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 2dfu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKILRFNEGR WGVLEGELVL ETDGPGGNPT GRRYDLASVT LLPPATPTKI DATA SEQUENCE VCVGRNYXXX XXXXXXXXXX XXPKEPGLFL KGPNALARPG NPRDPWGTAE DATA SEQUENCE PVPYPFFTEE LHYEGELAVV VGDRMRHVPP EKALDHVLGY TVAVDITARD DATA SEQUENCE VQKKDLQWVR AKSADKFLPL GPWLETDLNP QDTWVRTYVN GTLRQEGHTS DATA SEQUENCE QMIFSVAEIL SYISTFMTLE PLDVVLTGTP EGVGALRPGD RLEVAVEGVG DATA SEQUENCE TLFTLIGPKE ERPW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 4.451 124.794 120.400 -0.095 0.000 2.248 2 K HA 0.674 4.993 4.320 -0.001 0.000 0.281 2 K C -1.166 175.392 176.600 -0.071 0.000 1.054 2 K CA 0.144 56.333 56.287 -0.164 0.000 0.903 2 K CB 0.983 33.130 32.500 -0.589 0.000 1.077 2 K HN 0.549 nan 8.250 nan 0.000 0.474 3 I N 5.542 126.167 120.570 0.090 0.000 2.404 3 I HA 0.410 4.579 4.170 -0.001 0.000 0.293 3 I C -0.548 175.770 176.117 0.334 0.000 0.992 3 I CA -0.982 60.439 61.300 0.201 0.000 1.149 3 I CB 0.951 39.081 38.000 0.217 0.000 1.315 3 I HN 0.456 nan 8.210 nan 0.000 0.446 4 L N 3.897 125.338 121.223 0.363 0.000 2.327 4 L HA 0.754 5.093 4.340 -0.001 0.000 0.258 4 L C -0.956 176.102 176.870 0.313 0.000 1.024 4 L CA -0.990 54.071 54.840 0.368 0.000 0.825 4 L CB 2.081 44.350 42.059 0.352 0.000 1.386 4 L HN 0.474 nan 8.230 nan 0.000 0.417 5 R N 1.123 121.672 120.500 0.082 0.000 2.562 5 R HA 0.777 5.117 4.340 -0.001 0.000 0.298 5 R C -1.565 174.753 176.300 0.029 0.000 0.961 5 R CA -0.474 55.467 56.100 -0.265 0.000 0.881 5 R CB 2.034 31.946 30.300 -0.646 0.000 1.159 5 R HN 0.708 nan 8.270 nan 0.000 0.450 6 F N 0.317 120.121 119.950 -0.244 0.000 2.711 6 F HA 0.506 5.033 4.527 -0.001 0.000 0.313 6 F C 0.094 175.773 175.800 -0.202 0.000 1.141 6 F CA -1.254 56.636 58.000 -0.184 0.000 0.941 6 F CB 0.369 39.273 39.000 -0.159 0.000 1.349 6 F HN 0.446 nan 8.300 nan 0.000 0.464 7 N N 0.459 119.106 118.700 -0.089 0.000 1.156 7 N HA -0.266 4.474 4.740 -0.001 0.000 0.125 7 N C 0.084 175.459 175.510 -0.224 0.000 0.726 7 N CA 1.762 54.715 53.050 -0.162 0.000 0.887 7 N CB -0.896 37.471 38.487 -0.201 0.000 1.163 7 N HN 0.961 nan 8.380 nan 0.000 0.564 8 E N 2.385 122.438 120.200 -0.244 0.000 2.346 8 E HA 0.355 4.704 4.350 -0.001 0.000 0.317 8 E C 0.828 177.275 176.600 -0.254 0.000 1.404 8 E CA 0.485 56.769 56.400 -0.194 0.000 1.534 8 E CB -0.994 28.631 29.700 -0.126 0.000 1.309 8 E HN 0.906 nan 8.360 nan 0.000 0.499 9 G N 2.136 110.742 108.800 -0.323 0.000 2.179 9 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.257 9 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.257 9 G C 0.154 174.735 174.900 -0.532 0.000 1.010 9 G CA -0.036 44.831 45.100 -0.388 0.000 0.736 9 G HN 0.326 nan 8.290 nan 0.000 0.513 10 R N -1.327 118.752 120.500 -0.701 0.000 2.679 10 R HA 0.519 4.859 4.340 -0.001 0.000 0.269 10 R C 0.020 175.904 176.300 -0.694 0.000 1.076 10 R CA -0.389 55.269 56.100 -0.736 0.000 1.160 10 R CB 0.350 29.909 30.300 -1.234 0.000 1.054 10 R HN 0.333 nan 8.270 nan 0.000 0.507 11 W N -1.157 120.064 121.300 -0.131 0.000 2.706 11 W HA 0.621 5.280 4.660 -0.001 0.000 0.346 11 W C 0.284 177.009 176.519 0.343 0.000 1.071 11 W CA -0.443 56.972 57.345 0.117 0.000 1.206 11 W CB 2.350 31.852 29.460 0.070 0.000 1.413 11 W HN 0.716 nan 8.180 nan 0.000 0.542 12 G N -0.031 109.148 108.800 0.633 0.000 2.608 12 G HA2 0.571 4.531 3.960 -0.001 0.000 0.291 12 G HA3 0.571 4.531 3.960 -0.001 0.000 0.291 12 G C -2.375 172.667 174.900 0.236 0.000 1.425 12 G CA -0.783 44.567 45.100 0.417 0.000 0.787 12 G HN 0.292 nan 8.290 nan 0.000 0.484 13 V N 0.631 120.613 119.914 0.114 0.000 2.495 13 V HA 0.487 4.607 4.120 -0.001 0.000 0.298 13 V C -0.343 175.714 176.094 -0.061 0.000 1.031 13 V CA -0.756 61.560 62.300 0.025 0.000 0.871 13 V CB 1.526 33.361 31.823 0.020 0.000 0.988 13 V HN 0.743 nan 8.190 nan 0.000 0.432 14 L N 5.324 126.449 121.223 -0.165 0.000 2.361 14 L HA 0.406 4.745 4.340 -0.001 0.000 0.278 14 L C 0.270 177.025 176.870 -0.192 0.000 1.113 14 L CA 0.748 55.435 54.840 -0.255 0.000 0.849 14 L CB 0.430 42.165 42.059 -0.540 0.000 1.155 14 L HN 0.609 nan 8.230 nan 0.000 0.452 15 E N 5.270 125.389 120.200 -0.136 0.000 2.683 15 E HA 0.407 4.756 4.350 -0.001 0.000 0.224 15 E C 0.697 177.245 176.600 -0.087 0.000 1.046 15 E CA 0.335 56.678 56.400 -0.094 0.000 0.811 15 E CB 0.808 30.472 29.700 -0.059 0.000 1.296 15 E HN 0.929 nan 8.360 nan 0.000 0.421 16 G N 3.498 112.238 108.800 -0.100 0.000 2.609 16 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.288 16 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.288 16 G C 0.698 175.554 174.900 -0.074 0.000 1.211 16 G CA 0.132 45.190 45.100 -0.071 0.000 0.963 16 G HN 0.432 nan 8.290 nan 0.000 0.541 17 E N 0.466 120.637 120.200 -0.049 0.000 2.481 17 E HA 0.301 4.650 4.350 -0.001 0.000 0.198 17 E C 0.970 177.544 176.600 -0.044 0.000 1.027 17 E CA -0.082 56.296 56.400 -0.036 0.000 0.900 17 E CB 0.571 30.261 29.700 -0.017 0.000 0.993 17 E HN 0.483 nan 8.360 nan 0.000 0.482 18 L N 1.318 122.509 121.223 -0.054 0.000 2.289 18 L HA 0.270 4.610 4.340 -0.001 0.000 0.285 18 L C -0.622 176.206 176.870 -0.070 0.000 1.049 18 L CA -0.565 54.246 54.840 -0.048 0.000 0.804 18 L CB 1.232 43.268 42.059 -0.038 0.000 1.195 18 L HN -0.305 nan 8.230 nan 0.000 0.428 19 V N 6.361 126.236 119.914 -0.065 0.000 2.333 19 V HA 0.208 4.328 4.120 -0.001 0.000 0.274 19 V C -0.037 176.058 176.094 0.002 0.000 1.028 19 V CA -0.481 61.755 62.300 -0.107 0.000 0.851 19 V CB 1.200 32.841 31.823 -0.302 0.000 1.000 19 V HN 0.527 nan 8.190 nan 0.000 0.456 20 L N 5.245 126.479 121.223 0.019 0.000 2.261 20 L HA 0.408 4.747 4.340 -0.001 0.000 0.289 20 L C 0.467 177.433 176.870 0.161 0.000 1.059 20 L CA 0.318 55.200 54.840 0.070 0.000 0.816 20 L CB 0.829 42.909 42.059 0.036 0.000 1.191 20 L HN 0.766 nan 8.230 nan 0.000 0.431 21 E N 3.067 123.425 120.200 0.263 0.000 2.392 21 E HA 0.252 4.601 4.350 -0.001 0.000 0.264 21 E C -0.694 176.057 176.600 0.251 0.000 1.024 21 E CA -0.028 56.603 56.400 0.385 0.000 0.903 21 E CB 0.600 30.601 29.700 0.501 0.000 0.963 21 E HN 0.731 nan 8.360 nan 0.000 0.432 22 T N 0.962 115.677 114.554 0.269 0.000 2.916 22 T HA 0.220 4.569 4.350 -0.001 0.000 0.292 22 T C -0.551 174.251 174.700 0.170 0.000 1.064 22 T CA -1.107 61.100 62.100 0.178 0.000 1.011 22 T CB 1.476 70.430 68.868 0.143 0.000 1.152 22 T HN 0.387 nan 8.240 nan 0.000 0.510 23 D N 0.391 120.847 120.400 0.095 0.000 2.468 23 D HA 0.493 5.132 4.640 -0.001 0.000 0.218 23 D C 0.770 177.074 176.300 0.007 0.000 1.155 23 D CA 1.071 55.114 54.000 0.072 0.000 0.924 23 D CB -0.765 40.060 40.800 0.042 0.000 1.029 23 D HN 1.180 nan 8.370 nan 0.000 0.515 24 G N 3.686 112.488 108.800 0.003 0.000 2.690 24 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.686 24 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.686 24 G C -2.718 171.839 174.900 -0.571 0.000 1.277 24 G CA -0.824 44.083 45.100 -0.322 0.000 0.799 24 G HN 0.415 nan 8.290 nan 0.000 0.613 25 P HA 0.277 nan 4.420 nan 0.000 0.258 25 P C 1.179 178.261 177.300 -0.363 0.000 1.187 25 P CA 1.895 64.418 63.100 -0.961 0.000 0.767 25 P CB 0.288 31.177 31.700 -1.350 0.000 0.770 26 G N 2.634 111.351 108.800 -0.138 0.000 2.203 26 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.263 26 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.263 26 G C 0.545 175.406 174.900 -0.065 0.000 1.012 26 G CA 0.003 45.063 45.100 -0.066 0.000 0.749 26 G HN 0.866 nan 8.290 nan 0.000 0.512 27 G N -0.651 108.109 108.800 -0.067 0.000 2.531 27 G HA2 0.504 4.463 3.960 -0.001 0.000 0.281 27 G HA3 0.504 4.463 3.960 -0.001 0.000 0.281 27 G C 0.202 175.100 174.900 -0.005 0.000 1.382 27 G CA -0.475 44.597 45.100 -0.047 0.000 1.045 27 G HN 0.315 nan 8.290 nan 0.000 0.533 28 N N 1.420 120.120 118.700 -0.001 0.000 2.454 28 N HA 0.192 4.931 4.740 -0.001 0.000 0.254 28 N C -2.199 173.332 175.510 0.034 0.000 1.228 28 N CA -0.810 52.248 53.050 0.012 0.000 0.900 28 N CB 0.633 39.126 38.487 0.008 0.000 1.089 28 N HN 0.198 nan 8.380 nan 0.000 0.449 29 P HA 0.029 nan 4.420 nan 0.000 0.271 29 P C 0.546 177.879 177.300 0.054 0.000 1.216 29 P CA -0.044 63.088 63.100 0.054 0.000 0.776 29 P CB 0.597 32.320 31.700 0.038 0.000 0.881 30 T N -0.877 113.723 114.554 0.076 0.000 3.054 30 T HA 0.203 4.552 4.350 -0.001 0.000 0.259 30 T C 1.346 176.074 174.700 0.047 0.000 1.092 30 T CA 1.091 63.232 62.100 0.068 0.000 1.121 30 T CB -0.577 68.349 68.868 0.097 0.000 0.912 30 T HN 0.610 nan 8.240 nan 0.000 0.489 31 G N 1.113 109.937 108.800 