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 1us0_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPTGFKPGK EFFPLDESGN VVPSDTNILD TWAAMEELVD DATA SEQUENCE EGLVKAIGIS NFNHLQVEMI LNKPGLKYKP AVNQIECHPY LTQEKLIQYC DATA SEQUENCE QSKGIVVTAY SPLGSPDRPW AKPEDPSLLE DPRIKAIAAK HNKTTAQVLI DATA SEQUENCE RFPMQRNLVV IPKSVTPERI AENFKVFDFE LSSQDMTTLL SYNRNWRVCA DATA SEQUENCE LLSCTSHKDY PFHE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.370 176.300 0.117 0.000 1.140 0 M CA 0.000 55.344 55.300 0.073 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 A N 2.195 125.041 122.820 0.043 0.000 2.587 1 A HA 0.299 4.637 4.320 0.029 0.000 0.235 1 A C 0.962 178.576 177.584 0.049 0.000 1.044 1 A CA 0.726 52.772 52.037 0.016 0.000 0.754 1 A CB -0.144 18.854 19.000 -0.003 0.000 0.968 1 A HN 1.171 nan 8.150 nan 0.000 0.509 2 S N 2.324 118.012 115.700 -0.019 0.000 2.501 2 S HA 0.117 4.604 4.470 0.029 0.000 0.220 2 S C 0.779 175.395 174.600 0.027 0.000 0.997 2 S CA 0.202 58.389 58.200 -0.022 0.000 0.919 2 S CB 0.073 63.144 63.200 -0.216 0.000 0.778 2 S HN 0.734 nan 8.310 nan 0.000 0.523 3 R N -0.113 120.383 120.500 -0.006 0.000 2.807 3 R HA 0.670 5.027 4.340 0.029 0.000 0.276 3 R C -1.443 174.830 176.300 -0.044 0.000 0.979 3 R CA -0.735 55.344 56.100 -0.034 0.000 0.928 3 R CB 1.925 32.200 30.300 -0.042 0.000 1.191 3 R HN 0.259 nan 8.270 nan 0.000 0.471 4 I N 1.976 122.501 120.570 -0.076 0.000 2.530 4 I HA 0.262 4.450 4.170 0.029 0.000 0.297 4 I C -1.013 175.059 176.117 -0.075 0.000 1.011 4 I CA -1.283 59.974 61.300 -0.072 0.000 1.107 4 I CB 1.656 39.609 38.000 -0.078 0.000 1.285 4 I HN 0.404 nan 8.210 nan 0.000 0.436 5 L N 7.981 129.174 121.223 -0.050 0.000 2.319 5 L HA 0.392 4.749 4.340 0.029 0.000 0.280 5 L C -0.854 175.995 176.870 -0.035 0.000 1.099 5 L CA 0.308 55.126 54.840 -0.035 0.000 0.828 5 L CB 0.540 42.585 42.059 -0.024 0.000 1.150 5 L HN 0.479 nan 8.230 nan 0.000 0.442 6 L N 4.064 125.275 121.223 -0.020 0.000 2.416 6 L HA 0.351 4.708 4.340 0.029 0.000 0.262 6 L C 1.101 177.973 176.870 0.004 0.000 1.093 6 L CA -0.707 54.129 54.840 -0.007 0.000 0.801 6 L CB 0.695 42.770 42.059 0.026 0.000 1.191 6 L HN 0.747 nan 8.230 nan 0.000 0.459 7 N N 0.446 119.150 118.700 0.007 0.000 2.515 7 N HA -0.148 4.610 4.740 0.029 0.000 0.191 7 N C 0.575 176.104 175.510 0.032 0.000 1.182 7 N CA 0.328 53.387 53.050 0.015 0.000 0.879 7 N CB -0.533 37.960 38.487 0.011 0.000 0.984 7 N HN 0.648 nan 8.380 nan 0.000 0.453 8 N N -0.672 118.045 118.700 0.028 0.000 2.270 8 N HA 0.126 4.883 4.740 0.029 0.000 0.198 8 N C 1.089 176.601 175.510 0.004 0.000 1.117 8 N CA 0.478 53.535 53.050 0.012 0.000 0.845 8 N CB -0.179 38.298 38.487 -0.016 0.000 0.980 8 N HN 0.274 nan 8.380 nan 0.000 0.486 9 G N -0.936 107.871 108.800 0.011 0.000 2.199 9 G HA2 -0.193 3.784 3.960 0.029 0.000 0.254 9 G HA3 -0.193 3.784 3.960 0.029 0.000 0.254 9 G C 0.226 175.134 174.900 0.014 0.000 0.982 9 G CA 0.266 45.370 45.100 0.007 0.000 0.632 9 G HN 0.834 nan 8.290 nan 0.000 0.529 10 A N -0.216 122.624 122.820 0.033 0.000 2.264 10 A HA 0.792 5.129 4.320 0.029 0.000 0.304 10 A C 0.266 177.890 177.584 0.066 0.000 1.100 10 A CA -0.179 51.899 52.037 0.068 0.000 0.839 10 A CB 0.771 19.842 19.000 0.119 0.000 1.121 10 A HN 0.329 nan 8.150 nan 0.000 0.496 11 K N 0.454 120.897 120.400 0.073 0.000 2.182 11 K HA 0.523 4.861 4.320 0.029 0.000 0.262 11 K C -0.900 175.656 176.600 -0.074 0.000 0.957 11 K CA -0.119 56.170 56.287 0.003 0.000 0.842 11 K CB 1.889 34.391 32.500 0.003 0.000 1.099 11 K HN 0.747 nan 8.250 nan 0.000 0.438 12 M N 4.170 123.591 119.600 -0.300 0.000 2.243 12 M HA 0.365 4.862 4.480 0.029 0.000 0.324 12 M C -2.579 173.454 176.300 -0.446 0.000 1.031 12 M CA -2.114 52.693 55.300 -0.822 0.000 0.949 12 M CB 1.825 33.852 32.600 -0.955 0.000 1.615 12 M HN 0.207 nan 8.290 nan 0.000 0.430 13 P HA 0.049 nan 4.420 nan 0.000 0.267 13 P C 0.522 177.863 177.300 0.069 0.000 1.205 13 P CA 0.037 63.123 63.100 -0.023 0.000 0.765 13 P CB 0.177 31.963 31.700 0.143 0.000 0.828 14 I N 0.702 121.326 120.570 0.089 0.000 2.928 14 I HA 0.039 4.226 4.170 0.029 0.000 0.266 14 I C 0.162 176.356 176.117 0.128 0.000 1.234 14 I CA 1.072 62.420 61.300 0.080 0.000 1.483 14 I CB -0.068 37.948 38.000 0.027 0.000 1.097 14 I HN 0.120 nan 8.210 nan 0.000 0.455 15 L N 2.850 124.192 121.223 0.200 0.000 2.275 15 L HA 0.661 5.019 4.340 0.029 0.000 0.288 15 L C 0.284 177.272 176.870 0.197 0.000 1.046 15 L CA 0.186 55.125 54.840 0.164 0.000 0.805 15 L CB 1.008 43.149 42.059 0.136 0.000 1.193 15 L HN 0.287 nan 8.230 nan 0.000 0.426 16 G N 3.184 111.985 108.800 0.002 0.000 2.680 16 G HA2 0.534 4.512 3.960 0.029 0.000 0.290 16 G HA3 0.534 4.512 3.960 0.029 0.000 0.290 16 G C -1.842 173.130 174.900 0.121 0.000 1.355 16 G CA -0.574 44.398 45.100 -0.214 0.000 0.903 16 G HN 0.379 nan 8.290 nan 0.000 0.474 17 L N 1.355 122.632 121.223 0.090 0.000 2.264 17 L HA 0.713 5.071 4.340 0.029 0.000 0.289 17 L C 0.818 177.693 176.870 0.008 0.000 1.044 17 L CA -0.239 54.598 54.840 -0.005 0.000 0.807 17 L CB 0.902 42.811 42.059 -0.250 0.000 1.192 17 L HN 0.658 nan 8.230 nan 0.000 0.425 18 G N 1.942 110.768 108.800 0.044 0.000 2.503 18 G HA2 0.418 4.396 3.960 0.029 0.000 0.257 18 G HA3 0.418 4.396 3.960 0.029 0.000 0.257 18 G C 0.426 175.361 174.900 0.059 0.000 1.214 18 G CA 0.308 45.459 45.100 0.086 0.000 0.839 18 G HN 0.814 nan 8.290 nan 0.000 0.559 19 T N -2.850 111.770 114.554 0.109 0.000 3.087 19 T HA 0.055 4.422 4.350 0.029 0.000 0.283 19 T C 0.118 174.820 174.700 0.002 0.000 0.956 19 T CA -0.503 61.649 62.100 0.086 0.000 0.894 19 T CB -0.080 68.890 68.868 0.170 0.000 1.160 19 T HN 0.451 nan 8.240 nan 0.000 0.532 20 W N 3.890 124.909 121.300 -0.469 0.000 2.308 20 W HA 0.453 5.133 4.660 0.033 0.000 0.324 20 W C 0.549 176.848 176.519 -0.368 0.000 1.387 20 W CA -0.435 56.388 57.345 -0.869 0.000 1.250 20 W CB 0.072 28.865 29.460 -1.112 0.000 1.257 20 W HN 0.435 nan 8.180 nan 0.000 0.554 21 K N 2.016 122.141 120.400 -0.459 0.000 3.548 21 K HA -0.181 4.156 4.320 0.029 0.000 0.296 21 K C 0.304 176.761 176.600 -0.237 0.000 1.324 21 K CA 1.051 57.056 56.287 -0.470 0.000 0.976 21 K CB -1.840 30.191 32.500 -0.783 0.000 1.294 21 K HN 0.365 nan 8.250 nan 0.000 0.464 22 S N 2.600 118.213 115.700 -0.146 0.000 2.465 22 S HA 0.198 4.685 4.470 0.029 0.000 0.280 22 S C -2.160 172.414 174.600 -0.043 0.000 1.232 22 S CA -0.779 57.370 58.200 -0.084 0.000 1.066 22 S CB 0.568 63.740 63.200 -0.046 0.000 0.929 22 S HN 0.001 nan 8.310 nan 0.000 0.494 23 P HA 0.109 nan 4.420 nan 0.000 0.269 23 P C -1.683 175.615 177.300 -0.003 0.000 1.209 23 P CA -1.357 61.730 63.100 -0.023 0.000 0.776 23 P CB 0.156 31.837 31.700 -0.031 0.000 0.876 24 P HA -0.119 nan 4.420 nan 0.000 0.220 24 P C 1.252 178.558 177.300 0.010 0.000 1.148 24 P CA 1.589 64.701 63.100 0.021 0.000 0.803 24 P CB -0.308 31.410 31.700 0.031 0.000 0.782 25 G N -0.549 108.253 108.800 0.003 0.000 2.920 25 G HA2 -0.111 3.866 3.960 0.029 0.000 0.208 25 G HA3 -0.111 3.866 3.960 0.029 0.000 0.208 25 G C 1.406 176.302 174.900 -0.007 0.000 1.159 25 G CA 0.190 45.289 45.100 -0.001 0.000 0.784 25 G HN 0.330 nan 8.290 nan 0.000 0.535 26 Q N -1.164 118.629 119.800 -0.012 0.000 2.322 26 Q HA 0.221 4.578 4.340 0.029 0.000 0.250 26 Q C 2.171 178.158 176.000 -0.021 0.000 0.853 26 Q CA -0.128 55.663 55.803 -0.019 0.000 0.951 26 Q CB 0.692 29.413 28.738 -0.028 0.000 1.114 26 Q HN 0.250 nan 8.270 nan 0.000 0.523 27 V N 0.607 120.512 119.914 -0.014 0.000 2.719 27 V HA -0.170 3.967 4.120 0.029 0.000 0.252 27 V C 1.762 177.848 176.094 -0.014 0.000 1.065 27 V CA 2.026 64.318 62.300 -0.014 0.000 1.086 27 V CB -0.088 31.738 31.823 0.005 0.000 0.700 27 V HN 0.386 nan 8.190 nan 0.000 0.467 28 T N -0.027 114.522 114.554 -0.008 0.000 2.708 28 T HA -0.235 4.133 4.350 0.029 0.000 0.266 28 T C 1.753 176.441 174.700 -0.020 0.000 1.037 28 T CA 2.019 64.114 62.100 -0.010 0.000 1.146 28 T CB -0.230 68.636 68.868 -0.004 0.000 0.865 28 T HN 0.716 nan 8.240 nan 0.000 0.435 29 E N 0.947 121.135 120.200 -0.021 0.000 2.110 29 E HA -0.123 4.245 4.350 0.029 0.000 0.193 29 E C 2.370 178.946 176.600 -0.040 0.000 0.988 29 E CA 0.983 57.367 56.400 -0.026 0.000 0.804 29 E CB -0.229 29.457 29.700 -0.022 0.000 0.745 29 E HN 0.465 nan 8.360 nan 0.000 0.458 30 A N 0.547 123.338 122.820 -0.048 0.000 1.883 30 A HA -0.155 4.182 4.320 0.029 0.000 0.217 30 A C 2.404 179.925 177.584 -0.106 0.000 1.186 30 A CA 1.636 53.627 52.037 -0.076 0.000 0.624 30 A CB -0.705 18.250 19.000 -0.076 0.000 0.822 30 A HN 0.239 nan 8.150 nan 0.000 0.444 31 V N -0.017 119.848 119.914 -0.081 0.000 2.427 31 V HA -0.237 3.901 4.120 0.029 0.000 0.248 31 V C 2.417 178.468 176.094 -0.072 0.000 1.051 31 V CA 2.222 64.471 62.300 -0.086 0.000 1.048 31 V CB -0.662 31.134 31.823 -0.044 0.000 0.666 31 V HN 0.534 nan 8.190 nan 0.000 0.456 32 K N -0.176 120.195 120.400 -0.049 0.000 2.032 32 K HA -0.153 4.184 4.320 0.029 0.000 0.209 32 K C 2.102 178.676 176.600 -0.043 0.000 1.048 32 K CA 1.536 57.801 56.287 -0.037 0.000 0.927 32 K CB -0.470 32.014 32.500 -0.026 0.000 0.712 32 K HN 0.309 nan 8.250 nan 0.000 0.441 33 V N 1.423 121.306 119.914 -0.052 0.000 2.295 33 V HA -0.287 3.851 4.120 0.029 0.000 0.246 33 V C 2.371 178.428 176.094 -0.063 0.000 1.049 33 V CA 2.062 64.334 62.300 -0.046 0.000 1.024 33 V CB -0.735 31.063 31.823 -0.042 0.000 0.648 33 V HN 0.392 nan 8.190 nan 0.000 0.447 34 A N -0.021 122.715 122.820 -0.141 0.000 1.883 34 A HA -0.230 4.108 4.320 0.029 0.000 0.217 34 A C 2.179 179.740 177.584 -0.039 0.000 1.186 34 A CA 2.248 54.146 52.037 -0.232 0.000 0.624 34 A CB -0.617 18.033 19.000 -0.584 0.000 0.822 34 A HN 0.514 nan 8.150 nan 0.000 0.444 35 I N -0.208 120.335 120.570 -0.045 0.000 2.226 35 I HA -0.237 3.950 4.170 0.029 0.000 0.245 35 I C 1.784 177.882 176.117 -0.033 0.000 1.100 35 I CA 1.466 62.757 61.300 -0.014 0.000 1.374 35 I CB -0.501 37.495 38.000 -0.007 0.000 1.057 35 I HN 0.254 nan 8.210 nan 0.000 0.413 36 D N 0.423 120.804 120.400 -0.031 0.000 2.182 36 D HA -0.133 4.524 4.640 0.029 0.000 0.201 36 D C 2.035 178.311 176.300 -0.040 0.000 0.986 36 D CA 1.537 55.521 54.000 -0.027 0.000 0.847 36 D CB -0.100 40.690 40.800 -0.016 0.000 0.942 36 D HN 0.379 nan 8.370 nan 0.000 0.467 37 V N -3.869 116.013 119.914 -0.053 0.000 3.647 37 V HA 0.567 4.704 4.120 0.029 0.000 0.279 37 V C 1.316 177.223 176.094 -0.312 0.000 1.314 37 V CA 0.802 63.054 62.300 -0.080 0.000 1.125 37 V CB 0.433 32.261 31.823 0.010 0.000 0.907 37 V HN 0.218 nan 8.190 nan 0.000 0.434 38 G N -1.199 107.368 108.800 -0.388 0.000 2.367 38 G HA2 -0.187 3.790 3.960 0.029 0.000 0.181 38 G HA3 -0.187 3.790 3.960 0.029 0.000 0.181 38 G C -0.235 174.235 174.900 -0.717 0.000 1.000 38 G CA -0.142 44.596 45.100 -0.603 0.000 0.693 38 G HN 0.475 nan 8.290 nan 0.000 0.480 39 Y N 1.189 121.044 120.300 -0.743 0.000 2.597 39 Y HA 