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 3fpl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLGIN KLGWIEKERP VAGSYDAIVR PLAVSPCTSD IHTVFEGALG DATA SEQUENCE DRKNMILGHE AVGEVVEVGS EVKDFKPGDR VIVPCTTPDW RSLEVQAGFQ DATA SEQUENCE QHSNGMLAGW KFSNFKDGVF GEYFHVNDAD MNLAILPKDM PLENAVMITD DATA SEQUENCE MMTTGFHGAE LADIELGATV AVLGIGPVGL MAVAGAKLRG AGRIIAVGSR DATA SEQUENCE PVCVDAAKYY GATDIVNYKD GPIESQIMNL TEGKGVDAAI IAGGNADIMA DATA SEQUENCE TAVKIVKPGG TIANVNYFGE GEVLPVPRLE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RAEMLRDMVV YNRVDLSKLV THVYHGFDHI EEALLLMKDK PKDLIKAVVI DATA SEQUENCE L 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 0.000 176.413 176.300 0.189 0.000 1.140 1 M CA 0.000 55.398 55.300 0.163 0.000 0.988 1 M CB 0.000 32.729 32.600 0.214 0.000 1.302 2 K N 2.043 122.569 120.400 0.210 0.000 2.174 2 K HA 0.797 5.117 4.320 -0.000 0.000 0.275 2 K C -0.448 176.477 176.600 0.541 0.000 1.015 2 K CA 0.018 56.517 56.287 0.353 0.000 0.933 2 K CB 1.468 34.179 32.500 0.351 0.000 1.025 2 K HN 0.796 nan 8.250 nan 0.000 0.463 3 G N 2.251 111.403 108.800 0.587 0.000 2.704 3 G HA2 0.391 4.350 3.960 -0.000 0.000 0.293 3 G HA3 0.391 4.350 3.960 -0.000 0.000 0.293 3 G C -2.131 172.985 174.900 0.360 0.000 1.421 3 G CA -0.715 44.716 45.100 0.551 0.000 0.870 3 G HN 0.474 nan 8.290 nan 0.000 0.492 4 F N 1.734 121.552 119.950 -0.220 0.000 2.405 4 F HA 0.749 5.276 4.527 -0.000 0.000 0.355 4 F C 0.344 175.985 175.800 -0.265 0.000 1.121 4 F CA -0.630 56.934 58.000 -0.726 0.000 1.112 4 F CB 1.223 39.434 39.000 -1.315 0.000 1.126 4 F HN 0.686 nan 8.300 nan 0.000 0.481 5 A N 6.585 128.971 122.820 -0.724 0.000 2.430 5 A HA 0.646 4.966 4.320 -0.000 0.000 0.300 5 A C -1.042 176.240 177.584 -0.503 0.000 1.124 5 A CA -1.001 50.783 52.037 -0.421 0.000 0.766 5 A CB 1.442 20.315 19.000 -0.211 0.000 1.328 5 A HN 0.822 nan 8.150 nan 0.000 0.424 6 M N 2.800 122.218 119.600 -0.303 0.000 2.135 6 M HA 0.274 4.754 4.480 -0.000 0.000 0.345 6 M C -0.400 175.778 176.300 -0.204 0.000 1.340 6 M CA -0.260 54.880 55.300 -0.267 0.000 1.162 6 M CB -0.111 32.372 32.600 -0.195 0.000 1.570 6 M HN 0.729 nan 8.290 nan 0.000 0.454 7 L N 4.251 125.349 121.223 -0.208 0.000 2.056 7 L HA 0.216 4.556 4.340 -0.000 0.000 0.207 7 L C 1.204 178.007 176.870 -0.112 0.000 1.078 7 L CA 0.727 55.484 54.840 -0.138 0.000 0.749 7 L CB -0.658 41.328 42.059 -0.120 0.000 0.901 7 L HN 0.897 nan 8.230 nan 0.000 0.433 8 G N -1.139 107.579 108.800 -0.136 0.000 2.342 8 G HA2 0.303 4.263 3.960 -0.000 0.000 0.297 8 G HA3 0.303 4.263 3.960 -0.000 0.000 0.297 8 G C -1.203 173.605 174.900 -0.153 0.000 1.313 8 G CA -0.908 44.123 45.100 -0.114 0.000 0.830 8 G HN -0.111 nan 8.290 nan 0.000 0.506 9 I N 1.530 122.027 120.570 -0.122 0.000 2.752 9 I HA -0.034 4.136 4.170 -0.000 0.000 0.289 9 I C 0.801 176.818 176.117 -0.168 0.000 1.197 9 I CA 0.547 61.761 61.300 -0.144 0.000 1.432 9 I CB 0.283 38.240 38.000 -0.071 0.000 1.359 9 I HN 0.618 nan 8.210 nan 0.000 0.571 10 N N 3.375 121.895 118.700 -0.301 0.000 2.909 10 N HA -0.191 4.549 4.740 -0.000 0.000 0.242 10 N C -0.682 174.714 175.510 -0.189 0.000 0.975 10 N CA 1.121 54.034 53.050 -0.229 0.000 0.921 10 N CB -0.955 37.549 38.487 0.029 0.000 1.112 10 N HN 0.603 nan 8.380 nan 0.000 0.581 11 K N 0.539 120.773 120.400 -0.276 0.000 2.545 11 K HA 0.553 4.873 4.320 -0.000 0.000 0.252 11 K C -0.442 176.016 176.600 -0.237 0.000 0.948 11 K CA -0.359 55.830 56.287 -0.163 0.000 0.827 11 K CB 2.046 34.483 32.500 -0.106 0.000 1.128 11 K HN -0.039 nan 8.250 nan 0.000 0.429 12 L N 1.554 122.661 121.223 -0.193 0.000 2.334 12 L HA 0.828 5.168 4.340 -0.000 0.000 0.273 12 L C 0.306 176.978 176.870 -0.330 0.000 1.013 12 L CA -0.704 53.923 54.840 -0.356 0.000 0.816 12 L CB 2.070 43.976 42.059 -0.256 0.000 1.278 12 L HN 0.843 nan 8.230 nan 0.000 0.431 13 G N 0.436 108.890 108.800 -0.576 0.000 2.547 13 G HA2 0.342 4.302 3.960 -0.000 0.000 0.291 13 G HA3 0.342 4.302 3.960 -0.000 0.000 0.291 13 G C -2.402 172.281 174.900 -0.362 0.000 1.471 13 G CA -0.779 44.145 45.100 -0.293 0.000 0.798 13 G HN 0.413 nan 8.290 nan 0.000 0.504 14 W N 0.558 121.919 121.300 0.102 0.000 2.216 14 W HA 0.577 5.237 4.660 -0.000 0.000 0.326 14 W C 1.005 177.564 176.519 0.067 0.000 1.319 14 W CA -0.075 57.362 57.345 0.153 0.000 1.213 14 W CB 0.846 30.418 29.460 0.186 0.000 1.171 14 W HN 0.554 nan 8.180 nan 0.000 0.557 15 I N -1.406 119.348 120.570 0.306 0.000 3.239 15 I HA 0.615 4.785 4.170 -0.000 0.000 0.314 15 I C -0.683 175.564 176.117 0.217 0.000 1.126 15 I CA -1.382 60.035 61.300 0.194 0.000 0.973 15 I CB 2.390 40.447 38.000 0.095 0.000 1.252 15 I HN 0.170 nan 8.210 nan 0.000 0.463 16 E N 2.181 122.472 120.200 0.152 0.000 2.210 16 E HA 0.530 4.880 4.350 -0.000 0.000 0.266 16 E C -1.461 175.208 176.600 0.115 0.000 0.883 16 E CA -0.732 55.753 56.400 0.142 0.000 0.761 16 E CB 2.670 32.438 29.700 0.112 0.000 1.156 16 E HN 0.525 nan 8.360 nan 0.000 0.412 17 K N 1.433 121.909 120.400 0.125 0.000 2.444 17 K HA 0.329 4.649 4.320 -0.000 0.000 0.252 17 K C -0.428 176.234 176.600 0.102 0.000 0.993 17 K CA -0.898 55.452 56.287 0.105 0.000 0.847 17 K CB 2.158 34.725 32.500 0.112 0.000 1.340 17 K HN 0.356 nan 8.250 nan 0.000 0.446 18 E N 2.142 122.391 120.200 0.082 0.000 2.414 18 E HA -0.047 4.303 4.350 -0.000 0.000 0.263 18 E C -0.175 176.481 176.600 0.094 0.000 1.000 18 E CA 0.194 56.639 56.400 0.075 0.000 0.914 18 E CB 0.780 30.512 29.700 0.053 0.000 0.948 18 E HN 0.254 nan 8.360 nan 0.000 0.444 19 R N 4.890 125.444 120.500 0.090 0.000 2.489 19 R HA 0.099 4.439 4.340 -0.000 0.000 0.287 19 R C -2.073 174.267 176.300 0.067 0.000 1.053 19 R CA -1.105 55.053 56.100 0.096 0.000 1.036 19 R CB 0.307 30.629 30.300 0.037 0.000 0.966 19 R HN 0.268 nan 8.270 nan 0.000 0.432 20 P HA 0.084 nan 4.420 nan 0.000 0.274 20 P C -0.924 176.431 177.300 0.092 0.000 1.237 20 P CA -0.361 62.805 63.100 0.111 0.000 0.793 20 P CB 1.033 32.844 31.700 0.185 0.000 0.977 21 V N 0.987 120.968 119.914 0.111 0.000 2.628 21 V HA 0.543 4.663 4.120 -0.000 0.000 0.306 21 V C 0.450 176.651 176.094 0.179 0.000 1.045 21 V CA -1.021 61.333 62.300 0.091 0.000 0.905 21 V CB 1.532 33.383 31.823 0.047 0.000 0.997 21 V HN 0.773 nan 8.190 nan 0.000 0.436 22 A N 2.966 125.847 122.820 0.102 0.000 2.409 22 A HA 0.675 4.995 4.320 -0.000 0.000 0.262 22 A C 0.784 178.428 177.584 0.100 0.000 1.113 22 A CA 0.366 52.450 52.037 0.078 0.000 0.790 22 A CB 0.233 19.218 19.000 -0.025 0.000 1.046 22 A HN 1.142 nan 8.150 nan 0.000 0.496 23 G N 0.724 109.620 108.800 0.160 0.000 2.653 23 G HA2 0.349 4.309 3.960 -0.000 0.000 0.265 23 G HA3 0.349 4.309 3.960 -0.000 0.000 0.265 23 G C 1.064 176.006 174.900 0.070 0.000 1.237 23 G CA 0.285 45.464 45.100 0.131 0.000 0.946 23 G HN 0.738 nan 8.290 nan 0.000 0.522 24 S N -0.951 114.778 115.700 0.048 0.000 2.402 24 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 24 S C 1.550 175.990 174.600 -0.266 0.000 1.030 24 S CA 1.554 59.683 58.200 -0.118 0.000 1.003 24 S CB -0.325 62.772 63.200 -0.171 0.000 0.813 24 S HN 0.546 nan 8.310 nan 0.000 0.477 25 Y N 1.056 121.382 120.300 0.044 0.000 2.485 25 Y HA 0.272 4.821 4.550 -0.000 0.000 0.260 25 Y C 0.261 176.176 175.900 0.026 0.000 1.173 25 Y CA -0.599 57.529 58.100 0.046 0.000 1.252 25 Y CB 0.296 38.795 38.460 0.064 0.000 1.123 25 Y HN 0.133 nan 8.280 nan 0.000 0.524 26 D N 0.060 120.507 120.400 0.078 0.000 2.440 26 D HA 0.631 5.271 4.640 -0.000 0.000 0.258 26 D C -0.403 175.835 176.300 -0.103 0.000 1.092 26 D CA -0.431 53.531 54.000 -0.063 0.000 1.016 26 D CB 1.768 42.436 40.800 -0.220 0.000 1.141 26 D HN 0.034 nan 8.370 nan 0.000 0.552 27 A N 0.398 123.109 122.820 -0.181 0.000 2.401 27 A HA 0.601 4.921 4.320 -0.000 0.000 0.310 27 A C -1.025 176.453 177.584 -0.177 0.000 1.075 27 A CA -0.656 51.301 52.037 -0.134 0.000 0.746 27 A CB 1.124 20.074 19.000 -0.083 0.000 1.277 27 A HN 0.372 nan 8.150 nan 0.000 0.425 28 I N 1.837 122.332 120.570 -0.126 0.000 2.359 28 I HA 0.517 4.687 4.170 -0.000 0.000 0.294 28 I C -0.423 175.598 176.117 -0.160 0.000 0.987 28 I CA -0.549 60.678 61.300 -0.122 0.000 1.225 28 I CB 1.025 38.957 38.000 -0.112 0.000 1.366 28 I HN 0.286 nan 8.210 nan 0.000 0.466 29 V N 6.741 126.463 119.914 -0.319 0.000 2.709 29 V HA 0.521 4.641 4.120 -0.000 0.000 0.308 29 V C -0.081 175.718 176.094 -0.492 0.000 1.062 29 V CA -0.963 61.069 62.300 -0.447 0.000 0.901 29 V CB 2.509 33.930 31.823 -0.669 0.000 1.003 29 V HN 0.810 nan 8.190 nan 0.000 0.425 30 R N 4.073 124.460 120.500 -0.188 0.000 2.460 30 R HA 0.655 4.995 4.340 -0.000 0.000 0.303 30 R C -2.908 173.356 176.300 -0.060 0.000 0.968 30 R CA -1.938 54.068 56.100 -0.158 0.000 0.889 30 R CB 1.649 31.863 30.300 -0.143 0.000 1.123 30 R HN 0.367 nan 8.270 nan 0.000 0.455 31 P HA 0.031 nan 4.420 nan 0.000 0.271 31 P C -0.060 177.317 177.300 0.128 0.000 1.216 31 P CA -0.218 63.029 63.100 0.244 0.000 0.776 31 P CB 0.974 32.888 31.700 0.356 0.000 0.881 32 L N 1.193 122.492 121.223 0.128 0.000 2.425 32 L HA 0.370 4.710 4.340 -0.000 0.000 0.215 32 L C 1.043 177.975 176.870 0.103 0.000 1.065 32 L CA 0.539 55.436 54.840 0.095 0.000 0.842 32 L CB 0.055 42.160 42.059 0.076 0.000 1.033 32 L HN 0.410 nan 8.230 nan 0.000 0.474 33 A N 0.086 122.972 122.820 0.111 0.000 2.547 33 A HA 0.660 4.980 4.320 -0.000 0.000 0.297 33 A C -1.185 176.461 177.584 0.104 0.000 1.056 33 A CA -0.436 51.657 52.037 0.094 0.000 0.688 33 A CB 1.806 20.843 19.000 0.061 0.000 1.282 33 A HN -0.092 nan 8.150 nan 0.000 0.400 34 V N -1.309 118.669 119.914 0.106 0.000 3.114 34 V HA 0.979 5.099 4.120 -0.000 0.000 0.308 34 V C -0.447 175.718 176.094 0.118 0.000 1.168 34 V CA -0.299 62.084 62.300 0.138 0.000 1.015 34 V CB 1.512 33.506 31.823 0.286 0.000 1.050 34 V HN 1.605 nan 8.190 nan 0.000 0.433 35 S N 2.883 118.663 115.700 0.132 0.000 2.536 35 S HA 0.863 5.333 4.470 -0.000 0.000 0.287 35 S C -3.012 171.687 174.600 0.165 0.000 1.101 35 S CA -1.282 56.976 58.200 0.097 0.000 0.950 35 S CB 2.469 65.686 63.200 0.029 0.000 1.056 35 S HN 0.956 nan 8.310 nan 0.000 0.481 36 P HA 0.479 nan 4.420 nan 0.000 0.281 36 P C -1.019 176.289 177.300 0.013 0.000 1.264 36 P CA -0.589 62.623 63.100 0.187 0.000 0.824 36 P CB 0.968 32.750 31.700 0.137 0.000 1.092 37 C N 0.536 119.818 119.300 -0.030 0.000 2.563 37 C HA 0.355 4.815 4.460 -0.000 0.000 0.314 37 C C 2.166 177.151 174.990 -0.008 0.000 1.199 37 C CA -0.006 58.990 59.018 -0.038 0.000 1.564 37 C CB 0.499 28.196 27.740 -0.072 0.000 2.173 37 C HN 0.699 nan 8.230 nan 0.000 0.485 38 T N 2.097 116.620 114.554 -0.051 0.000 2.778 38 T HA -0.142 4.207 4.350 -0.000 0.000 0.269 38 T C 1.865 176.407 174.700 -0.263 0.000 1.050 38 T CA 2.373 64.370 62.100 -0.171 0.000 1.137 38 T CB -0.069 68.691 68.868 -0.179 0.000 0.860 38 T HN 0.817 nan 8.240 nan 0.000 0.468 39 S N 1.298 116.999 115.700 0.002 0.000 2.383 39 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 39 S C 1.783 176.569 174.600 0.311 0.000 1.030 39 S CA 1.172 59.534 58.200 0.270 0.000 1.002 39 S CB -0.408 63.100 63.200 0.513 0.000 0.829 39 S HN 0.497 nan 8.310 nan 0.000 0.467 40 D N 1.042 121.595 120.400 0.254 0.000 2.219 40 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 40 D C 1.724 178.110 176.300 0.145 0.000 0.970 40 D CA 0.519 54.650 54.000 0.219 0.000 0.851 40 D CB -0.173 40.726 40.800 0.166 0.000 0.943 40 D HN 0.284 nan 8.370 nan 0.000 0.488 41 I N 0.758 121.371 120.570 0.073 0.000 2.286 41 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 41 I C 2.152 178.341 176.117 0.121 0.000 1.104 41 I CA 1.109 62.497 61.300 0.147 0.000 1.397 41 I CB -1.215 36.783 38.000 -0.003 0.000 1.072 41 I HN 0.133 nan 8.210 nan 0.000 0.417 42 H N 0.845 119.918 119.070 0.005 0.000 2.319 42 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 42 H C 2.313 177.645 175.328 0.007 0.000 1.092 42 H CA 2.016 57.983 56.048 -0.135 0.000 1.302 42 H CB -0.938 28.425 29.762 -0.666 0.000 1.373 42 H HN 0.263 nan 8.280 nan 0.000 0.497 43 T N 0.710 115.409 114.554 0.242 0.000 2.737 43 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 43 T C 2.452 177.186 174.700 0.056 0.000 1.038 43 T CA 1.454 63.693 62.100 0.232 0.000 1.144 43 T CB -0.382 68.652 68.868 0.277 0.000 0.866 43 T HN 0.084 nan 8.240 nan 0.000 0.434 44 V N 0.181 120.069 119.914 -0.043 0.000 2.346 44 V HA 0.011 4.131 4.120 -0.000 0.000 0.244 44 V C 1.919 177.767 176.094 -0.409 0.000 1.037 44 V CA 1.513 63.619 62.300 -0.323 0.000 1.029 44 V CB -0.564 30.892 31.823 -0.612 0.000 0.663 44 V HN 0.390 nan 8.190 nan 0.000 0.454 45 F N -0.168 119.796 119.950 0.024 0.000 2.714 45 F HA 0.195 4.722 4.527 -0.000 0.000 0.294 45 F C 2.145 177.962 175.800 0.028 0.000 1.120 45 F CA 0.437 58.447 58.000 0.017 0.000 1.398 45 F CB 0.042 39.045 39.000 0.005 0.000 1.120 45 F HN 0.157 nan 8.300 nan 0.000 0.589 46 E N -0.690 119.609 120.200 0.165 0.000 2.473 46 E HA 0.207 4.557 4.350 -0.000 0.000 0.204 46 E C 1.486 178.131 176.600 0.074 0.000 0.994 46 E CA 0.382 56.850 56.400 0.114 0.000 0.945 46 E CB 0.386 30.151 29.700 0.108 0.000 0.990 46 E HN 0.233 nan 8.360 nan 0.000 0.493 47 G N 1.634 110.469 108.800 0.058 0.000 2.249 47 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.273 47 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.273 47 G C 0.892 175.843 174.900 0.085 0.000 1.036 47 G CA 0.394 45.522 45.100 0.047 0.000 0.824 47 G HN 0.396 nan 8.290 nan 0.000 0.504 48 A N -1.148 121.756 122.820 0.139 0.000 2.119 48 A HA 0.426 4.746 4.320 -0.000 0.000 0.217 48 A C 1.949 179.676 177.584 0.238 0.000 1.153 48 A CA 1.486 53.638 52.037 0.192 0.000 0.692 48 A CB 0.016 19.139 19.000 0.205 0.000 0.799 48 A HN 0.895 nan 8.150 nan 0.000 0.458 49 L N -1.294 120.050 121.223 0.201 0.000 3.122 49 L HA 0.419 4.759 4.340 -0.000 0.000 0.274 49 L C 0.849 177.753 176.870 0.057 0.000 1.222 49 L CA 0.166 55.081 54.840 0.126 0.000 1.028 49 L CB 0.178 42.301 42.059 0.107 0.000 1.386 49 L HN 0.539 nan 8.230 nan 0.000 0.578 50 G N 0.074 108.904 108.800 0.050 0.000 2.710 50 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.668 50 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.668 50 G C -0.951 173.951 174.900 0.003 0.000 1.320 50 G CA -0.804 44.306 45.100 0.018 0.000 0.860 50 G HN 0.060 nan 8.290 nan 0.000 0.538 51 D N 0.114 120.507 120.400 -0.012 0.000 2.360 51 D HA 0.651 5.291 4.640 -0.000 0.000 0.242 51 D C 0.767 177.048 176.300 -0.031 0.000 1.184 51 D CA 0.078 54.063 54.000 -0.026 0.000 0.930 51 D CB 0.508 41.291 40.800 -0.028 0.000 1.161 51 D HN 0.488 nan 8.370 nan 0.000 0.447 52 R N 0.965 121.439 120.500 -0.043 0.000 2.774 52 R HA 0.428 4.768 4.340 -0.000 0.000 0.272 52 R C -0.928 175.342 176.300 -0.049 0.000 1.000 52 R CA -0.888 55.186 56.100 -0.043 0.000 0.906 52 R CB 1.404 31.674 30.300 -0.051 0.000 1.227 52 R HN 0.259 nan 8.270 nan 0.000 0.468 53 K N 1.323 121.698 120.400 -0.041 0.000 2.502 53 K HA 0.305 4.625 4.320 -0.000 0.000 0.254 53 K C -0.853 175.724 176.600 -0.038 0.000 0.947 53 K CA -0.243 56.019 56.287 -0.040 0.000 0.834 53 K CB 0.480 32.963 32.500 -0.028 0.000 1.112 53 K HN 0.504 nan 8.250 nan 0.000 0.427 54 N N 2.560 121.229 118.700 -0.052 0.000 2.714 54 N HA -0.232 4.508 4.740 -0.000 0.000 0.253 54 N C -1.236 174.253 175.510 -0.034 0.000 1.024 54 N CA 0.988 54.012 53.050 -0.044 0.000 0.726 54 N CB -0.960 37.518 38.487 -0.016 0.000 0.908 54 N HN 0.737 nan 8.380 nan 0.000 0.542 55 M N 0.813 120.379 119.600 -0.057 0.000 2.088 55 M HA 0.347 4.827 4.480 -0.000 0.000 0.346 55 M C -0.057 176.207 176.300 -0.060 0.000 1.111 55 M CA -0.612 54.660 55.300 -0.045 0.000 1.017 55 M CB 0.589 33.156 32.600 -0.055 0.000 1.568 55 M HN 0.106 nan 8.290 nan 0.000 0.445 56 I N 5.710 126.269 120.570 -0.018 0.000 2.683 56 I HA -0.006 4.164 4.170 -0.000 0.000 0.286 56 I C -0.028 176.060 176.117 -0.048 0.000 1.175 56 I CA 0.058 61.356 61.300 -0.002 0.000 1.429 56 I CB 0.365 38.414 38.000 0.082 0.000 1.371 56 I HN 0.706 nan 8.210 nan 0.000 0.569 57 L N 4.937 126.126 121.223 -0.057 0.000 2.472 57 L HA 0.729 5.069 4.340 -0.000 0.000 0.256 57 L C 0.595 177.098 176.870 -0.611 0.000 1.111 57 L CA -0.520 54.230 54.840 -0.150 0.000 0.800 57 L CB 0.797 42.859 42.059 0.004 0.000 1.286 57 L HN 0.840 nan 8.230 nan 0.000 0.479 58 G N 0.199 108.487 108.800 -0.854 0.000 2.879 58 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 58 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 58 G C -0.463 174.013 174.900 -0.705 0.000 1.115 58 G CA -0.084 44.143 45.100 -1.455 0.000 0.770 58 G HN 1.087 nan 8.290 nan 0.000 0.601 59 H N -0.027 118.794 119.070 -0.415 0.000 2.985 59 H HA 0.404 4.960 4.556 -0.000 0.000 0.246 59 H C -0.205 175.013 175.328 -0.184 0.000 1.181 59 H CA 0.126 56.050 56.048 -0.206 0.000 0.972 59 H CB 0.716 30.592 29.762 0.191 0.000 2.016 59 H HN 0.535 nan 8.280 nan 0.000 0.672 60 E N 1.621 121.637 120.200 -0.308 0.000 2.325 60 E HA 0.683 5.033 4.350 -0.000 0.000 0.248 60 E C -1.181 175.345 176.600 -0.124 0.000 0.912 60 E CA -0.608 55.702 56.400 -0.151 0.000 0.782 60 E CB 2.137 31.763 29.700 -0.123 0.000 1.264 60 E HN 0.506 nan 8.360 nan 0.000 0.417 61 A N 1.831 124.587 122.820 -0.107 0.000 2.549 61 A HA 0.681 5.000 4.320 -0.000 0.000 0.297 61 A C -0.832 176.782 177.584 0.049 0.000 1.061 61 A CA -0.810 51.205 52.037 -0.036 0.000 0.690 61 A CB 1.396 20.311 19.000 -0.141 0.000 1.287 61 A HN 0.404 nan 8.150 nan 0.000 0.402 62 V N -0.087 119.880 119.914 0.088 0.000 2.581 62 V HA 1.020 5.140 4.120 -0.000 0.000 0.303 62 V C 0.189 176.371 176.094 0.147 0.000 1.041 62 V CA 0.363 62.727 62.300 0.107 0.000 0.907 62 V CB 1.185 33.052 31.823 0.074 0.000 0.994 62 V HN 1.799 nan 8.190 nan 0.000 0.442 63 G N 2.482 111.369 108.800 0.145 0.000 2.766 63 G HA2 0.617 4.577 3.960 -0.000 0.000 0.288 63 G HA3 0.617 4.577 3.960 -0.000 0.000 0.288 63 G C -1.641 173.296 174.900 0.061 0.000 1.408 63 G CA -0.678 44.493 45.100 0.119 0.000 0.852 63 G HN 1.010 nan 8.290 nan 0.000 0.487 64 E N -0.085 120.131 120.200 0.026 0.000 2.171 64 E HA 0.489 4.838 4.350 -0.000 0.000 0.271 64 E C -0.637 175.961 176.600 -0.003 0.000 0.916 64 E CA -0.612 55.803 56.400 0.025 0.000 0.774 64 E CB 1.985 31.703 29.700 0.030 0.000 1.128 64 E HN 0.191 nan 8.360 nan 0.000 0.403 65 V N 5.573 125.495 119.914 0.013 0.000 2.521 65 V HA -0.013 4.107 4.120 -0.000 0.000 0.286 65 V C 1.247 177.345 176.094 0.007 0.000 1.034 65 V CA 0.234 62.533 62.300 -0.002 0.000 1.045 65 V CB 0.864 32.712 31.823 0.042 0.000 0.974 65 V HN 0.720 nan 8.190 nan 0.000 0.480 66 V N 1.482 121.389 119.914 -0.012 0.000 3.379 66 V HA 0.411 4.531 4.120 -0.000 0.000 0.249 66 V C 0.494 176.565 176.094 -0.038 0.000 1.184 66 V CA 0.649 62.944 62.300 -0.007 0.000 1.106 66 V CB 0.171 32.008 31.823 0.023 0.000 0.826 66 V HN 0.870 nan 8.190 nan 0.000 0.465 67 E N 0.737 120.906 120.200 -0.052 0.000 2.354 67 E HA 0.546 4.896 4.350 -0.000 0.000 0.283 67 E C -1.678 174.896 176.600 -0.043 0.000 0.938 67 E CA -0.486 55.882 56.400 -0.054 0.000 0.777 67 E CB 2.882 32.528 29.700 -0.089 0.000 1.222 67 E HN 0.407 nan 8.360 nan 0.000 0.423 68 V N 0.703 120.601 119.914 -0.027 0.000 2.823 68 V HA 0.900 5.020 4.120 -0.000 0.000 0.312 68 V C 0.434 176.508 176.094 -0.033 0.000 1.072 68 V CA -0.086 62.202 62.300 -0.020 0.000 0.937 68 V CB 1.419 33.252 31.823 0.017 0.000 1.013 68 V HN 0.725 nan 8.190 nan 0.000 0.430 69 G N 1.808 110.583 108.800 -0.043 0.000 2.667 69 G HA2 0.349 4.309 3.960 -0.000 0.000 0.250 69 G HA3 0.349 4.309 3.960 -0.000 0.000 0.250 69 G C 1.057 175.898 174.900 -0.097 0.000 1.212 69 G CA 0.165 45.225 45.100 -0.067 0.000 0.874 69 G HN 1.694 nan 8.290 nan 0.000 0.561 70 S N -0.744 114.886 115.700 -0.116 0.000 2.442 70 S HA -0.065 4.405 4.470 -0.000 0.000 0.236 70 S C 1.341 175.840 174.600 -0.169 0.000 1.007 70 S CA 1.329 59.459 58.200 -0.116 0.000 0.965 70 S CB 0.057 63.199 63.200 -0.096 0.000 0.773 70 S HN 0.536 nan 8.310 nan 0.000 0.504 71 E N 1.058 121.069 120.200 -0.315 0.000 2.474 71 E HA 0.263 4.613 4.350 -0.000 0.000 0.195 71 E C -0.268 176.182 176.600 -0.250 0.000 1.039 71 E CA -0.066 56.087 56.400 -0.411 0.000 0.881 71 E CB 0.473 29.565 29.700 -1.014 0.000 0.970 71 E HN 0.373 nan 8.360 nan 0.000 0.486 72 V N 2.735 122.565 119.914 -0.140 0.000 2.470 72 V HA 0.048 4.168 4.120 -0.000 0.000 0.276 72 V C 1.292 177.393 176.094 0.012 0.000 1.040 72 V CA 0.260 62.560 62.300 -0.000 0.000 1.008 72 V CB 1.148 32.996 31.823 0.042 0.000 0.990 72 V HN -0.005 nan 8.190 nan 0.000 0.477 73 K N 2.072 122.491 120.400 0.033 0.000 2.399 73 K HA 0.163 4.483 4.320 -0.000 0.000 0.196 73 K C 0.498 177.066 176.600 -0.054 0.000 1.117 73 K CA 0.259 56.541 56.287 -0.008 0.000 0.965 73 K CB 0.499 32.995 32.500 -0.006 0.000 0.983 73 K HN 0.561 nan 8.250 nan 0.000 0.531 74 D N -0.347 120.006 120.400 -0.078 0.000 2.379 74 D HA 0.142 4.782 4.640 -0.000 0.000 0.208 74 D C -0.261 175.600 176.300 -0.732 0.000 1.065 74 D CA 0.233 54.015 54.000 -0.363 0.000 0.848 74 D CB 0.332 40.868 40.800 -0.439 0.000 0.949 74 D HN -0.029 nan 8.370 nan 0.000 0.509 75 F N 0.807 120.760 119.950 0.005 0.000 2.577 75 F HA 0.404 4.931 4.527 -0.000 0.000 0.318 75 F C 0.342 176.140 175.800 -0.004 0.000 1.065 75 F CA -1.102 56.901 58.000 0.005 0.000 0.929 75 F CB 2.072 41.080 39.000 0.014 0.000 1.237 75 F HN -0.378 nan 8.300 nan 0.000 0.468 76 K N 0.580 121.072 120.400 0.153 0.000 2.533 76 K HA 0.645 4.965 4.320 -0.000 0.000 0.272 76 K C -3.417 173.225 176.600 0.070 0.000 0.985 76 K CA -2.284 54.048 56.287 0.075 0.000 0.876 76 K CB 1.965 34.480 32.500 0.025 0.000 1.452 76 K HN 0.102 nan 8.250 nan 0.000 0.439 77 P HA -0.034 nan 4.420 nan 0.000 0.263 77 P C 0.604 177.924 177.300 0.033 0.000 1.175 77 P CA 1.888 65.005 63.100 0.027 0.000 0.761 77 P CB 0.443 32.149 31.700 0.010 0.000 0.794 78 G N 2.012 110.834 108.800 0.036 0.000 2.268 78 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.240 78 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.240 78 G C -0.005 174.926 174.900 0.052 0.000 1.010 78 G CA -0.229 44.894 45.100 0.037 0.000 0.618 78 G HN 0.517 nan 8.290 nan 0.000 0.516 79 D N 1.298 121.743 120.400 0.075 0.000 2.455 79 D HA 0.418 5.058 4.640 -0.000 0.000 0.241 79 D C 0.996 177.358 176.300 0.102 0.000 1.138 79 D CA 0.277 54.342 54.000 0.107 0.000 0.877 79 D CB 0.492 41.408 40.800 0.194 0.000 1.187 79 D HN 0.424 nan 8.370 nan 0.000 0.451 80 R N 0.789 121.346 120.500 0.096 0.000 2.297 80 R HA 0.503 4.843 4.340 -0.000 0.000 0.308 80 R C -0.417 175.947 176.300 0.106 0.000 1.029 80 R CA -0.755 55.396 56.100 0.085 0.000 0.929 80 R CB 1.220 31.560 30.300 0.067 0.000 1.046 80 R HN 0.242 nan 8.270 nan 0.000 0.461 81 V N 0.519 120.487 119.914 0.090 0.000 2.789 81 V HA 0.569 4.688 4.120 -0.000 0.000 0.311 81 V C -0.197 175.941 176.094 0.075 0.000 1.073 81 V CA -1.109 61.239 62.300 0.080 0.000 0.921 81 V CB 1.932 33.758 31.823 0.005 0.000 1.009 81 V HN 0.608 nan 8.190 nan 0.000 0.426 82 I N 3.638 124.248 120.570 0.068 0.000 2.352 82 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 82 I C -0.331 175.826 176.117 0.066 0.000 1.036 82 I CA -0.502 60.837 61.300 0.064 0.000 1.336 82 I CB 1.654 39.686 38.000 0.054 0.000 1.407 82 I HN 0.497 nan 8.210 nan 0.000 0.497 83 V N 8.927 128.898 119.914 0.094 0.000 2.328 83 V HA 0.284 4.404 4.120 -0.000 0.000 0.278 83 V C -2.004 174.165 176.094 0.126 0.000 1.021 83 V CA -1.828 60.554 62.300 0.137 0.000 0.838 83 V CB 0.858 32.813 31.823 0.220 0.000 0.999 83 V HN 0.582 nan 8.190 nan 0.000 0.447 84 P HA 0.063 nan 4.420 nan 0.000 0.268 84 P C 1.137 178.530 177.300 0.155 0.000 1.205 84 P CA -0.163 62.998 63.100 0.102 0.000 0.771 84 P CB 0.908 32.661 31.700 0.088 0.000 0.858 85 C N 0.883 120.257 119.300 0.124 0.000 2.419 85 C HA 0.000 4.460 4.460 -0.000 0.000 0.281 85 C C 1.005 176.104 174.990 0.183 0.000 1.336 85 C CA 0.500 59.642 59.018 0.206 0.000 1.770 85 C CB -1.825 25.978 27.740 0.104 0.000 1.929 85 C HN 0.493 nan 8.230 nan 0.000 0.509 86 T N 2.369 116.960 114.554 0.062 0.000 2.743 86 T HA 0.483 4.832 4.350 -0.000 0.000 0.292 86 T C 0.245 174.949 174.700 0.007 0.000 0.972 86 T CA 0.436 62.546 62.100 0.017 0.000 0.967 86 T CB 0.894 69.733 68.868 -0.048 0.000 0.926 86 T HN 0.639 nan 8.240 nan 0.000 0.459 87 T N 1.929 116.442 114.554 -0.067 0.000 3.327 87 T HA 0.448 4.798 4.350 -0.000 0.000 0.373 87 T C -2.962 171.657 174.700 -0.134 0.000 1.589 87 T CA -2.149 59.920 62.100 -0.052 0.000 1.497 87 T CB 0.493 69.292 68.868 -0.114 0.000 1.032 87 T HN 0.146 nan 8.240 nan 0.000 0.640 88 P HA 0.222 nan 4.420 nan 0.000 0.270 88 P C -0.367 176.626 177.300 -0.511 0.000 1.223 88 P CA -0.229 62.552 63.100 -0.532 0.000 0.785 88 P CB 0.504 31.547 31.700 -1.096 0.000 0.923 89 D N 1.242 121.414 120.400 -0.381 0.000 2.352 89 D HA 0.023 4.663 4.640 -0.000 0.000 0.245 89 D C 0.562 176.669 176.300 -0.321 0.000 1.224 89 D CA 0.125 53.987 54.000 -0.230 0.000 0.879 89 D CB 0.231 40.962 40.800 -0.116 0.000 1.057 89 D HN 0.446 nan 8.370 nan 0.000 0.491 90 W N 1.561 122.851 121.300 -0.017 0.000 2.467 90 W HA -0.028 4.631 4.660 -0.000 0.000 0.275 90 W C 1.238 177.744 176.519 -0.022 0.000 1.239 90 W CA -0.135 57.200 57.345 -0.017 0.000 1.266 90 W CB 0.183 29.633 29.460 -0.018 0.000 1.112 90 W HN -0.018 nan 8.180 nan 0.000 0.576 91 R N 1.588 122.156 120.500 0.112 0.000 3.701 91 R HA 0.161 4.500 4.340 -0.000 0.000 0.210 91 R C -0.206 176.100 176.300 0.011 0.000 1.598 91 R CA 0.043 56.173 56.100 0.051 0.000 1.427 91 R CB -0.464 29.842 30.300 0.010 0.000 1.339 91 R HN -0.115 nan 8.270 nan 0.000 0.720 92 S N -0.635 115.071 115.700 0.011 0.000 2.588 92 S HA 0.332 4.802 4.470 -0.000 0.000 0.275 92 S C 0.736 175.346 174.600 0.016 0.000 1.130 92 S CA -1.034 57.161 58.200 -0.007 0.000 0.855 92 S CB 1.323 64.496 63.200 -0.045 0.000 1.116 92 S HN 0.274 nan 8.310 nan 0.000 0.472 93 L N 0.580 121.814 121.223 0.017 0.000 2.156 93 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 93 L C 2.297 179.199 176.870 0.055 0.000 1.095 93 L CA 1.284 56.144 54.840 0.034 0.000 0.770 93 L CB -0.678 41.396 42.059 0.025 0.000 0.914 93 L HN 0.739 nan 8.230 nan 0.000 0.439 94 E N -0.067 120.164 120.200 0.053 0.000 2.110 94 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 94 E C 2.250 178.915 176.600 0.109 0.000 0.988 94 E CA 0.973 57.435 56.400 0.103 0.000 0.804 94 E CB -0.278 29.486 29.700 0.106 0.000 0.745 94 E HN 0.160 nan 8.360 nan 0.000 0.458 95 V N 1.177 121.116 119.914 0.043 0.000 2.343 95 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 95 V C 2.165 178.316 176.094 0.095 0.000 1.051 95 V CA 1.983 64.316 62.300 0.054 0.000 1.036 95 V CB -0.514 31.347 31.823 0.063 0.000 0.654 95 V HN 0.333 nan 8.190 nan 0.000 0.451 96 Q N -0.158 119.693 119.800 0.086 0.000 2.181 96 Q HA -0.168 4.172 4.340 -0.000 0.000 0.205 96 Q C 2.181 178.228 176.000 0.080 0.000 0.980 96 Q CA 1.693 57.542 55.803 0.077 0.000 0.862 96 Q CB -0.360 28.415 28.738 0.063 0.000 0.905 96 Q HN 0.674 nan 8.270 nan 0.000 0.429 97 A N 0.020 122.905 122.820 0.108 0.000 2.208 97 A HA 0.283 4.603 4.320 -0.000 0.000 0.209 97 A C 1.461 179.131 177.584 0.144 0.000 1.161 97 A CA 0.837 52.966 52.037 0.154 0.000 0.782 97 A CB -0.094 19.035 19.000 0.215 0.000 0.816 97 A HN 0.470 nan 8.150 nan 0.000 0.477 98 G N -2.408 106.411 108.800 0.032 0.000 2.134 98 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.209 98 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.209 98 G C -0.123 174.450 174.900 -0.544 0.000 0.993 98 G CA 0.050 45.025 45.100 -0.209 0.000 0.669 98 G HN 0.420 nan 8.290 nan 0.000 0.519 99 F N 1.359 121.347 119.950 0.064 0.000 2.531 99 F HA 0.348 4.875 4.527 -0.000 0.000 0.333 99 F C 1.622 177.399 175.800 -0.038 0.000 1.292 99 F CA -0.281 57.759 58.000 0.067 0.000 1.184 99 F CB 0.826 39.925 39.000 0.165 0.000 1.426 99 F HN 0.252 nan 8.300 nan 0.000 0.559 100 Q N -0.592 119.169 119.800 -0.064 0.000 2.197 100 Q HA -0.274 4.066 4.340 -0.000 0.000 0.207 100 Q C 1.192 177.014 176.000 -0.295 0.000 0.984 100 Q CA 1.869 57.494 55.803 -0.296 0.000 0.869 100 Q CB -0.296 28.192 28.738 -0.416 0.000 0.906 100 Q HN 0.498 nan 8.270 nan 0.000 0.426 101 Q N 0.001 119.650 119.800 -0.252 0.000 2.364 101 Q HA -0.063 4.277 4.340 -0.000 0.000 0.207 101 Q C 0.536 176.176 176.000 -0.600 0.000 0.970 101 Q CA 1.106 56.646 55.803 -0.438 0.000 0.888 101 Q CB 0.249 28.671 28.738 -0.528 0.000 0.951 101 Q HN 0.602 nan 8.270 nan 0.000 0.469 102 H N -0.982 118.103 119.070 0.025 0.000 2.492 102 H HA 0.236 4.792 4.556 -0.000 0.000 0.264 102 H C -0.255 175.057 175.328 -0.027 0.000 1.150 102 H CA -0.113 55.941 56.048 0.009 0.000 0.962 102 H CB 0.099 29.871 29.762 0.018 0.000 1.766 102 H HN 0.105 nan 8.280 nan 0.000 0.589 103 S N 1.676 117.346 115.700 -0.050 0.000 2.509 103 S HA -0.034 4.436 4.470 -0.000 0.000 0.287 103 S C 0.820 175.389 174.600 -0.053 0.000 1.248 103 S CA -0.391 57.756 58.200 -0.087 0.000 1.089 103 S CB 0.332 63.396 63.200 -0.227 0.000 0.900 103 S HN 0.463 nan 8.310 nan 0.000 0.496 104 N N 1.337 120.015 118.700 -0.036 0.000 2.800 104 N HA -0.128 4.611 4.740 -0.000 0.000 0.250 104 N C 0.308 175.785 175.510 -0.056 0.000 1.078 104 N CA 1.494 54.515 53.050 -0.049 0.000 0.804 104 N CB -1.614 36.833 38.487 -0.067 0.000 1.135 104 N HN 1.577 nan 8.380 nan 0.000 0.565 105 G N -0.639 108.151 108.800 -0.017 0.000 2.333 105 G HA2 0.120 4.080 3.960 -0.000 0.000 0.330 105 G HA3 0.120 4.080 3.960 -0.000 0.000 0.330 105 G C -0.550 174.383 174.900 0.055 0.000 1.465 105 G CA -0.305 44.783 45.100 -0.019 0.000 0.996 105 G HN 0.198 nan 8.290 nan 0.000 0.655 106 M N 1.620 121.236 119.600 0.026 0.000 2.290 106 M HA 0.275 4.755 4.480 -0.000 0.000 0.356 106 M C 1.420 177.835 176.300 0.191 0.000 1.448 106 M CA 0.781 56.132 55.300 0.086 0.000 0.993 106 M CB -0.398 32.181 32.600 -0.036 0.000 1.934 106 M HN 1.052 nan 8.290 nan 0.000 0.461 107 L N 2.752 124.234 121.223 0.432 0.000 5.051 107 L HA -0.334 4.006 4.340 -0.000 0.000 0.432 107 L C 1.240 178.210 176.870 0.167 0.000 1.055 107 L CA 0.658 55.656 54.840 0.264 0.000 1.095 107 L CB -2.321 39.870 42.059 0.219 0.000 1.957 107 L HN 0.893 nan 8.230 nan 0.000 0.727 108 A N 0.187 123.094 122.820 0.146 0.000 2.206 108 A HA 0.299 4.619 4.320 -0.000 0.000 0.211 108 A C 2.093 179.735 177.584 0.098 0.000 1.158 108 A CA 1.353 53.502 52.037 0.187 0.000 0.761 108 A CB -0.400 18.631 19.000 0.051 0.000 0.801 108 A HN 0.554 nan 8.150 nan 0.000 0.473 109 G N -1.298 107.485 108.800 -0.027 0.000 2.443 109 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.219 109 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.219 109 G C 0.483 175.342 174.900 -0.068 0.000 1.131 109 G CA 0.531 45.562 45.100 -0.116 0.000 0.775 109 G HN 0.617 nan 8.290 nan 0.000 0.547 110 W N 2.476 123.644 121.300 -0.220 0.000 2.360 110 W HA 0.555 5.215 4.660 -0.000 0.000 0.344 110 W C 0.815 177.083 176.519 -0.419 0.000 1.025 110 W CA -1.803 55.370 57.345 -0.286 0.000 1.480 110 W CB 0.476 29.775 29.460 -0.269 0.000 1.350 110 W HN -0.047 nan 8.180 nan 0.000 0.382 111 K N 3.943 123.941 120.400 -0.670 0.000 2.161 111 K HA 0.066 4.386 4.320 -0.000 0.000 0.205 111 K C 0.259 176.229 176.600 -1.050 0.000 1.035 111 K CA 0.175 55.728 56.287 -1.224 0.000 0.970 111 K CB -0.335 31.627 32.500 -0.898 0.000 0.866 111 K HN 0.006 nan 8.250 nan 0.000 0.461 112 F N 3.362 123.032 119.950 -0.466 0.000 2.569 112 F HA -0.144 4.383 4.527 -0.000 0.000 0.395 112 F C 1.261 176.907 175.800 -0.256 0.000 1.028 112 F CA 0.769 58.606 58.000 -0.271 0.000 1.158 112 F CB -0.546 38.407 39.000 -0.078 0.000 1.023 112 F HN 0.357 nan 8.300 nan 0.000 0.547 113 S N 0.864 116.508 115.700 -0.094 0.000 3.270 113 S HA -0.375 4.095 4.470 -0.000 0.000 0.293 113 S C 1.386 175.800 174.600 -0.311 0.000 1.278 113 S CA 1.210 59.357 58.200 -0.088 0.000 1.038 113 S CB -1.922 61.349 63.200 0.118 0.000 1.218 113 S HN 0.752 nan 8.310 nan 0.000 0.659 114 N N 1.984 120.145 118.700 -0.898 0.000 2.255 114 N HA 0.213 4.953 4.740 -0.000 0.000 0.192 114 N C 1.228 176.439 175.510 -0.498 0.000 1.049 114 N CA 1.762 54.140 53.050 -1.120 0.000 0.886 114 N CB -0.584 36.765 38.487 -1.897 0.000 1.064 114 N HN 0.859 nan 8.380 nan 0.000 0.457 115 F N -1.658 118.041 119.950 -0.418 0.000 2.831 115 F HA 0.543 5.070 4.527 -0.000 0.000 0.334 115 F C 0.349 176.045 175.800 -0.174 0.000 1.071 115 F CA -0.734 57.118 58.000 -0.247 0.000 1.172 115 F CB -0.201 38.666 39.000 -0.222 0.000 1.054 115 F HN -0.127 nan 8.300 nan 0.000 0.572 116 K N 1.879 121.990 120.400 -0.482 0.000 2.164 116 K HA 0.181 4.500 4.320 -0.000 0.000 0.258 116 K C -0.764 175.798 176.600 -0.063 0.000 0.951 116 K CA -0.724 55.436 56.287 -0.211 0.000 0.844 116 K CB 0.875 33.151 32.500 -0.374 0.000 1.099 116 K HN -0.115 nan 8.250 nan 0.000 0.435 117 D N 2.369 122.792 120.400 0.040 0.000 2.531 117 D HA -0.003 4.637 4.640 -0.000 0.000 0.239 117 D C 0.455 176.861 176.300 0.177 0.000 1.144 117 D CA 0.602 54.655 54.000 0.089 0.000 0.869 117 D CB 0.989 41.862 40.800 0.123 0.000 1.160 117 D HN 0.714 nan 8.370 nan 0.000 0.484 118 G N 0.330 109.160 108.800 0.050 0.000 2.509 118 G HA2 0.297 4.257 3.960 -0.000 0.000 0.269 118 G HA3 0.297 4.257 3.960 -0.000 0.000 0.269 118 G C 1.143 175.825 174.900 -0.362 0.000 1.416 118 G CA -0.102 44.910 45.100 -0.148 0.000 1.052 118 G HN 0.380 nan 8.290 nan 0.000 0.542 119 V N -3.101 116.381 119.914 -0.721 0.000 3.541 119 V HA 0.288 4.408 4.120 -0.000 0.000 0.267 119 V C 0.767 176.868 176.094 0.012 0.000 1.213 119 V CA 0.365 62.234 62.300 -0.719 0.000 1.149 119 V CB -0.752 30.431 31.823 -1.067 0.000 0.822 119 V HN 0.287 nan 8.190 nan 0.000 0.462 120 F N 3.013 122.949 119.950 -0.024 0.000 2.783 120 F HA 0.756 5.283 4.527 -0.000 0.000 0.338 120 F C 1.080 177.056 175.800 0.293 0.000 1.178 120 F CA -0.746 57.306 58.000 0.087 0.000 1.343 120 F CB -0.539 38.442 39.000 -0.032 0.000 1.496 120 F HN 0.308 nan 8.300 nan 0.000 0.583 121 G N -0.604 108.557 108.800 0.601 0.000 2.642 121 G HA2 0.334 4.294 3.960 -0.000 0.000 0.293 121 G HA3 0.334 4.294 3.960 -0.000 0.000 0.293 121 G C 0.403 175.523 174.900 0.368 0.000 1.341 121 G CA -0.547 44.901 45.100 0.581 0.000 0.916 121 G HN 0.176 nan 8.290 nan 0.000 0.474 122 E N -0.983 119.240 120.200 0.038 0.000 2.130 122 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 122 E C -0.358 175.838 176.600 -0.672 0.000 0.998 122 E CA 1.572 57.675 56.400 -0.494 0.000 0.806 122 E CB -0.040 29.372 29.700 -0.479 0.000 0.738 122 E HN 0.486 nan 8.360 nan 0.000 0.459 123 Y N -1.700 118.642 120.300 0.069 0.000 2.581 123 Y HA 0.411 4.961 4.550 -0.000 0.000 0.345 123 Y C -0.506 175.482 175.900 0.147 0.000 1.036 123 Y CA -1.551 56.550 58.100 0.002 0.000 1.042 123 Y CB 1.404 39.845 38.460 -0.032 0.000 1.289 123 Y HN -0.141 nan 8.280 nan 0.000 0.471 124 F N -1.642 118.454 119.950 0.243 0.000 2.664 124 F HA 0.667 5.194 4.527 -0.000 0.000 0.317 124 F C -1.244 174.725 175.800 0.283 0.000 1.108 124 F CA -1.360 56.769 58.000 0.216 0.000 0.957 124 F CB 1.489 40.519 39.000 0.049 0.000 1.365 124 F HN 0.562 nan 8.300 nan 0.000 0.475 125 H N 0.394 119.747 119.070 0.472 0.000 2.459 125 H HA 0.755 5.311 4.556 -0.000 0.000 0.332 125 H C -1.743 173.874 175.328 0.482 0.000 1.094 125 H CA -0.847 55.400 56.048 0.332 0.000 1.224 125 H CB 1.680 31.579 29.762 0.228 0.000 1.449 125 H HN 0.657 nan 8.280 nan 0.000 0.484 126 V N 6.646 126.639 119.914 0.131 0.000 2.384 126 V HA 0.118 4.238 4.120 -0.000 0.000 0.287 126 V C -0.107 175.933 176.094 -0.090 0.000 1.020 126 V CA -1.135 61.270 62.300 0.174 0.000 0.850 126 V CB 1.006 32.944 31.823 0.191 0.000 0.987 126 V HN 0.933 nan 8.190 nan 0.000 0.436 127 N N 3.340 122.095 118.700 0.091 0.000 2.513 127 N HA 0.018 4.758 4.740 -0.000 0.000 0.268 127 N C 0.049 175.626 175.510 0.111 0.000 1.180 127 N CA -0.162 52.966 53.050 0.129 0.000 0.948 127 N CB 0.827 39.421 38.487 0.177 0.000 1.083 127 N HN 0.705 nan 8.380 nan 0.000 0.455 128 D N 0.493 120.980 120.400 0.145 0.000 3.003 128 D HA -0.206 4.434 4.640 -0.000 0.000 0.223 128 D C 1.086 177.472 176.300 0.143 0.000 1.204 128 D CA 0.742 54.855 54.000 0.188 0.000 0.828 128 D CB -0.766 40.168 40.800 0.223 0.000 0.918 128 D HN 0.719 nan 8.370 nan 0.000 0.401 129 A N 2.401 125.277 122.820 0.092 0.000 1.903 129 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 129 A C 1.897 179.511 177.584 0.049 0.000 1.191 129 A CA 2.043 54.081 52.037 0.003 0.000 0.638 129 A CB -0.159 18.843 19.000 0.003 0.000 0.823 129 A HN 0.493 nan 8.150 nan 0.000 0.451 130 D N -1.060 119.476 120.400 0.227 0.000 2.263 130 D HA -0.075 4.564 4.640 -0.000 0.000 0.208 130 D C 1.673 178.095 176.300 0.203 0.000 0.971 130 D CA 0.960 55.160 54.000 0.333 0.000 0.867 130 D CB -0.108 40.834 40.800 0.238 0.000 0.929 130 D HN 0.346 nan 8.370 nan 0.000 0.492 131 M N -0.597 119.062 119.600 0.098 0.000 2.414 131 M HA 0.097 4.577 4.480 -0.000 0.000 0.251 131 M C 0.498 176.817 176.300 0.032 0.000 1.116 131 M CA 0.413 55.681 55.300 -0.052 0.000 1.056 131 M CB 0.289 32.784 32.600 -0.176 0.000 1.388 131 M HN -0.128 nan 8.290 nan 0.000 0.487 132 N N 0.200 118.957 118.700 0.094 0.000 2.194 132 N HA 0.365 5.105 4.740 -0.000 0.000 0.231 132 N C -0.490 175.025 175.510 0.009 0.000 1.247 132 N CA 0.153 53.280 53.050 0.128 0.000 0.884 132 N CB 1.859 40.455 38.487 0.183 0.000 1.146 132 N HN 0.236 nan 8.380 nan 0.000 0.516 133 L N 0.188 121.321 121.223 -0.150 0.000 2.333 133 L HA 0.862 5.202 4.340 -0.000 0.000 0.263 133 L C -0.539 176.257 176.870 -0.123 0.000 1.014 133 L CA -1.040 53.606 54.840 -0.324 