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 3fsr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLSIG KVGWIEKEKP APGPFDAIVR PLAVAPCTSD IHTVFEGAIG DATA SEQUENCE ERHNMILGHE AVGEVVEVGS EVKDFKPGDR VVVPAITPDW RTSEVQRGYH DATA SEQUENCE QHSGGMLAGW KFSNVKDGVF GEFFHVNDAD MNLAHLPKEI PLEAAVMIPD DATA SEQUENCE MMTTGFHGAE LADIQMGSSV VVIGIGAVGL MGIAGAKLRG AGRIIGVGSR DATA SEQUENCE PICVEAAKFY GATDILNYKN GHIVDQVMKL TNGKGVDRVI MAGGGSETLS DATA SEQUENCE QAVSMVKPGG IISNINYHGS GDALLIPRVE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RMERLIDLVF YKRVDPSKLV THVFRGFDNI EKAFMLMKDK PKDLIKPVVI DATA SEQUENCE LA 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 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.719 32.600 0.199 0.000 1.302 2 K N 0.760 121.185 120.400 0.042 0.000 2.270 2 K HA 0.692 5.011 4.320 -0.001 0.000 0.276 2 K C -0.094 176.661 176.600 0.258 0.000 1.023 2 K CA 0.108 56.469 56.287 0.124 0.000 0.955 2 K CB 1.359 33.823 32.500 -0.061 0.000 0.975 2 K HN 0.835 nan 8.250 nan 0.000 0.471 3 G N 2.420 111.440 108.800 0.368 0.000 2.734 3 G HA2 0.285 4.245 3.960 -0.001 0.000 0.293 3 G HA3 0.285 4.245 3.960 -0.001 0.000 0.293 3 G C -1.838 173.056 174.900 -0.011 0.000 1.422 3 G CA -0.701 44.542 45.100 0.239 0.000 1.177 3 G HN 0.425 nan 8.290 nan 0.000 0.565 4 F N 2.990 122.593 119.950 -0.577 0.000 2.445 4 F HA 0.678 5.205 4.527 -0.001 0.000 0.359 4 F C 0.369 175.897 175.800 -0.453 0.000 1.101 4 F CA -0.241 57.172 58.000 -0.977 0.000 1.177 4 F CB 0.971 39.122 39.000 -1.415 0.000 1.110 4 F HN 0.680 nan 8.300 nan 0.000 0.522 5 A N 6.940 129.222 122.820 -0.896 0.000 2.469 5 A HA 0.584 4.903 4.320 -0.001 0.000 0.299 5 A C -0.860 176.311 177.584 -0.688 0.000 1.098 5 A CA -1.027 50.646 52.037 -0.606 0.000 0.737 5 A CB 1.345 20.139 19.000 -0.343 0.000 1.312 5 A HN 0.867 nan 8.150 nan 0.000 0.414 6 M N 3.503 122.817 119.600 -0.478 0.000 2.455 6 M HA 0.249 4.729 4.480 -0.001 0.000 0.331 6 M C -0.496 175.609 176.300 -0.325 0.000 1.481 6 M CA -0.161 54.907 55.300 -0.387 0.000 1.362 6 M CB -0.494 31.944 32.600 -0.270 0.000 1.564 6 M HN 0.690 nan 8.290 nan 0.000 0.458 7 L N 3.132 124.161 121.223 -0.325 0.000 2.017 7 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 7 L C 1.034 177.758 176.870 -0.242 0.000 1.073 7 L CA 0.867 55.522 54.840 -0.310 0.000 0.745 7 L CB -0.894 41.037 42.059 -0.213 0.000 0.894 7 L HN 0.893 nan 8.230 nan 0.000 0.432 8 S N -2.335 113.280 115.700 -0.141 0.000 2.611 8 S HA 0.345 4.815 4.470 -0.001 0.000 0.268 8 S C -0.705 173.851 174.600 -0.072 0.000 1.156 8 S CA -0.978 57.190 58.200 -0.054 0.000 0.817 8 S CB 1.178 64.390 63.200 0.021 0.000 1.122 8 S HN 0.046 nan 8.310 nan 0.000 0.466 9 I N 1.948 122.495 120.570 -0.038 0.000 2.919 9 I HA 0.317 4.487 4.170 -0.001 0.000 0.299 9 I C 1.470 177.579 176.117 -0.014 0.000 1.221 9 I CA 2.259 63.536 61.300 -0.040 0.000 1.424 9 I CB -0.228 37.775 38.000 0.006 0.000 1.358 9 I HN 1.381 nan 8.210 nan 0.000 0.551 10 G N 5.471 114.236 108.800 -0.057 0.000 2.241 10 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.244 10 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.244 10 G C 0.349 175.334 174.900 0.141 0.000 0.998 10 G CA -0.110 45.070 45.100 0.134 0.000 0.621 10 G HN 0.548 nan 8.290 nan 0.000 0.519 11 K N 0.417 120.813 120.400 -0.007 0.000 2.270 11 K HA 0.660 4.979 4.320 -0.001 0.000 0.255 11 K C -0.221 176.299 176.600 -0.133 0.000 0.936 11 K CA -0.254 56.030 56.287 -0.004 0.000 0.809 11 K CB 2.848 35.344 32.500 -0.006 0.000 1.131 11 K HN 0.732 nan 8.250 nan 0.000 0.427 12 V N -1.352 118.491 119.914 -0.118 0.000 2.962 12 V HA 1.002 5.121 4.120 -0.001 0.000 0.313 12 V C -0.355 175.542 176.094 -0.328 0.000 1.099 12 V CA -0.527 61.557 62.300 -0.360 0.000 0.971 12 V CB 1.788 33.355 31.823 -0.428 0.000 1.028 12 V HN 0.895 nan 8.190 nan 0.000 0.430 13 G N 1.059 109.494 108.800 -0.609 0.000 2.466 13 G HA2 0.451 4.411 3.960 -0.001 0.000 0.291 13 G HA3 0.451 4.411 3.960 -0.001 0.000 0.291 13 G C -2.329 172.365 174.900 -0.343 0.000 1.460 13 G CA -0.871 44.061 45.100 -0.281 0.000 0.791 13 G HN 0.888 nan 8.290 nan 0.000 0.505 14 W N 1.384 122.701 121.300 0.029 0.000 2.388 14 W HA 0.565 5.225 4.660 -0.001 0.000 0.308 14 W C 1.126 177.644 176.519 -0.002 0.000 1.263 14 W CA -0.340 57.053 57.345 0.079 0.000 1.286 14 W CB 0.792 30.335 29.460 0.138 0.000 1.294 14 W HN 0.559 nan 8.180 nan 0.000 0.493 15 I N -0.705 119.953 120.570 0.147 0.000 3.619 15 I HA 0.698 4.867 4.170 -0.001 0.000 0.284 15 I C -0.659 175.532 176.117 0.123 0.000 1.240 15 I CA -1.247 60.103 61.300 0.083 0.000 1.016 15 I CB 2.013 40.002 38.000 -0.017 0.000 1.374 15 I HN 0.265 nan 8.210 nan 0.000 0.553 16 E N 0.968 121.214 120.200 0.077 0.000 2.293 16 E HA 0.544 4.893 4.350 -0.001 0.000 0.270 16 E C -1.522 175.114 176.600 0.061 0.000 0.879 16 E CA -0.741 55.705 56.400 0.078 0.000 0.756 16 E CB 2.290 32.028 29.700 0.062 0.000 1.208 16 E HN 0.570 nan 8.360 nan 0.000 0.428 17 K N 1.468 121.911 120.400 0.072 0.000 2.495 17 K HA 0.235 4.555 4.320 -0.001 0.000 0.268 17 K C -1.175 175.466 176.600 0.069 0.000 1.008 17 K CA -0.928 55.398 56.287 0.064 0.000 0.882 17 K CB 1.930 34.472 32.500 0.070 0.000 1.443 17 K HN 0.469 nan 8.250 nan 0.000 0.447 18 E N 2.163 122.397 120.200 0.057 0.000 2.376 18 E HA -0.029 4.321 4.350 -0.001 0.000 0.266 18 E C -0.768 175.874 176.600 0.069 0.000 1.009 18 E CA -0.042 56.389 56.400 0.050 0.000 0.902 18 E CB 0.757 30.476 29.700 0.033 0.000 0.972 18 E HN 0.299 nan 8.360 nan 0.000 0.439 19 K N 6.323 126.763 120.400 0.067 0.000 2.472 19 K HA 0.077 4.397 4.320 -0.001 0.000 0.280 19 K C -2.047 174.572 176.600 0.032 0.000 1.028 19 K CA -1.119 55.206 56.287 0.064 0.000 1.045 19 K CB 0.435 32.926 32.500 -0.016 0.000 0.902 19 K HN 0.279 nan 8.250 nan 0.000 0.478 20 P HA 0.147 nan 4.420 nan 0.000 0.274 20 P C -1.416 175.917 177.300 0.054 0.000 1.246 20 P CA -0.561 62.584 63.100 0.076 0.000 0.795 20 P CB 1.289 33.080 31.700 0.152 0.000 1.006 21 A N 1.831 124.696 122.820 0.075 0.000 2.401 21 A HA 0.728 5.048 4.320 -0.001 0.000 0.310 21 A C -2.599 175.076 177.584 0.152 0.000 1.075 21 A CA -1.594 50.481 52.037 0.064 0.000 0.746 21 A CB 0.939 19.952 19.000 0.022 0.000 1.277 21 A HN 0.428 nan 8.150 nan 0.000 0.425 22 P HA 0.373 nan 4.420 nan 0.000 0.292 22 P C 0.420 177.784 177.300 0.106 0.000 1.287 22 P CA 0.160 63.336 63.100 0.126 0.000 0.800 22 P CB 1.317 33.026 31.700 0.015 0.000 0.945 23 G N 3.842 112.743 108.800 0.168 0.000 2.683 23 G HA2 0.152 4.112 3.960 -0.001 0.000 0.260 23 G HA3 0.152 4.112 3.960 -0.001 0.000 0.260 23 G C -1.553 173.382 174.900 0.058 0.000 1.238 23 G CA -1.059 44.114 45.100 0.122 0.000 0.934 23 G HN 0.288 nan 8.290 nan 0.000 0.534 24 P HA -0.061 nan 4.420 nan 0.000 0.219 24 P C 0.883 177.965 177.300 -0.363 0.000 1.146 24 P CA 1.214 64.172 63.100 -0.236 0.000 0.808 24 P CB 0.037 31.502 31.700 -0.393 0.000 0.779 25 F N -1.890 118.083 119.950 0.038 0.000 2.678 25 F HA 0.175 4.702 4.527 -0.001 0.000 0.305 25 F C 0.852 176.662 175.800 0.018 0.000 1.090 25 F CA -0.234 57.787 58.000 0.036 0.000 1.272 25 F CB -0.079 38.949 39.000 0.046 0.000 1.060 25 F HN -0.200 nan 8.300 nan 0.000 0.576 26 D N 0.392 120.866 120.400 0.124 0.000 2.437 26 D HA 0.640 5.280 4.640 -0.001 0.000 0.259 26 D C -0.202 176.052 176.300 -0.076 0.000 1.118 26 D CA -0.233 53.757 54.000 -0.017 0.000 1.017 26 D CB 1.690 42.455 40.800 -0.059 0.000 1.120 26 D HN 0.022 nan 8.370 nan 0.000 0.541 27 A N 0.446 123.158 122.820 -0.180 0.000 2.475 27 A HA 0.582 4.901 4.320 -0.001 0.000 0.301 27 A C -1.137 176.340 177.584 -0.178 0.000 1.059 27 A CA -0.650 51.306 52.037 -0.135 0.000 0.710 27 A CB 1.187 20.118 19.000 -0.116 0.000 1.288 27 A HN 0.358 nan 8.150 nan 0.000 0.408 28 I N 1.910 122.409 120.570 -0.119 0.000 2.359 28 I HA 0.511 4.681 4.170 -0.001 0.000 0.294 28 I C -0.345 175.684 176.117 -0.147 0.000 0.987 28 I CA -0.565 60.668 61.300 -0.112 0.000 1.225 28 I CB 1.085 39.027 38.000 -0.097 0.000 1.366 28 I HN 0.303 nan 8.210 nan 0.000 0.466 29 V N 6.623 126.348 119.914 -0.313 0.000 2.735 29 V HA 0.529 4.649 4.120 -0.001 0.000 0.310 29 V C 0.053 175.895 176.094 -0.420 0.000 1.061 29 V CA -0.986 61.057 62.300 -0.429 0.000 0.913 29 V CB 2.456 33.859 31.823 -0.699 0.000 1.005 29 V HN 0.814 nan 8.190 nan 0.000 0.428 30 R N 4.563 124.992 120.500 -0.118 0.000 2.407 30 R HA 0.616 4.955 4.340 -0.001 0.000 0.303 30 R C -2.836 173.449 176.300 -0.025 0.000 0.981 30 R CA -1.807 54.237 56.100 -0.093 0.000 0.905 30 R CB 1.792 32.041 30.300 -0.085 0.000 1.099 30 R HN 0.404 nan 8.270 nan 0.000 0.459 31 P HA 0.074 nan 4.420 nan 0.000 0.276 31 P C 0.027 177.363 177.300 0.059 0.000 1.230 31 P CA -0.325 62.887 63.100 0.186 0.000 0.776 31 P CB 1.222 33.054 31.700 0.220 0.000 0.888 32 L N 1.592 122.848 121.223 0.055 0.000 2.316 32 L HA 0.319 4.658 4.340 -0.001 0.000 0.207 32 L C 1.166 178.031 176.870 -0.007 0.000 1.070 32 L CA 0.698 55.550 54.840 0.021 0.000 0.820 32 L CB -0.103 41.976 42.059 0.034 0.000 0.992 32 L HN 0.419 nan 8.230 nan 0.000 0.466 33 A N -0.051 122.771 122.820 0.002 0.000 2.574 33 A HA 0.668 4.988 4.320 -0.001 0.000 0.297 33 A C -1.056 176.525 177.584 -0.005 0.000 1.062 33 A CA -0.434 51.593 52.037 -0.018 0.000 0.686 33 A CB 1.820 20.813 19.000 -0.012 0.000 1.285 33 A HN -0.093 nan 8.150 nan 0.000 0.403 34 V N -2.370 117.540 119.914 -0.007 0.000 3.181 34 V HA 1.046 5.165 4.120 -0.001 0.000 0.308 34 V C -0.262 175.872 176.094 0.067 0.000 1.214 34 V CA -0.394 61.936 62.300 0.051 0.000 1.053 34 V CB 1.296 33.224 31.823 0.174 0.000 1.069 34 V HN 2.496 nan 8.190 nan 0.000 0.441 35 A N 2.130 125.020 122.820 0.118 0.000 2.515 35 A HA 1.030 5.349 4.320 -0.001 0.000 0.298 35 A C -3.209 174.500 177.584 0.208 0.000 1.059 35 A CA -1.666 50.430 52.037 0.099 0.000 0.698 35 A CB 2.179 21.186 19.000 0.012 0.000 1.289 35 A HN 0.792 nan 8.150 nan 0.000 0.404 36 P HA 0.529 nan 4.420 nan 0.000 0.284 36 P C -0.644 176.696 177.300 0.065 0.000 1.258 36 P CA -0.388 62.886 63.100 0.289 0.000 0.824 36 P CB 1.487 33.363 31.700 0.293 0.000 1.038 37 C N 1.572 120.883 119.300 0.019 0.000 2.667 37 C HA 0.432 4.891 4.460 -0.001 0.000 0.323 37 C C 2.247 177.232 174.990 -0.009 0.000 1.214 37 C CA 0.135 59.141 59.018 -0.020 0.000 1.721 37 C CB 0.777 28.489 27.740 -0.048 0.000 2.275 37 C HN 0.798 nan 8.230 nan 0.000 0.491 38 T N 0.440 114.960 114.554 -0.056 0.000 2.962 38 T HA -0.136 4.214 4.350 -0.001 0.000 0.270 38 T C 1.646 176.233 174.700 -0.188 0.000 1.088 38 T CA 1.765 63.757 62.100 -0.179 0.000 1.127 38 T CB -0.458 68.267 68.868 -0.239 0.000 0.883 38 T HN 0.952 nan 8.240 nan 0.000 0.493 39 S N 2.055 117.796 115.700 0.068 0.000 2.382 39 S HA -0.174 4.295 4.470 -0.001 0.000 0.228 39 S C 1.687 176.504 174.600 0.361 0.000 1.027 39 S CA 1.101 59.493 58.200 0.321 0.000 0.991 39 S CB -0.648 62.681 63.200 0.216 0.000 0.823 39 S HN 0.406 nan 8.310 nan 0.000 0.469 40 D N 1.485 122.066 120.400 0.302 0.000 2.221 40 D HA -0.017 4.622 4.640 -0.001 0.000 0.204 40 D C 1.857 178.364 176.300 0.344 0.000 0.982 40 D CA 0.823 55.050 54.000 0.378 0.000 0.857 40 D CB -0.136 40.963 40.800 0.499 0.000 0.934 40 D HN 0.416 nan 8.370 nan 0.000 0.475 41 I N 0.104 120.778 120.570 0.172 0.000 2.270 41 I HA -0.140 4.030 4.170 -0.001 0.000 0.239 41 I C 2.045 178.288 176.117 0.211 0.000 1.080 41 I CA 0.867 62.253 61.300 0.143 0.000 1.383 41 I CB -1.459 36.520 38.000 -0.035 0.000 1.097 41 I HN 0.113 nan 8.210 nan 0.000 0.420 42 H N 0.610 119.784 119.070 0.174 0.000 2.501 42 H HA -0.188 4.367 4.556 -0.001 0.000 0.296 42 H C 2.152 177.572 175.328 0.153 0.000 1.115 42 H CA 1.861 57.969 56.048 0.100 0.000 1.242 42 H CB 0.063 29.792 29.762 -0.054 0.000 1.363 42 H HN 0.494 nan 8.280 nan 0.000 0.537 43 T N -3.155 111.602 114.554 0.338 0.000 3.023 43 T HA 0.053 4.402 4.350 -0.001 0.000 0.249 43 T C 2.015 176.782 174.700 0.111 0.000 1.050 43 T CA 0.438 62.692 62.100 0.257 0.000 1.088 43 T CB -0.265 68.792 68.868 0.315 0.000 0.946 43 T HN 0.082 nan 8.240 nan 0.000 0.480 44 V N 0.256 120.194 119.914 0.040 0.000 2.379 44 V HA 0.210 4.330 4.120 -0.001 0.000 0.243 44 V C 1.684 177.605 176.094 -0.289 0.000 1.035 44 V CA 1.188 63.356 62.300 -0.219 0.000 1.035 44 V CB -0.589 30.969 31.823 -0.442 0.000 0.673 44 V HN 0.457 nan 8.190 nan 0.000 0.457 45 F N -0.524 119.504 119.950 0.131 0.000 2.639 45 F HA 0.330 4.857 4.527 -0.001 0.000 0.302 45 F C 1.646 177.493 175.800 0.078 0.000 1.097 45 