0.501 5.069 4.550 0.029 0.000 0.336 39 Y C 1.805 177.677 175.900 -0.047 0.000 1.216 39 Y CA 0.271 58.211 58.100 -0.267 0.000 1.463 39 Y CB 0.639 39.032 38.460 -0.112 0.000 1.303 39 Y HN -0.001 nan 8.280 nan 0.000 0.576 40 R N 0.546 121.202 120.500 0.261 0.000 2.487 40 R HA 0.057 4.415 4.340 0.029 0.000 0.272 40 R C -0.493 176.005 176.300 0.331 0.000 0.928 40 R CA 0.008 56.246 56.100 0.229 0.000 1.077 40 R CB 0.156 30.565 30.300 0.183 0.000 1.265 40 R HN 0.764 nan 8.270 nan 0.000 0.537 41 H N 0.856 120.086 119.070 0.267 0.000 2.505 41 H HA 0.415 4.988 4.556 0.029 0.000 0.338 41 H C -0.918 174.566 175.328 0.260 0.000 1.057 41 H CA -0.638 55.583 56.048 0.288 0.000 1.202 41 H CB 1.104 31.015 29.762 0.247 0.000 1.466 41 H HN -0.201 nan 8.280 nan 0.000 0.499 42 I N 4.425 125.256 120.570 0.434 0.000 2.436 42 I HA 0.110 4.298 4.170 0.029 0.000 0.289 42 I C -0.398 175.900 176.117 0.302 0.000 1.010 42 I CA -0.614 60.823 61.300 0.228 0.000 1.098 42 I CB 1.458 39.543 38.000 0.142 0.000 1.266 42 I HN 0.737 nan 8.210 nan 0.000 0.434 43 D N 4.918 125.437 120.400 0.199 0.000 2.274 43 D HA 0.524 5.181 4.640 0.029 0.000 0.239 43 D C -0.872 175.572 176.300 0.239 0.000 1.104 43 D CA 0.138 54.283 54.000 0.242 0.000 0.840 43 D CB 1.031 41.961 40.800 0.217 0.000 1.100 43 D HN 0.506 nan 8.370 nan 0.000 0.477 44 C N 2.799 122.213 119.300 0.191 0.000 2.973 44 C HA 1.039 5.516 4.460 0.029 0.000 0.329 44 C C -0.485 174.462 174.990 -0.072 0.000 1.327 44 C CA -0.441 58.672 59.018 0.159 0.000 1.632 44 C CB 1.139 28.945 27.740 0.111 0.000 2.098 44 C HN 0.808 nan 8.230 nan 0.000 0.469 45 A N -0.676 121.981 122.820 -0.272 0.000 2.594 45 A HA 0.568 4.905 4.320 0.029 0.000 0.296 45 A C -0.080 177.352 177.584 -0.253 0.000 1.061 45 A CA -0.245 51.508 52.037 -0.474 0.000 0.689 45 A CB 0.215 18.529 19.000 -1.144 0.000 1.280 45 A HN 1.071 nan 8.150 nan 0.000 0.406 46 H N 1.361 120.340 119.070 -0.152 0.000 2.352 46 H HA -0.115 4.458 4.556 0.029 0.000 0.299 46 H C 1.605 176.812 175.328 -0.202 0.000 1.097 46 H CA 3.112 59.105 56.048 -0.091 0.000 1.311 46 H CB 0.298 30.037 29.762 -0.038 0.000 1.377 46 H HN 0.462 nan 8.280 nan 0.000 0.504 47 V N 0.185 119.786 119.914 -0.522 0.000 2.913 47 V HA -0.210 3.928 4.120 0.029 0.000 0.260 47 V C 1.274 177.204 176.094 -0.274 0.000 1.098 47 V CA 1.336 63.068 62.300 -0.946 0.000 1.121 47 V CB -0.791 30.135 31.823 -1.495 0.000 0.714 47 V HN 0.517 nan 8.190 nan 0.000 0.487 48 Y N 0.330 120.563 120.300 -0.111 0.000 2.571 48 Y HA 0.056 4.625 4.550 0.031 0.000 0.294 48 Y C 1.843 177.782 175.900 0.065 0.000 1.141 48 Y CA 0.012 58.155 58.100 0.071 0.000 1.308 48 Y CB -0.861 37.695 38.460 0.160 0.000 1.002 48 Y HN 0.484 nan 8.280 nan 0.000 0.551 49 Q N -0.102 119.770 119.800 0.120 0.000 2.489 49 Q HA -0.252 4.106 4.340 0.029 0.000 0.259 49 Q C -0.107 175.957 176.000 0.107 0.000 0.934 49 Q CA 0.817 56.676 55.803 0.093 0.000 1.131 49 Q CB -2.022 26.797 28.738 0.136 0.000 1.472 49 Q HN 0.672 nan 8.270 nan 0.000 0.560 50 N N -1.773 117.005 118.700 0.130 0.000 2.232 50 N HA 0.095 4.853 4.740 0.029 0.000 0.240 50 N C 0.492 176.064 175.510 0.102 0.000 1.307 50 N CA -0.071 53.046 53.050 0.112 0.000 0.859 50 N CB 0.313 38.870 38.487 0.117 0.000 1.260 50 N HN 0.199 nan 8.380 nan 0.000 0.501 51 E N 0.408 120.669 120.200 0.103 0.000 2.150 51 E HA -0.153 4.215 4.350 0.029 0.000 0.193 51 E C 0.974 177.613 176.600 0.065 0.000 0.985 51 E CA 0.752 57.206 56.400 0.089 0.000 0.814 51 E CB -0.034 29.724 29.700 0.097 0.000 0.752 51 E HN 0.343 nan 8.360 nan 0.000 0.466 52 N N 1.348 120.087 118.700 0.064 0.000 2.069 52 N HA -0.199 4.559 4.740 0.029 0.000 0.191 52 N C 1.462 176.993 175.510 0.034 0.000 1.031 52 N CA 1.519 54.597 53.050 0.046 0.000 0.852 52 N CB 0.069 38.585 38.487 0.048 0.000 1.018 52 N HN 0.062 nan 8.380 nan 0.000 0.423 53 E N -0.658 119.565 120.200 0.039 0.000 2.107 53 E HA -0.027 4.341 4.350 0.029 0.000 0.191 53 E C 2.076 178.690 176.600 0.024 0.000 0.982 53 E CA 0.574 56.990 56.400 0.028 0.000 0.809 53 E CB -0.200 29.517 29.700 0.029 0.000 0.756 53 E HN 0.112 nan 8.360 nan 0.000 0.459 54 V N 0.690 120.626 119.914 0.036 0.000 2.287 54 V HA -0.238 3.900 4.120 0.029 0.000 0.248 54 V C 2.268 178.371 176.094 0.016 0.000 1.053 54 V CA 2.092 64.410 62.300 0.030 0.000 1.027 54 V CB -1.120 30.735 31.823 0.054 0.000 0.646 54 V HN 0.457 nan 8.190 nan 0.000 0.447 55 G N -0.385 108.424 108.800 0.015 0.000 2.422 55 G HA2 -0.206 3.771 3.960 0.029 0.000 0.218 55 G HA3 -0.206 3.771 3.960 0.029 0.000 0.218 55 G C 1.671 176.569 174.900 -0.005 0.000 1.146 55 G CA 1.157 46.257 45.100 -0.001 0.000 0.769 55 G HN 0.383 nan 8.290 nan 0.000 0.547 56 V N 1.539 121.454 119.914 0.002 0.000 2.332 56 V HA -0.196 3.941 4.120 0.029 0.000 0.248 56 V C 3.320 179.411 176.094 -0.005 0.000 1.055 56 V CA 2.152 64.451 62.300 -0.001 0.000 1.038 56 V CB -0.891 30.933 31.823 0.003 0.000 0.651 56 V HN 0.494 nan 8.190 nan 0.000 0.450 57 A N -0.136 122.681 122.820 -0.005 0.000 1.877 57 A HA -0.168 4.169 4.320 0.029 0.000 0.216 57 A C 2.176 179.753 177.584 -0.011 0.000 1.186 57 A CA 1.952 53.983 52.037 -0.010 0.000 0.620 57 A CB -0.546 18.447 19.000 -0.012 0.000 0.822 57 A HN 0.498 nan 8.150 nan 0.000 0.443 58 I N -0.558 120.005 120.570 -0.011 0.000 2.163 58 I HA -0.305 3.883 4.170 0.029 0.000 0.243 58 I C 2.728 178.833 176.117 -0.020 0.000 1.085 58 I CA 1.383 62.673 61.300 -0.016 0.000 1.347 58 I CB -0.378 37.608 38.000 -0.023 0.000 1.044 58 I HN 0.288 nan 8.210 nan 0.000 0.408 59 Q N 0.282 120.069 119.800 -0.021 0.000 2.084 59 Q HA -0.240 4.117 4.340 0.029 0.000 0.202 59 Q C 2.040 178.031 176.000 -0.015 0.000 0.978 59 Q CA 1.484 57.274 55.803 -0.022 0.000 0.844 59 Q CB -0.419 28.308 28.738 -0.019 0.000 0.898 59 Q HN 0.417 nan 8.270 nan 0.000 0.426 60 E N 0.668 120.860 120.200 -0.012 0.000 2.077 60 E HA -0.133 4.234 4.350 0.029 0.000 0.193 60 E C 1.568 178.163 176.600 -0.009 0.000 0.989 60 E CA 1.173 57.568 56.400 -0.009 0.000 0.800 60 E CB 0.116 29.811 29.700 -0.008 0.000 0.746 60 E HN 0.032 nan 8.360 nan 0.000 0.452 61 K N 0.009 120.403 120.400 -0.010 0.000 2.148 61 K HA -0.028 4.310 4.320 0.029 0.000 0.204 61 K C 2.236 178.833 176.600 -0.006 0.000 1.050 61 K CA 0.680 56.962 56.287 -0.008 0.000 0.942 61 K CB -0.309 32.187 32.500 -0.007 0.000 0.724 61 K HN 0.274 nan 8.250 nan 0.000 0.446 62 L N 0.287 121.505 121.223 -0.009 0.000 2.056 62 L HA -0.093 4.265 4.340 0.029 0.000 0.207 62 L C 2.788 179.654 176.870 -0.007 0.000 1.078 62 L CA 1.112 55.947 54.840 -0.009 0.000 0.749 62 L CB -0.366 41.682 42.059 -0.017 0.000 0.901 62 L HN 0.148 nan 8.230 nan 0.000 0.433 63 R N 0.539 121.034 120.500 -0.008 0.000 2.096 63 R HA -0.154 4.203 4.340 0.029 0.000 0.235 63 R C 1.690 177.988 176.300 -0.004 0.000 1.127 63 R CA 1.394 57.490 56.100 -0.006 0.000 0.968 63 R CB 0.027 30.323 30.300 -0.007 0.000 0.861 63 R HN 0.418 nan 8.270 nan 0.000 0.440 64 E N 0.198 120.395 120.200 -0.004 0.000 2.489 64 E HA -0.040 4.327 4.350 0.029 0.000 0.193 64 E C -0.347 176.252 176.600 -0.002 0.000 1.057 64 E CA 0.014 56.412 56.400 -0.003 0.000 0.866 64 E CB 0.438 30.136 29.700 -0.003 0.000 0.916 64 E HN 0.308 nan 8.360 nan 0.000 0.500 65 Q N -0.973 118.826 119.800 -0.001 0.000 2.493 65 Q HA -0.175 4.182 4.340 0.029 0.000 0.278 65 Q C 0.920 176.920 176.000 0.001 0.000 1.198 65 Q CA 0.195 55.999 55.803 0.001 0.000 0.880 65 Q CB -2.100 26.639 28.738 0.002 0.000 1.260 65 Q HN 0.175 nan 8.270 nan 0.000 0.470 66 V N -1.081 118.833 119.914 0.000 0.000 2.515 66 V HA -0.029 4.108 4.120 0.029 0.000 0.250 66 V C 0.926 177.022 176.094 0.003 0.000 1.058 66 V CA 1.741 64.041 62.300 -0.000 0.000 1.064 66 V CB 0.667 32.488 31.823 -0.003 0.000 0.675 66 V HN 0.379 nan 8.190 nan 0.000 0.461 67 V N -0.748 119.170 119.914 0.006 0.000 3.120 67 V HA 0.434 4.571 4.120 0.029 0.000 0.303 67 V C -1.074 175.028 176.094 0.013 0.000 1.238 67 V CA -1.102 61.205 62.300 0.012 0.000 1.008 67 V CB 2.536 34.369 31.823 0.017 0.000 1.064 67 V HN 0.281 nan 8.190 nan 0.000 0.434 68 K N 2.485 122.897 120.400 0.020 0.000 2.098 68 K HA 0.443 4.780 4.320 0.029 0.000 0.261 68 K C 0.723 177.340 176.600 0.028 0.000 0.987 68 K CA -0.639 55.661 56.287 0.022 0.000 0.916 68 K CB 1.260 33.776 32.500 0.026 0.000 1.039 68 K HN 0.621 nan 8.250 nan 0.000 0.455 69 R N 2.335 122.850 120.500 0.026 0.000 2.105 69 R HA -0.194 4.163 4.340 0.029 0.000 0.239 69 R C 1.688 178.030 176.300 0.071 0.000 1.135 69 R CA 2.212 58.325 56.100 0.022 0.000 0.967 69 R CB -0.244 30.066 30.300 0.018 0.000 0.861 69 R HN 0.830 nan 8.270 nan 0.000 0.442 70 E N 0.010 120.266 120.200 0.093 0.000 2.265 70 E HA -0.213 4.154 4.350 0.029 0.000 0.196 70 E C 1.024 177.684 176.600 0.100 0.000 0.996 70 E CA 1.500 57.965 56.400 0.109 0.000 0.832 70 E CB -0.181 29.562 29.700 0.071 0.000 0.756 70 E HN 0.574 nan 8.360 nan 0.000 0.491 71 E N 0.529 120.777 120.200 0.080 0.000 2.435 71 E HA 0.137 4.505 4.350 0.029 0.000 0.195 71 E C 0.382 177.051 176.600 0.115 0.000 1.029 71 E CA -0.059 56.392 56.400 0.086 0.000 0.865 71 E CB 0.268 30.004 29.700 0.059 0.000 0.833 71 E HN 0.270 nan 8.360 nan 0.000 0.510 72 L N 0.568 121.852 121.223 0.103 0.000 2.379 72 L HA 0.357 4.714 4.340 0.029 0.000 0.269 72 L C -0.571 176.394 176.870 0.159 0.000 1.084 72 L CA -0.720 54.194 54.840 0.123 0.000 0.802 72 L CB 0.845 42.935 42.059 0.051 0.000 1.175 72 L HN -0.033 nan 8.230 nan 0.000 0.448 73 F N 3.709 123.696 119.950 0.063 0.000 2.646 73 F HA 0.466 5.010 4.527 0.028 0.000 0.364 73 F C -0.668 175.161 175.800 0.048 0.000 1.137 73 F CA -0.639 57.376 58.000 0.024 0.000 1.085 73 F CB 0.685 39.661 39.000 -0.040 0.000 1.331 73 F HN 0.068 nan 8.300 nan 0.000 0.472 74 I N 6.606 127.097 120.570 -0.131 0.000 2.354 74 I HA 0.416 4.603 4.170 0.029 0.000 0.292 74 I C -0.446 175.639 176.117 -0.052 0.000 0.989 74 I CA -0.949 60.343 61.300 -0.013 0.000 1.188 74 I CB 1.270 39.220 38.000 -0.083 0.000 1.342 74 I HN 0.119 nan 8.210 nan 0.000 0.457 75 V N 5.257 125.245 119.914 0.124 0.000 2.513 75 V HA 0.655 4.792 4.120 0.029 0.000 0.299 75 V C 0.171 176.337 176.094 0.119 0.000 1.035 75 V CA -0.315 62.067 62.300 0.137 0.000 0.889 75 V CB 1.867 33.847 31.823 0.263 0.000 0.988 75 V HN 0.912 nan 8.190 nan 0.000 0.440 76 S N 3.594 119.376 115.700 0.138 0.000 2.806 76 S HA 0.785 5.272 4.470 0.029 0.000 0.306 76 S C -1.516 173.125 174.600 0.069 0.000 1.167 76 S CA -0.814 57.462 58.200 0.127 0.000 0.847 76 S CB 2.057 65.360 63.200 0.171 0.000 1.216 76 S HN 0.722 nan 8.310 nan 0.000 0.532 77 K N 1.025 121.388 120.400 -0.061 0.000 2.525 77 K HA 0.437 4.774 4.320 0.029 0.000 0.254 77 K C -1.752 174.702 176.600 -0.244 0.000 0.934 77 K CA -0.763 55.315 56.287 -0.348 0.000 0.802 77 K CB 1.921 34.140 32.500 -0.469 0.000 1.295 77 K HN 0.429 nan 8.250 nan 0.000 0.433 78 L N 3.420 124.328 121.223 -0.525 0.000 2.361 78 L HA 0.231 4.589 4.340 0.029 0.000 0.278 78 L C -0.251 176.716 176.870 0.162 0.000 1.113 78 L CA 0.014 54.750 54.840 -0.173 0.000 0.849 78 L CB 0.215 42.083 42.059 -0.319 0.000 1.155 78 L HN 0.651 nan 8.230 nan 0.000 0.452 79 W N 5.767 127.160 121.300 0.156 0.000 2.129 79 W HA 0.099 4.783 4.660 0.040 0.000 0.349 79 W C 0.789 177.377 176.519 0.116 0.000 1.279 79 W CA -0.890 56.533 57.345 0.130 0.000 1.306 79 W CB 1.345 30.861 29.460 0.092 0.000 1.140 79 W HN 0.650 nan 8.180 nan 0.000 0.613 80 C N 1.197 119.391 119.300 -1.844 0.000 2.419 80 C HA -0.188 4.290 4.460 0.029 0.000 0.281 80 C C 2.442 176.784 174.990 -1.079 0.000 1.336 80 C CA 1.795 59.751 59.018 -1.769 0.000 1.770 80 C CB -1.755 24.218 27.740 -2.945 0.000 1.929 80 C HN 0.721 nan 8.230 nan 0.000 0.509 81 T N -3.327 110.843 114.554 -0.640 0.000 3.194 81 T HA 0.035 4.403 4.350 0.029 0.000 0.251 81 T C 0.466 174.896 174.700 -0.451 0.000 1.132 81 T CA 0.625 62.511 62.100 -0.356 0.000 1.028 81 T CB -0.567 68.203 68.868 -0.163 0.000 0.976 81 T HN 0.633 nan 8.240 nan 0.000 0.535 82 Y N -0.607 119.715 120.300 0.037 0.000 2.706 82 Y HA 0.411 4.978 4.550 0.028 0.000 0.255 82 Y C 1.704 177.696 175.900 0.153 0.000 1.163 82 Y CA -1.283 56.882 58.100 0.109 0.000 1.174 82 Y CB -0.280 38.254 38.460 0.122 0.000 1.200 82 Y HN 0.409 nan 8.280 nan 0.000 0.544 83 H N -0.233 118.844 119.070 0.013 0.000 2.524 83 H HA -0.011 4.554 4.556 0.016 0.000 0.282 83 H C 0.228 175.582 175.328 0.043 0.000 1.016 83 H CA 0.071 56.128 56.048 0.015 0.000 1.270 83 H CB 0.460 30.197 29.762 -0.040 0.000 1.394 83 H HN 0.307 nan 8.280 nan 0.000 0.568 84 E N 1.348 121.644 120.200 0.160 0.000 2.467 84 E HA -0.093 4.275 4.350 0.029 0.000 0.264 84 E C 1.304 177.957 176.600 0.087 0.000 1.020 84 E CA 0.131 56.595 56.400 0.106 0.000 0.945 84 E CB 0.736 30.488 29.700 0.086 0.000 0.942 84 E HN 0.257 nan 8.360 nan 0.000 0.449 85 K N 1.890 122.327 120.400 0.062 0.000 2.063 85 K HA -0.149 4.188 4.320 0.029 0.000 0.208 85 K C 1.541 178.167 176.600 0.043 0.000 1.048 85 K CA 1.659 57.972 56.287 0.043 0.000 0.928 85 K CB -0.243 32.277 32.500 0.033 0.000 0.713 85 K HN 0.620 nan 8.250 nan 0.000 0.442 86 G N -0.011 108.820 108.800 0.052 0.000 2.985 86 G HA2 0.044 4.021 3.960 0.029 0.000 0.209 86 G HA3 0.044 4.021 3.960 0.029 0.000 0.209 86 G C 1.095 176.036 174.900 0.069 0.000 1.165 86 G CA -0.053 45.077 45.100 0.050 0.000 0.776 86 G HN 0.218 nan 8.290 nan 0.000 0.541 87 L N -0.400 120.883 121.223 0.100 0.000 2.672 87 L HA 0.162 4.519 4.340 0.029 0.000 0.236 87 L C 2.457 179.408 176.870 0.135 0.000 1.092 87 L CA -0.043 54.889 54.840 0.154 0.000 0.887 87 L CB 0.278 42.486 42.059 0.249 0.000 1.168 87 L HN -0.006 nan 8.230 nan 0.000 0.502 88 V N 0.753 120.726 119.914 0.099 0.000 2.295 88 V HA -0.302 3.835 4.120 0.029 0.000 0.246 88 V C 2.573 178.683 176.094 0.027 0.000 1.049 88 V CA 1.984 64.333 62.300 0.081 0.000 1.024 88 V CB -0.397 31.458 31.823 0.054 0.000 0.648 88 V HN 0.412 nan 8.190 nan 0.000 0.447 89 K N 0.120 120.519 120.400 -0.001 0.000 2.057 89 K HA -0.152 4.185 4.320 0.029 0.000 0.207 89 K C 2.153 178.712 176.600 -0.068 0.000 1.049 89 K CA 1.663 57.924 56.287 -0.044 0.000 0.931 89 K CB -0.599 31.878 32.500 -0.037 0.000 0.714 89 K HN 0.500 nan 8.250 nan 0.000 0.440 90 G N 0.272 109.048 108.800 -0.040 0.000 2.422 90 G HA2 -0.233 3.744 3.960 0.029 0.000 0.218 90 G HA3 -0.233 3.744 3.960 0.029 0.000 0.218 90 G C 1.532 176.350 174.900 -0.138 0.000 1.146 90 G CA 0.871 45.935 45.100 -0.060 0.000 0.769 90 G HN 0.436 nan 8.290 nan 0.000 0.547 91 A N -0.041 122.668 122.820 -0.185 0.000 1.902 91 A HA -0.115 4.223 4.320 0.029 0.000 0.217 91 A C 2.587 180.015 177.584 -0.259 0.000 1.181 91 A CA 1.795 53.593 52.037 -0.399 0.000 0.623 91 A CB -1.219 17.475 19.000 -0.510 0.000 0.818 91 A HN 0.501 nan 8.150 nan 0.000 0.443 92 C N -0.531 118.656 119.300 -0.189 0.000 2.429 92 C HA -0.132 4.345 4.460 0.029 0.000 0.277 92 C C 2.795 177.603 174.990 -0.304 0.000 1.262 92 C CA 1.628 60.411 59.018 -0.392 0.000 1.733 92 C CB -1.461 25.965 27.740 -0.523 0.000 2.010 92 C HN 0.690 nan 8.230 nan 0.000 0.483 93 Q N 0.201 119.875 119.800 -0.209 0.000 2.170 93 Q HA -0.204 4.153 4.340 0.029 0.000 0.203 93 Q C 2.184 178.105 176.000 -0.131 0.000 0.976 93 Q CA 1.763 57.473 55.803 -0.154 0.000 0.858 93 Q CB -0.169 28.504 28.738 -0.107 0.000 0.907 93 Q HN 0.577 nan 8.270 nan 0.000 0.433 94 K N 0.480 120.791 120.400 -0.148 0.000 2.057 94 K HA -0.103 4.234 4.320 0.029 0.000 0.207 94 K C 1.921 178.471 176.600 -0.084 0.000 1.049 94 K CA 1.837 58.054 56.287 -0.116 0.000 0.931 94 K CB -0.592 31.802 32.500 -0.176 0.000 0.714 94 K HN 0.012 nan 8.250 nan 0.000 0.440 95 T N 1.356 115.838 114.554 -0.119 0.000 2.708 95 T HA -0.080 4.287 4.350 0.029 0.000 0.266 95 T C 1.689 176.342 174.700 -0.079 0.000 1.037 95 T CA 1.594 63.661 62.100 -0.055 0.000 1.146 95 T CB -0.230 68.612 68.868 -0.044 0.000 0.865 95 T HN 0.137 nan 8.240 nan 0.000 0.435 96 L N 0.649 121.791 121.223 -0.135 0.000 2.012 96 L HA -0.131 4.227 4.340 0.029 0.000 0.210 96 L C 2.878 179.697 176.870 -0.085 0.000 1.073 96 L CA 1.125 55.889 54.840 -0.128 0.000 0.748 96 L CB -0.582 41.389 42.059 -0.148 0.000 0.891 96 L HN 0.232 nan 8.230 nan 0.000 0.431 97 S N -0.448 115.212 115.700 -0.067 0.000 2.368 97 S HA -0.186 4.301 4.470 0.029 0.000 0.225 97 S C 1.539 176.126 174.600 -0.022 0.000 1.030 97 S CA 1.416 59.592 58.200 -0.041 0.000 0.999 97 S CB -0.286 62.894 63.200 -0.032 0.000 0.844 97 S HN 0.437 nan 8.310 nan 0.000 0.459 98 D N 1.463 121.859 120.400 -0.006 0.000 2.117 98 D HA -0.005 4.652 4.640 0.029 0.000 0.198 98 D C 1.730 178.033 176.300 0.005 0.000 0.982 98 D CA 0.794 54.805 54.000 0.018 0.000 0.828 98 D CB -0.320 40.515 40.800 0.057 0.000 0.967 98 D HN 0.311 nan 8.370 nan 0.000 0.464 99 L N -0.087 121.127 121.223 -0.014 0.000 2.478 99 L HA 0.014 4.371 4.340 0.029 0.000 0.223 99 L C 0.497 177.340 176.870 -0.046 0.000 1.140 99 L CA 0.328 55.152 54.840 -0.027 0.000 0.842 99 L CB -0.265 41.768 42.059 -0.044 0.000 0.953 99 L HN -0.002 nan 8.230 nan 0.000 0.452 100 K N 0.277 120.649 120.400 -0.048 0.000 3.117 100 K HA -0.169 4.168 4.320 0.029 0.000 0.269 100 K C -0.493 176.061 176.600 -0.077 0.000 1.098 100 K CA 0.354 56.611 56.287 -0.051 0.000 0.785 100 K CB -1.784 30.695 32.500 -0.034 0.000 1.242 100 K HN 0.255 nan 8.250 nan 0.000 0.491 101 L N -0.179 120.978 121.223 -0.109 0.000 2.334 101 L HA 0.286 4.644 4.340 0.029 0.000 0.270 101 L C 1.201 177.989 176.870 -0.137 0.000 1.018 101 L CA -0.823 53.916 54.840 -0.168 0.000 0.811 101 L CB 1.063 42.974 42.059 -0.247 0.000 1.271 101 L HN 0.023 nan 8.230 nan 0.000 0.443 102 D N -0.294 120.022 120.400 -0.141 0.000 2.355 102 D HA 0.053 4.710 4.640 0.029 0.000 0.206 102 D C -0.547 175.766 176.300 0.022 0.000 1.010 102 D CA 0.993 54.971 54.000 -0.036 0.000 0.875 102 D CB 0.553 41.376 40.800 0.038 0.000 0.966 102 D HN 0.428 nan 8.370 nan 0.000 0.512 103 Y N -1.371 118.857 120.300 -0.119 0.000 2.609 103 Y HA 0.556 5.123 4.550 0.028 0.000 0.336 103 Y C -1.530 174.268 175.900 -0.169 0.000 1.129 103 Y CA -1.382 56.627 58.100 -0.152 0.000 1.040 103 Y CB 0.709 39.083 38.460 -0.144 0.000 1.310 103 Y HN -0.361 nan 8.280 nan 0.000 0.460 104 L N 2.732 123.897 121.223 -0.095 0.000 2.334 104 L HA 0.368 4.726 4.340 0.029 0.000 0.275 104 L C 0.426 177.258 176.870 -0.064 0.000 1.036 104 L CA -0.632 54.108 54.840 -0.167 0.000 0.807 104 L CB 1.378 43.339 42.059 -0.163 0.000 1.231 104 L HN 0.828 nan 8.230 nan 0.000 0.438 105 D N 1.385 121.618 120.400 -0.278 0.000 2.183 105 D HA -0.001 4.656 4.640 0.029 0.000 0.203 105 D C -0.025 176.011 176.300 -0.440 0.000 0.969 105 D CA 1.415 55.097 54.000 -0.529 0.000 0.842 105 D CB 0.597 40.537 40.800 -1.433 0.000 0.957 105 D HN 0.089 nan 8.370 nan 0.000 0.484 106 L N -0.268 120.803 121.223 -0.254 0.000 2.526 106 L HA 0.330 4.688 4.340 0.029 0.000 0.263 106 L C -2.090 174.840 176.870 0.100 0.000 0.943 106 L CA -0.899 53.932 54.840 -0.016 0.000 0.859 106 L CB 2.165 44.309 42.059 0.142 0.000 1.313 106 L HN -0.228 nan 8.230 nan 0.000 0.406 107 Y N 4.976 125.236 120.300 -0.066 0.000 2.361 107 Y HA 0.751 5.318 4.550 0.027 0.000 0.337 107 Y C -1.520 174.349 175.900 -0.051 0.000 0.965 107 Y CA -1.006 57.050 58.100 -0.072 0.000 1.091 107 Y CB 1.546 39.946 38.460 -0.100 0.000 1.182 107 Y HN 0.585 nan 8.280 nan 0.000 0.450 108 L N 6.569 127.611 121.223 -0.301 0.000 2.334 108 L HA 0.534 4.892 4.340 0.029 0.000 0.273 108 L C -0.381 176.264 176.870 -0.375 0.000 1.013 108 L CA -1.095 53.591 54.840 -0.256 0.000 0.816 108 L CB 2.016 43.961 42.059 -0.191 0.000 1.278 108 L HN 0.534 nan 8.230 nan 0.000 0.431 109 I N 1.794 122.241 120.570 -0.206 0.000 2.494 109 I HA -0.057 4.130 4.170 0.029 0.000 0.289 109 I C 1.315 177.435 176.117 0.005 0.000 1.106 109 I CA 0.207 61.441 61.300 -0.111 0.000 1.369 109 I CB 0.423 38.436 38.000 0.022 0.000 1.410 109 I HN 0.718 nan 8.210 nan 0.000 0.523 110 H N 5.884 124.904 119.070 -0.084 0.000 2.321 110 H HA -0.069 4.504 4.556 0.028 0.000 0.300 110 H C -0.270 174.889 175.328 -0.282 0.000 1.087 110 H CA 1.233 57.220 56.048 -0.102 0.000 1.319 110 H CB 0.430 30.248 29.762 0.095 0.000 1.379 110 H HN 0.533 nan 8.280 nan 0.000 0.501 111 W N -1.306 120.036 121.300 0.071 0.000 3.033 111 W HA 0.280 4.953 4.660 0.023 0.000 0.336 111 W C -1.922 174.563 176.519 -0.056 0.000 1.173 111 W CA -2.186 55.127 57.345 -0.054 0.000 1.185 111 W CB 1.351 30.604 29.460 -0.344 0.000 1.425 111 W HN -0.131 nan 8.180 nan 0.000 0.536 112 P HA 0.005 nan 4.420 nan 0.000 0.253 112 P C 0.253 177.403 177.300 -0.250 0.000 1.260 112 P CA 0.551 63.408 63.100 -0.405 0.000 0.800 112 P CB 0.005 31.078 31.700 -1.045 0.000 1.162 113 T N -2.314 112.029 114.554 -0.352 0.000 2.767 113 T HA 0.620 4.988 4.350 0.029 0.000 0.284 113 T C 0.560 174.723 174.700 -0.895 0.000 0.973 113 T CA -0.764 60.912 62.100 -0.707 0.000 0.996 113 T CB 1.780 70.109 68.868 -0.898 0.000 0.927 113 T HN -0.019 nan 8.240 nan 0.000 0.456 114 G N 2.504 110.980 108.800 -0.539 0.000 2.377 114 G HA2 0.580 4.558 3.960 0.029 0.000 0.299 114 G HA3 0.580 4.558 3.960 0.029 0.000 0.299 114 G C -1.034 173.825 174.900 -0.069 0.000 1.150 114 G CA -0.586 44.109 45.100 -0.673 0.000 0.847 114 G HN 0.565 nan 8.290 nan 0.000 0.501 115 F N -0.123 119.633 119.950 -0.323 0.000 2.575 115 F HA 0.504 5.044 4.527 0.021 0.000 0.330 115 F C 0.664 176.390 175.800 -0.123 0.000 1.056 115 F CA -2.160 55.740 58.000 -0.168 0.000 0.964 115 F CB 1.799 40.671 39.000 -0.214 0.000 1.258 115 F HN 0.395 nan 8.300 nan 0.000 0.484 116 K N 4.256 124.739 120.400 0.138 0.000 2.491 116 K HA 0.065 4.403 4.320 0.029 0.000 0.279 116 K C -2.457 174.164 176.600 0.035 0.000 1.026 116 K CA -0.975 55.347 56.287 0.058 0.000 1.070 116 K CB 0.153 32.675 32.500 0.036 0.000 0.887 116 K HN 0.209 nan 8.250 nan 0.000 0.481 117 P HA 0.179 nan 4.420 nan 0.000 0.269 117 P C -0.087 177.204 177.300 -0.014 0.000 