0.000 0.820 133 L CB 2.178 43.657 42.059 -0.967 0.000 1.352 133 L HN -0.145 nan 8.230 nan 0.000 0.421 134 A N 1.971 124.790 122.820 -0.002 0.000 2.414 134 A HA 0.686 5.006 4.320 -0.000 0.000 0.306 134 A C -0.750 176.966 177.584 0.221 0.000 1.054 134 A CA -0.592 51.556 52.037 0.184 0.000 0.724 134 A CB 1.253 20.322 19.000 0.114 0.000 1.267 134 A HN 0.461 nan 8.150 nan 0.000 0.418 135 I N 2.218 122.968 120.570 0.301 0.000 2.598 135 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 135 I C 0.261 176.448 176.117 0.118 0.000 1.140 135 I CA -0.053 61.377 61.300 0.217 0.000 1.420 135 I CB 0.442 38.534 38.000 0.153 0.000 1.387 135 I HN 0.637 nan 8.210 nan 0.000 0.553 136 L N 10.486 131.767 121.223 0.098 0.000 2.418 136 L HA 0.324 4.664 4.340 -0.000 0.000 0.274 136 L C -2.122 174.776 176.870 0.046 0.000 1.135 136 L CA -1.001 53.877 54.840 0.064 0.000 0.870 136 L CB 0.117 42.213 42.059 0.061 0.000 1.154 136 L HN 0.364 nan 8.230 nan 0.000 0.462 137 P HA 0.008 nan 4.420 nan 0.000 0.266 137 P C 0.174 177.483 177.300 0.015 0.000 1.195 137 P CA -0.070 63.038 63.100 0.012 0.000 0.768 137 P CB 0.534 32.229 31.700 -0.008 0.000 0.838 138 K N 1.947 122.354 120.400 0.012 0.000 2.063 138 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 138 K C 0.399 177.007 176.600 0.013 0.000 1.048 138 K CA 1.717 58.013 56.287 0.014 0.000 0.928 138 K CB -0.103 32.404 32.500 0.010 0.000 0.713 138 K HN 0.388 nan 8.250 nan 0.000 0.442 139 D N 0.067 120.471 120.400 0.007 0.000 2.340 139 D HA 0.016 4.656 4.640 -0.000 0.000 0.217 139 D C 0.103 176.407 176.300 0.008 0.000 1.081 139 D CA 0.174 54.178 54.000 0.007 0.000 0.842 139 D CB 0.186 40.987 40.800 0.003 0.000 0.934 139 D HN 0.277 nan 8.370 nan 0.000 0.511 140 M N 2.063 121.669 119.600 0.009 0.000 2.143 140 M HA 0.243 4.723 4.480 -0.000 0.000 0.348 140 M C -2.444 173.866 176.300 0.018 0.000 1.375 140 M CA -1.467 53.840 55.300 0.011 0.000 1.124 140 M CB 0.985 33.591 32.600 0.009 0.000 1.669 140 M HN -0.345 nan 8.290 nan 0.000 0.469 141 P HA -0.035 nan 4.420 nan 0.000 0.262 141 P C 0.459 177.773 177.300 0.023 0.000 1.182 141 P CA 0.133 63.245 63.100 0.020 0.000 0.761 141 P CB 0.481 32.191 31.700 0.017 0.000 0.795 142 L N 2.611 123.851 121.223 0.028 0.000 2.042 142 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 142 L C 2.391 179.276 176.870 0.026 0.000 1.076 142 L CA 1.645 56.505 54.840 0.032 0.000 0.749 142 L CB -0.701 41.382 42.059 0.040 0.000 0.893 142 L HN 0.534 nan 8.230 nan 0.000 0.432 143 E N 0.147 120.357 120.200 0.018 0.000 2.150 143 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 143 E C 1.455 178.064 176.600 0.014 0.000 0.985 143 E CA 1.305 57.712 56.400 0.011 0.000 0.814 143 E CB -0.496 29.202 29.700 -0.002 0.000 0.752 143 E HN 0.500 nan 8.360 nan 0.000 0.466 144 N N 1.963 120.673 118.700 0.017 0.000 2.135 144 N HA -0.025 4.715 4.740 -0.000 0.000 0.186 144 N C 1.977 177.494 175.510 0.013 0.000 1.027 144 N CA 1.908 54.970 53.050 0.020 0.000 0.849 144 N CB -0.726 37.777 38.487 0.026 0.000 1.002 144 N HN 0.349 nan 8.380 nan 0.000 0.425 145 A N 0.933 123.762 122.820 0.015 0.000 1.917 145 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 145 A C 2.403 179.993 177.584 0.010 0.000 1.182 145 A CA 1.641 53.687 52.037 0.014 0.000 0.633 145 A CB -0.962 18.053 19.000 0.025 0.000 0.819 145 A HN 0.125 nan 8.150 nan 0.000 0.448 146 V N 0.001 119.923 119.914 0.013 0.000 2.490 146 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 146 V C 2.501 178.590 176.094 -0.009 0.000 1.061 146 V CA 1.837 64.143 62.300 0.009 0.000 1.064 146 V CB -0.700 31.133 31.823 0.016 0.000 0.670 146 V HN 0.531 nan 8.190 nan 0.000 0.461 147 M N -0.913 118.678 119.600 -0.014 0.000 2.460 147 M HA -0.015 4.465 4.480 -0.000 0.000 0.263 147 M C 2.063 178.320 176.300 -0.071 0.000 1.071 147 M CA 1.491 56.770 55.300 -0.035 0.000 1.096 147 M CB -0.924 31.662 32.600 -0.024 0.000 1.408 147 M HN 0.334 nan 8.290 nan 0.000 0.463 148 I N 0.315 120.848 120.570 -0.061 0.000 2.394 148 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 148 I C 2.382 178.456 176.117 -0.071 0.000 1.136 148 I CA 1.713 62.962 61.300 -0.085 0.000 1.425 148 I CB -0.690 37.283 38.000 -0.045 0.000 1.079 148 I HN 0.367 nan 8.210 nan 0.000 0.425 149 T N -3.171 111.362 114.554 -0.036 0.000 2.995 149 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 149 T C 1.319 176.008 174.700 -0.018 0.000 1.091 149 T CA 1.539 63.633 62.100 -0.009 0.000 1.128 149 T CB 0.133 69.007 68.868 0.011 0.000 0.891 149 T HN 0.346 nan 8.240 nan 0.000 0.492 150 D N -0.822 119.552 120.400 -0.043 0.000 2.548 150 D HA 0.147 4.787 4.640 -0.000 0.000 0.223 150 D C 1.817 178.069 176.300 -0.080 0.000 1.346 150 D CA -0.002 53.968 54.000 -0.051 0.000 1.318 150 D CB -0.316 40.490 40.800 0.009 0.000 1.669 150 D HN 0.042 nan 8.370 nan 0.000 0.416 151 M N 0.663 120.216 119.600 -0.078 0.000 2.086 151 M HA -0.039 4.441 4.480 -0.000 0.000 0.261 151 M C 2.408 178.616 176.300 -0.154 0.000 1.067 151 M CA 1.296 56.542 55.300 -0.090 0.000 1.116 151 M CB -1.055 31.501 32.600 -0.072 0.000 1.348 151 M HN 0.243 nan 8.290 nan 0.000 0.407 152 M N -0.671 118.783 119.600 -0.244 0.000 2.077 152 M HA -0.195 4.284 4.480 -0.000 0.000 0.261 152 M C 2.328 178.355 176.300 -0.456 0.000 1.070 152 M CA 2.009 57.002 55.300 -0.511 0.000 1.125 152 M CB -0.275 31.991 32.600 -0.555 0.000 1.339 152 M HN 0.336 nan 8.290 nan 0.000 0.409 153 T N -0.444 113.967 114.554 -0.238 0.000 2.746 153 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 153 T C 1.480 176.179 174.700 -0.002 0.000 1.039 153 T CA 2.203 64.241 62.100 -0.103 0.000 1.142 153 T CB -0.278 68.543 68.868 -0.077 0.000 0.866 153 T HN 0.522 nan 8.240 nan 0.000 0.444 154 T N 0.394 114.931 114.554 -0.027 0.000 2.732 154 T HA 0.086 4.436 4.350 -0.000 0.000 0.261 154 T C 2.059 176.820 174.700 0.102 0.000 1.040 154 T CA 1.217 63.336 62.100 0.032 0.000 1.145 154 T CB -1.051 67.800 68.868 -0.028 0.000 0.866 154 T HN 0.507 nan 8.240 nan 0.000 0.427 155 G N 1.110 109.951 108.800 0.068 0.000 2.446 155 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 155 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 155 G C 1.272 176.342 174.900 0.282 0.000 1.168 155 G CA 0.513 45.692 45.100 0.131 0.000 0.771 155 G HN 0.357 nan 8.290 nan 0.000 0.551 156 F N 0.518 120.479 119.950 0.018 0.000 2.161 156 F HA -0.027 4.500 4.527 0.000 0.000 0.300 156 F C 2.299 178.155 175.800 0.093 0.000 1.089 156 F CA 0.872 58.895 58.000 0.038 0.000 1.282 156 F CB -1.086 37.936 39.000 0.037 0.000 1.010 156 F HN 0.333 nan 8.300 nan 0.000 0.485 157 H N -0.503 118.678 119.070 0.185 0.000 2.423 157 H HA -0.083 4.473 4.556 -0.000 0.000 0.297 157 H C 2.394 177.773 175.328 0.085 0.000 1.075 157 H CA 0.907 57.021 56.048 0.109 0.000 1.342 157 H CB -0.199 29.608 29.762 0.075 0.000 1.395 157 H HN 0.314 nan 8.280 nan 0.000 0.530 158 G N 0.281 109.122 108.800 0.068 0.000 2.440 158 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 158 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 158 G C 1.893 176.782 174.900 -0.018 0.000 1.154 158 G CA 0.863 45.961 45.100 -0.004 0.000 0.767 158 G HN 0.506 nan 8.290 nan 0.000 0.552 159 A N 0.844 123.670 122.820 0.009 0.000 1.902 159 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 159 A C 2.160 179.724 177.584 -0.033 0.000 1.181 159 A CA 1.970 53.992 52.037 -0.025 0.000 0.623 159 A CB -0.398 18.560 19.000 -0.071 0.000 0.818 159 A HN 0.470 nan 8.150 nan 0.000 0.443 160 E N -0.102 120.088 120.200 -0.016 0.000 2.031 160 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 160 E C 1.905 178.473 176.600 -0.052 0.000 0.994 160 E CA 1.306 57.702 56.400 -0.008 0.000 0.800 160 E CB -0.345 29.406 29.700 0.084 0.000 0.752 160 E HN 0.615 nan 8.360 nan 0.000 0.447 161 L N 0.553 121.687 121.223 -0.149 0.000 2.187 161 L HA -0.168 4.171 4.340 -0.000 0.000 0.213 161 L C 2.427 179.272 176.870 -0.041 0.000 1.100 161 L CA 0.778 55.542 54.840 -0.126 0.000 0.765 161 L CB -0.388 41.549 42.059 -0.205 0.000 0.904 161 L HN 0.155 nan 8.230 nan 0.000 0.437 162 A N -1.331 121.470 122.820 -0.031 0.000 2.172 162 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 162 A C 0.558 178.145 177.584 0.004 0.000 1.154 162 A CA 0.711 52.746 52.037 -0.004 0.000 0.701 162 A CB -0.267 18.730 19.000 -0.005 0.000 0.789 162 A HN 0.497 nan 8.150 nan 0.000 0.465 163 D N -0.950 119.449 120.400 -0.000 0.000 2.737 163 D HA -0.147 4.493 4.640 -0.000 0.000 0.238 163 D C -0.357 175.945 176.300 0.002 0.000 1.157 163 D CA 0.832 54.836 54.000 0.006 0.000 0.694 163 D CB -1.584 39.226 40.800 0.017 0.000 1.021 163 D HN 0.583 nan 8.370 nan 0.000 0.420 164 I N 0.830 121.396 120.570 -0.006 0.000 2.496 164 I HA -0.021 4.149 4.170 -0.000 0.000 0.285 164 I C 1.323 177.435 176.117 -0.009 0.000 1.080 164 I CA -0.053 61.242 61.300 -0.008 0.000 1.404 164 I CB 0.622 38.610 38.000 -0.019 0.000 1.403 164 I HN -0.126 nan 8.210 nan 0.000 0.539 165 E N 6.105 126.302 120.200 -0.006 0.000 2.349 165 E HA 0.317 4.667 4.350 -0.000 0.000 0.265 165 E C -0.310 176.283 176.600 -0.011 0.000 1.064 165 E CA -0.714 55.681 56.400 -0.008 0.000 0.886 165 E CB 1.178 30.874 29.700 -0.006 0.000 1.036 165 E HN 0.427 nan 8.360 nan 0.000 0.413 166 L N 1.128 122.344 121.223 -0.012 0.000 2.559 166 L HA 0.044 4.384 4.340 -0.000 0.000 0.274 166 L C 1.411 178.275 176.870 -0.010 0.000 1.205 166 L CA 0.971 55.803 54.840 -0.013 0.000 0.907 166 L CB -0.286 41.765 42.059 -0.013 0.000 1.153 166 L HN 0.923 nan 8.230 nan 0.000 0.490 167 G N 2.086 110.880 108.800 -0.010 0.000 2.175 167 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 167 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 167 G C 0.428 175.326 174.900 -0.004 0.000 0.982 167 G CA -0.074 45.022 45.100 -0.007 0.000 0.641 167 G HN 0.969 nan 8.290 nan 0.000 0.527 168 A N 0.028 122.845 122.820 -0.004 0.000 2.466 168 A HA 0.597 4.917 4.320 -0.000 0.000 0.238 168 A C 0.752 178.337 177.584 0.002 0.000 1.074 168 A CA 1.376 53.412 52.037 -0.000 0.000 0.774 168 A CB 0.285 19.285 19.000 -0.000 0.000 1.015 168 A HN 0.797 nan 8.150 nan 0.000 0.498 169 T N 1.639 116.198 114.554 0.007 0.000 2.744 169 T HA 0.499 4.849 4.350 -0.000 0.000 0.291 169 T C -0.373 174.336 174.700 0.015 0.000 0.957 169 T CA -0.159 61.947 62.100 0.011 0.000 1.002 169 T CB 0.588 69.464 68.868 0.013 0.000 0.919 169 T HN 0.450 nan 8.240 nan 0.000 0.468 170 V N 2.544 122.467 119.914 0.016 0.000 2.604 170 V HA 0.784 4.904 4.120 -0.000 0.000 0.305 170 V C 0.039 176.149 176.094 0.026 0.000 1.043 170 V CA -1.158 61.154 62.300 0.019 0.000 0.888 170 V CB 1.772 33.602 31.823 0.012 0.000 0.995 170 V HN 1.023 nan 8.190 nan 0.000 0.429 171 A N 4.025 126.864 122.820 0.031 0.000 2.305 171 A HA 0.837 5.157 4.320 -0.000 0.000 0.322 171 A C -0.704 176.904 177.584 0.039 0.000 1.187 171 A CA -0.513 51.547 52.037 0.037 0.000 0.825 171 A CB 1.300 20.325 19.000 0.041 0.000 1.164 171 A HN 0.715 nan 8.150 nan 0.000 0.498 172 V N 3.855 123.795 119.914 0.043 0.000 2.378 172 V HA 0.290 4.410 4.120 -0.000 0.000 0.288 172 V C -0.363 175.759 176.094 0.047 0.000 1.016 172 V CA -0.186 62.140 62.300 0.044 0.000 0.840 172 V CB 1.139 32.990 31.823 0.047 0.000 0.994 172 V HN 0.733 nan 8.190 nan 0.000 0.431 173 L N 5.225 126.474 121.223 0.044 0.000 2.270 173 L HA 0.774 5.114 4.340 -0.000 0.000 0.286 173 L C 0.752 177.641 176.870 0.032 0.000 1.059 173 L CA -0.135 54.730 54.840 0.043 0.000 0.839 173 L CB 0.768 42.855 42.059 0.047 0.000 1.221 173 L HN 0.928 nan 8.230 nan 0.000 0.431 174 G N 3.827 112.648 108.800 0.035 0.000 3.225 174 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 174 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 174 G C -0.480 174.443 174.900 0.039 0.000 1.105 174 G CA -0.402 44.714 45.100 0.028 0.000 0.831 174 G HN 0.826 nan 8.290 nan 0.000 0.578 175 I N 0.691 121.290 120.570 0.049 0.000 3.326 175 I HA 0.562 4.732 4.170 -0.000 0.000 0.336 175 I C 0.989 177.142 176.117 0.060 0.000 1.543 175 I CA -0.244 61.095 61.300 0.064 0.000 1.013 175 I CB 0.324 38.373 38.000 0.082 0.000 1.468 175 I HN 0.748 nan 8.210 nan 0.000 0.515 176 G N 2.530 111.354 108.800 0.039 0.000 2.647 176 G HA2 0.216 4.176 3.960 -0.000 0.000 0.271 176 G HA3 0.216 4.176 3.960 -0.000 0.000 0.271 176 G C -1.250 173.672 174.900 0.037 0.000 1.300 176 G CA -0.591 44.528 45.100 0.032 0.000 0.997 176 G HN 0.210 nan 8.290 nan 0.000 0.533 177 P HA -0.103 nan 4.420 nan 0.000 0.218 177 P C 1.995 179.295 177.300 0.000 0.000 