F CA 0.118 58.173 58.000 0.092 0.000 1.294 45 F CB 0.279 39.324 39.000 0.075 0.000 1.027 45 F HN 0.165 nan 8.300 nan 0.000 0.550 46 E N -0.834 119.488 120.200 0.202 0.000 2.673 46 E HA 0.190 4.540 4.350 -0.001 0.000 0.215 46 E C 1.379 178.038 176.600 0.098 0.000 0.935 46 E CA 0.463 56.950 56.400 0.145 0.000 1.341 46 E CB 0.513 30.304 29.700 0.153 0.000 1.277 46 E HN 0.139 nan 8.360 nan 0.000 0.667 47 G N 1.676 110.534 108.800 0.097 0.000 2.441 47 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.298 47 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.298 47 G C 0.845 175.799 174.900 0.090 0.000 0.949 47 G CA 0.571 45.719 45.100 0.081 0.000 1.072 47 G HN 0.430 nan 8.290 nan 0.000 0.512 48 A N -1.014 121.878 122.820 0.120 0.000 2.178 48 A HA 0.296 4.615 4.320 -0.001 0.000 0.218 48 A C 1.621 179.312 177.584 0.178 0.000 1.157 48 A CA 1.604 53.698 52.037 0.096 0.000 0.689 48 A CB 0.141 19.125 19.000 -0.027 0.000 0.787 48 A HN 1.174 nan 8.150 nan 0.000 0.465 49 I N -1.188 119.495 120.570 0.188 0.000 2.913 49 I HA 0.453 4.623 4.170 -0.001 0.000 0.334 49 I C 0.512 176.664 176.117 0.057 0.000 1.449 49 I CA 0.967 62.353 61.300 0.144 0.000 0.867 49 I CB 0.056 38.165 38.000 0.181 0.000 1.918 49 I HN 0.519 nan 8.210 nan 0.000 0.556 50 G N 1.968 110.797 108.800 0.049 0.000 2.860 50 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.553 50 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.553 50 G C -0.268 174.640 174.900 0.013 0.000 1.439 50 G CA -0.085 45.027 45.100 0.020 0.000 0.879 50 G HN 0.631 nan 8.290 nan 0.000 0.545 51 E N 0.080 120.282 120.200 0.005 0.000 2.349 51 E HA 0.730 5.079 4.350 -0.001 0.000 0.262 51 E C 0.754 177.351 176.600 -0.006 0.000 1.088 51 E CA -0.283 56.119 56.400 0.003 0.000 0.899 51 E CB 0.555 30.260 29.700 0.008 0.000 1.044 51 E HN 0.655 nan 8.360 nan 0.000 0.420 52 R N 1.360 121.859 120.500 -0.002 0.000 2.752 52 R HA 0.342 4.682 4.340 -0.001 0.000 0.271 52 R C -1.110 175.218 176.300 0.046 0.000 1.026 52 R CA -0.803 55.297 56.100 -0.000 0.000 0.901 52 R CB 1.483 31.759 30.300 -0.041 0.000 1.243 52 R HN 0.772 nan 8.270 nan 0.000 0.463 53 H N 1.489 120.521 119.070 -0.062 0.000 2.877 53 H HA 0.227 4.783 4.556 -0.001 0.000 0.347 53 H C -0.750 174.538 175.328 -0.068 0.000 1.042 53 H CA -0.111 55.900 56.048 -0.061 0.000 1.276 53 H CB 1.152 30.886 29.762 -0.046 0.000 1.681 53 H HN 0.707 nan 8.280 nan 0.000 0.521 54 N N 3.492 121.868 118.700 -0.541 0.000 2.714 54 N HA -0.217 4.522 4.740 -0.001 0.000 0.253 54 N C -0.274 175.124 175.510 -0.185 0.000 1.024 54 N CA 0.609 53.430 53.050 -0.383 0.000 0.726 54 N CB -0.523 37.737 38.487 -0.378 0.000 0.908 54 N HN 0.582 nan 8.380 nan 0.000 0.542 55 M N 2.056 121.552 119.600 -0.174 0.000 2.055 55 M HA 0.313 4.792 4.480 -0.001 0.000 0.346 55 M C 0.026 176.246 176.300 -0.134 0.000 1.074 55 M CA -0.556 54.675 55.300 -0.115 0.000 1.009 55 M CB 0.506 33.049 32.600 -0.095 0.000 1.423 55 M HN 0.045 nan 8.290 nan 0.000 0.410 56 I N 5.314 125.828 120.570 -0.094 0.000 2.989 56 I HA -0.170 4.000 4.170 -0.001 0.000 0.311 56 I C -0.059 176.000 176.117 -0.096 0.000 1.221 56 I CA 0.567 61.817 61.300 -0.084 0.000 1.449 56 I CB -0.070 37.936 38.000 0.010 0.000 1.325 56 I HN 0.707 nan 8.210 nan 0.000 0.557 57 L N 4.956 126.106 121.223 -0.122 0.000 2.416 57 L HA 0.761 5.100 4.340 -0.001 0.000 0.263 57 L C 0.618 177.129 176.870 -0.597 0.000 1.065 57 L CA -0.449 54.287 54.840 -0.174 0.000 0.798 57 L CB 1.104 43.101 42.059 -0.104 0.000 1.267 57 L HN 0.875 nan 8.230 nan 0.000 0.467 58 G N 0.306 108.651 108.800 -0.758 0.000 2.895 58 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.686 58 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.686 58 G C -0.452 173.971 174.900 -0.795 0.000 1.108 58 G CA -0.095 44.138 45.100 -1.445 0.000 0.761 58 G HN 1.076 nan 8.290 nan 0.000 0.611 59 H N 0.045 118.833 119.070 -0.470 0.000 2.865 59 H HA 0.401 4.957 4.556 -0.001 0.000 0.247 59 H C -0.169 174.988 175.328 -0.284 0.000 1.181 59 H CA 0.079 55.940 56.048 -0.311 0.000 0.975 59 H CB 0.834 30.627 29.762 0.052 0.000 1.899 59 H HN 0.534 nan 8.280 nan 0.000 0.651 60 E N 1.677 121.656 120.200 -0.367 0.000 2.182 60 E HA 0.693 5.042 4.350 -0.001 0.000 0.258 60 E C -1.123 175.362 176.600 -0.192 0.000 0.879 60 E CA -0.727 55.556 56.400 -0.195 0.000 0.754 60 E CB 2.196 31.810 29.700 -0.143 0.000 1.162 60 E HN 0.501 nan 8.360 nan 0.000 0.419 61 A N 2.054 124.774 122.820 -0.168 0.000 2.547 61 A HA 0.602 4.921 4.320 -0.001 0.000 0.297 61 A C -0.758 176.832 177.584 0.010 0.000 1.056 61 A CA -0.808 51.170 52.037 -0.099 0.000 0.688 61 A CB 1.245 20.113 19.000 -0.220 0.000 1.282 61 A HN 0.413 nan 8.150 nan 0.000 0.400 62 V N 0.069 120.010 119.914 0.046 0.000 2.612 62 V HA 1.031 5.150 4.120 -0.001 0.000 0.301 62 V C 0.280 176.443 176.094 0.114 0.000 1.046 62 V CA 0.370 62.716 62.300 0.076 0.000 0.946 62 V CB 1.175 33.030 31.823 0.053 0.000 1.003 62 V HN 1.881 nan 8.190 nan 0.000 0.459 63 G N 2.198 111.068 108.800 0.118 0.000 2.721 63 G HA2 0.590 4.550 3.960 -0.001 0.000 0.296 63 G HA3 0.590 4.550 3.960 -0.001 0.000 0.296 63 G C -1.700 173.234 174.900 0.055 0.000 1.383 63 G CA -0.613 44.548 45.100 0.101 0.000 0.788 63 G HN 1.005 nan 8.290 nan 0.000 0.500 64 E N -0.086 120.132 120.200 0.031 0.000 2.176 64 E HA 0.506 4.856 4.350 -0.001 0.000 0.267 64 E C -0.671 175.938 176.600 0.014 0.000 0.893 64 E CA -0.598 55.826 56.400 0.039 0.000 0.761 64 E CB 2.072 31.804 29.700 0.053 0.000 1.133 64 E HN 0.208 nan 8.360 nan 0.000 0.409 65 V N 5.258 125.186 119.914 0.023 0.000 2.521 65 V HA -0.009 4.111 4.120 -0.001 0.000 0.286 65 V C 1.203 177.316 176.094 0.033 0.000 1.034 65 V CA 0.294 62.596 62.300 0.004 0.000 1.045 65 V CB 1.029 32.873 31.823 0.035 0.000 0.974 65 V HN 0.718 nan 8.190 nan 0.000 0.480 66 V N 1.393 121.320 119.914 0.021 0.000 3.635 66 V HA 0.480 4.599 4.120 -0.001 0.000 0.266 66 V C 0.396 176.485 176.094 -0.008 0.000 1.316 66 V CA 0.498 62.821 62.300 0.038 0.000 1.060 66 V CB 0.169 32.053 31.823 0.102 0.000 0.820 66 V HN 0.856 nan 8.190 nan 0.000 0.447 67 E N 0.241 120.425 120.200 -0.028 0.000 2.380 67 E HA 0.583 4.933 4.350 -0.001 0.000 0.281 67 E C -1.783 174.799 176.600 -0.029 0.000 0.999 67 E CA -0.378 56.000 56.400 -0.036 0.000 0.800 67 E CB 2.877 32.534 29.700 -0.071 0.000 1.228 67 E HN 0.401 nan 8.360 nan 0.000 0.436 68 V N -0.057 119.848 119.914 -0.016 0.000 3.049 68 V HA 0.913 5.033 4.120 -0.001 0.000 0.309 68 V C 0.269 176.349 176.094 -0.024 0.000 1.148 68 V CA -0.217 62.077 62.300 -0.010 0.000 0.990 68 V CB 1.381 33.220 31.823 0.027 0.000 1.039 68 V HN 0.725 nan 8.190 nan 0.000 0.430 69 G N 1.105 109.885 108.800 -0.034 0.000 2.616 69 G HA2 0.411 4.371 3.960 -0.001 0.000 0.268 69 G HA3 0.411 4.371 3.960 -0.001 0.000 0.268 69 G C 0.985 175.828 174.900 -0.095 0.000 1.213 69 G CA 0.108 45.169 45.100 -0.066 0.000 0.926 69 G HN 1.703 nan 8.290 nan 0.000 0.523 70 S N -1.054 114.568 115.700 -0.131 0.000 2.481 70 S HA -0.012 4.458 4.470 -0.001 0.000 0.231 70 S C 1.293 175.792 174.600 -0.168 0.000 0.996 70 S CA 0.977 59.102 58.200 -0.124 0.000 0.942 70 S CB 0.134 63.267 63.200 -0.112 0.000 0.768 70 S HN 0.509 nan 8.310 nan 0.000 0.520 71 E N 1.106 121.127 120.200 -0.298 0.000 2.472 71 E HA 0.253 4.603 4.350 -0.001 0.000 0.196 71 E C -0.072 176.442 176.600 -0.143 0.000 1.033 71 E CA -0.043 56.141 56.400 -0.359 0.000 0.886 71 E CB 0.310 29.393 29.700 -1.029 0.000 0.944 71 E HN 0.357 nan 8.360 nan 0.000 0.492 72 V N 3.002 122.872 119.914 -0.074 0.000 2.479 72 V HA -0.001 4.119 4.120 -0.001 0.000 0.281 72 V C 1.371 177.494 176.094 0.047 0.000 1.031 72 V CA 0.462 62.792 62.300 0.050 0.000 1.038 72 V CB 0.992 32.862 31.823 0.077 0.000 0.981 72 V HN 0.011 nan 8.190 nan 0.000 0.478 73 K N 2.231 122.669 120.400 0.063 0.000 2.365 73 K HA 0.150 4.469 4.320 -0.001 0.000 0.195 73 K C 0.428 177.012 176.600 -0.027 0.000 1.079 73 K CA 0.280 56.577 56.287 0.017 0.000 0.979 73 K CB 0.505 33.013 32.500 0.014 0.000 0.929 73 K HN 0.575 nan 8.250 nan 0.000 0.523 74 D N -0.506 119.857 120.400 -0.060 0.000 2.407 74 D HA 0.158 4.797 4.640 -0.001 0.000 0.208 74 D C -0.350 175.602 176.300 -0.580 0.000 1.083 74 D CA 0.198 54.007 54.000 -0.318 0.000 0.844 74 D CB 0.412 40.932 40.800 -0.466 0.000 0.967 74 D HN -0.036 nan 8.370 nan 0.000 0.506 75 F N 0.726 120.715 119.950 0.066 0.000 2.576 75 F HA 0.424 4.950 4.527 -0.001 0.000 0.313 75 F C 0.232 176.062 175.800 0.050 0.000 1.078 75 F CA -1.126 56.918 58.000 0.073 0.000 0.921 75 F CB 1.960 40.951 39.000 -0.014 0.000 1.232 75 F HN -0.394 nan 8.300 nan 0.000 0.459 76 K N 0.230 120.767 120.400 0.229 0.000 2.509 76 K HA 0.674 4.994 4.320 -0.001 0.000 0.266 76 K C -3.337 173.333 176.600 0.116 0.000 0.987 76 K CA -2.442 53.921 56.287 0.127 0.000 0.868 76 K CB 1.673 34.219 32.500 0.076 0.000 1.421 76 K HN 0.078 nan 8.250 nan 0.000 0.444 77 P HA -0.010 nan 4.420 nan 0.000 0.262 77 P C 0.496 177.838 177.300 0.070 0.000 1.182 77 P CA 1.532 64.668 63.100 0.060 0.000 0.761 77 P CB 0.503 32.226 31.700 0.038 0.000 0.795 78 G N 2.183 111.028 108.800 0.075 0.000 2.238 78 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.217 78 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.217 78 G C -0.111 174.847 174.900 0.097 0.000 0.996 78 G CA -0.436 44.709 45.100 0.075 0.000 0.632 78 G HN 0.493 nan 8.290 nan 0.000 0.503 79 D N 1.504 121.986 120.400 0.137 0.000 2.425 79 D HA 0.363 5.003 4.640 -0.001 0.000 0.247 79 D C 0.976 177.377 176.300 0.168 0.000 1.147 79 D CA 0.171 54.293 54.000 0.204 0.000 0.879 79 D CB 0.528 41.540 40.800 0.353 0.000 1.179 79 D HN 0.362 nan 8.370 nan 0.000 0.456 80 R N 1.099 121.698 120.500 0.165 0.000 2.340 80 R HA 0.395 4.735 4.340 -0.001 0.000 0.300 80 R C -0.228 176.160 176.300 0.146 0.000 1.069 80 R CA -0.565 55.611 56.100 0.128 0.000 0.984 80 R CB 0.916 31.281 30.300 0.108 0.000 1.003 80 R HN 0.253 nan 8.270 nan 0.000 0.459 81 V N -0.242 119.725 119.914 0.087 0.000 2.876 81 V HA 0.481 4.601 4.120 -0.001 0.000 0.312 81 V C -0.217 175.906 176.094 0.049 0.000 1.085 81 V CA -1.114 61.212 62.300 0.044 0.000 0.945 81 V CB 2.061 33.833 31.823 -0.085 0.000 1.017 81 V HN 0.350 nan 8.190 nan 0.000 0.428 82 V N 3.893 123.833 119.914 0.043 0.000 2.461 82 V HA 0.378 4.497 4.120 -0.001 0.000 0.275 82 V C 0.136 176.254 176.094 0.040 0.000 1.047 82 V CA -0.249 62.080 62.300 0.047 0.000 0.955 82 V CB 1.407 33.259 31.823 0.049 0.000 0.988 82 V HN 0.752 nan 8.190 nan 0.000 0.471 83 V N 8.563 128.522 119.914 0.075 0.000 2.328 83 V HA 0.323 4.443 4.120 -0.001 0.000 0.278 83 V C -1.932 174.235 176.094 0.123 0.000 1.021 83 V CA -1.826 60.548 62.300 0.124 0.000 0.838 83 V CB 1.454 33.414 31.823 0.230 0.000 0.999 83 V HN 0.737 nan 8.190 nan 0.000 0.447 84 P HA 0.081 nan 4.420 nan 0.000 0.267 84 P C 0.579 177.984 177.300 0.175 0.000 1.200 84 P CA 0.023 63.190 63.100 0.111 0.000 0.772 84 P CB 1.241 33.002 31.700 0.102 0.000 0.855 85 A N 3.038 125.933 122.820 0.124 0.000 1.968 85 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 85 A C 1.118 178.794 177.584 0.154 0.000 1.169 85 A CA 1.167 53.309 52.037 0.173 0.000 0.638 85 A CB -0.644 18.381 19.000 0.040 0.000 0.812 85 A HN 0.470 nan 8.150 nan 0.000 0.446 86 I N 1.476 122.083 120.570 0.061 0.000 2.312 86 I HA 0.215 4.385 4.170 -0.001 0.000 0.291 86 I C 0.314 176.454 176.117 0.038 0.000 1.031 86 I CA 0.207 61.534 61.300 0.044 0.000 1.293 86 I CB 1.253 39.260 38.000 0.012 0.000 1.403 86 I HN 0.190 nan 8.210 nan 0.000 0.484 87 T N 5.069 119.597 114.554 -0.043 0.000 3.250 87 T HA 0.544 4.893 4.350 -0.001 0.000 0.391 87 T C -2.676 171.952 174.700 -0.120 0.000 1.502 87 T CA -2.024 60.045 62.100 -0.052 0.000 1.320 87 T CB 0.615 69.400 68.868 -0.139 0.000 1.102 87 T HN 0.127 nan 8.240 nan 0.000 0.610 88 P HA 0.274 nan 4.420 nan 0.000 0.274 88 P C -0.305 176.772 177.300 -0.371 0.000 1.246 88 P CA -0.373 62.490 63.100 -0.395 0.000 0.795 88 P CB 0.571 31.822 31.700 -0.749 0.000 1.006 89 D N 0.445 120.682 120.400 -0.270 0.000 2.339 89 D HA 0.014 4.654 4.640 -0.001 0.000 0.256 89 D C 0.037 176.216 176.300 -0.201 0.000 1.214 89 D CA -0.055 53.859 54.000 -0.142 0.000 0.877 89 D CB 0.074 40.820 40.800 -0.091 0.000 1.111 89 D HN 0.285 nan 8.370 nan 0.000 0.478 90 W N 3.133 124.407 121.300 -0.043 0.000 3.047 90 W HA 0.144 4.804 4.660 -0.001 0.000 0.250 90 W C 1.054 177.552 176.519 -0.035 0.000 1.314 90 W CA -0.348 56.974 57.345 -0.038 0.000 