1.215 117 P CA -0.034 63.038 63.100 -0.047 0.000 0.780 117 P CB 1.107 32.788 31.700 -0.031 0.000 0.898 118 G N 0.767 109.553 108.800 -0.024 0.000 2.356 118 G HA2 -0.014 3.963 3.960 0.029 0.000 0.288 118 G HA3 -0.014 3.963 3.960 0.029 0.000 0.288 118 G C 0.221 175.137 174.900 0.027 0.000 1.302 118 G CA -0.552 44.557 45.100 0.014 0.000 0.887 118 G HN 0.297 nan 8.290 nan 0.000 0.521 119 K N -0.003 120.409 120.400 0.020 0.000 2.103 119 K HA 0.031 4.369 4.320 0.029 0.000 0.204 119 K C 0.460 177.012 176.600 -0.080 0.000 1.052 119 K CA 0.802 57.084 56.287 -0.009 0.000 0.945 119 K CB -0.010 32.476 32.500 -0.023 0.000 0.722 119 K HN 0.392 nan 8.250 nan 0.000 0.443 120 E N 0.684 120.872 120.200 -0.020 0.000 2.316 120 E HA -0.019 4.349 4.350 0.029 0.000 0.275 120 E C 0.663 177.373 176.600 0.183 0.000 1.029 120 E CA 0.074 56.476 56.400 0.004 0.000 0.871 120 E CB 0.448 30.189 29.700 0.069 0.000 1.022 120 E HN 0.031 nan 8.360 nan 0.000 0.418 121 F N 0.828 120.884 119.950 0.177 0.000 2.325 121 F HA 0.003 4.546 4.527 0.026 0.000 0.299 121 F C 0.944 176.882 175.800 0.230 0.000 1.090 121 F CA 0.478 58.601 58.000 0.205 0.000 1.392 121 F CB -0.097 38.845 39.000 -0.097 0.000 1.053 121 F HN 0.280 nan 8.300 nan 0.000 0.521 122 F N 1.606 121.815 119.950 0.431 0.000 2.550 122 F HA 0.343 4.890 4.527 0.033 0.000 0.348 122 F C -2.347 173.468 175.800 0.025 0.000 1.219 122 F CA -2.806 55.313 58.000 0.199 0.000 1.203 122 F CB 0.312 39.383 39.000 0.119 0.000 1.436 122 F HN -0.280 nan 8.300 nan 0.000 0.541 123 P HA 0.178 nan 4.420 nan 0.000 0.271 123 P C -0.642 176.640 177.300 -0.030 0.000 1.220 123 P CA 0.236 63.362 63.100 0.043 0.000 0.768 123 P CB 1.477 33.198 31.700 0.035 0.000 0.848 124 L N 2.722 123.936 121.223 -0.015 0.000 2.333 124 L HA 0.398 4.756 4.340 0.029 0.000 0.269 124 L C 0.858 177.705 176.870 -0.038 0.000 1.010 124 L CA -1.098 53.715 54.840 -0.043 0.000 0.818 124 L CB 1.618 43.657 42.059 -0.033 0.000 1.306 124 L HN 0.358 nan 8.230 nan 0.000 0.430 125 D N -0.125 120.245 120.400 -0.050 0.000 2.433 125 D HA 0.025 4.682 4.640 0.029 0.000 0.255 125 D C 0.546 176.825 176.300 -0.035 0.000 1.226 125 D CA -0.393 53.583 54.000 -0.040 0.000 1.015 125 D CB 0.694 41.467 40.800 -0.046 0.000 1.091 125 D HN 0.337 nan 8.370 nan 0.000 0.527 126 E N -0.870 119.313 120.200 -0.029 0.000 2.409 126 E HA -0.091 4.276 4.350 0.029 0.000 0.198 126 E C 1.265 177.848 176.600 -0.029 0.000 1.024 126 E CA 0.762 57.147 56.400 -0.025 0.000 0.861 126 E CB -0.292 29.396 29.700 -0.020 0.000 0.788 126 E HN 0.555 nan 8.360 nan 0.000 0.521 127 S N -1.419 114.259 115.700 -0.035 0.000 2.557 127 S HA 0.310 4.798 4.470 0.029 0.000 0.223 127 S C 1.391 175.962 174.600 -0.048 0.000 0.969 127 S CA 0.468 58.645 58.200 -0.039 0.000 0.927 127 S CB 0.529 63.705 63.200 -0.039 0.000 0.806 127 S HN 0.212 nan 8.310 nan 0.000 0.489 128 G N 1.542 110.311 108.800 -0.052 0.000 2.175 128 G HA2 -0.218 3.760 3.960 0.029 0.000 0.244 128 G HA3 -0.218 3.760 3.960 0.029 0.000 0.244 128 G C -0.256 174.593 174.900 -0.084 0.000 0.982 128 G CA -0.169 44.893 45.100 -0.064 0.000 0.641 128 G HN 0.554 nan 8.290 nan 0.000 0.527 129 N N 0.203 118.852 118.700 -0.084 0.000 2.529 129 N HA 0.389 5.146 4.740 0.029 0.000 0.278 129 N C 0.450 175.887 175.510 -0.122 0.000 1.146 129 N CA -0.169 52.819 53.050 -0.105 0.000 0.980 129 N CB 2.265 40.697 38.487 -0.093 0.000 1.124 129 N HN 0.163 nan 8.380 nan 0.000 0.458 130 V N 1.996 121.809 119.914 -0.169 0.000 2.872 130 V HA -0.011 4.126 4.120 0.029 0.000 0.307 130 V C -0.067 175.912 176.094 -0.192 0.000 1.072 130 V CA -0.147 61.996 62.300 -0.262 0.000 1.148 130 V CB 0.934 32.444 31.823 -0.523 0.000 0.954 130 V HN 0.312 nan 8.190 nan 0.000 0.490 131 V N 9.283 129.091 119.914 -0.178 0.000 2.368 131 V HA 0.297 4.435 4.120 0.029 0.000 0.266 131 V C -2.094 173.976 176.094 -0.039 0.000 1.045 131 V CA -1.412 60.833 62.300 -0.091 0.000 0.899 131 V CB 0.963 32.754 31.823 -0.053 0.000 1.006 131 V HN 0.839 nan 8.190 nan 0.000 0.470 132 P HA 0.228 nan 4.420 nan 0.000 0.274 132 P C -0.335 176.995 177.300 0.049 0.000 1.246 132 P CA -0.160 62.960 63.100 0.033 0.000 0.795 132 P CB 0.622 32.161 31.700 -0.268 0.000 1.006 133 S N -0.553 115.212 115.700 0.108 0.000 2.593 133 S HA 0.364 4.851 4.470 0.029 0.000 0.297 133 S C 0.282 174.907 174.600 0.042 0.000 1.112 133 S CA -0.542 57.691 58.200 0.055 0.000 1.043 133 S CB 0.812 64.045 63.200 0.054 0.000 1.054 133 S HN 0.451 nan 8.310 nan 0.000 0.516 134 D N 0.179 120.593 120.400 0.023 0.000 2.352 134 D HA 0.059 4.717 4.640 0.029 0.000 0.236 134 D C 0.799 177.125 176.300 0.044 0.000 1.148 134 D CA -0.194 53.816 54.000 0.016 0.000 0.844 134 D CB -1.020 39.782 40.800 0.004 0.000 0.933 134 D HN 0.633 nan 8.370 nan 0.000 0.507 135 T N -0.958 113.639 114.554 0.072 0.000 2.926 135 T HA 0.274 4.641 4.350 0.029 0.000 0.307 135 T C 0.261 175.030 174.700 0.115 0.000 1.059 135 T CA -0.901 61.259 62.100 0.100 0.000 1.122 135 T CB 1.031 69.985 68.868 0.143 0.000 0.972 135 T HN 0.311 nan 8.240 nan 0.000 0.545 136 N N 1.838 120.601 118.700 0.105 0.000 2.381 136 N HA 0.335 5.093 4.740 0.029 0.000 0.294 136 N C 0.751 176.331 175.510 0.116 0.000 1.216 136 N CA -1.465 51.643 53.050 0.098 0.000 0.803 136 N CB 0.718 39.244 38.487 0.066 0.000 1.372 136 N HN 0.548 nan 8.380 nan 0.000 0.500 137 I N 0.260 120.891 120.570 0.102 0.000 2.208 137 I HA -0.266 3.922 4.170 0.029 0.000 0.245 137 I C 1.826 178.052 176.117 0.183 0.000 1.097 137 I CA 1.170 62.551 61.300 0.134 0.000 1.363 137 I CB -0.213 37.834 38.000 0.079 0.000 1.051 137 I HN 0.463 nan 8.210 nan 0.000 0.413 138 L N 0.018 121.328 121.223 0.145 0.000 2.046 138 L HA -0.231 4.126 4.340 0.029 0.000 0.208 138 L C 2.104 179.080 176.870 0.177 0.000 1.077 138 L CA 1.264 56.204 54.840 0.167 0.000 0.747 138 L CB -0.774 41.348 42.059 0.105 0.000 0.896 138 L HN 0.263 nan 8.230 nan 0.000 0.432 139 D N -0.591 119.882 120.400 0.121 0.000 2.178 139 D HA -0.122 4.536 4.640 0.029 0.000 0.202 139 D C 2.197 178.546 176.300 0.082 0.000 0.974 139 D CA 1.406 55.461 54.000 0.092 0.000 0.841 139 D CB -0.168 40.674 40.800 0.070 0.000 0.953 139 D HN 0.248 nan 8.370 nan 0.000 0.478 140 T N 0.199 114.806 114.554 0.088 0.000 2.746 140 T HA -0.163 4.205 4.350 0.029 0.000 0.267 140 T C 1.655 176.387 174.700 0.053 0.000 1.039 140 T CA 0.636 62.747 62.100 0.019 0.000 1.142 140 T CB -0.271 68.535 68.868 -0.103 0.000 0.866 140 T HN 0.368 nan 8.240 nan 0.000 0.444 141 W N 1.917 123.205 121.300 -0.019 0.000 2.358 141 W HA -0.150 4.521 4.660 0.018 0.000 0.303 141 W C 2.548 179.072 176.519 0.009 0.000 1.208 141 W CA 1.188 58.528 57.345 -0.008 0.000 1.274 141 W CB -0.381 29.087 29.460 0.012 0.000 1.138 141 W HN 0.304 nan 8.180 nan 0.000 0.515 142 A N 0.820 123.657 122.820 0.029 0.000 1.940 142 A HA -0.124 4.213 4.320 0.029 0.000 0.219 142 A C 2.117 179.628 177.584 -0.121 0.000 1.176 142 A CA 2.570 54.575 52.037 -0.053 0.000 0.631 142 A CB -1.250 17.764 19.000 0.023 0.000 0.814 142 A HN 0.305 nan 8.150 nan 0.000 0.446 143 A N -0.817 121.947 122.820 -0.093 0.000 1.933 143 A HA -0.108 4.229 4.320 0.029 0.000 0.218 143 A C 2.167 179.661 177.584 -0.150 0.000 1.175 143 A CA 1.862 53.846 52.037 -0.087 0.000 0.628 143 A CB -0.466 18.509 19.000 -0.041 0.000 0.814 143 A HN 0.444 nan 8.150 nan 0.000 0.444 144 M N -0.308 119.128 119.600 -0.275 0.000 2.117 144 M HA -0.150 4.347 4.480 0.029 0.000 0.262 144 M C 1.866 177.934 176.300 -0.386 0.000 1.065 144 M CA 1.510 56.586 55.300 -0.372 0.000 1.114 144 M CB -1.503 30.691 32.600 -0.677 0.000 1.361 144 M HN 0.536 nan 8.290 nan 0.000 0.408 145 E N 0.170 120.099 120.200 -0.451 0.000 2.118 145 E HA -0.190 4.178 4.350 0.029 0.000 0.195 145 E C 1.929 178.510 176.600 -0.031 0.000 0.992 145 E CA 0.966 57.268 56.400 -0.163 0.000 0.804 145 E CB -0.117 29.512 29.700 -0.118 0.000 0.741 145 E HN 0.573 nan 8.360 nan 0.000 0.458 146 E N 0.623 120.777 120.200 -0.075 0.000 2.110 146 E HA -0.184 4.183 4.350 0.029 0.000 0.193 146 E C 2.222 178.788 176.600 -0.057 0.000 0.988 146 E CA 0.730 57.105 56.400 -0.041 0.000 0.804 146 E CB -0.107 29.566 29.700 -0.045 0.000 0.745 146 E HN 0.324 nan 8.360 nan 0.000 0.458 147 L N 0.536 121.704 121.223 -0.091 0.000 2.083 147 L HA -0.170 4.187 4.340 0.029 0.000 0.209 147 L C 2.517 179.314 176.870 -0.123 0.000 1.083 147 L CA 0.643 55.418 54.840 -0.107 0.000 0.752 147 L CB -0.514 41.475 42.059 -0.118 0.000 0.899 147 L HN 0.016 nan 8.230 nan 0.000 0.433 148 V N -0.231 119.595 119.914 -0.147 0.000 2.295 148 V HA -0.292 3.845 4.120 0.029 0.000 0.246 148 V C 1.945 177.957 176.094 -0.137 0.000 1.049 148 V CA 1.946 64.119 62.300 -0.212 0.000 1.024 148 V CB -0.511 31.053 31.823 -0.431 0.000 0.648 148 V HN 0.441 nan 8.190 nan 0.000 0.447 149 D N -0.337 120.039 120.400 -0.040 0.000 2.350 149 D HA -0.097 4.561 4.640 0.029 0.000 0.216 149 D C 1.901 178.182 176.300 -0.031 0.000 0.968 149 D CA 0.766 54.767 54.000 0.002 0.000 0.894 149 D CB -0.011 40.826 40.800 0.061 0.000 0.909 149 D HN 0.595 nan 8.370 nan 0.000 0.520 150 E N -0.711 119.457 120.200 -0.053 0.000 2.481 150 E HA 0.227 4.594 4.350 0.029 0.000 0.198 150 E C 1.156 177.715 176.600 -0.069 0.000 1.027 150 E CA 0.172 56.539 56.400 -0.055 0.000 0.900 150 E CB 0.749 30.415 29.700 -0.056 0.000 0.993 150 E HN 0.184 nan 8.360 nan 0.000 0.482 151 G N 1.210 109.957 108.800 -0.089 0.000 2.159 151 G HA2 -0.249 3.728 3.960 0.029 0.000 0.256 151 G HA3 -0.249 3.728 3.960 0.029 0.000 0.256 151 G C 0.865 175.713 174.900 -0.087 0.000 0.977 151 G CA 0.147 45.187 45.100 -0.101 0.000 0.652 151 G HN 0.187 nan 8.290 nan 0.000 0.531 152 L N -0.124 121.042 121.223 -0.096 0.000 2.240 152 L HA 0.317 4.674 4.340 0.029 0.000 0.211 152 L C 1.621 178.432 176.870 -0.097 0.000 1.106 152 L CA 1.999 56.779 54.840 -0.101 0.000 0.793 152 L CB -1.052 40.916 42.059 -0.152 0.000 0.927 152 L HN 0.910 nan 8.230 nan 0.000 0.446 153 V N -4.571 115.273 119.914 -0.116 0.000 2.925 153 V HA 0.431 4.568 4.120 0.029 0.000 0.311 153 V C 0.645 176.661 176.094 -0.130 0.000 1.104 153 V CA -0.967 61.270 62.300 -0.105 0.000 0.954 153 V CB 2.418 34.165 31.823 -0.125 0.000 1.022 153 V HN -0.003 nan 8.190 nan 0.000 0.427 154 K N 1.986 122.318 120.400 -0.114 0.000 2.262 154 K HA 0.625 4.962 4.320 0.029 0.000 0.200 154 K C 0.574 177.083 176.600 -0.153 0.000 1.049 154 K CA 1.171 57.358 56.287 -0.167 0.000 0.979 154 K CB 0.817 33.213 32.500 -0.173 0.000 0.773 154 K HN 1.032 nan 8.250 nan 0.000 0.474 155 A N 1.343 124.100 122.820 -0.106 0.000 2.572 155 A HA 0.634 4.971 4.320 0.029 0.000 0.295 155 A C -1.078 176.492 177.584 -0.023 0.000 1.072 155 A CA -0.927 51.076 52.037 -0.057 0.000 0.691 155 A CB 1.124 20.146 19.000 0.036 0.000 1.291 155 A HN 0.219 nan 8.150 nan 0.000 0.404 156 I N -1.015 119.558 120.570 0.004 0.000 2.785 156 I HA 0.998 5.185 4.170 0.029 0.000 0.302 156 I C 0.168 176.424 176.117 0.231 0.000 1.069 