1.148 177 P CA 0.730 63.845 63.100 0.025 0.000 0.822 177 P CB 0.011 31.720 31.700 0.015 0.000 0.784 178 V N 0.647 120.560 119.914 -0.001 0.000 2.307 178 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 178 V C 2.861 178.962 176.094 0.012 0.000 1.045 178 V CA 2.505 64.803 62.300 -0.003 0.000 1.024 178 V CB -1.873 29.948 31.823 -0.003 0.000 0.651 178 V HN 0.165 nan 8.190 nan 0.000 0.449 179 G N -0.398 108.414 108.800 0.020 0.000 2.422 179 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 179 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 179 G C 1.591 176.516 174.900 0.042 0.000 1.146 179 G CA 0.857 45.977 45.100 0.034 0.000 0.769 179 G HN 0.461 nan 8.290 nan 0.000 0.547 180 L N -0.058 121.190 121.223 0.043 0.000 2.046 180 L HA -0.069 4.270 4.340 -0.000 0.000 0.208 180 L C 3.018 179.814 176.870 -0.123 0.000 1.077 180 L CA 0.812 55.679 54.840 0.044 0.000 0.747 180 L CB -0.304 41.827 42.059 0.120 0.000 0.896 180 L HN 0.162 nan 8.230 nan 0.000 0.432 181 M N -0.815 118.719 119.600 -0.109 0.000 2.319 181 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 181 M C 2.484 178.863 176.300 0.131 0.000 1.068 181 M CA 1.431 56.696 55.300 -0.058 0.000 1.118 181 M CB -1.098 31.454 32.600 -0.080 0.000 1.395 181 M HN 0.277 nan 8.290 nan 0.000 0.435 182 A N -0.080 122.787 122.820 0.079 0.000 1.930 182 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 182 A C 2.413 180.020 177.584 0.038 0.000 1.175 182 A CA 1.370 53.452 52.037 0.074 0.000 0.627 182 A CB -0.841 18.192 19.000 0.054 0.000 0.815 182 A HN 0.262 nan 8.150 nan 0.000 0.443 183 V N -0.033 119.905 119.914 0.040 0.000 2.255 183 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 183 V C 3.088 179.202 176.094 0.033 0.000 1.051 183 V CA 2.142 64.473 62.300 0.052 0.000 1.018 183 V CB -1.257 30.630 31.823 0.107 0.000 0.641 183 V HN 0.615 nan 8.190 nan 0.000 0.445 184 A N 0.258 123.089 122.820 0.019 0.000 1.902 184 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 184 A C 2.397 179.912 177.584 -0.116 0.000 1.181 184 A CA 2.019 54.068 52.037 0.019 0.000 0.623 184 A CB -1.216 17.778 19.000 -0.011 0.000 0.818 184 A HN 0.555 nan 8.150 nan 0.000 0.443 185 G N -0.613 108.074 108.800 -0.188 0.000 2.402 185 G HA2 0.038 3.998 3.960 -0.000 0.000 0.216 185 G HA3 0.038 3.998 3.960 -0.000 0.000 0.216 185 G C 1.753 176.486 174.900 -0.278 0.000 1.162 185 G CA 1.371 46.148 45.100 -0.539 0.000 0.777 185 G HN 0.785 nan 8.290 nan 0.000 0.539 186 A N 0.738 123.483 122.820 -0.125 0.000 1.908 186 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 186 A C 2.218 179.756 177.584 -0.077 0.000 1.181 186 A CA 2.172 54.163 52.037 -0.077 0.000 0.627 186 A CB -0.461 18.523 19.000 -0.027 0.000 0.818 186 A HN 0.382 nan 8.150 nan 0.000 0.445 187 K N -0.383 119.977 120.400 -0.067 0.000 2.097 187 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 187 K C 1.297 177.849 176.600 -0.081 0.000 1.049 187 K CA 1.279 57.534 56.287 -0.053 0.000 0.933 187 K CB -0.272 32.212 32.500 -0.026 0.000 0.717 187 K HN 0.501 nan 8.250 nan 0.000 0.442 188 L N 0.793 121.930 121.223 -0.143 0.000 2.645 188 L HA 0.059 4.399 4.340 -0.000 0.000 0.235 188 L C 1.477 178.256 176.870 -0.152 0.000 1.150 188 L CA 0.003 54.747 54.840 -0.160 0.000 0.911 188 L CB 0.068 41.972 42.059 -0.257 0.000 1.077 188 L HN 0.002 nan 8.230 nan 0.000 0.438 189 R N 0.031 120.457 120.500 -0.124 0.000 2.508 189 R HA 0.259 4.599 4.340 -0.000 0.000 0.300 189 R C 1.008 177.275 176.300 -0.055 0.000 0.970 189 R CA 0.544 56.593 56.100 -0.086 0.000 1.102 189 R CB 0.896 31.146 30.300 -0.084 0.000 1.246 189 R HN 0.294 nan 8.270 nan 0.000 0.539 190 G N 0.995 109.764 108.800 -0.051 0.000 2.132 190 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.234 190 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.234 190 G C 0.326 175.211 174.900 -0.026 0.000 0.989 190 G CA 0.147 45.226 45.100 -0.034 0.000 0.676 190 G HN 0.498 nan 8.290 nan 0.000 0.522 191 A N -0.127 122.677 122.820 -0.028 0.000 2.531 191 A HA 0.619 4.939 4.320 -0.000 0.000 0.236 191 A C 1.619 179.196 177.584 -0.011 0.000 1.062 191 A CA 1.498 53.525 52.037 -0.017 0.000 0.760 191 A CB 0.241 19.232 19.000 -0.014 0.000 0.995 191 A HN 1.604 nan 8.150 nan 0.000 0.501 192 G N 1.051 109.847 108.800 -0.006 0.000 2.535 192 G HA2 0.142 4.102 3.960 -0.000 0.000 0.210 192 G HA3 0.142 4.102 3.960 -0.000 0.000 0.210 192 G C 0.738 175.639 174.900 0.002 0.000 1.593 192 G CA 0.030 45.129 45.100 -0.003 0.000 0.948 192 G HN 0.888 nan 8.290 nan 0.000 0.476 193 R N 0.254 120.757 120.500 0.006 0.000 2.489 193 R HA 0.337 4.677 4.340 -0.000 0.000 0.287 193 R C -0.828 175.481 176.300 0.014 0.000 1.053 193 R CA 0.095 56.201 56.100 0.010 0.000 1.036 193 R CB -0.024 30.283 30.300 0.012 0.000 0.966 193 R HN 0.243 nan 8.270 nan 0.000 0.432 194 I N 6.780 127.362 120.570 0.019 0.000 2.439 194 I HA 0.266 4.436 4.170 -0.000 0.000 0.285 194 I C -0.379 175.757 176.117 0.033 0.000 1.021 194 I CA -0.595 60.720 61.300 0.025 0.000 1.091 194 I CB 1.816 39.833 38.000 0.028 0.000 1.242 194 I HN 0.510 nan 8.210 nan 0.000 0.439 195 I N 5.996 126.587 120.570 0.034 0.000 2.307 195 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 195 I C 0.417 176.562 176.117 0.046 0.000 1.021 195 I CA -0.314 61.009 61.300 0.039 0.000 1.224 195 I CB 1.362 39.384 38.000 0.036 0.000 1.376 195 I HN 0.575 nan 8.210 nan 0.000 0.470 196 A N 6.812 129.664 122.820 0.053 0.000 2.292 196 A HA 0.698 5.018 4.320 -0.000 0.000 0.319 196 A C -0.408 177.214 177.584 0.063 0.000 1.206 196 A CA -0.456 51.618 52.037 0.061 0.000 0.835 196 A CB 0.944 19.987 19.000 0.072 0.000 1.164 196 A HN 0.470 nan 8.150 nan 0.000 0.505 197 V N 2.426 122.379 119.914 0.066 0.000 2.328 197 V HA 0.778 4.898 4.120 -0.000 0.000 0.278 197 V C 0.639 176.783 176.094 0.084 0.000 1.021 197 V CA 0.565 62.911 62.300 0.076 0.000 0.838 197 V CB 0.529 32.395 31.823 0.072 0.000 0.999 197 V HN 1.460 nan 8.190 nan 0.000 0.447 198 G N 2.962 111.822 108.800 0.100 0.000 2.338 198 G HA2 0.467 4.427 3.960 -0.000 0.000 0.295 198 G HA3 0.467 4.427 3.960 -0.000 0.000 0.295 198 G C -0.126 174.842 174.900 0.113 0.000 1.461 198 G CA 0.200 45.367 45.100 0.111 0.000 0.817 198 G HN 0.787 nan 8.290 nan 0.000 0.556 199 S N -1.255 114.519 115.700 0.123 0.000 2.679 199 S HA 0.255 4.725 4.470 -0.000 0.000 0.258 199 S C 0.601 175.242 174.600 0.069 0.000 1.068 199 S CA -0.306 57.951 58.200 0.095 0.000 1.115 199 S CB 0.310 63.585 63.200 0.125 0.000 1.078 199 S HN 0.595 nan 8.310 nan 0.000 0.603 200 R N 2.458 123.001 120.500 0.072 0.000 2.351 200 R HA 0.233 4.573 4.340 -0.000 0.000 0.318 200 R C -2.014 174.313 176.300 0.045 0.000 1.055 200 R CA -1.450 54.683 56.100 0.055 0.000 0.968 200 R CB 0.040 30.372 30.300 0.053 0.000 0.974 200 R HN 0.173 nan 8.270 nan 0.000 0.439 201 P HA -0.232 nan 4.420 nan 0.000 0.216 201 P C 1.405 178.722 177.300 0.029 0.000 1.153 201 P CA 0.809 63.926 63.100 0.027 0.000 0.858 201 P CB 0.188 31.898 31.700 0.017 0.000 0.789 202 V N -0.825 119.106 119.914 0.029 0.000 2.407 202 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 202 V C 2.054 178.173 176.094 0.042 0.000 1.055 202 V CA 2.171 64.487 62.300 0.028 0.000 1.049 202 V CB -1.108 30.734 31.823 0.032 0.000 0.662 202 V HN 0.187 nan 8.190 nan 0.000 0.455 203 C N -1.041 118.292 119.300 0.055 0.000 2.466 203 C HA -0.029 4.431 4.460 -0.000 0.000 0.278 203 C C 2.603 177.643 174.990 0.083 0.000 1.288 203 C CA 0.878 59.942 59.018 0.076 0.000 1.722 203 C CB -0.792 26.992 27.740 0.074 0.000 2.017 203 C HN 0.488 nan 8.230 nan 0.000 0.488 204 V N 1.527 121.481 119.914 0.067 0.000 2.287 204 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 204 V C 2.175 178.307 176.094 0.063 0.000 1.053 204 V CA 2.318 64.657 62.300 0.065 0.000 1.027 204 V CB -0.738 31.114 31.823 0.049 0.000 0.646 204 V HN 0.474 nan 8.190 nan 0.000 0.447 205 D N 0.340 120.767 120.400 0.044 0.000 2.133 205 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 205 D C 2.205 178.530 176.300 0.042 0.000 0.997 205 D CA 1.814 55.833 54.000 0.031 0.000 0.840 205 D CB -0.325 40.477 40.800 0.002 0.000 0.947 205 D HN 0.465 nan 8.370 nan 0.000 0.452 206 A N 0.864 123.714 122.820 0.050 0.000 1.930 206 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 206 A C 2.313 180.006 177.584 0.182 0.000 1.175 206 A CA 2.036 54.111 52.037 0.063 0.000 0.627 206 A CB -0.612 18.472 19.000 0.140 0.000 0.815 206 A HN 0.233 nan 8.150 nan 0.000 0.443 207 A N 0.137 123.073 122.820 0.193 0.000 1.877 207 A HA -0.181 4.138 4.320 -0.000 0.000 0.216 207 A C 2.101 179.783 177.584 0.164 0.000 1.186 207 A CA 1.878 54.042 52.037 0.212 0.000 0.620 207 A CB -0.475 18.611 19.000 0.144 0.000 0.822 207 A HN 0.541 nan 8.150 nan 0.000 0.443 208 K N -1.732 118.735 120.400 0.112 0.000 2.063 208 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 208 K C 1.978 178.619 176.600 0.069 0.000 1.048 208 K CA 1.763 58.098 56.287 0.079 0.000 0.928 208 K CB -0.433 32.105 32.500 0.064 0.000 0.713 208 K HN 0.598 nan 8.250 nan 0.000 0.442 209 Y N 0.270 120.526 120.300 -0.072 0.000 2.165 209 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 209 Y C 1.619 177.448 175.900 -0.118 0.000 1.155 209 Y CA 1.584 59.584 58.100 -0.167 0.000 1.164 209 Y CB -0.166 38.088 38.460 -0.344 0.000 0.978 209 Y HN 0.048 nan 8.280 nan 0.000 0.513 210 Y N -0.549 119.767 120.300 0.027 0.000 2.546 210 Y HA 0.237 4.787 4.550 -0.000 0.000 0.287 210 Y C 1.968 177.836 175.900 -0.053 0.000 1.158 210 Y CA 0.609 58.691 58.100 -0.029 0.000 1.307 210 Y CB 0.200 38.724 38.460 0.105 0.000 1.036 210 Y HN 0.282 nan 8.280 nan 0.000 0.532 211 G N -1.406 107.443 108.800 0.083 0.000 2.370 211 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.174 211 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.174 211 G C 0.189 175.116 174.900 0.045 0.000 1.002 211 G CA -0.451 44.671 45.100 0.037 0.000 0.730 211 G HN 0.443 nan 8.290 nan 0.000 0.497 212 A N 1.194 124.056 122.820 0.070 0.000 2.548 212 A HA 0.542 4.862 4.320 -0.000 0.000 0.247 212 A C 1.619 179.227 177.584 0.040 0.000 1.067 212 A CA 1.709 53.781 52.037 0.059 0.000 0.757 212 A CB 0.197 19.243 19.000 0.076 0.000 0.996 212 A HN 1.356 nan 8.150 nan 0.000 0.504 213 T N -0.597 113.976 114.554 0.031 0.000 3.037 213 T HA 0.231 4.581 4.350 -0.000 0.000 0.251 213 T C -0.016 174.699 174.700 0.025 0.000 1.079 213 T CA 0.953 63.067 62.100 0.024 0.000 1.067 213 T CB -0.228 68.651 68.868 0.018 0.000 0.948 213 T HN 0.620 nan 8.240 nan 0.000 0.496 214 D N 0.209 120.627 120.400 0.031 0.000 2.857 214 D HA 0.552 5.192 4.640 -0.000 0.000 0.227 214 D C -1.287 175.035 176.300 0.038 0.000 1.192 214 D CA -0.637 53.381 54.000 0.031 0.000 0.857 214 D CB 1.830 42.647 40.800 0.028 0.000 1.645 214 D HN 0.027 nan 8.370 nan 0.000 0.482 215 I N 1.825 122.417 120.570 0.037 0.000 2.465 215 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 215 I C -0.623 175.518 176.117 0.040 0.000 1.014 215 I CA -0.850 60.476 61.300 0.043 0.000 1.093 215 I CB 1.670 39.694 38.000 0.041 0.000 1.267 215 I HN 0.197 nan 8.210 nan 0.000 0.431 216 V N 6.025 125.969 119.914 0.050 0.000 2.378 216 V HA 0.348 4.467 4.120 -0.000 0.000 0.288 216 V C 0.109 176.244 176.094 0.068 0.000 1.016 216 V CA -0.729 61.603 62.300 0.053 0.000 0.840 216 V CB 1.698 33.556 31.823 0.059 0.000 0.994 216 V HN 0.652 nan 8.190 nan 0.000 0.431 217 N N 3.404 122.129 118.700 0.042 0.000 2.426 217 N HA 0.151 4.891 4.740 -0.000 0.000 0.257 217 N C 0.729 176.238 175.510 -0.002 0.000 1.002 217 N CA -0.532 52.529 53.050 0.019 0.000 0.942 217 N CB 1.137 39.597 38.487 -0.044 0.000 1.112 217 N HN 0.713 nan 8.380 nan 0.000 0.499 218 Y N 3.358 123.670 120.300 0.020 0.000 2.483 218 Y HA 0.018 4.568 4.550 -0.000 0.000 0.291 218 Y C 1.160 177.069 175.900 0.016 0.000 1.143 218 Y CA 1.167 59.278 58.100 0.019 0.000 1.289 218 Y CB -0.043 38.429 38.460 0.020 0.000 0.983 218 Y HN 0.400 nan 8.280 nan 0.000 0.556 219 K N 0.255 120.174 120.400 -0.802 0.000 2.439 219 K HA -0.091 4.229 4.320 -0.000 0.000 0.197 219 K C 0.767 177.231 176.600 -0.227 0.000 1.041 219 K CA 1.023 56.957 56.287 -0.588 0.000 0.970 219 K CB -0.025 32.144 32.500 -0.551 0.000 0.773 219 K HN 0.348 nan 8.250 nan 0.000 0.479 220 D N 0.165 120.479 120.400 -0.142 0.000 2.355 220 D HA 0.069 4.709 4.640 -0.000 0.000 0.218 220 D C 0.768 177.053 176.300 -0.025 0.000 1.004 220 D CA 0.593 54.555 54.000 -0.064 0.000 0.880 220 D CB 0.690 41.467 40.800 -0.038 0.000 0.911 220 D HN 0.315 nan 8.370 nan 