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 2j8t_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 PFHEEF 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 0.000 176.343 176.300 0.072 0.000 1.140 0 M CA 0.000 55.312 55.300 0.021 0.000 0.988 0 M CB 0.000 32.611 32.600 0.019 0.000 1.302 1 A N 2.277 125.122 122.820 0.041 0.000 2.406 1 A HA 0.575 4.933 4.320 0.064 0.000 0.243 1 A C 0.993 178.617 177.584 0.067 0.000 1.082 1 A CA 0.377 52.431 52.037 0.029 0.000 0.786 1 A CB 0.150 19.152 19.000 0.004 0.000 1.029 1 A HN 1.402 nan 8.150 nan 0.000 0.495 2 S N 0.902 116.608 115.700 0.010 0.000 2.496 2 S HA 0.114 4.623 4.470 0.064 0.000 0.224 2 S C 0.750 175.381 174.600 0.052 0.000 0.996 2 S CA 0.210 58.420 58.200 0.017 0.000 0.927 2 S CB -0.020 63.079 63.200 -0.169 0.000 0.774 2 S HN 0.688 nan 8.310 nan 0.000 0.524 3 R N -0.156 120.351 120.500 0.012 0.000 2.795 3 R HA 0.668 5.046 4.340 0.064 0.000 0.275 3 R C -1.290 174.991 176.300 -0.032 0.000 0.981 3 R CA -0.692 55.397 56.100 -0.019 0.000 0.917 3 R CB 1.677 31.960 30.300 -0.028 0.000 1.202 3 R HN 0.202 nan 8.270 nan 0.000 0.469 4 I N 1.929 122.460 120.570 -0.065 0.000 2.525 4 I HA 0.257 4.466 4.170 0.064 0.000 0.301 4 I C -0.546 175.531 176.117 -0.066 0.000 0.992 4 I CA -1.192 60.071 61.300 -0.062 0.000 1.162 4 I CB 1.764 39.723 38.000 -0.069 0.000 1.332 4 I HN 0.250 nan 8.210 nan 0.000 0.458 5 L N 6.545 127.742 121.223 -0.043 0.000 2.290 5 L HA 0.416 4.795 4.340 0.064 0.000 0.284 5 L C -0.544 176.310 176.870 -0.026 0.000 1.078 5 L CA 0.250 55.073 54.840 -0.028 0.000 0.815 5 L CB 0.373 42.422 42.059 -0.018 0.000 1.162 5 L HN 0.390 nan 8.230 nan 0.000 0.435 6 L N 4.024 125.240 121.223 -0.013 0.000 2.439 6 L HA 0.348 4.726 4.340 0.064 0.000 0.259 6 L C 1.100 177.977 176.870 0.011 0.000 1.129 6 L CA -0.684 54.158 54.840 0.002 0.000 0.803 6 L CB 0.676 42.755 42.059 0.034 0.000 1.161 6 L HN 0.751 nan 8.230 nan 0.000 0.462 7 N N 0.443 119.153 118.700 0.016 0.000 2.521 7 N HA -0.146 4.632 4.740 0.064 0.000 0.188 7 N C 0.588 176.119 175.510 0.035 0.000 1.146 7 N CA 0.340 53.404 53.050 0.023 0.000 0.893 7 N CB -0.527 37.974 38.487 0.023 0.000 0.975 7 N HN 0.647 nan 8.380 nan 0.000 0.451 8 N N -0.676 118.042 118.700 0.029 0.000 2.280 8 N HA 0.128 4.906 4.740 0.064 0.000 0.192 8 N C 1.095 176.607 175.510 0.004 0.000 1.109 8 N CA 0.492 53.548 53.050 0.009 0.000 0.855 8 N CB -0.176 38.298 38.487 -0.022 0.000 0.974 8 N HN 0.274 nan 8.380 nan 0.000 0.482 9 G N -0.965 107.843 108.800 0.013 0.000 2.176 9 G HA2 -0.183 3.816 3.960 0.064 0.000 0.253 9 G HA3 -0.183 3.816 3.960 0.064 0.000 0.253 9 G C 0.208 175.118 174.900 0.016 0.000 0.979 9 G CA 0.238 45.344 45.100 0.009 0.000 0.641 9 G HN 0.828 nan 8.290 nan 0.000 0.530 10 A N -0.146 122.696 122.820 0.036 0.000 2.279 10 A HA 0.777 5.135 4.320 0.064 0.000 0.303 10 A C 0.292 177.919 177.584 0.072 0.000 1.108 10 A CA -0.209 51.871 52.037 0.072 0.000 0.830 10 A