156 I CA -0.805 60.517 61.300 0.037 0.000 1.045 156 I CB 2.281 40.151 38.000 -0.217 0.000 1.236 156 I HN 0.939 nan 8.210 nan 0.000 0.429 157 G N 3.807 112.742 108.800 0.226 0.000 2.706 157 G HA2 0.704 4.681 3.960 0.029 0.000 0.307 157 G HA3 0.704 4.681 3.960 0.029 0.000 0.307 157 G C -1.318 173.595 174.900 0.022 0.000 1.307 157 G CA -0.802 44.403 45.100 0.174 0.000 0.790 157 G HN 0.982 nan 8.290 nan 0.000 0.503 158 I N -2.792 117.635 120.570 -0.238 0.000 3.042 158 I HA 0.904 5.092 4.170 0.029 0.000 0.310 158 I C -0.863 175.054 176.117 -0.334 0.000 1.117 158 I CA -1.101 59.860 61.300 -0.565 0.000 1.003 158 I CB 2.274 39.434 38.000 -1.401 0.000 1.228 158 I HN 0.649 nan 8.210 nan 0.000 0.443 159 S N 2.106 117.668 115.700 -0.230 0.000 2.546 159 S HA 0.413 4.901 4.470 0.029 0.000 0.272 159 S C -0.366 174.243 174.600 0.016 0.000 1.140 159 S CA -0.497 57.655 58.200 -0.080 0.000 0.920 159 S CB 0.858 63.974 63.200 -0.140 0.000 1.083 159 S HN 0.937 nan 8.310 nan 0.000 0.476 160 N N 1.238 119.932 118.700 -0.010 0.000 2.741 160 N HA -0.150 4.607 4.740 0.029 0.000 0.250 160 N C -1.144 174.435 175.510 0.115 0.000 1.115 160 N CA 0.861 53.877 53.050 -0.057 0.000 0.724 160 N CB -1.429 36.640 38.487 -0.696 0.000 1.090 160 N HN 0.448 nan 8.380 nan 0.000 0.558 161 F N 1.910 121.807 119.950 -0.089 0.000 2.410 161 F HA 0.252 4.795 4.527 0.027 0.000 0.348 161 F C 1.445 177.243 175.800 -0.002 0.000 1.106 161 F CA -1.227 56.735 58.000 -0.064 0.000 1.163 161 F CB 0.632 39.590 39.000 -0.070 0.000 1.129 161 F HN 0.085 nan 8.300 nan 0.000 0.516 162 N N 2.050 120.807 118.700 0.096 0.000 2.379 162 N HA -0.000 4.757 4.740 0.029 0.000 0.260 162 N C 1.187 176.771 175.510 0.123 0.000 1.254 162 N CA -0.070 53.052 53.050 0.121 0.000 0.958 162 N CB -0.058 38.474 38.487 0.076 0.000 1.208 162 N HN 0.669 nan 8.380 nan 0.000 0.532 163 H N -0.590 118.493 119.070 0.022 0.000 2.428 163 H HA -0.050 4.525 4.556 0.032 0.000 0.296 163 H C 1.711 176.990 175.328 -0.081 0.000 1.062 163 H CA 1.065 57.088 56.048 -0.041 0.000 1.350 163 H CB -0.367 29.282 29.762 -0.188 0.000 1.403 163 H HN 0.597 nan 8.280 nan 0.000 0.533 164 L N 0.830 121.643 121.223 -0.684 0.000 1.990 164 L HA -0.258 4.099 4.340 0.029 0.000 0.213 164 L C 2.609 179.363 176.870 -0.193 0.000 1.072 164 L CA 1.850 56.404 54.840 -0.476 0.000 0.755 164 L CB -0.284 41.564 42.059 -0.351 0.000 0.889 164 L HN 0.259 nan 8.230 nan 0.000 0.432 165 Q N -0.967 118.768 119.800 -0.110 0.000 2.119 165 Q HA -0.162 4.196 4.340 0.029 0.000 0.201 165 Q C 2.208 178.295 176.000 0.145 0.000 0.972 165 Q CA 1.690 57.476 55.803 -0.027 0.000 0.847 165 Q CB -0.129 28.506 28.738 -0.172 0.000 0.903 165 Q HN 0.487 nan 8.270 nan 0.000 0.433 166 V N 1.287 121.308 119.914 0.177 0.000 2.287 166 V HA -0.301 3.837 4.120 0.029 0.000 0.248 166 V C 2.190 178.346 176.094 0.104 0.000 1.053 166 V CA 2.200 64.594 62.300 0.156 0.000 1.027 166 V CB -0.613 31.357 31.823 0.245 0.000 0.646 166 V HN 0.426 nan 8.190 nan 0.000 0.447 167 E N -0.495 119.767 120.200 0.104 0.000 2.085 167 E HA -0.260 4.107 4.350 0.029 0.000 0.194 167 E C 2.329 178.932 176.600 0.006 0.000 0.994 167 E CA 1.503 57.945 56.400 0.070 0.000 0.801 167 E CB -0.099 29.571 29.700 -0.050 0.000 0.743 167 E HN 0.368 nan 8.360 nan 0.000 0.453 168 M N 0.271 119.858 119.600 -0.021 0.000 2.108 168 M HA -0.180 4.317 4.480 0.029 0.000 0.261 168 M C 2.307 178.585 176.300 -0.037 0.000 1.066 168 M CA 1.373 56.658 55.300 -0.024 0.000 1.107 168 M CB -0.587 32.000 32.600 -0.021 0.000 1.356 168 M HN 0.277 nan 8.290 nan 0.000 0.406 169 I N -0.449 120.072 120.570 -0.082 0.000 2.406 169 I HA -0.250 3.938 4.170 0.029 0.000 0.249 169 I C 2.201 178.204 176.117 -0.191 0.000 1.122 169 I CA 0.541 61.711 61.300 -0.216 0.000 1.431 169 I CB -0.230 37.465 38.000 -0.508 0.000 1.087 169 I HN 0.202 nan 8.210 nan 0.000 0.424 170 L N 0.674 121.819 121.223 -0.130 0.000 2.127 170 L HA -0.205 4.152 4.340 0.029 0.000 0.211 170 L C 1.378 178.226 176.870 -0.036 0.000 1.089 170 L CA 1.129 55.922 54.840 -0.079 0.000 0.757 170 L CB -0.573 41.474 42.059 -0.021 0.000 0.899 170 L HN 0.338 nan 8.230 nan 0.000 0.434 171 N N -0.033 118.654 118.700 -0.022 0.000 2.314 171 N HA 0.003 4.760 4.740 0.029 0.000 0.200 171 N C 0.341 175.847 175.510 -0.007 0.000 1.135 171 N CA 0.189 53.235 53.050 -0.007 0.000 0.835 171 N CB 0.079 38.566 38.487 -0.001 0.000 0.989 171 N HN 0.243 nan 8.380 nan 0.000 0.478 172 K N 2.201 122.593 120.400 -0.014 0.000 2.451 172 K HA 0.084 4.421 4.320 0.029 0.000 0.280 172 K C -2.442 174.171 176.600 0.020 0.000 1.020 172 K CA -1.154 55.140 56.287 0.012 0.000 1.008 172 K CB 0.479 32.998 32.500 0.031 0.000 0.917 172 K HN -0.120 nan 8.250 nan 0.000 0.478 173 P HA 0.018 nan 4.420 nan 0.000 0.264 173 P C 0.039 177.352 177.300 0.022 0.000 1.193 173 P CA 0.658 63.769 63.100 0.017 0.000 0.763 173 P CB 0.761 32.471 31.700 0.016 0.000 0.810 174 G N 2.154 110.960 108.800 0.010 0.000 2.153 174 G HA2 -0.282 3.696 3.960 0.029 0.000 0.252 174 G HA3 -0.282 3.696 3.960 0.029 0.000 0.252 174 G C 0.031 174.934 174.900 0.005 0.000 0.994 174 G CA -0.306 44.795 45.100 0.002 0.000 0.698 174 G HN 0.599 nan 8.290 nan 0.000 0.521 175 L N 0.148 121.386 121.223 0.025 0.000 2.640 175 L HA 0.354 4.711 4.340 0.029 0.000 0.280 175 L C 1.488 178.350 176.870 -0.015 0.000 1.229 175 L CA 1.873 56.748 54.840 0.058 0.000 0.919 175 L CB 0.549 42.636 42.059 0.048 0.000 1.168 175 L HN 0.301 nan 8.230 nan 0.000 0.496 176 K N 3.410 123.771 120.400 -0.064 0.000 2.240 176 K HA 0.109 4.446 4.320 0.029 0.000 0.202 176 K C -0.637 175.652 176.600 -0.517 0.000 1.053 176 K CA 0.264 56.330 56.287 -0.368 0.000 0.973 176 K CB 0.302 32.469 32.500 -0.554 0.000 0.924 176 K HN 0.568 nan 8.250 nan 0.000 0.477 177 Y N 1.572 121.982 120.300 0.183 0.000 2.361 177 Y HA 0.347 4.913 4.550 0.027 0.000 0.337 177 Y C -0.624 175.488 175.900 0.353 0.000 0.965 177 Y CA -1.220 56.998 58.100 0.197 0.000 1.091 177 Y CB 1.549 40.082 38.460 0.122 0.000 1.182 177 Y HN -0.216 nan 8.280 nan 0.000 0.450 178 K N 4.084 124.685 120.400 0.335 0.000 2.319 178 K HA 0.228 4.565 4.320 0.029 0.000 0.265 178 K C -2.522 174.241 176.600 0.271 0.000 1.000 178 K CA -1.551 54.850 56.287 0.191 0.000 0.943 178 K CB 0.098 32.637 32.500 0.066 0.000 0.950 178 K HN 0.294 nan 8.250 nan 0.000 0.485 179 P HA -0.052 nan 4.420 nan 0.000 0.268 179 P C -0.466 176.859 177.300 0.043 0.000 1.204 179 P CA 0.235 63.350 63.100 0.025 0.000 0.768 179 P CB 0.969 32.441 31.700 -0.380 0.000 0.842 180 A N 3.158 126.037 122.820 0.098 0.000 1.975 180 A HA 0.154 4.492 4.320 0.029 0.000 0.215 180 A C 0.655 178.243 177.584 0.005 0.000 1.170 180 A CA 1.287 53.355 52.037 0.051 0.000 0.656 180 A CB 0.003 19.050 19.000 0.079 0.000 0.821 180 A HN 0.424 nan 8.150 nan 0.000 0.449 181 V N 0.158 120.069 119.914 -0.005 0.000 2.971 181 V HA 0.383 4.520 4.120 0.029 0.000 0.309 181 V C -1.521 174.528 176.094 -0.074 0.000 1.130 181 V CA -0.973 61.311 62.300 -0.026 0.000 0.964 181 V CB 2.057 33.888 31.823 0.013 0.000 1.029 181 V HN 0.393 nan 8.190 nan 0.000 0.427 182 N N 2.870 121.526 118.700 -0.072 0.000 2.442 182 N HA 0.312 5.069 4.740 0.029 0.000 0.274 182 N C -0.807 174.687 175.510 -0.026 0.000 1.002 182 N CA -0.373 52.628 53.050 -0.082 0.000 0.910 182 N CB 1.904 40.351 38.487 -0.067 0.000 1.244 182 N HN 0.801 nan 8.380 nan 0.000 0.492 183 Q N 4.716 124.514 119.800 -0.003 0.000 2.331 183 Q HA 0.498 4.855 4.340 0.029 0.000 0.257 183 Q C -0.614 175.457 176.000 0.118 0.000 0.957 183 Q CA -0.552 55.298 55.803 0.079 0.000 0.923 183 Q CB 0.519 29.323 28.738 0.110 0.000 1.212 183 Q HN 0.737 nan 8.270 nan 0.000 0.443 184 I N -0.304 120.270 120.570 0.006 0.000 2.969 184 I HA 0.549 4.737 4.170 0.029 0.000 0.307 184 I C -0.713 174.925 176.117 -0.799 0.000 1.149 184 I CA -1.246 59.912 61.300 -0.237 0.000 1.008 184 I CB 2.089 40.013 38.000 -0.126 0.000 1.232 184 I HN 0.535 nan 8.210 nan 0.000 0.435 185 E N 2.370 121.808 120.200 -1.270 0.000 2.384 185 E HA 0.311 4.678 4.350 0.029 0.000 0.266 185 E C -1.506 174.796 176.600 -0.498 0.000 1.012 185 E CA -0.156 55.581 56.400 -1.104 0.000 0.901 185 E CB 1.032 30.354 29.700 -0.631 0.000 0.967 185 E HN 0.732 nan 8.360 nan 0.000 0.435 186 C N 5.282 124.386 119.300 -0.327 0.000 3.046 186 C HA 0.569 5.046 4.460 0.029 0.000 0.388 186 C C -1.790 173.117 174.990 -0.138 0.000 1.041 186 C CA -0.367 58.471 59.018 -0.300 0.000 1.241 186 C CB 0.120 27.739 27.740 -0.201 0.000 1.638 186 C HN 1.066 nan 8.230 nan 0.000 0.539 187 H N 2.203 121.340 119.070 0.112 0.000 2.887 187 H HA 0.471 5.045 4.556 0.029 0.000 0.290 187 H C -3.004 172.490 175.328 0.277 0.000 1.429 187 H CA -1.206 54.962 56.048 0.200 0.000 1.137 187 H CB -0.039 29.808 29.762 0.142 0.000 1.824 187 H HN 0.074 nan 8.280 nan 0.000 0.520 188 P HA -0.098 nan 4.420 nan 0.000 0.225 188 P C 0.172 177.733 177.300 0.434 0.000 1.148 188 P CA 1.316 64.584 63.100 0.280 0.000 0.779 188 P CB -0.023 31.675 31.700 -0.004 0.000 0.780 189 Y N -1.933 118.743 120.300 0.627 0.000 2.466 189 Y HA 0.380 4.947 4.550 0.028 0.000 0.272 189 Y C 0.941 177.061 175.900 0.368 0.000 1.169 189 Y CA -0.629 57.788 58.100 0.529 0.000 1.285 189 Y CB -0.069 38.756 38.460 0.608 0.000 1.078 189 Y HN -0.151 nan 8.280 nan 0.000 0.523 190 L N 0.312 121.638 121.223 0.171 0.000 2.490 190 L HA 0.273 4.631 4.340 0.029 0.000 0.261 190 L C 0.779 177.565 176.870 -0.140 0.000 1.232 190 L CA 0.109 54.897 54.840 -0.087 0.000 0.892 190 L CB 0.275 42.146 42.059 -0.313 0.000 1.085 190 L HN 0.068 nan 8.230 nan 0.000 0.491 191 T N -2.008 112.550 114.554 0.006 0.000 3.035 191 T HA 0.055 4.422 4.350 0.029 0.000 0.259 191 T C 0.639 175.314 174.700 -0.043 0.000 1.078 191 T CA 0.680 62.791 62.100 0.019 0.000 1.132 191 T CB -0.075 68.858 68.868 0.109 0.000 0.900 191 T HN 0.538 nan 8.240 nan 0.000 0.480 192 Q N 0.296 120.073 119.800 -0.039 0.000 2.502 192 Q HA -0.199 4.158 4.340 0.029 0.000 0.273 192 Q C 0.749 176.726 176.000 -0.038 0.000 1.127 192 Q CA 0.928 56.701 55.803 -0.049 0.000 0.952 192 Q CB -1.884 26.804 28.738 -0.083 0.000 1.333 192 Q HN 0.762 nan 8.270 nan 0.000 0.494 193 E N 0.842 121.028 120.200 -0.024 0.000 2.097 193 E HA -0.218 4.150 4.350 0.029 0.000 0.196 193 E C 1.794 178.381 176.600 -0.021 0.000 1.000 193 E CA 1.583 57.969 56.400 -0.023 0.000 0.804 193 E CB -0.008 29.688 29.700 -0.008 0.000 0.740 193 E HN 0.430 nan 8.360 nan 0.000 0.454 194 K N 0.755 121.141 120.400 -0.024 0.000 2.001 194 K HA -0.164 4.174 4.320 0.029 0.000 0.208 194 K C 2.233 178.829 176.600 -0.007 0.000 1.048 194 K CA 0.832 57.096 56.287 -0.038 0.000 0.932 194 K CB -0.111 32.341 32.500 -0.080 0.000 0.715 194 K HN -0.002 nan 8.250 nan 0.000 0.437 195 L N 1.289 122.515 121.223 0.005 0.000 2.093 195 L HA -0.034 4.324 4.340 0.029 0.000 0.208 195 L C 1.890 178.806 176.870 0.077 0.000 1.085 195 L CA 1.430 56.313 54.840 0.072 0.000 0.755 195 L CB -0.236 