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 3cjq_1_D DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVXXEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGMAFG DATA SEQUENCE TGHHETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR 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 0.000 176.506 176.300 0.343 0.000 1.140 1 M CA 0.000 55.530 55.300 0.384 0.000 0.988 1 M CB 0.000 32.846 32.600 0.410 0.000 1.302 2 W N 0.668 122.184 121.300 0.360 0.000 2.864 2 W HA 0.775 5.502 4.660 0.112 0.000 0.343 2 W C -0.873 175.872 176.519 0.377 0.000 1.109 2 W CA -0.546 57.012 57.345 0.355 0.000 1.192 2 W CB 1.476 31.145 29.460 0.349 0.000 1.426 2 W HN 0.377 nan 8.180 nan 0.000 0.529 3 V N 3.238 123.359 119.914 0.345 0.000 2.667 3 V HA 0.557 4.733 4.120 0.093 0.000 0.308 3 V C -1.898 174.111 176.094 -0.142 0.000 1.048 3 V CA -0.985 61.238 62.300 -0.129 0.000 0.928 3 V CB 1.610 33.013 31.823 -0.700 0.000 1.004 3 V HN 0.471 nan 8.190 nan 0.000 0.444 4 Y N 6.196 126.161 120.300 -0.559 0.000 2.326 4 Y HA 0.661 5.267 4.550 0.093 0.000 0.331 4 Y C 0.148 175.635 175.900 -0.688 0.000 0.962 4 Y CA -0.750 56.799 58.100 -0.919 0.000 1.167 4 Y CB 1.129 38.671 38.460 -1.530 0.000 1.148 4 Y HN 0.646 nan 8.280 nan 0.000 0.463 5 R N 6.645 126.555 120.500 -0.983 0.000 2.294 5 R HA 0.589 4.985 4.340 0.093 0.000 0.319 5 R C -1.473 174.392 176.300 -0.725 0.000 0.984 5 R CA -0.621 54.979 56.100 -0.833 0.000 0.861 5 R CB 1.325 31.116 30.300 -0.849 0.000 1.104 5 R HN 0.632 nan 8.270 nan 0.000 0.451 6 L N 2.360 123.301 121.223 -0.470 0.000 2.354 6 L HA 0.471 4.867 4.340 0.093 0.000 0.269 6 L C -0.285 176.472 176.870 -0.188 0.000 1.005 6 L CA -1.141 53.494 54.840 -0.342 0.000 0.819 6 L CB 1.896 43.796 42.059 -0.265 0.000 1.311 6 L HN 0.307 nan 8.230 nan 0.000 0.423 7 K N 1.166 121.479 120.400 -0.145 0.000 2.298 7 K HA 0.687 5.063 4.320 0.093 0.000 0.280 7 K C 0.134 176.698 176.600 -0.060 0.000 1.032 7 K CA 0.656 56.893 56.287 -0.084 0.000 0.958 7 K CB 1.137 33.594 32.500 -0.072 0.000 0.978 7 K HN 0.788 nan 8.250 nan 0.000 0.472 8 G N 0.501 109.277 108.800 -0.039 0.000 2.423 8 G HA2 -0.076 3.939 3.960 0.093 0.000 0.684 8 G HA3 -0.076 3.939 3.960 0.093 0.000 0.684 8 G C -0.358 174.532 174.900 -0.018 0.000 1.309 8 G CA -0.509 44.574 45.100 -0.028 0.000 0.950 8 G HN 0.743 nan 8.290 nan 0.000 0.587 9 T N -1.767 112.781 114.554 -0.010 0.000 2.852 9 T HA 0.677 5.083 4.350 0.093 0.000 0.281 9 T C 1.801 176.506 174.700 0.009 0.000 0.993 9 T CA 0.075 62.176 62.100 0.001 0.000 0.933 9 T CB 1.097 69.968 68.868 0.003 0.000 1.187 9 T HN 0.796 nan 8.240 nan 0.000 0.559 10 L N 0.569 121.806 121.223 0.024 0.000 2.209 10 L HA 0.068 4.464 4.340 0.093 0.000 0.207 10 L C 3.016 179.901 176.870 0.025 0.000 1.094 10 L CA 0.722 55.582 54.840 0.033 0.000 0.790 10 L CB -0.525 41.569 42.059 0.059 0.000 0.932 10 L HN 0.782 nan 8.230 nan 0.000 0.447 11 E N 1.163 121.375 120.200 0.020 0.000 2.153 11 E HA -0.205 4.201 4.350 0.093 0.000 0.194 11 E C 2.071 178.676 176.600 0.008 0.000 0.988 11 E CA 1.436 57.845 56.400 0.015 0.000 0.811 11 E CB -0.306 29.401 29.700 0.013 0.000 0.746 11 E HN 0.444 nan 8.360 nan 0.000 0.466 12 A N 2.126 124.948 122.820 0.003 0.000 1.840 12 A HA 0.020 4.396 4.320 0.093 0.000 0.214 12 A C 2.360 179.939 177.584 -0.009 0.000 1.198 12 A CA 0.889 52.924 52.037 -0.003 0.000 0.608 12 A CB -0.714 18.282 19.000 -0.007 0.000 0.839 12 A HN 0.207 nan 8.150 nan 0.000 0.443 13 L N 0.427 121.640 121.223 -0.018 0.000 2.675 13 L HA -0.023 4.372 4.340 0.093 0.000 0.239 13 L C 1.644 178.493 176.870 -0.035 0.000 1.151 13 L CA 0.423 55.240 54.840 -0.038 0.000 0.905 13 L CB -0.582 41.441 42.059 -0.060 0.000 1.057 13 L HN 0.461 nan 8.230 nan 0.000 0.435 14 D N 1.486 121.881 120.400 -0.009 0.000 2.127 14 D HA -0.198 4.498 4.640 0.093 0.000 0.190 14 D C -0.462 175.838 176.300 0.001 0.000 1.000 14 D CA 1.736 55.740 54.000 0.006 0.000 0.839 14 D CB -0.618 40.192 40.800 0.017 0.000 0.955 14 D HN 0.109 nan 8.370 nan 0.000 0.446 15 P HA -0.189 nan 4.420 nan 0.000 0.222 15 P C 1.455 178.751 177.300 -0.007 0.000 1.154 15 P CA 1.773 64.877 63.100 0.008 0.000 0.874 15 P CB -0.434 31.275 31.700 0.014 0.000 0.787 16 I N -6.300 114.225 120.570 -0.076 0.000 3.976 16 I HA 0.134 4.360 4.170 0.093 0.000 0.337 16 I C 1.848 177.800 176.117 -0.275 0.000 1.359 16 I CA 0.241 61.412 61.300 -0.215 0.000 1.098 16 I CB -0.773 36.970 38.000 -0.428 0.000 1.027 16 I HN -0.239 nan 8.210 nan 0.000 0.394 17 L N 0.722 121.879 121.223 -0.110 0.000 2.109 17 L HA 0.121 4.517 4.340 0.093 0.000 0.207 17 L C -0.145 176.759 176.870 0.057 0.000 1.086 17 L CA 0.878 55.681 54.840 -0.062 0.000 0.760 17 L CB -2.107 39.971 42.059 0.032 0.000 0.910 17 L HN 0.204 nan 8.230 nan 0.000 0.437 18 P HA -0.188 nan 4.420 nan 0.000 0.216 18 P C 1.693 179.107 177.300 0.191 0.000 1.157 18 P CA 1.982 65.205 63.100 0.206 0.000 0.880 18 P CB -0.237 31.545 31.700 0.136 0.000 0.791 19 G N -0.343 108.546 108.800 0.149 0.000 2.469 19 G HA2 -0.250 3.766 3.960 0.093 0.000 0.220 19 G HA3 -0.250 3.766 3.960 0.093 0.000 0.220 19 G C 1.467 176.509 174.900 0.237 0.000 1.136 19 G CA 0.724 45.974 45.100 0.249 0.000 0.759 19 G HN 0.245 nan 8.290 nan 0.000 0.562 20 L N -1.049 120.228 121.223 0.090 0.000 2.083 20 L HA 0.040 4.436 4.340 0.093 0.000 0.209 20 L C 2.678 179.524 176.870 -0.041 0.000 1.083 20 L CA 0.787 55.672 54.840 0.075 0.000 0.752 20 L CB -0.423 41.564 42.059 -0.120 0.000 0.899 20 L HN 0.171 nan 8.230 nan 0.000 0.433 21 F N 0.264 120.260 119.950 0.076 0.000 2.128 21 F HA -0.181 4.402 4.527 0.094 0.000 0.295 21 F C 2.299 178.136 175.800 0.063 0.000 1.100 21 F CA 1.025 59.040 58.000 0.025 0.000 1.260 21 F CB -0.322 38.684 39.000 0.011 0.000 1.009 21 F HN 0.039 nan 8.300 nan 0.000 0.476 22 D N 0.119 120.677 120.400 0.264 0.000 2.154 22 D HA -0.211 4.485 4.640 0.093 0.000 0.190 22 D C 2.403 178.816 176.300 0.188 0.000 1.003 22 D CA 1.694 55.808 54.000 0.191 0.000 0.849 22 D CB -0.917 39.985 40.800 0.171 0.000 0.942 22 D HN 0.298 nan 8.370 nan 0.000 0.446 23 G N -1.514 107.428 108.800 0.236 0.000 2.498 23 G HA2 0.096 4.112 3.960 0.093 0.000 0.219 23 G HA3 0.096 4.112 3.960 0.093 0.000 0.219 23 G C 1.161 176.273 174.900 0.353 0.000 1.119 23 G CA 1.104 46.375 45.100 0.284 0.000 0.766 23 G HN 0.596 nan 8.290 nan 0.000 0.552 24 G N -1.802 107.160 108.800 0.269 0.000 2.227 24 G HA2 0.232 4.247 3.960 0.093 0.000 0.168 24 G HA3 0.232 4.247 3.960 0.093 0.000 0.168 24 G C 0.443 175.256 174.900 -0.145 0.000 1.006 24 G CA 0.162 45.361 45.100 0.166 0.000 0.684 24 G HN 1.285 nan 8.290 nan 0.000 0.489 25 A N 1.005 123.446 122.820 -0.632 0.000 2.573 25 A HA 0.442 4.818 4.320 0.093 0.000 0.250 25 A C 1.666 179.107 177.584 -0.239 0.000 1.049 25 A CA 0.925 52.330 52.037 -1.054 0.000 0.767 25 A CB 0.181 18.457 19.000 -1.206 0.000 0.965 25 A HN 0.351 nan 8.150 nan 0.000 0.514 26 R N 2.104 122.515 120.500 -0.149 0.000 2.119 26 R HA 0.074 4.470 4.340 0.093 0.000 0.222 26 R C 0.935 177.342 176.300 0.179 0.000 1.088 26 R CA 1.116 57.261 56.100 0.075 0.000 0.984 26 R CB -0.240 30.109 30.300 0.082 0.000 0.884 26 R HN 0.978 nan 8.270 nan 0.000 0.447 27 G N -0.162 108.739 108.800 0.169 0.000 2.616 27 G HA2 0.436 4.452 3.960 0.093 0.000 0.294 27 G HA3 0.436 4.452 3.960 0.093 0.000 0.294 27 G C -1.577 173.482 174.900 0.266 0.000 1.489 27 G CA -0.796 44.450 45.100 0.244 0.000 0.836 27 G HN -0.045 nan 8.290 nan 0.000 0.527 28 L N 0.365 121.756 121.223 0.280 0.000 2.329 28 L HA 0.689 5.085 4.340 0.093 0.000 0.279 28 L C -1.141 175.971 176.870 0.404 0.000 1.014 28 L CA -0.861 54.152 54.840 0.288 0.000 0.814 28 L CB 2.399 44.567 42.059 0.181 0.000 1.257 28 L HN 0.615 nan 8.230 nan 0.000 0.424 29 W N 3.962 125.418 121.300 0.260 0.000 2.715 29 W HA 0.343 5.049 4.660 0.077 0.000 0.331 29 W C -0.531 176.062 176.519 0.123 0.000 1.031 29 W CA -1.131 56.323 57.345 0.182 0.000 1.237 29 W CB 1.361 30.975 29.460 0.258 0.000 1.378 29 W HN 0.499 nan 8.180 nan 0.000 0.454 30 E N 5.627 126.048 120.200 0.368 0.000 2.289 30 E HA 0.436 4.842 4.350 0.093 0.000 0.278 30 E C -0.281 176.193 176.600 -0.211 0.000 1.032 30 E CA -0.031 56.413 56.400 0.074 0.000 0.854 30 E CB 0.767 30.525 29.700 0.096 0.000 1.046 30 E HN 0.534 nan 8.360 nan 0.000 0.409 31 R N 2.658 122.968 120.500 -0.316 0.000 2.888 31 R HA 0.185 4.581 4.340 0.093 0.000 0.264 31 R C -0.954 175.211 176.300 -0.225 0.000 1.045 31 R CA -1.089 54.728 56.100 -0.471 0.000 0.962 31 R CB 0.964 30.706 30.300 -0.930 0.000 1.210 31 R HN 0.508 nan 8.270 nan 0.000 0.479 32 E N 0.935 121.016 120.200 -0.198 0.000 2.918 32 E HA -0.011 4.395 4.350 0.093 0.000 0.232 32 E C 0.919 177.478 176.600 -0.069 0.000 1.073 32 E CA 1.272 57.610 56.400 -0.104 0.000 0.949 32 E CB -0.563 29.085 29.700 -0.087 0.000 0.937 32 E HN 0.854 nan 8.360 nan 0.000 0.536 33 G N 2.437 111.207 108.800 -0.049 0.000 2.200 33 G HA2 -0.398 3.618 3.960 0.093 0.000 0.268 33 G HA3 -0.398 3.618 3.960 0.093 0.000 0.268 33 G C 0.187 175.075 174.900 -0.021 0.000 0.986 33 G CA 0.971 46.053 45.100 -0.030 0.000 0.677 33 G HN 0.518 nan 8.290 nan 0.000 0.532 34 E N -2.048 118.145 120.200 -0.011 0.000 2.370 34 E HA 0.735 5.141 4.350 0.093 0.000 0.259 34 E C -0.783 175.855 176.600 0.065 0.000 0.947 34 E CA -0.940 55.483 56.400 0.039 0.000 0.809 34 E CB 2.516 32.310 29.700 0.156 0.000 1.300 34 E HN 0.143 nan 8.360 nan 0.000 0.419 35 V N 1.390 121.371 119.914 0.112 0.000 2.524 35 V HA 0.228 4.404 4.120 0.093 0.000 0.297 35 V C -1.564 174.663 176.094 0.221 0.000 1.035 35 V CA -0.771 61.612 62.300 0.139 0.000 0.867 35 V CB 0.978 32.827 31.823 0.045 0.000 1.004 35 V HN 0.595 nan 8.190 nan 0.000 0.426 36 W N 3.861 125.111 121.300 -0.083 0.000 2.357 36 W HA 0.720 5.424 4.660 0.073 0.000 0.317 36 W C 0.379 176.865 176.519 -0.055 0.000 1.101 36 W CA -0.758 56.499 57.345 -0.147 0.000 1.380 36 W CB 1.279 30.681 29.460 -0.097 0.000 1.266 36 W HN 0.632 nan 8.180 nan 0.000 0.419 37 A N 4.690 127.493 122.820 -0.029 0.000 2.260 37 A HA 0.750 5.126 4.320 0.093 0.000 0.314 37 A C -1.372 176.289 177.584 0.128 0.000 1.257 37 A CA -0.510 51.595 52.037 0.114 0.000 0.871 37 A CB 0.109 19.226 19.000 0.196 0.000 1.166 37 A HN 0.374 nan 8.150 nan 0.000 0.522 38 F N 2.183 122.239 119.950 0.177 0.000 2.415 38 F HA 0.663 5.238 4.527 0.080 0.000 0.348 38 F C -0.411 175.508 175.800 0.199 0.000 1.119 38 F CA -0.237 57.953 58.000 0.316 0.000 1.069 38 F CB 1.291 40.446 39.000 0.258 0.000 1.124 38 F HN 0.448 nan 8.300 nan 0.000 0.472 39 F N 3.097 123.309 119.950 0.436 0.000 2.579 39 F HA 0.472 5.052 4.527 0.089 0.000 0.324 39 F C -1.719 174.294 175.800 0.355 0.000 1.058 39 F CA -2.581 55.639 58.000 0.366 0.000 0.944 39 F CB 1.078 40.306 39.000 0.380 0.000 1.245 39 F HN 0.187 nan 8.300 nan 0.000 0.477 40 P HA 0.112 nan 4.420 nan 0.000 0.229 40 P C -0.490 177.008 177.300 0.331 0.000 1.160 40 P CA 0.965 64.269 63.100 0.340 0.000 0.777 40 P CB 0.425 32.255 31.700 0.217 0.000 0.814 41 A N -2.069 120.873 122.820 0.203 0.000 2.601 41 A HA 0.609 4.985 4.320 0.093 0.000 0.291 41 A C -3.102 174.097 177.584 -0.641 0.000 1.075 41 A CA -1.581 50.331 52.037 -0.209 0.000 0.671 41 A CB 0.208 19.078 19.000 -0.217 0.000 1.277 41 A HN -0.278 nan 8.150 nan 0.000 0.417 42 P HA 0.365 nan 4.420 nan 0.000 0.268 42 P C -0.507 176.109 177.300 -1.141 0.000 1.205 42 P CA 0.099 62.002 63.100 -1.995 0.000 0.771 42 P CB 0.716 31.129 31.700 -2.146 0.000 0.858 43 V N -1.069 118.230 119.914 -1.025 0.000 3.007 43 V HA 0.523 4.699 4.120 0.093 0.000 0.311 43 V C -0.549 175.364 176.094 -0.301 0.000 1.120 43 V CA -1.236 60.791 62.300 -0.455 0.000 0.980 43 V CB 2.089 33.781 31.823 -0.219 0.000 1.033 43 V HN 0.263 nan 8.190 nan 0.000 0.429 44 D N 2.380 122.654 120.400 -0.211 0.000 2.363 44 D HA 0.396 5.092 4.640 0.093 0.000 0.263 44 D C -0.635 175.589 176.300 -0.126 0.000 1.258 44 D CA 0.678 54.590 54.000 -0.146 0.000 0.907 44 D CB 0.035 40.760 40.800 -0.126 0.000 1.107 44 D HN 0.665 nan 8.370 nan 0.000 0.495 45 L N 5.511 126.661 121.223 -0.122 0.000 2.408 45 L HA 0.398 4.794 4.340 0.093 0.000 0.268 45 L C -1.519 175.198 176.870 -0.255 0.000 0.986 45 L CA -1.680 53.041 54.840 -0.198 0.000 0.820 45 L CB 2.544 44.453 42.059 -0.250 0.000 1.303 45 L HN 0.338 nan 8.230 nan 0.000 0.411 46 P HA 0.039 nan 4.420 nan 0.000 0.255 46 P C 0.234 177.293 177.300 -0.402 0.000 1.357 46 P CA 0.594 63.403 63.100 -0.485 0.000 0.839 46 P CB -0.087 31.282 31.700 -0.553 0.000 1.356 47 Y N -0.701 119.648 120.300 0.082 0.000 2.507 47 Y HA 0.228 4.834 4.550 0.093 0.000 0.254 47 Y C 0.893 176.825 175.900 0.053 0.000 1.171 47 Y CA -0.516 57.635 58.100 0.086 0.000 1.238 47 Y CB 0.118 38.653 38.460 0.125 0.000 1.148 47 Y HN -0.048 nan 8.280 nan 0.000 0.525 48 E N 1.040 121.333 120.200 0.155 0.000 2.360 48 E HA -0.168 4.238 4.350 0.093 0.000 0.238 48 E C 0.544 177.109 176.600 -0.058 0.000 1.186 48 E CA 0.606 57.038 56.400 0.052 0.000 0.719 48 E CB -1.061 28.654 29.700 0.026 0.000 1.236 48 E HN 0.607 nan 8.360 nan 0.000 0.386 49 G N -1.073 107.621 108.800 -0.175 0.000 2.606 49 G HA2 0.642 4.658 3.960 0.093 0.000 0.262 49 G HA3 0.642 4.658 3.960 0.093 0.000 0.262 49 G C -0.586 173.936 174.900 -0.629 0.000 1.394 49 G CA -0.057 44.604 45.100 -0.731 0.000 1.044 49 G HN 0.329 nan 8.290 nan 0.000 0.553 50 V N -0.254 119.143 119.914 -0.862 0.000 2.569 50 V HA 0.303 4.479 4.120 0.093 0.000 0.301 50 V C -1.236 174.628 176.094 -0.382 0.000 1.044 50 V CA -0.637 61.413 62.300 -0.418 0.000 0.874 50 V CB 1.593 33.248 31.823 -0.280 0.000 1.002 50 V HN 0.672 nan 8.190 nan 0.000 0.424 51 W N 2.910 124.260 121.300 0.082 0.000 2.238 51 W HA 0.546 5.259 4.660 0.089 0.000 0.321 51 W C 0.518 177.157 176.519 0.200 0.000 1.293 51 W CA 0.215 57.678 57.345 0.196 0.000 1.204 51 W CB 0.673 30.234 29.460 0.168 0.000 1.167 51 W HN 0.558 nan 8.180 nan 0.000 0.553 52 E N 2.038 122.528 120.200 0.483 0.000 2.308 52 E HA 0.142 4.548 4.350 0.093 0.000 0.275 52 E C -1.179 175.344 176.600 -0.129 0.000 0.890 52 E CA -0.939 55.554 56.400 0.156 0.000 0.754 52 E CB 1.431 31.070 29.700 -0.101 0.000 1.207 52 E HN 0.378 nan 8.360 nan 0.000 0.426 53 E N 2.198 121.953 120.200 -0.742 0.000 2.398 53 E HA 0.228 4.634 4.350 0.093 0.000 0.263 53 E C -0.609 175.745 176.600 -0.410 0.000 1.046 53 E CA -0.149 55.566 56.400 -1.142 0.000 0.908 53 E CB 0.965 30.110 29.700 -0.924 0.000 0.963 53 E HN 0.352 nan 8.360 nan 0.000 0.431 58 D N 2.147 122.356 120.400 -0.318 0.000 2.367 58 D HA 0.037 4.733 4.640 0.093 0.000 0.255 58 D C 0.087 176.277 176.300 -0.183 0.000 1.300 58 D CA 0.126 54.025 54.000 -0.168 0.000 0.959 58 D CB 0.265 41.017 40.800 -0.080 0.000 1.064 58 D HN 0.456 nan 8.370 nan 0.000 0.509 59 W N 3.319 124.621 121.300 0.004 0.000 2.381 59 W HA -0.061 4.630 4.660 0.052 0.000 0.301 59 W C 2.278 178.820 176.519 0.039 0.000 1.205 59 W CA -0.030 57.321 57.345 0.010 0.000 1.285 59 W CB -0.254 29.183 29.460 -0.038 0.000 1.133 59 W HN 0.376 nan 8.180 nan 0.000 0.521 60 L N 0.151 121.502 121.223 0.214 0.000 1.997 60 L HA -0.272 4.124 4.340 0.093 0.000 0.216 60 L C 2.039 179.011 176.870 0.169 0.000 1.074 60 L CA 1.587 56.511 54.840 0.139 0.000 0.763 60 L CB -0.834 41.248 42.059 0.039 0.000 0.890 60 L HN -0.063 nan 8.230 nan 0.000 0.434 61 E N -0.788 119.463 120.200 0.085 0.000 2.512 61 E HA -0.024 4.382 4.350 0.093 0.000 0.195 61 E C 1.414 178.056 176.600 0.070 0.000 1.083 61 E CA 0.639 57.073 56.400 0.056 0.000 0.873 61 E CB 0.212 29.914 29.700 0.004 0.000 0.897 61 E HN 0.422 nan 8.360 nan 0.000 0.514 62 A N -0.902 121.993 122.820 0.125 0.000 1.944 62 A HA 0.016 4.392 4.320 0.093 0.000 0.207 62 A C 1.795 179.485 177.584 0.176 0.000 1.265 62 A CA 0.242 52.343 52.037 0.106 0.000 0.712 62 A CB -0.893 18.144 19.000 0.061 0.000 0.915 62 A HN 0.486 nan 8.150 nan 0.000 0.470 63 W N 1.817 123.167 121.300 0.083 0.000 2.290 63 W HA -0.274 4.437 4.660 0.085 0.000 0.328 63 W C 2.336 178.920 176.519 0.109 0.000 1.272 63 W CA 2.674 60.072 57.345 0.088 0.000 1.262 63 W CB -0.146 29.360 29.460 0.077 0.000 1.151 63 W HN 0.201 nan 8.180 nan 0.000 0.473 64 R N -0.248 120.363 120.500 0.185 0.000 2.096 64 R HA -0.155 4.241 4.340 0.093 0.000 0.235 64 R C 2.295 178.631 176.300 0.061 0.000 1.127 64 R CA 1.671 57.805 56.100 0.058 0.000 0.968 64 R CB -0.929 29.388 30.300 0.029 0.000 0.861 64 R HN 0.339 nan 8.270 nan 0.000 0.440 65 R N 0.793 121.324 120.500 0.051 0.000 2.148 65 R HA -0.089 4.307 4.340 0.093 0.000 0.223 65 R C 0.409 176.721 176.300 0.019 0.000 1.088 65 R CA 1.339 57.467 56.100 0.046 0.000 0.985 65 R CB 0.218 30.539 30.300 0.035 0.000 0.880 65 R HN 0.105 nan 8.270 nan 0.000 0.451 66 D N -0.058 120.325 120.400 -0.029 0.000 2.379 66 D HA 0.007 4.703 4.640 0.093 0.000 0.208 66 D C 0.051 176.278 176.300 -0.120 0.000 1.065 66 D CA 0.052 54.022 54.000 -0.051 0.000 0.848 66 D CB 0.348 41.133 40.800 -0.024 0.000 0.949 66 D HN 0.083 nan 8.370 nan 0.000 0.509 67 L N 2.049 123.153 121.223 -0.199 0.000 2.334 67 L HA 0.254 4.650 4.340 0.093 0.000 0.286 67 L C -0.143 176.734 176.870 0.013 0.000 1.108 67 L CA 0.254 54.953 54.840 -0.235 0.000 0.875 67 L CB -0.165 41.590 42.059 -0.506 0.000 1.246 67 L HN -0.271 nan 