 120.570 -0.015 0.000 2.331 70 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 70 I C 0.710 176.895 176.117 0.113 0.000 0.998 70 I CA -1.022 60.351 61.300 0.123 0.000 1.267 70 I CB 1.114 39.146 38.000 0.052 0.000 1.386 70 I HN 0.359 nan 8.210 nan 0.000 0.476 71 W N 6.315 127.783 121.300 0.280 0.000 2.272 71 W HA 0.194 4.853 4.660 -0.000 0.000 0.318 71 W C 0.472 177.117 176.519 0.209 0.000 1.255 71 W CA -0.050 57.404 57.345 0.181 0.000 1.200 71 W CB 0.592 30.093 29.460 0.068 0.000 1.170 71 W HN 0.527 nan 8.180 nan 0.000 0.549 72 N N 1.453 120.367 118.700 0.357 0.000 2.813 72 N HA 0.789 5.529 4.740 -0.000 0.000 0.320 72 N C 0.550 176.193 175.510 0.221 0.000 1.315 72 N CA -0.011 53.180 53.050 0.235 0.000 0.871 72 N CB -0.077 38.490 38.487 0.135 0.000 1.241 72 N HN 0.687 nan 8.380 nan 0.000 0.602 73 G N -0.722 108.159 108.800 0.135 0.000 2.601 73 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.261 73 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.261 73 G C 0.639 175.573 174.900 0.056 0.000 1.289 73 G CA 0.542 45.693 45.100 0.085 0.000 0.920 73 G HN 0.669 nan 8.290 nan 0.000 0.571 74 M N -0.592 119.012 119.600 0.007 0.000 2.159 74 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 74 M C 2.798 179.078 176.300 -0.034 0.000 1.063 74 M CA 1.964 57.247 55.300 -0.029 0.000 1.110 74 M CB -0.550 32.014 32.600 -0.060 0.000 1.374 74 M HN 0.382 nan 8.290 nan 0.000 0.411 75 V N 0.375 120.285 119.914 -0.007 0.000 2.287 75 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 75 V C 2.598 178.608 176.094 -0.139 0.000 1.053 75 V CA 2.257 64.481 62.300 -0.126 0.000 1.027 75 V CB -1.704 30.047 31.823 -0.119 0.000 0.646 75 V HN 0.633 nan 8.190 nan 0.000 0.447 76 G N -0.574 108.263 108.800 0.062 0.000 2.442 76 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.219 76 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.219 76 G C 1.440 176.413 174.900 0.122 0.000 1.141 76 G CA 0.824 46.022 45.100 0.163 0.000 0.763 76 G HN 0.593 nan 8.290 nan 0.000 0.554 77 E N -0.002 120.236 120.200 0.064 0.000 2.150 77 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 77 E C 2.509 179.089 176.600 -0.032 0.000 0.985 77 E CA 0.398 56.823 56.400 0.042 0.000 0.814 77 E CB -0.115 29.589 29.700 0.007 0.000 0.752 77 E HN 0.428 nan 8.360 nan 0.000 0.466 78 L N 0.311 121.464 121.223 -0.115 0.000 2.095 78 L HA -0.104 4.236 4.340 -0.000 0.000 0.204 78 L C 2.477 179.206 176.870 -0.236 0.000 1.080 78 L CA 0.468 55.203 54.840 -0.175 0.000 0.759 78 L CB -0.317 41.603 42.059 -0.232 0.000 0.914 78 L HN 0.004 nan 8.230 nan 0.000 0.439 79 V N -0.864 118.833 119.914 -0.362 0.000 2.343 79 V HA -0.294 3.825 4.120 -0.000 0.000 0.247 79 V C 1.840 177.618 176.094 -0.526 0.000 1.051 79 V CA 1.791 63.761 62.300 -0.550 0.000 1.036 79 V CB -0.632 30.678 31.823 -0.854 0.000 0.654 79 V HN 0.363 nan 8.190 nan 0.000 0.451 80 Y N 0.265 120.539 120.300 -0.042 0.000 2.461 80 Y HA 0.455 5.004 4.550 -0.000 0.000 0.277 80 Y C 1.831 177.713 175.900 -0.030 0.000 1.182 80 Y CA 0.110 58.199 58.100 -0.019 0.000 1.276 80 Y CB -0.284 38.179 38.460 0.006 0.000 1.087 80 Y HN 0.316 nan 8.280 nan 0.000 0.519 81 G N 0.105 108.918 108.800 0.021 0.000 2.147 81 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 81 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 81 G C 1.254 176.160 174.900 0.010 0.000 1.005 81 G CA 0.379 45.480 45.100 0.001 0.000 0.713 81 G HN 0.226 nan 8.290 nan 0.000 0.515 82 K N -0.349 120.066 120.400 0.025 0.000 2.361 82 K HA 0.526 4.846 4.320 -0.000 0.000 0.196 82 K C 1.181 177.774 176.600 -0.011 0.000 1.039 82 K CA 1.215 57.512 56.287 0.017 0.000 1.001 82 K CB 0.384 32.906 32.500 0.037 0.000 0.795 82 K HN 1.148 nan 8.250 nan 0.000 0.495 83 A N 0.626 123.426 122.820 -0.032 0.000 2.498 83 A HA 0.448 4.767 4.320 -0.000 0.000 0.298 83 A C -0.457 177.079 177.584 -0.080 0.000 1.075 83 A CA -0.647 51.359 52.037 -0.052 0.000 0.714 83 A CB 1.220 20.187 19.000 -0.055 0.000 1.299 83 A HN -0.061 nan 8.150 nan 0.000 0.407 84 D N 0.029 120.372 120.400 -0.095 0.000 2.366 84 D HA 0.215 4.855 4.640 -0.000 0.000 0.205 84 D C 0.084 176.294 176.300 -0.151 0.000 1.022 84 D CA 1.102 55.024 54.000 -0.130 0.000 0.868 84 D CB 0.804 41.509 40.800 -0.158 0.000 0.953 84 D HN 0.486 nan 8.370 nan 0.000 0.514 85 I N -0.393 120.099 120.570 -0.131 0.000 2.882 85 I HA 0.431 4.601 4.170 -0.000 0.000 0.298 85 I C -2.100 173.961 176.117 -0.093 0.000 1.462 85 I CA -0.807 60.419 61.300 -0.123 0.000 1.000 85 I CB 2.125 40.047 38.000 -0.130 0.000 1.340 85 I HN -0.202 nan 8.210 nan 0.000 0.462 86 A N 7.567 130.336 122.820 -0.086 0.000 2.330 86 A HA 0.812 5.132 4.320 -0.000 0.000 0.313 86 A C -1.177 176.393 177.584 -0.022 0.000 1.124 86 A CA -0.414 51.585 52.037 -0.063 0.000 0.774 86 A CB 0.837 19.792 19.000 -0.074 0.000 1.198 86 A HN 0.549 nan 8.150 nan 0.000 0.465 87 I N 2.483 123.032 120.570 -0.035 0.000 2.466 87 I HA 0.616 4.786 4.170 -0.000 0.000 0.279 87 I C 0.204 176.296 176.117 -0.041 0.000 1.033 87 I CA 0.062 61.339 61.300 -0.038 0.000 1.123 87 I CB 1.299 39.246 38.000 -0.089 0.000 1.237 87 I HN 0.834 nan 8.210 nan 0.000 0.460 88 A N 7.613 130.441 122.820 0.012 0.000 2.511 88 A HA 0.696 5.016 4.320 -0.000 0.000 0.293 88 A C -2.820 174.688 177.584 -0.126 0.000 1.098 88 A CA -0.866 51.129 52.037 -0.070 0.000 0.643 88 A CB 1.238 20.175 19.000 -0.105 0.000 1.302 88 A HN 0.346 nan 8.150 nan 0.000 0.446 89 P HA 0.297 nan 4.420 nan 0.000 0.230 89 P C -0.868 175.947 177.300 -0.807 0.000 1.791 89 P CA 0.177 62.486 63.100 -1.319 0.000 1.020 89 P CB -0.370 30.307 31.700 -1.706 0.000 1.977 90 L N 2.248 123.311 121.223 -0.268 0.000 2.257 90 L HA 0.336 4.676 4.340 -0.000 0.000 0.290 90 L C 0.084 177.039 176.870 0.142 0.000 1.044 90 L CA 0.081 54.978 54.840 0.095 0.000 0.810 90 L CB 0.863 43.083 42.059 0.269 0.000 1.193 90 L HN -0.037 nan 8.230 nan 0.000 0.425 91 T N 6.411 121.032 114.554 0.111 0.000 2.870 91 T HA 0.319 4.669 4.350 -0.000 0.000 0.300 91 T C 0.545 175.076 174.700 -0.283 0.000 0.989 91 T CA 0.063 62.163 62.100 0.000 0.000 1.139 91 T CB 0.019 68.870 68.868 -0.028 0.000 0.920 91 T HN 0.407 nan 8.240 nan 0.000 0.537 92 I N 4.570 124.793 120.570 -0.577 0.000 2.436 92 I HA 0.208 4.378 4.170 -0.000 0.000 0.289 92 I C 1.109 176.952 176.117 -0.457 0.000 1.083 92 I CA -0.078 60.605 61.300 -1.029 0.000 1.372 92 I CB 0.097 37.589 38.000 -0.848 0.000 1.408 92 I HN 0.712 nan 8.210 nan 0.000 0.516 93 T N 2.743 117.134 114.554 -0.272 0.000 2.901 93 T HA 0.330 4.680 4.350 -0.000 0.000 0.293 93 T C 0.499 175.206 174.700 0.011 0.000 1.084 93 T CA -0.892 61.161 62.100 -0.077 0.000 1.008 93 T CB 1.892 70.763 68.868 0.006 0.000 1.170 93 T HN 0.363 nan 8.240 nan 0.000 0.509 94 L N 2.597 123.831 121.223 0.018 0.000 1.989 94 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 94 L C 2.699 179.625 