1.540 90 W CB 0.363 29.787 29.460 -0.059 0.000 1.127 90 W HN 0.140 nan 8.180 nan 0.000 0.679 91 R N 1.323 121.892 120.500 0.114 0.000 3.436 91 R HA 0.209 4.549 4.340 -0.001 0.000 0.247 91 R C -0.046 176.270 176.300 0.028 0.000 1.434 91 R CA 0.139 56.277 56.100 0.062 0.000 1.543 91 R CB -0.005 30.303 30.300 0.014 0.000 1.289 91 R HN -0.115 nan 8.270 nan 0.000 0.664 92 T N -3.746 110.827 114.554 0.033 0.000 2.843 92 T HA 0.136 4.485 4.350 -0.001 0.000 0.302 92 T C 1.307 176.027 174.700 0.033 0.000 1.232 92 T CA -0.560 61.550 62.100 0.016 0.000 1.009 92 T CB 1.601 70.462 68.868 -0.011 0.000 1.254 92 T HN 0.153 nan 8.240 nan 0.000 0.504 93 S N 0.900 116.617 115.700 0.029 0.000 2.359 93 S HA -0.182 4.287 4.470 -0.001 0.000 0.224 93 S C 1.580 176.217 174.600 0.060 0.000 1.035 93 S CA 1.609 59.833 58.200 0.041 0.000 1.018 93 S CB -0.947 62.272 63.200 0.030 0.000 0.876 93 S HN 0.820 nan 8.310 nan 0.000 0.448 94 E N 1.209 121.443 120.200 0.057 0.000 2.097 94 E HA -0.092 4.258 4.350 -0.001 0.000 0.196 94 E C 2.103 178.771 176.600 0.113 0.000 1.000 94 E CA 1.260 57.717 56.400 0.095 0.000 0.804 94 E CB -0.704 29.045 29.700 0.081 0.000 0.740 94 E HN 0.407 nan 8.360 nan 0.000 0.454 95 V N 0.788 120.744 119.914 0.070 0.000 2.427 95 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 95 V C 2.138 178.307 176.094 0.125 0.000 1.051 95 V CA 1.820 64.178 62.300 0.097 0.000 1.048 95 V CB -0.414 31.474 31.823 0.109 0.000 0.666 95 V HN 0.311 nan 8.190 nan 0.000 0.456 96 Q N -0.467 119.394 119.800 0.102 0.000 2.224 96 Q HA -0.121 4.218 4.340 -0.001 0.000 0.203 96 Q C 2.198 178.254 176.000 0.094 0.000 0.970 96 Q CA 0.961 56.818 55.803 0.090 0.000 0.865 96 Q CB -0.143 28.637 28.738 0.070 0.000 0.922 96 Q HN 0.577 nan 8.270 nan 0.000 0.445 97 R N -0.360 120.211 120.500 0.118 0.000 2.323 97 R HA 0.023 4.363 4.340 -0.001 0.000 0.198 97 R C 0.867 177.265 176.300 0.163 0.000 0.988 97 R CA 0.579 56.775 56.100 0.160 0.000 1.041 97 R CB 0.185 30.610 30.300 0.209 0.000 0.926 97 R HN 0.351 nan 8.270 nan 0.000 0.476 98 G N 0.577 109.425 108.800 0.080 0.000 2.147 98 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.244 98 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.244 98 G C -0.355 174.342 174.900 -0.339 0.000 1.005 98 G CA -0.086 44.965 45.100 -0.082 0.000 0.713 98 G HN 0.424 nan 8.290 nan 0.000 0.515 99 Y N 0.882 121.219 120.300 0.061 0.000 2.511 99 Y HA 0.297 4.846 4.550 -0.001 0.000 0.356 99 Y C 1.725 177.563 175.900 -0.103 0.000 1.002 99 Y CA -0.443 57.663 58.100 0.009 0.000 1.127 99 Y CB -0.154 38.388 38.460 0.137 0.000 1.137 99 Y HN 0.480 nan 8.280 nan 0.000 0.652 100 H N -0.956 118.059 119.070 -0.093 0.000 2.426 100 H HA -0.194 4.362 4.556 -0.001 0.000 0.298 100 H C 0.731 175.858 175.328 -0.336 0.000 1.107 100 H CA 1.880 57.723 56.048 -0.343 0.000 1.298 100 H CB 0.158 29.486 29.762 -0.723 0.000 1.377 100 H HN 0.473 nan 8.280 nan 0.000 0.519 101 Q N 0.634 120.000 119.800 -0.724 0.000 2.248 101 Q HA -0.115 4.224 4.340 -0.001 0.000 0.208 101 Q C 0.952 176.560 176.000 -0.652 0.000 0.984 101 Q CA 1.444 56.831 55.803 -0.694 0.000 0.875 101 Q CB -0.038 28.183 28.738 -0.862 0.000 0.910 101 Q HN 0.764 nan 8.270 nan 0.000 0.433 102 H N -1.553 117.465 119.070 -0.087 0.000 2.486 102 H HA 0.259 4.815 4.556 -0.001 0.000 0.284 102 H C -0.187 175.101 175.328 -0.066 0.000 1.103 102 H CA -0.193 55.819 56.048 -0.060 0.000 1.089 102 H CB 0.378 30.110 29.762 -0.049 0.000 1.603 102 H HN 0.003 nan 8.280 nan 0.000 0.557 103 S N 0.581 116.246 115.700 -0.059 0.000 2.506 103 S HA 0.250 4.720 4.470 -0.001 0.000 0.291 103 S C 1.465 176.025 174.600 -0.067 0.000 1.230 103 S CA 0.911 59.062 58.200 -0.080 0.000 1.107 103 S CB -0.323 62.764 63.200 -0.188 0.000 0.942 103 S HN 0.823 nan 8.310 nan 0.000 0.502 104 G N 2.892 111.669 108.800 -0.038 0.000 2.175 104 G HA2 0.125 4.084 3.960 -0.001 0.000 0.244 104 G HA3 0.125 4.084 3.960 -0.001 0.000 0.244 104 G C 0.856 175.737 174.900 -0.031 0.000 0.982 104 G CA -0.037 45.038 45.100 -0.041 0.000 0.641 104 G HN 2.006 nan 8.290 nan 0.000 0.527 105 G N -1.405 107.390 108.800 -0.008 0.000 2.340 105 G HA2 0.440 4.400 3.960 -0.001 0.000 0.527 105 G HA3 0.440 4.400 3.960 -0.001 0.000 0.527 105 G C -0.185 174.741 174.900 0.043 0.000 1.381 105 G CA 0.063 45.161 45.100 -0.002 0.000 1.001 105 G HN 1.455 nan 8.290 nan 0.000 0.626 106 M N 1.536 121.154 119.600 0.030 0.000 2.327 106 M HA 0.366 4.845 4.480 -0.001 0.000 0.353 106 M C 1.389 177.776 176.300 0.145 0.000 1.539 106 M CA 0.762 56.116 55.300 0.089 0.000 1.039 106 M CB -0.499 32.100 32.600 -0.000 0.000 1.967 106 M HN 1.108 nan 8.290 nan 0.000 0.459 107 L N 2.923 124.339 121.223 0.323 0.000 4.884 107 L HA -0.332 4.008 4.340 -0.001 0.000 0.430 107 L C 1.282 178.157 176.870 0.007 0.000 1.087 107 L CA 0.565 55.490 54.840 0.143 0.000 1.033 107 L CB -2.497 39.657 42.059 0.160 0.000 2.030 107 L HN 0.912 nan 8.230 nan 0.000 0.762 108 A N 0.328 123.131 122.820 -0.028 0.000 2.119 108 A HA 0.184 4.504 4.320 -0.001 0.000 0.217 108 A C 2.131 179.640 177.584 -0.125 0.000 1.153 108 A CA 1.642 53.619 52.037 -0.100 0.000 0.692 108 A CB -0.454 18.498 19.000 -0.079 0.000 0.799 108 A HN 0.580 nan 8.150 nan 0.000 0.458 109 G N -1.475 107.249 108.800 -0.127 0.000 2.498 109 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.219 109 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.219 109 G C 0.452 175.322 174.900 -0.051 0.000 1.119 109 G CA 0.634 45.650 45.100 -0.141 0.000 0.766 109 G HN 0.636 nan 8.290 nan 0.000 0.552 110 W N 1.959 123.127 121.300 -0.220 0.000 2.311 110 W HA 0.599 5.258 4.660 -0.001 0.000 0.317 110 W C 0.662 177.058 176.519 -0.206 0.000 1.065 110 W CA -1.998 55.213 57.345 -0.224 0.000 1.364 110 W CB 0.646 29.952 29.460 -0.257 0.000 1.233 110 W HN -0.093 nan 8.180 nan 0.000 0.409 111 K N 3.982 124.286 120.400 -0.159 0.000 2.216 111 K HA 0.088 4.407 4.320 -0.001 0.000 0.207 111 K C 0.224 176.680 176.600 -0.242 0.000 1.041 111 K CA 0.038 56.130 56.287 -0.324 0.000 0.966 111 K CB -0.303 31.993 32.500 -0.339 0.000 0.955 111 K HN 0.035 nan 8.250 nan 0.000 0.468 112 F N 3.381 123.346 119.950 0.025 0.000 2.549 112 F HA -0.177 4.350 4.527 -0.001 0.000 0.400 112 F C 1.287 177.144 175.800 0.095 0.000 1.011 112 F CA 0.981 59.010 58.000 0.050 0.000 1.148 112 F CB -0.533 38.515 39.000 0.080 0.000 0.993 112 F HN 0.366 nan 8.300 nan 0.000 0.540 113 S N 0.943 116.752 115.700 0.181 0.000 3.257 113 S HA -0.374 4.096 4.470 -0.001 0.000 0.300 113 S C 1.210 175.770 174.600 -0.068 0.000 1.275 113 S CA 1.364 59.620 58.200 0.093 0.000 1.023 113 S CB -1.868 61.443 63.200 0.184 0.000 1.180 113 S HN 0.789 nan 8.310 nan 0.000 0.660 114 N N 1.154 119.587 118.700 -0.445 0.000 2.571 114 N HA 0.214 4.954 4.740 -0.001 0.000 0.195 114 N C 1.313 176.524 175.510 -0.499 0.000 1.040 114 N CA 1.786 54.307 53.050 -0.882 0.000 0.890 114 N CB 0.641 37.933 38.487 -1.993 0.000 1.233 114 N HN 1.248 nan 8.380 nan 0.000 0.435 115 V N -2.738 116.941 119.914 -0.391 0.000 3.440 115 V HA 0.438 4.558 4.120 -0.001 0.000 0.301 115 V C -0.259 175.736 176.094 -0.165 0.000 1.555 115 V CA -0.329 61.822 62.300 -0.250 0.000 1.095 115 V CB -0.542 31.130 31.823 -0.251 0.000 0.936 115 V HN 0.341 nan 8.190 nan 0.000 0.452 116 K N -0.780 119.542 120.400 -0.130 0.000 2.522 116 K HA 0.508 4.828 4.320 -0.001 0.000 0.275 116 K C -1.712 174.913 176.600 0.042 0.000 1.006 116 K CA -0.692 55.566 56.287 -0.048 0.000 0.890 116 K CB 1.857 34.323 32.500 -0.057 0.000 1.475 116 K HN -0.051 nan 8.250 nan 0.000 0.441 117 D N 0.996 121.448 120.400 0.087 0.000 2.488 117 D HA 0.155 4.794 4.640 -0.001 0.000 0.238 117 D C 0.504 176.937 176.300 0.222 0.000 1.138 117 D CA 0.663 54.733 54.000 0.117 0.000 0.873 117 D CB 1.038 41.913 40.800 0.125 0.000 1.183 117 D HN 0.667 nan 8.370 nan 0.000 0.458 118 G N 0.096 108.944 108.800 0.079 0.000 2.494 118 G HA2 0.296 4.256 3.960 -0.001 0.000 0.270 118 G HA3 0.296 4.256 3.960 -0.001 0.000 0.270 118 G C 1.033 175.727 174.900 -0.343 0.000 1.423 118 G CA -0.118 44.926 45.100 -0.093 0.000 1.055 118 G HN 0.385 nan 8.290 nan 0.000 0.536 119 V N -3.226 116.249 119.914 -0.731 0.000 3.649 119 V HA 0.320 4.440 4.120 -0.001 0.000 0.275 119 V C 0.743 176.786 176.094 -0.085 0.000 1.281 119 V CA 0.109 61.945 62.300 -0.774 0.000 1.143 119 V CB -0.692 30.415 31.823 -1.193 0.000 0.892 119 V HN 0.295 nan 8.190 nan 0.000 0.441 120 F N 3.123 123.018 119.950 -0.093 0.000 2.859 120 F HA 0.734 5.261 4.527 -0.001 0.000 0.315 120 F C 1.146 177.056 175.800 0.185 0.000 1.207 120 F CA -0.648 57.361 58.000 0.014 0.000 1.370 120 F CB -0.623 38.348 39.000 -0.048 0.000 1.314 120 F HN 0.315 nan 8.300 nan 0.000 0.555 121 G N -0.555 108.535 108.800 0.484 0.000 2.733 121 G HA2 0.324 4.283 3.960 -0.001 0.000 0.288 121 G HA3 0.324 4.283 3.960 -0.001 0.000 0.288 121 G C 0.451 175.681 174.900 0.550 0.000 1.373 121 G CA -0.539 44.853 45.100 0.486 0.000 0.895 121 G HN 0.171 nan 8.290 nan 0.000 0.479 122 E N -1.097 119.237 120.200 0.225 0.000 2.204 122 E HA 0.038 4.388 4.350 -0.001 0.000 0.194 122 E C -0.437 175.909 176.600 -0.422 0.000 0.989 122 E CA 1.043 57.385 56.400 -0.098 0.000 0.824 122 E CB 0.047 29.536 29.700 -0.350 0.000 0.756 122 E HN 0.308 nan 8.360 nan 0.000 0.477 123 F N -0.967 119.123 119.950 0.232 0.000 2.662 123 F HA 0.406 4.933 4.527 -0.001 0.000 0.312 123 F C -0.647 175.293 175.800 0.234 0.000 1.113 123 F CA -1.433 56.639 58.000 0.121 0.000 0.951 123 F CB 1.556 40.589 39.000 0.054 0.000 1.344 123 F HN -0.193 nan 8.300 nan 0.000 0.462 124 F N -1.037 119.115 119.950 0.337 0.000 2.662 124 F HA 0.551 5.078 4.527 -0.001 0.000 0.312 124 F C -1.547 174.441 175.800 0.314 0.000 1.113 124 F CA -0.950 57.215 58.000 0.275 0.000 0.951 124 F CB 1.461 40.546 39.000 0.141 0.000 1.344 124 F HN 0.563 nan 8.300 nan 0.000 0.462 125 H N 1.442 120.819 119.070 0.511 0.000 2.476 125 H HA 0.681 5.237 4.556 -0.001 0.000 0.328 125 H C -1.773 173.818 175.328 0.438 0.000 1.073 125 H CA -0.615 55.628 56.048 0.325 0.000 1.229 125 H CB 1.891 31.779 29.762 0.211 0.000 1.432 125 H HN 0.639 nan 8.280 nan 0.000 0.477 126 V N 7.204 127.099 119.914 -0.033 0.000 2.347 126 V HA 0.079 4.198 4.120 -0.001 0.000 0.280 126 V C 0.343 176.287 176.094 -0.251 0.000 1.021 126 V CA -1.127 61.193 62.300 0.033 0.000 0.847 126 V CB 1.065 32.965 31.823 0.128 0.000 0.990 126 V HN 0.812 nan 8.190 nan 0.000 0.444 127 N N 3.652 122.336 118.700 -0.027 0.000 2.513 127 N HA 0.017 4.756 4.740 -0.001 0.000 0.268 127 N C 0.008 175.557 175.510 0.065 0.000 1.180 127 N CA -0.071 53.026 53.050 0.078 0.000 0.948 127 N CB 0.810 39.390 38.487 0.155 0.000 1.083 127 N HN 0.733 nan 8.380 nan 0.000 0.455 128 D N 0.391 120.854 120.400 0.105 0.000 3.357 128 D HA -0.185 4.454 4.640 -0.001 0.000 0.238 128 D C 0.906 177.260 176.300 0.090 0.000 1.126 128 D CA 0.729 54.813 54.000 0.139 0.000 0.984 128 D CB -0.809 40.086 40.800 0.158 0.000 0.925 128 D HN 0.731 nan 8.370 nan 0.000 0.414 129 A N 2.764 125.623 122.820 0.065 0.000 1.883 129 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 129 A C 1.875 179.493 177.584 0.056 0.000 1.186 129 A CA 1.978 53.999 52.037 -0.026 0.000 0.624 129 A CB -0.148 18.847 19.000 -0.009 0.000 0.822 129 A HN 0.506 nan 8.150 nan 0.000 0.444 130 D N -0.855 119.680 120.400 0.226 0.000 2.218 130 D HA -0.104 4.535 4.640 -0.001 0.000 0.204 130 D C 1.732 178.111 176.300 0.131 0.000 0.976 130 D CA 1.028 55.206 54.000 0.296 0.000 0.853 130 D CB -0.157 40.752 40.800 0.182 0.000 0.939 130 D HN 0.305 nan 8.370 nan 0.000 0.481 131 M N -0.452 119.151 119.600 0.005 0.000 2.510 131 M HA 0.060 4.540 4.480 -0.001 0.000 0.256 131 M C 0.575 176.817 176.300 -0.098 0.000 1.132 131 M CA 0.574 55.751 55.300 -0.205 0.000 1.105 131 M CB 0.146 32.507 32.600 -0.399 0.000 1.375 131 M HN -0.114 nan 8.290 nan 0.000 0.477 132 N N -0.125 118.586 118.700 0.018 0.000 2.184 132 N HA 0.344 5.084 4.740 -0.001 0.000 0.234 132 N C -0.540 174.943 175.510 -0.044 0.000 1.282 132 N CA 0.117 53.207 53.050 0.068 0.000 0.877 132 N CB 1.840 40.410 38.487 0.137 0.000 1.184 132 N HN 0.222 nan 8.380 nan 0.000 0.510 133 L N 0.372 121.476 121.223 -0.198 0.000 2.341 133 L HA 0.847 5.186 4.340 -0.001 0.000 0.267 133 L C -0.502 176.256 176.870 -0.186 0.000 1.009 133 L CA -0.953 53.632 54.840 -0.425 0.000 0.819 133 L CB 2.127 43.442 42.059 -1.239 0.000 1.323 133 L HN -0.119 nan 8.230 nan 0.000 0.425 134 A N 0.540 123.300 122.820 -0.099 