0.041 0.000 2.284 31 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.201 31 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.201 31 G C 0.212 175.106 174.900 -0.010 0.000 0.998 31 G CA -0.423 44.685 45.100 0.013 0.000 0.651 31 G HN 0.628 nan 8.290 nan 0.000 0.489 32 R N 0.457 120.959 120.500 0.002 0.000 2.500 32 R HA 0.703 5.042 4.340 -0.001 0.000 0.275 32 R C 0.237 176.471 176.300 -0.109 0.000 1.051 32 R CA -0.236 55.809 56.100 -0.091 0.000 1.088 32 R CB 0.704 30.967 30.300 -0.060 0.000 1.063 32 R HN 0.448 nan 8.270 nan 0.000 0.511 33 R N 0.687 120.998 120.500 -0.316 0.000 2.698 33 R HA 0.466 4.805 4.340 -0.001 0.000 0.275 33 R C -1.697 174.350 176.300 -0.421 0.000 1.001 33 R CA -0.929 55.048 56.100 -0.205 0.000 0.896 33 R CB 0.540 30.779 30.300 -0.101 0.000 1.218 33 R HN 0.461 nan 8.270 nan 0.000 0.462 34 Y N -0.920 119.347 120.300 -0.056 0.000 2.562 34 Y HA 0.366 4.915 4.550 -0.001 0.000 0.345 34 Y C -0.573 175.270 175.900 -0.096 0.000 1.045 34 Y CA -1.306 56.754 58.100 -0.067 0.000 1.028 34 Y CB 2.152 40.557 38.460 -0.092 0.000 1.297 34 Y HN 0.805 nan 8.280 nan 0.000 0.463 35 D N 1.160 121.619 120.400 0.098 0.000 2.350 35 D HA 0.083 4.723 4.640 -0.001 0.000 0.249 35 D C 0.932 177.238 176.300 0.011 0.000 1.119 35 D CA -0.192 53.827 54.000 0.032 0.000 0.886 35 D CB 1.184 42.001 40.800 0.027 0.000 1.195 35 D HN 0.552 nan 8.370 nan 0.000 0.437 36 L N 4.794 126.007 121.223 -0.017 0.000 2.043 36 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 36 L C 1.984 178.849 176.870 -0.007 0.000 1.075 36 L CA 2.524 57.351 54.840 -0.022 0.000 0.752 36 L CB -0.846 41.224 42.059 0.019 0.000 0.891 36 L HN 0.626 nan 8.230 nan 0.000 0.432 37 A N -1.175 121.645 122.820 -0.001 0.000 2.015 37 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 37 A C 2.369 179.952 177.584 -0.002 0.000 1.163 37 A CA 1.578 53.610 52.037 -0.008 0.000 0.646 37 A CB -0.955 18.038 19.000 -0.012 0.000 0.806 37 A HN 0.679 nan 8.150 nan 0.000 0.448 38 S N -0.714 114.994 115.700 0.013 0.000 2.561 38 S HA 0.212 4.681 4.470 -0.001 0.000 0.225 38 S C 0.628 175.245 174.600 0.027 0.000 0.977 38 S CA 0.360 58.581 58.200 0.034 0.000 0.926 38 S CB -1.185 62.060 63.200 0.075 0.000 0.769 38 S HN 1.008 nan 8.310 nan 0.000 0.533 39 V N -1.444 118.463 119.914 -0.012 0.000 2.881 39 V HA 0.693 4.812 4.120 -0.001 0.000 0.316 39 V C -0.380 175.723 176.094 0.014 0.000 1.070 39 V CA -0.677 61.612 62.300 -0.018 0.000 0.976 39 V CB 1.394 33.133 31.823 -0.139 0.000 1.038 39 V HN 0.119 nan 8.190 nan 0.000 0.446 40 T N 4.906 119.488 114.554 0.046 0.000 2.762 40 T HA 0.496 4.845 4.350 -0.001 0.000 0.303 40 T C -0.302 174.436 174.700 0.062 0.000 0.977 40 T CA -0.034 62.085 62.100 0.032 0.000 0.961 40 T CB 0.488 69.364 68.868 0.013 0.000 0.944 40 T HN 0.613 nan 8.240 nan 0.000 0.481 41 L N 4.700 125.952 121.223 0.048 0.000 2.456 41 L HA 0.419 4.758 4.340 -0.001 0.000 0.272 41 L C -0.279 176.609 176.870 0.029 0.000 1.189 41 L CA 0.410 55.289 54.840 0.066 0.000 0.846 41 L CB 0.189 42.273 42.059 0.041 0.000 1.111 41 L HN 0.550 nan 8.230 nan 0.000 0.475 42 L N 4.062 125.298 121.223 0.021 0.000 2.283 42 L HA 0.576 4.915 4.340 -0.001 0.000 0.259 42 L C -2.274 174.584 176.870 -0.021 0.000 1.027 42 L CA -2.162 52.662 54.840 -0.026 0.000 0.828 42 L CB 1.868 43.872 42.059 -0.092 0.000 1.380 42 L HN 0.411 nan 8.230 nan 0.000 0.425 43 P HA 0.055 nan 4.420 nan 0.000 0.268 43 P C -2.327 174.968 177.300 -0.009 0.000 1.204 43 P CA -0.856 62.247 63.100 0.003 0.000 0.768 43 P CB 0.062 31.770 31.700 0.014 0.000 0.842 44 P HA 0.178 nan 4.420 nan 0.000 0.237 44 P C -0.734 176.691 177.300 0.208 0.000 1.723 44 P CA 0.525 63.694 63.100 0.115 0.000 0.882 44 P CB -0.258 31.578 31.700 0.227 0.000 1.810 45 A N -0.002 122.892 122.820 0.124 0.000 2.583 45 A HA 0.602 4.921 4.320 -0.001 0.000 0.292 45 A C -0.500 177.158 177.584 0.123 0.000 1.045 45 A CA -0.507 51.661 52.037 0.220 0.000 0.672 45 A CB 0.702 19.799 19.000 0.160 0.000 1.283 45 A HN 0.074 nan 8.150 nan 0.000 0.419 46 T N 0.495 115.148 114.554 0.164 0.000 3.410 46 T HA 0.603 4.952 4.350 -0.001 0.000 0.328 46 T C -2.595 172.157 174.700 0.087 0.000 1.567 46 T CA -1.220 60.941 62.100 0.102 0.000 1.626 46 T CB 0.416 69.359 68.868 0.125 0.000 0.939 46 T HN 0.549 nan 8.240 nan 0.000 0.656 47 P HA 0.146 nan 4.420 nan 0.000 0.271 47 P C 1.142 178.462 177.300 0.033 0.000 1.216 47 P CA -0.138 62.989 63.100 0.046 0.000 0.776 47 P CB 1.448 33.172 31.700 0.041 0.000 0.881 48 T N -0.314 114.252 114.554 0.020 0.000 3.014 48 T HA 0.040 4.389 4.350 -0.001 0.000 0.263 48 T C 0.670 175.377 174.700 0.010 0.000 1.078 48 T CA 0.537 62.645 62.100 0.013 0.000 1.135 48 T CB -0.165 68.704 68.868 0.002 0.000 0.895 48 T HN 0.666 nan 8.240 nan 0.000 0.480 49 K N -0.002 120.402 120.400 0.007 0.000 2.575 49 K HA 0.623 4.943 4.320 -0.001 0.000 0.279 49 K C -2.036 174.566 176.600 0.003 0.000 0.969 49 K CA -1.135 55.156 56.287 0.006 0.000 0.868 49 K CB 1.226 33.723 32.500 -0.004 0.000 1.457 49 K HN 0.112 nan 8.250 nan 0.000 0.426 50 I N 2.015 122.588 120.570 0.005 0.000 2.410 50 I HA 0.276 4.445 4.170 -0.001 0.000 0.286 50 I C -0.945 175.144 176.117 -0.046 0.000 1.009 50 I CA -1.230 60.066 61.300 -0.007 0.000 1.111 50 I CB 2.058 40.071 38.000 0.021 0.000 1.262 50 I HN 0.312 nan 8.210 nan 0.000 0.443 51 V N 5.366 125.236 119.914 -0.074 0.000 2.398 51 V HA 0.410 4.530 4.120 -0.001 0.000 0.286 51 V C -0.196 175.774 176.094 -0.207 0.000 1.026 51 V CA -0.450 61.777 62.300 -0.121 0.000 0.868 51 V CB 1.353 33.131 31.823 -0.076 0.000 0.982 51 V HN 0.808 nan 8.190 nan 0.000 0.443 52 C N 4.397 123.430 119.300 -0.446 0.000 2.507 52 C HA 0.741 5.201 4.460 -0.001 0.000 0.319 52 C C 0.188 174.902 174.990 -0.461 0.000 1.208 52 C CA -0.928 57.715 59.018 -0.624 0.000 1.619 52 C CB 1.347 28.286 27.740 -1.336 0.000 2.230 52 C HN 0.621 nan 8.230 nan 0.000 0.492 53 V N 2.547 122.399 119.914 -0.104 0.000 2.567 53 V HA 0.593 4.712 4.120 -0.001 0.000 0.289 53 V C 1.071 177.371 176.094 0.343 0.000 1.049 53 V CA 0.566 62.931 62.300 0.109 0.000 0.969 53 V CB 1.335 33.226 31.823 0.114 0.000 0.995 53 V HN 1.169 nan 8.190 nan 0.000 0.471 54 G N 3.134 112.168 108.800 0.390 0.000 3.224 54 G HA2 0.074 4.033 3.960 -0.001 0.000 0.161 54 G HA3 0.074 4.033 3.960 -0.001 0.000 0.161 54 G C 0.404 175.495 174.900 0.319 0.000 1.872 54 G CA -0.366 45.001 45.100 0.445 0.000 1.012 54 G HN 0.619 nan 8.290 nan 0.000 0.504 55 R N 1.011 121.667 120.500 0.260 0.000 2.421 55 R HA 0.102 4.441 4.340 -0.001 0.000 0.305 55 R C -0.273 176.164 176.300 0.229 0.000 1.039 55 R CA 0.249 56.482 56.100 0.221 0.000 1.003 55 R CB 0.054 30.456 30.300 0.169 0.000 0.959 55 R HN 0.467 nan 8.270 nan 0.000 0.427 56 N N 2.790 121.632 118.700 0.236 0.000 2.116 56 N HA 0.128 4.867 4.740 -0.001 0.000 0.230 56 N C -1.679 173.729 175.510 -0.169 0.000 1.326 56 N CA -0.020 53.085 53.050 0.092 0.000 0.867 56 N CB 0.462 39.005 38.487 0.094 0.000 1.174 56 N HN 0.446 nan 8.380 nan 0.000 0.506 74 K N 0.402 120.886 120.400 0.140 0.000 2.167 74 K HA 0.125 4.445 4.320 -0.001 0.000 0.203 74 K C 0.178 176.861 176.600 0.138 0.000 1.052 74 K CA 0.625 56.988 56.287 0.127 0.000 0.956 74 K CB 0.690 33.220 32.500 0.049 0.000 0.735 74 K HN 0.506 nan 8.250 nan 0.000 0.451 75 E N 0.774 120.952 120.200 -0.038 0.000 2.393 75 E HA 0.343 4.692 4.350 -0.001 0.000 0.273 75 E C -2.819 173.305 176.600 -0.792 0.000 0.918 75 E CA -2.977 53.088 56.400 -0.558 0.000 0.773 75 E CB 2.030 31.401 29.700 -0.549 0.000 1.275 75 E HN -0.112 nan 8.360 nan 0.000 0.451 76 P HA 0.066 nan 4.420 nan 0.000 0.268 76 P C -0.438 176.675 177.300 -0.311 0.000 1.204 76 P CA -0.003 62.565 63.100 -0.888 0.000 0.768 76 P CB 0.504 31.700 31.700 -0.840 0.000 0.842 77 G N 3.263 112.026 108.800 -0.061 0.000 2.370 77 G HA2 0.528 4.488 3.960 -0.001 0.000 0.272 77 G HA3 0.528 4.488 3.960 -0.001 0.000 0.272 77 G C -0.900 174.072 174.900 0.120 0.000 1.208 77 G CA -0.410 44.719 45.100 0.047 0.000 0.856 77 G HN 0.381 nan 8.290 nan 0.000 0.500 78 L N 1.351 122.646 121.223 0.121 0.000 2.341 78 L HA 0.763 5.102 4.340 -0.001 0.000 0.267 78 L C -0.571 176.412 176.870 0.189 0.000 1.009 78 L CA -1.015 53.908 54.840 0.138 0.000 0.819 78 L CB 2.190 44.337 42.059 0.145 0.000 1.323 78 L HN 0.683 nan 8.230 nan 0.000 0.425 79 F N 0.034 120.017 119.950 0.055 0.000 2.645 79 F HA 0.776 5.302 4.527 -0.001 0.000 0.310 79 F C -1.693 174.165 175.800 0.095 0.000 1.102 79 F CA -1.109 56.914 58.000 0.039 0.000 0.952 79 F CB 1.171 40.242 39.000 0.119 0.000 1.326 79 F HN 