176.870 0.093 0.000 1.071 94 L CA 2.656 57.522 54.840 0.044 0.000 0.749 94 L CB -1.008 41.066 42.059 0.025 0.000 0.890 94 L HN 0.789 nan 8.230 nan 0.000 0.431 95 V N -2.297 117.693 119.914 0.126 0.000 2.469 95 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 95 V C 2.571 178.821 176.094 0.259 0.000 1.064 95 V CA 2.021 64.451 62.300 0.217 0.000 1.066 95 V CB -1.109 30.873 31.823 0.264 0.000 0.667 95 V HN 0.490 nan 8.190 nan 0.000 0.461 96 R N 0.288 120.913 120.500 0.207 0.000 2.075 96 R HA -0.045 4.294 4.340 -0.000 0.000 0.226 96 R C 2.418 178.750 176.300 0.054 0.000 1.114 96 R CA 1.377 57.521 56.100 0.072 0.000 0.972 96 R CB -0.356 30.107 30.300 0.272 0.000 0.869 96 R HN 0.580 nan 8.270 nan 0.000 0.437 97 E N 1.317 121.638 120.200 0.201 0.000 2.267 97 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 97 E C 1.188 177.811 176.600 0.039 0.000 0.998 97 E CA 1.263 57.767 56.400 0.173 0.000 0.830 97 E CB 0.101 29.903 29.700 0.169 0.000 0.751 97 E HN 0.320 nan 8.360 nan 0.000 0.491 98 E N -0.964 119.253 120.200 0.029 0.000 2.274 98 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 98 E C 1.635 178.204 176.600 -0.051 0.000 0.996 98 E CA 1.139 57.547 56.400 0.013 0.000 0.840 98 E CB 0.379 30.119 29.700 0.067 0.000 0.772 98 E HN 0.374 nan 8.360 nan 0.000 0.491 99 V N -1.729 118.090 119.914 -0.159 0.000 3.604 99 V HA 0.292 4.412 4.120 -0.000 0.000 0.277 99 V C 0.614 176.503 176.094 -0.342 0.000 1.399 99 V CA -0.363 61.768 62.300 -0.281 0.000 1.034 99 V CB -0.253 31.265 31.823 -0.508 0.000 0.824 99 V HN 0.112 nan 8.190 nan 0.000 0.439 100 I N -2.977 117.392 120.570 -0.334 0.000 3.191 100 I HA 0.747 4.917 4.170 -0.000 0.000 0.313 100 I C -1.631 174.297 176.117 -0.315 0.000 1.193 100 I CA -0.809 60.268 61.300 -0.372 0.000 0.968 100 I CB 2.233 39.917 38.000 -0.527 0.000 1.262 100 I HN -0.207 nan 8.210 nan 0.000 0.456 101 D N 1.945 122.159 120.400 -0.310 0.000 2.193 101 D HA 0.575 5.214 4.640 -0.000 0.000 0.249 101 D C -1.328 174.799 176.300 -0.288 0.000 1.034 101 D CA 0.289 54.174 54.000 -0.192 0.000 0.902 101 D CB 1.892 42.625 40.800 -0.112 0.000 1.182 101 D HN 0.299 nan 8.370 nan 0.000 0.436 102 F N 0.352 120.285 119.950 -0.029 0.000 2.551 102 F HA 0.248 4.775 4.527 -0.000 0.000 0.316 102 F C 0.965 176.772 175.800 0.013 0.000 1.089 102 F CA -0.793 57.204 58.000 -0.004 0.000 0.915 102 F CB 1.583 40.579 39.000 -0.008 0.000 1.186 102 F HN 0.147 nan 8.300 nan 0.000 0.456 103 S N 2.182 118.042 115.700 0.266 0.000 2.634 103 S HA 0.430 4.900 4.470 -0.000 0.000 0.261 103 S C -0.070 174.624 174.600 0.156 0.000 1.271 103 S CA -1.018 57.286 58.200 0.173 0.000 0.985 103 S CB 0.636 63.942 63.200 0.175 0.000 0.968 103 S HN 0.386 nan 8.310 nan 0.000 0.568 104 K N 1.936 122.398 120.400 0.104 0.000 2.380 104 K HA 0.251 4.571 4.320 -0.000 0.000 0.267 104 K C -2.275 174.369 176.600 0.074 0.000 0.990 104 K CA -1.717 54.606 56.287 0.061 0.000 0.946 104 K CB -0.405 32.121 32.500 0.044 0.000 0.937 104 K HN 0.548 nan 8.250 nan 0.000 0.491 105 P HA -0.033 nan 4.420 nan 0.000 0.266 105 P C 0.091 177.408 177.300 0.028 0.000 1.195 105 P CA 0.164 63.221 63.100 -0.072 0.000 0.768 105 P CB 0.150 31.745 31.700 -0.175 0.000 0.838 106 F N 0.795 120.793 119.950 0.080 0.000 2.721 106 F HA 0.531 5.058 4.527 -0.000 0.000 0.301 106 F C 0.491 176.361 175.800 0.116 0.000 1.096 106 F CA -0.541 57.525 58.000 0.111 0.000 1.308 106 F CB 0.204 39.304 39.000 0.167 0.000 1.086 106 F HN 0.118 nan 8.300 nan 0.000 0.587 107 M N 0.796 120.237 119.600 -0.266 0.000 2.325 107 M HA 0.468 4.948 4.480 -0.000 0.000 0.285 107 M C -1.635 174.435 176.300 -0.383 0.000 1.119 107 M CA -0.255 54.911 55.300 -0.223 0.000 0.959 107 M CB 1.980 34.492 32.600 -0.146 0.000 1.737 107 M HN -0.101 nan 8.290 nan 0.000 0.486 108 S N 5.562 121.090 115.700 -0.285 0.000 2.489 108 S HA 0.880 5.349 4.470 -0.000 0.000 0.291 108 S C -0.886 173.513 174.600 -0.335 0.000 1.151 108 S CA -0.784 57.235 58.200 -0.303 0.000 1.082 108 S CB 1.286 64.371 63.200 -0.193 0.000 1.019 108 S HN 0.592 nan 8.310 nan 0.000 0.492 109 L N -0.180 120.813 121.223 -0.383 0.000 2.828 109 L HA 1.045 5.385 4.340 -0.000 0.000 0.264 109 L C -0.378 176.311 176.870 -0.302 0.000 1.106 109 L CA -0.802 53.835 54.840 -0.338 0.000 0.955 109 L CB 0.887 42.684 42.059 -0.436 0.000 1.558 109 L HN 0.773 nan 8.230 nan 0.000 0.386 110 G N -0.322 108.323 108.800 -0.258 0.000 2.646 110 G HA2 0.582 4.542 3.960 -0.000 0.000 0.291 110 G HA3 0.582 4.542 3.960 -0.000 0.000 0.291 110 G C -1.331 173.411 174.900 -0.263 0.000 1.445 110 G CA -0.829 44.107 45.100 -0.274 0.000 0.814 110 G HN 0.637 nan 8.290 nan 0.000 0.495 111 I N 1.493 121.844 120.570 -0.366 0.000 2.692 111 I HA 0.342 4.512 4.170 -0.000 0.000 0.284 111 I C 0.884 176.874 176.117 -0.213 0.000 1.159 111 I CA 0.308 61.409 61.300 -0.331 0.000 1.423 111 I CB 1.161 38.822 38.000 -0.565 0.000 1.380 111 I HN 0.626 nan 8.210 nan 0.000 0.580 112 S N 6.065 121.690 115.700 -0.125 0.000 2.685 112 S HA 0.703 5.173 4.470 -0.000 0.000 0.282 112 S C -0.804 173.772 174.600 -0.040 0.000 1.159 112 S CA -0.970 57.191 58.200 -0.064 0.000 0.833 112 S CB 1.808 64.990 63.200 -0.030 0.000 1.151 112 S HN 0.401 nan 8.310 nan 0.000 0.485 113 I N 1.533 122.094 120.570 -0.014 0.000 2.354 113 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 113 I C -0.338 175.793 176.117 0.022 0.000 0.989 113 I CA -0.480 60.814 61.300 -0.011 0.000 1.188 113 I CB 1.709 39.698 38.000 -0.019 0.000 1.342 113 I HN 0.634 nan 8.210 nan 0.000 0.457 114 M N 8.602 128.233 119.600 0.050 0.000 2.227 114 M HA 0.627 5.107 4.480 -0.000 0.000 0.335 114 M C -1.152 175.202 176.300 0.091 0.000 1.053 114 M CA -0.515 54.845 55.300 0.101 0.000 0.973 114 M CB 1.290 34.003 32.600 0.189 0.000 1.623 114 M HN 0.627 nan 8.290 nan 0.000 0.434 115 I N 1.073 121.686 120.570 0.072 0.000 3.002 115 I HA 0.670 4.840 4.170 -0.000 0.000 0.310 115 I C -1.061 175.097 176.117 0.069 0.000 1.087 115 I CA -1.211 60.125 61.300 0.061 0.000 1.017 115 I CB 1.792 39.812 38.000 0.034 0.000 1.226 115 I HN 0.590 nan 8.210 nan 0.000 0.443 116 K N 2.779 123.220 120.400 0.068 0.000 2.249 116 K HA 0.286 4.605 4.320 -0.000 0.000 0.280 116 K C -0.538 176.089 176.600 0.045 0.000 1.033 116 K CA -0.113 56.211 56.287 0.061 0.000 0.946 116 K CB 0.771 33.310 32.500 0.065 0.000 1.005 116 K HN 0.564 nan 8.250 nan 0.000 0.469 117 K N 2.376 122.799 120.400 0.039 0.000 2.524 117 K HA 0.050 4.370 4.320 -0.000 0.000 0.279 117 K C 0.775 177.391 176.600 0.027 0.000 0.993 117 K CA 1.264 57.570 56.287 0.031 0.000 1.030 117 K CB 0.133 32.650 32.500 0.027 0.000 0.891 117 K HN 0.932 nan 8.250 nan 0.000 0.488 118 G N 2.094 110.907 108.800 0.022 0.000 2.234 118 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.235 118 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.235 118 G C 0.244 175.155 174.900 