CB 0.750 19.825 19.000 0.125 0.000 1.106 10 A HN 0.321 nan 8.150 nan 0.000 0.493 11 K N 0.636 121.083 120.400 0.077 0.000 2.159 11 K HA 0.507 4.866 4.320 0.064 0.000 0.266 11 K C -0.873 175.689 176.600 -0.063 0.000 0.975 11 K CA -0.117 56.175 56.287 0.008 0.000 0.865 11 K CB 1.834 34.340 32.500 0.010 0.000 1.087 11 K HN 0.757 nan 8.250 nan 0.000 0.446 12 M N 4.213 123.640 119.600 -0.289 0.000 2.243 12 M HA 0.356 4.874 4.480 0.064 0.000 0.324 12 M C -2.586 173.458 176.300 -0.426 0.000 1.031 12 M CA -2.109 52.710 55.300 -0.802 0.000 0.949 12 M CB 1.857 33.885 32.600 -0.952 0.000 1.615 12 M HN 0.198 nan 8.290 nan 0.000 0.430 13 P HA 0.053 nan 4.420 nan 0.000 0.267 13 P C 0.561 177.916 177.300 0.093 0.000 1.205 13 P CA 0.015 63.115 63.100 -0.000 0.000 0.765 13 P CB 0.193 31.991 31.700 0.164 0.000 0.828 14 I N 0.868 121.506 120.570 0.112 0.000 2.676 14 I HA 0.011 4.219 4.170 0.064 0.000 0.259 14 I C 0.192 176.391 176.117 0.136 0.000 1.194 14 I CA 1.179 62.538 61.300 0.097 0.000 1.473 14 I CB -0.101 37.927 38.000 0.046 0.000 1.096 14 I HN 0.123 nan 8.210 nan 0.000 0.443 15 L N 2.987 124.335 121.223 0.209 0.000 2.264 15 L HA 0.637 5.015 4.340 0.064 0.000 0.289 15 L C 0.295 177.301 176.870 0.226 0.000 1.044 15 L CA 0.237 55.186 54.840 0.182 0.000 0.807 15 L CB 0.837 43.006 42.059 0.183 0.000 1.192 15 L HN 0.301 nan 8.230 nan 0.000 0.425 16 G N 3.376 112.194 108.800 0.030 0.000 2.680 16 G HA2 0.532 4.531 3.960 0.064 0.000 0.290 16 G HA3 0.532 4.531 3.960 0.064 0.000 0.290 16 G C -1.830 173.154 174.900 0.141 0.000 1.355 16 G CA -0.581 44.409 45.100 -0.183 0.000 0.903 16 G HN 0.376 nan 8.290 nan 0.000 0.474 17 L N 1.411 122.696 121.223 0.103 0.000 2.264 17 L HA 0.711 5.090 4.340 0.064 0.000 0.289 17 L C 0.820 177.699 176.870 0.016 0.000 1.044 17 L CA -0.229 54.613 54.840 0.003 0.000 0.807 17 L CB 0.874 42.783 42.059 -0.250 0.000 1.192 17 L HN 0.657 nan 8.230 nan 0.000 0.425 18 G N 1.968 110.801 108.800 0.056 0.000 2.503 18 G HA2 0.419 4.417 3.960 0.064 0.000 0.257 18 G HA3 0.419 4.417 3.960 0.064 0.000 0.257 18 G C 0.412 175.354 174.900 0.071 0.000 1.214 18 G CA 0.305 45.463 45.100 0.096 0.000 0.839 18 G HN 0.808 nan 8.290 nan 0.000 0.559 19 T N -2.853 111.769 114.554 0.113 0.000 3.087 19 T HA 0.058 4.446 4.350 0.064 0.000 0.283 19 T C 0.073 174.756 174.700 -0.028 0.000 0.956 19 T CA -0.521 61.630 62.100 0.085 0.000 0.894 19 T CB -0.113 68.858 68.868 0.172 0.000 1.160 19 T HN 0.447 nan 8.240 nan 0.000 0.532 20 W N 3.775 124.760 121.300 -0.524 0.000 2.308 20 W HA 0.432 5.130 4.660 0.063 0.000 0.324 20 W C 0.580 176.877 176.519 -0.370 0.000 1.387 20 W CA -0.410 56.365 57.345 -0.949 0.000 1.250 20 W CB 0.071 28.931 29.460 -1.001 0.000 1.257 20 W HN 0.387 nan 8.180 nan 0.000 0.554 21 K N 2.280 122.410 120.400 -0.449 0.000 3.547 21 K HA -0.192 4.167 4.320 0.064 0.000 0.309 21 K C 0.232 176.703 176.600 -0.216 0.000 1.324 21 K CA 1.030 57.059 56.287 -0.429 0.000 0.988 