0.138 nan 8.300 nan 0.000 0.456 80 L N 2.210 123.571 121.223 0.231 0.000 2.334 80 L HA 0.642 4.981 4.340 -0.001 0.000 0.272 80 L C -0.575 176.425 176.870 0.216 0.000 1.020 80 L CA -0.945 53.967 54.840 0.120 0.000 0.812 80 L CB 2.168 44.281 42.059 0.090 0.000 1.264 80 L HN 0.684 nan 8.230 nan 0.000 0.439 81 K N 0.470 120.949 120.400 0.133 0.000 2.378 81 K HA 0.536 4.855 4.320 -0.001 0.000 0.252 81 K C -0.295 176.363 176.600 0.097 0.000 0.931 81 K CA -0.631 55.753 56.287 0.161 0.000 0.794 81 K CB 2.265 34.870 32.500 0.176 0.000 1.181 81 K HN 0.746 nan 8.250 nan 0.000 0.425 82 G N 1.678 110.530 108.800 0.087 0.000 2.507 82 G HA2 0.180 4.139 3.960 -0.001 0.000 0.271 82 G HA3 0.180 4.139 3.960 -0.001 0.000 0.271 82 G C -1.579 173.356 174.900 0.059 0.000 1.189 82 G CA -1.241 43.894 45.100 0.058 0.000 0.859 82 G HN 0.336 nan 8.290 nan 0.000 0.542 83 P HA -0.122 nan 4.420 nan 0.000 0.228 83 P C 1.277 178.606 177.300 0.049 0.000 1.151 83 P CA 0.722 63.850 63.100 0.047 0.000 0.770 83 P CB 0.078 31.800 31.700 0.036 0.000 0.786 84 N N 0.680 119.407 118.700 0.045 0.000 2.453 84 N HA -0.101 4.638 4.740 -0.001 0.000 0.183 84 N C 1.527 177.074 175.510 0.061 0.000 1.041 84 N CA 1.120 54.196 53.050 0.043 0.000 0.900 84 N CB -0.758 37.747 38.487 0.029 0.000 0.961 84 N HN 0.047 nan 8.380 nan 0.000 0.443 85 A N 1.296 124.165 122.820 0.081 0.000 2.066 85 A HA 0.152 4.471 4.320 -0.001 0.000 0.218 85 A C 1.361 179.026 177.584 0.135 0.000 1.157 85 A CA -0.123 51.992 52.037 0.129 0.000 0.670 85 A CB -0.381 18.721 19.000 0.170 0.000 0.804 85 A HN 0.263 nan 8.150 nan 0.000 0.453 86 L N 0.347 121.629 121.223 0.098 0.000 2.525 86 L HA 0.274 4.613 4.340 -0.001 0.000 0.278 86 L C 0.393 177.311 176.870 0.080 0.000 1.218 86 L CA -0.019 54.871 54.840 0.083 0.000 0.878 86 L CB 0.445 42.539 42.059 0.058 0.000 1.127 86 L HN 0.322 nan 8.230 nan 0.000 0.492 87 A N 4.601 127.467 122.820 0.077 0.000 2.422 87 A HA 0.577 4.896 4.320 -0.001 0.000 0.302 87 A C -0.515 177.099 177.584 0.050 0.000 1.041 87 A CA -0.834 51.246 52.037 0.072 0.000 0.708 87 A CB 1.113 20.169 19.000 0.093 0.000 1.257 87 A HN 0.733 nan 8.150 nan 0.000 0.414 88 R N 2.445 122.967 120.500 0.038 0.000 2.585 88 R HA 0.230 4.570 4.340 -0.001 0.000 0.275 88 R C -2.288 174.025 176.300 0.020 0.000 1.018 88 R CA -0.842 55.271 56.100 0.021 0.000 1.072 88 R CB 0.209 30.517 30.300 0.014 0.000 0.953 88 R HN 0.527 nan 8.270 nan 0.000 0.419 89 P HA 0.070 nan 4.420 nan 0.000 0.281 89 P C -0.273 177.013 177.300 -0.023 0.000 1.249 89 P CA -0.417 62.676 63.100 -0.012 0.000 0.810 89 P CB 0.912 32.578 31.700 -0.056 0.000 1.008 90 G N 1.868 110.658 108.800 -0.016 0.000 2.406 90 G HA2 0.027 3.986 3.960 -0.001 0.000 0.251 90 G HA3 0.027 3.986 3.960 -0.001 0.000 0.251 90 G C 0.226 175.037 174.900 -0.148 0.000 1.271 90 G CA -0.342 44.697 45.100 -0.102 0.000 0.859 90 G HN 0.565 nan 8.290 nan 0.000 0.540 91 N N 2.647 121.245 118.700 -0.170 0.000 2.468 91 N HA 0.080 4.819 4.740 -0.001 0.000 0.265 91 N C -1.384 173.963 175.510 -0.271 0.000 1.199 91 N CA -1.540 51.421 53.050 -0.149 0.000 0.928 91 N CB 1.708 40.136 38.487 -0.099 0.000 1.059 91 N HN 0.037 nan 8.380 nan 0.000 0.467 92 P HA -0.080 nan 4.420 nan 0.000 0.218 92 P C 0.836 177.968 177.300 -0.281 0.000 1.146 92 P CA 1.137 64.081 63.100 -0.259 0.000 0.813 92 P CB 0.321 32.036 31.700 0.024 0.000 0.778 93 R N -1.075 119.326 120.500 -0.165 0.000 2.276 93 R HA 0.030 4.370 4.340 -0.001 0.000 0.203 93 R C 0.137 176.324 176.300 -0.188 0.000 1.017 93 R CA 0.862 56.881 56.100 -0.134 0.000 1.010 93 R CB -0.427 29.836 30.300 -0.062 0.000 0.900 93 R HN 0.079 nan 8.270 nan 0.000 0.469 94 D N -2.160 118.076 120.400 -0.273 0.000 3.361 94 D HA 0.129 4.768 4.640 -0.001 0.000 0.246 94 D C -2.310 173.742 176.300 -0.413 0.000 1.395 94 D CA -1.385 52.449 54.000 -0.277 0.000 0.839 94 D CB 0.691 41.402 40.800 -0.149 0.000 1.469 94 D HN -0.203 nan 8.370 nan 0.000 0.636 95 P HA -0.156 nan 4.420 nan 0.000 0.209 95 P C 1.147 177.976 177.300 -0.785 0.000 1.167 95 P CA 1.645 64.044 63.100 -1.168 0.000 0.941 95 P CB -0.064 30.294 31.700 -2.236 0.000 0.787 96 W N -1.067 120.143 121.300 -0.150 0.000 2.525 96 W HA 0.078 4.737 4.660 -0.002 0.000 0.259 96 W C 2.333 178.823 176.519 -0.048 0.000 1.253 96 W CA 0.529 57.834 57.345 -0.066 0.000 1.262 96 W CB -1.188 28.239 29.460 -0.054 0.000 1.122 96 W HN 0.035 nan 8.180 nan 0.000 0.607 97 G N -0.276 108.547 108.800 0.037 0.000 2.777 97 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.211 97 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.211 97 G C 1.287 176.187 174.900 -0.000 0.000 1.149 97 G CA 1.370 46.487 45.100 0.029 0.000 0.785 97 G HN 0.292 nan 8.290 nan 0.000 0.536 98 T N -3.005 111.525 114.554 -0.040 0.000 2.964 98 T HA 0.542 4.891 4.350 -0.001 0.000 0.250 98 T C 1.296 175.989 174.700 -0.012 0.000 0.982 98 T CA 0.586 62.666 62.100 -0.034 0.000 0.959 98 T CB 0.232 69.059 68.868 -0.068 0.000 1.141 98 T HN 0.321 nan 8.240 nan 0.000 0.494 99 A N 2.031 124.845 122.820 -0.010 0.000 2.540 99 A HA 0.320 4.639 4.320 -0.001 0.000 0.239 99 A C 0.303 177.927 177.584 0.066 0.000 1.061 99 A CA -0.206 51.851 52.037 0.034 0.000 0.758 99 A CB -0.261 18.788 19.000 0.082 0.000 0.991 99 A HN 0.621 nan 8.150 nan 0.000 0.502 100 E N 3.335 123.571 120.200 0.059 0.000 2.217 100 E HA 0.281 4.630 4.350 -0.001 0.000 0.279 100 E C -2.335 174.316 176.600 0.086 0.000 1.068 100 E CA -1.690 54.750 56.400 0.065 0.000 0.882 100 E CB 0.331 30.065 29.700 0.056 0.000 1.039 100 E HN 0.406 nan 8.360 nan 0.000 0.418 101 P HA -0.027 nan 4.420 nan 0.000 0.268 101 P C -1.120 176.240 177.300 0.100 0.000 1.205 101 P CA -0.239 62.919 63.100 0.097 0.000 0.771 101 P CB 0.770 32.523 31.700 0.087 0.000 0.858 102 V N 6.027 126.002 119.914 0.101 0.000 2.334 102 V HA 0.221 4.340 4.120 -0.001 0.000 0.267 102 V C -2.028 174.133 176.094 0.113 0.000 1.040 102 V CA -1.860 60.508 62.300 0.113 0.000 0.866 102 V CB 0.720 32.588 31.823 0.074 0.000 1.019 102 V HN 0.534 nan 8.190 nan 0.000 0.468 103 P HA -0.020 nan 4.420 nan 0.000 0.266 103 P C -0.780 176.603 177.300 0.139 0.000 1.195 103 P CA -0.003 63.178 63.100 0.135 0.000 0.768 103 P CB 0.214 31.991 31.700 0.127 0.000 0.838 104 Y N 5.765 126.087 120.300 0.035 0.000 2.539 104 Y HA 0.245 4.794 4.550 -0.001 0.000 0.352 104 Y C -2.093 173.784 175.900 -0.038 0.000 1.004 104 Y CA -2.613 55.485 58.100 -0.003 0.000 1.278 104 Y CB -0.371 38.079 38.460 -0.016 0.000 1.136 104 Y HN 0.389 nan 8.280 nan 0.000 0.528 105 P HA -0.164 nan 4.420 nan 0.000 0.264 105 P C 0.304 177.511 177.300 -0.155 0.000 1.179 105 P CA 0.526 63.434 63.100 -0.320 0.000 0.763 105 P CB 0.376 31.406 31.700 -1.116 0.000 0.806 106 F N 4.159 123.982 119.950 -0.212 0.000 2.456 106 F HA -0.003 4.523 4.527 -0.001 0.000 0.298 106 F C 1.376 177.149 175.800 -0.045 0.000 1.104 106 F CA 0.603 58.561 58.000 -0.070 0.000 1.435 106 F CB -0.517 38.472 39.000 -0.019 0.000 1.078 106 F HN 0.242 nan 8.300 nan 0.000 0.546 107 F N -0.673 119.207 119.950 -0.116 0.000 2.797 107 F HA 0.327 4.853 4.527 -0.001 0.000 0.302 107 F C 0.577 176.304 175.800 -0.122 0.000 1.130 107 F CA 0.178 58.046 58.000 -0.221 0.000 1.387 107 F CB -1.271 37.667 39.000 -0.104 0.000 1.107 107 F HN -0.102 nan 8.300 nan 0.000 0.577 108 T N -0.237 114.159 114.554 -0.264 0.000 2.887 108 T HA 0.483 4.832 4.350 -0.001 0.000 0.292 108 T C -0.158 174.577 174.700 0.059 0.000 1.087 108 T CA -0.387 61.678 62.100 -0.059 0.000 1.009 108 T CB 1.936 70.742 68.868 -0.104 0.000 1.203 108 T HN 0.290 nan 8.240 nan 0.000 0.518 109 E N 0.149 120.411 120.200 0.104 0.000 2.744 109 E HA 0.147 4.497 4.350 -0.001 0.000 0.210 109 E C -0.603 176.105 176.600 0.179 0.000 0.950 109 E CA 0.028 56.534 56.400 0.176 0.000 1.282 109 E CB 0.944 30.679 29.700 0.059 0.000 1.123 109 E HN 0.558 nan 8.360 nan 0.000 0.544 110 E N 1.649 121.923 120.200 0.122 0.000 3.568 110 E HA 0.170 4.519 4.350 -0.001 0.000 0.213 110 E C -1.312 175.358 176.600 0.116 0.000 1.197 110 E CA -0.369 56.109 56.400 0.130 0.000 1.126 110 E CB 0.864 30.588 29.700 0.040 0.000 1.285 110 E HN -0.055 nan 8.360 nan 0.000 0.418 111 L N 2.533 123.806 121.223 0.085 0.000 2.278 111 L HA 0.283 4.622 4.340 -0.001 0.000 0.287 111 L C -0.813 176.113 176.870 0.093 0.000 1.072 111 L CA -0.115 54.665 54.840 -0.100 0.000 0.819 111 L CB -0.021 41.698 42.059 -0.566 0.000 1.176 111 L HN 0.286 nan 8.230 nan 0.000 0.435 112 H N 3.350 122.290 119.070 -0.217 0.000 2.651 112 H HA 0.570 5.126 4.556 -0.001 0.000 0.353 112 H C -1.009 174.207 175.328 -0.187 