8.230 nan 0.000 0.439 68 K N 5.407 125.806 120.400 -0.001 0.000 2.095 68 K HA 0.506 4.882 4.320 0.093 0.000 0.252 68 K C -2.300 174.229 176.600 -0.117 0.000 0.977 68 K CA -1.774 54.477 56.287 -0.060 0.000 0.900 68 K CB 0.903 33.389 32.500 -0.022 0.000 1.060 68 K HN 0.409 nan 8.250 nan 0.000 0.449 69 P HA -0.105 nan 4.420 nan 0.000 0.264 69 P C -1.395 175.763 177.300 -0.236 0.000 1.179 69 P CA 0.268 63.157 63.100 -0.351 0.000 0.763 69 P CB 0.458 31.946 31.700 -0.354 0.000 0.806 70 A N 4.354 126.975 122.820 -0.333 0.000 2.316 70 A HA 0.360 4.736 4.320 0.093 0.000 0.324 70 A C -0.169 177.241 177.584 -0.291 0.000 1.375 70 A CA -0.651 51.189 52.037 -0.329 0.000 0.882 70 A CB -0.230 18.414 19.000 -0.593 0.000 1.152 70 A HN 0.519 nan 8.150 nan 0.000 0.512 71 L N 2.237 123.338 121.223 -0.203 0.000 2.410 71 L HA 0.372 4.768 4.340 0.093 0.000 0.273 71 L C 0.660 177.476 176.870 -0.090 0.000 1.144 71 L CA 0.042 54.789 54.840 -0.155 0.000 0.863 71 L CB 1.276 43.302 42.059 -0.054 0.000 1.140 71 L HN 0.786 nan 8.230 nan 0.000 0.463 72 A N 6.300 129.091 122.820 -0.049 0.000 3.082 72 A HA 0.514 4.890 4.320 0.093 0.000 0.328 72 A C -2.495 175.148 177.584 0.099 0.000 1.089 72 A CA -1.256 50.796 52.037 0.025 0.000 0.802 72 A CB 0.321 19.331 19.000 0.016 0.000 1.138 72 A HN 0.386 nan 8.150 nan 0.000 0.474 73 P HA 0.058 nan 4.420 nan 0.000 0.264 73 P C -1.966 175.312 177.300 -0.037 0.000 1.183 73 P CA -0.473 62.620 63.100 -0.012 0.000 0.763 73 P CB 0.546 32.239 31.700 -0.012 0.000 0.807 74 P HA 0.110 nan 4.420 nan 0.000 0.257 74 P C -0.538 176.524 177.300 -0.396 0.000 1.325 74 P CA 0.330 63.225 63.100 -0.342 0.000 0.850 74 P CB 0.081 31.506 31.700 -0.459 0.000 1.324 75 F N -0.562 119.339 119.950 -0.082 0.000 2.497 75 F HA 0.497 5.080 4.527 0.093 0.000 0.331 75 F C 0.438 176.099 175.800 -0.232 0.000 1.060 75 F CA -1.283 56.636 58.000 -0.136 0.000 0.989 75 F CB 1.819 40.744 39.000 -0.126 0.000 1.245 75 F HN -0.388 nan 8.300 nan 0.000 0.486 76 V N 3.137 122.967 119.914 -0.139 0.000 2.488 76 V HA 0.438 4.614 4.120 0.093 0.000 0.293 76 V C -1.211 174.660 176.094 -0.373 0.000 1.027 76 V CA -0.696 61.335 62.300 -0.448 0.000 0.862 76 V CB 1.587 32.757 31.823 -1.090 0.000 1.008 76 V HN 0.522 nan 8.190 nan 0.000 0.428 77 V N 8.620 128.341 119.914 -0.322 0.000 2.415 77 V HA 0.305 4.481 4.120 0.093 0.000 0.267 77 V C 0.275 176.205 176.094 -0.274 0.000 1.042 77 V CA 0.136 62.266 62.300 -0.283 0.000 1.000 77 V CB 0.491 32.132 31.823 -0.303 0.000 1.015 77 V HN 0.670 nan 8.190 nan 0.000 0.478 78 L N 4.350 125.453 121.223 -0.200 0.000 2.331 78 L HA 0.798 5.194 4.340 0.093 0.000 0.275 78 L C 0.595 177.385 176.870 -0.133 0.000 1.022 78 L CA -0.492 54.309 54.840 -0.065 0.000 0.812 78 L CB 1.573 43.593 42.059 -0.065 0.000 1.257 78 L HN 0.655 nan 8.230 nan 0.000 0.435 79 A N 2.749 125.405 122.820 -0.273 0.000 2.304 79 A HA 0.481 4.856 4.320 0.093 0.000 0.271 79 A C -1.855 175.206 177.584 -0.872 0.000 1.091 79 A CA -1.329 50.203 52.037 -0.842 0.000 0.812 79 A CB 0.193 18.201 19.000 -1.654 0.000 1.056 79 A HN 0.621 nan 8.150 nan 0.000 0.489 80 P HA -0.138 nan 4.420 nan 0.000 0.220 80 P C 0.515 177.762 177.300 -0.088 0.000 1.144 80 P CA 1.837 64.808 63.100 -0.214 0.000 0.800 80 P CB 0.012 31.719 31.700 0.012 0.000 0.772 81 W N -3.273 117.966 121.300 -0.102 0.000 3.127 81 W HA 0.298 5.013 4.660 0.091 0.000 0.344 81 W C 0.189 176.726 176.519 0.030 0.000 1.151 81 W CA -0.445 56.876 57.345 -0.040 0.000 1.765 81 W CB -1.526 27.907 29.460 -0.045 0.000 1.085 81 W HN -0.068 nan 8.180 nan 0.000 0.596 82 H N 1.521 120.488 119.070 -0.172 0.000 2.582 82 H HA 0.344 4.955 4.556 0.092 0.000 0.345 82 H C 0.870 176.235 175.328 0.061 0.000 1.104 82 H CA 0.422 56.438 56.048 -0.052 0.000 1.390 82 H CB 1.290 30.956 29.762 -0.160 0.000 1.461 82 H HN -0.049 nan 8.280 nan 0.000 0.551 83 T N 0.193 114.900 114.554 0.254 0.000 2.936 83 T HA 0.270 4.676 4.350 0.093 0.000 0.282 83 T C -0.745 174.129 174.700 0.289 0.000 1.003 83 T CA -1.022 61.203 62.100 0.208 0.000 1.005 83 T CB 1.844 70.793 68.868 0.135 0.000 1.097 83 T HN 0.652 nan 8.240 nan 0.000 0.532 84 W N 0.568 121.874 121.300 0.010 0.000 3.439 84 W HA 0.333 5.048 4.660 0.092 0.000 0.323 84 W C -0.829 175.685 176.519 -0.007 0.000 1.174 84 W CA -0.603 56.736 57.345 -0.011 0.000 1.224 84 W CB 1.963 31.412 29.460 -0.018 0.000 1.348 84 W HN 0.959 nan 8.180 nan 0.000 0.498 85 E N 2.322 122.075 120.200 -0.745 0.000 2.526 85 E HA 0.163 4.569 4.350 0.093 0.000 0.208 85 E C 1.077 177.418 176.600 -0.431 0.000 0.997 85 E CA -0.209 55.926 56.400 -0.440 0.000 0.961 85 E CB 1.353 30.855 29.700 -0.330 0.000 1.030 85 E HN 0.418 nan 8.360 nan 0.000 0.483 86 G N 0.440 108.855 108.800 -0.642 0.000 2.543 86 G HA2 0.330 4.346 3.960 0.093 0.000 0.290 86 G HA3 0.330 4.346 3.960 0.093 0.000 0.290 86 G C 0.645 175.627 174.900 0.136 0.000 1.310 86 G CA 0.060 45.095 45.100 -0.108 0.000 1.025 86 G HN 0.122 nan 8.290 nan 0.000 0.502 87 A N -1.008 121.889 122.820 0.128 0.000 2.218 87 A HA 0.306 4.682 4.320 0.093 0.000 0.209 87 A C 0.898 178.550 177.584 0.114 0.000 1.168 87 A CA 0.227 52.324 52.037 0.100 0.000 0.804 87 A CB -0.277 18.745 19.000 0.038 0.000 0.834 87 A HN 0.561 nan 8.150 nan 0.000 0.482 88 E N -0.050 120.271 120.200 0.203 0.000 2.604 88 E HA 0.046 4.452 4.350 0.093 0.000 0.267 88 E C -0.351 176.260 176.600 0.018 0.000 0.970 88 E CA 0.491 56.937 56.400 0.078 0.000 0.956 88 E CB 0.117 29.847 29.700 0.050 0.000 0.939 88 E HN 0.445 nan 8.360 nan 0.000 0.465 89 I N 6.318 126.843 120.570 -0.075 0.000 2.494 89 I HA 0.074 4.300 4.170 0.093 0.000 0.289 89 I C -1.853 174.303 176.117 0.065 0.000 1.106 89 I CA -1.654 59.638 61.300 -0.013 0.000 1.369 89 I CB 0.268 38.214 38.000 -0.090 0.000 1.410 89 I HN 0.254 nan 8.210 nan 0.000 0.523 90 P HA 0.165 nan 4.420 nan 0.000 0.281 90 P C -0.927 176.374 177.300 0.002 0.000 1.252 90 P CA -0.423 62.653 63.100 -0.039 0.000 0.778 90 P CB 1.222 32.913 31.700 -0.015 0.000 0.895 91 L N 5.071 126.262 121.223 -0.053 0.000 2.301 91 L HA 0.249 4.645 4.340 0.093 0.000 0.278 91 L C -0.096 176.710 176.870 -0.107 0.000 1.022 91 L CA -0.589 54.205 54.840 -0.077 0.000 0.854 91 L CB 1.347 43.314 42.059 -0.153 0.000 1.226 91 L HN 0.114 nan 8.230 nan 0.000 0.429 92 V N 5.645 125.512 119.914 -0.078 0.000 2.408 92 V HA 0.404 4.580 4.120 0.093 0.000 0.267 92 V C 0.115 176.149 176.094 -0.099 0.000 1.047 92 V CA -0.152 62.092 62.300 -0.093 0.000 0.937 92 V CB 1.017 32.804 31.823 -0.061 0.000 0.999 92 V HN 0.360 nan 8.190 nan 0.000 0.472 93 I N 4.007 124.502 120.570 -0.126 0.000 2.512 93 I HA 0.366 4.592 4.170 0.093 0.000 0.287 93 I C -0.098 175.955 176.117 -0.107 0.000 1.069 93 I CA -1.070 60.166 61.300 -0.106 0.000 1.056 93 I CB 1.840 39.772 38.000 -0.114 0.000 1.229 93 I HN 0.510 nan 8.210 nan 0.000 0.429 94 E N 8.365 128.526 120.200 -0.065 0.000 2.351 94 E HA 0.244 4.650 4.350 0.093 0.000 0.266 94 E C -2.324 174.294 176.600 0.029 0.000 1.031 94 E CA -1.618 54.775 56.400 -0.011 0.000 0.911 94 E CB 0.577 30.298 29.700 0.035 0.000 0.986 94 E HN 0.173 nan 8.360 nan 0.000 0.446 95 P HA 0.163 nan 4.420 nan 0.000 0.269 95 P C -0.234 177.142 177.300 0.127 0.000 1.263 95 P CA 0.082 63.262 63.100 0.134 0.000 0.813 95 P CB 1.154 33.010 31.700 0.260 0.000 0.868 96 G N 2.023 110.848 108.800 0.042 0.000 3.359 96 G HA2 0.366 4.382 3.960 0.093 0.000 0.187 96 G HA3 0.366 4.382 3.960 0.093 0.000 0.187 96 G C 0.118 175.012 174.900 -0.010 0.000 1.294 96 G CA -0.446 44.664 45.100 0.016 0.000 0.769 96 G HN 0.341 nan 8.290 nan 0.000 0.733 97 M N 1.064 120.650 119.600 -0.024 0.000 2.502 97 M HA 0.509 5.045 4.480 0.093 0.000 0.351 97 M C 0.021 176.310 176.300 -0.018 0.000 1.118 97 M CA -0.085 55.200 55.300 -0.025 0.000 0.952 97 M CB 1.442 34.023 32.600 -0.033 0.000 1.424 97 M HN 0.383 nan 8.290 nan 0.000 0.529 98 A N 0.349 123.155 122.820 -0.023 0.000 2.371 98 A HA 0.682 5.058 4.320 0.093 0.000 0.311 98 A C -1.163 176.427 177.584 0.010 0.000 1.068 98 A CA -0.552 51.482 52.037 -0.005 0.000 0.744 98 A CB 1.023 19.997 19.000 -0.043 0.000 1.239 98 A HN 0.289 nan 8.150 nan 0.000 0.435 99 F N 1.900 121.806 119.950 -0.074 0.000 2.563 99 F HA 0.421 5.004 4.527 0.093 0.000 0.363 99 F C 1.291 177.035 175.800 -0.092 0.000 1.123 99 F CA 1.864 59.813 58.000 -0.086 0.000 1.307 99 F CB 0.854 39.788 39.000 -0.110 0.000 1.115 99 F HN 1.165 nan 8.300 nan 0.000 0.592 100 G N 2.538 111.119 108.800 -0.365 0.000 2.245 100 G HA2 -0.206 3.810 3.960 0.093 0.000 0.116 100 G HA3 -0.206 3.810 3.960 0.093 0.000 0.116 100 G C 0.442 175.219 174.900 -0.206 0.000 1.054 