0.000 2.414 134 A HA 0.583 4.903 4.320 -0.001 0.000 0.306 134 A C -1.019 176.623 177.584 0.096 0.000 1.054 134 A CA -0.632 51.452 52.037 0.079 0.000 0.724 134 A CB 0.945 19.993 19.000 0.080 0.000 1.267 134 A HN 0.695 nan 8.150 nan 0.000 0.418 135 H N 1.020 120.268 119.070 0.296 0.000 2.764 135 H HA 0.209 4.764 4.556 -0.001 0.000 0.341 135 H C -0.682 174.715 175.328 0.116 0.000 1.072 135 H CA 0.315 56.494 56.048 0.218 0.000 1.444 135 H CB 1.386 31.226 29.762 0.130 0.000 1.458 135 H HN 0.465 nan 8.280 nan 0.000 0.572 136 L N 6.673 128.026 121.223 0.218 0.000 2.255 136 L HA 0.325 4.665 4.340 -0.001 0.000 0.289 136 L C -2.243 174.698 176.870 0.119 0.000 1.046 136 L CA -1.722 53.201 54.840 0.138 0.000 0.816 136 L CB 0.758 42.882 42.059 0.109 0.000 1.197 136 L HN 0.392 nan 8.230 nan 0.000 0.427 137 P HA 0.099 nan 4.420 nan 0.000 0.268 137 P C 0.026 177.382 177.300 0.093 0.000 1.205 137 P CA -0.087 63.064 63.100 0.085 0.000 0.771 137 P CB 0.600 32.362 31.700 0.103 0.000 0.858 138 K N 1.555 122.002 120.400 0.078 0.000 2.288 138 K HA -0.155 4.165 4.320 -0.001 0.000 0.201 138 K C 1.356 177.994 176.600 0.062 0.000 1.048 138 K CA 1.069 57.395 56.287 0.064 0.000 0.956 138 K CB 0.067 32.597 32.500 0.050 0.000 0.746 138 K HN 0.345 nan 8.250 nan 0.000 0.461 139 E N 0.896 121.145 120.200 0.082 0.000 2.068 139 E HA -0.181 4.168 4.350 -0.001 0.000 0.207 139 E C 0.183 176.810 176.600 0.046 0.000 1.032 139 E CA 1.270 57.706 56.400 0.061 0.000 0.839 139 E CB -0.170 29.579 29.700 0.082 0.000 0.758 139 E HN 0.291 nan 8.360 nan 0.000 0.457 140 I N 2.951 123.564 120.570 0.072 0.000 2.581 140 I HA 0.043 4.213 4.170 -0.001 0.000 0.285 140 I C -2.059 174.084 176.117 0.043 0.000 1.129 140 I CA -1.705 59.630 61.300 0.058 0.000 1.397 140 I CB 0.002 38.051 38.000 0.081 0.000 1.399 140 I HN -0.058 nan 8.210 nan 0.000 0.537 141 P HA 0.071 nan 4.420 nan 0.000 0.269 141 P C 0.895 178.206 177.300 0.018 0.000 1.209 141 P CA -0.234 62.876 63.100 0.017 0.000 0.776 141 P CB 0.759 32.462 31.700 0.006 0.000 0.876 142 L N 1.668 122.900 121.223 0.014 0.000 1.990 142 L HA -0.246 4.094 4.340 -0.001 0.000 0.213 142 L C 2.447 179.319 176.870 0.002 0.000 1.072 142 L CA 1.830 56.677 54.840 0.012 0.000 0.755 142 L CB -0.871 41.192 42.059 0.007 0.000 0.889 142 L HN 0.543 nan 8.230 nan 0.000 0.432 143 E N 0.867 121.062 120.200 -0.009 0.000 2.160 143 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 143 E C 2.033 178.627 176.600 -0.011 0.000 0.991 143 E CA 1.569 57.957 56.400 -0.020 0.000 0.810 143 E CB -0.297 29.381 29.700 -0.036 0.000 0.742 143 E HN 0.490 nan 8.360 nan 0.000 0.466 144 A N 2.017 124.837 122.820 0.000 0.000 1.872 144 A HA 0.201 4.521 4.320 -0.001 0.000 0.214 144 A C 2.567 180.158 177.584 0.012 0.000 1.187 144 A CA 1.903 53.947 52.037 0.012 0.000 0.614 144 A CB -0.781 18.234 19.000 0.025 0.000 0.826 144 A HN 0.391 nan 8.150 nan 0.000 0.442 145 A N -0.692 122.139 122.820 0.018 0.000 1.978 145 A HA -0.064 4.255 4.320 -0.001 0.000 0.220 145 A C 2.212 179.800 177.584 0.008 0.000 1.170 145 A CA 1.785 53.835 52.037 0.022 0.000 0.636 145 A CB -0.938 18.083 19.000 0.035 0.000 0.810 145 A HN 0.809 nan 8.150 nan 0.000 0.448 146 V N -0.244 119.670 119.914 -0.000 0.000 3.217 146 V HA -0.107 4.013 4.120 -0.001 0.000 0.264 146 V C 1.928 178.007 176.094 -0.025 0.000 1.135 146 V CA 1.412 63.705 62.300 -0.011 0.000 1.142 146 V CB -0.553 31.263 31.823 -0.012 0.000 0.754 146 V HN 0.517 nan 8.190 nan 0.000 0.484 147 M N -0.718 118.865 119.600 -0.027 0.000 2.476 147 M HA 0.045 4.525 4.480 -0.001 0.000 0.262 147 M C 1.858 178.113 176.300 -0.075 0.000 1.079 147 M CA 1.457 56.728 55.300 -0.048 0.000 1.104 147 M CB -0.738 31.837 32.600 -0.042 0.000 1.409 147 M HN 0.353 nan 8.290 nan 0.000 0.467 148 I N 0.323 120.860 120.570 -0.056 0.000 2.333 148 I HA -0.140 4.030 4.170 -0.001 0.000 0.246 148 I C -0.541 175.542 176.117 -0.058 0.000 1.106 148 I CA 0.963 62.221 61.300 -0.070 0.000 1.411 148 I CB -1.837 36.146 38.000 -0.028 0.000 1.082 148 I HN 0.122 nan 8.210 nan 0.000 0.420 149 P HA -0.180 nan 4.420 nan 0.000 0.218 149 P C 0.757 178.044 177.300 -0.022 0.000 1.146 149 P CA 1.698 64.794 63.100 -0.006 0.000 0.813 149 P CB 0.145 31.847 31.700 0.003 0.000 0.778 150 D N -3.905 116.466 120.400 -0.048 0.000 2.690 150 D HA 0.044 4.684 4.640 -0.001 0.000 0.235 150 D C 1.672 177.918 176.300 -0.090 0.000 1.327 150 D CA 0.315 54.278 54.000 -0.062 0.000 1.264 150 D CB -0.603 40.189 40.800 -0.013 0.000 1.574 150 D HN -0.295 nan 8.370 nan 0.000 0.421 151 M N 0.751 120.296 119.600 -0.091 0.000 2.065 151 M HA -0.057 4.423 4.480 -0.001 0.000 0.259 151 M C 2.439 178.628 176.300 -0.185 0.000 1.069 151 M CA 1.386 56.622 55.300 -0.107 0.000 1.110 151 M CB -1.173 31.372 32.600 -0.092 0.000 1.328 151 M HN 0.233 nan 8.290 nan 0.000 0.405 152 M N -0.857 118.578 119.600 -0.275 0.000 2.099 152 M HA -0.183 4.297 4.480 -0.001 0.000 0.262 152 M C 2.279 178.265 176.300 -0.523 0.000 1.067 152 M CA 1.955 56.910 55.300 -0.575 0.000 1.124 152 M CB -0.245 31.983 32.600 -0.619 0.000 1.353 152 M HN 0.343 nan 8.290 nan 0.000 0.410 153 T N -0.452 113.951 114.554 -0.252 0.000 2.821 153 T HA -0.123 4.227 4.350 -0.001 0.000 0.267 153 T C 1.506 176.203 174.700 -0.006 0.000 1.046 153 T CA 2.135 64.176 62.100 -0.098 0.000 1.139 153 T CB -0.312 68.522 68.868 -0.057 0.000 0.871 153 T HN 0.525 nan 8.240 nan 0.000 0.454 154 T N 0.554 115.086 114.554 -0.037 0.000 2.674 154 T HA 0.031 4.381 4.350 -0.001 0.000 0.265 154 T C 2.031 176.790 174.700 0.098 0.000 1.039 154 T CA 1.393 63.509 62.100 0.027 0.000 1.150 154 T CB -1.099 67.754 68.868 -0.025 0.000 0.864 154 T HN 0.529 nan 8.240 nan 0.000 0.427 155 G N 1.086 109.916 108.800 0.049 0.000 2.459 155 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 155 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 155 G C 1.267 176.353 174.900 0.309 0.000 1.183 155 G CA 0.577 45.756 45.100 0.131 0.000 0.776 155 G HN 0.375 nan 8.290 nan 0.000 0.552 156 F N 0.530 120.506 119.950 0.043 0.000 2.234 156 F HA 0.040 4.566 4.527 -0.001 0.000 0.299 156 F C 2.323 178.184 175.800 0.101 0.000 1.087 156 F CA 0.788 58.822 58.000 0.057 0.000 1.340 156 F CB -1.149 37.886 39.000 0.058 0.000 1.031 156 F HN 0.274 nan 8.300 nan 0.000 0.500 157 H N -0.183 119.011 119.070 0.208 0.000 2.389 157 H HA -0.008 4.548 4.556 -0.001 0.000 0.299 157 H C 2.439 177.826 175.328 0.098 0.000 1.081 157 H CA 1.386 57.508 56.048 0.124 0.000 1.345 157 H CB -0.643 29.169 29.762 0.084 0.000 1.393 157 H HN 0.201 nan 8.280 nan 0.000 0.520 158 G N 0.039 108.894 108.800 0.091 0.000 2.491 158 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.218 158 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.218 158 G C 1.943 176.844 174.900 0.003 0.000 1.180 158 G CA 1.314 46.429 45.100 0.025 0.000 0.774 158 G HN 0.599 nan 8.290 nan 0.000 0.562 159 A N 0.729 123.572 122.820 0.038 0.000 1.902 159 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 159 A C 2.188 179.760 177.584 -0.020 0.000 1.181 159 A CA 2.008 54.044 52.037 -0.000 0.000 0.623 159 A CB -0.407 18.573 19.000 -0.033 0.000 0.818 159 A HN 0.487 nan 8.150 nan 0.000 0.443 160 E N -0.088 120.106 120.200 -0.011 0.000 2.051 160 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 160 E C 1.937 178.495 176.600 -0.069 0.000 0.991 160 E CA 1.235 57.625 56.400 -0.017 0.000 0.799 160 E CB -0.328 29.408 29.700 0.060 0.000 0.748 160 E HN 0.609 nan 8.360 nan 0.000 0.449 161 L N 0.603 121.722 121.223 -0.175 0.000 2.131 161 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 161 L C 2.481 179.322 176.870 -0.048 0.000 1.092 161 L CA 0.810 55.566 54.840 -0.140 0.000 0.759 161 L CB -0.440 41.490 42.059 -0.215 0.000 0.903 161 L HN 0.157 nan 8.230 nan 0.000 0.435 162 A N -1.039 121.759 122.820 -0.036 0.000 2.121 162 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 162 A C 0.974 178.559 177.584 0.001 0.000 1.154 162 A CA 0.991 53.025 52.037 -0.005 0.000 0.679 162 A CB -0.378 18.622 19.000 -0.000 0.000 0.795 162 A HN 0.540 nan 8.150 nan 0.000 0.458 163 D N -1.092 119.306 120.400 -0.004 0.000 2.697 163 D HA -0.158 4.481 4.640 -0.001 0.000 0.238 163 D C -0.374 175.926 176.300 0.001 0.000 1.152 163 D CA 0.483 54.484 54.000 0.002 0.000 0.666 163 D CB -1.834 38.973 40.800 0.012 0.000 1.037 163 D HN 0.530 nan 8.370 nan 0.000 0.423 164 I N 1.318 121.884 120.570 -0.006 0.000 2.683 164 I HA -0.083 4.086 4.170 -0.001 0.000 0.286 164 I C 1.290 177.402 176.117 -0.008 0.000 1.175 164 I CA 0.161 61.457 61.300 -0.007 0.000 1.429 164 I CB 0.501 38.492 38.000 -0.015 0.000 1.371 164 I HN 0.033 nan 8.210 nan 0.000 0.569 165 Q N 6.556 126.353 119.800 -0.005 0.000 2.230 165 Q HA 0.436 4.776 4.340 -0.001 0.000 0.248 165 Q C -0.316 175.679 176.000 -0.009 0.000 0.915 165 Q CA -0.658 55.141 55.803 -0.007 0.000 0.900 165 Q CB 1.522 30.257 28.738 -0.005 0.000 1.229 165 Q HN 0.549 nan 8.270 nan 0.000 0.439 166 M N 0.930 120.524 119.600 -0.011 0.000 2.303 166 M HA 0.105 4.585 4.480 -0.001 0.000 0.350 166 M C 0.971 177.265 176.300 -0.010 0.000 1.518 166 M CA 1.159 56.452 55.300 -0.012 0.000 1.070 166 M CB -0.176 32.417 32.600 -0.012 0.000 1.910 166 M HN 0.995 nan 8.290 nan 0.000 0.458 167 G N 1.799 110.593 108.800 -0.010 0.000 2.195 167 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.246 167 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.246 167 G C 0.169 175.066 174.900 -0.005 0.000 0.984 167 G CA 0.279 45.374 45.100 -0.008 0.000 0.633 167 G HN 0.837 nan 8.290 nan 0.000 0.525 168 S N 0.252 115.949 115.700 -0.005 0.000 2.603 168 S HA 0.669 5.138 4.470 -0.001 0.000 0.268 168 S C 0.506 175.107 174.600 0.001 0.000 1.317 168 S CA 0.529 58.728 58.200 -0.001 0.000 1.012 168 S CB 1.702 64.903 63.200 0.000 0.000 0.926 168 S HN 1.748 nan 8.310 nan 0.000 0.539 169 S N 0.596 116.298 115.700 0.004 0.000 2.525 169 S HA 0.657 5.127 4.470 -0.001 0.000 0.278 169 S C -0.485 174.121 174.600 0.009 0.000 1.234 169 S CA -0.766 57.438 58.200 0.006 0.000 1.058 169 S CB 0.723 63.927 63.200 0.007 0.000 0.983 169 S HN 0.719 nan 8.310 nan 0.000 0.495 170 V N 2.910 122.830 119.914 0.009 0.000 2.709 170 V HA 0.500 4.619 4.120 -0.001 0.000 0.308 170 V C -0.573 175.530 176.094 0.014 0.000 1.062 170 V CA -0.773 61.535 62.300 0.013 0.000 0.901 170 V CB 2.027 33.857 31.823 0.012 0.000 1.003 170 V HN 0.862 nan 8.190 nan 0.000 0.425 171 V N 4.799 124.723 119.914 0.017 0.000 2.459 171 V HA 0.480 4.600 4.120 -0.001 0.000 0.295 171 V C -0.277 175.831 176.094 0.023 0.000 1.029 171 V CA -0.597 61.711 62.300 0.014 0.000 0.874 171 V CB 2.011 33.839 31.823 0.008 0.000 0.985 171 V HN 0.603 nan 8.190 nan 0.000 0.438 172 V N 6.547 126.476 119.914 0.026 0.000 2.328 172 V HA 0.428 4.547 4.120 -0.001 0.000 0.278 172 V C 0.022 176.138 176.094 0.037 0.000 1.021 172 V CA -0.327 61.996 62.300 0.038 0.000 0.838 172 V CB 1.429 33.281 31.823 0.048 0.000 0.999 172 V HN 0.667 nan 8.190 nan 0.000 0.447 173 I N 5.267 125.865 120.570 0.046 0.000 2.291 173 I HA 0.625 4.795 4.170 -0.001 0.000 0.292 173 I C 0.837 177.001 176.117 0.080 0.000 1.064 173 I CA 0.244 61.579 61.300 0.059 0.000 1.269 173 I CB 0.679 38.722 38.000 0.071 0.000 1.418 173 I HN 0.848 nan 8.210 nan 0.000 0.485 174 G N 6.525 115.378 108.800 0.089 0.000 3.069 174 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.686 174 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.686 174 G C -0.540 174.407 174.900 0.078 0.000 1.161 174 G CA -0.671 44.484 45.100 0.092 0.000 0.804 174 G HN 0.860 nan 8.290 nan 0.000 0.608 175 I N 0.370 120.989 120.570 0.081 0.000 3.241 175 I HA 0.585 4.755 4.170 -0.001 0.000 0.333 175 I C 0.892 177.056 176.117 0.078 0.000 1.534 175 I CA -0.209 61.141 61.300 0.083 0.000 0.979 175 I CB 0.409 38.462 38.000 0.088 0.000 1.497 175 I HN 0.766 nan 8.210 nan 0.000 0.530 176 G N 0.860 109.698 108.800 0.064 0.000 2.553 176 G HA2 0.444 4.403 3.960 -0.001 0.000 0.278 176 G HA3 0.444 4.403 3.960 -0.001 0.000 0.278 176 G C 1.027 175.957 174.900 0.050 0.000 1.349 176 G CA 0.077 45.207 45.100 0.052 0.000 1.037 176 G HN 0.391 nan 8.290 nan 0.000 0.508 177 A N -1.310 121.531 122.820 0.034 0.000 1.903 177 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 177 A C 2.581 180.166 177.584 0.001 0.000 1.191 177 A CA 2.412 54.461 52.037 0.020 0.000 0.638 177 A CB -0.908 18.093 19.000 0.002 0.000 0.823 177 A HN 0.551 nan 8.150 nan 0.000 0.451 178 V N -0.314 119.603 119.914 0.005 