21 K CB -1.772 30.266 32.500 -0.770 0.000 1.261 21 K HN 0.407 nan 8.250 nan 0.000 0.444 22 S N 2.261 117.884 115.700 -0.128 0.000 2.465 22 S HA 0.199 4.707 4.470 0.064 0.000 0.280 22 S C -2.169 172.409 174.600 -0.036 0.000 1.232 22 S CA -0.821 57.337 58.200 -0.069 0.000 1.066 22 S CB 0.703 63.883 63.200 -0.032 0.000 0.929 22 S HN 0.009 nan 8.310 nan 0.000 0.494 23 P HA 0.099 nan 4.420 nan 0.000 0.269 23 P C -1.685 175.614 177.300 -0.001 0.000 1.209 23 P CA -1.291 61.797 63.100 -0.020 0.000 0.776 23 P CB 0.166 31.849 31.700 -0.028 0.000 0.876 24 P HA -0.130 nan 4.420 nan 0.000 0.220 24 P C 1.258 178.565 177.300 0.011 0.000 1.148 24 P CA 1.648 64.761 63.100 0.022 0.000 0.803 24 P CB -0.311 31.407 31.700 0.030 0.000 0.782 25 G N -0.637 108.165 108.800 0.004 0.000 2.920 25 G HA2 -0.105 3.893 3.960 0.064 0.000 0.208 25 G HA3 -0.105 3.893 3.960 0.064 0.000 0.208 25 G C 1.355 176.252 174.900 -0.006 0.000 1.159 25 G CA 0.163 45.263 45.100 -0.000 0.000 0.784 25 G HN 0.335 nan 8.290 nan 0.000 0.535 26 Q N -1.125 118.669 119.800 -0.009 0.000 2.322 26 Q HA 0.226 4.605 4.340 0.064 0.000 0.250 26 Q C 2.138 178.128 176.000 -0.016 0.000 0.853 26 Q CA -0.141 55.653 55.803 -0.015 0.000 0.951 26 Q CB 0.730 29.455 28.738 -0.022 0.000 1.114 26 Q HN 0.248 nan 8.270 nan 0.000 0.523 27 V N 0.593 120.502 119.914 -0.009 0.000 2.719 27 V HA -0.172 3.986 4.120 0.064 0.000 0.252 27 V C 1.767 177.855 176.094 -0.010 0.000 1.065 27 V CA 2.042 64.337 62.300 -0.009 0.000 1.086 27 V CB -0.081 31.748 31.823 0.010 0.000 0.700 27 V HN 0.387 nan 8.190 nan 0.000 0.467 28 T N 0.110 114.661 114.554 -0.005 0.000 2.674 28 T HA -0.210 4.179 4.350 0.064 0.000 0.265 28 T C 1.795 176.485 174.700 -0.017 0.000 1.039 28 T CA 1.943 64.039 62.100 -0.007 0.000 1.150 28 T CB -0.225 68.642 68.868 -0.002 0.000 0.864 28 T HN 0.546 nan 8.240 nan 0.000 0.427 29 E N 1.396 121.586 120.200 -0.018 0.000 2.110 29 E HA -0.009 4.379 4.350 0.064 0.000 0.193 29 E C 2.183 178.761 176.600 -0.037 0.000 0.988 29 E CA 1.234 57.620 56.400 -0.023 0.000 0.804 29 E CB -0.572 29.117 29.700 -0.018 0.000 0.745 29 E HN 0.434 nan 8.360 nan 0.000 0.458 30 A N -0.053 122.741 122.820 -0.043 0.000 1.883 30 A HA -0.154 4.204 4.320 0.064 0.000 0.217 30 A C 2.483 180.006 177.584 -0.101 0.000 1.186 30 A CA 1.757 53.752 52.037 -0.070 0.000 0.624 30 A CB -0.760 18.199 19.000 -0.068 0.000 0.822 30 A HN 0.203 nan 8.150 nan 0.000 0.444 31 V N -0.031 119.837 119.914 -0.077 0.000 2.453 31 V HA -0.231 3.928 4.120 0.064 0.000 0.247 31 V C 2.404 178.456 176.094 -0.070 0.000 1.048 31 V CA 2.199 64.448 62.300 -0.084 0.000 1.049 31 V CB -0.651 31.147 31.823 -0.041 0.000 0.672 31 V HN 0.534 nan 8.190 nan 0.000 0.457 32 K N -0.170 120.201 120.400 -0.047 0.000 2.032 32 K HA -0.150 4.208 4.320 0.064 0.000 0.209 32 K C 2.100 178.675 176.600 -0.042 0.000 1.048 32 K CA 1.512 57.778 56.287 -0.035 0.000 0.927 32 K CB -0.460 32.025 32.500 -0.024 0.000 0.712 32 