100 G CA 0.048 45.048 45.100 -0.167 0.000 0.728 100 G HN 0.992 nan 8.290 nan 0.000 0.483 101 T N -2.747 111.644 114.554 -0.272 0.000 3.067 101 T HA 0.410 4.816 4.350 0.093 0.000 0.261 101 T C 2.301 176.905 174.700 -0.160 0.000 1.110 101 T CA 1.840 63.855 62.100 -0.141 0.000 1.113 101 T CB 0.377 69.219 68.868 -0.043 0.000 0.917 101 T HN 2.128 nan 8.240 nan 0.000 0.499 102 G N 0.932 109.601 108.800 -0.218 0.000 2.213 102 G HA2 -0.217 3.799 3.960 0.093 0.000 0.226 102 G HA3 -0.217 3.799 3.960 0.093 0.000 0.226 102 G C 0.075 174.745 174.900 -0.384 0.000 0.992 102 G CA -0.029 44.892 45.100 -0.297 0.000 0.632 102 G HN 0.674 nan 8.290 nan 0.000 0.511 103 H N 0.781 119.779 119.070 -0.121 0.000 2.553 103 H HA 0.542 5.156 4.556 0.096 0.000 0.222 103 H C 0.142 175.460 175.328 -0.016 0.000 1.779 103 H CA 0.131 56.132 56.048 -0.077 0.000 1.241 103 H CB -0.027 29.690 29.762 -0.076 0.000 1.647 103 H HN 0.429 nan 8.280 nan 0.000 0.523 104 H N 0.074 119.087 119.070 -0.095 0.000 3.029 104 H HA 0.040 4.651 4.556 0.092 0.000 0.358 104 H C 0.420 175.682 175.328 -0.110 0.000 1.129 104 H CA -0.432 55.564 56.048 -0.087 0.000 1.230 104 H CB 1.344 31.039 29.762 -0.112 0.000 1.827 104 H HN 0.399 nan 8.280 nan 0.000 0.530 105 E N 1.102 121.048 120.200 -0.423 0.000 2.108 105 E HA -0.225 4.181 4.350 0.093 0.000 0.203 105 E C 1.864 178.387 176.600 -0.128 0.000 1.022 105 E CA 3.037 59.305 56.400 -0.220 0.000 0.823 105 E CB 0.074 29.706 29.700 -0.113 0.000 0.744 105 E HN 0.777 nan 8.360 nan 0.000 0.456 106 T N -2.588 111.891 114.554 -0.125 0.000 2.857 106 T HA -0.064 4.342 4.350 0.093 0.000 0.266 106 T C 2.028 176.725 174.700 -0.004 0.000 1.048 106 T CA 1.435 63.489 62.100 -0.078 0.000 1.139 106 T CB -0.595 68.153 68.868 -0.201 0.000 0.874 106 T HN 0.032 nan 8.240 nan 0.000 0.455 107 T N 2.040 116.616 114.554 0.036 0.000 2.737 107 T HA -0.009 4.397 4.350 0.093 0.000 0.265 107 T C 2.166 176.838 174.700 -0.048 0.000 1.038 107 T CA 1.038 63.132 62.100 -0.009 0.000 1.144 107 T CB -0.246 68.606 68.868 -0.027 0.000 0.866 107 T HN 0.421 nan 8.240 nan 0.000 0.434 108 R N 0.642 121.110 120.500 -0.052 0.000 2.152 108 R HA 0.062 4.458 4.340 0.093 0.000 0.232 108 R C 2.367 178.662 176.300 -0.010 0.000 1.117 108 R CA 0.852 56.922 56.100 -0.049 0.000 0.981 108 R CB -0.539 29.727 30.300 -0.057 0.000 0.870 108 R HN 0.366 nan 8.270 nan 0.000 0.451 109 L N 0.055 121.279 121.223 0.001 0.000 2.109 109 L HA -0.078 4.318 4.340 0.093 0.000 0.207 109 L C 2.648 179.536 176.870 0.030 0.000 1.086 109 L CA 0.912 55.768 54.840 0.027 0.000 0.760 109 L CB -0.438 41.645 42.059 0.041 0.000 0.910 109 L HN 0.207 nan 8.230 nan 0.000 0.437 110 A N 0.222 123.048 122.820 0.010 0.000 1.877 110 A HA -0.176 4.200 4.320 0.093 0.000 0.216 110 A C 2.205 179.795 177.584 0.009 0.000 1.186 110 A CA 1.393 53.432 52.037 0.004 0.000 0.620 110 A CB -0.715 18.273 19.000 -0.020 0.000 0.822 110 A HN 0.347 nan 8.150 nan 0.000 0.443 111 L N -0.900 120.308 121.223 -0.025 0.000 2.042 111 L HA -0.224 4.171 4.340 0.093 0.000 0.210 111 L C 2.558 179.540 176.870 0.188 0.000 1.076 111 L CA 1.868 56.694 54.840 -0.022 0.000 0.749 111 L CB -0.433 41.538 42.059 -0.146 0.000 0.893 111 L HN 0.341 nan 8.230 nan 0.000 0.432 112 K N -0.012 120.468 120.400 0.133 0.000 2.103 112 K HA -0.058 4.318 4.320 0.093 0.000 0.204 112 K C 2.227 178.894 176.600 0.111 0.000 1.052 112 K CA 1.176 57.540 56.287 0.128 0.000 0.945 112 K CB -0.236 32.307 32.500 0.071 0.000 0.722 112 K HN 0.259 nan 8.250 nan 0.000 0.443 113 A N 1.154 124.041 122.820 0.111 0.000 1.969 113 A HA -0.081 4.295 4.320 0.093 0.000 0.218 113 A C 2.050 179.755 177.584 0.202 0.000 1.169 113 A CA 1.018 53.150 52.037 0.159 0.000 0.635 113 A CB -0.562 18.531 19.000 0.155 0.000 0.810 113 A HN 0.140 nan 8.150 nan 0.000 0.445 114 L N -0.622 120.700 121.223 0.165 0.000 2.042 114 L HA -0.249 4.147 4.340 0.093 0.000 0.210 114 L C 3.037 180.006 176.870 0.164 0.000 1.076 114 L CA 1.263 56.207 54.840 0.172 0.000 0.749 114 L CB -0.524 41.637 42.059 0.170 0.000 0.893 114 L HN 0.423 nan 8.230 nan 0.000 0.432 115 A N -0.241 122.671 122.820 0.153 0.000 2.019 115 A HA -0.167 4.209 4.320 0.093 0.000 0.219 115 A C 2.345 179.919 177.584 -0.016 0.000 1.164 115 A CA 1.361 53.427 52.037 0.048 0.000 0.644 115 A CB -0.399 18.591 19.000 -0.016 0.000 0.805 115 A HN 0.380 nan 8.150 nan 0.000 0.449 116 R N -2.082 118.387 120.500 -0.053 0.000 2.223 116 R HA 0.099 4.495 4.340 0.093 0.000 0.198 116 R C 1.247 177.324 176.300 -0.372 0.000 0.984 116 R CA 0.847 56.805 56.100 -0.238 0.000 1.018 116 R CB -0.003 30.077 30.300 -0.366 0.000 0.945 116 R HN 0.623 nan 8.270 nan 0.000 0.479 117 H N -0.709 118.374 119.070 0.021 0.000 2.927 117 H HA 0.159 4.771 4.556 0.093 0.000 0.255 117 H C 0.354 175.701 175.328 0.030 0.000 0.974 117 H CA -0.217 55.844 56.048 0.023 0.000 1.199 117 H CB 0.515 30.290 29.762 0.022 0.000 1.447 117 H HN 0.012 nan 8.280 nan 0.000 0.467 118 L N 3.405 124.719 121.223 0.151 0.000 2.418 118 L HA 0.124 4.520 4.340 0.093 0.000 0.274 118 L C 0.087 177.001 176.870 0.074 0.000 1.135 118 L CA -0.104 54.802 54.840 0.110 0.000 0.870 118 L CB 0.283 42.406 42.059 0.106 0.000 1.154 118 L HN -0.054 nan 8.230 nan 0.000 0.462 119 R N 5.550 126.090 120.500 0.067 0.000 2.404 119 R HA 0.377 4.773 4.340 0.093 0.000 0.291 119 R C -2.387 173.938 176.300 0.042 0.000 1.025 119 R CA -1.975 54.153 56.100 0.046 0.000 0.991 119 R CB 0.678 31.005 30.300 0.045 0.000 1.053 119 R HN 0.436 nan 8.270 nan 0.000 0.479 120 P HA -0.067 nan 4.420 nan 0.000 0.261 120 P C 0.717 178.034 177.300 0.028 0.000 1.183 120 P CA 1.133 64.249 63.100 0.027 0.000 0.761 120 P CB 0.443 32.153 31.700 0.018 0.000 0.785 121 G N 2.373 111.191 108.800 0.030 0.000 2.234 121 G HA2 -0.208 3.808 3.960 0.093 0.000 0.235 121 G HA3 -0.208 3.808 3.960 0.093 0.000 0.235 121 G C 0.043 174.965 174.900 0.037 0.000 0.997 121 G CA -0.325 44.792 45.100 0.028 0.000 0.623 121 G HN 0.496 nan 8.290 nan 0.000 0.514 122 D N 1.623 122.052 120.400 0.049 0.000 2.493 122 D HA 0.302 4.998 4.640 0.093 0.000 0.240 122 D C 0.802 177.151 176.300 0.081 0.000 1.142 122 D CA 0.529 54.568 54.000 0.065 0.000 0.872 122 D CB 0.561 41.406 40.800 0.075 0.000 1.173 122 D HN 0.349 nan 8.370 nan 0.000 0.467 123 K N 1.551 122.009 120.400 0.096 0.000 2.349 123 K HA 0.257 4.633 4.320 0.093 0.000 0.289 123 K C -0.628 176.159 176.600 0.312 0.000 1.064 123 K CA -0.377 56.010 56.287 0.167 0.000 0.947 123 K CB 0.833 33.382 32.500 0.082 0.000 1.007 123 K HN 0.141 nan 8.250 nan 0.000 0.478 124 V N 4.975 125.047 119.914 0.264 0.000 2.459 124 V HA 0.315 4.491 4.120 0.093 0.000 0.295 124 V C -0.663 175.420 176.094 -0.019 0.000 1.029 124 V CA -1.047 61.333 62.300 0.132 0.000 0.874 124 V CB 1.447 33.295 31.823 0.042 0.000 0.985 124 V HN 0.518 nan 8.190 nan 0.000 0.438 125 L N 3.868 124.901 121.223 -0.318 0.000 2.305 125 L HA 0.670 5.066 4.340 0.093 0.000 0.284 125 L C -0.596 176.080 176.870 -0.322 0.000 1.013 125 L CA 0.004 54.468 54.840 -0.627 0.000 0.819 125 L CB 1.518 42.795 42.059 -1.303 0.000 1.227 125 L HN 0.702 nan 8.230 nan 0.000 0.417 126 D N 4.743 125.010 120.400 -0.222 0.000 2.485 126 D HA 0.205 4.901 4.640 0.093 0.000 0.229 126 D C -0.964 175.269 176.300 -0.112 0.000 1.101 126 D CA -0.323 53.599 54.000 -0.130 0.000 0.906 126 D CB 0.542 41.305 40.800 -0.061 0.000 1.019 126 D HN 0.499 nan 8.370 nan 0.000 0.516 127 L N 3.654 124.802 121.223 -0.125 0.000 2.361 127 L HA 0.511 4.907 4.340 0.093 0.000 0.278 127 L C 0.991 177.830 176.870 -0.053 0.000 1.113 127 L CA 0.781 55.570 54.840 -0.085 0.000 0.849 127 L CB 0.583 42.599 42.059 -0.073 0.000 1.155 127 L HN 0.621 nan 8.230 nan 0.000 0.452 128 G N 2.550 111.328 108.800 -0.036 0.000 2.452 128 G HA2 -0.284 3.732 3.960 0.093 0.000 0.275 128 G HA3 -0.284 3.732 3.960 0.093 0.000 0.275 128 G C 0.600 175.488 174.900 -0.020 0.000 1.131 128 G CA 0.352 45.433 45.100 -0.033 0.000 1.031 128 G HN 0.895 nan 8.290 nan 0.000 0.511 129 T N -0.721 113.832 114.554 -0.001 0.000 2.995 129 T HA 0.338 4.744 4.350 0.093 0.000 0.269 129 T C 2.641 177.333 174.700 -0.013 0.000 1.091 129 T CA 2.525 64.638 62.100 0.022 0.000 1.128 129 T CB -0.546 68.395 68.868 0.122 0.000 0.891 129 T HN 2.340 nan 8.240 nan 0.000 0.492 130 G N 0.962 109.744 108.800 -0.031 0.000 2.672 130 G HA2 -0.424 3.592 3.960 0.093 0.000 0.332 130 G HA3 -0.424 3.592 3.960 0.093 0.000 0.332 130 G C 1.379 176.223 174.900 -0.094 0.000 1.213 130 G CA 1.774 46.858 45.100 -0.028 0.000 0.980 130 G HN 1.183 nan 8.290 nan 0.000 0.548 131 S N 1.059 116.715 115.700 -0.074 0.000 2.561 