41.865 42.059 0.070 0.000 0.904 195 L HN 0.267 nan 8.230 nan 0.000 0.435 196 I N -0.851 119.726 120.570 0.013 0.000 2.226 196 I HA -0.283 3.904 4.170 0.029 0.000 0.245 196 I C 2.551 178.659 176.117 -0.014 0.000 1.100 196 I CA 1.275 62.563 61.300 -0.019 0.000 1.374 196 I CB -0.443 37.522 38.000 -0.059 0.000 1.057 196 I HN 0.431 nan 8.210 nan 0.000 0.413 197 Q N 0.477 120.277 119.800 0.001 0.000 2.084 197 Q HA -0.266 4.091 4.340 0.029 0.000 0.202 197 Q C 2.214 178.231 176.000 0.028 0.000 0.978 197 Q CA 1.918 57.722 55.803 0.001 0.000 0.844 197 Q CB -0.411 28.331 28.738 0.008 0.000 0.898 197 Q HN 0.542 nan 8.270 nan 0.000 0.426 198 Y N 0.625 120.902 120.300 -0.039 0.000 2.097 198 Y HA -0.269 4.297 4.550 0.027 0.000 0.282 198 Y C 2.549 178.438 175.900 -0.018 0.000 1.152 198 Y CA 1.808 59.894 58.100 -0.023 0.000 1.136 198 Y CB -0.808 37.646 38.460 -0.010 0.000 0.975 198 Y HN 0.224 nan 8.280 nan 0.000 0.498 199 C N 0.625 119.833 119.300 -0.153 0.000 2.413 199 C HA -0.240 4.238 4.460 0.029 0.000 0.276 199 C C 2.649 177.504 174.990 -0.225 0.000 1.236 199 C CA 1.563 60.436 59.018 -0.241 0.000 1.735 199 C CB -1.275 26.414 27.740 -0.085 0.000 2.031 199 C HN 0.640 nan 8.230 nan 0.000 0.474 200 Q N 0.912 120.626 119.800 -0.143 0.000 2.124 200 Q HA -0.166 4.192 4.340 0.029 0.000 0.202 200 Q C 2.375 178.297 176.000 -0.131 0.000 0.977 200 Q CA 1.932 57.664 55.803 -0.117 0.000 0.850 200 Q CB -0.304 28.384 28.738 -0.083 0.000 0.901 200 Q HN 0.865 nan 8.270 nan 0.000 0.429 201 S N 0.238 115.847 115.700 -0.152 0.000 2.469 201 S HA -0.060 4.428 4.470 0.029 0.000 0.238 201 S C 1.504 176.005 174.600 -0.165 0.000 0.998 201 S CA 0.729 58.850 58.200 -0.131 0.000 0.957 201 S CB 0.110 63.250 63.200 -0.099 0.000 0.764 201 S HN 0.115 nan 8.310 nan 0.000 0.514 202 K N 0.571 120.820 120.400 -0.253 0.000 2.358 202 K HA 0.302 4.640 4.320 0.029 0.000 0.197 202 K C 1.245 177.753 176.600 -0.153 0.000 1.025 202 K CA 0.546 56.694 56.287 -0.232 0.000 1.104 202 K CB 0.083 32.358 32.500 -0.374 0.000 0.855 202 K HN 0.562 nan 8.250 nan 0.000 0.531 203 G N 1.958 110.681 108.800 -0.129 0.000 2.136 203 G HA2 -0.243 3.734 3.960 0.029 0.000 0.242 203 G HA3 -0.243 3.734 3.960 0.029 0.000 0.242 203 G C 0.049 174.897 174.900 -0.086 0.000 0.989 203 G CA -0.138 44.909 45.100 -0.088 0.000 0.682 203 G HN 0.284 nan 8.290 nan 0.000 0.522 204 I N 1.165 121.665 120.570 -0.117 0.000 2.304 204 I HA 0.364 4.551 4.170 0.029 0.000 0.291 204 I C 0.781 176.846 176.117 -0.088 0.000 1.018 204 I CA -1.016 60.222 61.300 -0.104 0.000 1.260 204 I CB 1.605 39.525 38.000 -0.134 0.000 1.390 204 I HN -0.125 nan 8.210 nan 0.000 0.475 205 V N 7.626 127.501 119.914 -0.066 0.000 2.614 205 V HA 0.143 4.280 4.120 0.029 0.000 0.291 205 V C 0.309 176.371 176.094 -0.054 0.000 1.049 205 V CA -0.394 61.869 62.300 -0.061 0.000 1.038 205 V CB 1.605 33.392 31.823 -0.059 0.000 0.980 205 V HN 0.376 nan 8.190 nan 0.000 0.481 206 V N 4.417 124.298 119.914 -0.055 0.000 2.427 206 V HA 0.357 4.495 4.120 0.029 0.000 0.286 206 V C 0.366 176.442 176.094 -0.029 0.000 1.034 206 V CA -0.318 61.956 62.300 -0.045 0.000 0.893 206 V CB 1.827 33.616 31.823 -0.057 0.000 0.982 206 V HN 0.965 nan 8.190 nan 0.000 0.452 207 T N 4.390 118.947 114.554 0.005 0.000 2.795 207 T HA 0.601 4.968 4.350 0.029 0.000 0.282 207 T C 0.142 174.868 174.700 0.045 0.000 0.980 207 T CA -0.231 61.898 62.100 0.048 0.000 1.012 207 T CB 1.421 70.357 68.868 0.114 0.000 0.936 207 T HN 0.875 nan 8.240 nan 0.000 0.457 208 A N 3.846 126.686 122.820 0.033 0.000 2.269 208 A HA 0.616 4.953 4.320 0.029 0.000 0.302 208 A C -0.371 177.301 177.584 0.147 0.000 1.266 208 A CA -0.672 51.374 52.037 0.014 0.000 0.894 208 A CB -0.292 18.696 19.000 -0.021 0.000 1.147 208 A HN 0.826 nan 8.150 nan 0.000 0.537 209 Y N 0.815 121.177 120.300 0.104 0.000 2.519 209 Y HA 0.577 5.144 4.550 0.028 0.000 0.324 209 Y C 0.585 176.611 175.900 0.211 0.000 1.214 209 Y CA -1.313 56.881 58.100 0.157 0.000 1.260 209 Y CB 0.455 39.018 38.460 0.172 0.000 1.311 209 Y HN 0.754 nan 8.280 nan 0.000 0.505 210 S N 1.250 117.307 115.700 0.595 0.000 3.559 210 S HA -0.132 4.356 4.470 0.029 0.000 0.369 210 S C -1.771 173.040 174.600 0.350 0.000 0.987 210 S CA 0.663 59.140 58.200 0.461 0.000 1.187 210 S CB -1.342 62.198 63.200 0.567 0.000 0.914 210 S HN 0.854 nan 8.310 nan 0.000 0.480 211 P HA -0.005 nan 4.420 nan 0.000 0.226 211 P C 0.918 178.326 177.300 0.181 0.000 1.153 211 P CA 0.750 63.991 63.100 0.236 0.000 0.777 211 P CB -0.013 31.789 31.700 0.171 0.000 0.794 212 L N -1.674 119.623 121.223 0.125 0.000 2.628 212 L HA 0.369 4.726 4.340 0.029 0.000 0.229 212 L C 1.422 178.301 176.870 0.015 0.000 1.137 212 L CA 0.473 55.349 54.840 0.059 0.000 0.909 212 L CB -0.834 41.256 42.059 0.052 0.000 1.137 212 L HN 0.053 nan 8.230 nan 0.000 0.470 213 G N -0.055 108.741 108.800 -0.007 0.000 2.136 213 G HA2 -0.339 3.638 3.960 0.029 0.000 0.242 213 G HA3 -0.339 3.638 3.960 0.029 0.000 0.242 213 G C 0.514 175.455 174.900 0.068 0.000 0.989 213 G CA 0.358 45.432 45.100 -0.043 0.000 0.682 213 G HN 0.330 nan 8.290 nan 0.000 0.522 214 S N -0.361 115.380 115.700 0.068 0.000 3.524 214 S HA -0.151 4.337 4.470 0.029 0.000 0.377 214 S C 0.105 174.667 174.600 -0.064 0.000 0.949 214 S CA 1.116 59.321 58.200 0.008 0.000 1.264 214 S CB -0.286 62.964 63.200 0.083 0.000 0.918 214 S HN 0.663 nan 8.310 nan 0.000 0.517 215 P HA -0.084 nan 4.420 nan 0.000 0.222 215 P C 0.836 178.059 177.300 -0.129 0.000 1.147 215 P CA 1.457 64.528 63.100 -0.049 0.000 0.790 215 P CB -0.136 31.548 31.700 -0.027 0.000 0.780 216 D N -0.347 119.927 120.400 -0.210 0.000 2.339 216 D HA -0.047 4.610 4.640 0.029 0.000 0.217 216 D C 0.810 176.838 176.300 -0.453 0.000 1.050 216 D CA -0.209 53.618 54.000 -0.288 0.000 0.856 216 D CB -0.649 39.977 40.800 -0.290 0.000 0.922 216 D HN 0.249 nan 8.370 nan 0.000 0.518 217 R N 0.908 121.082 120.500 -0.543 0.000 2.679 217 R HA 0.122 4.480 4.340 0.029 0.000 0.268 217 R C -1.736 174.114 176.300 -0.751 0.000 1.044 217 R CA -0.827 54.752 56.100 -0.869 0.000 1.105 217 R CB -0.284 29.344 30.300 -1.120 0.000 0.989 217 R HN -0.152 nan 8.270 nan 0.000 0.447 218 P HA -0.082 nan 4.420 nan 0.000 0.226 218 P C 0.193 177.479 177.300 -0.022 0.000 1.153 218 P CA 0.949 63.919 63.100 -0.217 0.000 0.777 218 P CB -0.111 31.591 31.700 0.002 0.000 0.794 219 W N -1.273 120.077 121.300 0.082 0.000 3.239 219 W HA 0.688 5.366 4.660 0.030 0.000 0.368 219 W C 0.084 176.659 176.519 0.094 0.000 1.154 219 W CA -0.912 56.482 57.345 0.082 0.000 1.860 219 W CB -1.136 28.378 29.460 0.091 0.000 1.094 219 W HN -0.163 nan 8.180 nan 0.000 0.643 220 A N 2.461 125.265 122.820 -0.027 0.000 2.520 220 A HA 0.300 4.637 4.320 0.029 0.000 0.235 220 A C 0.415 178.077 177.584 0.129 0.000 1.065 220 A CA 0.212 52.287 52.037 0.063 0.000 0.764 220 A CB 0.303 19.291 19.000 -0.021 0.000 1.002 220 A HN 0.283 nan 8.150 nan 0.000 0.502 221 K N 2.535 123.034 120.400 0.165 0.000 2.318 221 K HA 0.365 4.703 4.320 0.029 0.000 0.249 221 K C -2.043 174.611 176.600 0.090 0.000 0.942 221 K CA -1.846 54.517 56.287 0.126 0.000 0.808 221 K CB 1.956 34.544 32.500 0.147 0.000 1.189 221 K HN 0.391 nan 8.250 nan 0.000 0.428 222 P HA -0.214 nan 4.420 nan 0.000 0.218 222 P C 0.794 178.106 177.300 0.019 0.000 1.148 222 P CA 1.425 64.543 63.100 0.031 0.000 0.822 222 P CB 0.343 32.055 31.700 0.020 0.000 0.784 223 E N -0.278 119.937 120.200 0.024 0.000 2.435 223 E HA -0.044 4.323 4.350 0.029 0.000 0.195 223 E C 0.010 176.591 176.600 -0.031 0.000 1.029 223 E CA 0.284 56.681 56.400 -0.004 0.000 0.865 223 E CB -0.815 28.889 29.700 0.006 0.000 0.833 223 E HN 0.181 nan 8.360 nan 0.000 0.510 224 D N 4.047 124.454 120.400 0.012 0.000 2.449 224 D HA 0.086 4.743 4.640 0.029 0.000 0.236 224 D C -1.936 174.208 176.300 -0.260 0.000 1.149 224 D CA -1.019 52.964 54.000 -0.028 0.000 0.878 224 D CB 0.291 41.253 40.800 0.269 0.000 1.198 224 D HN 0.122 nan 8.370 nan 0.000 0.446 225 P HA 0.040 nan 4.420 nan 0.000 0.269 225 P C -0.665 176.453 177.300 -0.303 0.000 1.215 225 P CA -0.306 62.421 63.100 -0.622 0.000 0.780 225 P CB 0.708 31.700 31.700 -1.179 0.000 0.898 226 S N 1.906 117.583 115.700 -0.039 0.000 2.733 226 S HA 0.273 4.761 4.470 0.029 0.000 0.307 226 S C 1.150 175.803 174.600 0.088 0.000 1.127 226 S CA -0.749 57.483 58.200 0.054 0.000 1.097 226 S CB -0.140 63.064 63.200 0.006 0.000 1.003 226 S HN 0.295 nan 8.310 nan 0.000 0.477 227 L N 4.401 125.636 121.223 0.020 0.000 2.012 227 L HA -0.112 4.246 4.340 0.029 0.000 0.210 227 L C 2.119 178.943 176.870 -0.076 0.000 1.073 227 L CA 1.521 56.259 54.840 -0.170 0.000 0.748 227 L CB -0.386 41.507 42.059 -0.276 0.000 0.891 227 L HN 0.660 nan 8.230 nan 0.000 0.431 228 L N -0.710 120.493 121.223 -0.035 0.000 2.191 228 L HA -0.178 4.180 4.340 0.029 0.000 0.212 228 L C 1.884 178.742 176.870 -0.020 0.000 1.103 228 L CA 1.100 55.926 54.840 -0.022 0.000 0.769 228 L CB -0.268 41.786 42.059 -0.009 0.000 0.908 228 L HN 0.305 nan 8.230 nan 0.000 0.438 229 E N -1.272 118.917 120.200 -0.018 0.000 2.481 229 E HA -0.014 4.353 4.350 0.029 0.000 0.198 229 E C 0.082 176.665 176.600 -0.028 0.000 1.027 229 E CA -0.281 56.107 56.400 -0.021 0.000 0.900 229 E CB 0.284 29.973 29.700 -0.019 0.000 0.993 229 E HN 0.214 nan 8.360 nan 0.000 0.482 230 D N 1.448 121.830 120.400 -0.030 0.000 2.371 230 D HA 0.010 4.668 4.640 0.029 0.000 0.256 230 D C -1.742 174.518 176.300 -0.067 0.000 1.193 230 D CA -2.096 51.874 54.000 -0.049 0.000 0.881 230 D CB 1.441 42.214 40.800 -0.045 0.000 1.143 230 D HN -0.145 nan 8.370 nan 0.000 0.473 231 P HA -0.097 nan 4.420 nan 0.000 0.218 231 P C 1.102 178.370 177.300 -0.053 0.000 1.148 231 P CA 1.220 64.286 63.100 -0.057 0.000 0.822 231 P CB 0.283 31.948 31.700 -0.058 0.000 0.784 232 R N -0.995 119.448 120.500 -0.096 0.000 2.090 232 R HA 0.021 4.378 4.340 0.029 0.000 0.228 232 R C 2.262 178.580 176.300 0.029 0.000 1.110 232 R CA 1.066 57.131 56.100 -0.059 0.000 0.973 232 R CB -0.701 29.465 30.300 -0.223 0.000 0.869 232 R HN 0.259 nan 8.270 nan 0.000 0.440 233 I N 0.871 121.438 120.570 -0.005 0.000 2.333 233 I HA -0.185 4.003 4.170 0.029 0.000 0.246 233 I C 1.914 178.042 176.117 0.019 0.000 1.106 233 I CA 1.130 62.453 61.300 0.038 0.000 1.411 233 I CB -0.216 37.781 38.000 -0.004 0.000 1.082 233 I HN 0.067 nan 8.210 nan 0.000 0.420 234 K N 1.357 121.754 120.400 -0.004 0.000 2.103 234 K HA -0.169 4.169 4.320 0.029 0.000 0.207 234 K C 2.277 178.881 176.600 0.007 0.000 1.048 234 K CA 1.609 57.894 56.287 -0.004 0.000 0.930 234 K CB -0.294 32.198 32.500 -0.015 0.000 0.716 234 K HN 0.321 nan 8.250 nan 0.000 0.444 235 A N 1.420 124.248 122.820 0.013 0.000 1.898 235 A HA -0.132 4.205 4.320 0.029 0.000 0.216 235 A C 2.118 179.723 177.584 0.035 0.000 1.181 235 A CA 1.216 53.263 52.037 0.017 0.000 0.620 235 A CB -0.530 18.481 19.000 0.019 0.000 0.819 235 A HN 0.172 nan 8.150 