0.000 1.178 112 H CA -0.318 55.596 56.048 -0.222 0.000 1.224 112 H CB 1.400 30.999 29.762 -0.272 0.000 1.702 112 H HN 0.537 nan 8.280 nan 0.000 0.550 113 Y N -1.788 118.495 120.300 -0.028 0.000 2.524 113 Y HA 0.740 5.290 4.550 -0.001 0.000 0.344 113 Y C -0.990 174.897 175.900 -0.021 0.000 1.012 113 Y CA -1.186 56.883 58.100 -0.052 0.000 1.068 113 Y CB 1.490 39.914 38.460 -0.060 0.000 1.249 113 Y HN 0.527 nan 8.280 nan 0.000 0.468 114 E N 1.428 121.728 120.200 0.167 0.000 2.378 114 E HA 0.358 4.707 4.350 -0.001 0.000 0.282 114 E C -0.893 175.796 176.600 0.150 0.000 0.910 114 E CA -0.680 55.782 56.400 0.103 0.000 0.816 114 E CB 1.736 31.460 29.700 0.041 0.000 1.359 114 E HN 1.085 nan 8.360 nan 0.000 0.397 115 G N 2.758 111.653 108.800 0.159 0.000 2.403 115 G HA2 0.368 4.327 3.960 -0.001 0.000 0.259 115 G HA3 0.368 4.327 3.960 -0.001 0.000 0.259 115 G C -0.255 174.690 174.900 0.075 0.000 1.244 115 G CA 0.070 45.231 45.100 0.102 0.000 0.849 115 G HN 0.417 nan 8.290 nan 0.000 0.532 116 E N 0.070 120.322 120.200 0.088 0.000 2.433 116 E HA 0.304 4.653 4.350 -0.001 0.000 0.278 116 E C -1.347 175.322 176.600 0.116 0.000 0.976 116 E CA -1.001 55.464 56.400 0.108 0.000 0.793 116 E CB 2.468 32.248 29.700 0.134 0.000 1.311 116 E HN 0.367 nan 8.360 nan 0.000 0.460 117 L N 1.495 122.804 121.223 0.142 0.000 2.305 117 L HA 0.633 4.972 4.340 -0.001 0.000 0.281 117 L C -0.968 176.000 176.870 0.163 0.000 1.085 117 L CA 0.104 55.035 54.840 0.153 0.000 0.813 117 L CB 0.840 42.993 42.059 0.157 0.000 1.157 117 L HN 0.629 nan 8.230 nan 0.000 0.436 118 A N 4.830 127.750 122.820 0.167 0.000 2.355 118 A HA 0.816 5.135 4.320 -0.001 0.000 0.324 118 A C -1.214 176.461 177.584 0.151 0.000 1.117 118 A CA -0.618 51.503 52.037 0.139 0.000 0.785 118 A CB 1.606 20.669 19.000 0.105 0.000 1.254 118 A HN 0.543 nan 8.150 nan 0.000 0.453 119 V N 1.667 121.630 119.914 0.081 0.000 2.495 119 V HA 0.461 4.580 4.120 -0.001 0.000 0.298 119 V C -0.482 175.580 176.094 -0.054 0.000 1.031 119 V CA -0.526 61.757 62.300 -0.029 0.000 0.871 119 V CB 1.641 33.451 31.823 -0.021 0.000 0.988 119 V HN 0.623 nan 8.190 nan 0.000 0.432 120 V N 5.420 125.267 119.914 -0.112 0.000 2.334 120 V HA 0.331 4.450 4.120 -0.001 0.000 0.281 120 V C 0.133 176.177 176.094 -0.083 0.000 1.016 120 V CA -0.614 61.657 62.300 -0.049 0.000 0.832 120 V CB 1.671 33.500 31.823 0.009 0.000 0.999 120 V HN 0.646 nan 8.190 nan 0.000 0.439 121 V N 4.627 124.512 119.914 -0.050 0.000 2.740 121 V HA 0.272 4.391 4.120 -0.001 0.000 0.303 121 V C 1.401 177.473 176.094 -0.036 0.000 1.054 121 V CA 1.175 63.449 62.300 -0.043 0.000 1.106 121 V CB 1.064 32.870 31.823 -0.029 0.000 0.957 121 V HN 0.995 nan 8.190 nan 0.000 0.486 122 G N 2.662 111.443 108.800 -0.031 0.000 2.727 122 G HA2 0.124 4.084 3.960 -0.001 0.000 0.203 122 G HA3 0.124 4.084 3.960 -0.001 0.000 0.203 122 G C 0.141 175.023 174.900 -0.030 0.000 1.117 122 G CA -0.024 45.049 45.100 -0.046 0.000 0.817 122 G HN 0.660 nan 8.290 nan 0.000 0.553 123 D N -0.039 120.371 120.400 0.017 0.000 2.481 123 D HA 0.311 4.950 4.640 -0.001 0.000 0.244 123 D C -0.354 176.011 176.300 0.109 0.000 1.057 123 D CA -0.640 53.386 54.000 0.044 0.000 0.848 123 D CB 2.314 43.115 40.800 0.002 0.000 1.388 123 D HN 0.035 nan 8.370 nan 0.000 0.475 124 R N 1.423 121.958 120.500 0.058 0.000 2.566 124 R HA 0.039 4.379 4.340 -0.001 0.000 0.273 124 R C -0.525 175.784 176.300 0.015 0.000 0.981 124 R CA 0.582 56.692 56.100 0.016 0.000 1.091 124 R CB 0.273 30.568 30.300 -0.009 0.000 0.924 124 R HN 0.416 nan 8.270 nan 0.000 0.411 125 M N 5.253 124.798 119.600 -0.091 0.000 2.134 125 M HA 0.349 4.828 4.480 -0.001 0.000 0.310 125 M C -0.540 175.638 176.300 -0.204 0.000 0.966 125 M CA -0.420 54.754 55.300 -0.211 0.000 0.922 125 M CB 2.184 34.624 32.600 -0.267 0.000 1.537 125 M HN 0.537 nan 8.290 nan 0.000 0.424 126 R N 2.195 122.573 120.500 -0.203 0.000 2.515 126 R HA 0.361 4.700 4.340 -0.001 0.000 0.291 126 R C -0.958 175.248 176.300 -0.157 0.000 1.046 126 R CA -0.374 55.578 56.100 -0.247 0.000 0.914 126 R CB 0.852 30.965 30.300 -0.312 0.000 1.191 126 R HN 0.926 nan 8.270 nan 0.000 0.435 127 H N 1.100 120.091 119.070 -0.131 0.000 2.672 127 H HA -0.131 4.424 4.556 -0.001 0.000 0.325 127 H C -0.939 174.333 175.328 -0.094 0.000 1.158 127 H CA 0.223 56.214 56.048 -0.095 0.000 1.134 127 H CB -0.916 28.809 29.762 -0.062 0.000 1.553 127 H HN 0.130 nan 8.280 nan 0.000 0.419 128 V N 2.726 122.625 119.914 -0.024 0.000 2.370 128 V HA 0.256 4.375 4.120 -0.001 0.000 0.283 128 V C -1.428 174.645 176.094 -0.035 0.000 1.023 128 V CA -1.454 60.798 62.300 -0.081 0.000 0.857 128 V CB 1.553 33.209 31.823 -0.279 0.000 0.985 128 V HN 0.205 nan 8.190 nan 0.000 0.443 129 P HA 0.204 nan 4.420 nan 0.000 0.272 129 P C -2.370 174.943 177.300 0.022 0.000 1.223 129 P CA -1.540 61.569 63.100 0.015 0.000 0.784 129 P CB 0.735 32.449 31.700 0.023 0.000 0.923 130 P HA -0.228 nan 4.420 nan 0.000 0.216 130 P C 1.515 178.842 177.300 0.045 0.000 1.157 130 P CA 1.832 64.956 63.100 0.041 0.000 0.880 130 P CB -0.241 31.487 31.700 0.046 0.000 0.791 131 E N 0.289 120.514 120.200 0.042 0.000 2.401 131 E HA -0.181 4.169 4.350 -0.001 0.000 0.199 131 E C 1.111 177.747 176.600 0.059 0.000 1.023 131 E CA 1.280 57.707 56.400 0.044 0.000 0.859 131 E CB -0.618 29.103 29.700 0.036 0.000 0.780 131 E HN 0.358 nan 8.360 nan 0.000 0.523 132 K N -0.208 120.236 120.400 0.073 0.000 2.374 132 K HA 0.336 4.655 4.320 -0.001 0.000 0.202 132 K C 1.791 178.503 176.600 0.187 0.000 1.040 132 K CA 0.400 56.760 56.287 0.121 0.000 1.085 132 K CB 0.755 33.339 32.500 0.139 0.000 0.873 132 K HN 0.092 nan 8.250 nan 0.000 0.539 133 A N 1.683 124.568 122.820 0.108 0.000 1.877 133 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 133 A C 1.959 179.635 177.584 0.153 0.000 1.186 133 A CA 1.217 53.307 52.037 0.088 0.000 0.620 133 A CB -0.582 18.441 19.000 0.038 0.000 0.822 133 A HN 0.181 nan 8.150 nan 0.000 0.443 134 L N -0.454 120.847 121.223 0.131 0.000 2.353 134 L HA -0.165 4.174 4.340 -0.001 0.000 0.220 134 L C 2.060 178.998 176.870 0.115 0.000 1.133 134 L CA 1.503 56.423 54.840 0.133 0.000 0.798 134 L CB -0.648 41.493 42.059 0.137 0.000 0.922 134 L HN 0.445 nan 8.230 nan 0.000 0.445 135 D N -0.455 120.016 120.400 0.118 0.000 2.310 135 D HA -0.166 4.473 4.640 -0.001 0.000 0.212 135 D C 1.647 177.901 176.300 -0.077 0.000 0.965 135 D CA 1.012 55.020 54.000 0.013 0.000 0.879 135 D CB 0.145 40.922 40.800 -0.037 0.000 0.921 135 D HN 0.371 nan 8.370 nan 0.000 0.510 136 H N -1.445 117.616 119.070 -0.015 0.000 2.539 136 H HA 0.292 4.847 4.556 -0.001 0.000 0.269 136 H C -0.182 175.112 175.328 -0.055 0.000 0.980 136 H CA -0.187 55.840 56.048 -0.034 0.000 1.152 136 H CB 0.398 30.139 29.762 -0.035 0.000 1.407 136 H HN -0.056 nan 8.280 nan 0.000 0.564 137 V N 1.710 121.643 119.914 0.032 0.000 2.465 137 V HA -0.022 4.097 4.120 -0.001 0.000 0.279 137 V C 1.095 177.128 176.094 -0.101 0.000 1.045 137 V CA -0.240 62.016 62.300 -0.073 0.000 0.938 137 V CB 1.550 33.281 31.823 -0.152 0.000 0.986 137 V HN 0.255 nan 8.190 nan 0.000 0.467 138 L N 4.813 125.963 121.223 -0.122 0.000 2.049 138 L HA 0.525 4.865 4.340 -0.001 0.000 0.203 138 L C 0.881 177.689 176.870 -0.104 0.000 1.074 138 L CA 2.173 56.956 54.840 -0.095 0.000 0.749 138 L CB -0.302 41.708 42.059 -0.081 0.000 0.907 138 L HN 0.818 nan 8.230 nan 0.000 0.439 139 G N -3.369 105.309 108.800 -0.204 0.000 2.488 139 G HA2 0.352 4.311 3.960 -0.001 0.000 0.301 139 G HA3 0.352 4.311 3.960 -0.001 0.000 0.301 139 G C -2.062 172.593 174.900 -0.408 0.000 1.339 139 G CA -0.566 44.417 45.100 -0.194 0.000 0.803 139 G HN -0.068 nan 8.290 nan 0.000 0.482 140 Y N -0.787 119.576 120.300 0.105 0.000 2.468 140 Y HA 0.817 5.366 4.550 -0.001 0.000 0.342 140 Y C 0.762 176.739 175.900 0.128 0.000 1.021 140 Y CA -0.557 57.606 58.100 0.105 0.000 1.079 140 Y CB 2.682 41.198 38.460 0.094 0.000 1.226 140 Y HN 0.715 nan 8.280 nan 0.000 0.460 141 T N 0.576 115.274 114.554 0.241 0.000 2.654 141 T HA 0.763 5.113 4.350 -0.001 0.000 0.289 141 T C -1.621 173.159 174.700 0.134 0.000 1.062 141 T CA -0.540 61.666 62.100 0.177 0.000 1.041 141 T CB 1.063 70.015 68.868 0.140 0.000 1.417 141 T HN 0.338 nan 8.240 nan 0.000 0.510 142 V N 1.138 121.094 119.914 0.070 0.000 2.667 142 V HA 0.944 5.064 4.120 -0.001 0.000 0.308 142 V C 0.070 176.190 176.094 0.042 0.000 1.048 142 V CA -0.649 61.680 62.300 0.050 0.000 0.928 142 V CB 1.176 32.997 31.823 -0.005 0.000 1.004 142 V HN 1.160 nan 8.190 nan 0.000 0.444 143 A