0.000 0.528 221 G N 0.397 109.192 108.800 -0.008 0.000 2.343 221 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.465 221 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.465 221 G C -2.848 172.092 174.900 0.067 0.000 1.282 221 G CA -1.226 43.893 45.100 0.031 0.000 0.996 221 G HN -0.195 nan 8.290 nan 0.000 0.521 222 P HA 0.241 nan 4.420 nan 0.000 0.262 222 P C 1.238 178.580 177.300 0.070 0.000 1.182 222 P CA -0.065 63.078 63.100 0.071 0.000 0.761 222 P CB 0.334 32.065 31.700 0.051 0.000 0.795 223 I N 2.127 122.746 120.570 0.083 0.000 2.286 223 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 223 I C 2.265 178.415 176.117 0.056 0.000 1.115 223 I CA 1.413 62.758 61.300 0.075 0.000 1.392 223 I CB -0.301 37.746 38.000 0.079 0.000 1.065 223 I HN 0.526 nan 8.210 nan 0.000 0.418 224 E N 0.677 120.907 120.200 0.049 0.000 2.023 224 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 224 E C 2.294 178.917 176.600 0.038 0.000 1.003 224 E CA 1.933 58.358 56.400 0.042 0.000 0.809 224 E CB -0.066 29.657 29.700 0.038 0.000 0.755 224 E HN 0.309 nan 8.360 nan 0.000 0.449 225 S N -0.261 115.461 115.700 0.036 0.000 2.382 225 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 225 S C 2.002 176.620 174.600 0.030 0.000 1.027 225 S CA 1.449 59.667 58.200 0.031 0.000 0.991 225 S CB -0.159 63.058 63.200 0.029 0.000 0.823 225 S HN 0.322 nan 8.310 nan 0.000 0.469 226 Q N 0.026 119.847 119.800 0.035 0.000 2.050 226 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 226 Q C 2.206 178.225 176.000 0.032 0.000 0.980 226 Q CA 1.734 57.557 55.803 0.032 0.000 0.840 226 Q CB -0.252 28.509 28.738 0.038 0.000 0.898 226 Q HN 0.602 nan 8.270 nan 0.000 0.424 227 I N 0.091 120.683 120.570 0.036 0.000 2.286 227 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 227 I C 2.203 178.337 176.117 0.030 0.000 1.104 227 I CA 0.620 61.940 61.300 0.034 0.000 1.397 227 I CB -0.139 37.885 38.000 0.039 0.000 1.072 227 I HN 0.279 nan 8.210 nan 0.000 0.417 228 M N 0.343 119.960 119.600 0.030 0.000 2.117 228 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 228 M C 1.959 178.272 176.300 0.022 0.000 1.065 228 M CA 1.663 56.978 55.300 0.026 0.000 1.114 228 M CB -1.570 31.046 32.600 0.026 0.000 1.361 228 M HN 0.249 nan 8.290 nan 0.000 0.408 229 N N 0.620 119.333 118.700 0.022 0.000 2.142 229 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 229 N C 1.921 177.441 175.510 0.018 0.000 1.023 229 N CA 1.028 54.090 53.050 0.019 0.000 0.852 229 N CB -0.488 38.010 38.487 0.018 0.000 0.998 229 N HN 0.356 nan 8.380 nan 0.000 0.424 230 L N 0.491 121.726 121.223 0.020 0.000 2.083 230 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 230 L C 1.707 178.588 176.870 0.017 0.000 1.083 230 L CA 1.443 56.294 54.840 0.019 0.000 0.752 230 L CB -0.645 41.427 42.059 0.022 0.000 0.899 230 L HN 0.315 nan 8.230 nan 0.000 0.433 231 T N -4.385 110.180 114.554 0.019 0.000 3.163 231 T HA 0.141 4.491 4.350 -0.000 0.000 0.252 231 T C 0.458 175.167 174.700 0.015 0.000 1.056 231 T CA -0.357 61.754 62.100 0.017 0.000 0.947 231 T CB -0.054 68.826 68.868 0.020 0.000 1.016 231 T HN 0.339 nan 8.240 nan 0.000 0.554 232 E N 0.619 120.828 120.200 0.014 0.000 2.297 232 E HA -0.210 4.140 4.350 -0.000 0.000 0.228 232 E C 1.076 177.684 176.600 0.013 0.000 1.213 232 E CA 0.311 56.719 56.400 0.013 0.000 0.712 232 E CB -1.862 27.845 29.700 0.010 0.000 1.202 232 E HN 0.909 nan 8.360 nan 0.000 0.376 233 G N -0.122 108.687 108.800 0.015 0.000 2.189 233 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.267 233 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.267 233 G C 0.815 175.725 174.900 0.017 0.000 0.975 233 G CA 0.976 46.086 45.100 0.016 0.000 0.644 233 G HN 0.416 nan 8.290 nan 0.000 0.537 234 K N 0.326 120.735 120.400 0.016 0.000 2.305 234 K HA 0.393 4.713 4.320 -0.000 0.000 0.199 234 K C 1.732 178.344 176.600 0.020 0.000 1.047 234 K CA 0.592 56.889 56.287 0.016 0.000 0.976 234 K CB 0.021 32.529 32.500 0.013 0.000 0.765 234 K HN 1.462 nan 8.250 nan 0.000 0.474 235 G N 1.161 109.975 108.800 0.023 0.000 2.741 235 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.222 235 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.222 235 G C -0.297 174.619 174.900 0.027 0.000 1.364 235 G CA -0.369 44.748 45.100 0.028 0.000 0.866 235 G HN 0.250 nan 8.290 nan 0.000 0.555 236 V N -2.919 117.013 119.914 0.031 0.000 2.881 236 V HA 0.748 4.868 4.120 -0.000 0.000 0.316 236 V C 1.035 177.146 176.094 0.029 0.000 1.070 236 V CA 0.327 62.644 62.300 0.029 0.000 0.976 236 V CB 1.918 33.760 31.823 0.032 0.000 1.038 236 V HN 0.706 nan 8.190 nan 0.000 0.446 237 D N 1.818 122.233 120.400 0.024 0.000 2.178 237 D HA 0.168 4.808 4.640 -0.000 0.000 0.202 237 D C 0.721 177.038 176.300 0.029 0.000 0.974 237 D CA 2.169 56.183 54.000 0.022 0.000 0.841 237 D CB 0.504 41.312 40.800 0.014 0.000 0.953 237 D HN 0.979 nan 8.370 nan 0.000 0.478 238 A N -0.384 122.454 122.820 0.029 0.000 2.547 238 A HA 0.660 4.980 4.320 -0.000 0.000 0.297 238 A C -1.521 176.084 177.584 0.036 0.000 1.056 238 A CA -0.377 51.680 52.037 0.034 0.000 0.688 238 A CB 1.915 20.929 19.000 0.024 0.000 1.282 238 A HN 0.032 nan 8.150 nan 0.000 0.400 239 A N 1.995 124.841 122.820 0.043 0.000 2.319 239 A HA 0.737 5.057 4.320 -0.000 0.000 0.310 239 A C -0.705 176.906 177.584 0.044 0.000 1.152 239 A CA -0.324 51.740 52.037 0.045 0.000 0.783 239 A CB 0.289 19.320 19.000 0.052 0.000 1.184 239 A HN 0.752 nan 8.150 nan 0.000 0.474 240 I N 3.345 123.939 120.570 0.040 0.000 2.321 240 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 240 I C -0.504 175.640 176.117 0.045 0.000 0.998 240 I CA -0.223 61.100 61.300 0.038 0.000 1.227 240 I CB 1.375 39.393 38.000 0.030 0.000 1.368 240 I HN 0.502 nan 8.210 nan 0.000 0.466 241 I N 6.127 126.729 120.570 0.054 0.000 2.304 241 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 241 I C 0.825 176.954 176.117 0.019 0.000 1.018 241 I CA 0.175 61.509 61.300 0.057 0.000 1.260 241 I CB 1.418 39.488 38.000 0.116 0.000 1.390 241 I HN 0.726 nan 8.210 nan 0.000 0.475 242 A N 4.949 127.768 122.820 -0.001 0.000 2.545 242 A HA 0.744 5.064 4.320 -0.000 0.000 0.263 242 A C 0.552 178.105 177.584 -0.052 0.000 1.202 242 A CA 0.109 52.134 52.037 -0.019 0.000 0.959 242 A CB 0.333 19.339 19.000 0.009 0.000 1.124 242 A HN 0.820 nan 8.150 nan 0.000 0.543 243 G N -2.464 106.288 108.800 -0.080 0.000 2.322 243 G HA2 0.650 4.610 3.960 -0.000 0.000 0.295 243 G HA3 0.650 4.610 3.960 -0.000 0.000 0.295 243 G C -0.164 174.680 174.900 -0.093 0.000 1.369 243 G CA 0.243 45.278 45.100 -0.110 0.000 0.821 243 G HN 1.989 nan 8.290 nan 0.000 0.536 244 G N -0.690 108.059 108.800 -0.085 0.000 2.423 244 G HA2 0.306 4.266 3.960 -0.000 0.000 0.684 244 G HA3 0.306 4.266 3.960 -0.000 0.000 0.684 244 G C -0.699 174.218 174.900 0.029 0.000 1.309 244 G CA -0.128 44.961 45.100 -0.019 0.000 0.950 244 G HN 1.031 nan 8.290 nan 0.000 0.587 245 N N -0.350 118.400 118.700 0.084 0.000 2.418 245 N HA 0.557 5.297 4.740 -0.000 0.000 0.283 245 N C 1.879 177.548 175.510 0.266 0.000 1.267 245 N CA 0.199 53.338 53.050 0.149 0.000 0.975 245 N CB 0.563 39.083 38.487 0.054 0.000 1.167 245 N HN 1.154 nan 8.380 nan 0.000 0.581 246 A N 0.512 123.417 122.820 0.141 0.000 1.908 246 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 246 A C 1.530 179.073 177.584 -0.068 0.000 1.181 246 A CA 2.075 54.075 52.037 -0.061 0.000 0.627 246 A CB -0.835 18.098 19.000 -0.113 0.000 0.818 246 A HN 0.842 nan 8.150 nan 0.000 0.445 247 D N -0.162 120.230 120.400 -0.013 0.000 2.265 247 D HA -0.187 4.452 4.640 -0.000 0.000 0.208 247 D C 1.646 177.949 176.300 0.005 0.000 0.977 247 D CA 1.424 55.414 54.000 -0.017 0.000 0.871 247 D CB -0.392 40.403 40.800 -0.008 0.000 0.925 247 D HN 0.408 nan 8.370 nan 0.000 0.485 248 I N 0.567 121.170 120.570 0.055 0.000 2.454 248 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 248 I C 2.364 178.518 176.117 0.062 0.000 1.156 248 I CA 0.642 61.988 61.300 0.077 0.000 1.433 248 I CB -0.306 37.775 38.000 0.135 0.000 1.082 248 I HN -0.090 nan 8.210 nan 0.000 0.432 249 M N 0.742 120.354 119.600 0.019 0.000 2.080 249 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 249 M C 2.199 178.475 176.300 -0.040 0.000 1.068 249 M CA 2.373 57.651 55.300 -0.037 0.000 1.109 249 M CB -0.835 31.671 32.600 -0.156 0.000 1.342 249 M HN 0.264 nan 8.290 nan 0.000 0.405 250 A N -1.407 121.386 122.820 -0.044 0.000 1.898 250 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 250 A C 2.193 179.780 177.584 0.004 0.000 1.181 250 A CA 2.161 54.179 52.037 -0.032 0.000 0.620 250 A CB -1.391 17.589 19.000 -0.034 0.000 0.819 250 A HN 0.572 nan 8.150 nan 0.000 0.442 251 T N 0.605 115.167 114.554 0.014 0.000 2.665 251 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 251 T C 2.209 176.932 174.700 0.039 0.000 1.035 251 T CA 1.911 64.028 62.100 0.029 0.000 1.151 251 T CB -0.537 68.351 68.868 0.033 0.000 0.862 251 T HN 0.615 nan 8.240 nan 0.000 0.438 252 A N 0.903 123.748 122.820 0.041 0.000 1.883 252 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 252 A C 2.613 180.232 177.584 0.059 0.000 1.186 252 A CA 1.570 53.637 52.037 0.051 0.000 0.624 252 A CB -1.090 17.943 19.000 0.056 0.000 0.822 252 A HN 0.361 nan 8.150 nan 0.000 0.444 253 V N 0.123 120.068 119.914 0.052 0.000 2.392 253 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 253 V C 2.403 178.556 176.094 0.098 0.000 1.059 253 V CA 2.404 64.759 62.300 0.092 0.000 1.051 253 V CB -0.658 31.208 31.823 0.071 0.000 0.658 253 V HN 0.557 nan 8.190 nan 0.000 0.455 254 K N 0.066 120.507 120.400 0.069 0.000 2.217 254 K HA 0.021 4.341 4.320 -0.000 0.000 0.202 254 K C 1.952 178.586 176.600 0.056 0.000 1.051 254 K CA 1.532 57.857 56.287 0.062 0.000 0.952 254 K CB -0.132 32.397 32.500 0.047 0.000 0.736 254 K HN 0.681 nan 8.250 nan 0.000 0.453 255 I N -2.418 118.185 120.570 0.055 0.000 3.427 255 I HA 0.056 4.226 4.170 -0.000 0.000 0.288 255 I C 0.354 176.501 176.117 0.051 0.000 1.249 255 I CA -0.107 61.223 61.300 0.049 0.000 1.421 255 I CB 0.270 38.297 38.000 0.046 0.000 1.086 255 I HN -0.304 nan 8.210 nan 0.000 0.448 256 V N 4.309 124.261 119.914 0.063 0.000 2.583 256 V HA 0.114 4.234 4.120 -0.000 0.000 0.287 256 V C 0.578 176.708 176.094 0.060 0.000 1.051 256 V CA -0.644 61.694 62.300 0.064 0.000 1.010 256 V CB 1.017 32.888 31.823 0.080 0.000 0.988 256 V HN 0.408 nan 8.190 nan 0.000 0.478 257 K N 5.535 125.963 120.400 0.046 0.000 2.180 257 K HA 0.366 4.686 4.320 -0.000 0.000 0.251 257 K C -2.686 173.938 176.600 0.040 0.000 1.014 257 K CA -1.539 54.770 56.287 0.038 0.000 0.913 257 K CB 0.058 32.574 32.500 0.026 0.000 1.008 257 K HN 0.296 nan 8.250 nan 0.000 0.490 258 P HA -0.036 nan 4.420 nan 0.000 0.264 258 P C 0.450 177.768 177.300 0.030 0.000 1.183 258 P CA 1.287 64.404 63.100 0.028 0.000 0.763 258 P CB 0.527 32.238 31.700 0.018 0.000 0.807 259 G N 1.674 110.506 108.800 0.053 0.000 2.199 259 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.254 259 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.254 259 G C 0.644 175.569 174.900 0.042 0.000 0.982 259 G CA -0.086 45.036 45.100 0.037 0.000 0.632 259 G HN 0.884 nan 8.290 nan 0.000 0.529 260 G N -1.072 107.759 108.800 0.052 0.000 2.543 260 G HA2 0.605 4.565 3.960 -0.000 0.000 0.290 260 G HA3 0.605 4.565 3.960 -0.000 0.000 0.290 260 G C -0.273 174.671 174.900 0.074 0.000 1.310 260 G CA 0.594 45.726 45.100 0.053 0.000 1.025 260 G HN 0.687 nan 8.290 nan 0.000 0.502 261 T N 0.139 114.733 114.554 0.066 0.000 2.848 261 T HA 0.439 4.789 4.350 -0.000 0.000 0.285 261 T C -0.665 174.079 174.700 0.072 0.000 0.995 261 T CA -0.096 62.048 62.100 0.074 0.000 0.970 261 T CB 1.487 70.388 68.868 0.054 0.000 0.976 261 T HN 0.242 nan 8.240 nan 0.000 0.441 262 I N 2.938 123.560 120.570 0.087 0.000 2.304 262 I HA 0.541 4.711 4.170 -0.000 0.000 0.291 262 I C 0.339 176.492 176.117 0.060 0.000 1.018 262 I CA -0.356 60.988 61.300 0.073 0.000 1.260 262 I CB 1.058 39.104 38.000 0.076 0.000 1.390 262 I HN 0.753 nan 8.210 nan 0.000 0.475 263 A N 5.272 128.120 122.820 0.048 0.000 2.328 263 A HA 0.557 4.877 4.320 -0.000 0.000 0.318 263 A C -0.292 177.318 177.584 0.043 0.000 1.347 263 A CA -0.598 51.458 52.037 0.031 0.000 0.842 263 A CB 0.062 19.064 19.000 0.004 0.000 1.148 263 A HN 0.647 nan 8.150 nan 0.000 0.499 264 N N 1.630 120.369 118.700 0.066 0.000 2.455 264 N HA 0.395 5.135 4.740 -0.000 0.000 0.280 264 N C 0.436 175.996 175.510 0.082 0.000 