0.000 2.295 178 V HA -0.173 3.947 4.120 -0.001 0.000 0.246 178 V C 2.816 178.926 176.094 0.025 0.000 1.049 178 V CA 2.059 64.362 62.300 0.005 0.000 1.024 178 V CB -1.406 30.425 31.823 0.014 0.000 0.648 178 V HN 0.649 nan 8.190 nan 0.000 0.447 179 G N -0.406 108.418 108.800 0.041 0.000 2.422 179 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 179 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 179 G C 1.574 176.511 174.900 0.061 0.000 1.146 179 G CA 0.813 45.947 45.100 0.056 0.000 0.769 179 G HN 0.470 nan 8.290 nan 0.000 0.547 180 L N -0.039 121.219 121.223 0.059 0.000 2.083 180 L HA -0.053 4.286 4.340 -0.001 0.000 0.209 180 L C 2.990 179.806 176.870 -0.090 0.000 1.083 180 L CA 0.729 55.608 54.840 0.064 0.000 0.752 180 L CB -0.312 41.827 42.059 0.134 0.000 0.899 180 L HN 0.161 nan 8.230 nan 0.000 0.433 181 M N -0.577 118.971 119.600 -0.086 0.000 2.349 181 M HA -0.014 4.466 4.480 -0.001 0.000 0.266 181 M C 2.381 178.783 176.300 0.170 0.000 1.076 181 M CA 1.336 56.617 55.300 -0.031 0.000 1.126 181 M CB -1.485 31.043 32.600 -0.121 0.000 1.392 181 M HN 0.282 nan 8.290 nan 0.000 0.440 182 G N 0.913 109.778 108.800 0.108 0.000 2.446 182 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 182 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 182 G C 1.659 176.608 174.900 0.081 0.000 1.168 182 G CA 0.675 45.840 45.100 0.110 0.000 0.771 182 G HN 0.416 nan 8.290 nan 0.000 0.551 183 I N 1.227 121.842 120.570 0.075 0.000 2.163 183 I HA -0.165 4.005 4.170 -0.001 0.000 0.240 183 I C 3.341 179.498 176.117 0.066 0.000 1.081 183 I CA 0.978 62.324 61.300 0.078 0.000 1.353 183 I CB -0.328 37.748 38.000 0.126 0.000 1.054 183 I HN 0.261 nan 8.210 nan 0.000 0.407 184 A N 1.078 123.939 122.820 0.068 0.000 1.883 184 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 184 A C 2.445 179.972 177.584 -0.095 0.000 1.186 184 A CA 2.080 54.152 52.037 0.059 0.000 0.624 184 A CB -1.579 17.449 19.000 0.048 0.000 0.822 184 A HN 0.472 nan 8.150 nan 0.000 0.444 185 G N -0.466 108.258 108.800 -0.127 0.000 2.513 185 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.219 185 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.219 185 G C 1.772 176.532 174.900 -0.233 0.000 1.160 185 G CA 1.859 46.695 45.100 -0.439 0.000 0.767 185 G HN 0.924 nan 8.290 nan 0.000 0.571 186 A N 0.376 123.144 122.820 -0.087 0.000 1.933 186 A HA 0.009 4.329 4.320 -0.001 0.000 0.218 186 A C 2.227 179.774 177.584 -0.062 0.000 1.175 186 A CA 2.113 54.117 52.037 -0.056 0.000 0.628 186 A CB -0.402 18.590 19.000 -0.012 0.000 0.814 186 A HN 0.419 nan 8.150 nan 0.000 0.444 187 K N -0.205 120.161 120.400 -0.056 0.000 2.057 187 K HA -0.026 4.293 4.320 -0.001 0.000 0.207 187 K C 1.567 178.122 176.600 -0.076 0.000 1.049 187 K CA 1.279 57.538 56.287 -0.046 0.000 0.931 187 K CB -0.287 32.201 32.500 -0.019 0.000 0.714 187 K HN 0.480 nan 8.250 nan 0.000 0.440 188 L N 0.830 121.972 121.223 -0.136 0.000 2.622 188 L HA -0.036 4.303 4.340 -0.001 0.000 0.233 188 L C 1.670 178.458 176.870 -0.135 0.000 1.156 188 L CA 0.272 55.018 54.840 -0.157 0.000 0.866 188 L CB -0.060 41.833 42.059 -0.276 0.000 0.980 188 L HN 0.078 nan 8.230 nan 0.000 0.448 189 R N -0.086 120.345 120.500 -0.114 0.000 2.362 189 R HA 0.246 4.585 4.340 -0.001 0.000 0.227 189 R C 1.107 177.378 176.300 -0.049 0.000 0.905 189 R CA 0.646 56.701 56.100 -0.076 0.000 1.067 189 R CB 0.558 30.816 30.300 -0.070 0.000 1.078 189 R HN 0.291 nan 8.270 nan 0.000 0.516 190 G N 0.801 109.574 108.800 -0.046 0.000 2.130 190 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.216 190 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.216 190 G C 0.260 175.146 174.900 -0.024 0.000 0.999 190 G CA 0.029 45.111 45.100 -0.031 0.000 0.686 190 G HN 0.504 nan 8.290 nan 0.000 0.515 191 A N -0.094 122.711 122.820 -0.025 0.000 2.498 191 A HA 0.676 4.996 4.320 -0.001 0.000 0.239 191 A C 1.600 179.177 177.584 -0.012 0.000 1.068 191 A CA 1.412 53.440 52.037 -0.015 0.000 0.766 191 A CB 0.359 19.352 19.000 -0.012 0.000 1.003 191 A HN 1.552 nan 8.150 nan 0.000 0.497 192 G N 0.988 109.783 108.800 -0.008 0.000 2.583 192 G HA2 0.118 4.078 3.960 -0.001 0.000 0.215 192 G HA3 0.118 4.078 3.960 -0.001 0.000 0.215 192 G C 0.762 175.659 174.900 -0.004 0.000 1.481 192 G CA 0.016 45.112 45.100 -0.007 0.000 0.948 192 G HN 0.852 nan 8.290 nan 0.000 0.511 193 R N 0.237 120.737 120.500 -0.001 0.000 2.442 193 R HA 0.397 4.736 4.340 -0.001 0.000 0.291 193 R C -0.850 175.453 176.300 0.005 0.000 1.069 193 R CA 0.067 56.168 56.100 0.001 0.000 1.022 193 R CB 0.058 30.359 30.300 0.002 0.000 0.976 193 R HN 0.240 nan 8.270 nan 0.000 0.443 194 I N 6.322 126.897 120.570 0.008 0.000 2.447 194 I HA 0.293 4.463 4.170 -0.001 0.000 0.287 194 I C -0.520 175.606 176.117 0.015 0.000 1.023 194 I CA -0.681 60.628 61.300 0.014 0.000 1.083 194 I CB 2.013 40.027 38.000 0.023 0.000 1.245 194 I HN 0.507 nan 8.210 nan 0.000 0.434 195 I N 5.378 125.955 120.570 0.012 0.000 2.355 195 I HA 0.419 4.589 4.170 -0.001 0.000 0.288 195 I C 0.663 176.784 176.117 0.006 0.000 0.999 195 I CA -0.306 60.997 61.300 0.004 0.000 1.163 195 I CB 1.586 39.581 38.000 -0.008 0.000 1.316 195 I HN 0.614 nan 8.210 nan 0.000 0.454 196 G N 5.571 114.379 108.800 0.012 0.000 2.356 196 G HA2 0.543 4.502 3.960 -0.001 0.000 0.298 196 G HA3 0.543 4.502 3.960 -0.001 0.000 0.298 196 G C -0.646 174.248 174.900 -0.010 0.000 1.145 196 G CA -0.322 44.790 45.100 0.020 0.000 0.850 196 G HN 0.342 nan 8.290 nan 0.000 0.487 197 V N 1.907 121.812 119.914 -0.015 0.000 2.347 197 V HA 0.876 4.996 4.120 -0.001 0.000 0.280 197 V C 0.693 176.796 176.094 0.016 0.000 1.021 197 V CA 0.499 62.758 62.300 -0.068 0.000 0.847 197 V CB 0.537 32.280 31.823 -0.134 0.000 0.990 197 V HN 1.297 nan 8.190 nan 0.000 0.444 198 G N 3.106 111.921 108.800 0.024 0.000 2.322 198 G HA2 0.464 4.424 3.960 -0.001 0.000 0.295 198 G HA3 0.464 4.424 3.960 -0.001 0.000 0.295 198 G C -0.059 174.892 174.900 0.085 0.000 1.369 198 G CA 0.254 45.417 45.100 0.104 0.000 0.821 198 G HN 0.821 nan 8.290 nan 0.000 0.536 199 S N -1.427 114.331 115.700 0.096 0.000 2.691 199 S HA 0.271 4.740 4.470 -0.001 0.000 0.258 199 S C 0.742 175.375 174.600 0.055 0.000 1.078 199 S CA -0.095 58.149 58.200 0.074 0.000 1.000 199 S CB 0.262 63.518 63.200 0.093 0.000 0.942 199 S HN 0.594 nan 8.310 nan 0.000 0.521 200 R N 2.778 123.310 120.500 0.055 0.000 2.486 200 R HA 0.159 4.499 4.340 -0.001 0.000 0.303 200 R C -1.876 174.446 176.300 0.038 0.000 0.958 200 R CA -1.016 55.109 56.100 0.043 0.000 1.077 200 R CB 0.227 30.553 30.300 0.043 0.000 0.921 200 R HN 0.223 nan 8.270 nan 0.000 0.406 201 P HA -0.238 nan 4.420 nan 0.000 0.215 201 P C 1.061 178.372 177.300 0.018 0.000 1.163 201 P CA 1.064 64.177 63.100 0.021 0.000 0.894 201 P CB 0.060 31.769 31.700 0.014 0.000 0.791 202 I N -1.100 119.479 120.570 0.016 0.000 2.286 202 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 202 I C 1.917 178.047 176.117 0.022 0.000 1.115 202 I CA 1.562 62.867 61.300 0.008 0.000 1.392 202 I CB -0.757 37.246 38.000 0.006 0.000 1.065 202 I HN -0.024 nan 8.210 nan 0.000 0.418 203 C N -0.972 118.352 119.300 0.041 0.000 2.466 203 C HA -0.072 4.387 4.460 -0.001 0.000 0.278 203 C C 2.802 177.833 174.990 0.069 0.000 1.288 203 C CA 0.802 59.858 59.018 0.063 0.000 1.722 203 C CB -0.850 26.929 27.740 0.066 0.000 2.017 203 C HN 0.411 nan 8.230 nan 0.000 0.488 204 V N 0.829 120.774 119.914 0.052 0.000 2.295 204 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 204 V C 2.467 178.591 176.094 0.049 0.000 1.049 204 V CA 2.319 64.649 62.300 0.050 0.000 1.024 204 V CB -0.762 31.082 31.823 0.036 0.000 0.648 204 V HN 0.612 nan 8.190 nan 0.000 0.447 205 E N 0.165 120.384 120.200 0.033 0.000 2.058 205 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 205 E C 2.234 178.853 176.600 0.032 0.000 0.997 205 E CA 1.540 57.954 56.400 0.023 0.000 0.801 205 E CB -0.256 29.442 29.700 -0.004 0.000 0.746 205 E HN 0.562 nan 8.360 nan 0.000 0.450 206 A N 1.075 123.910 122.820 0.024 0.000 1.933 206 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 206 A C 2.387 180.062 177.584 0.151 0.000 1.175 206 A CA 1.751 53.799 52.037 0.018 0.000 0.628 206 A CB -0.767 18.273 19.000 0.067 0.000 0.814 206 A HN 0.424 nan 8.150 nan 0.000 0.444 207 A N 0.140 123.064 122.820 0.173 0.000 1.883 207 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 207 A C 2.110 179.793 177.584 0.165 0.000 1.186 207 A CA 2.013 54.170 52.037 0.200 0.000 0.624 207 A CB -0.479 18.600 19.000 0.131 0.000 0.822 207 A HN 0.574 nan 8.150 nan 0.000 0.444 208 K N -1.618 118.847 120.400 0.107 0.000 2.057 208 K HA -0.075 4.245 4.320 -0.001 0.000 0.206 208 K C 1.767 178.404 176.600 0.061 0.000 1.050 208 K CA 1.395 57.725 56.287 0.072 0.000 0.935 208 K CB -0.367 32.163 32.500 0.051 0.000 0.715 208 K HN 0.486 nan 8.250 nan 0.000 0.439 209 F N 0.738 120.625 119.950 -0.106 0.000 2.120 209 F HA -0.279 4.248 4.527 -0.001 0.000 0.300 209 F C 1.625 177.318 175.800 -0.179 0.000 1.095 209 F CA 1.574 59.449 58.000 -0.210 0.000 1.249 209 F CB -0.132 38.625 39.000 -0.405 0.000 0.995 209 F HN 0.002 nan 8.300 nan 0.000 0.480 210 Y N -0.069 120.321 120.300 0.152 0.000 2.544 210 Y HA 0.253 4.803 4.550 -0.001 0.000 0.286 210 Y C 1.960 177.851 175.900 -0.014 0.000 1.141 210 Y CA 0.497 58.639 58.100 0.070 0.000 1.299 210 Y CB -0.086 38.489 38.460 0.192 0.000 1.030 210 Y HN 0.219 nan 8.280 nan 0.000 0.543 211 G N -1.288 107.572 108.800 0.099 0.000 2.276 211 G HA2 0.025 3.984 3.960 -0.001 0.000 0.177 211 G HA3 0.025 3.984 3.960 -0.001 0.000 0.177 211 G C -0.041 174.886 174.900 0.046 0.000 1.017 211 G CA -0.431 44.694 45.100 0.041 0.000 0.750 211 G HN 0.451 nan 8.290 nan 0.000 0.506 212 A N 0.997 123.858 122.820 0.067 0.000 2.409 212 A HA 0.642 4.962 4.320 -0.001 0.000 0.267 212 A C 1.528 179.129 177.584 0.029 0.000 1.127 212 A CA 1.235 53.303 52.037 0.052 0.000 0.795 212 A CB 0.331 19.371 19.000 0.067 0.000 1.061 212 A HN 1.273 nan 8.150 nan 0.000 0.502 213 T N -0.796 113.768 114.554 0.018 0.000 3.065 213 T HA 0.241 4.590 4.350 -0.001 0.000 0.252 213 T C -0.113 174.591 174.700 0.007 0.000 1.099 213 T CA 0.882 62.987 62.100 0.009 0.000 1.063 213 T CB -0.312 68.558 68.868 0.004 0.000 0.948 213 T HN 0.610 nan 8.240 nan 0.000 0.506 214 D N 0.131 120.536 120.400 0.009 0.000 2.736 214 D HA 0.546 5.186 4.640 -0.001 0.000 0.223 214 D C -1.295 175.006 176.300 0.002 0.000 1.231 214 D CA -0.640 53.362 54.000 0.002 0.000 0.818 214 D CB 1.705 42.503 40.800 -0.004 0.000 1.587 214 D HN 0.037 nan 8.370 nan 0.000 0.463 215 I N 1.747 122.315 120.570 -0.003 0.000 2.466 215 I HA 0.368 4.538 4.170 -0.001 0.000 0.289 215 I C -0.833 175.266 176.117 -0.031 0.000 1.026 215 I CA -0.543 60.752 61.300 -0.008 0.000 1.078 215 I CB 1.348 39.352 38.000 0.006 0.000 1.249 215 I HN 0.321 nan 8.210 nan 0.000 0.429 216 L N 5.576 126.762 121.223 -0.062 0.000 2.307 216 L HA 0.456 4.796 4.340 -0.001 0.000 0.284 216 L C -0.090 176.698 176.870 -0.136 0.000 1.023 216 L CA -0.535 54.242 54.840 -0.106 0.000 0.810 216 L CB 1.820 43.788 42.059 -0.152 0.000 1.231 216 L HN 0.521 nan 8.230 nan 0.000 0.423 217 N N 1.529 120.169 118.700 -0.101 0.000 2.400 217 N HA 0.183 4.922 4.740 -0.001 0.000 0.288 217 N C 0.403 175.873 175.510 -0.067 0.000 1.024 217 N CA -0.311 52.708 53.050 -0.052 0.000 0.894 217 N CB 1.061 39.553 38.487 0.009 0.000 1.173 217 N HN 0.326 nan 8.380 nan 0.000 0.487 218 Y N 2.266 122.555 120.300 -0.019 0.000 2.241 218 Y HA -0.135 4.414 4.550 -0.001 0.000 0.286 218 Y C 1.688 177.586 175.900 -0.004 0.000 1.166 218 Y CA 1.401 59.486 58.100 -0.026 0.000 1.203 218 Y CB 0.087 38.532 38.460 -0.026 0.000 0.977 218 Y HN 0.537 nan 8.280 nan 0.000 0.529 219 K N 0.095 120.586 120.400 0.151 0.000 2.585 219 K HA -0.111 4.208 4.320 -0.001 0.000 0.194 219 K C 0.201 176.837 176.600 0.060 0.000 1.037 219 K CA 0.864 57.205 56.287 0.091 0.000 0.964 219 K CB -0.141 32.399 32.500 0.068 0.000 0.787 219 K HN 0.311 nan 8.250 nan 0.000 0.488 220 N N 0.257 118.983 118.700 0.044 0.000 2.338 220 N HA 0.142 4.882 4.740 -0.001 0.000 0.251 220 N C -0.232 175.295 175.510 0.029 0.000 1.199 220 N CA 0.277 53.343 53.050 0.026 0.000 0.879 220 N CB 1.484 39.975 38.487 0.007 0.000 1.159 220 N HN 0.231 nan 8.380 nan 0.000 0.514 221 G N -0.190 108.642 108.800 0.054 0.000 2.555 221 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.686 221 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.686 