K HN 0.307 nan 8.250 nan 0.000 0.441 33 V N 1.413 121.297 119.914 -0.051 0.000 2.295 33 V HA -0.285 3.873 4.120 0.064 0.000 0.246 33 V C 2.365 178.421 176.094 -0.062 0.000 1.049 33 V CA 2.062 64.335 62.300 -0.045 0.000 1.024 33 V CB -0.723 31.076 31.823 -0.041 0.000 0.648 33 V HN 0.391 nan 8.190 nan 0.000 0.447 34 A N -0.010 122.723 122.820 -0.145 0.000 1.865 34 A HA -0.225 4.134 4.320 0.064 0.000 0.217 34 A C 2.177 179.732 177.584 -0.048 0.000 1.191 34 A CA 2.224 54.113 52.037 -0.247 0.000 0.623 34 A CB -0.615 18.019 19.000 -0.610 0.000 0.826 34 A HN 0.512 nan 8.150 nan 0.000 0.444 35 I N -0.191 120.349 120.570 -0.049 0.000 2.226 35 I HA -0.238 3.970 4.170 0.064 0.000 0.245 35 I C 1.766 177.866 176.117 -0.028 0.000 1.100 35 I CA 1.444 62.736 61.300 -0.014 0.000 1.374 35 I CB -0.504 37.493 38.000 -0.006 0.000 1.057 35 I HN 0.249 nan 8.210 nan 0.000 0.413 36 D N 0.180 120.564 120.400 -0.027 0.000 2.182 36 D HA -0.156 4.522 4.640 0.064 0.000 0.201 36 D C 2.080 178.361 176.300 -0.031 0.000 0.986 36 D CA 1.075 55.062 54.000 -0.022 0.000 0.847 36 D CB -0.109 40.683 40.800 -0.013 0.000 0.942 36 D HN 0.186 nan 8.370 nan 0.000 0.467 37 V N -1.128 118.760 119.914 -0.043 0.000 3.506 37 V HA 0.259 4.417 4.120 0.064 0.000 0.263 37 V C 1.415 177.360 176.094 -0.248 0.000 1.203 37 V CA 1.419 63.675 62.300 -0.074 0.000 1.133 37 V CB 0.537 32.359 31.823 -0.001 0.000 0.802 37 V HN 0.396 nan 8.190 nan 0.000 0.459 38 G N -1.802 106.807 108.800 -0.318 0.000 2.425 38 G HA2 -0.178 3.821 3.960 0.064 0.000 0.177 38 G HA3 -0.178 3.821 3.960 0.064 0.000 0.177 38 G C -0.122 174.444 174.900 -0.558 0.000 0.999 38 G CA -0.146 44.702 45.100 -0.420 0.000 0.723 38 G HN 0.362 nan 8.290 nan 0.000 0.491 39 Y N 1.183 121.035 120.300 -0.747 0.000 2.702 39 Y HA 0.416 5.004 4.550 0.064 0.000 0.336 39 Y C 1.737 177.607 175.900 -0.049 0.000 1.235 39 Y CA 0.457 58.381 58.100 -0.295 0.000 1.492 39 Y CB 0.583 38.963 38.460 -0.134 0.000 1.308 39 Y HN 0.002 nan 8.280 nan 0.000 0.589 40 R N 1.350 122.007 120.500 0.261 0.000 2.549 40 R HA 0.097 4.475 4.340 0.064 0.000 0.344 40 R C -0.765 175.747 176.300 0.354 0.000 0.979 40 R CA -0.070 56.175 56.100 0.241 0.000 1.140 40 R CB 0.069 30.485 30.300 0.192 0.000 1.377 40 R HN 0.816 nan 8.270 nan 0.000 0.541 41 H N 0.152 119.386 119.070 0.273 0.000 2.877 41 H HA 0.397 4.992 4.556 0.065 0.000 0.347 41 H C -1.149 174.336 175.328 0.263 0.000 1.042 41 H CA -0.650 55.574 56.048 0.293 0.000 1.276 41 H CB 1.428 31.344 29.762 0.256 0.000 1.681 41 H HN -0.187 nan 8.280 nan 0.000 0.521 42 I N 4.147 124.977 120.570 0.434 0.000 2.436 42 I HA 0.132 4.341 4.170 0.064 0.000 0.289 42 I C -0.408 175.888 176.117 0.298 0.000 1.010 42 I CA -0.545 60.892 61.300 0.228 0.000 1.098 42 I CB 1.457 39.542 38.000 0.142 0.000 1.266 42 I HN 0.719 nan 8.210 nan 0.000 0.434 43 D N 5.101 125.620 120.400 0.198 0.000 2.280 43 D HA 0.548 5.226 4.640 0.064 0.000 0.236 43 D C -0.863 175.580 