N 2.635 125.490 122.820 0.059 0.000 2.556 143 A HA 0.897 5.216 4.320 -0.001 0.000 0.294 143 A C -1.464 176.165 177.584 0.073 0.000 1.091 143 A CA -0.588 51.488 52.037 0.066 0.000 0.704 143 A CB 2.224 21.275 19.000 0.086 0.000 1.300 143 A HN 0.688 nan 8.150 nan 0.000 0.406 144 V N 2.110 122.071 119.914 0.079 0.000 2.349 144 V HA 0.274 4.394 4.120 -0.001 0.000 0.284 144 V C -0.850 175.305 176.094 0.101 0.000 1.014 144 V CA -0.416 61.937 62.300 0.089 0.000 0.826 144 V CB 1.361 33.226 31.823 0.070 0.000 1.009 144 V HN 0.909 nan 8.190 nan 0.000 0.431 145 D N 5.657 126.130 120.400 0.122 0.000 2.416 145 D HA 0.133 4.772 4.640 -0.001 0.000 0.240 145 D C 0.208 176.546 176.300 0.063 0.000 1.250 145 D CA -0.256 53.833 54.000 0.148 0.000 0.967 145 D CB 0.283 41.213 40.800 0.217 0.000 1.059 145 D HN 0.208 nan 8.370 nan 0.000 0.512 146 I N 3.244 123.804 120.570 -0.018 0.000 2.588 146 I HA 0.126 4.295 4.170 -0.001 0.000 0.283 146 I C 0.669 176.590 176.117 -0.327 0.000 1.119 146 I CA 0.220 61.347 61.300 -0.288 0.000 1.419 146 I CB 0.689 38.303 38.000 -0.644 0.000 1.394 146 I HN 0.304 nan 8.210 nan 0.000 0.562 147 T N 4.989 119.340 114.554 -0.338 0.000 2.916 147 T HA 0.601 4.950 4.350 -0.001 0.000 0.298 147 T C -0.246 174.328 174.700 -0.209 0.000 1.031 147 T CA -0.573 61.395 62.100 -0.219 0.000 0.993 147 T CB 2.000 70.726 68.868 -0.236 0.000 1.045 147 T HN 0.656 nan 8.240 nan 0.000 0.454 148 A N 2.667 125.466 122.820 -0.036 0.000 2.540 148 A HA 0.403 4.722 4.320 -0.001 0.000 0.340 148 A C 1.497 179.006 177.584 -0.124 0.000 1.424 148 A CA -0.581 51.461 52.037 0.008 0.000 0.940 148 A CB 0.130 19.324 19.000 0.325 0.000 1.149 148 A HN 0.757 nan 8.150 nan 0.000 0.505 149 R N 1.269 121.600 120.500 -0.281 0.000 2.120 149 R HA -0.164 4.176 4.340 -0.001 0.000 0.234 149 R C 1.162 177.330 176.300 -0.220 0.000 1.123 149 R CA 1.913 57.788 56.100 -0.376 0.000 0.975 149 R CB -0.029 29.897 30.300 -0.623 0.000 0.866 149 R HN 0.916 nan 8.270 nan 0.000 0.446 150 D N 0.216 120.547 120.400 -0.115 0.000 2.117 150 D HA -0.124 4.515 4.640 -0.001 0.000 0.198 150 D C 1.869 178.147 176.300 -0.037 0.000 0.982 150 D CA 1.352 55.318 54.000 -0.057 0.000 0.828 150 D CB -0.718 40.075 40.800 -0.012 0.000 0.967 150 D HN 0.252 nan 8.370 nan 0.000 0.464 151 V N -1.663 118.247 119.914 -0.006 0.000 2.951 151 V HA -0.066 4.053 4.120 -0.001 0.000 0.255 151 V C 2.440 178.510 176.094 -0.039 0.000 1.088 151 V CA 1.232 63.534 62.300 0.003 0.000 1.109 151 V CB -1.071 30.781 31.823 0.049 0.000 0.724 151 V HN 0.134 nan 8.190 nan 0.000 0.471 152 Q N 0.833 120.555 119.800 -0.131 0.000 2.291 152 Q HA -0.180 4.159 4.340 -0.001 0.000 0.206 152 Q C 2.059 177.982 176.000 -0.129 0.000 0.976 152 Q CA 1.670 57.309 55.803 -0.274 0.000 0.875 152 Q CB -0.024 28.339 28.738 -0.625 0.000 0.927 152 Q HN 0.731 nan 8.270 nan 0.000 0.450 153 K N -0.246 120.105 120.400 -0.082 0.000 2.323 153 K HA -0.035 4.285 4.320 -0.001 0.000 0.197 153 K C 1.641 178.255 176.600 0.022 0.000 1.043 153 K CA 1.050 57.326 56.287 -0.018 0.000 0.997 153 K CB 0.375 32.849 32.500 -0.044 0.000 0.807 153 K HN 0.076 nan 8.250 nan 0.000 0.497 154 K N -0.060 120.348 120.400 0.014 0.000 2.367 154 K HA 0.140 4.459 4.320 -0.001 0.000 0.195 154 K C -0.093 176.525 176.600 0.028 0.000 1.060 154 K CA 0.076 56.375 56.287 0.019 0.000 1.022 154 K CB 0.345 32.848 32.500 0.004 0.000 0.894 154 K HN -0.206 nan 8.250 nan 0.000 0.540 155 D N 1.013 121.439 120.400 0.043 0.000 2.344 155 D HA 0.024 4.663 4.640 -0.001 0.000 0.244 155 D C 1.122 177.461 176.300 0.064 0.000 1.134 155 D CA -0.330 53.696 54.000 0.043 0.000 0.930 155 D CB 0.894 41.720 40.800 0.044 0.000 1.175 155 D HN -0.024 nan 8.370 nan 0.000 0.437 156 L N -0.032 121.213 121.223 0.036 0.000 1.989 156 L HA -0.164 4.175 4.340 -0.001 0.000 0.211 156 L C 0.541 177.426 176.870 0.025 0.000 1.071 156 L CA 1.717 56.570 54.840 0.022 0.000 0.749 156 L CB 0.086 42.147 42.059 0.004 0.000 0.890 156 L HN 0.377 nan 8.230 nan 0.000 0.431 157 Q N -2.530 117.297 119.800 0.045 0.000 2.544 157 Q HA 0.108 4.447 4.340 -0.001 0.000 0.291 157 Q C -0.661 175.463 176.000 0.207 0.000 1.068 157 Q CA -0.593 55.226 55.803 0.027 0.000 0.785 157 Q CB 0.992 29.709 28.738 -0.034 0.000 1.481 157 Q HN 0.155 nan 8.270 nan 0.000 0.430 158 W N 1.077 122.361 121.300 -0.026 0.000 3.441 158 W HA 0.113 4.772 4.660 -0.002 0.000 0.361 158 W C 1.189 177.702 176.519 -0.011 0.000 1.184 158 W CA -0.416 56.903 57.345 -0.044 0.000 1.746 158 W CB -1.486 27.906 29.460 -0.114 0.000 0.961 158 W HN 0.289 nan 8.180 nan 0.000 0.787 159 V N 0.636 120.652 119.914 0.169 0.000 2.237 159 V HA -0.295 3.825 4.120 -0.001 0.000 0.245 159 V C 2.610 178.706 176.094 0.003 0.000 1.046 159 V CA 2.194 64.543 62.300 0.082 0.000 1.007 159 V CB -0.676 31.160 31.823 0.022 0.000 0.638 159 V HN 0.130 nan 8.190 nan 0.000 0.445 160 R N -0.162 120.290 120.500 -0.080 0.000 2.148 160 R HA -0.036 4.303 4.340 -0.001 0.000 0.223 160 R C 2.195 178.441 176.300 -0.090 0.000 1.088 160 R CA 1.217 57.165 56.100 -0.253 0.000 0.985 160 R CB -0.333 29.699 30.300 -0.446 0.000 0.880 160 R HN 0.513 nan 8.270 nan 0.000 0.451 161 A N 0.473 123.317 122.820 0.040 0.000 1.968 161 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 161 A C 1.596 179.326 177.584 0.244 0.000 1.169 161 A CA 1.117 53.222 52.037 0.114 0.000 0.638 161 A CB 0.101 19.047 19.000 -0.090 0.000 0.812 161 A HN 0.132 nan 8.150 nan 0.000 0.446 162 K N -1.786 118.757 120.400 0.240 0.000 2.464 162 K HA 0.201 4.521 4.320 -0.001 0.000 0.206 162 K C 0.839 177.666 176.600 0.378 0.000 1.186 162 K CA 0.576 57.084 56.287 0.368 0.000 0.990 162 K CB 0.666 33.361 32.500 0.324 0.000 1.003 162 K HN 0.258 nan 8.250 nan 0.000 0.562 163 S N 0.842 116.639 115.700 0.160 0.000 2.664 163 S HA 0.355 4.825 4.470 -0.001 0.000 0.245 163 S C 0.157 174.670 174.600 -0.145 0.000 1.019 163 S CA -0.362 57.879 58.200 0.068 0.000 0.996 163 S CB 0.019 63.275 63.200 0.095 0.000 0.878 163 S HN 0.285 nan 8.310 nan 0.000 0.493 164 A N 1.083 123.586 122.820 -0.529 0.000 2.346 164 A HA 0.383 4.702 4.320 -0.001 0.000 0.252 164 A C -0.093 177.248 177.584 -0.404 0.000 1.089 164 A CA -0.321 51.339 52.037 -0.627 0.000 0.797 164 A CB 0.032 18.399 19.000 -1.055 0.000 1.047 164 A HN 0.448 nan 8.150 nan 0.000 0.494 165 D N 1.292 121.592 120.400 -0.167 0.000 2.525 165 D HA 0.128 4.768 4.640 -0.001 0.000 0.235 165 D C 0.389 176.763 176.300 0.124 0.000 1.137 165 D CA 0.889 54.889 54.000 0.001 0.000 0.868 165 D CB 0.377 41.201 40.800 0.040 0.000 1.180 165 D HN 0.499 nan 8.370 nan 0.000 0.465 166 K N 1.535 122.036 120.400 0.167 0.000 3.472 166 K HA -0.225 4.095 4.320 -0.001 0.000 0.315 166 K C 0.724 177.542 176.600 0.363 0.000 1.320 166 K CA 0.476 56.898 56.287 0.226 0.000 0.962 166 K CB -2.000 30.618 32.500 0.197 0.000 1.251 166 K HN 0.379 nan 8.250 nan 0.000 0.443 167 F N 0.272 120.273 119.950 0.085 0.000 2.802 167 F HA 0.115 4.641 4.527 -0.001 0.000 0.302 167 F C 1.005 176.864 175.800 0.099 0.000 1.211 167 F CA 0.014 58.068 58.000 0.089 0.000 1.431 167 F CB 0.021 39.085 39.000 0.107 0.000 1.114 167 F HN 0.072 nan 8.300 nan 0.000 0.567 168 L N 0.786 122.156 121.223 0.244 0.000 2.448 168 L HA 0.482 4.821 4.340 -0.001 0.000 0.257 168 L C -2.884 174.057 176.870 0.119 0.000 1.504 168 L CA -1.937 53.004 54.840 0.168 0.000 0.852 168 L CB 0.666 42.824 42.059 0.166 0.000 1.051 168 L HN -0.268 nan 8.230 nan 0.000 0.518 169 P HA 0.297 nan 4.420 nan 0.000 0.268 169 P C -1.295 176.040 177.300 0.059 0.000 1.204 169 P CA 0.116 63.260 63.100 0.074 0.000 0.768 169 P CB 0.923 32.664 31.700 0.067 0.000 0.842 170 L N 3.369 124.618 121.223 0.043 0.000 2.464 170 L HA 0.836 5.175 4.340 -0.001 0.000 0.266 170 L C 0.049 176.924 176.870 0.009 0.000 0.965 170 L CA 0.258 55.120 54.840 0.036 0.000 0.833 170 L CB 1.752 43.843 42.059 0.053 0.000 1.296 170 L HN 0.665 nan 8.230 nan 0.000 0.405 171 G N 3.747 112.539 108.800 -0.014 0.000 2.356 171 G HA2 0.124 4.083 3.960 -0.001 0.000 0.266 171 G HA3 0.124 4.083 3.960 -0.001 0.000 0.266 171 G C -2.871 171.920 174.900 -0.182 0.000 1.312 171 G CA 0.145 45.205 45.100 -0.067 0.000 0.922 171 G HN 0.380 nan 8.290 nan 0.000 0.480 172 P HA 0.194 nan 4.420 nan 0.000 0.227 172 P C -0.169 176.973 177.300 -0.265 0.000 1.161 172 P CA 1.714 64.487 63.100 -0.543 0.000 0.788 172 P CB 0.140 31.151 31.700 -1.148 0.000 0.822 173 W N 0.041 121.389 121.300 0.080 0.000 2.826 173 W HA 0.552 5.211 4.660 -0.001 0.000 0.410 173 W C -1.904 174.683 176.519 0.112 0.000 1.128 173 W CA -1.316 56.088 57.345 0.098 