0.018 0.000 0.997 118 G CA -0.013 45.099 45.100 0.019 0.000 0.623 118 G HN 0.583 nan 8.290 nan 0.000 0.514 119 T N 4.291 118.858 114.554 0.021 0.000 2.867 119 T HA 0.429 4.778 4.350 -0.000 0.000 0.297 119 T C -1.465 173.241 174.700 0.010 0.000 0.989 119 T CA 0.439 62.551 62.100 0.019 0.000 1.159 119 T CB 1.484 70.366 68.868 0.023 0.000 0.928 119 T HN 0.260 nan 8.240 nan 0.000 0.538 120 P HA 0.271 nan 4.420 nan 0.000 0.226 120 P C -0.880 176.414 177.300 -0.009 0.000 1.783 120 P CA -0.068 63.032 63.100 -0.001 0.000 0.980 120 P CB -0.230 31.470 31.700 -0.000 0.000 1.967 121 I N 0.983 121.546 120.570 -0.012 0.000 2.569 121 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 121 I C 0.960 177.066 176.117 -0.018 0.000 1.088 121 I CA -0.661 60.624 61.300 -0.025 0.000 1.047 121 I CB 1.854 39.830 38.000 -0.040 0.000 1.237 121 I HN 0.089 nan 8.210 nan 0.000 0.421 122 E N 3.432 123.620 120.200 -0.019 0.000 2.676 122 E HA 0.434 4.784 4.350 -0.000 0.000 0.225 122 E C 0.258 176.853 176.600 -0.008 0.000 0.944 122 E CA 0.528 56.922 56.400 -0.010 0.000 1.156 122 E CB 0.757 30.453 29.700 -0.006 0.000 1.117 122 E HN 0.727 nan 8.360 nan 0.000 0.523 123 S N -3.101 112.589 115.700 -0.017 0.000 2.636 123 S HA 0.671 5.141 4.470 -0.000 0.000 0.266 123 S C 1.253 175.846 174.600 -0.011 0.000 1.147 123 S CA 0.135 58.334 58.200 -0.001 0.000 0.815 123 S CB 0.953 64.157 63.200 0.007 0.000 1.119 123 S HN 0.946 nan 8.310 nan 0.000 0.470 124 A N 0.509 123.356 122.820 0.046 0.000 1.969 124 A HA 0.244 4.564 4.320 -0.000 0.000 0.218 124 A C 2.221 179.819 177.584 0.024 0.000 1.169 124 A CA 2.100 54.183 52.037 0.076 0.000 0.635 124 A CB -1.856 17.340 19.000 0.326 0.000 0.810 124 A HN 1.396 nan 8.150 nan 0.000 0.445 125 E N 0.381 120.591 120.200 0.018 0.000 2.110 125 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 125 E C 1.615 178.193 176.600 -0.036 0.000 0.988 125 E CA 1.560 57.952 56.400 -0.013 0.000 0.804 125 E CB -0.834 28.854 29.700 -0.020 0.000 0.745 125 E HN 0.635 nan 8.360 nan 0.000 0.458 126 D N 0.237 120.610 120.400 -0.045 0.000 2.117 126 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 126 D C 2.099 178.341 176.300 -0.097 0.000 0.987 126 D CA 0.965 54.931 54.000 -0.057 0.000 0.829 126 D CB -0.250 40.520 40.800 -0.050 0.000 0.961 126 D HN 0.425 nan 8.370 nan 0.000 0.460 127 L N 0.900 122.020 121.223 -0.172 0.000 2.046 127 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 127 L C 2.555 179.280 176.870 -0.242 0.000 1.077 127 L CA 1.458 56.099 54.840 -0.333 0.000 0.747 127 L CB -0.569 41.055 42.059 -0.726 0.000 0.896 127 L HN 0.096 nan 8.230 nan 0.000 0.432 128 S N -0.521 115.094 115.700 -0.142 0.000 2.423 128 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 128 S C 1.802 176.400 174.600 -0.004 0.000 1.014 128 S CA 0.841 59.036 58.200 -0.008 0.000 0.965 128 S CB -0.249 62.977 63.200 0.043 0.000 0.785 128 S HN 0.380 nan 8.310 nan 0.000 0.495 129 K N 0.927 121.311 120.400 -0.027 0.000 2.444 129 K HA 0.124 4.444 4.320 -0.000 0.000 0.193 129 K C 0.503 177.087 176.600 -0.027 0.000 1.024 129 K CA 0.150 56.425 56.287 -0.021 0.000 1.077 129 K CB 0.168 32.656 32.500 -0.020 0.000 0.833 129 K HN 0.713 nan 8.250 nan 0.000 0.517 130 Q N -2.272 117.503 119.800 -0.040 0.000 2.552 130 Q HA 0.509 4.849 4.340 -0.000 0.000 0.289 130 Q C 0.350 176.310 176.000 -0.068 0.000 1.097 130 Q CA -0.566 55.211 55.803 -0.042 0.000 0.812 130 Q CB 0.958 29.675 28.738 -0.036 0.000 1.460 130 Q HN -0.035 nan 8.270 nan 0.000 0.452 131 T N -2.142 112.374 114.554 -0.064 0.000 3.080 131 T HA 0.378 4.727 4.350 -0.000 0.000 0.280 131 T C 1.352 176.018 174.700 -0.056 0.000 0.926 131 T CA 0.612 62.651 62.100 -0.102 0.000 0.883 131 T CB -0.359 nan 68.868 nan 0.000 1.194 131 T HN 0.629 nan 8.240 nan 0.000 0.541 132 E N 0.993 121.179 120.200 -0.023 0.000 2.110 132 E HA 0.256 4.606 4.350 -0.000 0.000 0.193 132 E C 0.881 177.493 176.600 0.020 0.000 0.988 132 E CA 0.733 57.134 56.400 0.002 0.000 0.804 132 E CB -0.503 29.200 29.700 0.005 0.000 0.745 132 E HN 0.791 nan 8.360 nan 0.000 0.458 133 I N 0.812 121.394 120.570 0.021 0.000 2.315 133 I HA 0.535 4.705 4.170 -0.000 0.000 0.291 133 I C 0.448 176.622 176.117 0.094 0.000 1.006 133 I CA -0.900 60.435 61.300 0.059 0.000 1.265 133 I CB 1.622 39.648 38.000 0.044 0.000 1.387 133 I HN 0.327 nan 8.210 nan 0.000 0.475 134 A N 6.955 129.853 122.820 0.131 0.000 2.287 134 A HA 0.761 5.080 4.320 -0.000 0.000 0.273 134 A C -0.957 176.688 177.584 0.102 0.000 1.091 134 A CA -0.083 52.045 52.037 0.151 0.000 0.817 134 A CB 0.565 19.726 19.000 0.269 0.000 1.069 134 A HN 0.713 nan 8.150 nan 0.000 0.492 135 Y N -2.519 117.786 120.300 0.009 0.000 2.558 135 Y HA 0.725 5.275 4.550 -0.000 0.000 0.333 135 Y C -0.082 175.743 175.900 -0.126 0.000 1.125 135 Y CA -0.576 57.352 58.100 -0.287 0.000 1.039 135 Y CB 0.657 38.996 38.460 -0.202 0.000 1.331 135 Y HN 1.132 nan 8.280 nan 0.000 0.456 136 G N 0.063 108.841 108.800 -0.037 0.000 2.749 136 G HA2 0.676 4.636 3.960 -0.000 0.000 0.300 136 G HA3 0.676 4.636 3.960 -0.000 0.000 0.300 136 G C -1.245 173.773 174.900 0.196 0.000 1.352 136 G CA -0.402 44.685 45.100 -0.021 0.000 0.789 136 G HN 1.232 nan 8.290 nan 0.000 0.509 137 T N -2.691 112.071 114.554 0.347 0.000 2.716 137 T HA 0.674 5.024 4.350 -0.000 0.000 0.286 137 T C -0.713 174.341 174.700 0.591 0.000 1.052 137 T CA -0.625 61.699 62.100 0.374 0.000 1.024 137 T CB 1.434 70.519 68.868 0.361 0.000 1.349 137 T HN 0.988 nan 8.240 nan 0.000 0.525 138 L N 1.378 122.858 121.223 0.429 0.000 2.452 138 L HA 0.525 4.865 4.340 -0.000 0.000 0.267 138 L C -0.076 176.987 176.870 0.321 0.000 1.188 138 L CA 0.145 55.229 54.840 0.406 0.000 0.821 138 L CB 0.265 42.503 42.059 0.297 0.000 1.102 138 L HN 0.740 nan 8.230 nan 0.000 0.470 139 D N 1.107 121.665 120.400 0.263 0.000 2.294 139 D HA 0.317 4.957 4.640 -0.000 0.000 0.250 139 D C 0.077 176.451 176.300 0.123 0.000 1.058 139 D CA 0.423 54.508 54.000 0.141 0.000 0.950 139 D CB 1.454 42.327 40.800 0.121 0.000 1.158 139 D HN 0.679 nan 8.370 nan 0.000 0.453 140 S N -0.375 115.363 115.700 0.064 0.000 3.641 140 S HA -0.084 4.385 4.470 -0.000 0.000 0.346 140 S C 0.355 175.033 174.600 0.129 0.000 1.074 140 S CA 0.704 58.955 58.200 0.086 0.000 1.026 140 S CB -1.551 61.714 63.200 0.108 0.000 0.908 140 S HN 0.739 nan 8.310 nan 0.000 0.479 141 G N 0.588 109.445 108.800 0.095 0.000 2.949 141 G HA2 0.655 4.614 3.960 -0.000 0.000 0.285 141 G HA3 0.655 4.614 3.960 -0.000 0.000 0.285 141 G C 0.570 175.494 174.900 0.039 0.000 1.395 141 G CA 0.057 45.198 45.100 0.068 0.000 0.901 141 G HN 0.680 nan 8.290 nan 0.000 0.519 142 S N -1.341 114.359 115.700 0.000 0.000 2.453 142 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 142 S C 1.956 176.560 174.600 0.008 0.000 1.005 142 S CA 1.999 60.199 58.200 -0.001 0.000 0.949 142 S CB -0.327 62.853 