1.055 264 N CA 0.052 53.163 53.050 0.103 0.000 0.961 264 N CB 1.434 40.035 38.487 0.189 0.000 1.121 264 N HN 0.546 nan 8.380 nan 0.000 0.476 265 V N 0.042 119.993 119.914 0.062 0.000 3.330 265 V HA 0.397 4.517 4.120 -0.000 0.000 0.309 265 V C 0.374 176.477 176.094 0.015 0.000 1.481 265 V CA -0.667 61.667 62.300 0.056 0.000 1.068 265 V CB -0.858 31.001 31.823 0.059 0.000 0.935 265 V HN 0.563 nan 8.190 nan 0.000 0.453 266 N N 1.720 120.391 118.700 -0.048 0.000 2.513 266 N HA 0.117 4.857 4.740 -0.000 0.000 0.268 266 N C -0.743 174.662 175.510 -0.175 0.000 1.180 266 N CA -0.225 52.694 53.050 -0.219 0.000 0.948 266 N CB 0.431 38.579 38.487 -0.566 0.000 1.083 266 N HN 0.480 nan 8.380 nan 0.000 0.455 267 Y N 5.277 125.427 120.300 -0.250 0.000 2.477 267 Y HA 0.348 4.897 4.550 -0.000 0.000 0.349 267 Y C -1.225 174.474 175.900 -0.334 0.000 0.977 267 Y CA -1.587 56.436 58.100 -0.128 0.000 1.214 267 Y CB -0.745 37.730 38.460 0.023 0.000 1.124 267 Y HN 0.367 nan 8.280 nan 0.000 0.521 268 F N 4.187 124.205 119.950 0.112 0.000 2.438 268 F HA 0.384 4.911 4.527 -0.000 0.000 0.356 268 F C 1.328 177.011 175.800 -0.196 0.000 1.099 268 F CA 0.475 58.403 58.000 -0.121 0.000 1.185 268 F CB 1.467 40.447 39.000 -0.033 0.000 1.115 268 F HN 0.712 nan 8.300 nan 0.000 0.526 269 G N 2.186 110.798 108.800 -0.314 0.000 2.944 269 G HA2 0.144 4.104 3.960 -0.000 0.000 0.220 269 G HA3 0.144 4.104 3.960 -0.000 0.000 0.220 269 G C 0.052 174.920 174.900 -0.053 0.000 1.100 269 G CA -0.055 44.896 45.100 -0.249 0.000 0.780 269 G HN 0.525 nan 8.290 nan 0.000 0.539 270 E N -0.266 119.927 120.200 -0.011 0.000 2.272 270 E HA 0.512 4.862 4.350 -0.000 0.000 0.269 270 E C -0.348 176.267 176.600 0.025 0.000 0.877 270 E CA -0.454 55.955 56.400 0.014 0.000 0.755 270 E CB 2.547 32.253 29.700 0.010 0.000 1.192 270 E HN 0.384 nan 8.360 nan 0.000 0.422 271 G N 2.379 111.181 108.800 0.005 0.000 3.055 271 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 271 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 271 G C 0.074 174.954 174.900 -0.033 0.000 1.087 271 G CA -0.721 44.366 45.100 -0.020 0.000 0.779 271 G HN 0.506 nan 8.290 nan 0.000 0.599 272 E N -0.449 119.727 120.200 -0.039 0.000 2.474 272 E HA 0.221 4.571 4.350 -0.000 0.000 0.194 272 E C 1.005 177.562 176.600 -0.071 0.000 1.041 272 E CA 0.609 56.983 56.400 -0.042 0.000 0.874 272 E CB 0.952 30.634 29.700 -0.030 0.000 0.914 272 E HN 0.523 nan 8.360 nan 0.000 0.498 273 V N 1.746 121.604 119.914 -0.094 0.000 2.760 273 V HA 0.231 4.351 4.120 -0.000 0.000 0.309 273 V C -0.991 174.999 176.094 -0.174 0.000 1.077 273 V CA -0.891 61.336 62.300 -0.122 0.000 0.910 273 V CB 2.366 34.131 31.823 -0.096 0.000 1.008 273 V HN -0.046 nan 8.190 nan 0.000 0.424 274 L N 6.899 127.984 121.223 -0.229 0.000 2.280 274 L HA 0.569 4.909 4.340 -0.000 0.000 0.287 274 L C -2.056 174.677 176.870 -0.229 0.000 1.023 274 L CA -2.109 52.552 54.840 -0.298 0.000 0.819 274 L CB 1.166 42.963 42.059 -0.436 0.000 1.212 274 L HN 0.474 nan 8.230 nan 0.000 0.420 275 P HA 0.215 nan 4.420 nan 0.000 0.282 275 P C -0.773 176.419 177.300 -0.181 0.000 1.262 275 P CA -0.280 62.727 63.100 -0.155 0.000 0.773 275 P CB 1.493 33.128 31.700 -0.109 0.000 0.879 276 V N 6.380 126.163 119.914 -0.218 0.000 2.347 276 V HA 0.269 4.389 4.120 -0.000 0.000 0.280 276 V C -1.738 174.258 176.094 -0.163 0.000 1.021 276 V CA -1.620 60.513 62.300 -0.279 0.000 0.847 276 V CB 1.146 32.640 31.823 -0.547 0.000 0.990 276 V HN 0.601 nan 8.190 nan 0.000 0.444 277 P HA 0.255 nan 4.420 nan 0.000 0.276 277 P C 0.511 177.852 177.300 0.069 0.000 1.235 277 P CA -0.372 62.726 63.100 -0.003 0.000 0.772 277 P CB 1.425 33.136 31.700 0.018 0.000 0.871 278 R N 2.514 123.053 120.500 0.066 0.000 2.070 278 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 278 R C 2.046 178.422 176.300 0.126 0.000 1.138 278 R CA 1.379 57.545 56.100 0.111 0.000 0.936 278 R CB -0.567 29.774 30.300 0.067 0.000 0.839 278 R HN 0.415 nan 8.270 nan 0.000 0.429 279 L N 0.450 121.722 121.223 0.081 0.000 2.017 279 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 279 L C 2.108 179.027 176.870 0.081 0.000 1.073 279 L CA 1.514 56.393 54.840 0.065 0.000 0.745 279 L CB -0.272 41.813 42.059 0.043 0.000 0.894 279 L HN 0.225 nan 8.230 nan 0.000 0.432 280 E N -1.545 118.714 120.200 0.098 0.000 2.418 280 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 280 E C 1.067 177.781 176.600 0.191 0.000 1.026 280 E CA 0.413 56.880 56.400 0.112 0.000 0.862 280 E CB -0.066 29.690 29.700 0.094 0.000 0.799 280 E HN 0.413 nan 8.360 nan 0.000 0.518 281 W N 0.711 122.005 121.300 -0.009 0.000 3.305 281 W HA 0.306 4.966 4.660 0.000 0.000 0.392 281 W C 0.837 177.343 176.519 -0.021 0.000 1.121 281 W CA 0.367 57.704 57.345 -0.014 0.000 1.909 281 W CB -0.025 29.423 29.460 -0.021 0.000 1.065 281 W HN 0.101 nan 8.180 nan 0.000 0.714 282 G N 0.906 109.709 108.800 0.005 0.000 2.273 282 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.280 282 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.280 282 G C 0.756 175.615 174.900 -0.069 0.000 1.047 282 G CA -0.038 45.019 45.100 -0.073 0.000 0.869 282 G HN 0.563 nan 8.290 nan 0.000 0.502 283 C N -2.421 116.892 119.300 0.022 0.000 4.274 283 C HA 0.022 4.482 4.460 -0.000 0.000 0.297 283 C C 2.354 177.353 174.990 0.015 0.000 1.446 283 C CA 1.784 60.828 59.018 0.043 0.000 2.016 283 C CB -1.783 25.963 27.740 0.011 0.000 1.273 283 C HN 2.737 nan 8.230 nan 0.000 0.782 284 G N -2.061 106.713 108.800 -0.042 0.000 2.184 284 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.206 284 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.206 284 G C 0.199 174.721 174.900 -0.631 0.000 0.995 284 G CA 0.356 45.316 45.100 -0.234 0.000 0.651 284 G HN 0.619 nan 8.290 nan 0.000 0.511 285 M N 0.088 119.366 119.600 -0.537 0.000 2.340 285 M HA 0.438 4.918 4.480 -0.000 0.000 0.345 285 M C 1.843 177.859 176.300 -0.472 0.000 1.008 285 M CA 0.657 55.670 55.300 -0.478 0.000 0.987 285 M CB 1.146 33.592 32.600 -0.257 0.000 1.598 285 M HN 0.353 nan 8.290 nan 0.000 0.569 286 A N -0.869 121.640 122.820 -0.518 0.000 2.238 286 A HA 0.017 4.337 4.320 -0.000 0.000 0.208 286 A C 0.556 178.039 177.584 -0.168 0.000 1.177 286 A CA 0.339 52.203 52.037 -0.288 0.000 0.804 286 A CB -0.762 18.101 19.000 -0.229 0.000 0.823 286 A HN 0.656 nan 8.150 nan 0.000 0.482 287 H N -0.796 118.093 119.070 -0.302 0.000 2.741 287 H HA -0.130 4.425 4.556 -0.000 0.000 0.305 287 H C -0.468 174.800 175.328 -0.100 0.000 1.169 287 H CA 1.324 57.265 56.048 -0.179 0.000 1.144 287 H CB -1.464 28.235 29.762 -0.104 0.000 1.397 287 H HN 0.603 nan 8.280 nan 0.000 0.409 288 K N 1.673 122.038 120.400 -0.059 0.000 2.231 288 K HA 0.191 4.511 4.320 -0.000 0.000 0.275 288 K C 0.302 177.081 176.600 0.299 0.000 1.105 288 K CA -0.132 56.237 56.287 0.137 0.000 0.931 288 K CB 0.862 33.494 32.500 0.222 0.000 1.296 288 K HN 0.051 nan 8.250 nan 0.000 0.446 289 T N 3.700 118.377 114.554 0.204 0.000 2.851 289 T HA 0.244 4.594 4.350 -0.000 0.000 0.298 289 T C 0.408 175.221 174.700 0.188 0.000 0.977 289 T CA -0.105 62.117 62.100 0.204 0.000 1.126 289 T CB 0.337 69.285 68.868 0.133 0.000 0.916 289 T HN 0.326 nan 8.240 nan 0.000 0.529 290 I N 4.113 124.791 120.570 0.179 0.000 2.355 290 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 290 I C 0.368 176.524 176.117 0.064 0.000 0.999 290 I CA -0.653 60.703 61.300 0.093 0.000 1.163 290 I CB 1.051 39.058 38.000 0.013 0.000 1.316 290 I HN 0.356 nan 8.210 nan 0.000 0.454 291 K N 4.210 124.645 120.400 0.057 0.000 2.281 291 K HA 0.852 5.172 4.320 -0.000 0.000 0.242 291 K C -0.248 176.385 176.600 0.054 0.000 0.971 291 K CA -0.990 55.328 56.287 0.052 0.000 0.834 291 K CB 2.512 35.038 32.500 0.044 0.000 1.181 291 K HN 0.775 nan 8.250 nan 0.000 0.435 292 G N 0.222 109.062 108.800 0.067 0.000 2.267 292 G HA2 0.511 4.471 3.960 -0.000 0.000 0.285 292 G HA3 0.511 4.471 3.960 -0.000 0.000 0.285 292 G C -1.124 173.853 174.900 0.127 0.000 1.323 292 G CA -0.581 44.577 45.100 0.096 0.000 1.306 292 G HN 0.655 nan 8.290 nan 0.000 0.617 293 G N 1.120 110.013 108.800 0.155 0.000 2.687 293 G HA2 0.622 4.582 3.960 -0.000 0.000 0.301 293 G HA3 0.622 4.582 3.960 -0.000 0.000 0.301 293 G C -0.756 174.303 174.900 0.265 0.000 1.416 293 G CA -0.802 44.456 45.100 0.264 0.000 1.005 293 G HN 0.856 nan 8.290 nan 0.000 0.509 294 L N 3.014 124.358 121.223 0.201 0.000 2.485 294 L HA 0.347 4.687 4.340 -0.000 0.000 0.275 294 L C 1.322 178.176 176.870 -0.027 0.000 1.207 294 L CA -0.902 53.964 54.840 0.043 0.000 0.855 294 L CB 0.075 42.129 42.059 -0.008 0.000 1.114 294 L HN 0.757 nan 8.230 nan 0.000 0.485 295 C N 5.147 124.374 119.300 -0.121 0.000 2.662 295 C HA 0.431 4.891 4.460 -0.000 0.000 0.420 295 C C -1.987 172.832 174.990 -0.285 0.000 1.314 295 C CA -1.577 57.308 59.018 -0.222 0.000 1.963 295 C CB -0.446 27.201 27.740 -0.154 0.000 2.686 295 C HN 0.756 nan 8.230 nan 0.000 0.609 296 P HA 0.487 nan 4.420 nan 0.000 0.272 296 P C 0.439 177.683 177.300 -0.092 0.000 1.223 296 P CA 0.677 63.650 63.100 -0.213 0.000 0.784 296 P CB 0.667 32.250 31.700 -0.195 0.000 0.923 297 G N -0.721 108.070 108.800 -0.015 0.000 3.195 297 G HA2 0.691 4.651 3.960 -0.000 0.000 0.217 297 G HA3 0.691 4.651 3.960 -0.000 0.000 0.217 297 G C -0.275 174.737 174.900 0.187 0.000 1.166 297 G CA -0.469 44.664 45.100 0.055 0.000 0.812 297 G HN 0.793 nan 8.290 nan 0.000 0.617 298 G N -1.242 107.704 108.800 0.243 0.000 2.758 298 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.686 298 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.686 298 G C 0.734 175.729 174.900 0.159 0.000 1.389 298 G CA 0.676 45.989 45.100 0.354 0.000 0.845 298 G HN 0.947 nan 8.290 nan 0.000 0.572 299 R N 0.114 120.666 120.500 0.087 0.000 2.091 299 R HA -0.052 4.287 4.340 -0.000 0.000 0.238 299 R C 2.702 179.023 176.300 0.036 0.000 1.136 299 R CA 2.274 58.405 56.100 0.052 0.000 0.959 299 R CB -0.322 30.004 30.300 0.043 0.000 0.856 299 R HN 0.698 nan 8.270 nan 0.000 0.437 300 L N 1.104 122.320 121.223 -0.013 0.000 1.994 300 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 300 L C 2.523 179.415 176.870 0.036 0.000 1.071 300 L CA 1.956 56.793 54.840 -0.005 0.000 0.745 300 L CB -0.655 41.374 42.059 -0.049 0.000 0.892 300 L HN 0.121 nan 8.230 nan 0.000 0.431 301 R N 0.114 120.647 120.500 0.054 0.000 2.083 301 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 301 R C 2.169 178.502 176.300 0.055 0.000 1.137 301 R CA 1.947 58.084 56.100 0.061 0.000 0.951 301 R CB -1.078 29.260 30.300 0.063 0.000 0.851 301 R HN 0.494 nan 8.270 nan 0.000 0.434 302 A N 0.451 123.305 122.820 0.057 0.000 1.908 302 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 302 A C 2.043 179.659 177.584 0.054 0.000 1.181 302 A CA 1.899 53.966 52.037 0.050 0.000 0.627 302 A CB -0.554 18.481 19.000 0.058 0.000 0.818 302 A HN 0.584 nan 8.150 nan 0.000 0.445 303 E N -0.883 119.354 120.200 0.061 0.000 2.107 303 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 303 E C 2.109 178.749 176.600 0.066 0.000 0.982 303 E CA 1.259 57.697 56.400 0.064 0.000 0.809 303 E CB -0.230 29.509 29.700 0.065 0.000 0.756 303 E HN 0.664 nan 8.360 nan 0.000 0.459 304 M N 0.435 120.077 119.600 0.070 0.000 2.132 304 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 304 M C 2.268 178.631 176.300 0.104 0.000 1.065 304 M CA 1.265 56.618 55.300 0.089 0.000 1.122 304 M CB -0.139 32.511 32.600 0.084 0.000 1.365 304 M HN 0.118 nan 8.290 nan 0.000 0.411 305 L N -0.607 120.667 121.223 0.085 0.000 2.017 305 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 305 L C 2.710 179.610 176.870 0.051 0.000 1.073 305 L CA 1.271 56.154 54.840 0.070 0.000 0.745 305 L CB -0.831 41.229 42.059 0.002 0.000 0.894 305 L HN 0.353 nan 8.230 nan 0.000 0.432 306 R N 0.538 121.060 120.500 0.036 0.000 2.096 306 R HA -0.223 4.117 4.340 -0.000 0.000 0.240 306 R C 1.731 178.041 176.300 0.015 0.000 1.139 306 R CA 2.311 58.425 56.100 0.022 0.000 0.952 306 R CB -0.271 30.044 30.300 0.025 0.000 0.854 306 R HN 0.353 nan 8.270 nan 0.000 0.436 307 D N 0.176 120.601 120.400 0.041 0.000 2.183 307 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 307 D C 1.986 178.359 176.300 0.122 0.000 0.969 307 D CA 1.146 55.166 54.000 0.034 0.000 0.842 307 D CB -0.159 40.714 40.800 0.123 0.000 0.957 307 D HN 0.356 nan 8.370 nan 0.000 0.484 308 M N 0.133 119.831 119.600 0.164 0.000 2.149 308 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 308 M C 2.172 178.566 