0.000 1.176 173 W CB -0.483 29.033 29.460 0.093 0.000 1.475 173 W HN -0.270 nan 8.180 nan 0.000 0.588 174 L N 0.092 121.595 121.223 0.467 0.000 2.333 174 L HA 0.883 5.223 4.340 -0.001 0.000 0.269 174 L C -0.429 176.625 176.870 0.307 0.000 1.010 174 L CA -1.158 53.882 54.840 0.334 0.000 0.818 174 L CB 1.739 43.938 42.059 0.233 0.000 1.306 174 L HN 0.446 nan 8.230 nan 0.000 0.430 175 E N 0.106 120.481 120.200 0.292 0.000 2.151 175 E HA 0.400 4.749 4.350 -0.001 0.000 0.275 175 E C 0.563 177.306 176.600 0.238 0.000 0.936 175 E CA 0.092 56.637 56.400 0.241 0.000 0.777 175 E CB 1.639 31.492 29.700 0.254 0.000 1.108 175 E HN 0.836 nan 8.360 nan 0.000 0.401 176 T N 0.547 115.196 114.554 0.158 0.000 3.043 176 T HA 0.051 4.401 4.350 -0.001 0.000 0.263 176 T C 0.325 175.127 174.700 0.170 0.000 1.094 176 T CA 0.395 62.576 62.100 0.134 0.000 1.127 176 T CB -0.017 68.892 68.868 0.068 0.000 0.905 176 T HN 0.349 nan 8.240 nan 0.000 0.490 177 D N 0.257 120.748 120.400 0.152 0.000 2.453 177 D HA 0.621 5.261 4.640 -0.001 0.000 0.238 177 D C -1.054 175.312 176.300 0.109 0.000 1.088 177 D CA -0.627 53.447 54.000 0.123 0.000 0.854 177 D CB 0.998 41.843 40.800 0.075 0.000 1.076 177 D HN 0.305 nan 8.370 nan 0.000 0.533 178 L N 3.220 124.494 121.223 0.085 0.000 2.775 178 L HA 0.474 4.813 4.340 -0.001 0.000 0.263 178 L C -1.937 174.857 176.870 -0.127 0.000 1.017 178 L CA -0.688 54.126 54.840 -0.043 0.000 0.891 178 L CB 2.123 44.097 42.059 -0.142 0.000 1.482 178 L HN 0.271 nan 8.230 nan 0.000 0.410 179 N N 3.089 121.705 118.700 -0.139 0.000 2.546 179 N HA 0.391 5.131 4.740 -0.001 0.000 0.238 179 N C -2.059 173.314 175.510 -0.228 0.000 0.984 179 N CA -2.062 50.908 53.050 -0.132 0.000 0.935 179 N CB 1.748 40.200 38.487 -0.059 0.000 1.122 179 N HN 0.454 nan 8.380 nan 0.000 0.510 180 P HA -0.161 nan 4.420 nan 0.000 0.217 180 P C 0.370 177.554 177.300 -0.193 0.000 1.148 180 P CA 1.303 64.189 63.100 -0.355 0.000 0.828 180 P CB 0.524 32.057 31.700 -0.278 0.000 0.783 181 Q N -0.406 119.297 119.800 -0.162 0.000 2.365 181 Q HA 0.055 4.394 4.340 -0.001 0.000 0.203 181 Q C 0.138 175.976 176.000 -0.269 0.000 0.929 181 Q CA 0.647 56.334 55.803 -0.193 0.000 0.948 181 Q CB -0.342 28.307 28.738 -0.149 0.000 1.043 181 Q HN 0.317 nan 8.270 nan 0.000 0.505 182 D N 0.225 120.509 120.400 -0.193 0.000 2.772 182 D HA 0.167 4.806 4.640 -0.001 0.000 0.326 182 D C -1.242 175.080 176.300 0.037 0.000 1.207 182 D CA -0.094 53.837 54.000 -0.114 0.000 0.777 182 D CB 0.369 41.163 40.800 -0.010 0.000 1.169 182 D HN -0.084 nan 8.370 nan 0.000 0.506 183 T N -0.499 114.053 114.554 -0.004 0.000 2.843 183 T HA 0.617 4.966 4.350 -0.001 0.000 0.302 183 T C -1.653 173.101 174.700 0.091 0.000 1.232 183 T CA -0.533 61.637 62.100 0.116 0.000 1.009 183 T CB 0.583 69.487 68.868 0.060 0.000 1.254 183 T HN 0.088 nan 8.240 nan 0.000 0.504 184 W N 1.460 122.860 121.300 0.168 0.000 2.606 184 W HA 0.689 5.348 4.660 -0.001 0.000 0.332 184 W C -0.847 175.725 176.519 0.089 0.000 1.052 184 W CA -0.564 56.863 57.345 0.136 0.000 1.223 184 W CB 1.752 31.246 29.460 0.057 0.000 1.383 184 W HN 0.406 nan 8.180 nan 0.000 0.524 185 V N 4.239 124.324 119.914 0.286 0.000 2.350 185 V HA 0.500 4.619 4.120 -0.001 0.000 0.285 185 V C -0.231 175.943 176.094 0.134 0.000 1.014 185 V CA -1.196 61.203 62.300 0.166 0.000 0.831 185 V CB 0.959 32.834 31.823 0.088 0.000 1.000 185 V HN 0.477 nan 8.190 nan 0.000 0.433 186 R N 2.613 123.174 120.500 0.102 0.000 2.480 186 R HA 0.665 5.004 4.340 -0.001 0.000 0.306 186 R C -0.726 175.526 176.300 -0.081 0.000 0.958 186 R CA -0.536 55.546 56.100 -0.030 0.000 0.861 186 R CB 2.212 32.488 30.300 -0.040 0.000 1.171 186 R HN 0.612 nan 8.270 nan 0.000 0.445 187 T N 3.290 117.730 114.554 -0.189 0.000 2.771 187 T HA 0.400 4.749 4.350 -0.001 0.000 0.281 187 T C -1.009 173.519 174.700 -0.285 0.000 0.982 187 T CA -0.407 61.618 62.100 -0.124 0.000 0.978 187 T CB 0.486 69.332 68.868 -0.037 0.000 0.930 187 T HN 0.278 nan 8.240 nan 0.000 0.447 188 Y N 1.228 121.473 120.300 -0.091 0.000 2.364 188 Y HA 0.551 5.100 4.550 -0.001 0.000 0.340 188 Y C -0.147 175.667 175.900 -0.145 0.000 0.975 188 Y CA -1.225 56.825 58.100 -0.084 0.000 1.089 188 Y CB 1.416 39.859 38.460 -0.029 0.000 1.192 188 Y HN 0.292 nan 8.280 nan 0.000 0.454 189 V N 4.313 124.200 119.914 -0.045 0.000 2.326 189 V HA 0.257 4.376 4.120 -0.001 0.000 0.281 189 V C -0.360 175.692 176.094 -0.070 0.000 1.015 189 V CA -1.145 61.070 62.300 -0.141 0.000 0.823 189 V CB 0.705 32.371 31.823 -0.261 0.000 1.009 189 V HN 0.964 nan 8.190 nan 0.000 0.436 190 N N 4.316 122.964 118.700 -0.087 0.000 2.758 190 N HA -0.205 4.534 4.740 -0.001 0.000 0.248 190 N C 1.197 176.683 175.510 -0.040 0.000 1.076 190 N CA 1.331 54.317 53.050 -0.107 0.000 0.696 190 N CB -1.139 37.286 38.487 -0.104 0.000 0.979 190 N HN 1.426 nan 8.380 nan 0.000 0.550 191 G N -2.184 106.629 108.800 0.022 0.000 2.267 191 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.257 191 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.257 191 G C 0.231 175.218 174.900 0.145 0.000 0.998 191 G CA 0.847 45.985 45.100 0.064 0.000 0.620 191 G HN 0.528 nan 8.290 nan 0.000 0.529 192 T N 1.758 116.377 114.554 0.108 0.000 2.771 192 T HA 0.536 4.886 4.350 -0.001 0.000 0.291 192 T C 0.169 174.915 174.700 0.077 0.000 0.954 192 T CA -0.340 61.815 62.100 0.092 0.000 1.045 192 T CB 2.112 70.994 68.868 0.023 0.000 0.917 192 T HN 0.599 nan 8.240 nan 0.000 0.484 193 L N 4.483 125.720 121.223 0.024 0.000 2.477 193 L HA 0.251 4.590 4.340 -0.001 0.000 0.272 193 L C 1.136 177.916 176.870 -0.150 0.000 1.157 193 L CA 0.560 55.252 54.840 -0.247 0.000 0.889 193 L CB 0.187 42.085 42.059 -0.268 0.000 1.158 193 L HN 0.491 nan 8.230 nan 0.000 0.473 194 R N 2.795 123.200 120.500 -0.158 0.000 2.342 194 R HA 0.295 4.635 4.340 -0.001 0.000 0.204 194 R C -0.215 176.080 176.300 -0.007 0.000 0.882 194 R CA 0.224 56.305 56.100 -0.031 0.000 1.041 194 R CB 0.451 30.789 30.300 0.063 0.000 1.188 194 R HN 0.679 nan 8.270 nan 0.000 0.598 195 Q N 0.109 119.870 119.800 -0.065 0.000 2.397 195 Q HA 0.433 4.772 4.340 -0.001 0.000 0.275 195 Q C -1.384 174.568 176.000 -0.081 0.000 1.090 195 Q CA -0.463 55.317 55.803 -0.038 0.000 0.809 195 Q CB 3.405 32.157 28.738 0.023 0.000 1.362 195 Q HN -0.055 nan 8.270 nan 0.000 0.431 196 E N 0.183 120.370 120.200 -0.023 0.000 2.388 196 E HA 0.602 4.951 4.350 -0.001 0.000 0.289 196 E C -1.723 174.950 176.600 0.123 0.000 0.944 196 E CA -0.420 56.020 56.400 0.067 0.000 0.792 196 E CB 1.662 31.399 29.700 0.062 0.000 1.239 196 E HN 0.759 nan 8.360 nan 0.000 0.412 197 G N 2.533 111.445 108.800 0.187 0.000 2.732 197 G HA2 0.250 4.209 3.960 -0.001 0.000 0.296 197 G HA3 0.250 4.209 3.960 -0.001 0.000 0.296 197 G C -2.012 172.844 174.900 -0.074 0.000 1.448 197 G CA -0.641 44.494 45.100 0.058 0.000 0.911 197 G HN 0.497 nan 8.290 nan 0.000 0.528 198 H N 0.758 119.526 119.070 -0.504 0.000 2.488 198 H HA 0.321 4.876 4.556 -0.001 0.000 0.322 198 H C 1.721 176.870 175.328 -0.298 0.000 1.078 198 H CA 0.006 55.513 56.048 -0.902 0.000 1.260 198 H CB 1.661 30.662 29.762 -1.269 0.000 1.425 198 H HN 0.570 nan 8.280 nan 0.000 0.471 199 T N 0.313 114.680 114.554 -0.310 0.000 3.077 199 T HA -0.173 4.176 4.350 -0.001 0.000 0.269 199 T C 1.883 176.344 174.700 -0.398 0.000 1.146 199 T CA 0.959 62.929 62.100 -0.217 0.000 1.091 199 T CB -0.255 68.522 68.868 -0.152 0.000 0.892 199 T HN 0.516 nan 8.240 nan 0.000 0.533 200 S N 0.852 116.127 115.700 -0.709 0.000 2.515 200 S HA -0.020 4.450 4.470 -0.001 0.000 0.231 200 S C 1.714 176.123 174.600 -0.319 0.000 0.987 200 S CA 0.025 57.906 58.200 -0.532 0.000 0.936 200 S CB -0.304 62.504 63.200 -0.653 0.000 0.766 200 S HN 0.412 nan 8.310 nan 0.000 0.528 201 Q N 0.581 120.218 119.800 -0.271 0.000 2.280 201 Q HA 0.361 4.701 4.340 -0.001 0.000 0.202 201 Q C 0.004 175.805 176.000 -0.332 0.000 0.903 201 Q CA 0.005 55.699 55.803 -0.181 0.000 0.948 201 Q CB -0.245 28.484 28.738 -0.014 0.000 1.058 201 Q HN 0.644 nan 8.270 nan 0.000 0.493 202 M N 0.567 119.896 119.600 -0.452 0.000 2.238 202 M HA 0.053 4.533 4.480 -0.001 0.000 0.350 202 M C 1.343 177.404 176.300 -0.398 0.000 1.321 202 M CA 0.135 55.089 55.300 -0.577 0.000 1.097 202 M CB 0.651 33.001 32.600 -0.417 0.000 1.713 202 M HN 0.069 nan 8.290 nan 0.000 0.455 203 I N 2.062 122.376 120.570 -0.428 0.000 2.252 203 I HA -0.166 4.003 4.170 -0.001 0.000 0.245 203 I C 0.120 175.820 176.117 -0.695 0.000 1.102 203 I CA 1.145 62.117 61.300 -0.547 0.000 1.385 203 I CB -0.006 37.622 