221 G C -1.215 173.740 174.900 0.091 0.000 1.275 221 G CA -0.961 44.184 45.100 0.075 0.000 0.871 221 G HN 0.340 nan 8.290 nan 0.000 0.603 222 H N 0.780 119.873 119.070 0.039 0.000 2.815 222 H HA 0.179 4.735 4.556 -0.001 0.000 0.350 222 H C 1.700 177.021 175.328 -0.011 0.000 1.080 222 H CA 0.108 56.185 56.048 0.049 0.000 1.433 222 H CB 0.487 30.282 29.762 0.055 0.000 1.432 222 H HN 0.340 nan 8.280 nan 0.000 0.592 223 I N 5.277 125.505 120.570 -0.570 0.000 2.151 223 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 223 I C 2.720 178.758 176.117 -0.131 0.000 1.080 223 I CA 0.821 61.873 61.300 -0.414 0.000 1.339 223 I CB -1.226 36.452 38.000 -0.536 0.000 1.039 223 I HN 0.444 nan 8.210 nan 0.000 0.409 224 V N 1.228 121.183 119.914 0.068 0.000 2.295 224 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 224 V C 2.259 178.435 176.094 0.137 0.000 1.049 224 V CA 2.024 64.432 62.300 0.181 0.000 1.024 224 V CB -0.817 31.177 31.823 0.285 0.000 0.648 224 V HN 0.316 nan 8.190 nan 0.000 0.447 225 D N -0.161 120.354 120.400 0.193 0.000 2.116 225 D HA -0.222 4.418 4.640 -0.001 0.000 0.193 225 D C 2.301 178.633 176.300 0.053 0.000 0.998 225 D CA 1.475 55.536 54.000 0.101 0.000 0.836 225 D CB -0.377 40.486 40.800 0.105 0.000 0.951 225 D HN 0.517 nan 8.370 nan 0.000 0.449 226 Q N 0.081 119.901 119.800 0.033 0.000 2.096 226 Q HA -0.108 4.232 4.340 -0.001 0.000 0.204 226 Q C 2.389 178.384 176.000 -0.009 0.000 0.982 226 Q CA 0.887 56.687 55.803 -0.006 0.000 0.850 226 Q CB 0.025 28.734 28.738 -0.049 0.000 0.901 226 Q HN 0.172 nan 8.270 nan 0.000 0.422 227 V N 0.427 120.335 119.914 -0.009 0.000 2.379 227 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 227 V C 2.194 178.293 176.094 0.010 0.000 1.044 227 V CA 1.178 63.474 62.300 -0.006 0.000 1.036 227 V CB -0.319 31.500 31.823 -0.007 0.000 0.664 227 V HN 0.399 nan 8.190 nan 0.000 0.453 228 M N -0.113 119.501 119.600 0.022 0.000 2.108 228 M HA -0.195 4.285 4.480 -0.001 0.000 0.261 228 M C 2.113 178.423 176.300 0.017 0.000 1.066 228 M CA 1.729 57.043 55.300 0.024 0.000 1.107 228 M CB -1.299 31.320 32.600 0.032 0.000 1.356 228 M HN 0.290 nan 8.290 nan 0.000 0.406 229 K N 0.457 120.867 120.400 0.016 0.000 2.009 229 K HA -0.127 4.192 4.320 -0.001 0.000 0.210 229 K C 2.039 178.643 176.600 0.007 0.000 1.049 229 K CA 1.235 57.529 56.287 0.012 0.000 0.929 229 K CB -0.210 32.297 32.500 0.011 0.000 0.714 229 K HN 0.240 nan 8.250 nan 0.000 0.440 230 L N 0.436 121.661 121.223 0.003 0.000 2.127 230 L HA -0.167 4.172 4.340 -0.001 0.000 0.211 230 L C 1.910 178.782 176.870 0.003 0.000 1.089 230 L CA 1.795 56.636 54.840 0.001 0.000 0.757 230 L CB -0.488 41.569 42.059 -0.004 0.000 0.899 230 L HN 0.466 nan 8.230 nan 0.000 0.434 231 T N -4.638 109.919 114.554 0.006 0.000 3.176 231 T HA 0.141 4.491 4.350 -0.001 0.000 0.263 231 T C 0.569 175.274 174.700 0.009 0.000 1.021 231 T CA -0.481 61.623 62.100 0.007 0.000 0.905 231 T CB -0.224 68.650 68.868 0.010 0.000 1.057 231 T HN 0.283 nan 8.240 nan 0.000 0.558 232 N N 1.786 120.491 118.700 0.008 0.000 2.705 232 N HA -0.215 4.524 4.740 -0.001 0.000 0.255 232 N C 1.179 176.695 175.510 0.010 0.000 1.008 232 N CA 1.015 54.070 53.050 0.009 0.000 0.742 232 N CB -1.607 36.883 38.487 0.007 0.000 0.906 232 N HN 1.019 nan 8.380 nan 0.000 0.541 233 G N -0.762 108.046 108.800 0.013 0.000 2.189 233 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.267 233 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.267 233 G C 0.923 175.833 174.900 0.017 0.000 0.975 233 G CA 1.064 46.173 45.100 0.016 0.000 0.644 233 G HN 0.572 nan 8.290 nan 0.000 0.537 234 K N 0.215 120.624 120.400 0.015 0.000 2.323 234 K HA 0.430 4.750 4.320 -0.001 0.000 0.197 234 K C 1.672 178.283 176.600 0.019 0.000 1.043 234 K CA 0.498 56.794 56.287 0.015 0.000 0.997 234 K CB 0.332 32.838 32.500 0.011 0.000 0.807 234 K HN 1.406 nan 8.250 nan 0.000 0.497 235 G N 1.433 110.246 108.800 0.021 0.000 2.698 235 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.233 235 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.233 235 G C -0.275 174.637 174.900 0.021 0.000 1.352 235 G CA -0.323 44.791 45.100 0.025 0.000 0.879 235 G HN 0.257 nan 8.290 nan 0.000 0.567 236 V N -3.196 116.733 119.914 0.025 0.000 3.019 236 V HA 0.784 4.904 4.120 -0.001 0.000 0.317 236 V C 0.951 177.060 176.094 0.026 0.000 1.094 236 V CA 0.348 62.660 62.300 0.021 0.000 1.000 236 V CB 1.941 33.775 31.823 0.019 0.000 1.060 236 V HN 0.718 nan 8.190 nan 0.000 0.443 237 D N 0.666 121.078 120.400 0.021 0.000 2.123 237 D HA 0.032 4.671 4.640 -0.001 0.000 0.200 237 D C 0.456 176.773 176.300 0.028 0.000 0.976 237 D CA 1.331 55.344 54.000 0.022 0.000 0.831 237 D CB 0.229 41.037 40.800 0.014 0.000 0.974 237 D HN 0.433 nan 8.370 nan 0.000 0.469 238 R N 0.140 120.655 120.500 0.026 0.000 2.744 238 R HA 0.572 4.911 4.340 -0.001 0.000 0.279 238 R C -0.862 175.457 176.300 0.032 0.000 0.977 238 R CA -0.772 55.346 56.100 0.030 0.000 0.906 238 R CB 2.520 32.833 30.300 0.021 0.000 1.197 238 R HN -0.205 nan 8.270 nan 0.000 0.463 239 V N 3.649 123.587 119.914 0.039 0.000 2.588 239 V HA 0.532 4.651 4.120 -0.001 0.000 0.304 239 V C 0.058 176.176 176.094 0.041 0.000 1.042 239 V CA -0.750 61.573 62.300 0.040 0.000 0.877 239 V CB 2.347 34.197 31.823 0.046 0.000 0.996 239 V HN 0.565 nan 8.190 nan 0.000 0.425 240 I N 4.982 125.577 120.570 0.040 0.000 2.339 240 I HA 0.444 4.613 4.170 -0.001 0.000 0.290 240 I C -0.240 175.909 176.117 0.054 0.000 0.994 240 I CA -0.328 60.999 61.300 0.044 0.000 1.191 240 I CB 1.656 39.681 38.000 0.042 0.000 1.343 240 I HN 0.475 nan 8.210 nan 0.000 0.458 241 M N 5.743 125.381 119.600 0.062 0.000 2.069 241 M HA 0.362 4.842 4.480 -0.001 0.000 0.349 241 M C 0.612 176.949 176.300 0.061 0.000 1.194 241 M CA -0.016 55.329 55.300 0.075 0.000 1.081 241 M CB 1.539 34.202 32.600 0.105 0.000 1.500 241 M HN 0.783 nan 8.290 nan 0.000 0.438 242 A N 2.738 125.591 122.820 0.056 0.000 2.070 242 A HA 0.666 4.986 4.320 -0.001 0.000 0.202 242 A C 0.862 178.466 177.584 0.034 0.000 1.277 242 A CA 0.530 52.593 52.037 0.044 0.000 0.872 242 A CB 0.428 19.459 19.000 0.051 0.000 0.933 242 A HN 0.776 nan 8.150 nan 0.000 0.475 243 G N -2.821 106.008 108.800 0.048 0.000 2.684 243 G HA2 0.632 4.592 3.960 -0.001 0.000 0.290 243 G HA3 0.632 4.592 3.960 -0.001 0.000 0.290 243 G C -0.055 174.884 174.900 0.065 0.000 1.425 243 G CA -0.135 44.994 45.100 0.048 0.000 0.822 243 G HN 1.686 nan 8.290 nan 0.000 0.482 244 G N -1.643 107.189 108.800 0.052 0.000 2.566 244 G HA2 0.477 4.437 3.960 -0.001 0.000 0.599 244 G HA3 0.477 4.437 3.960 -0.001 0.000 0.599 244 G C 0.400 175.331 174.900 0.051 0.000 1.292 244 G CA 0.087 45.214 45.100 0.044 0.000 0.922 244 G HN 1.893 nan 8.290 nan 0.000 0.514 245 G N -1.401 107.423 108.800 0.040 0.000 2.532 245 G HA2 0.649 4.609 3.960 -0.001 0.000 0.291 245 G HA3 0.649 4.609 3.960 -0.001 0.000 0.291 245 G C 1.524 176.478 174.900 0.091 0.000 1.349 245 G CA 1.056 46.188 45.100 0.054 0.000 1.038 245 G HN 1.981 nan 8.290 nan 0.000 0.518 246 S N -0.376 115.345 115.700 0.035 0.000 2.447 246 S HA -0.137 4.333 4.470 -0.001 0.000 0.233 246 S C 1.790 176.363 174.600 -0.045 0.000 1.006 246 S CA 1.507 59.668 58.200 -0.065 0.000 0.957 246 S CB -0.161 62.962 63.200 -0.130 0.000 0.773 246 S HN 0.757 nan 8.310 nan 0.000 0.507 247 E N 2.672 122.871 120.200 -0.003 0.000 2.338 247 E HA -0.168 4.181 4.350 -0.001 0.000 0.197 247 E C 1.714 178.344 176.600 0.050 0.000 1.007 247 E CA 1.519 57.931 56.400 0.020 0.000 0.849 247 E CB -1.298 28.426 29.700 0.040 0.000 0.774 247 E HN 0.751 nan 8.360 nan 0.000 0.506 248 T N -0.566 114.027 114.554 0.065 0.000 2.881 248 T HA -0.134 4.215 4.350 -0.001 0.000 0.270 248 T C 1.929 176.664 174.700 0.058 0.000 1.068 248 T CA 0.991 63.145 62.100 0.089 0.000 1.131 248 T CB -0.379 68.560 68.868 0.119 0.000 0.871 248 T HN 0.134 nan 8.240 nan 0.000 0.479 249 L N 1.863 123.094 121.223 0.014 0.000 1.989 249 L HA -0.006 4.334 4.340 -0.001 0.000 0.211 249 L C 2.778 179.634 176.870 -0.023 0.000 1.071 249 L CA 2.264 57.087 54.840 -0.029 0.000 0.749 249 L CB -1.409 40.585 42.059 -0.109 0.000 0.890 249 L HN 0.387 nan 8.230 nan 0.000 0.431 250 S N -1.271 114.417 115.700 -0.019 0.000 2.370 250 S HA -0.276 4.194 4.470 -0.001 0.000 0.226 250 S C 1.954 176.585 174.600 0.053 0.000 1.033 250 S CA 1.702 59.904 58.200 0.002 0.000 1.011 250 S CB -0.288 62.918 63.200 0.010 0.000 0.852 250 S HN 0.691 nan 8.310 nan 0.000 0.457 251 Q N 0.372 120.223 119.800 0.084 0.000 2.096 251 Q HA -0.082 4.258 4.340 -0.001 0.000 0.204 251 Q C 2.575 178.622 176.000 0.078 0.000 0.982 251 Q CA 1.610 57.480 55.803 0.112 0.000 0.850 251 Q CB -0.446 28.358 28.738 0.110 0.000 0.901 251 Q HN 0.717 nan 8.270 nan 0.000 0.422 252 A N 0.339 123.194 122.820 0.059 0.000 1.902 252 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 252 A C 2.346 179.969 177.584 0.065 0.000 1.181 252 A CA 1.326 53.396 52.037 0.055 0.000 0.623 252 A CB -0.676 18.353 19.000 0.049 0.000 0.818 252 A HN 0.215 nan 8.150 nan 0.000 0.443 253 V N 0.246 120.196 119.914 0.059 0.000 2.343 253 V HA -0.212 3.908 4.120 -0.001 0.000 0.247 253 V C 2.690 178.850 176.094 0.109 0.000 1.051 253 V CA 2.319 64.677 62.300 0.096 0.000 1.036 253 V CB -0.737 31.124 31.823 0.064 0.000 0.654 253 V HN 0.575 nan 8.190 nan 0.000 0.451 254 S N -0.627 115.126 115.700 0.088 0.000 2.453 254 S HA -0.040 4.430 4.470 -0.001 0.000 0.231 254 S C 1.819 176.465 174.600 0.077 0.000 1.005 254 S CA 1.359 59.610 58.200 0.085 0.000 0.949 254 S CB -0.221 63.031 63.200 0.086 0.000 0.774 254 S HN 0.509 nan 8.310 nan 0.000 0.510 255 M N 0.425 120.068 119.600 0.072 0.000 2.394 255 M HA 0.162 4.642 4.480 -0.001 0.000 0.266 255 M C 0.707 177.040 176.300 0.054 0.000 1.098 255 M CA 0.353 55.687 55.300 0.057 0.000 1.149 255 M CB 0.183 32.809 32.600 0.045 0.000 1.369 255 M HN 0.067 nan 8.290 nan 0.000 0.450 256 V N 2.152 122.106 119.914 0.066 0.000 2.649 256 V HA 0.098 4.217 4.120 -0.001 0.000 0.292 256 V C 0.115 176.248 176.094 0.066 0.000 1.055 256 V CA -0.468 61.872 62.300 0.066 0.000 1.023 256 V CB 0.953 32.825 31.823 0.081 0.000 0.992 256 V HN 0.234 nan 8.190 nan 0.000 0.480 257 K N 6.304 126.735 120.400 0.052 0.000 2.319 257 K HA 0.257 4.577 4.320 -0.001 0.000 0.265 257 K C -2.437 174.194 176.600 0.053 0.000 1.000 257 K CA -1.212 55.101 56.287 0.045 0.000 0.943 257 K CB 0.004 32.522 32.500 0.031 0.000 0.950 257 K HN 0.481 nan 8.250 nan 0.000 0.485 258 P HA -0.091 nan 4.420 nan 0.000 0.264 258 P C 0.541 177.867 177.300 0.044 0.000 1.183 258 P CA 0.898 64.025 63.100 0.045 0.000 0.763 258 P CB 0.429 32.147 31.700 0.031 0.000 0.807 259 G N 1.504 110.346 108.800 0.070 0.000 2.176 259 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.253 259 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.253 259 G C 0.634 175.564 174.900 0.050 0.000 0.979 259 G CA -0.091 45.038 45.100 0.049 0.000 0.641 259 G HN 0.887 nan 8.290 nan 0.000 0.530 260 G N -0.718 108.120 108.800 0.063 0.000 2.535 260 G HA2 0.649 4.609 3.960 -0.001 0.000 0.282 260 G HA3 0.649 4.609 3.960 -0.001 0.000 0.282 260 G C -0.213 174.735 174.900 0.080 0.000 1.350 260 G CA -0.477 44.660 45.100 0.061 0.000 1.039 260 G HN 0.752 nan 8.290 nan 0.000 0.509 261 I N -0.320 120.292 120.570 0.070 0.000 2.533 261 I HA 0.344 4.514 4.170 -0.001 0.000 0.290 261 I C -0.842 175.317 176.117 0.071 0.000 1.056 261 I CA -0.472 60.873 61.300 0.075 0.000 1.057 261 I CB 2.436 40.468 38.000 0.054 0.000 1.240 261 I HN 0.180 nan 8.210 nan 0.000 0.423 262 I N 4.126 124.745 120.570 0.082 0.000 2.404 262 I HA 0.313 4.483 4.170 -0.001 0.000 0.293 262 I C -0.001 176.149 176.117 0.055 0.000 0.992 262 I CA -0.301 61.039 61.300 0.067 0.000 1.149 262 I CB 1.936 39.979 38.000 0.071 0.000 1.315 262 I HN 0.443 nan 8.210 nan 0.000 0.446 263 S N 5.221 120.948 115.700 0.045 0.000 2.669 263 S HA 0.347 4.817 4.470 -0.001 0.000 0.315 263 S C -0.665 173.964 174.600 0.047 0.000 1.106 263 S CA -0.689 57.531 58.200 0.032 0.000 1.107 263 S CB 0.395 63.601 63.200 0.009 0.000 0.990 263 S HN 0.626 nan 8.310 nan 0.000 0.471 264 N N 4.202 122.940 118.700 0.063 0.000 2.419 264 N HA 0.375 5.114 4.740 -0.001 0.000 0.264 264 N C 0.507 176.065 175.510 0.081 0.000 1.031 264 N CA -0.428 52.677 53.050 0.091 0.000 0.951 264 N CB 0.519 39.091 38.487 0.141 0.000 1.101 264 N HN 0.736 nan 8.380 nan 0.000 0.488 265 I N -0.614 