nan 0.000 0.442 236 I N -0.228 120.382 120.570 0.067 0.000 2.226 236 I HA -0.286 3.901 4.170 0.029 0.000 0.245 236 I C 2.982 179.194 176.117 0.158 0.000 1.100 236 I CA 1.015 62.389 61.300 0.123 0.000 1.374 236 I CB -0.361 37.714 38.000 0.124 0.000 1.057 236 I HN 0.363 nan 8.210 nan 0.000 0.413 237 A N 0.862 123.730 122.820 0.079 0.000 1.883 237 A HA -0.214 4.124 4.320 0.029 0.000 0.217 237 A C 2.567 180.158 177.584 0.012 0.000 1.186 237 A CA 2.029 54.087 52.037 0.036 0.000 0.624 237 A CB -0.954 18.046 19.000 -0.001 0.000 0.822 237 A HN 0.435 nan 8.150 nan 0.000 0.444 238 A N -0.278 122.542 122.820 0.000 0.000 1.908 238 A HA -0.214 4.123 4.320 0.029 0.000 0.218 238 A C 2.140 179.700 177.584 -0.040 0.000 1.181 238 A CA 2.153 54.177 52.037 -0.022 0.000 0.627 238 A CB -0.494 18.495 19.000 -0.020 0.000 0.818 238 A HN 0.591 nan 8.150 nan 0.000 0.445 239 K N -1.244 119.128 120.400 -0.046 0.000 2.097 239 K HA -0.186 4.152 4.320 0.029 0.000 0.206 239 K C 1.437 177.901 176.600 -0.227 0.000 1.049 239 K CA 1.520 57.726 56.287 -0.135 0.000 0.933 239 K CB -0.238 32.160 32.500 -0.171 0.000 0.717 239 K HN 0.664 nan 8.250 nan 0.000 0.442 240 H N 0.320 119.347 119.070 -0.072 0.000 2.539 240 H HA 0.099 4.672 4.556 0.029 0.000 0.269 240 H C -0.275 174.935 175.328 -0.196 0.000 0.980 240 H CA 0.535 56.510 56.048 -0.123 0.000 1.152 240 H CB -0.020 29.642 29.762 -0.167 0.000 1.407 240 H HN 0.352 nan 8.280 nan 0.000 0.564 241 N N 1.445 120.103 118.700 -0.070 0.000 2.727 241 N HA -0.162 4.595 4.740 0.029 0.000 0.249 241 N C -0.682 174.735 175.510 -0.155 0.000 1.048 241 N CA 0.512 53.508 53.050 -0.090 0.000 0.714 241 N CB -0.233 38.211 38.487 -0.071 0.000 0.959 241 N HN 0.215 nan 8.380 nan 0.000 0.544 242 K N -0.387 119.897 120.400 -0.193 0.000 2.395 242 K HA 0.531 4.868 4.320 0.029 0.000 0.245 242 K C 0.569 177.090 176.600 -0.132 0.000 1.017 242 K CA -0.560 55.568 56.287 -0.264 0.000 0.852 242 K CB 0.959 33.091 32.500 -0.613 0.000 1.311 242 K HN 0.164 nan 8.250 nan 0.000 0.452 243 T N -2.749 111.750 114.554 -0.091 0.000 2.849 243 T HA 0.023 4.390 4.350 0.029 0.000 0.284 243 T C 1.398 176.087 174.700 -0.020 0.000 1.004 243 T CA 0.093 62.170 62.100 -0.038 0.000 1.021 243 T CB 0.992 69.854 68.868 -0.010 0.000 1.013 243 T HN 0.570 nan 8.240 nan 0.000 0.527 244 T N 0.413 114.963 114.554 -0.006 0.000 2.746 244 T HA -0.112 4.256 4.350 0.029 0.000 0.267 244 T C 2.223 176.935 174.700 0.021 0.000 1.039 244 T CA 1.791 63.893 62.100 0.003 0.000 1.142 244 T CB -1.117 67.748 68.868 -0.005 0.000 0.866 244 T HN 0.809 nan 8.240 nan 0.000 0.444 245 A N 0.770 123.605 122.820 0.026 0.000 1.908 245 A HA -0.140 4.197 4.320 0.029 0.000 0.218 245 A C 2.316 179.941 177.584 0.069 0.000 1.181 245 A CA 1.957 54.021 52.037 0.046 0.000 0.627 245 A CB -0.813 18.216 19.000 0.047 0.000 0.818 245 A HN 0.716 nan 8.150 nan 0.000 0.445 246 Q N -0.626 119.217 119.800 0.072 0.000 2.124 246 Q HA -0.110 4.247 4.340 0.029 0.000 0.202 246 Q C 2.122 178.255 176.000 0.223 0.000 0.977 246 Q CA 1.576 57.458 55.803 0.133 0.000 0.850 246 Q CB -0.336 28.462 28.738 0.100 0.000 0.901 246 Q HN 0.501 nan 8.270 nan 0.000 0.429 247 V N 1.008 121.018 119.914 0.161 0.000 2.343 247 V HA -0.257 3.881 4.120 0.029 0.000 0.247 247 V C 2.111 178.281 176.094 0.127 0.000 1.051 247 V CA 1.536 63.936 62.300 0.166 0.000 1.036 247 V CB -0.439 31.431 31.823 0.079 0.000 0.654 247 V HN 0.366 nan 8.190 nan 0.000 0.451 248 L N -0.892 120.390 121.223 0.098 0.000 2.191 248 L HA -0.144 4.213 4.340 0.029 0.000 0.212 248 L C 2.211 179.173 176.870 0.153 0.000 1.103 248 L CA 1.414 56.330 54.840 0.127 0.000 0.769 248 L CB -0.382 41.727 42.059 0.084 0.000 0.908 248 L HN 0.303 nan 8.230 nan 0.000 0.438 249 I N -0.931 119.695 120.570 0.093 0.000 2.400 249 I HA -0.177 4.011 4.170 0.029 0.000 0.248 249 I C 2.687 178.776 176.117 -0.048 0.000 1.109 249 I CA 0.498 61.816 61.300 0.029 0.000 1.425 249 I CB -0.097 37.907 38.000 0.007 0.000 1.094 249 I HN 0.121 nan 8.210 nan 0.000 0.425 250 R N 1.100 121.562 120.500 -0.063 0.000 2.115 250 R HA -0.202 4.156 4.340 0.029 0.000 0.230 250 R C 2.156 178.400 176.300 -0.092 0.000 1.111 250 R CA 1.434 57.403 56.100 -0.219 0.000 0.976 250 R CB -0.814 29.243 30.300 -0.405 0.000 0.870 250 R HN 0.253 nan 8.270 nan 0.000 0.445 251 F N 2.447 122.321 119.950 -0.126 0.000 2.043 251 F HA -0.111 4.434 4.527 0.029 0.000 0.297 251 F C -1.013 174.730 175.800 -0.094 0.000 1.121 251 F CA 1.432 59.376 58.000 -0.094 0.000 1.199 251 F CB -1.207 37.766 39.000 -0.044 0.000 0.968 251 F HN 0.094 nan 8.300 nan 0.000 0.478 252 P HA -0.188 nan 4.420 nan 0.000 0.218 252 P C 2.004 179.153 177.300 -0.252 0.000 1.149 252 P CA 1.991 64.869 63.100 -0.370 0.000 0.817 252 P CB -0.378 31.197 31.700 -0.208 0.000 0.785 253 M N -0.440 119.038 119.600 -0.203 0.000 2.108 253 M HA -0.189 4.308 4.480 0.029 0.000 0.261 253 M C 2.235 178.422 176.300 -0.189 0.000 1.066 253 M CA 1.896 57.075 55.300 -0.202 0.000 1.107 253 M CB -0.924 31.511 32.600 -0.276 0.000 1.356 253 M HN -0.025 nan 8.290 nan 0.000 0.406 254 Q N -0.300 119.385 119.800 -0.192 0.000 2.482 254 Q HA -0.020 4.337 4.340 0.029 0.000 0.209 254 Q C 1.191 177.102 176.000 -0.149 0.000 0.961 254 Q CA 0.466 56.177 55.803 -0.153 0.000 0.945 254 Q CB 0.102 28.767 28.738 -0.121 0.000 1.012 254 Q HN 0.508 nan 8.270 nan 0.000 0.515 255 R N 0.607 120.985 120.500 -0.203 0.000 2.388 255 R HA 0.102 4.459 4.340 0.029 0.000 0.247 255 R C -0.148 176.062 176.300 -0.150 0.000 0.931 255 R CA -0.094 55.889 56.100 -0.196 0.000 1.082 255 R CB 0.284 30.405 30.300 -0.298 0.000 1.135 255 R HN 0.172 nan 8.270 nan 0.000 0.525 256 N N 0.665 119.285 118.700 -0.132 0.000 2.776 256 N HA -0.166 4.592 4.740 0.029 0.000 0.249 256 N C -0.722 174.726 175.510 -0.104 0.000 1.111 256 N CA 0.925 53.912 53.050 -0.104 0.000 0.711 256 N CB -1.420 37.015 38.487 -0.086 0.000 1.065 256 N HN 0.257 nan 8.380 nan 0.000 0.556 257 L N -0.137 121.013 121.223 -0.122 0.000 2.352 257 L HA 0.594 4.952 4.340 0.029 0.000 0.269 257 L C 0.971 177.797 176.870 -0.075 0.000 1.034 257 L CA -1.066 53.712 54.840 -0.102 0.000 0.806 257 L CB 1.280 43.262 42.059 -0.129 0.000 1.244 257 L HN -0.258 nan 8.230 nan 0.000 0.447 258 V N 1.630 121.522 119.914 -0.036 0.000 2.686 258 V HA 0.448 4.585 4.120 0.029 0.000 0.295 258 V C -0.084 176.029 176.094 0.033 0.000 1.057 258 V CA -0.452 61.857 62.300 0.015 0.000 1.012 258 V CB 2.074 33.929 31.823 0.054 0.000 1.006 258 V HN 0.476 nan 8.190 nan 0.000 0.477 259 V N 5.709 125.652 119.914 0.049 0.000 2.888 259 V HA 0.626 4.763 4.120 0.029 0.000 0.309 259 V C -0.660 175.475 176.094 0.070 0.000 1.114 259 V CA -0.550 61.782 62.300 0.053 0.000 0.940 259 V CB 2.106 33.935 31.823 0.010 0.000 1.021 259 V HN 0.806 nan 8.190 nan 0.000 0.426 260 I N 3.883 124.514 120.570 0.101 0.000 2.956 260 I HA 0.536 4.723 4.170 0.029 0.000 0.311 260 I C -2.606 173.589 176.117 0.130 0.000 1.436 260 I CA -1.741 59.610 61.300 0.085 0.000 0.872 260 I CB 1.303 39.348 38.000 0.075 0.000 2.099 260 I HN 0.374 nan 8.210 nan 0.000 0.624 261 P HA 0.003 nan 4.420 nan 0.000 0.268 261 P C -0.604 176.761 177.300 0.109 0.000 1.205 261 P CA 0.130 63.311 63.100 0.134 0.000 0.771 261 P CB 1.177 32.962 31.700 0.141 0.000 0.858 262 K N 2.102 122.545 120.400 0.072 0.000 2.156 262 K HA 0.474 4.812 4.320 0.029 0.000 0.271 262 K C -0.894 175.702 176.600 -0.006 0.000 0.995 262 K CA -0.386 55.912 56.287 0.018 0.000 0.890 262 K CB 0.963 33.455 32.500 -0.012 0.000 1.073 262 K HN 0.490 nan 8.250 nan 0.000 0.454 263 S N 2.065 117.746 115.700 -0.032 0.000 2.550 263 S HA 0.347 4.835 4.470 0.029 0.000 0.270 263 S C -0.251 174.311 174.600 -0.063 0.000 1.145 263 S CA -0.512 57.664 58.200 -0.040 0.000 0.852 263 S CB 1.186 64.382 63.200 -0.007 0.000 1.119 263 S HN 0.418 nan 8.310 nan 0.000 0.465 264 V N 0.707 120.585 119.914 -0.060 0.000 3.427 264 V HA 0.456 4.593 4.120 0.029 0.000 0.305 264 V C 0.273 176.341 176.094 -0.043 0.000 1.412 264 V CA -0.027 62.238 62.300 -0.057 0.000 1.086 264 V CB 0.011 31.799 31.823 -0.059 0.000 0.964 264 V HN 0.688 nan 8.190 nan 0.000 0.439 265 T N 3.546 118.081 114.554 -0.032 0.000 2.733 265 T HA 0.375 4.743 4.350 0.029 0.000 0.294 265 T C -1.742 172.953 174.700 -0.008 0.000 0.956 265 T CA -0.696 61.393 62.100 -0.018 0.000 0.987 265 T CB 1.659 70.521 68.868 -0.011 0.000 0.920 265 T HN 0.187 nan 8.240 nan 0.000 0.470 266 P HA -0.114 nan 4.420 nan 0.000 0.216 266 P C 1.236 178.551 177.300 0.026 0.000 1.153 266 P CA 1.011 64.112 63.100 0.002 0.000 0.858 266 P CB 0.287 31.986 31.700 -0.001 0.000 0.789 267 E N -0.809 119.407 120.200 0.026 0.000 2.110 267 E HA -0.141 4.226 4.350 0.029 0.000 0.193 267 E C 2.079 178.714 176.600 0.059 0.000 0.988 267 E CA 1.105 57.529 56.400 0.040 0.000 0.804 267 E CB -0.485 29.232 29.700 0.028 0.000 0.745 267 E HN 0.222 nan 8.360 nan 0.000 0.458 268 R N 0.008 120.538 120.500 0.051 0.000 2.090 268 R HA 0.052 4.409 4.340 0.029 0.000 0.228 268 R C 2.345 178.714 176.300 0.115 0.000 1.110 268 R CA 0.879 57.020 56.100 0.069 0.000 0.973 268 R CB -0.303 30.024 30.300 0.044 0.000 0.869 268 R HN 0.177 nan 8.270 nan 0.000 0.440 269 I N 0.801 121.427 120.570 0.093 0.000 2.151 269 I HA -0.334 3.854 4.170 0.029 0.000 0.243 269 I C 2.588 178.890 176.117 0.307 0.000 1.080 269 I CA 1.612 62.995 61.300 0.137 0.000 1.339 269 I CB -0.395 37.595 38.000 -0.016 0.000 1.039 269 I HN 0.217 nan 8.210 nan 0.000 0.409 270 A N -0.082 122.864 122.820 0.211 0.000 1.872 270 A HA -0.234 4.103 4.320 0.029 0.000 0.214 270 A C 2.320 180.051 177.584 0.245 0.000 1.187 270 A CA 1.711 53.884 52.037 0.227 0.000 0.614 270 A CB -0.619 18.462 19.000 0.135 0.000 0.826 270 A HN 0.468 nan 8.150 nan 0.000 0.442 271 E N -0.107 120.200 120.200 0.179 0.000 2.106 271 E HA -0.199 4.168 4.350 0.029 0.000 0.192 271 E C 1.506 178.211 176.600 0.175 0.000 0.984 271 E CA 1.113 57.602 56.400 0.150 0.000 0.806 271 E CB -0.106 29.653 29.700 0.098 0.000 0.750 271 E HN 0.522 nan 8.360 nan 0.000 0.458 272 N N 0.046 118.875 118.700 0.213 0.000 2.289 272 N HA -0.154 4.603 4.740 0.029 0.000 0.184 272 N C 1.285 176.912 175.510 0.194 0.000 1.016 272 N CA 0.684 53.860 53.050 0.209 0.000 0.872 272 N CB -0.322 38.323 38.487 0.262 0.000 0.973 272 N HN 0.198 nan 8.380 nan 0.000 0.433 273 F N 1.350 121.349 119.950 0.081 0.000 2.558 273 F HA 0.081 4.626 4.527 0.028 0.000 0.298 273 F C 0.591 176.456 175.800 0.108 0.000 1.119 273 F CA 0.562 58.545 58.000 -0.029 0.000 1.451 273 F CB 0.199 39.116 39.000 -0.138 0.000 1.091 273 F HN -0.183 nan 8.300 nan 0.000 0.563 274 K N 0.854 121.339 120.400 0.143 0.000 2.751 274 K HA 0.183 4.520 4.320 0.029 0.000 0.252 274 K C 0.405 177.078 176.600 0.122 0.000 1.277 274 K CA 0.074 56.445 56.287 0.140 0.000 1.226 274 K CB 0.181 32.775 32.500 0.155 0.000 1.658 274 K HN 0.180 nan 8.250 nan 0.000 0.303 275 V N -3.001 116.879 119.914 -0.055 0.000 3.330 275 