176.300 0.157 0.000 1.064 308 M CA 0.968 56.390 55.300 0.204 0.000 1.102 308 M CB -0.058 32.679 32.600 0.229 0.000 1.369 308 M HN -0.082 nan 8.290 nan 0.000 0.408 309 V N -0.706 119.262 119.914 0.090 0.000 2.307 309 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 309 V C 2.329 178.430 176.094 0.012 0.000 1.045 309 V CA 1.405 63.741 62.300 0.060 0.000 1.024 309 V CB -0.715 31.128 31.823 0.032 0.000 0.651 309 V HN 0.263 nan 8.190 nan 0.000 0.449 310 V N -0.969 118.897 119.914 -0.081 0.000 2.324 310 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 310 V C 2.024 177.974 176.094 -0.239 0.000 1.060 310 V CA 2.001 64.169 62.300 -0.220 0.000 1.042 310 V CB -0.779 30.805 31.823 -0.398 0.000 0.650 310 V HN 0.601 nan 8.190 nan 0.000 0.450 311 Y N 0.117 120.449 120.300 0.054 0.000 2.470 311 Y HA 0.235 4.785 4.550 -0.000 0.000 0.302 311 Y C 1.166 177.100 175.900 0.057 0.000 1.194 311 Y CA -0.528 57.602 58.100 0.050 0.000 1.271 311 Y CB -1.473 37.015 38.460 0.046 0.000 1.092 311 Y HN 0.457 nan 8.280 nan 0.000 0.513 312 N N -0.689 118.109 118.700 0.163 0.000 2.747 312 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 312 N C 0.846 176.444 175.510 0.146 0.000 1.107 312 N CA 0.182 53.316 53.050 0.139 0.000 0.707 312 N CB -0.352 38.207 38.487 0.121 0.000 1.054 312 N HN 0.150 nan 8.380 nan 0.000 0.555 313 R N -0.067 120.534 120.500 0.167 0.000 2.119 313 R HA 0.207 4.547 4.340 -0.000 0.000 0.222 313 R C 0.751 177.156 176.300 0.175 0.000 1.088 313 R CA 0.702 56.895 56.100 0.155 0.000 0.984 313 R CB 0.066 30.467 30.300 0.168 0.000 0.884 313 R HN 0.299 nan 8.270 nan 0.000 0.447 314 V N 0.842 120.881 119.914 0.209 0.000 3.012 314 V HA 0.277 4.397 4.120 -0.000 0.000 0.307 314 V C -1.881 174.365 176.094 0.254 0.000 1.166 314 V CA -1.089 61.369 62.300 0.263 0.000 0.974 314 V CB 2.686 34.701 31.823 0.319 0.000 1.040 314 V HN 0.014 nan 8.190 nan 0.000 0.428 315 D N 4.491 125.105 120.400 0.356 0.000 2.427 315 D HA 0.369 5.008 4.640 -0.000 0.000 0.226 315 D C 0.742 177.256 176.300 0.356 0.000 1.076 315 D CA -0.164 54.024 54.000 0.313 0.000 0.849 315 D CB 1.444 42.451 40.800 0.344 0.000 1.052 315 D HN 0.504 nan 8.370 nan 0.000 0.515 316 L N 2.639 123.987 121.223 0.209 0.000 2.492 316 L HA -0.038 4.302 4.340 -0.000 0.000 0.223 316 L C 2.325 179.280 176.870 0.142 0.000 1.132 316 L CA 0.428 55.370 54.840 0.169 0.000 0.850 316 L CB -0.286 41.812 42.059 0.064 0.000 0.966 316 L HN 0.391 nan 8.230 nan 0.000 0.454 317 S N 0.060 115.822 115.700 0.103 0.000 2.400 317 S HA -0.270 4.200 4.470 -0.000 0.000 0.232 317 S C 1.971 176.582 174.600 0.019 0.000 1.025 317 S CA 1.243 59.468 58.200 0.041 0.000 0.993 317 S CB -0.256 62.949 63.200 0.009 0.000 0.808 317 S HN 0.357 nan 8.310 nan 0.000 0.478 318 K N 0.860 121.274 120.400 0.024 0.000 2.280 318 K HA 0.148 4.468 4.320 -0.000 0.000 0.202 318 K C 1.857 178.496 176.600 0.065 0.000 1.047 318 K CA 0.954 57.214 56.287 -0.046 0.000 0.942 318 K CB -0.341 32.017 32.500 -0.236 0.000 0.739 318 K HN 0.459 nan 8.250 nan 0.000 0.457 319 L N 0.369 121.679 121.223 0.144 0.000 2.291 319 L HA -0.022 4.318 4.340 -0.000 0.000 0.214 319 L C 0.219 177.129 176.870 0.067 0.000 1.120 319 L CA 0.141 55.054 54.840 0.121 0.000 0.799 319 L CB 0.155 42.278 42.059 0.107 0.000 0.925 319 L HN -0.106 nan 8.230 nan 0.000 0.446 320 V N 0.525 120.465 119.914 0.043 0.000 2.353 320 V HA 0.058 4.178 4.120 -0.000 0.000 0.264 320 V C 1.201 177.304 176.094 0.015 0.000 1.049 320 V CA 0.380 62.697 62.300 0.028 0.000 0.896 320 V CB 0.784 32.612 31.823 0.008 0.000 1.025 320 V HN 0.358 nan 8.190 nan 0.000 0.475 321 T N -0.099 114.493 114.554 0.063 0.000 2.990 321 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 321 T C 0.545 175.200 174.700 -0.075 0.000 1.041 321 T CA 0.295 62.424 62.100 0.048 0.000 1.010 321 T CB 0.126 69.097 68.868 0.172 0.000 1.003 321 T HN 0.615 nan 8.240 nan 0.000 0.499 322 H N 0.130 119.128 119.070 -0.120 0.000 2.759 322 H HA 0.638 5.194 4.556 -0.000 0.000 0.354 322 H C -1.584 173.567 175.328 -0.294 0.000 1.074 322 H CA -0.700 55.207 56.048 -0.235 0.000 1.226 322 H CB 2.580 32.226 29.762 -0.193 0.000 1.648 322 H HN 0.020 nan 8.280 nan 0.000 0.529 323 V N 4.130 123.830 119.914 -0.356 0.000 2.588 323 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 323 V C -1.058 174.666 176.094 -0.616 0.000 1.042 323 V CA -0.777 61.308 62.300 -0.359 0.000 0.877 323 V CB 1.631 33.299 31.823 -0.257 0.000 0.996 323 V HN 0.588 nan 8.190 nan 0.000 0.425 324 Y N 1.890 121.983 120.300 -0.345 0.000 2.549 324 Y HA 0.683 5.233 4.550 -0.000 0.000 0.339 324 Y C -0.114 175.424 175.900 -0.604 0.000 1.053 324 Y CA -0.841 56.987 58.100 -0.452 0.000 1.105 324 Y CB 1.841 40.077 38.460 -0.373 0.000 1.258 324 Y HN 0.644 nan 8.280 nan 0.000 0.478 325 H N 0.067 119.087 119.070 -0.083 0.000 2.646 325 H HA 0.627 5.183 4.556 -0.000 0.000 0.328 325 H C -0.130 175.302 175.328 0.174 0.000 0.998 325 H CA -0.484 55.583 56.048 0.032 0.000 1.225 325 H CB 1.463 31.230 29.762 0.009 0.000 1.457 325 H HN 0.910 nan 8.280 nan 0.000 0.505 326 G N 1.519 110.489 108.800 0.284 0.000 2.885 326 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.685 326 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.685 326 G C 0.011 175.076 174.900 0.275 0.000 1.216 326 G CA -0.627 44.646 45.100 0.288 0.000 0.790 326 G HN 0.506 nan 8.290 nan 0.000 0.631 327 F N 1.343 121.326 119.950 0.055 0.000 2.115 327 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 327 F C 2.200 178.010 175.800 0.017 0.000 1.092 327 F CA 2.698 60.718 58.000 0.034 0.000 1.245 327 F CB 0.094 39.095 39.000 0.002 0.000 0.995 327 F HN 0.507 nan 8.300 nan 0.000 0.481 328 D N -1.296 119.053 120.400 -0.085 0.000 2.263 328 D HA -0.173 4.467 4.640 -0.000 0.000 0.208 328 D C 1.775 177.891 176.300 -0.307 0.000 0.971 328 D CA 1.392 55.205 54.000 -0.312 0.000 0.867 328 D CB -0.600 39.977 40.800 -0.372 0.000 0.929 328 D HN 0.492 nan 8.370 nan 0.000 0.492 329 H N -0.327 118.622 119.070 -0.201 0.000 2.555 329 H HA 0.163 4.719 4.556 -0.000 0.000 0.269 329 H C 1.984 176.999 175.328 -0.522 0.000 0.988 329 H CA -0.028 55.811 56.048 -0.348 0.000 1.178 329 H CB 0.077 29.658 29.762 -0.301 0.000 1.373 329 H HN 0.118 nan 8.280 nan 0.000 0.588 330 I N 0.619 120.938 120.570 -0.418 0.000 2.185 330 I HA -0.347 3.822 4.170 -0.000 0.000 0.246 330 I C 2.543 178.133 176.117 -0.878 0.000 1.088 330 I CA 1.683 62.541 61.300 -0.737 0.000 1.347 330 I CB -0.169 37.256 38.000 -0.959 0.000 1.041 330 I HN 0.450 nan 8.210 nan 0.000 0.415 331 E N 1.089 120.730 120.200 -0.932 0.000 2.023 331 E HA -0.324 4.026 4.350 -0.000 0.000 0.196 331 E C 2.127 178.376 176.600 -0.585 0.000 1.003 331 E CA 1.832 57.531 56.400 -1.168 0.000 0.809 331 E CB -0.143 29.046 29.700 -0.852 0.000 0.755 331 E HN 0.468 nan 8.360 nan 0.000 0.449 332 E N -0.021 119.915 120.200 -0.440 0.000 2.097 332 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 332 E C 1.919 178.298 176.600 -0.367 0.000 1.000 332 E CA 1.382 57.578 56.400 -0.341 0.000 0.804 332 E CB -0.252 29.238 29.700 -0.350 0.000 0.740 332 E HN 0.368 nan 8.360 nan 0.000 0.454 333 A N 0.863 123.372 122.820 -0.518 0.000 1.883 333 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 333 A C 2.173 179.631 177.584 -0.210 0.000 1.186 333 A CA 1.535 53.355 52.037 -0.361 0.000 0.624 333 A CB -0.793 17.984 19.000 -0.373 0.000 0.822 333 A HN 0.405 nan 8.150 nan 0.000 0.444 334 L N -0.250 120.834 121.223 -0.233 0.000 2.046 334 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 334 L C 2.240 179.093 176.870 -0.028 0.000 1.077 334 L CA 1.578 56.381 54.840 -0.063 0.000 0.747 334 L CB -0.501 41.592 42.059 0.056 0.000 0.896 334 L HN 0.410 nan 8.230 nan 0.000 0.432 335 L N -1.479 119.705 121.223 -0.065 0.000 2.201 335 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 335 L C 2.448 179.269 176.870 -0.081 0.000 1.105 335 L CA 0.696 55.503 54.840 -0.054 0.000 0.775 335 L CB -0.485 41.541 42.059 -0.056 0.000 0.913 335 L HN 0.314 nan 8.230 nan 0.000 0.440 336 L N -0.914 120.253 121.223 -0.093 0.000 2.042 336 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 336 L C 2.660 179.470 176.870 -0.099 0.000 1.076 336 L CA 1.099 55.879 54.840 -0.100 0.000 0.749 336 L CB -0.347 41.632 42.059 -0.133 0.000 0.893 336 L HN 0.351 nan 8.230 nan 0.000 0.432 337 M N -0.582 118.969 119.600 -0.082 0.000 2.279 337 M HA -0.201 4.279 4.480 -0.000 0.000 0.264 337 M C 2.114 178.361 176.300 -0.087 0.000 1.062 337 M CA 1.475 56.731 55.300 -0.074 0.000 1.099 337 M CB -1.050 31.522 32.600 -0.046 0.000 1.394 337 M HN 0.210 nan 8.290 nan 0.000 0.426 338 K N 0.355 120.695 120.400 -0.099 0.000 2.044 338 K HA -0.134 4.185 4.320 -0.000 0.000 0.204 338 K C 1.162 177.672 176.600 -0.150 0.000 1.049 338 K CA 1.267 57.455 56.287 -0.164 0.000 0.945 338 K CB 0.204 32.541 32.500 -0.272 0.000 0.724 338 K HN 0.162 nan 8.250 nan 0.000 0.440 339 D N 0.716 121.045 120.400 -0.120 0.000 2.249 339 D HA -0.024 4.616 4.640 -0.000 0.000 0.205 339 D C -0.324 175.935 176.300 -0.069 0.000 0.962 339 D CA 0.549 54.493 54.000 -0.094 0.000 0.860 339 D CB 0.229 40.982 40.800 -0.078 0.000 0.955 339 D HN 0.139 nan 8.370 nan 0.000 0.505 340 K N 0.954 121.312 120.400 -0.069 0.000 3.372 340 K HA -0.106 4.214 4.320 -0.000 0.000 0.272 340 K C -2.409 174.173 176.600 -0.031 0.000 1.037 340 K CA -0.012 56.243 56.287 -0.053 0.000 0.777 340 K CB -1.365 31.108 32.500 -0.045 0.000 1.347 340 K HN 0.280 nan 8.250 nan 0.000 0.460 341 P HA 0.012 nan 4.420 nan 0.000 0.271 341 P C 0.316 177.627 177.300 0.017 0.000 1.218 341 P CA -0.060 63.040 63.100 0.001 0.000 0.780 341 P CB 0.794 32.503 31.700 0.015 0.000 0.901 342 K N 0.988 121.405 120.400 0.028 0.000 2.211 342 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 342 K C 1.145 177.772 176.600 0.046 0.000 1.047 342 K CA 1.813 58.120 56.287 0.033 0.000 0.935 342 K CB -0.197 32.321 32.500 0.029 0.000 0.728 342 K HN 0.594 nan 8.250 nan 0.000 0.452 343 D N 0.199 120.641 120.400 0.070 0.000 2.339 343 D HA -0.034 4.606 4.640 -0.000 0.000 0.217 343 D C 0.186 176.582 176.300 0.161 0.000 1.050 343 D CA -0.194 53.863 54.000 0.095 0.000 0.856 343 D CB -0.149 40.704 40.800 0.089 0.000 0.922 343 D HN -0.000 nan 8.370 nan 0.000 0.518 344 L N 0.519 121.812 121.223 0.115 0.000 2.305 344 L HA 0.363 4.703 4.340 -0.000 0.000 0.281 344 L C 0.377 177.273 176.870 0.044 0.000 1.085 344 L CA -0.312 54.564 54.840 0.059 0.000 0.813 344 L CB 0.908 42.891 42.059 -0.127 0.000 1.157 344 L HN -0.109 nan 8.230 nan 0.000 0.436 345 I N 2.076 122.684 120.570 0.064 0.000 4.049 345 I HA 0.249 4.419 4.170 -0.000 0.000 0.237 345 I C 0.225 176.356 176.117 0.024 0.000 1.076 345 I CA -0.270 61.058 61.300 0.047 0.000 1.610 345 I CB -0.004 38.038 38.000 0.071 0.000 1.544 345 I HN 0.413 nan 8.210 nan 0.000 0.458 346 K N 1.507 121.931 120.400 0.040 0.000 2.375 346 K HA 0.727 5.047 4.320 -0.000 0.000 0.249 346 K C -1.185 175.440 176.600 0.043 0.000 0.942 346 K CA -0.558 55.743 56.287 0.023 0.000 0.806 346 K CB 2.442 34.955 32.500 0.022 0.000 1.227 346 K HN 0.197 nan 8.250 nan 0.000 0.430 347 A N 1.492 124.331 122.820 0.032 0.000 2.337 347 A HA 0.704 5.024 4.320 -0.000 0.000 0.329 347 A C -0.846 176.782 177.584 0.074 0.000 1.146 347 A CA -0.663 51.424 52.037 0.084 0.000 0.800 347 A CB 1.089 20.163 19.000 0.124 0.000 1.220 347 A HN 0.319 nan 8.150 nan 0.000 0.472 348 V N 2.335 122.288 119.914 0.066 0.000 2.588 348 V HA 0.414 4.534 4.120 -0.000 0.000 0.304 348 V C -0.518 175.605 176.094 0.049 0.000 1.042 348 V CA -0.552 61.773 62.300 0.042 0.000 0.877 348 V CB 1.882 33.710 31.823 0.009 0.000 0.996 348 V HN 0.655 nan 8.190 nan 0.000 0.425 349 V N 6.054 125.996 119.914 0.046 0.000 2.350 349 V HA 0.443 4.563 4.120 -0.000 0.000 0.276 349 V C 0.010 176.115 176.094 0.019 0.000 1.028 349 V CA -0.316 62.004 62.300 0.033 0.000 0.860 349 V CB 1.312 33.133 31.823 -0.004 0.000 0.990 349 V HN 0.647 nan 8.190 nan 0.000 0.453 350 I N 6.140 126.683 120.570 -0.044 0.000 2.312 350 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 350 I C 0.376 176.551 176.117 0.097 0.000 1.031 350 I CA -0.189 61.121 61.300 0.017 0.000 1.293 350 I CB 0.739 38.735 38.000 -0.006 0.000 1.403 350 I HN 0.384 nan 8.210 nan 0.000 0.484 351 L N 0.000 121.298 121.223 0.125 0.000 2.949 351 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 351 L CA 0.000 54.931 54.840 0.152 0.000 0.813 351 L CB 0.000 42.148 42.059 0.148 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502