131 S HA 0.366 4.892 4.470 0.093 0.000 0.225 131 S C 2.355 176.856 174.600 -0.165 0.000 0.977 131 S CA 1.423 59.550 58.200 -0.121 0.000 0.926 131 S CB 0.139 63.282 63.200 -0.095 0.000 0.769 131 S HN 2.807 nan 8.310 nan 0.000 0.533 132 G N 0.223 108.944 108.800 -0.132 0.000 2.195 132 G HA2 -0.334 3.682 3.960 0.093 0.000 0.246 132 G HA3 -0.334 3.682 3.960 0.093 0.000 0.246 132 G C 0.805 175.726 174.900 0.035 0.000 0.984 132 G CA 0.365 45.442 45.100 -0.038 0.000 0.633 132 G HN 0.873 nan 8.290 nan 0.000 0.525 133 V N 1.162 121.047 119.914 -0.048 0.000 2.324 133 V HA -0.157 4.019 4.120 0.093 0.000 0.250 133 V C 2.710 178.729 176.094 -0.125 0.000 1.060 133 V CA 2.913 65.154 62.300 -0.099 0.000 1.042 133 V CB -0.295 31.446 31.823 -0.138 0.000 0.650 133 V HN 0.536 nan 8.190 nan 0.000 0.450 134 L N -0.169 120.999 121.223 -0.091 0.000 2.044 134 L HA -0.050 4.346 4.340 0.093 0.000 0.205 134 L C 2.845 179.673 176.870 -0.071 0.000 1.075 134 L CA 1.615 56.390 54.840 -0.109 0.000 0.747 134 L CB -1.074 40.943 42.059 -0.071 0.000 0.903 134 L HN 0.420 nan 8.230 nan 0.000 0.435 135 A N 0.434 123.253 122.820 -0.001 0.000 1.940 135 A HA -0.200 4.176 4.320 0.093 0.000 0.219 135 A C 2.201 179.781 177.584 -0.007 0.000 1.176 135 A CA 1.589 53.626 52.037 0.000 0.000 0.631 135 A CB -0.677 18.349 19.000 0.042 0.000 0.814 135 A HN 0.371 nan 8.150 nan 0.000 0.446 136 I N -0.440 120.142 120.570 0.021 0.000 2.202 136 I HA -0.264 3.962 4.170 0.093 0.000 0.242 136 I C 2.985 179.074 176.117 -0.047 0.000 1.091 136 I CA 1.048 62.350 61.300 0.003 0.000 1.368 136 I CB -0.408 37.596 38.000 0.006 0.000 1.058 136 I HN 0.353 nan 8.210 nan 0.000 0.410 137 A N 0.794 123.518 122.820 -0.160 0.000 1.940 137 A HA -0.185 4.191 4.320 0.093 0.000 0.219 137 A C 2.524 180.104 177.584 -0.007 0.000 1.176 137 A CA 1.934 53.800 52.037 -0.285 0.000 0.631 137 A CB -0.789 17.767 19.000 -0.739 0.000 0.814 137 A HN 0.451 nan 8.150 nan 0.000 0.446 138 A N -0.474 122.340 122.820 -0.010 0.000 1.930 138 A HA -0.124 4.251 4.320 0.093 0.000 0.217 138 A C 1.920 179.536 177.584 0.053 0.000 1.175 138 A CA 1.530 53.593 52.037 0.043 0.000 0.627 138 A CB -0.391 18.616 19.000 0.012 0.000 0.815 138 A HN 0.478 nan 8.150 nan 0.000 0.443 139 E N 0.237 120.455 120.200 0.029 0.000 2.153 139 E HA -0.149 4.257 4.350 0.093 0.000 0.194 139 E C 1.686 178.320 176.600 0.057 0.000 0.988 139 E CA 0.819 57.237 56.400 0.029 0.000 0.811 139 E CB -0.204 29.501 29.700 0.009 0.000 0.746 139 E HN 0.448 nan 8.360 nan 0.000 0.466 140 K N 0.425 120.881 120.400 0.094 0.000 2.211 140 K HA -0.007 4.369 4.320 0.093 0.000 0.203 140 K C 1.970 178.639 176.600 0.115 0.000 1.050 140 K CA 0.426 56.788 56.287 0.124 0.000 0.945 140 K CB -0.040 32.598 32.500 0.230 0.000 0.732 140 K HN 0.208 nan 8.250 nan 0.000 0.451 141 L N 0.014 121.316 121.223 0.131 0.000 2.611 141 L HA 0.092 4.488 4.340 0.093 0.000 0.229 141 L C 0.884 177.788 176.870 0.058 0.000 1.137 141 L CA 0.279 55.175 54.840 0.093 0.000 0.901 141 L CB -0.105 42.036 42.059 0.137 0.000 1.098 141 L HN 0.351 nan 8.230 nan 0.000 0.456 142 G N -0.219 108.612 108.800 0.052 0.000 2.157 142 G HA2 -0.224 3.792 3.960 0.093 0.000 0.248 142 G HA3 -0.224 3.792 3.960 0.093 0.000 0.248 142 G C 0.539 175.463 174.900 0.040 0.000 0.979 142 G CA -0.108 45.015 45.100 0.038 0.000 0.650 142 G HN 0.508 nan 8.290 nan 0.000 0.529 143 G N -0.492 108.337 108.800 0.048 0.000 2.537 143 G HA2 0.574 4.590 3.960 0.093 0.000 0.273 143 G HA3 0.574 4.590 3.960 0.093 0.000 0.273 143 G C -0.203 174.718 174.900 0.035 0.000 1.189 143 G CA -0.538 44.591 45.100 0.048 0.000 0.881 143 G HN 0.382 nan 8.290 nan 0.000 0.535 144 K N 0.261 120.686 120.400 0.042 0.000 2.339 144 K HA 0.597 4.973 4.320 0.093 0.000 0.264 144 K C -0.279 176.345 176.600 0.040 0.000 0.986 144 K CA -0.311 55.993 56.287 0.028 0.000 0.866 144 K CB 2.023 34.545 32.500 0.037 0.000 1.103 144 K HN 0.560 nan 8.250 nan 0.000 0.441 145 A N 2.856 125.667 122.820 -0.015 0.000 2.356 145 A HA 0.743 5.119 4.320 0.093 0.000 0.323 145 A C -1.612 175.900 177.584 -0.120 0.000 1.119 145 A CA -0.737 51.276 52.037 -0.040 0.000 0.790 145 A CB 1.046 20.002 19.000 -0.073 0.000 1.273 145 A HN 0.588 nan 8.150 nan 0.000 0.452 146 L N 1.322 122.475 121.223 -0.118 0.000 2.376 146 L HA 0.763 5.158 4.340 0.093 0.000 0.275 146 L C 0.084 176.835 176.870 -0.200 0.000 0.987 146 L CA 0.011 54.731 54.840 -0.199 0.000 0.828 146 L CB 1.741 43.755 42.059 -0.074 0.000 1.249 146 L HN 0.813 nan 8.230 nan 0.000 0.409 147 G N 4.654 113.348 108.800 -0.177 0.000 2.368 147 G HA2 0.603 4.619 3.960 0.093 0.000 0.320 147 G HA3 0.603 4.619 3.960 0.093 0.000 0.320 147 G C -0.965 174.001 174.900 0.110 0.000 1.158 147 G CA -0.268 44.877 45.100 0.075 0.000 0.912 147 G HN 0.866 nan 8.290 nan 0.000 0.456 148 V N -0.368 119.558 119.914 0.019 0.000 2.919 148 V HA 0.844 5.020 4.120 0.093 0.000 0.316 148 V C -0.944 175.155 176.094 0.009 0.000 1.077 148 V CA -1.189 61.116 62.300 0.010 0.000 0.977 148 V CB 2.407 34.210 31.823 -0.034 0.000 1.039 148 V HN 0.616 nan 8.190 nan 0.000 0.441 149 D N 0.802 121.204 120.400 0.002 0.000 2.927 149 D HA 0.374 5.070 4.640 0.093 0.000 0.219 149 D C 0.595 176.889 176.300 -0.009 0.000 1.248 149 D CA -0.357 53.637 54.000 -0.010 0.000 0.861 149 D CB 2.418 43.205 40.800 -0.022 0.000 1.677 149 D HN 0.724 nan 8.370 nan 0.000 0.511 150 I N -0.734 119.830 120.570 -0.009 0.000 3.176 150 I HA 0.106 4.332 4.170 0.093 0.000 0.275 150 I C 0.550 176.661 176.117 -0.009 0.000 1.298 150 I CA 0.337 61.634 61.300 -0.005 0.000 1.445 150 I CB -0.060 37.938 38.000 -0.003 0.000 1.075 150 I HN 0.026 nan 8.210 nan 0.000 0.482 151 D N 2.439 122.830 120.400 -0.015 0.000 2.373 151 D HA 0.255 4.951 4.640 0.093 0.000 0.227 151 D C -1.729 174.557 176.300 -0.024 0.000 1.091 151 D CA -2.738 51.250 54.000 -0.019 0.000 0.840 151 D CB 1.632 42.419 40.800 -0.022 0.000 1.060 151 D HN -0.086 nan 8.370 nan 0.000 0.502 152 P HA -0.073 nan 4.420 nan 0.000 0.226 152 P C 1.408 178.687 177.300 -0.034 0.000 1.153 152 P CA 0.690 63.777 63.100 -0.022 0.000 0.777 152 P CB 0.113 31.804 31.700 -0.014 0.000 0.794 153 M N -0.803 118.776 119.600 -0.035 0.000 2.419 153 M HA -0.029 4.507 4.480 0.093 0.000 0.264 153 M C 1.869 178.134 176.300 -0.058 0.000 1.082 153 M CA 1.138 56.414 55.300 -0.041 0.000 1.119 153 M CB -1.296 31.284 32.600 -0.033 0.000 1.398 153 M HN -0.045 nan 8.290 nan 0.000 0.453 154 V N -2.535 117.338 119.914 -0.067 0.000 3.217 154 V HA -0.069 4.107 4.120 0.093 0.000 0.264 154 V C 1.981 177.976 176.094 -0.164 0.000 1.135 154 V CA 0.789 63.030 62.300 -0.099 0.000 1.142 154 V CB -0.941 30.831 31.823 -0.085 0.000 0.754 154 V HN 0.339 nan 8.190 nan 0.000 0.484 155 L N 0.174 121.312 121.223 -0.142 0.000 2.027 155 L HA 0.021 4.417 4.340 0.093 0.000 0.206 155 L C 0.199 176.947 176.870 -0.204 0.000 1.074 155 L CA 1.688 56.415 54.840 -0.188 0.000 0.745 155 L CB -1.815 40.193 42.059 -0.084 0.000 0.898 155 L HN 0.360 nan 8.230 nan 0.000 0.433 156 P HA -0.134 nan 4.420 nan 0.000 0.221 156 P C 1.422 178.647 177.300 -0.126 0.000 1.150 156 P CA 1.063 64.105 63.100 -0.097 0.000 0.800 156 P CB 0.049 31.715 31.700 -0.057 0.000 0.787 157 Q N -0.430 119.282 119.800 -0.146 0.000 2.079 157 Q HA -0.094 4.302 4.340 0.093 0.000 0.200 157 Q C 2.255 178.125 176.000 -0.217 0.000 0.974 157 Q CA 1.602 57.318 55.803 -0.145 0.000 0.840 157 Q CB -0.736 27.930 28.738 -0.120 0.000 0.898 157 Q HN 0.172 nan 8.270 nan 0.000 0.430 158 A N 1.270 123.860 122.820 -0.382 0.000 1.902 158 A HA -0.214 4.162 4.320 0.093 0.000 0.217 158 A C 1.971 179.221 177.584 -0.555 0.000 1.181 158 A CA 1.294 52.925 52.037 -0.677 0.000 0.623 158 A CB -0.331 17.886 19.000 -1.306 0.000 0.818 158 A HN 0.196 nan 8.150 nan 0.000 0.443 159 E N -0.025 119.943 120.200 -0.387 0.000 2.038 159 E HA -0.174 4.232 4.350 0.093 0.000 0.195 159 E C 2.410 179.008 176.600 -0.004 0.000 1.000 159 E CA 1.378 57.756 56.400 -0.036 0.000 0.803 159 E CB -0.687 29.018 29.700 0.009 0.000 0.750 159 E HN 0.556 nan 8.360 nan 0.000 0.448 160 A N 1.962 124.753 122.820 -0.049 0.000 1.902 160 A HA -0.205 4.171 4.320 0.093 0.000 0.217 160 A C 1.949 179.522 177.584 -0.018 0.000 1.181 160 A CA 1.588 53.611 52.037 -0.023 0.000 0.623 160 A CB -0.509 18.473 19.000 -0.030 0.000 0.818 160 A HN 0.165 nan 8.150 nan 0.000 0.443 161 N N 0.471 119.141 118.700 -0.048 0.000 2.166 161 N HA -0.118 4.678 4.740 0.093 0.000 0.186 161 N C 1.889 177.408 175.510 0.017 0.000 1.019 161 N CA 1.488 54.519 53.050 -0.032 0.000 0.856 161 N CB -0.567 37.881 38.487 -0.065 0.000 0.993 161 N HN 0.477 nan 