V HA 0.210 4.348 4.120 0.029 0.000 0.309 275 V C 0.669 176.444 176.094 -0.530 0.000 1.481 275 V CA -0.145 62.032 62.300 -0.205 0.000 1.068 275 V CB -0.559 31.040 31.823 -0.374 0.000 0.935 275 V HN 0.286 nan 8.190 nan 0.000 0.453 276 F N 2.487 122.319 119.950 -0.197 0.000 2.749 276 F HA 0.317 4.862 4.527 0.029 0.000 0.300 276 F C 1.745 177.454 175.800 -0.151 0.000 1.103 276 F CA 0.798 58.664 58.000 -0.224 0.000 1.342 276 F CB 0.566 39.433 39.000 -0.221 0.000 1.098 276 F HN 0.406 nan 8.300 nan 0.000 0.586 277 D N -0.434 120.003 120.400 0.063 0.000 2.535 277 D HA 0.046 4.703 4.640 0.029 0.000 0.229 277 D C -0.086 176.318 176.300 0.173 0.000 1.238 277 D CA 0.004 54.070 54.000 0.109 0.000 0.824 277 D CB -0.462 40.422 40.800 0.141 0.000 1.045 277 D HN 0.192 nan 8.370 nan 0.000 0.500 278 F N -0.344 119.588 119.950 -0.030 0.000 2.664 278 F HA 0.798 5.343 4.527 0.029 0.000 0.329 278 F C -0.926 174.837 175.800 -0.063 0.000 1.090 278 F CA -1.462 56.524 58.000 -0.023 0.000 0.978 278 F CB 1.390 40.380 39.000 -0.017 0.000 1.378 278 F HN -0.198 nan 8.300 nan 0.000 0.495 279 E N 1.510 121.715 120.200 0.007 0.000 2.263 279 E HA 0.484 4.852 4.350 0.029 0.000 0.268 279 E C -1.738 174.832 176.600 -0.051 0.000 0.884 279 E CA -0.765 55.560 56.400 -0.126 0.000 0.766 279 E CB 1.862 31.544 29.700 -0.029 0.000 1.196 279 E HN 0.804 nan 8.360 nan 0.000 0.416 280 L N 3.223 124.350 121.223 -0.160 0.000 2.380 280 L HA 0.222 4.579 4.340 0.029 0.000 0.273 280 L C 0.743 177.635 176.870 0.037 0.000 1.138 280 L CA -0.280 54.511 54.840 -0.081 0.000 0.832 280 L CB 0.974 42.993 42.059 -0.066 0.000 1.124 280 L HN 0.608 nan 8.230 nan 0.000 0.454 281 S N 1.200 116.973 115.700 0.121 0.000 2.608 281 S HA 0.113 4.600 4.470 0.029 0.000 0.261 281 S C 1.134 175.765 174.600 0.052 0.000 1.314 281 S CA -0.476 57.775 58.200 0.086 0.000 0.992 281 S CB 1.318 64.578 63.200 0.099 0.000 0.935 281 S HN 0.601 nan 8.310 nan 0.000 0.564 282 S N 0.353 116.074 115.700 0.035 0.000 2.382 282 S HA -0.178 4.309 4.470 0.029 0.000 0.228 282 S C 1.946 176.560 174.600 0.023 0.000 1.027 282 S CA 1.449 59.664 58.200 0.025 0.000 0.991 282 S CB -0.601 62.608 63.200 0.015 0.000 0.823 282 S HN 0.824 nan 8.310 nan 0.000 0.469 283 Q N 0.914 120.729 119.800 0.025 0.000 2.084 283 Q HA -0.186 4.171 4.340 0.029 0.000 0.202 283 Q C 1.241 177.246 176.000 0.008 0.000 0.978 283 Q CA 1.531 57.343 55.803 0.015 0.000 0.844 283 Q CB -0.113 28.637 28.738 0.020 0.000 0.898 283 Q HN 0.391 nan 8.270 nan 0.000 0.426 284 D N 0.037 120.459 120.400 0.036 0.000 2.104 284 D HA -0.187 4.470 4.640 0.029 0.000 0.194 284 D C 1.942 178.224 176.300 -0.029 0.000 0.994 284 D CA 1.201 55.216 54.000 0.025 0.000 0.830 284 D CB -0.106 40.751 40.800 0.094 0.000 0.959 284 D HN 0.328 nan 8.370 nan 0.000 0.452 285 M N 0.455 120.071 119.600 0.027 0.000 2.086 285 M HA -0.101 4.396 4.480 0.029 0.000 0.261 285 M C 2.268 178.599 176.300 0.051 0.000 1.067 285 M CA 1.234 56.593 55.300 0.098 0.000 1.116 285 M CB -1.377 31.295 32.600 0.119 0.000 1.348 285 M HN -0.043 nan 8.290 nan 0.000 0.407 286 T N 0.428 114.984 114.554 0.003 0.000 2.821 286 T HA -0.098 4.270 4.350 0.029 0.000 0.267 286 T C 1.826 176.453 174.700 -0.121 0.000 1.046 286 T CA 1.828 63.912 62.100 -0.026 0.000 1.139 286 T CB -0.298 68.561 68.868 -0.015 0.000 0.871 286 T HN 0.412 nan 8.240 nan 0.000 0.454 287 T N 2.440 116.893 114.554 -0.168 0.000 2.708 287 T HA 0.034 4.401 4.350 0.029 0.000 0.266 287 T C 1.978 176.233 174.700 -0.742 0.000 1.037 287 T CA 0.890 62.798 62.100 -0.321 0.000 1.146 287 T CB -0.454 68.302 68.868 -0.186 0.000 0.865 287 T HN 0.245 nan 8.240 nan 0.000 0.435 288 L N 0.394 121.244 121.223 -0.623 0.000 2.046 288 L HA -0.044 4.313 4.340 0.029 0.000 0.208 288 L C 2.449 178.974 176.870 -0.575 0.000 1.077 288 L CA 1.067 55.400 54.840 -0.845 0.000 0.747 288 L CB -0.587 40.811 42.059 -1.102 0.000 0.896 288 L HN 0.243 nan 8.230 nan 0.000 0.432 289 L N -0.421 120.679 121.223 -0.205 0.000 2.131 289 L HA -0.201 4.156 4.340 0.029 0.000 0.210 289 L C 2.760 179.606 176.870 -0.040 0.000 1.092 289 L CA 1.413 56.277 54.840 0.040 0.000 0.759 289 L CB -0.572 41.549 42.059 0.103 0.000 0.903 289 L HN 0.409 nan 8.230 nan 0.000 0.435 290 S N -1.220 114.364 115.700 -0.193 0.000 2.507 290 S HA -0.161 4.327 4.470 0.029 0.000 0.235 290 S C 1.588 176.245 174.600 0.095 0.000 0.988 290 S CA 0.519 58.671 58.200 -0.080 0.000 0.944 290 S CB -0.457 62.676 63.200 -0.111 0.000 0.762 290 S HN 0.394 nan 8.310 nan 0.000 0.526 291 Y N 2.031 122.391 120.300 0.099 0.000 2.529 291 Y HA 0.372 4.939 4.550 0.029 0.000 0.290 291 Y C 0.962 177.015 175.900 0.256 0.000 1.177 291 Y CA -1.602 56.602 58.100 0.174 0.000 1.305 291 Y CB -1.653 36.931 38.460 0.207 0.000 1.047 291 Y HN 0.342 nan 8.280 nan 0.000 0.522 292 N N 1.459 120.351 118.700 0.319 0.000 2.412 292 N HA -0.059 4.699 4.740 0.029 0.000 0.254 292 N C 0.688 176.339 175.510 0.234 0.000 1.232 292 N CA 0.469 53.690 53.050 0.286 0.000 0.880 292 N CB 0.495 39.090 38.487 0.181 0.000 1.076 292 N HN -0.046 nan 8.380 nan 0.000 0.458 293 R N 2.036 122.687 120.500 0.252 0.000 2.549 293 R HA 0.184 4.541 4.340 0.029 0.000 0.399 293 R C -0.424 175.999 176.300 0.204 0.000 0.964 293 R CA -0.333 55.867 56.100 0.167 0.000 1.173 293 R CB -0.732 29.599 30.300 0.052 0.000 1.535 293 R HN 0.712 nan 8.270 nan 0.000 0.551 294 N N 0.247 119.074 118.700 0.212 0.000 2.708 294 N HA -0.231 4.527 4.740 0.029 0.000 0.249 294 N C -0.646 175.006 175.510 0.237 0.000 1.097 294 N CA 0.883 54.034 53.050 0.169 0.000 0.710 294 N CB -1.349 37.203 38.487 0.109 0.000 1.032 294 N HN 0.350 nan 8.380 nan 0.000 0.551 295 W N 2.178 123.564 121.300 0.143 0.000 2.416 295 W HA 0.304 4.983 4.660 0.031 0.000 0.318 295 W C 0.581 177.244 176.519 0.241 0.000 1.150 295 W CA -0.720 56.727 57.345 0.170 0.000 1.392 295 W CB 0.303 29.862 29.460 0.166 0.000 1.311 295 W HN -0.004 nan 8.180 nan 0.000 0.436 296 R N 5.806 126.161 120.500 -0.242 0.000 2.215 296 R HA 0.240 4.597 4.340 0.029 0.000 0.336 296 R C 0.898 176.968 176.300 -0.383 0.000 0.996 296 R CA -0.089 55.856 56.100 -0.258 0.000 0.847 296 R CB 1.096 31.251 30.300 -0.242 0.000 1.127 296 R HN 0.588 nan 8.270 nan 0.000 0.465 297 V N 1.563 121.296 119.914 -0.300 0.000 2.649 297 V HA 0.060 4.198 4.120 0.029 0.000 0.248 297 V C 0.730 177.056 176.094 0.387 0.000 1.054 297 V CA 0.407 62.650 62.300 -0.095 0.000 1.073 297 V CB 0.042 31.805 31.823 -0.100 0.000 0.699 297 V HN 0.665 nan 8.190 nan 0.000 0.463 298 C N 2.458 121.990 119.300 0.387 0.000 2.206 298 C HA 0.869 5.346 4.460 0.029 0.000 0.324 298 C C 0.393 175.673 174.990 0.484 0.000 1.120 298 C CA 0.130 59.509 59.018 0.601 0.000 1.546 298 C CB -1.463 26.773 27.740 0.827 0.000 2.023 298 C HN 0.894 nan 8.230 nan 0.000 0.448 299 A N 4.740 127.705 122.820 0.242 0.000 2.609 299 A HA 0.893 5.230 4.320 0.029 0.000 0.291 299 A C -1.858 175.701 177.584 -0.041 0.000 1.096 299 A CA -0.519 51.680 52.037 0.270 0.000 0.684 299 A CB 1.383 20.524 19.000 0.236 0.000 1.282 299 A HN 0.962 nan 8.150 nan 0.000 0.412 300 L N 1.111 122.368 121.223 0.057 0.000 2.661 300 L HA 0.424 4.781 4.340 0.029 0.000 0.263 300 L C 0.136 176.902 176.870 -0.174 0.000 0.956 300 L CA -0.450 54.290 54.840 -0.167 0.000 0.918 300 L CB 1.583 43.521 42.059 -0.202 0.000 1.280 300 L HN 0.828 nan 8.230 nan 0.000 0.416 301 L N 3.110 124.209 121.223 -0.206 0.000 2.042 301 L HA -0.104 4.253 4.340 0.029 0.000 0.210 301 L C 2.224 178.955 176.870 -0.232 0.000 1.076 301 L CA 2.498 57.214 54.840 -0.208 0.000 0.749 301 L CB -0.215 41.751 42.059 -0.155 0.000 0.893 301 L HN 0.910 nan 8.230 nan 0.000 0.432 302 S N -2.667 112.908 115.700 -0.209 0.000 2.469 302 S HA -0.182 4.305 4.470 0.029 0.000 0.238 302 S C 1.744 176.227 174.600 -0.194 0.000 0.998 302 S CA 1.084 59.173 58.200 -0.186 0.000 0.957 302 S CB -1.319 61.774 63.200 -0.179 0.000 0.764 302 S HN 0.545 nan 8.310 nan 0.000 0.514 303 C N 2.213 121.381 119.300 -0.220 0.000 2.906 303 C HA 0.273 4.751 4.460 0.029 0.000 0.274 303 C C 2.801 177.550 174.990 -0.401 0.000 1.257 303 C CA 0.194 59.109 59.018 -0.171 0.000 1.695 303 C CB -1.183 26.586 27.740 0.047 0.000 1.958 303 C HN 0.844 nan 8.230 nan 0.000 0.619 304 T N -0.160 113.985 114.554 -0.683 0.000 2.929 304 T HA -0.131 4.237 4.350 0.029 0.000 0.271 304 T C 1.667 176.147 174.700 -0.367 0.000 1.085 304 T CA 1.801 63.330 62.100 -0.951 0.000 1.125 304 T CB -0.482 67.985 68.868 -0.668 0.000 0.874 304 T HN 0.590 nan 8.240 nan 0.000 0.494 305 S N 0.051 115.624 115.700 -0.211 0.000 2.515 305 S HA -0.043 4.445 4.470 0.029 0.000 0.231 305 S C 0.907 175.492 174.600 -0.025 0.000 0.987 305 S CA -0.221 57.918 58.200 -0.102 0.000 0.936 305 S CB -0.810 62.329 63.200 -0.103 0.000 0.766 305 S HN 0.710 nan 8.310 nan 0.000 0.528 306 H N 3.225 122.258 119.070 -0.063 0.000 2.652 306 H HA 0.170 4.740 4.556 0.024 0.000 0.349 306 H C 1.461 176.806 175.328 0.030 0.000 1.099 306 H CA 0.638 56.690 56.048 0.006 0.000 1.417 306 H CB 1.106 30.912 29.762 0.073 0.000 1.457 306 H HN 0.412 nan 8.280 nan 0.000 0.568 307 K N 2.952 123.363 120.400 0.019 0.000 2.160 307 K HA -0.144 4.194 4.320 0.029 0.000 0.206 307 K C -0.004 176.711 176.600 0.191 0.000 1.047 307 K CA 1.891 58.225 56.287 0.078 0.000 0.930 307 K CB 0.245 32.730 32.500 -0.024 0.000 0.720 307 K HN 0.404 nan 8.250 nan 0.000 0.450 308 D N -0.114 120.543 120.400 0.429 0.000 2.368 308 D HA 0.004 4.661 4.640 0.029 0.000 0.218 308 D C -0.584 175.711 176.300 -0.008 0.000 1.112 308 D CA -0.289 53.784 54.000 0.122 0.000 0.834 308 D CB -0.217 40.605 40.800 0.035 0.000 0.953 308 D HN 0.189 nan 8.370 nan 0.000 0.505 309 Y N 3.222 123.502 120.300 -0.033 0.000 2.717 309 Y HA 0.019 4.584 4.550 0.025 0.000 0.330 309 Y C -1.277 174.506 175.900 -0.196 0.000 1.217 309 Y CA -1.004 57.015 58.100 -0.136 0.000 1.506 309 Y CB 1.031 39.455 38.460 -0.059 0.000 1.268 309 Y HN -0.068 nan 8.280 nan 0.000 0.561 310 P HA -0.027 nan 4.420 nan 0.000 0.235 310 P C -0.375 176.692 177.300 -0.388 0.000 1.177 310 P CA 0.742 63.453 63.100 -0.649 0.000 0.785 310 P CB 0.332 31.555 31.700 -0.795 0.000 0.885 311 F N -0.185 119.653 119.950 -0.187 0.000 2.377 311 F HA 0.419 4.967 4.527 0.035 0.000 0.335 311 F C 1.711 177.603 175.800 0.154 0.000 1.099 311 F CA -0.751 57.271 58.000 0.036 0.000 1.072 311 F CB -0.253 38.794 39.000 0.079 0.000 1.417 311 F HN -0.188 nan 8.300 nan 0.000 0.495 312 H N -2.960 116.326 119.070 0.361 0.000 2.950 312 H HA 0.860 5.434 4.556 0.029 0.000 0.272 312 H C -0.500 174.946 175.328 0.198 0.000 1.495 312 H CA -0.731 55.474 56.048 0.261 0.000 1.183 312 H CB 0.898 30.767 29.762 0.178 0.000 1.867 312 H HN 0.841 nan 8.280 nan 0.000 0.597 313 E N 0.000 120.287 120.200 0.145 0.000 2.725 313 E HA 0.000 4.367 4.350 0.029 0.000 0.291 313 E CA 0.000 nan 56.400 nan 0.000 0.976 313 E CB 0.000 nan 29.700 nan 0.000 0.812 313 E HN 0.000 nan 8.360 nan 0.000 0.440