176.300 0.237 0.000 1.082 43 D CA 0.114 54.257 54.000 0.239 0.000 0.834 43 D CB 1.012 41.937 40.800 0.209 0.000 1.100 43 D HN 0.524 nan 8.370 nan 0.000 0.486 44 C N 2.774 122.188 119.300 0.190 0.000 2.973 44 C HA 1.047 5.546 4.460 0.064 0.000 0.329 44 C C -0.424 174.519 174.990 -0.079 0.000 1.327 44 C CA -0.590 58.524 59.018 0.160 0.000 1.632 44 C CB 1.008 28.814 27.740 0.110 0.000 2.098 44 C HN 0.802 nan 8.230 nan 0.000 0.469 45 A N -0.794 121.852 122.820 -0.291 0.000 2.594 45 A HA 0.582 4.941 4.320 0.064 0.000 0.296 45 A C -0.075 177.346 177.584 -0.270 0.000 1.061 45 A CA -0.253 51.484 52.037 -0.501 0.000 0.689 45 A CB 0.206 18.503 19.000 -1.172 0.000 1.280 45 A HN 1.074 nan 8.150 nan 0.000 0.406 46 H N 1.399 120.371 119.070 -0.163 0.000 2.352 46 H HA -0.116 4.478 4.556 0.064 0.000 0.299 46 H C 1.596 176.807 175.328 -0.195 0.000 1.097 46 H CA 3.119 59.110 56.048 -0.094 0.000 1.311 46 H CB 0.307 30.044 29.762 -0.042 0.000 1.377 46 H HN 0.467 nan 8.280 nan 0.000 0.504 47 V N 0.217 119.840 119.914 -0.486 0.000 2.913 47 V HA -0.199 3.960 4.120 0.064 0.000 0.260 47 V C 1.246 177.212 176.094 -0.213 0.000 1.098 47 V CA 1.262 63.052 62.300 -0.850 0.000 1.121 47 V CB -0.797 30.220 31.823 -1.343 0.000 0.714 47 V HN 0.511 nan 8.190 nan 0.000 0.487 48 Y N 0.328 120.581 120.300 -0.078 0.000 2.509 48 Y HA 0.054 4.642 4.550 0.064 0.000 0.293 48 Y C 1.864 177.802 175.900 0.064 0.000 1.133 48 Y CA 0.016 58.168 58.100 0.087 0.000 1.283 48 Y CB -0.824 37.734 38.460 0.163 0.000 1.001 48 Y HN 0.474 nan 8.280 nan 0.000 0.555 49 Q N -0.116 119.759 119.800 0.125 0.000 2.489 49 Q HA -0.250 4.129 4.340 0.064 0.000 0.259 49 Q C -0.109 175.954 176.000 0.105 0.000 0.934 49 Q CA 0.812 56.669 55.803 0.089 0.000 1.131 49 Q CB -2.055 26.758 28.738 0.125 0.000 1.472 49 Q HN 0.671 nan 8.270 nan 0.000 0.560 50 N N -1.672 117.107 118.700 0.131 0.000 2.240 50 N HA 0.097 4.876 4.740 0.064 0.000 0.240 50 N C 0.524 176.097 175.510 0.104 0.000 1.277 50 N CA -0.070 53.048 53.050 0.112 0.000 0.873 50 N CB 0.329 38.886 38.487 0.117 0.000 1.222 50 N HN 0.204 nan 8.380 nan 0.000 0.507 51 E N 0.425 120.688 120.200 0.104 0.000 2.150 51 E HA -0.159 4.230 4.350 0.064 0.000 0.193 51 E C 0.985 177.624 176.600 0.065 0.000 0.985 51 E CA 0.773 57.227 56.400 0.090 0.000 0.814 51 E CB -0.040 29.717 29.700 0.096 0.000 0.752 51 E HN 0.347 nan 8.360 nan 0.000 0.466 52 N N 1.351 120.090 118.700 0.064 0.000 2.069 52 N HA -0.200 4.578 4.740 0.064 0.000 0.191 52 N C 1.465 176.995 175.510 0.034 0.000 1.031 52 N CA 1.535 54.612 53.050 0.045 0.000 0.852 52 N CB 0.061 38.577 38.487 0.047 0.000 1.018 52 N HN 0.062 nan 8.380 nan 0.000 0.423 53 E N -0.658 119.566 120.200 0.039 0.000 2.107 53 E HA -0.030 4.359 4.350 0.064 0.000 0.191 53 E C 2.073 178.688 176.600 0.025 0.000 0.982 53 E CA 0.582 56.999 56.400 0.029 0.000 0.809 53 E CB -0.189 29.529 29.700 0.030 0.000 0.756 53 E HN 0.117 nan 8.360 nan 0.000 0.459 54 V N 