38.000 -0.619 0.000 1.064 203 I HN 0.443 nan 8.210 nan 0.000 0.414 204 F N 0.675 120.534 119.950 -0.152 0.000 2.493 204 F HA 0.290 4.816 4.527 -0.001 0.000 0.329 204 F C 0.748 176.481 175.800 -0.111 0.000 1.126 204 F CA -1.173 56.760 58.000 -0.113 0.000 0.937 204 F CB 1.233 40.174 39.000 -0.099 0.000 1.146 204 F HN -0.162 nan 8.300 nan 0.000 0.442 205 S N 1.151 116.895 115.700 0.072 0.000 2.600 205 S HA 0.240 4.709 4.470 -0.001 0.000 0.265 205 S C 1.069 175.708 174.600 0.065 0.000 1.325 205 S CA -0.807 57.405 58.200 0.021 0.000 1.002 205 S CB 1.208 64.411 63.200 0.004 0.000 0.921 205 S HN 0.426 nan 8.310 nan 0.000 0.554 206 V N 1.906 121.855 119.914 0.059 0.000 2.282 206 V HA -0.241 3.878 4.120 -0.001 0.000 0.249 206 V C 3.004 179.152 176.094 0.090 0.000 1.057 206 V CA 2.507 64.866 62.300 0.098 0.000 1.032 206 V CB -1.861 30.060 31.823 0.162 0.000 0.645 206 V HN 1.035 nan 8.190 nan 0.000 0.447 207 A N -0.435 122.435 122.820 0.082 0.000 1.908 207 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 207 A C 2.166 179.790 177.584 0.066 0.000 1.181 207 A CA 2.133 54.213 52.037 0.072 0.000 0.627 207 A CB -0.512 18.527 19.000 0.064 0.000 0.818 207 A HN 0.668 nan 8.150 nan 0.000 0.445 208 E N -0.420 119.827 120.200 0.078 0.000 2.106 208 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 208 E C 1.907 178.558 176.600 0.085 0.000 0.984 208 E CA 1.039 57.495 56.400 0.094 0.000 0.806 208 E CB -0.272 29.512 29.700 0.140 0.000 0.750 208 E HN 0.708 nan 8.360 nan 0.000 0.458 209 I N 1.088 121.703 120.570 0.075 0.000 2.142 209 I HA -0.298 3.871 4.170 -0.001 0.000 0.240 209 I C 2.386 178.545 176.117 0.070 0.000 1.078 209 I CA 1.152 62.486 61.300 0.056 0.000 1.343 209 I CB -0.291 37.742 38.000 0.055 0.000 1.046 209 I HN 0.113 nan 8.210 nan 0.000 0.405 210 L N -0.170 121.077 121.223 0.039 0.000 2.046 210 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 210 L C 2.764 179.615 176.870 -0.031 0.000 1.077 210 L CA 1.420 56.255 54.840 -0.009 0.000 0.747 210 L CB -0.650 41.401 42.059 -0.014 0.000 0.896 210 L HN 0.264 nan 8.230 nan 0.000 0.432 211 S N -0.827 114.878 115.700 0.008 0.000 2.356 211 S HA -0.263 4.207 4.470 -0.001 0.000 0.223 211 S C 2.075 176.691 174.600 0.027 0.000 1.032 211 S CA 1.273 59.476 58.200 0.004 0.000 1.005 211 S CB -0.384 62.839 63.200 0.038 0.000 0.867 211 S HN 0.460 nan 8.310 nan 0.000 0.449 212 Y N 2.117 122.389 120.300 -0.046 0.000 2.097 212 Y HA -0.140 4.409 4.550 -0.001 0.000 0.282 212 Y C 1.957 177.844 175.900 -0.021 0.000 1.152 212 Y CA 1.908 59.995 58.100 -0.021 0.000 1.136 212 Y CB -0.716 37.708 38.460 -0.059 0.000 0.975 212 Y HN 0.310 nan 8.280 nan 0.000 0.498 213 I N 0.081 120.558 120.570 -0.155 0.000 2.151 213 I HA -0.388 3.781 4.170 -0.001 0.000 0.243 213 I C 2.620 178.342 176.117 -0.659 0.000 1.080 213 I CA 1.951 62.972 61.300 -0.465 0.000 1.339 213 I CB -0.848 36.995 38.000 -0.262 0.000 1.039 213 I HN 0.399 nan 8.210 nan 0.000 0.409 214 S N 0.151 115.643 115.700 -0.347 0.000 2.493 214 S HA -0.176 4.294 4.470 -0.001 0.000 0.243 214 S C 1.939 176.454 174.600 -0.141 0.000 0.991 214 S CA 1.440 59.480 58.200 -0.267 0.000 0.957 214 S CB -1.125 61.971 63.200 -0.172 0.000 0.756 214 S HN 0.641 nan 8.310 nan 0.000 0.521 215 T N -1.014 113.447 114.554 -0.154 0.000 2.951 215 T HA 0.050 4.399 4.350 -0.001 0.000 0.268 215 T C 1.247 176.017 174.700 0.118 0.000 1.073 215 T CA 0.873 62.985 62.100 0.021 0.000 1.134 215 T CB -0.662 68.176 68.868 -0.050 0.000 0.884 215 T HN 0.782 nan 8.240 nan 0.000 0.479 216 F N -0.965 118.930 119.950 -0.091 0.000 2.876 216 F HA 0.577 5.103 4.527 -0.001 0.000 0.344 216 F C 0.008 175.760 175.800 -0.081 0.000 1.029 216 F CA -1.310 56.645 58.000 -0.075 0.000 1.154 216 F CB 0.616 39.532 39.000 -0.139 0.000 1.040 216 F HN 0.098 nan 8.300 nan 0.000 0.576 217 M N 2.499 121.556 119.600 -0.906 0.000 2.151 217 M HA 0.465 4.944 4.480 -0.001 0.000 0.290 217 M C -1.284 174.764 176.300 -0.421 0.000 0.965 217 M CA -0.287 54.643 55.300 -0.616 0.000 0.930 217 M CB 1.802 33.899 32.600 -0.838 0.000 1.560 217 M HN 0.008 nan 8.290 nan 0.000 0.438 218 T N 5.796 120.195 114.554 -0.259 0.000 2.870 218 T HA 0.359 4.708 4.350 -0.001 0.000 0.300 218 T C -0.157 174.438 174.700 -0.174 0.000 0.989 218 T CA -0.062 61.912 62.100 -0.210 0.000 1.139 218 T CB 0.134 68.905 68.868 -0.162 0.000 0.920 218 T HN 0.574 nan 8.240 nan 0.000 0.537 219 L N 4.044 125.169 121.223 -0.163 0.000 2.275 219 L HA 0.366 4.705 4.340 -0.001 0.000 0.288 219 L C 0.734 177.556 176.870 -0.081 0.000 1.046 219 L CA -0.810 53.958 54.840 -0.121 0.000 0.805 219 L CB 0.910 42.896 42.059 -0.122 0.000 1.193 219 L HN 0.495 nan 8.230 nan 0.000 0.426 220 E N 3.930 124.095 120.200 -0.058 0.000 2.318 220 E HA 0.322 4.672 4.350 -0.001 0.000 0.265 220 E C -2.304 174.283 176.600 -0.022 0.000 1.069 220 E CA -2.066 54.312 56.400 -0.037 0.000 0.893 220 E CB 0.783 30.467 29.700 -0.027 0.000 1.076 220 E HN 0.239 nan 8.360 nan 0.000 0.414 221 P HA 0.019 nan 4.420 nan 0.000 0.265 221 P C 0.196 177.497 177.300 0.001 0.000 1.193 221 P CA 0.552 63.643 63.100 -0.015 0.000 0.765 221 P CB 0.305 31.990 31.700 -0.025 0.000 0.823 222 L N -0.873 120.354 121.223 0.007 0.000 4.950 222 L HA -0.217 4.122 4.340 -0.001 0.000 0.413 222 L C 0.220 177.118 176.870 0.046 0.000 1.020 222 L CA 0.389 55.258 54.840 0.049 0.000 1.239 222 L CB -1.521 40.599 42.059 0.102 0.000 2.004 222 L HN 0.410 nan 8.230 nan 0.000 0.658 223 D N 0.285 120.694 120.400 0.015 0.000 2.368 223 D HA 0.451 5.091 4.640 -0.001 0.000 0.240 223 D C 0.233 176.537 176.300 0.007 0.000 1.169 223 D CA 0.096 54.099 54.000 0.006 0.000 0.906 223 D CB 1.453 42.241 40.800 -0.020 0.000 1.187 223 D HN -0.139 nan 8.370 nan 0.000 0.435 224 V N 1.751 121.670 119.914 0.009 0.000 2.513 224 V HA 0.386 4.505 4.120 -0.001 0.000 0.299 224 V C -0.015 176.075 176.094 -0.006 0.000 1.035 224 V CA -0.720 61.587 62.300 0.012 0.000 0.889 224 V CB 1.981 33.824 31.823 0.033 0.000 0.988 224 V HN 0.218 nan 8.190 nan 0.000 0.440 225 V N 5.856 125.768 119.914 -0.003 0.000 2.444 225 V HA 0.434 4.553 4.120 -0.001 0.000 0.294 225 V C -0.544 175.560 176.094 0.016 0.000 1.022 225 V CA -0.641 61.652 62.300 -0.011 0.000 0.850 225 V CB 1.665 33.481 31.823 -0.011 0.000 0.992 225 V HN 0.564 nan 8.190 nan 0.000 0.426 226 L N 4.485 125.704 121.223 -0.007 0.000 2.305 226 L HA 0.395 4.734 4.340 -0.001 0.000 0.281 226 L C 1.516 178.423 176.870 0.061 0.000 1.085 226 L CA 0.554 55.415 54.840 0.034 0.000 0.813 226 L CB 1.601 43.666 42.059 0.010 0.000 1.157 226 L HN 0.869 nan 8.230 nan 0.000 0.436 227 T N -0.800 113.825 114.554 0.118 0.000 3.107 227 T HA 0.512 4.862 4.350 -0.001 0.000 0.249 227 T C 0.704 175.525 174.700 0.202 0.000 1.096 227 T CA 0.147 62.331 62.100 0.140 0.000 1.012 227 T CB -0.433 68.522 68.868 0.146 0.000 0.977 227 T HN 0.988 nan 8.240 nan 0.000 0.527 228 G N -0.081 108.861 108.800 0.237 0.000 2.619 228 G HA2 0.158 4.117 3.960 -0.001 0.000 0.686 228 G HA3 0.158 4.117 3.960 -0.001 0.000 0.686 228 G C -0.643 174.467 174.900 0.350 0.000 1.256 228 G CA -0.484 44.810 45.100 0.322 0.000 0.826 228 G HN 0.548 nan 8.290 nan 0.000 0.619 229 T N 2.475 117.180 114.554 0.253 0.000 2.856 229 T HA 0.798 5.147 4.350 -0.001 0.000 0.283 229 T C -1.630 172.904 174.700 -0.275 0.000 1.008 229 T CA -0.841 61.267 62.100 0.014 0.000 0.997 229 T CB 1.810 70.696 68.868 0.031 0.000 0.992 229 T HN 0.612 nan 8.240 nan 0.000 0.454 230 P HA 0.209 nan 4.420 nan 0.000 0.302 230 P C -0.454 176.677 177.300 -0.281 0.000 1.301 230 P CA -0.380 62.225 63.100 -0.825 0.000 0.745 230 P CB 0.534 31.787 31.700 -0.745 0.000 1.331 231 E N -1.631 118.465 120.200 -0.173 0.000 2.313 231 E HA 0.419 4.768 4.350 -0.001 0.000 0.272 231 E C 0.500 177.060 176.600 -0.066 0.000 1.038 231 E CA 0.010 56.364 56.400 -0.077 0.000 0.863 231 E CB -0.138 29.545 29.700 -0.029 0.000 1.060 231 E HN 0.747 nan 8.360 nan 0.000 0.402 232 G N 2.415 111.178 108.800 -0.061 0.000 2.273 232 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.162 232 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.162 232 G C -0.178 174.655 174.900 -0.111 0.000 1.006 232 G CA -0.159 44.912 45.100 -0.049 0.000 0.704 232 G HN 0.513 nan 8.290 nan 0.000 0.487 233 V N 1.533 121.334 119.914 -0.189 0.000 2.506 233 V HA 0.450 4.569 4.120 -0.001 0.000 0.296 233 V C 1.327 177.144 176.094 -0.462 0.000 1.004 233 V CA 1.274 63.331 62.300 -0.404 0.000 1.150 233 V CB 0.557 32.245 31.823 -0.226 0.000 0.911 233 V HN 0.758 nan 8.190 nan 0.000 0.476 234 G N 3.189 111.478 108.800 -0.852 0.000 3.108 234 G HA2 0.792 4.752 3.960 -0.001 0.000 0.268 234 G HA3 0.792 4.752 3.960 -0.001 0.000 0.268 234 G C -0.498 173.970 174.900 -0.720 0.000 1.361 234 G CA -0.296 44.482 45.100 -0.538 0.000 1.047 234 G HN 1.008 nan 8.290 nan 0.000 0.540 235 A N -1.188 121.368 122.820 -0.440 0.000 2.264 235 A HA 0.828 5.148 4.320 -0.001 0.000 0.304 235 A C -0.500 177.081 177.584 -0.004 0.000 1.100 235 A CA -0.400 51.424 52.037 -0.356 0.000 0.839 235 A CB 0.661 19.524 19.000 -0.228 0.000 1.121 235 A HN 0.580 nan 8.150 nan 0.000 0.496 236 L N 0.478 121.737 121.223 0.060 0.000 2.354 236 L HA 0.640 4.980 4.340 -0.001 0.000 0.264 236 L C -0.083 176.906 176.870 0.199 0.000 1.008 236 L CA -0.907 54.012 54.840 0.132 0.000 0.819 236 L CB 1.864 43.995 42.059 0.121 0.000 1.339 236 L HN 0.666 nan 8.230 nan 0.000 0.420 237 R N 1.075 121.658 120.500 0.138 0.000 2.795 237 R HA 0.481 4.821 4.340 -0.001 0.000 0.275 237 R C -2.689 173.664 176.300 0.089 0.000 0.981 237 R CA -2.269 53.884 56.100 0.088 0.000 0.917 237 R CB 1.968 32.267 30.300 -0.002 0.000 1.202 237 R HN 0.209 nan 8.270 nan 0.000 0.469 238 P HA -0.007 nan 4.420 nan 0.000 0.264 238 P C 0.717 178.021 177.300 0.007 0.000 1.183 238 P CA 1.262 64.390 63.100 0.046 0.000 0.763 238 P CB 0.457 32.132 31.700 -0.041 0.000 0.807 239 G N 1.957 110.765 108.800 0.013 0.000 2.241 239 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.244 239 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.244 239 G C 0.047 174.910 174.900 -0.062 0.000 0.998 239 G CA -0.169 44.914 45.100 -0.027 0.000 0.621 239 G HN 0.517 nan 8.290 nan 0.000 0.519 240 D N 1.034 121.408 120.400 -0.042 0.000 2.506 240 D HA 0.409 5.048 4.640 -0.001 0.000 0.234 240 D C 1.003 177.235 176.300 -0.112 0.000 1.143 240 D CA 0.553 54.507 54.000 -0.078 0.000 0.871 240 D CB 0.319 41.094 40.800 -0.040 0.000 1.190 240 D HN 0.444 nan 8.370 nan 0.000 0.459 241 R N 1.919 122.298 120.500 -0.201 0.000 2.343 241 R HA 0.463 4.802 4.340 -0.001 0.000 0.320 241 R C -0.867 175.366 176.300 -0.113 0.000 0.956 241 R CA -0.928 55.003 56.100 -0.282 0.000 0.836 241 R CB 0.975 30.780 30.300 -0.824 0.000 1.151 241 R HN 0.187 nan 8.270 nan 0.000 0.450 242 L N 1.701 122.971 121.223 0.078 0.000 2.331 242 L HA 0.444 4.783 4.340 -0.001 0.000 0.275 242 L C -0.093 176.921 176.870 0.238 0.000 1.022 242 L CA -0.228 54.654 54.840 0.071 0.000 0.812 242 L CB 1.572 43.616 42.059 -0.026 0.000 1.257 242 L HN 0.583 nan 8.230 nan 0.000 0.435 243 E N 1.626 121.907 120.200 0.134 0.000 2.302 243 E HA 0.526 4.875 4.350 -0.001 0.000 0.263 243 E C -1.916 174.700 176.600 0.027 0.000 0.897 243 E CA -0.407 56.007 56.400 0.023 0.000 0.809 243 E CB 1.759 31.507 29.700 0.080 0.000 1.270 243 E HN 0.352 nan 8.360 nan 0.000 0.410 244 V N 3.161 123.015 119.914 -0.101 0.000 2.350 244 V HA 0.616 4.735 4.120 -0.001 0.000 0.285 244 V C -0.052 176.002 176.094 -0.067 0.000 1.014 244 V CA -0.639 61.648 62.300 -0.023 0.000 0.831 244 V CB 1.108 32.920 31.823 -0.019 0.000 1.000 244 V HN 0.722 nan 8.190 nan 0.000 0.433 245 A N 4.985 127.831 122.820 0.045 0.000 2.276 245 A HA 0.836 5.156 4.320 -0.001 0.000 0.316 245 A C -0.616 177.024 177.584 0.092 0.000 1.229 245 A CA -0.490 51.569 52.037 0.036 0.000 0.851 245 A CB 1.265 20.322 19.000 0.095 0.000 1.165 245 A HN 0.675 nan 8.150 nan 0.000 0.513 246 V N 3.444 123.407 119.914 0.081 0.000 2.376 246 V HA 0.197 4.316 4.120 -0.001 0.000 0.287 246 V C 0.107 176.284 176.094 0.137 0.000 1.015 246 V CA -0.618 61.755 62.300 0.122 0.000 0.834 246 V CB 1.228 33.115 31.823 0.106 0.000 1.001 246 V HN 1.028 nan 8.190 nan 0.000 0.428 247 E N 3.155 123.459 120.200 0.173 0.000 2.652 247 E HA 0.245 4.594 4.350 -0.001 0.000 0.255 247 E C 1.318 178.002 176.600 0.141 0.000 0.952 247 E CA 1.174 57.673 56.400 0.165 0.000 0.947 247 E CB 0.401 30.232 29.700 0.218 0.000 0.912 247 E HN 1.109 nan 8.360 nan 0.000 0.489 248 G N 1.817 110.695 108.800 0.130 0.000 2.179 248 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.260 248 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.260 248 G C 0.651 175.642 174.900 0.151 0.000 0.977 248 G CA 0.345 45.518 45.100 0.122 0.000 0.641 248 G HN 0.427 nan 8.290 nan 0.000 0.533 249 V N -0.830 119.191 119.914 0.178 0.000 3.097 249 V HA 0.797 4.916 4.120 -0.001 0.000 0.223 249 V C 1.486 177.775 176.094 0.325 0.000 1.199 249 V CA 1.638 64.081 62.300 0.237 0.000 1.260 249 V CB 0.379 32.319 31.823 0.195 0.000 1.155 249 V HN 1.794 nan 8.190 nan 0.000 0.509 250 G N -0.593 108.325 108.800 0.197 0.000 2.327 250 G HA2 0.416 4.375 3.960 -0.001 0.000 0.291 250 G HA3 0.416 4.375 3.960 -0.001 0.000 0.291 250 G C -1.375 173.490 174.900 -0.059 0.000 1.290 250 G CA 0.001 45.182 45.100 0.135 0.000 0.857 250 G HN 0.054 nan 8.290 nan 0.000 0.520 251 T N 0.704 115.132 114.554 -0.210 0.000 2.809 251 T HA 0.529 4.878 4.350 -0.001 0.000 0.284 251 T C -0.773 173.582 174.700 -0.574 0.000 0.992 251 T CA -0.310 61.558 62.100 -0.387 0.000 0.957 251 T CB 1.532 70.099 68.868 -0.501 0.000 0.942 251 T HN 0.768 nan 8.240 nan 0.000 0.439 252 L N 4.680 125.617 121.223 -0.477 0.000 2.265 252 L HA 0.639 4.978 4.340 -0.001 0.000 0.288 252 L C -1.516 175.094 176.870 -0.434 0.000 1.058 252 L CA -0.328 54.300 54.840 -0.352 0.000 0.809 252 L CB -0.307 41.651 42.059 -0.168 0.000 1.179 252 L HN 0.490 nan 8.230 nan 0.000 0.429 253 F N 3.835 123.687 119.950 -0.163 0.000 2.427 253 F HA 0.699 5.226 4.527 -0.001 0.000 0.346 253 F C 0.617 176.387 175.800 -0.049 0.000 1.120 253 F CA -0.365 57.534 58.000 -0.168 0.000 1.033 253 F CB 1.987 40.665 39.000 -0.537 0.000 1.126 253 F HN 0.547 nan 8.300 nan 0.000 0.462 254 T N 4.677 119.409 114.554 0.296 0.000 2.792 254 T HA 0.826 5.175 4.350 -0.001 0.000 0.303 254 T C -1.634 173.265 174.700 0.331 0.000 1.310 254 T CA -0.662 61.587 62.100 0.248 0.000 1.007 254 T CB 1.302 70.249 68.868 0.131 0.000 1.335 254 T HN 0.717 nan 8.240 nan 0.000 0.504 255 L N 0.509 121.870 121.223 0.230 0.000 2.479 255 L HA 0.787 5.126 4.340 -0.001 0.000 0.255 255 L C -1.596 175.333 176.870 0.098 0.000 1.026 255 L CA -1.372 53.564 54.840 0.159 0.000 0.842 255 L CB 1.705 43.871 42.059 0.178 0.000 1.444 255 L HN 0.435 nan 8.230 nan 0.000 0.409 256 I N 1.753 122.361 120.570 0.063 0.000 2.353 256 I HA 0.515 4.684 4.170 -0.001 0.000 0.293 256 I C 1.018 177.184 176.117 0.081 0.000 0.992 256 I CA 0.087 61.431 61.300 0.073 0.000 1.268 256 I CB 0.906 38.956 38.000 0.084 0.000 1.387 256 I HN 0.883 nan 8.210 nan 0.000 0.478 257 G N 7.209 116.066 108.800 0.096 0.000 2.543 257 G HA2 0.548 4.507 3.960 -0.001 0.000 0.290 257 G HA3 0.548 4.507 3.960 -0.001 0.000 0.290 257 G C -2.549 172.407 174.900 0.093 0.000 1.310 257 G CA -0.939 44.212 45.100 0.085 0.000 1.025 257 G HN 0.431 nan 8.290 nan 0.000 0.502 258 P HA 0.153 nan 4.420 nan 0.000 0.271 258 P C -0.554 176.789 177.300 0.072 0.000 1.233 258 P CA -0.394 62.732 63.100 0.044 0.000 0.789 258 P CB 0.761 32.474 31.700 0.021 0.000 0.951 259 K N 1.425 121.841 120.400 0.027 0.000 2.412 259 K HA 0.029 4.348 4.320 -0.001 0.000 0.281 259 K C 0.475 177.111 176.600 0.060 0.000 1.027 259 K CA 0.028 56.343 56.287 0.047 0.000 0.989 259 K CB 0.040 32.503 32.500 -0.061 0.000 0.935 259 K HN 0.459 nan 8.250 nan 0.000 0.475 260 E N 2.585 122.847 120.200 0.102 0.000 2.318 260 E HA 0.201 4.551 4.350 -0.001 0.000 0.265 260 E C -0.605 175.984 176.600 -0.018 0.000 1.069 260 E CA -0.801 55.626 56.400 0.045 0.000 0.893 260 E CB 1.264 31.003 29.700 0.065 0.000 1.076 260 E HN 0.615 nan 8.360 nan 0.000 0.414 261 E N 0.674 120.766 120.200 -0.180 0.000 2.961 261 E HA 0.205 4.555 4.350 -0.001 0.000 0.254 261 E C -0.231 175.823 176.600 -0.909 0.000 1.192 261 E CA -1.070 55.045 56.400 -0.474 0.000 1.069 261 E CB 0.444 29.959 29.700 -0.307 0.000 1.338 261 E HN 0.479 nan 8.360 nan 0.000 0.596 262 R N 1.489 121.289 120.500 -1.167 0.000 2.640 262 R HA 0.024 4.363 4.340 -0.001 0.000 0.270 262 R C -1.746 174.234 176.300 -0.533 0.000 1.024 262 R CA -0.859 54.626 56.100 -1.026 0.000 1.085 262 R CB -0.341 29.582 30.300 -0.628 0.000 0.963 262 R HN 0.314 nan 8.270 nan 0.000 0.426 263 P HA -0.160 nan 4.420 nan 0.000 0.216 263 P C -0.412 176.806 177.300 -0.137 0.000 1.150 263 P CA 1.515 64.402 63.100 -0.355 0.000 0.843 263 P CB -0.029 31.302 31.700 -0.614 0.000 0.787 264 W N 0.000 121.283 121.300 -0.028 0.000 2.388 264 W HA 0.000 4.661 4.660 0.001 0.000 0.303 264 W CA 0.000 57.333 57.345 -0.021 0.000 1.226 264 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 264 W HN 0.000 nan 8.180 nan 0.000 0.535