63.200 -0.034 0.000 0.774 142 S HN 0.437 nan 8.310 nan 0.000 0.510 143 T N 2.195 116.757 114.554 0.013 0.000 2.770 143 T HA 0.016 4.366 4.350 -0.000 0.000 0.263 143 T C 1.744 176.596 174.700 0.253 0.000 1.039 143 T CA 1.469 63.613 62.100 0.073 0.000 1.142 143 T CB -0.256 68.650 68.868 0.063 0.000 0.868 143 T HN 0.542 nan 8.240 nan 0.000 0.435 144 K N 0.797 121.324 120.400 0.211 0.000 2.057 144 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 144 K C 2.312 178.923 176.600 0.019 0.000 1.049 144 K CA 1.391 57.812 56.287 0.224 0.000 0.931 144 K CB -0.042 32.518 32.500 0.100 0.000 0.714 144 K HN 0.088 nan 8.250 nan 0.000 0.440 145 E N 0.177 120.359 120.200 -0.030 0.000 2.110 145 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 145 E C 1.591 178.095 176.600 -0.160 0.000 0.988 145 E CA 1.143 57.465 56.400 -0.129 0.000 0.804 145 E CB -0.338 29.328 29.700 -0.057 0.000 0.745 145 E HN 0.378 nan 8.360 nan 0.000 0.458 146 F N -0.299 119.513 119.950 -0.230 0.000 2.069 146 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 146 F C 1.679 177.225 175.800 -0.422 0.000 1.113 146 F CA 1.637 59.424 58.000 -0.354 0.000 1.214 146 F CB -0.441 38.262 39.000 -0.494 0.000 0.978 146 F HN 0.049 nan 8.300 nan 0.000 0.474 147 F N 0.391 120.222 119.950 -0.199 0.000 2.186 147 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 147 F C 2.718 178.121 175.800 -0.662 0.000 1.090 147 F CA 1.592 59.445 58.000 -0.245 0.000 1.307 147 F CB -0.870 38.239 39.000 0.181 0.000 1.019 147 F HN -0.121 nan 8.300 nan 0.000 0.489 148 R N 0.436 120.332 120.500 -1.006 0.000 2.091 148 R HA -0.132 4.207 4.340 -0.000 0.000 0.238 148 R C 1.943 177.817 176.300 -0.710 0.000 1.136 148 R CA 1.286 56.426 56.100 -1.600 0.000 0.959 148 R CB 0.002 29.581 30.300 -1.201 0.000 0.856 148 R HN 0.074 nan 8.270 nan 0.000 0.437 149 R N 0.198 120.410 120.500 -0.480 0.000 2.280 149 R HA 0.112 4.452 4.340 -0.000 0.000 0.195 149 R C 0.790 176.920 176.300 -0.284 0.000 0.935 149 R CA 0.078 55.995 56.100 -0.305 0.000 1.033 149 R CB -0.293 29.861 30.300 -0.243 0.000 0.964 149 R HN 0.032 nan 8.270 nan 0.000 0.489 150 S N 1.286 116.757 115.700 -0.382 0.000 2.552 150 S HA 0.023 4.493 4.470 -0.000 0.000 0.289 150 S C 0.767 175.304 174.600 -0.106 0.000 1.304 150 S CA 0.194 58.204 58.200 -0.317 0.000 1.063 150 S CB 0.586 63.566 63.200 -0.366 0.000 0.848 150 S HN 0.177 nan 8.310 nan 0.000 0.499 151 K N 2.904 123.259 120.400 -0.074 0.000 2.387 151 K HA 0.270 4.590 4.320 -0.000 0.000 0.203 151 K C 0.401 176.991 176.600 -0.016 0.000 1.030 151 K CA 0.115 56.386 56.287 -0.027 0.000 1.099 151 K CB 0.432 32.913 32.500 -0.033 0.000 0.863 151 K HN 0.706 nan 8.250 nan 0.000 0.529 152 I N 1.013 121.574 120.570 -0.015 0.000 2.416 152 I HA 0.422 4.591 4.170 -0.000 0.000 0.288 152 I C 1.658 177.719 176.117 -0.093 0.000 1.051 152 I CA -0.094 61.157 61.300 -0.082 0.000 1.375 152 I CB -0.077 37.822 38.000 -0.169 0.000 1.407 152 I HN 0.268 nan 8.210 nan 0.000 0.516 153 A N 4.623 127.385 122.820 -0.097 0.000 1.870 153 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 153 A C 2.221 179.777 177.584 -0.047 0.000 1.224 153 A CA 2.710 54.714 52.037 -0.055 0.000 0.650 153 A CB -1.172 17.791 19.000 -0.061 0.000 0.836 153 A HN 1.437 nan 8.150 nan 0.000 0.454 154 V N -0.982 118.828 119.914 -0.172 0.000 2.287 154 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 154 V C 2.403 178.568 176.094 0.118 0.000 1.053 154 V CA 2.341 64.571 62.300 -0.117 0.000 1.027 154 V CB -1.147 30.501 31.823 -0.291 0.000 0.646 154 V HN 0.547 nan 8.190 nan 0.000 0.447 155 F N 0.489 120.561 119.950 0.204 0.000 2.186 155 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 155 F C 2.415 178.436 175.800 0.368 0.000 1.090 155 F CA 1.101 59.310 58.000 0.349 0.000 1.307 155 F CB -1.114 37.980 39.000 0.157 0.000 1.019 155 F HN 0.287 nan 8.300 nan 0.000 0.489 156 D N 0.817 121.440 120.400 0.371 0.000 2.117 156 D HA -0.215 4.425 4.640 -0.000 0.000 0.197 156 D C 2.180 178.685 176.300 0.341 0.000 0.987 156 D CA 1.180 55.378 54.000 0.330 0.000 0.829 156 D CB -0.037 40.876 40.800 0.188 0.000 0.961 156 D HN 0.301 nan 8.370 nan 0.000 0.460 157 K N -0.226 120.333 120.400 0.264 0.000 2.057 157 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 157 K C 2.498 179.286 176.600 0.313 0.000 1.049 157 K CA 0.939 57.362 56.287 0.227 0.000 0.931 157 K CB -0.009 32.584 32.500 0.156 0.000 0.714 157 K HN 0.142 nan 8.250 nan 0.000 0.440 158 M N -0.383 119.465 119.600 0.414 0.000 2.117 158 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 158 M C 2.095 178.680 176.300 0.474 0.000 1.065 158 M CA 1.638 57.248 55.300 0.516 0.000 1.114 158 M CB -0.466 32.450 32.600 0.528 0.000 1.361 158 M HN 0.429 nan 8.290 nan 0.000 0.408 159 W N 1.149 122.630 121.300 0.301 0.000 2.358 159 W HA -0.191 4.469 4.660 -0.000 0.000 0.303 159 W C 1.718 178.333 176.519 0.159 0.000 1.208 159 W CA 1.766 59.249 57.345 0.230 0.000 1.274 159 W CB -0.368 29.257 29.460 0.275 0.000 1.138 159 W HN 0.173 nan 8.180 nan 0.000 0.515 160 T N 0.658 115.260 114.554 0.079 0.000 2.665 160 T HA -0.347 4.003 4.350 -0.000 0.000 0.268 160 T C 1.334 175.948 174.700 -0.145 0.000 1.035 160 T CA 2.285 64.337 62.100 -0.079 0.000 1.151 160 T CB -1.048 67.864 68.868 0.073 0.000 0.862 160 T HN 0.404 nan 8.240 nan 0.000 0.438 161 Y N 1.684 121.911 120.300 -0.121 0.000 2.109 161 Y HA -0.090 4.460 4.550 -0.000 0.000 0.285 161 Y C 2.342 178.063 175.900 -0.298 0.000 1.131 161 Y CA 1.290 59.285 58.100 -0.175 0.000 1.121 161 Y CB -0.595 37.784 38.460 -0.135 0.000 0.987 161 Y HN 0.104 nan 8.280 nan 0.000 0.495 162 M N 0.886 120.016 119.600 -0.783 0.000 2.108 162 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 162 M C 2.336 178.243 176.300 -0.656 0.000 1.066 162 M CA 2.428 57.178 55.300 -0.917 0.000 1.107 162 M CB -0.560 31.768 32.600 -0.453 0.000 1.356 162 M HN 0.395 nan 8.290 nan 0.000 0.406 163 R N -0.462 119.606 120.500 -0.720 0.000 2.152 163 R HA -0.034 4.305 4.340 -0.000 0.000 0.232 163 R C 1.331 177.416 176.300 -0.359 0.000 1.117 163 R CA 1.727 57.440 56.100 -0.645 0.000 0.981 163 R CB -0.478 29.087 30.300 -1.225 0.000 0.870 163 R HN 0.154 nan 8.270 nan 0.000 0.451 164 S N 0.128 115.593 115.700 -0.390 0.000 2.539 164 S HA 0.335 4.805 4.470 -0.000 0.000 0.221 164 S C 0.436 174.875 174.600 -0.268 0.000 0.987 164 S CA -0.097 57.947 58.200 -0.259 0.000 0.929 164 S CB 0.907 63.989 63.200 -0.197 0.000 0.832 164 S HN 0.523 nan 8.310 nan 0.000 0.492 165 A N 2.034 124.592 122.820 -0.437 0.000 2.498 165 A HA 0.398 4.718 4.320 -0.000 0.000 0.239 165 A C 0.111 177.556 177.584 -0.233 0.000 1.068 165 A CA 0.219 52.002 52.037 -0.424 0.000 0.766 165 A CB 0.222 18.762 19.000 -0.768 0.000 1.003 165 A HN 0.412 nan 8.150 nan 0.000 0.497 166 E N 2.005 122.118 120.200 -0.145 0.000 2.278 166 E HA 0.408 4.757 4.350 -0.000 0.000 