0.669 120.606 119.914 0.037 0.000 2.287 54 V HA -0.237 3.922 4.120 0.064 0.000 0.248 54 V C 2.269 178.373 176.094 0.017 0.000 1.053 54 V CA 2.092 64.411 62.300 0.032 0.000 1.027 54 V CB -1.114 30.742 31.823 0.055 0.000 0.646 54 V HN 0.457 nan 8.190 nan 0.000 0.447 55 G N -0.395 108.414 108.800 0.016 0.000 2.422 55 G HA2 -0.201 3.798 3.960 0.064 0.000 0.218 55 G HA3 -0.201 3.798 3.960 0.064 0.000 0.218 55 G C 1.668 176.565 174.900 -0.004 0.000 1.146 55 G CA 1.142 46.242 45.100 -0.000 0.000 0.769 55 G HN 0.384 nan 8.290 nan 0.000 0.547 56 V N 1.552 121.467 119.914 0.002 0.000 2.332 56 V HA -0.196 3.963 4.120 0.064 0.000 0.248 56 V C 3.322 179.413 176.094 -0.004 0.000 1.055 56 V CA 2.132 64.432 62.300 -0.001 0.000 1.038 56 V CB -0.894 30.931 31.823 0.003 0.000 0.651 56 V HN 0.490 nan 8.190 nan 0.000 0.450 57 A N -0.129 122.689 122.820 -0.004 0.000 1.877 57 A HA -0.174 4.185 4.320 0.064 0.000 0.216 57 A C 2.178 179.756 177.584 -0.010 0.000 1.186 57 A CA 1.969 54.001 52.037 -0.008 0.000 0.620 57 A CB -0.550 18.444 19.000 -0.011 0.000 0.822 57 A HN 0.502 nan 8.150 nan 0.000 0.443 58 I N -0.470 120.095 120.570 -0.010 0.000 2.163 58 I HA -0.295 3.914 4.170 0.064 0.000 0.243 58 I C 2.818 178.924 176.117 -0.018 0.000 1.085 58 I CA 1.742 63.033 61.300 -0.014 0.000 1.347 58 I CB -0.338 37.650 38.000 -0.021 0.000 1.044 58 I HN 0.411 nan 8.210 nan 0.000 0.408 59 Q N 1.273 121.062 119.800 -0.019 0.000 2.084 59 Q HA -0.272 4.107 4.340 0.064 0.000 0.202 59 Q C 1.924 177.917 176.000 -0.013 0.000 0.978 59 Q CA 1.959 57.751 55.803 -0.019 0.000 0.844 59 Q CB -0.210 28.518 28.738 -0.017 0.000 0.898 59 Q HN 0.435 nan 8.270 nan 0.000 0.426 60 E N 0.294 120.488 120.200 -0.010 0.000 2.072 60 E HA -0.117 4.272 4.350 0.064 0.000 0.191 60 E C 1.749 178.345 176.600 -0.007 0.000 0.985 60 E CA 1.259 57.654 56.400 -0.007 0.000 0.801 60 E CB 0.039 29.735 29.700 -0.007 0.000 0.750 60 E HN 0.140 nan 8.360 nan 0.000 0.452 61 K N 0.020 120.415 120.400 -0.007 0.000 2.155 61 K HA -0.022 4.337 4.320 0.064 0.000 0.203 61 K C 2.233 178.831 176.600 -0.003 0.000 1.052 61 K CA 0.647 56.931 56.287 -0.005 0.000 0.948 61 K CB -0.316 32.181 32.500 -0.005 0.000 0.728 61 K HN 0.270 nan 8.250 nan 0.000 0.448 62 L N 0.406 121.626 121.223 -0.006 0.000 2.027 62 L HA -0.113 4.266 4.340 0.064 0.000 0.206 62 L C 2.807 179.675 176.870 -0.004 0.000 1.074 62 L CA 1.182 56.018 54.840 -0.005 0.000 0.745 62 L CB -0.399 41.652 42.059 -0.013 0.000 0.898 62 L HN 0.163 nan 8.230 nan 0.000 0.433 63 R N 0.794 121.291 120.500 -0.005 0.000 2.081 63 R HA -0.188 4.190 4.340 0.064 0.000 0.235 63 R C 1.812 178.111 176.300 -0.002 0.000 1.131 63 R CA 1.760 57.858 56.100 -0.004 0.000 0.960 63 R CB -0.072 30.226 30.300 -0.005 0.000 0.856 63 R HN 0.461 nan 8.270 nan 0.000 0.436 64 E N 0.332 120.531 120.200 -0.002 0.000 2.502 64 E HA -0.071 4.317 4.350 0.064 0.000 0.194 64 E C -0.153 176.447 176.600 0.001 0.000 1.062 64 E CA 0.132 