8.380 nan 0.000 0.426 162 A N 0.987 123.850 122.820 0.072 0.000 1.940 162 A HA -0.170 4.206 4.320 0.093 0.000 0.219 162 A C 2.265 179.896 177.584 0.078 0.000 1.176 162 A CA 1.601 53.719 52.037 0.135 0.000 0.631 162 A CB -0.356 18.822 19.000 0.297 0.000 0.814 162 A HN 0.202 nan 8.150 nan 0.000 0.446 163 K N -0.395 120.041 120.400 0.060 0.000 2.031 163 K HA -0.010 4.366 4.320 0.093 0.000 0.205 163 K C 2.184 178.803 176.600 0.031 0.000 1.049 163 K CA 1.214 57.527 56.287 0.044 0.000 0.939 163 K CB -0.169 32.353 32.500 0.037 0.000 0.717 163 K HN 0.420 nan 8.250 nan 0.000 0.438 164 R N 0.196 120.710 120.500 0.023 0.000 2.152 164 R HA -0.017 4.378 4.340 0.093 0.000 0.232 164 R C 1.271 177.581 176.300 0.017 0.000 1.117 164 R CA 1.211 57.321 56.100 0.016 0.000 0.981 164 R CB -0.132 30.171 30.300 0.004 0.000 0.870 164 R HN 0.259 nan 8.270 nan 0.000 0.451 165 N N -0.493 118.219 118.700 0.020 0.000 2.280 165 N HA 0.017 4.813 4.740 0.093 0.000 0.192 165 N C 0.512 176.039 175.510 0.029 0.000 1.109 165 N CA 0.823 53.885 53.050 0.021 0.000 0.855 165 N CB 1.325 39.822 38.487 0.017 0.000 0.974 165 N HN 0.329 nan 8.380 nan 0.000 0.482 166 G N 1.255 110.073 108.800 0.031 0.000 2.198 166 G HA2 -0.245 3.771 3.960 0.093 0.000 0.257 166 G HA3 -0.245 3.771 3.960 0.093 0.000 0.257 166 G C 0.059 174.977 174.900 0.030 0.000 1.042 166 G CA 0.739 45.857 45.100 0.030 0.000 0.791 166 G HN 0.322 nan 8.290 nan 0.000 0.502 167 V N -4.924 115.010 119.914 0.034 0.000 3.160 167 V HA 0.964 5.140 4.120 0.093 0.000 0.310 167 V C -0.119 175.990 176.094 0.025 0.000 1.181 167 V CA -1.763 60.553 62.300 0.027 0.000 1.047 167 V CB 2.269 34.108 31.823 0.027 0.000 1.068 167 V HN 0.139 nan 8.190 nan 0.000 0.441 168 R N 1.642 122.141 120.500 -0.003 0.000 2.687 168 R HA 0.460 4.856 4.340 0.093 0.000 0.264 168 R C -2.911 173.313 176.300 -0.126 0.000 1.715 168 R CA -1.314 54.766 56.100 -0.034 0.000 1.633 168 R CB 1.097 31.390 30.300 -0.013 0.000 1.353 168 R HN 0.678 nan 8.270 nan 0.000 0.653 169 P HA 0.119 nan 4.420 nan 0.000 0.270 169 P C -0.047 176.908 177.300 -0.575 0.000 1.223 169 P CA -0.380 62.451 63.100 -0.447 0.000 0.785 169 P CB 0.830 32.072 31.700 -0.765 0.000 0.923 170 R N 1.333 121.554 120.500 -0.464 0.000 2.594 170 R HA 0.352 4.748 4.340 0.093 0.000 0.272 170 R C -0.860 175.040 176.300 -0.666 0.000 1.074 170 R CA 0.057 55.919 56.100 -0.396 0.000 1.105 170 R CB 0.002 30.115 30.300 -0.312 0.000 1.008 170 R HN 0.346 nan 8.270 nan 0.000 0.472 171 F N 5.339 125.225 119.950 -0.107 0.000 2.507 171 F HA 0.400 4.984 4.527 0.094 0.000 0.325 171 F C -0.567 175.155 175.800 -0.131 0.000 1.116 171 F CA -0.998 56.937 58.000 -0.108 0.000 0.930 171 F CB 1.621 40.579 39.000 -0.070 0.000 1.146 171 F HN 0.328 nan 8.300 nan 0.000 0.447 172 L N -0.603 120.647 121.223 0.044 0.000 2.409 172 L HA 0.638 5.034 4.340 0.093 0.000 0.255 172 L C -0.811 176.066 176.870 0.010 0.000 1.027 172 L CA -1.152 53.686 54.840 -0.004 0.000 0.834 172 L CB 1.516 43.512 42.059 -0.105 0.000 1.426 172 L HN 0.506 nan 8.230 nan 0.000 0.411 173 E N -0.088 120.118 120.200 0.010 0.000 2.313 173 E HA 0.590 4.996 4.350 0.093 0.000 0.276 173 E C 0.039 176.646 176.600 0.012 0.000 1.031 173 E CA 0.495 56.900 56.400 0.010 0.000 0.857 173 E CB 0.723 30.430 29.700 0.011 0.000 1.040 173 E HN 1.053 nan 8.360 nan 0.000 0.408 174 G N 2.033 110.839 108.800 0.010 0.000 2.302 174 G HA2 -0.007 4.009 3.960 0.093 0.000 0.276 174 G HA3 -0.007 4.009 3.960 0.093 0.000 0.276 174 G C -0.844 174.063 174.900 0.012 0.000 1.316 174 G CA -0.159 44.952 45.100 0.017 0.000 0.988 174 G HN 0.608 nan 8.290 nan 0.000 0.479 175 S N -2.136 113.576 115.700 0.021 0.000 2.998 175 S HA 0.639 5.165 4.470 0.093 0.000 0.307 175 S C 1.451 176.071 174.600 0.033 0.000 1.063 175 S CA 0.312 58.522 58.200 0.017 0.000 0.895 175 S CB 0.996 64.203 63.200 0.012 0.000 1.362 175 S HN 1.279 nan 8.310 nan 0.000 0.657 176 L N 2.374 123.623 121.223 0.044 0.000 2.064 176 L HA -0.106 4.290 4.340 0.093 0.000 0.216 176 L C 2.358 179.284 176.870 0.094 0.000 1.077 176 L CA 2.225 57.109 54.840 0.073 0.000 0.766 176 L CB -0.809 41.308 42.059 0.095 0.000 0.890 176 L HN 0.808 nan 8.230 nan 0.000 0.435 177 E N -1.283 118.962 120.200 0.075 0.000 2.077 177 E HA -0.241 4.165 4.350 0.093 0.000 0.193 177 E C 2.087 178.754 176.600 0.112 0.000 0.989 177 E CA 1.090 57.540 56.400 0.083 0.000 0.800 177 E CB -0.092 29.642 29.700 0.056 0.000 0.746 177 E HN 0.584 nan 8.360 nan 0.000 0.452 178 A N 0.824 123.708 122.820 0.106 0.000 1.969 178 A HA -0.026 4.350 4.320 0.093 0.000 0.218 178 A C 2.258 179.975 177.584 0.222 0.000 1.169 178 A CA 1.473 53.593 52.037 0.139 0.000 0.635 178 A CB -0.400 18.654 19.000 0.089 0.000 0.810 178 A HN 0.360 nan 8.150 nan 0.000 0.445 179 A N -0.846 122.091 122.820 0.196 0.000 2.066 179 A HA 0.152 4.528 4.320 0.093 0.000 0.218 179 A C 1.889 179.763 177.584 0.483 0.000 1.157 179 A CA 1.130 53.350 52.037 0.304 0.000 0.670 179 A CB -0.444 18.630 19.000 0.123 0.000 0.804 179 A HN 0.370 nan 8.150 nan 0.000 0.453 180 L N 0.200 121.620 121.223 0.328 0.000 2.021 180 L HA -0.159 4.237 4.340 0.093 0.000 0.215 180 L C -0.593 176.391 176.870 0.189 0.000 1.074 180 L CA 2.576 57.574 54.840 0.263 0.000 0.760 180 L CB -1.213 40.939 42.059 0.155 0.000 0.889 180 L HN 0.266 nan 8.230 nan 0.000 0.433 181 P HA -0.083 nan 4.420 nan 0.000 0.233 181 P C 1.092 178.234 177.300 -0.264 0.000 1.167 181 P CA 1.098 64.154 63.100 -0.073 0.000 0.770 181 P CB -0.035 31.582 31.700 -0.138 0.000 0.837 182 F N -0.924 119.048 119.950 0.036 0.000 2.749 182 F HA 0.313 4.897 4.527 0.094 0.000 0.300 182 F C 1.874 177.503 175.800 -0.285 0.000 1.103 182 F CA -0.036 57.957 58.000 -0.012 0.000 1.342 182 F CB -0.444 38.644 39.000 0.147 0.000 1.098 182 F HN -0.124 nan 8.300 nan 0.000 0.586 183 G N 0.221 108.865 108.800 -0.261 0.000 2.606 183 G HA2 0.440 4.456 3.960 0.093 0.000 0.262 183 G HA3 0.440 4.456 3.960 0.093 0.000 0.262 183 G C -2.278 172.366 174.900 -0.427 0.000 1.394 183 G CA -0.945 43.632 45.100 -0.872 0.000 1.044 183 G HN -0.146 nan 8.290 nan 0.000 0.553 184 P HA 0.414 nan 4.420 nan 0.000 0.276 184 P C -1.335 175.647 177.300 -0.531 0.000 1.261 184 P CA -0.246 62.664 63.100 -0.317 0.000 0.800 184 P CB 0.931 32.584 31.700 -0.079 0.000 1.066 185 F N -0.666 119.312 119.950 0.048 0.000 2.507 185 F HA 0.258 4.841 4.527 0.094 0.000 0.327 185 F C 1.644 177.466 175.800 0.037 0.000 1.068 185 F CA -0.336 57.689 58.000 0.041 0.000 0.965 185 F CB 0.986 40.011 39.000 0.040 0.000 1.192 185 F HN 0.205 nan 8.300 nan 0.000 0.476 186 D N 0.779 121.300 120.400 0.202 0.000 2.249 186 D HA 0.056 4.752 4.640 0.093 0.000 0.205 186 D C -0.179 176.203 176.300 0.136 0.000 0.962 186 D CA 1.170 55.249 54.000 0.132 0.000 0.860 186 D CB 0.675 41.532 40.800 0.096 0.000 0.955 186 D HN 0.123 nan 8.370 nan 0.000 0.505 187 L N 0.885 122.203 121.223 0.159 0.000 2.505 187 L HA 0.354 4.750 4.340 0.093 0.000 0.266 187 L C -1.924 174.959 176.870 0.022 0.000 0.954 187 L CA -0.923 53.966 54.840 0.082 0.000 0.852 187 L CB 2.210 44.311 42.059 0.070 0.000 1.282 187 L HN -0.227 nan 8.230 nan 0.000 0.403 188 L N 5.824 127.017 121.223 -0.051 0.000 2.313 188 L HA 0.826 5.222 4.340 0.093 0.000 0.283 188 L C -1.532 175.229 176.870 -0.182 0.000 1.013 188 L CA -0.366 54.374 54.840 -0.166 0.000 0.816 188 L CB 1.787 43.711 42.059 -0.224 0.000 1.236 188 L HN 0.478 nan 8.230 nan 0.000 0.419 189 V N 5.333 125.146 119.914 -0.167 0.000 2.495 189 V HA 0.951 5.127 4.120 0.093 0.000 0.298 189 V C -0.637 175.378 176.094 -0.130 0.000 1.031 189 V CA 0.192 62.411 62.300 -0.135 0.000 0.871 189 V CB 1.576 33.351 31.823 -0.080 0.000 0.988 189 V HN 1.113 nan 8.190 nan 0.000 0.432 190 A N 5.013 127.774 122.820 -0.097 0.000 2.499 190 A HA 0.565 4.941 4.320 0.093 0.000 0.280 190 A C -0.812 176.813 177.584 0.069 0.000 1.135 190 A CA -0.557 51.461 52.037 -0.030 0.000 0.744 190 A CB 0.891 19.870 19.000 -0.034 0.000 1.213 190 A HN 0.764 nan 8.150 nan 0.000 0.434 191 N N 3.444 122.151 118.700 0.012 0.000 2.767 191 N HA 0.551 5.347 4.740 0.093 0.000 0.238 191 N C -0.222 175.262 175.510 -0.043 0.000 1.083 191 N CA -0.005 53.052 53.050 0.011 0.000 0.964 191 N CB -0.217 38.260 38.487 -0.016 0.000 1.252 191 N HN 0.643 nan 8.380 nan 0.000 0.512 192 L N 1.763 122.957 121.223 -0.049 0.000 2.825 192 L HA 0.618 5.014 4.340 0.093 0.000 0.222 192 L C -0.675 176.169 176.870 -0.045 0.000 1.823 192 L CA -0.893 53.837 54.840 -0.184 0.000 2.706 192 L CB 0.045 41.820 42.059 -0.473 0.000 2.541 192 L HN 0.303 nan 8.230 nan 0.000 0.690 193 Y N -2.828 117.299 120.300 -0.289 0.000 2.625 193 Y HA 0.731 5.338 4.550 0.094 0.000 0.338 193 Y C 0.580 176.474 175.900 -0.011 0.000 1.123 193 Y CA -0.764 57.302 58.100 -0.058 0.000 1.046 193 Y CB 1.138 39.579 38.460 -0.033 0.000 1.299 193 Y HN 0.326 nan 8.280 nan 0.000 0.464 194 A N 0.876 123.856 122.820 0.266 0.000 1.892 194 A HA -0.202 4.174 4.320 0.093 0.000 0.218 194 A C 1.606 179.243 177.584 0.088 0.000 1.188 194 A CA 2.375 54.549 52.037 0.229 0.000 0.631 194 A CB -0.849 18.274 19.000 0.205 0.000 0.822 194 A HN 0.939 nan 8.150 nan 0.000 0.447 195 E N -0.808 119.454 120.200 0.103 0.000 2.153 195 E HA -0.142 4.264 4.350 0.093 0.000 0.194 195 E C 1.818 178.308 176.600 -0.183 0.000 0.988 195 E CA 1.069 57.492 56.400 0.039 0.000 0.811 195 E CB -0.239 29.578 29.700 0.195 0.000 0.746 195 E HN 0.524 nan 8.360 nan 0.000 0.466 196 L N 0.055 120.907 121.223 -0.619 0.000 2.131 196 L HA -0.065 4.330 4.340 0.093 0.000 0.206 196 L C 1.838 178.465 176.870 -0.403 0.000 1.087 196 L CA 1.760 56.179 54.840 -0.701 0.000 0.767 196 L CB -0.426 40.854 42.059 -1.298 0.000 0.917 196 L HN 0.188 nan 8.230 nan 0.000 0.441 197 H N -0.115 118.802 119.070 -0.255 0.000 2.321 197 H HA -0.036 4.576 4.556 0.093 0.000 0.300 197 H C 2.160 177.366 175.328 -0.203 0.000 1.087 197 H CA 1.439 57.422 56.048 -0.108 0.000 1.319 197 H CB -0.566 29.202 29.762 0.010 0.000 1.379 197 H HN 0.465 nan 8.280 nan 0.000 0.501 198 A N 1.168 123.982 122.820 -0.010 0.000 1.948 198 A HA -0.151 4.225 4.320 0.093 0.000 0.220 198 A C 2.663 180.174 177.584 -0.121 0.000 1.177 198 A CA 2.041 54.042 52.037 -0.060 0.000 0.636 198 A CB -0.773 18.214 19.000 -0.023 0.000 0.815 198 A HN 0.459 nan 8.150 nan 0.000 0.449 199 A N -1.853 120.877 122.820 -0.151 0.000 2.016 199 A HA 0.264 4.640 4.320 0.093 0.000 0.217 199 A C 1.731 179.179 177.584 -0.226 0.000 1.162 199 A CA 1.253 53.198 52.037 -0.154 0.000 0.662 199 A CB -0.187 18.733 19.000 -0.134 0.000 0.812 199 A HN 0.393 nan 8.150 nan 0.000 0.450 200 L N -1.392 119.602 121.223 -0.381 0.000 2.616 200 L HA 0.338 4.734 4.340 0.093 0.000 0.229 200 L C 2.465 178.824 176.870 -0.852 0.000 1.110 200 L CA 0.841 55.313 54.840 -0.614 0.000 0.884 200 L CB -0.336 41.242 42.059 -0.802 0.000 1.115 200 L HN 0.321 nan 8.230 nan 0.000 0.481 201 A N 1.067 123.546 122.820 -0.569 0.000 1.903 201 A HA -0.161 4.215 4.320 0.093 0.000 0.219 201 A C -0.233 177.311 177.584 -0.067 0.000 1.191 201 A CA 2.126 53.974 52.037 -0.316 0.000 0.638 201 A CB -1.799 17.108 19.000 -0.155 0.000 0.823 201 A HN 0.335 nan 8.150 nan 0.000 0.451 202 P HA -0.108 nan 4.420 nan 0.000 0.220 202 P C 1.260 178.581 177.300 0.035 0.000 1.148 202 P CA 0.913 64.023 63.100 0.017 0.000 0.803 202 P CB -0.047 31.642 31.700 -0.020 0.000 0.782 203 R N -1.430 119.048 120.500 -0.038 0.000 2.161 203 R HA 0.050 4.446 4.340 0.093 0.000 0.213 203 R C 2.378 178.782 176.300 0.174 0.000 1.055 203 R CA 0.854 56.968 56.100 0.023 0.000 0.996 203 R CB -1.458 28.818 30.300 -0.040 0.000 0.901 203 R HN 0.421 nan 8.270 nan 0.000 0.456 204 Y N 0.419 120.783 120.300 0.107 0.000 2.224 204 Y HA -0.184 4.422 4.550 0.093 0.000 0.289 204 Y C 2.659 178.745 175.900 0.310 0.000 1.146 204 Y CA 0.763 58.957 58.100 0.155 0.000 1.182 204 Y CB -0.070 38.422 38.460 0.053 0.000 0.983 204 Y HN 0.049 nan 8.280 nan 0.000 0.524 205 R N 1.069 121.861 120.500 0.486 0.000 2.075 205 R HA -0.176 4.220 4.340 0.093 0.000 0.232 205 R C 1.821 178.189 176.300 0.114 0.000 1.126 205 R CA 1.565 57.788 56.100 0.204 0.000 0.963 205 R CB -0.197 30.101 30.300 -0.003 0.000 0.858 205 R HN 0.396 nan 8.270 nan 0.000 0.435 206 E N -0.340 119.934 120.200 0.122 0.000 2.171 206 E HA -0.209 4.197 4.350 0.093 0.000 0.197 206 E C 1.512 178.195 176.600 0.138 0.000 0.997 206 E CA 1.362 57.823 56.400 0.101 0.000 0.810 206 E CB -0.033 29.723 29.700 0.094 0.000 0.738 206 E HN 0.466 nan 8.360 nan 0.000 0.467 207 A N 0.041 122.985 122.820 0.207 0.000 2.238 207 A HA 0.163 4.539 4.320 0.093 0.000 0.210 207 A C 0.756 178.525 177.584 0.308 0.000 1.179 207 A CA 0.067 52.273 52.037 0.281 0.000 0.827 207 A CB 0.325 19.506 19.000 0.301 0.000 0.856 207 A HN 0.033 nan 8.150 nan 0.000 0.488 208 L N 0.860 122.212 121.223 0.215 0.000 2.346 208 L HA 0.443 4.838 4.340 0.093 0.000 0.276 208 L C 0.021 176.950 176.870 0.098 0.000 1.006 208 L CA -1.203 53.749 54.840 0.187 0.000 0.817 208 L CB 2.153 44.332 42.059 0.200 0.000 1.272 208 L HN 0.181 nan 8.230 nan 0.000 0.421 209 V N 0.950 120.910 119.914 0.077 0.000 3.051 209 V HA 0.354 4.530 4.120 0.093 0.000 0.306 209 V C -2.324 173.782 176.094 0.020 0.000 1.083 209 V CA -1.847 60.472 62.300 0.032 0.000 1.104 209 V CB -0.104 31.730 31.823 0.017 0.000 1.027 209 V HN 0.559 nan 8.190 nan 0.000 0.483 210 P HA 0.316 nan 4.420 nan 0.000 0.264 210 P C 0.913 178.219 177.300 0.009 0.000 1.193 210 P CA 1.719 64.812 63.100 -0.011 0.000 0.763 210 P CB 0.618 32.308 31.700 -0.015 0.000 0.810 211 G N 1.905 110.715 108.800 0.016 0.000 2.238 211 G HA2 -0.136 3.880 3.960 0.093 0.000 0.217 211 G HA3 -0.136 3.880 3.960 0.093 0.000 0.217 211 G C 0.609 175.542 174.900 0.056 0.000 0.996 211 G CA -0.217 44.904 45.100 0.034 0.000 0.632 211 G HN 0.866 nan 8.290 nan 0.000 0.503 212 G N -0.373 108.465 108.800 0.064 0.000 2.616 212 G HA2 0.593 4.609 3.960 0.093 0.000 0.268 212 G HA3 0.593 4.609 3.960 0.093 0.000 0.268 212 G C -0.225 174.744 174.900 0.115 0.000 1.213 212 G CA -0.271 44.884 45.100 0.092 0.000 0.926 212 G HN 0.416 nan 8.290 nan 0.000 0.523 213 R N -1.168 119.391 120.500 0.098 0.000 2.670 213 R HA 0.684 5.080 4.340 0.093 0.000 0.289 213 R C -0.337 175.975 176.300 0.020 0.000 0.965 213 R CA -0.415 55.715 56.100 0.050 0.000 0.899 213 R CB 1.931 32.201 30.300 -0.051 0.000 1.173 213 R HN 0.724 nan 8.270 nan 0.000 0.456 214 A N 3.560 126.376 122.820 -0.007 0.000 2.330 214 A HA 0.623 4.999 4.320 0.093 0.000 0.313 214 A C -1.089 176.393 177.584 -0.170 0.000 1.124 214 A CA -0.688 51.269 52.037 -0.133 0.000 0.774 214 A CB 0.578 19.412 19.000 -0.277 0.000 1.198 214 A HN 0.564 nan 8.150 nan 0.000 0.465 215 L N 4.115 125.216 121.223 -0.202 0.000 2.324 215 L HA 0.441 4.837 4.340 0.093 0.000 0.274 215 L C -0.943 175.827 176.870 -0.166 0.000 1.012 215 L CA -0.202 54.535 54.840 -0.172 0.000 0.859 215 L CB 0.677 42.658 42.059 -0.130 0.000 1.224 215 L HN 0.557 nan 8.230 nan 0.000 0.429 216 L N 2.540 123.653 121.223 -0.183 0.000 2.309 216 L HA 0.759 5.155 4.340 0.093 0.000 0.282 216 L C 0.213 177.003 176.870 -0.133 0.000 1.036 216 L CA -0.106 54.553 54.840 -0.301 0.000 0.806 216 L CB 1.876 43.506 42.059 -0.715 0.000 1.220 216 L HN 0.523 nan 8.230 nan 0.000 0.429 217 T N 0.267 114.844 114.554 0.039 0.000 2.618 217 T HA 0.600 5.006 4.350 0.093 0.000 0.293 217 T C 0.436 175.289 174.700 0.254 0.000 1.093 217 T CA 0.309 62.489 62.100 0.134 0.000 1.061 217 T CB 1.410 70.320 68.868 0.071 0.000 1.498 217 T HN 0.916 nan 8.240 nan 0.000 0.494 218 G N 0.849 109.746 108.800 0.161 0.000 2.143 218 G HA2 -0.172 3.844 3.960 0.093 0.000 0.248 218 G HA3 -0.172 3.844 3.960 0.093 0.000 0.248 218 G C 0.010 175.160 174.900 0.417 0.000 0.991 218 G CA 0.392 45.563 45.100 0.118 0.000 0.689 218 G HN 0.743 nan 8.290 nan 0.000 0.522 219 I N 1.262 122.119 120.570 0.478 0.000 2.307 219 I HA 0.329 4.555 4.170 0.093 0.000 0.289 219 I C 1.065 177.449 176.117 0.445 0.000 1.021 219 I CA -0.853 60.701 61.300 0.422 0.000 1.224 219 I CB 1.044 39.205 38.000 0.269 0.000 1.376 219 I HN -0.013 nan 8.210 nan 0.000 0.470 220 L N 7.067 128.459 121.223 0.281 0.000 2.490 220 L HA 0.024 4.420 4.340 0.093 0.000 0.274 220 L C 1.809 178.674 176.870 -0.008 0.000 1.201 220 L CA 0.257 55.065 54.840 -0.054 0.000 0.869 220 L CB 0.347 42.326 42.059 -0.134 0.000 1.123 220 L HN 0.685 nan 8.230 nan 0.000 0.484 221 K N 1.848 122.202 120.400 -0.077 0.000 2.089 221 K HA -0.224 4.152 4.320 0.093 0.000 0.210 221 K C 1.268 177.861 176.600 -0.012 0.000 1.048 221 K CA 2.164 58.438 56.287 -0.022 0.000 0.926 221 K CB 0.053 32.528 32.500 -0.041 0.000 0.714 221 K HN 0.834 nan 8.250 nan 0.000 0.448 222 D N -0.693 119.687 120.400 -0.034 0.000 2.355 222 D HA -0.095 4.600 4.640 0.093 0.000 0.218 222 D C 1.155 177.460 176.300 0.008 0.000 1.004 222 D CA 0.329 54.321 54.000 -0.014 0.000 0.880 222 D CB -0.020 40.765 40.800 -0.026 0.000 0.911 222 D HN 0.088 nan 8.370 nan 0.000 0.528 223 R N 0.267 120.782 120.500 0.024 0.000 2.317 223 R HA 0.328 4.724 4.340 0.093 0.000 0.208 223 R C 1.710 178.052 176.300 0.069 0.000 0.914 223 R CA 0.455 56.586 56.100 0.052 0.000 1.060 223 R CB 0.099 30.444 30.300 0.075 0.000 1.015 223 R HN 0.225 nan 8.270 nan 