0.272 166 E C -2.256 174.307 176.600 -0.061 0.000 0.890 166 E CA -1.481 54.867 56.400 -0.088 0.000 0.770 166 E CB 1.458 31.121 29.700 -0.062 0.000 1.212 166 E HN 0.776 nan 8.360 nan 0.000 0.415 167 P HA 0.026 nan 4.420 nan 0.000 0.272 167 P C -0.064 177.187 177.300 -0.083 0.000 1.254 167 P CA -0.496 62.570 63.100 -0.056 0.000 0.795 167 P CB 0.646 32.318 31.700 -0.048 0.000 1.022 168 S N -0.769 114.898 115.700 -0.055 0.000 2.558 168 S HA 0.046 4.516 4.470 -0.000 0.000 0.288 168 S C 1.118 175.641 174.600 -0.127 0.000 1.318 168 S CA -0.282 57.887 58.200 -0.050 0.000 1.056 168 S CB -0.132 63.112 63.200 0.074 0.000 0.853 168 S HN 0.340 nan 8.310 nan 0.000 0.505 169 V N 2.979 122.704 119.914 -0.315 0.000 3.621 169 V HA 0.438 4.558 4.120 -0.000 0.000 0.285 169 V C 0.171 176.125 176.094 -0.233 0.000 1.346 169 V CA -0.188 61.953 62.300 -0.265 0.000 1.104 169 V CB -1.102 30.486 31.823 -0.393 0.000 0.913 169 V HN 0.611 nan 8.190 nan 0.000 0.432 170 F N 1.690 121.701 119.950 0.101 0.000 2.370 170 F HA 0.703 5.230 4.527 -0.000 0.000 0.324 170 F C 0.351 176.227 175.800 0.125 0.000 1.116 170 F CA -0.651 57.443 58.000 0.155 0.000 1.123 170 F CB 1.476 40.550 39.000 0.124 0.000 1.238 170 F HN 0.041 nan 8.300 nan 0.000 0.536 171 V N -1.263 118.869 119.914 0.363 0.000 3.040 171 V HA 0.824 4.944 4.120 -0.000 0.000 0.312 171 V C 0.372 176.591 176.094 0.208 0.000 1.115 171 V CA -0.772 61.652 62.300 0.206 0.000 0.998 171 V CB 1.079 32.970 31.823 0.113 0.000 1.042 171 V HN 0.800 nan 8.190 nan 0.000 0.433 172 R N 0.626 121.209 120.500 0.138 0.000 2.127 172 R HA 0.409 4.749 4.340 -0.000 0.000 0.217 172 R C 1.130 177.520 176.300 0.149 0.000 1.074 172 R CA 1.542 57.720 56.100 0.130 0.000 0.991 172 R CB -0.962 29.389 30.300 0.086 0.000 0.895 172 R HN 1.382 nan 8.270 nan 0.000 0.450 173 T N -5.788 108.848 114.554 0.137 0.000 2.883 173 T HA 0.343 4.693 4.350 -0.000 0.000 0.301 173 T C 0.832 175.628 174.700 0.160 0.000 1.158 173 T CA 0.186 62.380 62.100 0.157 0.000 1.007 173 T CB 1.706 70.638 68.868 0.108 0.000 1.186 173 T HN 0.001 nan 8.240 nan 0.000 0.499 174 T N 1.379 116.062 114.554 0.215 0.000 2.684 174 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 174 T C 2.397 177.157 174.700 0.100 0.000 1.036 174 T CA 1.925 64.167 62.100 0.237 0.000 1.148 174 T CB -0.884 68.156 68.868 0.286 0.000 0.863 174 T HN 0.874 nan 8.240 nan 0.000 0.436 175 A N 1.207 124.082 122.820 0.091 0.000 1.948 175 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 175 A C 2.204 179.780 177.584 -0.014 0.000 1.177 175 A CA 2.071 54.138 52.037 0.049 0.000 0.636 175 A CB -0.637 18.396 19.000 0.055 0.000 0.815 175 A HN 0.639 nan 8.150 nan 0.000 0.449 176 E N -0.740 119.444 120.200 -0.027 0.000 2.106 176 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 176 E C 2.085 178.578 176.600 -0.179 0.000 0.984 176 E CA 0.915 57.272 56.400 -0.071 0.000 0.806 176 E CB -0.375 29.303 29.700 -0.036 0.000 0.750 176 E HN 0.536 nan 8.360 nan 0.000 0.458 177 G N 0.434 109.041 108.800 -0.322 0.000 2.402 177 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.216 177 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.216 177 G C 1.637 176.241 174.900 -0.492 0.000 1.162 177 G CA 0.880 45.515 45.100 -0.775 0.000 0.777 177 G HN 0.214 nan 8.290 nan 0.000 0.539 178 V N 1.589 121.349 119.914 -0.257 0.000 2.343 178 V HA -0.115 4.005 4.120 -0.000 0.000 0.247 178 V C 3.321 179.399 176.094 -0.027 0.000 1.051 178 V CA 1.955 64.228 62.300 -0.045 0.000 1.036 178 V CB -0.879 30.964 31.823 0.032 0.000 0.654 178 V HN 0.462 nan 8.190 nan 0.000 0.451 179 A N 0.037 122.825 122.820 -0.053 0.000 1.933 179 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 179 A C 2.401 179.953 177.584 -0.055 0.000 1.175 179 A CA 2.096 54.108 52.037 -0.041 0.000 0.628 179 A CB -0.569 18.404 19.000 -0.045 0.000 0.814 179 A HN 0.493 nan 8.150 nan 0.000 0.444 180 R N -0.520 119.912 120.500 -0.112 0.000 2.096 180 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 180 R C 1.895 178.189 176.300 -0.010 0.000 1.127 180 R CA 1.627 57.621 56.100 -0.177 0.000 0.968 180 R CB -0.349 29.673 30.300 -0.463 0.000 0.861 180 R HN 0.311 nan 8.270 nan 0.000 0.440 181 V N 0.802 120.799 119.914 0.138 0.000 2.307 181 V HA -0.216 3.903 4.120 -0.000 0.000 0.245 181 V C 2.325 178.490 176.094 0.118 0.000 1.045 181 V CA 1.942 64.381 62.300 0.232 0.000 1.024 181 V CB -0.480 31.472 31.823 0.216 0.000 0.651 181 V HN 0.370 nan 8.190 nan 0.000 0.449 182 R N 0.496 121.036 120.500 0.067 0.000 2.120 182 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 182 R C 2.221 178.540 176.300 0.031 0.000 1.123 182 R CA 1.763 57.889 56.100 0.043 0.000 0.975 182 R CB -0.322 29.994 30.300 0.026 0.000 0.866 182 R HN 0.561 nan 8.270 nan 0.000 0.446 183 K N 0.459 120.870 120.400 0.018 0.000 2.358 183 K HA 0.068 4.388 4.320 -0.000 0.000 0.197 183 K C 1.421 178.029 176.600 0.014 0.000 1.025 183 K CA 0.723 57.015 56.287 0.007 0.000 1.104 183 K CB 0.253 32.745 32.500 -0.014 0.000 0.855 183 K HN 0.317 nan 8.250 nan 0.000 0.531 184 S N 0.294 116.019 115.700 0.041 0.000 2.562 184 S HA 0.050 4.520 4.470 -0.000 0.000 0.221 184 S C 0.853 175.491 174.600 0.063 0.000 0.975 184 S CA 0.577 58.815 58.200 0.063 0.000 0.918 184 S CB -0.311 62.977 63.200 0.146 0.000 0.772 184 S HN 0.537 nan 8.310 nan 0.000 0.531 185 K N 0.296 120.727 120.400 0.051 0.000 3.160 185 K HA -0.177 4.143 4.320 -0.000 0.000 0.280 185 K C 0.815 177.446 176.600 0.051 0.000 1.154 185 K CA 0.346 56.659 56.287 0.043 0.000 0.822 185 K CB -2.119 30.401 32.500 0.033 0.000 1.239 185 K HN 0.998 nan 8.250 nan 0.000 0.489 186 G N -0.016 108.825 108.800 0.069 0.000 2.157 186 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.248 186 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.248 186 G C 0.446 175.393 174.900 0.078 0.000 0.979 186 G CA 0.462 45.603 45.100 0.067 0.000 0.650 186 G HN 0.171 nan 8.290 nan 0.000 0.529 187 K N -0.718 119.743 120.400 0.102 0.000 2.387 187 K HA 0.315 4.635 4.320 -0.000 0.000 0.198 187 K C -0.268 176.450 176.600 0.197 0.000 1.022 187 K CA -0.204 56.152 56.287 0.115 0.000 1.128 187 K CB 0.358 32.914 32.500 0.093 0.000 0.853 187 K HN 0.587 nan 8.250 nan 0.000 0.523 188 Y N 0.157 120.496 120.300 0.065 0.000 2.362 188 Y HA 0.464 5.014 4.550 -0.000 0.000 0.326 188 Y C -1.518 174.454 175.900 0.121 0.000 1.083 188 Y CA -1.238 56.917 58.100 0.092 0.000 1.073 188 Y CB 1.429 39.926 38.460 0.062 0.000 1.211 188 Y HN -0.012 nan 8.280 nan 0.000 0.433 189 A N 5.121 127.711 122.820 -0.383 0.000 2.337 189 A HA 0.641 4.961 4.320 -0.000 0.000 0.329 189 A C -2.319 175.053 177.584 -0.353 0.000 1.146 189 A CA -0.540 51.369 52.037 -0.213 0.000 0.800 189 A CB 0.752 19.692 19.000 -0.101 0.000 1.220 189 A HN 0.689 nan 8.150 nan 0.000 0.472 190 Y N 1.670 121.849 120.300 -0.201 0.000 2.377 190 Y HA 0.600 