56.532 56.400 -0.001 0.000 0.867 64 E CB 0.256 29.955 29.700 -0.001 0.000 0.888 64 E HN 0.331 nan 8.360 nan 0.000 0.510 65 Q N -0.783 119.017 119.800 0.001 0.000 2.502 65 Q HA -0.190 4.189 4.340 0.064 0.000 0.273 65 Q C 0.934 176.937 176.000 0.004 0.000 1.127 65 Q CA 0.272 56.077 55.803 0.004 0.000 0.952 65 Q CB -2.087 26.654 28.738 0.004 0.000 1.333 65 Q HN 0.216 nan 8.270 nan 0.000 0.494 66 V N -1.237 118.679 119.914 0.003 0.000 2.515 66 V HA -0.090 4.069 4.120 0.064 0.000 0.250 66 V C 1.013 177.111 176.094 0.007 0.000 1.058 66 V CA 1.755 64.057 62.300 0.003 0.000 1.064 66 V CB 0.298 32.121 31.823 -0.000 0.000 0.675 66 V HN 0.287 nan 8.190 nan 0.000 0.461 67 V N -1.278 118.642 119.914 0.009 0.000 3.147 67 V HA 0.390 4.548 4.120 0.064 0.000 0.306 67 V C -0.744 175.360 176.094 0.017 0.000 1.209 67 V CA -1.372 60.938 62.300 0.017 0.000 1.023 67 V CB 2.509 34.345 31.823 0.022 0.000 1.059 67 V HN 0.162 nan 8.190 nan 0.000 0.435 68 K N 0.615 121.029 120.400 0.024 0.000 2.118 68 K HA 0.509 4.867 4.320 0.064 0.000 0.254 68 K C 0.733 177.352 176.600 0.032 0.000 0.961 68 K CA -0.844 55.459 56.287 0.025 0.000 0.876 68 K CB 1.568 34.085 32.500 0.029 0.000 1.077 68 K HN 0.545 nan 8.250 nan 0.000 0.440 69 R N 2.093 122.611 120.500 0.030 0.000 2.105 69 R HA -0.172 4.206 4.340 0.064 0.000 0.239 69 R C 1.632 177.978 176.300 0.077 0.000 1.135 69 R CA 2.032 58.149 56.100 0.027 0.000 0.967 69 R CB -0.182 30.130 30.300 0.021 0.000 0.861 69 R HN 0.758 nan 8.270 nan 0.000 0.442 70 E N 0.410 120.667 120.200 0.096 0.000 2.265 70 E HA -0.213 4.175 4.350 0.064 0.000 0.196 70 E C 1.025 177.688 176.600 0.104 0.000 0.996 70 E CA 1.447 57.914 56.400 0.112 0.000 0.832 70 E CB -0.236 29.510 29.700 0.076 0.000 0.756 70 E HN 0.602 nan 8.360 nan 0.000 0.491 71 E N 0.500 120.752 120.200 0.086 0.000 2.371 71 E HA 0.149 4.538 4.350 0.064 0.000 0.194 71 E C 0.513 177.187 176.600 0.122 0.000 1.012 71 E CA -0.078 56.378 56.400 0.092 0.000 0.860 71 E CB 0.245 29.985 29.700 0.066 0.000 0.811 71 E HN 0.208 nan 8.360 nan 0.000 0.502 72 L N 0.620 121.909 121.223 0.110 0.000 2.379 72 L HA 0.328 4.707 4.340 0.064 0.000 0.269 72 L C -0.542 176.427 176.870 0.165 0.000 1.084 72 L CA -0.644 54.273 54.840 0.128 0.000 0.802 72 L CB 0.778 42.870 42.059 0.056 0.000 1.175 72 L HN -0.031 nan 8.230 nan 0.000 0.448 73 F N 3.843 123.835 119.950 0.070 0.000 2.646 73 F HA 0.465 5.031 4.527 0.065 0.000 0.364 73 F C -0.655 175.178 175.800 0.055 0.000 1.137 73 F CA -0.652 57.367 58.000 0.032 0.000 1.085 73 F CB 0.666 39.647 39.000 -0.031 0.000 1.331 73 F HN 0.070 nan 8.300 nan 0.000 0.472 74 I N 6.584 127.076 120.570 -0.129 0.000 2.354 74 I HA 0.422 4.630 4.170 0.064 0.000 0.292 74 I C -0.444 175.642 176.117 -0.052 0.000 0.989 74 I CA -0.954 60.339 61.300 -0.013 0.000 1.188 74 I CB 1.251 39.203 38.000 -0.079 0.000 1.342 74 I HN 0.119 nan 8.210 nan 0.000 0.457 75 V N 5.191 125.178 119.914 0.123 0.000 2.555 75 V HA 