119.995 120.570 0.066 0.000 3.833 265 I HA 0.418 4.588 4.170 -0.001 0.000 0.328 265 I C -0.176 175.957 176.117 0.027 0.000 1.554 265 I CA -0.647 60.690 61.300 0.062 0.000 1.116 265 I CB -0.093 37.949 38.000 0.070 0.000 1.182 265 I HN 0.271 nan 8.210 nan 0.000 0.459 266 N N 2.143 120.831 118.700 -0.020 0.000 2.426 266 N HA 0.085 4.824 4.740 -0.001 0.000 0.257 266 N C -1.073 174.273 175.510 -0.274 0.000 1.002 266 N CA -0.406 52.547 53.050 -0.160 0.000 0.942 266 N CB 0.728 39.064 38.487 -0.251 0.000 1.112 266 N HN 0.271 nan 8.380 nan 0.000 0.499 267 Y N 5.463 125.614 120.300 -0.249 0.000 2.584 267 Y HA 0.142 4.692 4.550 -0.001 0.000 0.351 267 Y C -0.259 175.455 175.900 -0.310 0.000 1.030 267 Y CA -0.488 57.506 58.100 -0.176 0.000 1.332 267 Y CB -0.348 38.100 38.460 -0.019 0.000 1.148 267 Y HN 0.451 nan 8.280 nan 0.000 0.528 268 H N 5.425 124.426 119.070 -0.115 0.000 2.782 268 H HA 0.199 4.755 4.556 -0.000 0.000 0.285 268 H C 0.934 175.975 175.328 -0.478 0.000 1.093 268 H CA 0.522 56.398 56.048 -0.286 0.000 1.410 268 H CB 1.147 30.842 29.762 -0.112 0.000 1.439 268 H HN 0.990 nan 8.280 nan 0.000 0.469 269 G N 2.700 111.138 108.800 -0.605 0.000 2.595 269 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.213 269 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.213 269 G C 0.585 175.347 174.900 -0.229 0.000 1.141 269 G CA 0.226 44.992 45.100 -0.556 0.000 0.806 269 G HN 0.558 nan 8.290 nan 0.000 0.530 270 S N -1.329 114.270 115.700 -0.169 0.000 2.638 270 S HA 0.764 5.233 4.470 -0.001 0.000 0.302 270 S C -0.082 174.482 174.600 -0.060 0.000 1.096 270 S CA 0.063 58.213 58.200 -0.083 0.000 0.953 270 S CB 2.259 65.422 63.200 -0.063 0.000 1.107 270 S HN 1.731 nan 8.310 nan 0.000 0.503 271 G N 1.093 109.867 108.800 -0.043 0.000 2.675 271 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.686 271 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.686 271 G C -0.463 174.412 174.900 -0.040 0.000 1.215 271 G CA -0.090 44.984 45.100 -0.044 0.000 0.777 271 G HN 0.635 nan 8.290 nan 0.000 0.638 272 D N 0.241 120.617 120.400 -0.039 0.000 2.183 272 D HA 0.418 5.058 4.640 -0.001 0.000 0.205 272 D C 1.560 177.831 176.300 -0.047 0.000 0.962 272 D CA 2.103 56.082 54.000 -0.035 0.000 0.849 272 D CB 0.259 41.041 40.800 -0.029 0.000 0.978 272 D HN 1.201 nan 8.370 nan 0.000 0.488 273 A N -0.545 122.237 122.820 -0.063 0.000 2.593 273 A HA 0.668 4.987 4.320 -0.001 0.000 0.290 273 A C -1.736 175.779 177.584 -0.114 0.000 1.126 273 A CA -0.577 51.411 52.037 -0.082 0.000 0.695 273 A CB 1.055 20.013 19.000 -0.070 0.000 1.290 273 A HN 0.015 nan 8.150 nan 0.000 0.414 274 L N 0.527 121.665 121.223 -0.142 0.000 2.341 274 L HA 0.587 4.927 4.340 -0.001 0.000 0.278 274 L C -0.568 176.210 176.870 -0.154 0.000 1.005 274 L CA -0.431 54.304 54.840 -0.174 0.000 0.818 274 L CB 1.665 43.573 42.059 -0.251 0.000 1.259 274 L HN 0.651 nan 8.230 nan 0.000 0.418 275 L N 4.419 125.563 121.223 -0.131 0.000 2.290 275 L HA 0.497 4.836 4.340 -0.001 0.000 0.284 275 L C -0.466 176.310 176.870 -0.158 0.000 1.078 275 L CA 0.263 55.030 54.840 -0.121 0.000 0.815 275 L CB 0.500 42.511 42.059 -0.080 0.000 1.162 275 L HN 0.406 nan 8.230 nan 0.000 0.435 276 I N 7.245 127.691 120.570 -0.208 0.000 2.315 276 I HA 0.301 4.470 4.170 -0.001 0.000 0.291 276 I C -1.889 174.142 176.117 -0.143 0.000 1.006 276 I CA -1.853 59.274 61.300 -0.288 0.000 1.265 276 I CB 1.123 38.777 38.000 -0.577 0.000 1.387 276 I HN 0.549 nan 8.210 nan 0.000 0.475 277 P HA 0.166 nan 4.420 nan 0.000 0.269 277 P C 0.473 177.825 177.300 0.086 0.000 1.252 277 P CA -0.260 62.846 63.100 0.009 0.000 0.780 277 P CB 0.688 32.403 31.700 0.026 0.000 0.829 278 R N 2.858 123.410 120.500 0.086 0.000 2.094 278 R HA -0.137 4.203 4.340 -0.001 0.000 0.239 278 R C 1.506 177.898 176.300 0.154 0.000 1.137 278 R CA 1.840 58.025 56.100 0.143 0.000 0.943 278 R CB -0.595 29.759 30.300 0.090 0.000 0.850 278 R HN 0.217 nan 8.270 nan 0.000 0.433 279 V N 0.867 120.840 119.914 0.098 0.000 2.307 279 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 279 V C 1.907 178.059 176.094 0.096 0.000 1.045 279 V CA 2.028 64.374 62.300 0.077 0.000 1.024 279 V CB -0.473 31.379 31.823 0.048 0.000 0.651 279 V HN 0.348 nan 8.190 nan 0.000 0.449 280 E N -1.180 119.087 120.200 0.113 0.000 2.265 280 E HA -0.214 4.135 4.350 -0.001 0.000 0.196 280 E C 1.585 178.310 176.600 0.208 0.000 0.996 280 E CA 0.830 57.306 56.400 0.127 0.000 0.832 280 E CB -0.247 29.518 29.700 0.109 0.000 0.756 280 E HN 0.752 nan 8.360 nan 0.000 0.491 281 W N 0.700 122.002 121.300 0.003 0.000 3.405 281 W HA 0.253 4.912 4.660 -0.001 0.000 0.300 281 W C 0.903 177.418 176.519 -0.007 0.000 1.286 281 W CA 0.662 58.007 57.345 -0.001 0.000 1.762 281 W CB -0.179 29.277 29.460 -0.006 0.000 1.087 281 W HN 0.132 nan 8.180 nan 0.000 0.703 282 G N 0.579 109.400 108.800 0.035 0.000 2.225 282 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.267 282 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.267 282 G C 0.830 175.675 174.900 -0.092 0.000 1.024 282 G CA 0.002 45.062 45.100 -0.065 0.000 0.784 282 G HN 0.530 nan 8.290 nan 0.000 0.507 283 C N -2.500 116.807 119.300 0.012 0.000 4.297 283 C HA 0.003 4.463 4.460 -0.001 0.000 0.290 283 C C 2.394 177.355 174.990 -0.049 0.000 1.444 283 C CA 1.754 60.792 59.018 0.033 0.000 1.982 283 C CB -1.619 26.123 27.740 0.003 0.000 1.276 283 C HN 2.758 nan 8.230 nan 0.000 0.797 284 G N -2.617 106.006 108.800 -0.295 0.000 2.163 284 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.213 284 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.213 284 G C 0.019 174.458 174.900 -0.769 0.000 0.991 284 G CA 0.502 45.132 45.100 -0.783 0.000 0.653 284 G HN 0.522 nan 8.290 nan 0.000 0.518 285 M N 0.351 119.606 119.600 -0.574 0.000 2.347 285 M HA 0.632 5.112 4.480 -0.001 0.000 0.324 285 M C 1.860 177.911 176.300 -0.415 0.000 1.028 285 M CA 0.626 55.660 55.300 -0.444 0.000 0.988 285 M CB 0.760 33.211 32.600 -0.248 0.000 1.528 285 M HN 0.605 nan 8.290 nan 0.000 0.550 286 A N -1.586 120.960 122.820 -0.458 0.000 2.278 286 A HA 0.117 4.437 4.320 -0.001 0.000 0.212 286 A C 0.269 177.790 177.584 -0.106 0.000 1.213 286 A CA 0.222 52.122 52.037 -0.228 0.000 0.840 286 A CB -1.136 17.753 19.000 -0.185 0.000 0.866 286 A HN 0.699 nan 8.150 nan 0.000 0.489 287 H N -0.937 117.991 119.070 -0.237 0.000 2.822 287 H HA -0.163 4.393 4.556 -0.001 0.000 0.295 287 H C -0.088 175.202 175.328 -0.063 0.000 1.151 287 H CA 1.351 57.318 56.048 -0.135 0.000 1.151 287 H CB -1.524 28.192 29.762 -0.077 0.000 1.343 287 H HN 0.554 nan 8.280 nan 0.000 0.382 288 K N 1.632 122.027 120.400 -0.009 0.000 2.171 288 K HA 0.119 4.439 4.320 -0.001 0.000 0.274 288 K C 0.056 176.838 176.600 0.304 0.000 1.110 288 K CA -0.078 56.313 56.287 0.172 0.000 0.952 288 K CB 0.596 33.263 32.500 0.278 0.000 1.309 288 K HN 0.155 nan 8.250 nan 0.000 0.414 289 T N 3.430 118.105 114.554 0.202 0.000 2.888 289 T HA 0.154 4.504 4.350 -0.001 0.000 0.301 289 T C 0.537 175.350 174.700 0.190 0.000 1.001 289 T CA 0.010 62.227 62.100 0.194 0.000 1.147 289 T CB 0.368 69.312 68.868 0.128 0.000 0.931 289 T HN 0.314 nan 8.240 nan 0.000 0.541 290 I N 4.114 124.796 120.570 0.187 0.000 2.330 290 I HA 0.349 4.519 4.170 -0.001 0.000 0.289 290 I C 0.499 176.661 176.117 0.074 0.000 1.001 290 I CA -0.536 60.826 61.300 0.104 0.000 1.193 290 I CB 0.837 38.859 38.000 0.037 0.000 1.345 290 I HN 0.374 nan 8.210 nan 0.000 0.461 291 K N 4.250 124.687 120.400 0.062 0.000 2.295 291 K HA 0.897 5.217 4.320 -0.001 0.000 0.239 291 K C -0.301 176.331 176.600 0.053 0.000 0.991 291 K CA -1.083 55.236 56.287 0.054 0.000 0.845 291 K CB 2.551 35.078 32.500 0.044 0.000 1.197 291 K HN 0.756 nan 8.250 nan 0.000 0.441 292 G N -0.149 108.689 108.800 0.064 0.000 2.524 292 G HA2 0.504 4.463 3.960 -0.001 0.000 0.306 292 G HA3 0.504 4.463 3.960 -0.001 0.000 0.306 292 G C -1.282 173.692 174.900 0.123 0.000 1.420 292 G CA -0.569 44.582 45.100 0.086 0.000 1.086 292 G HN 0.704 nan 8.290 nan 0.000 0.591 293 G N 0.501 109.398 108.800 0.162 0.000 2.733 293 G HA2 0.658 4.617 3.960 -0.001 0.000 0.297 293 G HA3 0.658 4.617 3.960 -0.001 0.000 0.297 293 G C -0.973 174.069 174.900 0.237 0.000 1.422 293 G CA -0.843 44.410 45.100 0.255 0.000 0.942 293 G HN 1.084 nan 8.290 nan 0.000 0.510 294 L N 2.176 123.483 121.223 0.140 0.000 2.485 294 L HA 0.382 4.721 4.340 -0.001 0.000 0.275 294 L C 1.415 178.216 176.870 -0.116 0.000 1.207 294 L CA -0.814 54.011 54.840 -0.025 0.000 0.855 294 L CB 0.104 42.099 42.059 -0.108 0.000 1.114 294 L HN 0.815 nan 8.230 nan 0.000 0.485 295 C N 4.177 123.377 119.300 -0.166 0.000 2.679 295 C HA 0.405 4.865 4.460 -0.001 0.000 0.417 295 C C -2.040 172.764 174.990 -0.309 0.000 1.302 295 C CA -1.471 57.390 59.018 -0.262 0.000 1.973 295 C CB -0.509 27.143 27.740 -0.147 0.000 2.715 295 C HN 0.745 nan 8.230 nan 0.000 0.628 296 P HA 0.488 nan 4.420 nan 0.000 0.271 296 P C 0.428 177.811 177.300 0.138 0.000 1.218 296 P CA 0.750 63.825 63.100 -0.042 0.000 0.780 296 P CB 0.692 32.391 31.700 -0.002 0.000 0.901 297 G N -0.064 108.973 108.800 0.395 0.000 3.243 297 G HA2 0.701 4.660 3.960 -0.001 0.000 0.248 297 G HA3 0.701 4.660 3.960 -0.001 0.000 0.248 297 G C -0.286 174.689 174.900 0.124 0.000 1.267 297 G CA -0.556 44.648 45.100 0.174 0.000 0.906 297 G HN 0.790 nan 8.290 nan 0.000 0.592 298 G N -1.210 107.686 108.800 0.160 0.000 2.795 298 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.664 298 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.664 298 G C 0.799 175.748 174.900 0.083 0.000 1.381 298 G CA 0.693 45.928 45.100 0.226 0.000 0.853 298 G HN 0.940 nan 8.290 nan 0.000 0.545 299 R N -0.211 120.296 120.500 0.011 0.000 2.073 299 R HA -0.007 4.333 4.340 -0.001 0.000 0.234 299 R C 2.728 179.031 176.300 0.005 0.000 1.134 299 R CA 2.199 58.302 56.100 0.004 0.000 0.952 299 R CB -0.346 29.949 30.300 -0.008 0.000 0.850 299 R HN 0.677 nan 8.270 nan 0.000 0.433 300 L N 1.123 122.322 121.223 -0.040 0.000 2.017 300 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 300 L C 2.498 179.387 176.870 0.032 0.000 1.073 300 L CA 1.846 56.677 54.840 -0.016 0.000 0.745 300 L CB -0.640 41.389 42.059 -0.051 0.000 0.894 300 L HN 0.112 nan 8.230 nan 0.000 0.432 301 R N -0.724 119.805 120.500 0.048 0.000 2.096 301 R HA -0.192 4.147 4.340 -0.001 0.000 0.240 301 R C 2.098 178.441 176.300 0.071 0.000 1.139 301 R CA 2.204 58.350 56.100 0.076 0.000 0.952 301 R CB -0.449 29.905 30.300 0.091 0.000 0.854 301 R HN 0.322 nan 8.270 nan 0.000 0.436 302 M N 0.251 119.887 119.600 0.060 0.000 2.132 302 M HA -0.100 4.379 4.480 -0.001 0.000 0.263 302 M C 2.005 178.345 176.300 0.067 0.000 1.065 302 M CA 1.685 57.020 55.300 0.057 0.000 1.122 302 M CB -0.933 31.698 32.600 0.052 0.000 1.365 302 M HN 0.260 nan 8.290 nan 0.000 0.411 303 E N -0.209 120.031 120.200 0.066 0.000 2.160 303 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 303 E C 2.219 178.868 176.600 0.082 0.000 0.991 303 E CA 1.056 57.497 56.400 0.069 0.000 0.810 303 E CB -0.056 29.679 29.700 0.059 0.000 0.742 303 E HN 0.439 nan 8.360 nan 0.000 0.466 304 R N 0.180 120.733 120.500 0.089 0.000 2.073 304 R HA -0.020 4.319 4.340 -0.001 0.000 0.229 304 R C 2.398 178.788 176.300 0.150 0.000 1.120 304 R CA 0.741 56.910 56.100 0.116 0.000 0.967 304 R CB -0.054 30.313 30.300 0.110 0.000 0.862 304 R HN 0.150 nan 8.270 nan 0.000 0.436 305 L N 0.257 121.561 121.223 0.136 0.000 2.093 305 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 305 L C 2.256 179.209 176.870 0.137 0.000 1.085 305 L CA 1.195 56.120 54.840 0.142 0.000 0.755 305 L CB -0.415 41.679 42.059 0.057 0.000 0.904 305 L HN 0.222 nan 8.230 nan 0.000 0.435 306 I N -0.037 120.601 120.570 0.113 0.000 2.208 306 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 306 I C 2.137 178.347 176.117 0.155 0.000 1.097 306 I CA 1.250 62.619 61.300 0.114 0.000 1.363 306 I CB -0.367 37.684 38.000 0.085 0.000 1.051 306 I HN 0.248 nan 8.210 nan 0.000 0.413 307 D N 0.878 121.378 120.400 0.166 0.000 2.104 307 D HA -0.151 4.489 4.640 -0.001 0.000 0.194 307 D C 2.345 178.867 176.300 0.371 0.000 0.994 307 D CA 1.233 55.390 54.000 0.262 0.000 0.830 307 D CB -0.289 40.691 40.800 0.300 0.000 0.959 307 D HN 0.245 nan 8.370 nan 0.000 0.452 308 L N 0.087 121.490 121.223 0.300 0.000 2.042 308 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 308 L C 2.483 179.509 176.870 0.260 0.000 1.076 308 L CA 