5.150 4.550 -0.000 0.000 0.339 190 Y C -0.916 174.992 175.900 0.013 0.000 1.011 190 Y CA -1.213 56.843 58.100 -0.073 0.000 1.093 190 Y CB 1.433 39.967 38.460 0.122 0.000 1.201 190 Y HN 0.545 nan 8.280 nan 0.000 0.455 191 L N 8.151 129.132 121.223 -0.403 0.000 2.262 191 L HA 0.523 4.863 4.340 -0.000 0.000 0.288 191 L C -0.717 175.831 176.870 -0.536 0.000 1.035 191 L CA -0.377 54.281 54.840 -0.303 0.000 0.820 191 L CB 0.396 42.414 42.059 -0.069 0.000 1.204 191 L HN 0.640 nan 8.230 nan 0.000 0.424 192 L N -0.108 120.901 121.223 -0.356 0.000 2.403 192 L HA 0.645 4.984 4.340 -0.000 0.000 0.253 192 L C -0.780 176.034 176.870 -0.093 0.000 1.045 192 L CA -1.112 53.577 54.840 -0.252 0.000 0.845 192 L CB 1.829 43.773 42.059 -0.191 0.000 1.447 192 L HN 0.314 nan 8.230 nan 0.000 0.411 193 E N 0.739 120.919 120.200 -0.035 0.000 2.384 193 E HA 0.053 4.403 4.350 -0.000 0.000 0.266 193 E C 0.943 177.567 176.600 0.040 0.000 1.012 193 E CA 0.447 56.831 56.400 -0.026 0.000 0.901 193 E CB 1.292 31.001 29.700 0.015 0.000 0.967 193 E HN 0.773 nan 8.360 nan 0.000 0.435 194 S N 2.191 117.885 115.700 -0.010 0.000 2.380 194 S HA -0.311 4.159 4.470 -0.000 0.000 0.229 194 S C 2.020 176.702 174.600 0.137 0.000 1.043 194 S CA 2.104 60.325 58.200 0.035 0.000 1.038 194 S CB -1.066 62.117 63.200 -0.029 0.000 0.872 194 S HN 0.758 nan 8.310 nan 0.000 0.456 195 T N -0.244 114.403 114.554 0.155 0.000 2.684 195 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 195 T C 1.717 176.753 174.700 0.560 0.000 1.036 195 T CA 1.668 63.962 62.100 0.325 0.000 1.148 195 T CB -0.608 68.483 68.868 0.370 0.000 0.863 195 T HN 0.328 nan 8.240 nan 0.000 0.436 196 M N 2.157 122.020 119.600 0.438 0.000 2.132 196 M HA 0.088 4.568 4.480 -0.000 0.000 0.263 196 M C 2.027 178.544 176.300 0.362 0.000 1.065 196 M CA 1.187 56.732 55.300 0.408 0.000 1.122 196 M CB -1.124 31.682 32.600 0.343 0.000 1.365 196 M HN 0.195 nan 8.290 nan 0.000 0.411 197 N N 0.475 119.342 118.700 0.279 0.000 2.043 197 N HA -0.187 4.553 4.740 -0.000 0.000 0.193 197 N C 1.559 177.212 175.510 0.240 0.000 1.037 197 N CA 1.956 55.139 53.050 0.221 0.000 0.851 197 N CB -0.218 38.361 38.487 0.152 0.000 1.027 197 N HN 0.552 nan 8.380 nan 0.000 0.422 198 E N -1.094 119.287 120.200 0.302 0.000 2.118 198 E HA -0.226 4.123 4.350 -0.000 0.000 0.195 198 E C 1.757 178.593 176.600 0.395 0.000 0.992 198 E CA 1.058 57.673 56.400 0.359 0.000 0.804 198 E CB -0.258 29.695 29.700 0.421 0.000 0.741 198 E HN 0.477 nan 8.360 nan 0.000 0.458 199 Y N 1.412 121.867 120.300 0.259 0.000 2.114 199 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 199 Y C 1.963 177.836 175.900 -0.044 0.000 1.143 199 Y CA 1.314 59.349 58.100 -0.109 0.000 1.135 199 Y CB -0.171 38.022 38.460 -0.445 0.000 0.980 199 Y HN -0.047 nan 8.280 nan 0.000 0.499 200 I N 1.003 121.502 120.570 -0.118 0.000 2.361 200 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 200 I C 2.367 178.419 176.117 -0.109 0.000 1.133 200 I CA 1.734 62.917 61.300 -0.195 0.000 1.413 200 I CB -1.429 36.589 38.000 0.029 0.000 1.073 200 I HN 0.440 nan 8.210 nan 0.000 0.424 201 E N 0.562 120.765 120.200 0.005 0.000 2.333 201 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 201 E C 1.246 177.856 176.600 0.016 0.000 1.007 201 E CA 0.762 57.184 56.400 0.037 0.000 0.845 201 E CB 0.262 30.020 29.700 0.097 0.000 0.766 201 E HN 0.404 nan 8.360 nan 0.000 0.507 202 Q N 0.435 120.217 119.800 -0.030 0.000 2.204 202 Q HA 0.128 4.467 4.340 -0.000 0.000 0.209 202 Q C -0.498 175.428 176.000 -0.123 0.000 0.861 202 Q CA 0.130 55.920 55.803 -0.021 0.000 0.971 202 Q CB 0.696 29.470 28.738 0.060 0.000 1.095 202 Q HN 0.030 nan 8.270 nan 0.000 0.486 203 R N 0.548 120.940 120.500 -0.180 0.000 2.637 203 R HA 0.429 4.769 4.340 -0.000 0.000 0.291 203 R C 0.107 176.350 176.300 -0.094 0.000 0.963 203 R CA -0.653 55.332 56.100 -0.191 0.000 0.901 203 R CB 1.327 31.432 30.300 -0.325 0.000 1.160 203 R HN -0.055 nan 8.270 nan 0.000 0.457 204 K N 2.718 123.080 120.400 -0.063 0.000 2.380 204 K HA 0.084 4.404 4.320 -0.000 0.000 0.267 204 K C -1.367 175.216 176.600 -0.029 0.000 0.990 204 K CA -1.027 55.241 56.287 -0.032 0.000 0.946 204 K CB 0.469 32.958 32.500 -0.018 0.000 0.937 204 K HN 0.340 nan 8.250 nan 0.000 0.491 205 P HA 0.074 nan 4.420 nan 0.000 0.255 205 P C -0.766 176.533 177.300 -0.002 0.000 1.427 205 P CA -0.036 63.061 63.100 -0.005 0.000 0.863 205 P CB -0.521 31.179 31.700 0.001 0.000 1.444 206 c N 1.187 119.783 118.600 -0.008 0.000 4.056 206 c HA -0.117 4.453 4.570 -0.000 0.000 0.302 206 c C 1.029 175.126 174.090 0.012 0.000 1.356 206 c CA 0.928 57.258 56.329 0.001 0.000 2.074 206 c CB -3.123 39.391 42.510 0.005 0.000 1.328 206 c HN 0.532 nan 8.230 nan 0.000 0.684 207 D N -0.706 119.703 120.400 0.015 0.000 2.479 207 D HA 0.195 4.835 4.640 -0.000 0.000 0.218 207 D C 0.516 176.836 176.300 0.034 0.000 1.177 207 D CA 0.713 54.727 54.000 0.023 0.000 0.830 207 D CB 0.094 40.907 40.800 0.022 0.000 1.014 207 D HN 0.708 nan 8.370 nan 0.000 0.503 208 T N -1.910 112.667 114.554 0.037 0.000 2.930 208 T HA 0.738 5.088 4.350 -0.000 0.000 0.290 208 T C -0.122 174.610 174.700 0.054 0.000 1.052 208 T CA -0.971 61.160 62.100 0.053 0.000 1.017 208 T CB 2.381 71.289 68.868 0.068 0.000 1.137 208 T HN 0.247 nan 8.240 nan 0.000 0.511 209 M N 0.111 119.748 119.600 0.061 0.000 2.471 209 M HA 0.574 5.054 4.480 -0.000 0.000 0.284 209 M C -1.580 174.758 176.300 0.063 0.000 1.203 209 M CA -0.969 54.367 55.300 0.060 0.000 0.915 209 M CB 2.351 34.978 32.600 0.046 0.000 1.734 209 M HN 0.734 nan 8.290 nan 0.000 0.485 210 K N 2.893 123.333 120.400 0.067 0.000 2.258 210 K HA 0.625 4.945 4.320 -0.000 0.000 0.284 210 K C -1.196 175.428 176.600 0.040 0.000 1.051 210 K CA -0.595 55.728 56.287 0.060 0.000 0.923 210 K CB 1.035 33.579 32.500 0.073 0.000 1.046 210 K HN 0.700 nan 8.250 nan 0.000 0.474 211 V N 0.696 120.627 119.914 0.028 0.000 2.735 211 V HA 0.887 5.007 4.120 -0.000 0.000 0.310 211 V C 0.140 176.241 176.094 0.011 0.000 1.061 211 V CA 0.049 62.359 62.300 0.017 0.000 0.913 211 V CB 0.751 32.581 31.823 0.011 0.000 1.005 211 V HN 1.099 nan 8.190 nan 0.000 0.428 212 G N 2.046 110.851 108.800 0.009 0.000 2.796 212 G HA2 0.363 4.322 3.960 -0.000 0.000 0.571 212 G HA3 0.363 4.322 3.960 -0.000 0.000 0.571 212 G C 0.138 175.042 174.900 0.007 0.000 1.370 212 G CA -0.091 45.014 45.100 0.009 0.000 0.856 212 G HN 2.080 nan 8.290 nan 0.000 0.538 213 G N -0.459 108.346 108.800 0.008 0.000 2.528 213 G HA2 0.544 4.503 3.960 -0.000 0.000 0.289 213 G HA3 0.544 4.503 3.960 -0.000 0.000 0.289 213 G C 0.117 175.010 174.900 -0.011 0.000 1.192 213 G CA -0.205 44.894 45.100 -0.001 0.000 0.921 213 G HN 0.835 nan 8.290 nan 0.000 0.512 214 N N -0.649 118.028 118.700 -0.038 0.000 2.441 214 N HA 0.054 4.793 4.740 -0.000 0.000 0.251 214 N C 1.151 176.614 175.510 -0.078 0.000 1.242 214 N CA -0.520 52.482 53.050 -0.081 0.000 0.898 214 N CB 1.382 39.801 38.487 -0.114 0.000 1.100 214 N HN 0.164 nan 8.380 nan 0.000 0.443 215 L N 0.508 121.636 121.223 -0.158 0.000 2.313 215 L HA 0.039 4.379 4.340 -0.000 0.000 0.214 215 L C 0.669 177.410 176.870 -0.215 0.000 1.119 215 L CA 1.210 55.954 54.840 -0.160 0.000 0.809 215 L CB -0.601 41.193 42.059 -0.441 0.000 0.933 215 L HN 0.691 nan 8.230 nan 0.000 0.449 216 D N -3.916 116.289 120.400 -0.326 0.000 2.759 216 D HA 0.388 5.028 4.640 -0.000 0.000 0.321 216 D C -0.896 175.269 176.300 -0.226 0.000 1.267 216 D CA -0.691 53.151 54.000 -0.263 0.000 0.933 216 D CB 1.068 41.606 40.800 -0.436 0.000 1.431 216 D HN -0.257 nan 8.370 nan 0.000 0.504 217 S N -1.008 114.582 115.700 -0.183 0.000 2.614 217 S HA 0.717 5.187 4.470 -0.000 0.000 0.288 217 S C -0.682 173.802 174.600 -0.193 0.000 1.137 217 S CA -0.919 57.174 58.200 -0.179 0.000 0.992 217 S CB 1.517 64.641 63.200 -0.127 0.000 1.026 217 S HN 0.691 nan 8.310 nan 0.000 0.486 218 K N 0.774 121.028 120.400 -0.242 0.000 2.491 218 K HA 0.843 5.163 4.320 -0.000 0.000 0.275 218 K C -0.571 175.827 176.600 -0.336 0.000 0.982 218 K CA -1.270 54.862 56.287 -0.260 0.000 0.794 218 K CB 0.800 33.143 32.500 -0.261 0.000 1.488 218 K HN 0.675 nan 8.250 nan 0.000 0.360 219 G N -0.453 108.123 108.800 -0.373 0.000 2.682 219 G HA2 0.567 4.526 3.960 -0.000 0.000 0.290 219 G HA3 0.567 4.526 3.960 -0.000 0.000 0.290 219 G C -2.042 172.580 174.900 -0.463 0.000 1.425 219 G CA -0.635 44.181 45.100 -0.473 0.000 0.807 219 G HN 0.284 nan 8.290 nan 0.000 0.482 220 Y N -0.467 119.510 120.300 -0.539 0.000 2.387 220 Y HA 0.732 5.282 4.550 -0.000 0.000 0.330 220 Y C 0.872 176.377 175.900 -0.658 0.000 1.133 220 Y CA -0.861 56.853 58.100 -0.644 0.000 1.152 220 Y CB 2.124 40.010 38.460 -0.956 0.000 1.215 220 Y HN 0.761 nan 8.280 nan 0.000 0.466 221 G N 2.122 110.908 108.800 -0.023 0.000 2.660 221 G HA2 0.570 4.530 3.960 -0.000 0.000 0.294 221 G HA3 0.570 4.530 3.960 -0.000 0.000 0.294 221 G C -1.579 173.684 174.900 0.606 0.000 1.369 221 G CA -0.851 44.426 45.100 0.296 0.000 0.912 221 G HN 0.355 nan 8.290 nan 0.000 0.479 222 I N 1.322 122.206 120.570 0.523 0.000 2.416 222 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 222 I C 0.792 177.013 176.117 0.172 0.000 1.051 222 I CA -0.549 60.935 61.300 0.306 0.000 1.375 222 I CB 0.780 38.887 38.000 0.178 0.000 1.407 222 I HN 0.535 nan 8.210 nan 0.000 0.516 223 A N 5.759 128.575 122.820 -0.006 0.000 2.337 223 A HA 0.855 5.174 4.320 -0.000 0.000 0.329 223 A C 0.069 177.514 177.584 -0.231 0.000 1.146 223 A CA -0.369 51.487 52.037 -0.302 0.000 0.800 223 A CB 1.155 19.785 19.000 -0.616 0.000 1.220 223 A HN 0.781 nan 8.150 nan 0.000 0.472 224 T N -0.319 114.080 114.554 -0.259 0.000 2.901 224 T HA 0.753 5.103 4.350 -0.000 0.000 0.293 224 T C -3.195 171.368 174.700 -0.228 0.000 1.084 224 T CA -2.094 59.886 62.100 -0.200 0.000 1.008 224 T CB 1.502 70.286 68.868 -0.139 0.000 1.170 224 T HN 0.299 nan 8.240 nan 0.000 0.509 225 P HA 0.231 nan 4.420 nan 0.000 0.271 225 P C -0.337 176.863 177.300 -0.166 0.000 1.218 225 P CA -0.507 62.476 63.100 -0.195 0.000 0.780 225 P CB 0.380 31.985 31.700 -0.159 0.000 0.901 226 K N 1.638 121.937 120.400 -0.168 0.000 2.489 226 K HA 0.199 4.519 4.320 -0.000 0.000 0.278 226 K C 1.223 177.766 176.600 -0.094 0.000 1.000 226 K CA 1.165 57.377 56.287 -0.126 0.000 1.012 226 K CB -0.431 31.998 32.500 -0.119 0.000 0.903 226 K HN 0.857 nan 8.250 nan 0.000 0.485 227 G N 1.651 110.407 108.800 -0.074 0.000 2.148 227 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 227 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 227 G C 0.179 175.044 174.900 -0.059 0.000 0.981 227 G CA 0.496 45.562 45.100 -0.057 0.000 0.670 227 G HN 0.601 nan 8.290 nan 0.000 0.528 228 S N -0.454 115.203 115.700 -0.073 0.000 2.572 228 S HA 0.510 4.979 4.470 -0.000 0.000 0.279 228 S C 1.736 176.301 174.600 -0.057 0.000 1.341 228 S CA 0.947 59.102 58.200 -0.075 0.000 1.043 228 S CB 1.353 64.495 63.200 -0.097 0.000 0.887 228 S HN 1.005 nan 8.310 nan 0.000 0.516 229 S N 3.061 118.727 115.700 -0.056 0.000 2.453 229 S HA 0.083 4.553 4.470 -0.000 0.000 0.231 229 S C 1.501 176.082 174.600 -0.031 0.000 1.005 229 S CA 0.660 58.837 58.200 -0.038 0.000 0.949 229 S CB -0.474 62.705 63.200 -0.036 0.000 0.774 229 S HN 0.723 nan 8.310 nan 0.000 0.510 230 L N 0.515 121.705 121.223 -0.054 0.000 2.375 230 L HA 0.227 4.567 4.340 -0.000 0.000 0.215 230 L C 2.703 179.568 176.870 -0.008 0.000 1.108 230 L CA 0.523 55.341 54.840 -0.037 0.000 0.830 230 L CB -0.940 41.050 42.059 -0.114 0.000 0.959 230 L HN 0.394 nan 8.230 nan 0.000 0.457 231 G N 1.206 109.991 108.800 -0.025 0.000 2.599 231 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.219 231 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.219 231 G C 1.309 176.217 174.900 0.013 0.000 1.193 231 G CA 1.606 46.699 45.100 -0.012 0.000 0.778 231 G HN 0.406 nan 8.290 nan 0.000 0.589 232 N N 1.090 119.798 118.700 0.013 0.000 2.069 232 N HA -0.026 4.714 4.740 -0.000 0.000 0.191 232 N C 2.414 177.945 175.510 0.035 0.000 1.031 232 N CA 2.178 55.241 53.050 0.022 0.000 0.852 232 N CB -0.499 37.999 38.487 0.017 0.000 1.018 232 N HN 0.309 nan 8.380 nan 0.000 0.423 233 A N -0.060 122.787 122.820 0.045 0.000 1.877 233 A HA -0.070 4.249 4.320 -0.000 0.000 0.216 233 A C 2.467 180.093 177.584 0.070 0.000 1.186 233 A CA 1.673 53.748 52.037 0.063 0.000 0.620 233 A CB -0.985 18.067 19.000 0.087 0.000 0.822 233 A HN 0.200 nan 8.150 nan 0.000 0.443 234 V N 0.873 120.836 119.914 0.081 0.000 2.332 234 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 234 V C 2.458 178.589 176.094 0.061 0.000 1.055 234 V CA 2.410 64.759 62.300 0.083 0.000 1.038 234 V CB -1.122 30.752 31.823 0.084 0.000 0.651 234 V HN 0.778 nan 8.190 nan 0.000 0.450 235 N N 0.315 119.048 118.700 0.057 0.000 2.069 235 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 235 N C 1.679 177.214 175.510 0.041 0.000 1.031 235 N CA 1.731 54.815 53.050 0.057 0.000 0.852 235 N CB -0.311 38.206 38.487 0.050 0.000 1.018 235 N HN 0.438 nan 8.380 nan 0.000 0.423 236 L N -0.343 120.899 121.223 0.031 0.000 2.131 236 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 236 L C 2.424 179.293 176.870 -0.002 0.000 1.092 236 L CA 1.122 55.972 54.840 0.018 0.000 0.759 236 L CB -0.698 41.374 42.059 0.021 0.000 0.903 236 L HN 0.264 nan 8.230 nan 0.000 0.435 237 A N -0.111 122.707 122.820 -0.003 0.000 1.877 237 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 237 A C 2.344 179.882 177.584 -0.076 0.000 1.186 237 A CA 1.650 53.651 52.037 -0.059 0.000 0.620 237 A CB -0.780 18.202 19.000 -0.029 0.000 0.822 237 A HN 0.178 nan 8.150 nan 0.000 0.443 238 V N 0.203 120.111 119.914 -0.011 0.000 2.332 238 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 