0.000 0.498 224 A N 2.223 125.081 122.820 0.064 0.000 1.930 224 A HA -0.017 4.359 4.320 0.093 0.000 0.217 224 A C -0.583 177.040 177.584 0.065 0.000 1.175 224 A CA 0.812 52.894 52.037 0.075 0.000 0.627 224 A CB -0.971 18.070 19.000 0.069 0.000 0.815 224 A HN 0.114 nan 8.150 nan 0.000 0.443 225 P HA -0.138 nan 4.420 nan 0.000 0.219 225 P C 1.275 178.600 177.300 0.042 0.000 1.146 225 P CA 0.610 63.737 63.100 0.046 0.000 0.808 225 P CB -0.060 31.660 31.700 0.034 0.000 0.779 226 L N -0.873 120.375 121.223 0.042 0.000 1.990 226 L HA -0.191 4.205 4.340 0.093 0.000 0.213 226 L C 2.408 179.294 176.870 0.027 0.000 1.072 226 L CA 1.960 56.822 54.840 0.036 0.000 0.755 226 L CB -1.494 40.594 42.059 0.048 0.000 0.889 226 L HN -0.119 nan 8.230 nan 0.000 0.432 227 V N -0.940 118.999 119.914 0.041 0.000 2.427 227 V HA -0.231 3.945 4.120 0.093 0.000 0.248 227 V C 2.593 178.684 176.094 -0.006 0.000 1.051 227 V CA 1.454 63.762 62.300 0.013 0.000 1.048 227 V CB -0.622 31.219 31.823 0.030 0.000 0.666 227 V HN 0.408 nan 8.190 nan 0.000 0.456 228 R N -0.088 120.449 120.500 0.061 0.000 2.073 228 R HA -0.168 4.228 4.340 0.093 0.000 0.234 228 R C 2.357 178.690 176.300 0.054 0.000 1.134 228 R CA 1.681 57.845 56.100 0.107 0.000 0.952 228 R CB -0.313 30.055 30.300 0.114 0.000 0.850 228 R HN 0.595 nan 8.270 nan 0.000 0.433 229 E N 0.413 120.633 120.200 0.032 0.000 2.051 229 E HA -0.167 4.239 4.350 0.093 0.000 0.192 229 E C 2.091 178.691 176.600 -0.001 0.000 0.991 229 E CA 1.135 57.548 56.400 0.021 0.000 0.799 229 E CB -0.072 29.639 29.700 0.019 0.000 0.748 229 E HN 0.336 nan 8.360 nan 0.000 0.449 230 A N 1.237 124.042 122.820 -0.025 0.000 1.883 230 A HA -0.208 4.168 4.320 0.093 0.000 0.217 230 A C 2.151 179.695 177.584 -0.066 0.000 1.186 230 A CA 1.548 53.558 52.037 -0.046 0.000 0.624 230 A CB -0.357 18.606 19.000 -0.062 0.000 0.822 230 A HN 0.148 nan 8.150 nan 0.000 0.444 231 M N -0.505 118.995 119.600 -0.166 0.000 2.132 231 M HA -0.058 4.478 4.480 0.093 0.000 0.263 231 M C 2.562 178.861 176.300 -0.001 0.000 1.065 231 M CA 1.477 56.627 55.300 -0.250 0.000 1.122 231 M CB -1.659 30.348 32.600 -0.988 0.000 1.365 231 M HN 0.479 nan 8.290 nan 0.000 0.411 232 A N 0.734 123.568 122.820 0.022 0.000 1.927 232 A HA -0.124 4.252 4.320 0.093 0.000 0.220 232 A C 2.456 180.085 177.584 0.076 0.000 1.185 232 A CA 2.313 54.405 52.037 0.092 0.000 0.639 232 A CB -1.527 17.523 19.000 0.084 0.000 0.820 232 A HN 0.538 nan 8.150 nan 0.000 0.451 233 G N -1.018 107.812 108.800 0.049 0.000 2.394 233 G HA2 0.121 4.137 3.960 0.093 0.000 0.215 233 G HA3 0.121 4.137 3.960 0.093 0.000 0.215 233 G C 1.506 176.436 174.900 0.049 0.000 1.165 233 G CA 1.028 46.151 45.100 0.038 0.000 0.784 233 G HN 0.939 nan 8.290 nan 0.000 0.535 234 A N -0.170 122.704 122.820 0.089 0.000 2.255 234 A HA 0.449 4.824 4.320 0.093 0.000 0.206 234 A C 1.964 179.586 177.584 0.063 0.000 1.193 234 A CA 1.336 53.443 52.037 0.117 0.000 0.794 234 A CB -0.657 18.487 19.000 0.240 0.000 0.794 234 A HN 1.617 nan 8.150 nan 0.000 0.481 235 G N -2.264 106.572 108.800 0.059 0.000 2.175 235 G HA2 -0.240 3.776 3.960 0.093 0.000 0.244 235 G HA3 -0.240 3.776 3.960 0.093 0.000 0.244 235 G C 0.024 174.888 174.900 -0.059 0.000 0.982 235 G CA 0.013 45.091 45.100 -0.037 0.000 0.641 235 G HN 0.323 nan 8.290 nan 0.000 0.527 236 F N 1.058 121.015 119.950 0.011 0.000 2.410 236 F HA 0.580 5.163 4.527 0.094 0.000 0.334 236 F C 1.206 177.090 175.800 0.139 0.000 1.134 236 F CA 0.149 58.188 58.000 0.066 0.000 1.227 236 F CB 0.709 39.704 39.000 -0.007 0.000 1.194 236 F HN 0.291 nan 8.300 nan 0.000 0.571 237 R N 3.345 124.057 120.500 0.354 0.000 2.393 237 R HA 0.556 4.952 4.340 0.093 0.000 0.310 237 R C -3.124 173.341 176.300 0.274 0.000 0.968 237 R CA -1.967 54.289 56.100 0.260 0.000 0.867 237 R CB 1.325 31.709 30.300 0.140 0.000 1.124 237 R HN 0.201 nan 8.270 nan 0.000 0.450 238 P HA 0.130 nan 4.420 nan 0.000 0.280 238 P C -0.596 176.630 177.300 -0.124 0.000 1.244 238 P CA -0.281 62.761 63.100 -0.097 0.000 0.784 238 P CB 0.969 32.645 31.700 -0.039 0.000 0.913 239 L N 1.225 122.306 121.223 -0.237 0.000 2.783 239 L HA 0.405 4.801 4.340 0.093 0.000 0.205 239 L C 1.318 178.123 176.870 -0.109 0.000 1.985 239 L CA -0.896 53.884 54.840 -0.100 0.000 2.546 239 L CB -0.243 41.801 42.059 -0.025 0.000 2.829 239 L HN 0.360 nan 8.230 nan 0.000 0.614 240 E N 1.047 121.222 120.200 -0.041 0.000 2.371 240 E HA 0.162 4.568 4.350 0.093 0.000 0.257 240 E C -1.174 175.382 176.600 -0.072 0.000 1.134 240 E CA -0.185 56.194 56.400 -0.035 0.000 0.919 240 E CB 0.984 30.689 29.700 0.008 0.000 1.025 240 E HN 0.418 nan 8.360 nan 0.000 0.438 241 E N -0.368 119.803 120.200 -0.047 0.000 2.235 241 E HA 0.684 5.090 4.350 0.093 0.000 0.265 241 E C -1.082 175.519 176.600 0.002 0.000 0.940 241 E CA -1.311 55.069 56.400 -0.033 0.000 0.819 241 E CB 2.003 31.689 29.700 -0.023 0.000 1.206 241 E HN 0.651 nan 8.360 nan 0.000 0.409 242 A N 0.792 123.625 122.820 0.021 0.000 2.488 242 A HA 0.748 5.124 4.320 0.093 0.000 0.298 242 A C -1.513 176.108 177.584 0.061 0.000 1.044 242 A CA -0.490 51.569 52.037 0.037 0.000 0.693 242 A CB 1.776 20.800 19.000 0.040 0.000 1.272 242 A HN 0.580 nan 8.150 nan 0.000 0.402 243 A N 1.340 124.199 122.820 0.064 0.000 2.414 243 A HA 0.868 5.244 4.320 0.093 0.000 0.306 243 A C -0.744 176.894 177.584 0.091 0.000 1.054 243 A CA -0.373 51.715 52.037 0.085 0.000 0.724 243 A CB 1.447 20.483 19.000 0.059 0.000 1.267 243 A HN 0.862 nan 8.150 nan 0.000 0.418 244 E N 1.428 121.710 120.200 0.137 0.000 2.311 244 E HA 0.478 4.884 4.350 0.093 0.000 0.281 244 E C 0.534 177.248 176.600 0.190 0.000 0.905 244 E CA 0.265 56.742 56.400 0.129 0.000 0.778 244 E CB 1.586 31.353 29.700 0.111 0.000 1.240 244 E HN 1.969 nan 8.360 nan 0.000 0.410 245 G N 4.285 113.153 108.800 0.114 0.000 2.611 245 G HA2 -0.408 3.608 3.960 0.093 0.000 0.301 245 G HA3 -0.408 3.608 3.960 0.093 0.000 0.301 245 G C 0.531 175.423 174.900 -0.014 0.000 1.233 245 G CA 0.729 45.876 45.100 0.079 0.000 0.993 245 G HN 0.760 nan 8.290 nan 0.000 0.553 246 E N -0.067 120.014 120.200 -0.199 0.000 2.416 246 E HA 0.283 4.689 4.350 0.093 0.000 0.189 246 E C -0.136 176.142 176.600 -0.535 0.000 1.091 246 E CA -0.218 55.917 56.400 -0.441 0.000 0.889 246 E CB -0.076 29.267 29.700 -0.594 0.000 1.015 246 E HN 0.500 nan 8.360 nan 0.000 0.479 247 W N 0.663 121.985 121.300 0.037 0.000 2.844 247 W HA 0.478 5.192 4.660 0.091 0.000 0.340 247 W C -0.673 175.874 176.519 0.047 0.000 1.093 247 W CA -1.154 56.225 57.345 0.057 0.000 1.212 247 W CB 1.665 31.171 29.460 0.076 0.000 1.422 247 W HN -0.127 nan 8.180 nan 0.000 0.515 248 V N 0.992 121.102 119.914 0.325 0.000 2.823 248 V HA 0.756 4.932 4.120 0.093 0.000 0.312 248 V C -1.289 174.905 176.094 0.166 0.000 1.072 248 V CA -1.443 60.971 62.300 0.191 0.000 0.937 248 V CB 1.615 33.510 31.823 0.119 0.000 1.013 248 V HN 0.622 nan 8.190 nan 0.000 0.430 249 L N 3.982 125.264 121.223 0.099 0.000 2.322 249 L HA 0.702 5.098 4.340 0.093 0.000 0.281 249 L C -1.132 175.742 176.870 0.007 0.000 1.014 249 L CA -0.581 54.289 54.840 0.050 0.000 0.815 249 L CB 1.416 43.499 42.059 0.040 0.000 1.247 249 L HN 0.749 nan 8.230 nan 0.000 0.421 250 L N 5.752 126.961 121.223 -0.023 0.000 2.305 250 L HA 0.699 5.095 4.340 0.093 0.000 0.284 250 L C 0.048 176.804 176.870 -0.190 0.000 1.013 250 L CA -0.561 54.227 54.840 -0.088 0.000 0.819 250 L CB 1.573 43.673 42.059 0.069 0.000 1.227 250 L HN 0.724 nan 8.230 nan 0.000 0.417 251 A N 3.582 126.195 122.820 -0.346 0.000 2.310 251 A HA 0.787 5.162 4.320 0.093 0.000 0.299 251 A C -1.344 175.839 177.584 -0.669 0.000 1.147 251 A CA -0.166 51.655 52.037 -0.361 0.000 0.818 251 A CB 0.524 19.379 19.000 -0.241 0.000 1.096 251 A HN 0.591 nan 8.150 nan 0.000 0.495 252 Y N -0.216 119.995 120.300 -0.147 0.000 2.553 252 Y HA 0.585 5.191 4.550 0.093 0.000 0.347 252 Y C 0.675 176.621 175.900 0.076 0.000 1.019 252 Y CA -0.404 57.688 58.100 -0.013 0.000 1.032 252 Y CB 2.474 40.895 38.460 -0.065 0.000 1.284 252 Y HN 0.871 nan 8.280 nan 0.000 0.466 253 G N 1.309 110.294 108.800 0.309 0.000 2.416 253 G HA2 0.637 4.653 3.960 0.093 0.000 0.329 253 G HA3 0.637 4.653 3.960 0.093 0.000 0.329 253 G C -1.138 173.918 174.900 0.259 0.000 1.173 253 G CA -0.827 44.413 45.100 0.232 0.000 0.929 253 G HN 0.677 nan 8.290 nan 0.000 0.475 254 R N 0.000 120.577 120.500 0.128 0.000 2.786 254 R HA 0.000 4.396 4.340 0.093 0.000 0.208 254 R CA 0.000 56.028 56.100 -0.119 0.000 0.921 254 R CB 0.000 30.164 30.300 -0.226 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535