0.718 55.733 54.840 0.293 0.000 0.749 308 L CB -0.403 41.835 42.059 0.299 0.000 0.893 308 L HN -0.004 nan 8.230 nan 0.000 0.432 309 V N -0.725 119.321 119.914 0.219 0.000 2.358 309 V HA -0.299 3.821 4.120 -0.001 0.000 0.246 309 V C 2.179 178.356 176.094 0.137 0.000 1.047 309 V CA 1.812 64.213 62.300 0.169 0.000 1.035 309 V CB -0.587 31.318 31.823 0.136 0.000 0.658 309 V HN 0.331 nan 8.190 nan 0.000 0.452 310 F N 0.182 120.115 119.950 -0.029 0.000 2.134 310 F HA -0.191 4.335 4.527 -0.001 0.000 0.299 310 F C 1.987 177.634 175.800 -0.255 0.000 1.097 310 F CA 1.637 59.523 58.000 -0.190 0.000 1.264 310 F CB -0.190 38.605 39.000 -0.342 0.000 1.001 310 F HN 0.196 nan 8.300 nan 0.000 0.479 311 Y N 0.836 121.278 120.300 0.237 0.000 2.502 311 Y HA 0.163 4.713 4.550 -0.001 0.000 0.295 311 Y C 0.673 176.602 175.900 0.048 0.000 1.193 311 Y CA -0.046 58.126 58.100 0.120 0.000 1.295 311 Y CB -0.797 37.774 38.460 0.185 0.000 1.059 311 Y HN 0.014 nan 8.280 nan 0.000 0.514 312 K N -0.223 120.251 120.400 0.123 0.000 3.125 312 K HA -0.223 4.097 4.320 -0.001 0.000 0.268 312 K C 0.639 177.316 176.600 0.130 0.000 1.078 312 K CA 0.113 56.459 56.287 0.098 0.000 0.775 312 K CB -0.672 31.854 32.500 0.043 0.000 1.253 312 K HN 0.200 nan 8.250 nan 0.000 0.486 313 R N -0.296 120.305 120.500 0.168 0.000 2.210 313 R HA 0.153 4.493 4.340 -0.001 0.000 0.203 313 R C 0.895 177.293 176.300 0.163 0.000 1.010 313 R CA 0.573 56.759 56.100 0.143 0.000 1.008 313 R CB 0.462 30.849 30.300 0.146 0.000 0.923 313 R HN 0.230 nan 8.270 nan 0.000 0.469 314 V N 0.783 120.828 119.914 0.218 0.000 3.012 314 V HA 0.350 4.470 4.120 -0.001 0.000 0.307 314 V C -2.001 174.266 176.094 0.289 0.000 1.166 314 V CA -0.955 61.520 62.300 0.290 0.000 0.974 314 V CB 2.821 34.874 31.823 0.384 0.000 1.040 314 V HN 0.023 nan 8.190 nan 0.000 0.428 315 D N 6.251 126.899 120.400 0.412 0.000 2.408 315 D HA 0.546 5.186 4.640 -0.001 0.000 0.261 315 D C -1.953 174.591 176.300 0.406 0.000 1.190 315 D CA -1.875 52.341 54.000 0.358 0.000 0.910 315 D CB 2.260 43.293 40.800 0.388 0.000 1.097 315 D HN 0.390 nan 8.370 nan 0.000 0.522 316 P HA -0.038 nan 4.420 nan 0.000 0.245 316 P C 1.155 178.531 177.300 0.126 0.000 1.212 316 P CA 0.287 63.489 63.100 0.170 0.000 0.774 316 P CB 0.180 31.905 31.700 0.042 0.000 0.999 317 S N 0.445 116.199 115.700 0.089 0.000 2.419 317 S HA -0.120 4.350 4.470 -0.001 0.000 0.233 317 S C 1.734 176.315 174.600 -0.032 0.000 1.016 317 S CA 0.747 58.956 58.200 0.013 0.000 0.974 317 S CB -0.758 62.436 63.200 -0.009 0.000 0.786 317 S HN -0.003 nan 8.310 nan 0.000 0.492 318 K N 1.520 121.886 120.400 -0.057 0.000 2.442 318 K HA 0.193 4.513 4.320 -0.001 0.000 0.198 318 K C 1.800 178.384 176.600 -0.027 0.000 1.042 318 K CA 0.452 56.628 56.287 -0.185 0.000 0.958 318 K CB -0.766 31.392 32.500 -0.570 0.000 0.766 318 K HN 0.480 nan 8.250 nan 0.000 0.474 319 L N 0.678 121.951 121.223 0.083 0.000 2.291 319 L HA -0.035 4.304 4.340 -0.001 0.000 0.214 319 L C 0.511 177.395 176.870 0.024 0.000 1.120 319 L CA 0.282 55.169 54.840 0.080 0.000 0.799 319 L CB -0.016 42.084 42.059 0.068 0.000 0.925 319 L HN -0.214 nan 8.230 nan 0.000 0.446 320 V N 0.402 120.310 119.914 -0.008 0.000 2.320 320 V HA 0.050 4.170 4.120 -0.001 0.000 0.265 320 V C 1.279 177.345 176.094 -0.047 0.000 1.048 320 V CA 0.255 62.540 62.300 -0.025 0.000 0.865 320 V CB 0.820 32.617 31.823 -0.045 0.000 1.043 320 V HN 0.341 nan 8.190 nan 0.000 0.474 321 T N 0.461 115.017 114.554 0.003 0.000 3.057 321 T HA 0.139 4.489 4.350 -0.001 0.000 0.254 321 T C 0.437 174.993 174.700 -0.239 0.000 1.094 321 T CA 0.478 62.546 62.100 -0.055 0.000 1.088 321 T CB -0.027 68.886 68.868 0.075 0.000 0.934 321 T HN 0.618 nan 8.240 nan 0.000 0.497 322 H N -0.251 118.688 119.070 -0.217 0.000 2.759 322 H HA 0.705 5.260 4.556 -0.001 0.000 0.354 322 H C -1.403 173.583 175.328 -0.569 0.000 1.074 322 H CA -0.738 55.065 56.048 -0.408 0.000 1.226 322 H CB 2.109 31.615 29.762 -0.428 0.000 1.648 322 H HN 0.031 nan 8.280 nan 0.000 0.529 323 V N 4.322 123.901 119.914 -0.558 0.000 2.588 323 V HA 0.482 4.601 4.120 -0.001 0.000 0.304 323 V C -0.916 174.825 176.094 -0.589 0.000 1.042 323 V CA -0.709 61.295 62.300 -0.493 0.000 0.877 323 V CB 0.905 32.591 31.823 -0.228 0.000 0.996 323 V HN 0.508 nan 8.190 nan 0.000 0.425 324 F N 2.369 122.312 119.950 -0.012 0.000 2.639 324 F HA 0.741 5.267 4.527 -0.001 0.000 0.339 324 F C 0.372 176.147 175.800 -0.042 0.000 1.071 324 F CA -1.211 56.775 58.000 -0.025 0.000 0.994 324 F CB 1.601 40.581 39.000 -0.032 0.000 1.341 324 F HN 0.206 nan 8.300 nan 0.000 0.498 325 R N 0.210 120.815 120.500 0.175 0.000 2.562 325 R HA 0.677 5.016 4.340 -0.001 0.000 0.298 325 R C -0.535 175.786 176.300 0.035 0.000 0.961 325 R CA -0.787 55.352 56.100 0.065 0.000 0.881 325 R CB 1.752 32.078 30.300 0.044 0.000 1.159 325 R HN 0.967 nan 8.270 nan 0.000 0.450 326 G N 1.413 110.209 108.800 -0.007 0.000 2.692 326 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.686 326 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.686 326 G C 0.065 174.957 174.900 -0.014 0.000 1.243 326 G CA -0.786 44.315 45.100 0.001 0.000 0.782 326 G HN 0.516 nan 8.290 nan 0.000 0.625 327 F N 0.787 120.727 119.950 -0.016 0.000 2.087 327 F HA -0.140 4.387 4.527 -0.001 0.000 0.299 327 F C 2.645 178.451 175.800 0.011 0.000 1.100 327 F CA 2.544 60.566 58.000 0.036 0.000 1.226 327 F CB -0.219 38.772 39.000 -0.016 0.000 0.983 327 F HN 0.597 nan 8.300 nan 0.000 0.479 328 D N -0.339 120.082 120.400 0.035 0.000 2.220 328 D HA -0.210 4.430 4.640 -0.001 0.000 0.198 328 D C 1.527 177.823 176.300 -0.008 0.000 1.001 328 D CA 1.283 55.232 54.000 -0.086 0.000 0.875 328 D CB -0.466 40.260 40.800 -0.123 0.000 0.921 328 D HN 0.229 nan 8.370 nan 0.000 0.454 329 N N -0.174 118.504 118.700 -0.035 0.000 2.322 329 N HA 0.106 4.845 4.740 -0.001 0.000 0.194 329 N C 1.419 176.834 175.510 -0.158 0.000 1.126 329 N CA -0.041 52.932 53.050 -0.128 0.000 0.845 329 N CB 0.324 38.739 38.487 -0.119 0.000 0.976 329 N HN 0.313 nan 8.380 nan 0.000 0.475 330 I N 0.346 120.817 120.570 -0.166 0.000 2.439 330 I HA -0.169 4.001 4.170 -0.001 0.000 0.251 330 I C 2.291 178.042 176.117 -0.610 0.000 1.139 330 I CA 0.841 61.869 61.300 -0.453 0.000 1.438 330 I CB 0.053 37.677 38.000 -0.627 0.000 1.085 330 I HN 0.162 nan 8.210 nan 0.000 0.427 331 E N 1.661 121.527 120.200 -0.557 0.000 2.028 331 E HA -0.290 4.060 4.350 -0.001 0.000 0.191 331 E C 2.233 178.720 176.600 -0.189 0.000 0.988 331 E CA 1.388 57.447 56.400 -0.568 0.000 0.799 331 E CB 0.036 29.596 29.700 -0.233 0.000 0.755 331 E HN 0.253 nan 8.360 nan 0.000 0.447 332 K N 0.242 120.532 120.400 -0.182 0.000 2.059 332 K HA -0.252 4.067 4.320 -0.001 0.000 0.212 332 K C 2.005 178.520 176.600 -0.142 0.000 1.050 332 K CA 1.720 57.886 56.287 -0.202 0.000 0.927 332 K CB -0.298 31.962 32.500 -0.400 0.000 0.714 332 K HN 0.172 nan 8.250 nan 0.000 0.447 333 A N 0.417 123.171 122.820 -0.111 0.000 1.902 333 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 333 A C 2.020 179.614 177.584 0.016 0.000 1.181 333 A CA 1.360 53.415 52.037 0.030 0.000 0.623 333 A CB -0.805 18.231 19.000 0.060 0.000 0.818 333 A HN 0.548 nan 8.150 nan 0.000 0.443 334 F N 0.090 119.945 119.950 -0.158 0.000 2.102 334 F HA -0.189 4.338 4.527 -0.001 0.000 0.298 334 F C 2.230 178.052 175.800 0.036 0.000 1.105 334 F CA 1.953 59.932 58.000 -0.035 0.000 1.239 334 F CB -0.186 38.809 39.000 -0.009 0.000 0.991 334 F HN 0.093 nan 8.300 nan 0.000 0.474 335 M N -0.453 119.157 119.600 0.016 0.000 2.175 335 M HA -0.141 4.338 4.480 -0.001 0.000 0.264 335 M C 2.254 178.474 176.300 -0.133 0.000 1.063 335 M CA 1.090 56.352 55.300 -0.064 0.000 1.119 335 M CB -1.535 31.084 32.600 0.031 0.000 1.377 335 M HN 0.272 nan 8.290 nan 0.000 0.415 336 L N 0.311 121.470 121.223 -0.108 0.000 2.189 336 L HA -0.189 4.151 4.340 -0.001 0.000 0.214 336 L C 2.163 178.942 176.870 -0.150 0.000 1.097 336 L CA 1.550 56.317 54.840 -0.122 0.000 0.764 336 L CB -0.431 41.557 42.059 -0.118 0.000 0.900 336 L HN 0.226 nan 8.230 nan 0.000 0.436 337 M N -1.533 117.957 119.600 -0.185 0.000 2.388 337 M HA -0.102 4.378 4.480 -0.001 0.000 0.265 337 M C 2.122 178.295 176.300 -0.211 0.000 1.088 337 M CA 1.042 56.227 55.300 -0.192 0.000 1.134 337 M CB -0.793 31.682 32.600 -0.207 0.000 1.384 337 M HN 0.253 nan 8.290 nan 0.000 0.447 338 K N 1.559 121.804 120.400 -0.259 0.000 1.984 338 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 338 K C -0.308 176.191 176.600 -0.168 0.000 1.046 338 K CA 1.772 57.925 56.287 -0.224 0.000 0.934 338 K CB -0.006 32.333 32.500 -0.268 0.000 0.717 338 K HN 0.360 nan 8.250 nan 0.000 0.438 339 D N 1.700 122.011 120.400 -0.149 0.000 2.781 339 D HA 0.084 4.723 4.640 -0.001 0.000 0.254 339 D C -1.202 175.046 176.300 -0.087 0.000 1.213 339 D CA -0.675 53.259 54.000 -0.109 0.000 0.994 339 D CB 0.544 41.285 40.800 -0.099 0.000 1.019 339 D HN 0.025 nan 8.370 nan 0.000 0.514 340 K N 1.260 121.611 120.400 -0.083 0.000 2.361 340 K HA 0.205 4.524 4.320 -0.001 0.000 0.283 340 K C -1.996 174.581 176.600 -0.039 0.000 1.078 340 K CA -1.218 55.028 56.287 -0.068 0.000 1.041 340 K CB -0.456 32.007 32.500 -0.062 0.000 0.932 340 K HN 0.210 nan 8.250 nan 0.000 0.462 341 P HA 0.033 nan 4.420 nan 0.000 0.274 341 P C -0.248 177.064 177.300 0.020 0.000 1.260 341 P CA -0.507 62.594 63.100 0.001 0.000 0.793 341 P CB 0.764 32.476 31.700 0.021 0.000 1.048 342 K N -0.003 120.414 120.400 0.029 0.000 2.365 342 K HA -0.088 4.232 4.320 -0.001 0.000 0.199 342 K C 0.847 177.474 176.600 0.046 0.000 1.045 342 K CA 1.402 57.708 56.287 0.031 0.000 0.962 342 K CB -0.193 32.322 32.500 0.025 0.000 0.759 342 K HN 0.545 nan 8.250 nan 0.000 0.469 343 D N 0.150 120.593 120.400 0.072 0.000 2.363 343 D HA 0.001 4.640 4.640 -0.001 0.000 0.214 343 D C 0.063 176.465 176.300 0.170 0.000 1.093 343 D CA -0.298 53.754 54.000 0.087 0.000 0.837 343 D CB -0.115 40.726 40.800 0.069 0.000 0.948 343 D HN -0.044 nan 8.370 nan 0.000 0.507 344 L N 0.460 121.772 121.223 0.147 0.000 2.289 344 L HA 0.410 4.750 4.340 -0.001 0.000 0.285 344 L C 0.354 177.269 176.870 0.076 0.000 1.049 344 L CA -0.308 54.616 54.840 0.140 0.000 0.804 344 L CB 1.075 43.123 42.059 -0.019 0.000 1.195 344 L HN -0.082 nan 8.230 nan 0.000 0.428 345 I N 2.073 122.694 120.570 0.086 0.000 3.393 345 I HA 0.294 4.464 4.170 -0.001 0.000 0.250 345 I C -0.145 175.988 176.117 0.026 0.000 1.122 345 I CA -0.221 61.109 61.300 0.050 0.000 1.484 345 I CB 0.301 38.335 38.000 0.057 0.000 1.468 345 I HN 0.472 nan 8.210 nan 0.000 0.461 346 K N 1.545 121.966 120.400 0.035 0.000 2.553 346 K HA 0.412 4.732 4.320 -0.001 0.000 0.250 346 K C -2.884 173.717 176.600 0.002 0.000 0.953 346 K CA -1.852 54.438 56.287 0.004 0.000 0.800 346 K CB 2.217 34.717 32.500 -0.000 0.000 1.243 346 K HN -0.225 nan 8.250 nan 0.000 0.435 347 P HA 0.353 nan 4.420 nan 0.000 0.284 347 P C -1.094 176.180 177.300 -0.045 0.000 1.258 347 P CA -0.668 62.400 63.100 -0.054 0.000 0.824 347 P CB 1.363 33.046 31.700 -0.028 0.000 1.038 348 V N 2.472 122.332 119.914 -0.090 0.000 2.709 348 V HA 0.339 4.459 4.120 -0.001 0.000 0.308 348 V C -0.313 175.746 176.094 -0.057 0.000 1.062 348 V CA -0.758 61.507 62.300 -0.059 0.000 0.901 348 V CB 2.567 34.352 31.823 -0.063 0.000 1.003 348 V HN 0.217 nan 8.190 nan 0.000 0.425 349 V N 5.631 125.530 119.914 -0.025 0.000 2.384 349 V HA 0.513 4.633 4.120 -0.001 0.000 0.287 349 V C -0.187 175.874 176.094 -0.055 0.000 1.020 349 V CA -0.417 61.874 62.300 -0.015 0.000 0.850 349 V CB 1.693 33.483 31.823 -0.056 0.000 0.987 349 V HN 0.653 nan 8.190 nan 0.000 0.436 350 I N 5.956 126.502 120.570 -0.039 0.000 2.321 350 I HA 0.387 4.557 4.170 -0.001 0.000 0.291 350 I C -0.325 175.757 176.117 -0.060 0.000 0.998 350 I CA -0.331 60.942 61.300 -0.045 0.000 1.227 350 I CB 1.429 39.414 38.000 -0.026 0.000 1.368 350 I HN 0.401 nan 8.210 nan 0.000 0.466 351 L N 5.594 126.767 121.223 -0.083 0.000 2.379 351 L HA 0.608 4.948 4.340 -0.001 0.000 0.269 351 L C 0.701 177.563 176.870 -0.013 0.000 1.084 351 L CA -0.339 54.452 54.840 -0.083 0.000 0.802 351 L CB 1.139 43.103 42.059 -0.158 0.000 1.175 351 L HN 0.651 nan 8.230 nan 0.000 0.448 352 A N 0.000 122.832 122.820 0.020 0.000 2.254 352 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 352 A CA 0.000 52.054 52.037 0.029 0.000 0.836 352 A CB 0.000 19.021 19.000 0.036 0.000 0.831 352 A HN 0.000 nan 8.150 nan 0.000 0.486