238 V C 2.569 178.675 176.094 0.020 0.000 1.055 238 V CA 1.976 64.291 62.300 0.025 0.000 1.038 238 V CB -0.751 31.134 31.823 0.104 0.000 0.651 238 V HN 0.561 nan 8.190 nan 0.000 0.450 239 L N -0.353 120.879 121.223 0.014 0.000 2.056 239 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 239 L C 2.590 179.451 176.870 -0.016 0.000 1.078 239 L CA 1.948 56.793 54.840 0.009 0.000 0.749 239 L CB -0.614 41.451 42.059 0.010 0.000 0.901 239 L HN 0.306 nan 8.230 nan 0.000 0.433 240 K N 0.698 121.070 120.400 -0.046 0.000 2.032 240 K HA -0.184 4.135 4.320 -0.000 0.000 0.209 240 K C 2.146 178.690 176.600 -0.093 0.000 1.048 240 K CA 1.366 57.610 56.287 -0.072 0.000 0.927 240 K CB -0.099 32.334 32.500 -0.111 0.000 0.712 240 K HN 0.206 nan 8.250 nan 0.000 0.441 241 L N 0.871 122.015 121.223 -0.132 0.000 2.131 241 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 241 L C 2.336 179.186 176.870 -0.034 0.000 1.092 241 L CA 1.212 55.982 54.840 -0.116 0.000 0.759 241 L CB -0.570 41.404 42.059 -0.141 0.000 0.903 241 L HN 0.349 nan 8.230 nan 0.000 0.435 242 N N 0.473 119.172 118.700 -0.002 0.000 2.142 242 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 242 N C 1.714 177.233 175.510 0.015 0.000 1.023 242 N CA 1.318 54.385 53.050 0.030 0.000 0.852 242 N CB 0.061 38.575 38.487 0.046 0.000 0.998 242 N HN 0.265 nan 8.380 nan 0.000 0.424 243 E N -0.764 119.438 120.200 0.002 0.000 2.268 243 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 243 E C 1.206 177.807 176.600 0.001 0.000 0.995 243 E CA 0.587 56.988 56.400 0.001 0.000 0.836 243 E CB 0.081 29.779 29.700 -0.003 0.000 0.763 243 E HN 0.446 nan 8.360 nan 0.000 0.491 244 Q N -0.965 118.832 119.800 -0.005 0.000 2.392 244 Q HA 0.062 4.402 4.340 -0.000 0.000 0.203 244 Q C 1.281 177.287 176.000 0.010 0.000 0.917 244 Q CA 0.771 56.574 55.803 -0.000 0.000 0.939 244 Q CB 1.384 30.116 28.738 -0.009 0.000 1.063 244 Q HN 0.418 nan 8.270 nan 0.000 0.516 245 G N 1.131 109.940 108.800 0.015 0.000 2.176 245 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 245 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 245 G C 0.741 175.663 174.900 0.035 0.000 0.979 245 G CA 0.511 45.627 45.100 0.028 0.000 0.641 245 G HN 0.380 nan 8.290 nan 0.000 0.530 246 L N 0.820 122.056 121.223 0.022 0.000 2.042 246 L HA 0.117 4.456 4.340 -0.000 0.000 0.210 246 L C 2.749 179.643 176.870 0.040 0.000 1.076 246 L CA 2.689 57.540 54.840 0.019 0.000 0.749 246 L CB -0.473 41.578 42.059 -0.013 0.000 0.893 246 L HN 0.418 nan 8.230 nan 0.000 0.432 247 L N -0.647 120.614 121.223 0.063 0.000 2.042 247 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 247 L C 2.261 179.244 176.870 0.188 0.000 1.076 247 L CA 1.528 56.456 54.840 0.146 0.000 0.749 247 L CB -1.016 41.155 42.059 0.188 0.000 0.893 247 L HN 0.339 nan 8.230 nan 0.000 0.432 248 D N 0.010 120.485 120.400 0.124 0.000 2.149 248 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 248 D C 2.157 178.536 176.300 0.131 0.000 0.972 248 D CA 0.983 55.051 54.000 0.114 0.000 0.835 248 D CB 0.019 40.863 40.800 0.073 0.000 0.966 248 D HN 0.260 nan 8.370 nan 0.000 0.476 249 K N 0.436 120.901 120.400 0.109 0.000 2.026 249 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 249 K C 2.317 179.005 176.600 0.146 0.000 1.048 249 K CA 0.613 56.961 56.287 0.101 0.000 0.929 249 K CB -0.082 32.457 32.500 0.065 0.000 0.713 249 K HN 0.090 nan 8.250 nan 0.000 0.439 250 L N 0.718 122.045 121.223 0.174 0.000 2.083 250 L HA -0.198 4.141 4.340 -0.000 0.000 0.209 250 L C 2.571 179.785 176.870 0.573 0.000 1.083 250 L CA 1.263 56.273 54.840 0.283 0.000 0.752 250 L CB -0.371 41.682 42.059 -0.010 0.000 0.899 250 L HN 0.198 nan 8.230 nan 0.000 0.433 251 K N 0.185 120.890 120.400 0.508 0.000 2.057 251 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 251 K C 1.949 178.764 176.600 0.359 0.000 1.050 251 K CA 1.250 57.748 56.287 0.351 0.000 0.935 251 K CB 0.067 32.515 32.500 -0.087 0.000 0.715 251 K HN 0.277 nan 8.250 nan 0.000 0.439 252 N N 1.356 120.227 118.700 0.285 0.000 2.120 252 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 252 N C 1.629 177.275 175.510 0.227 0.000 1.024 252 N CA 1.160 54.391 53.050 0.301 0.000 0.852 252 N CB -0.161 38.458 38.487 0.220 0.000 1.003 252 N HN 0.304 nan 8.380 nan 0.000 0.424 253 K N 0.036 120.523 120.400 0.145 0.000 2.009 253 K HA -0.144 4.175 4.320 -0.000 0.000 0.210 253 K C 1.584 178.071 176.600 -0.189 0.000 1.049 253 K CA 1.387 57.620 56.287 -0.090 0.000 0.929 253 K CB -0.190 32.164 32.500 -0.242 0.000 0.714 253 K HN 0.173 nan 8.250 nan 0.000 0.440 254 W N -0.903 120.551 121.300 0.257 0.000 2.863 254 W HA 0.063 4.722 4.660 -0.000 0.000 0.258 254 W C 1.870 178.395 176.519 0.009 0.000 1.298 254 W CA -0.548 56.877 57.345 0.133 0.000 1.451 254 W CB 0.093 29.617 29.460 0.106 0.000 1.107 254 W HN 0.221 nan 8.180 nan 0.000 0.641 255 W N -2.075 119.217 121.300 -0.013 0.000 2.846 255 W HA -0.033 4.627 4.660 -0.000 0.000 0.273 255 W C 1.463 177.716 176.519 -0.443 0.000 1.081 255 W CA 0.844 57.994 57.345 -0.324 0.000 1.692 255 W CB -0.737 28.207 29.460 -0.861 0.000 1.106 255 W HN -0.127 nan 8.180 nan 0.000 0.577 256 Y N 0.126 120.640 120.300 0.358 0.000 2.500 256 Y HA 0.032 4.582 4.550 -0.000 0.000 0.284 256 Y C 1.850 177.817 175.900 0.111 0.000 1.118 256 Y CA 0.228 58.447 58.100 0.198 0.000 1.241 256 Y CB -1.088 37.475 38.460 0.171 0.000 1.171 256 Y HN -0.213 nan 8.280 nan 0.000 0.540 257 D N 0.724 121.240 120.400 0.194 0.000 2.182 257 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 257 D C 0.977 177.301 176.300 0.039 0.000 0.986 257 D CA 1.462 55.513 54.000 0.085 0.000 0.847 257 D CB -0.113 40.694 40.800 0.011 0.000 0.942 257 D HN 0.289 nan 8.370 nan 0.000 0.467 258 K N 0.089 120.508 120.400 0.033 0.000 2.498 258 K HA 0.268 4.588 4.320 -0.000 0.000 0.207 258 K C 0.686 177.309 176.600 0.039 0.000 1.033 258 K CA -0.300 55.996 56.287 0.015 0.000 1.138 258 K CB 1.249 33.745 32.500 -0.007 0.000 0.860 258 K HN -0.030 nan 8.250 nan 0.000 0.490 259 G N 1.241 110.087 108.800 0.076 0.000 2.432 259 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.239 259 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.239 259 G C 0.081 175.004 174.900 0.038 0.000 1.291 259 G CA -0.184 44.961 45.100 0.075 0.000 0.863 259 G HN 0.293 nan 8.290 nan 0.000 0.560 260 E N 0.126 120.331 120.200 0.009 0.000 2.526 260 E HA 0.124 4.474 4.350 -0.000 0.000 0.208 260 E C 0.284 176.888 176.600 0.008 0.000 0.997 260 E CA -0.293 56.108 56.400 0.002 0.000 0.961 260 E CB 0.544 30.231 29.700 -0.021 0.000 1.030 260 E HN 0.422 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.612 118.600 0.020 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.343 56.329 0.023 0.000 1.963 261 c CB 0.000 42.524 42.510 0.023 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568