0.653 4.812 4.120 0.064 0.000 0.302 75 V C 0.158 176.322 176.094 0.118 0.000 1.038 75 V CA -0.326 62.056 62.300 0.137 0.000 0.887 75 V CB 1.880 33.862 31.823 0.264 0.000 0.991 75 V HN 0.913 nan 8.190 nan 0.000 0.434 76 S N 3.578 119.360 115.700 0.136 0.000 2.806 76 S HA 0.783 5.291 4.470 0.064 0.000 0.306 76 S C -1.494 173.148 174.600 0.071 0.000 1.167 76 S CA -0.815 57.460 58.200 0.126 0.000 0.847 76 S CB 2.061 65.360 63.200 0.165 0.000 1.216 76 S HN 0.720 nan 8.310 nan 0.000 0.532 77 K N 1.046 121.412 120.400 -0.057 0.000 2.501 77 K HA 0.439 4.798 4.320 0.064 0.000 0.252 77 K C -1.731 174.731 176.600 -0.230 0.000 0.934 77 K CA -0.757 55.332 56.287 -0.330 0.000 0.797 77 K CB 1.951 34.175 32.500 -0.459 0.000 1.270 77 K HN 0.433 nan 8.250 nan 0.000 0.431 78 L N 3.520 124.448 121.223 -0.492 0.000 2.369 78 L HA 0.223 4.601 4.340 0.064 0.000 0.279 78 L C -0.234 176.737 176.870 0.169 0.000 1.108 78 L CA -0.014 54.728 54.840 -0.163 0.000 0.852 78 L CB 0.202 42.075 42.059 -0.310 0.000 1.169 78 L HN 0.642 nan 8.230 nan 0.000 0.452 79 W N 5.752 127.146 121.300 0.156 0.000 2.093 79 W HA 0.082 4.780 4.660 0.064 0.000 0.352 79 W C 0.817 177.397 176.519 0.101 0.000 1.294 79 W CA -0.866 56.556 57.345 0.128 0.000 1.290 79 W CB 1.272 30.780 29.460 0.079 0.000 1.149 79 W HN 0.652 nan 8.180 nan 0.000 0.606 80 C N 1.256 119.446 119.300 -1.849 0.000 2.419 80 C HA -0.195 4.304 4.460 0.064 0.000 0.281 80 C C 2.468 176.823 174.990 -1.058 0.000 1.336 80 C CA 1.816 59.760 59.018 -1.790 0.000 1.770 80 C CB -1.782 24.147 27.740 -3.018 0.000 1.929 80 C HN 0.729 nan 8.230 nan 0.000 0.509 81 T N -3.331 110.856 114.554 -0.612 0.000 3.194 81 T HA 0.021 4.410 4.350 0.064 0.000 0.251 81 T C 0.472 174.911 174.700 -0.435 0.000 1.132 81 T CA 0.661 62.563 62.100 -0.330 0.000 1.028 81 T CB -0.563 68.225 68.868 -0.134 0.000 0.976 81 T HN 0.634 nan 8.240 nan 0.000 0.535 82 Y N 0.025 120.352 120.300 0.046 0.000 2.716 82 Y HA 0.335 4.924 4.550 0.064 0.000 0.260 82 Y C 0.680 176.670 175.900 0.151 0.000 1.141 82 Y CA -1.289 56.879 58.100 0.112 0.000 1.168 82 Y CB -0.226 38.309 38.460 0.124 0.000 1.189 82 Y HN 0.446 nan 8.280 nan 0.000 0.549 83 H N 1.277 120.354 119.070 0.013 0.000 2.970 83 H HA 0.271 4.865 4.556 0.064 0.000 0.226 83 H C -0.470 174.877 175.328 0.031 0.000 1.909 83 H CA 0.023 56.076 56.048 0.008 0.000 1.388 83 H CB -0.047 29.686 29.762 -0.048 0.000 1.773 83 H HN 0.325 nan 8.280 nan 0.000 0.559 84 E N 0.764 121.051 120.200 0.145 0.000 2.321 84 E HA 0.075 4.464 4.350 0.064 0.000 0.281 84 E C 0.489 177.137 176.600 0.080 0.000 0.910 84 E CA -0.634 55.827 56.400 0.101 0.000 0.770 84 E CB 1.963 31.719 29.700 0.094 0.000 1.225 84 E HN 0.179 nan 8.360 nan 0.000 0.417 85 K N 1.752 122.186 120.400 0.057 0.000 2.059 85 K HA -0.171 4.187 4.320 0.064 0.000 0.212 85 K C 1.438 178.063 176.600 0.041 0.000 1.050 85 K CA 2.035 58.346 56.287 0.039 0.000 0.927 85 K CB -0.217 32.302 32.500 0.032 0.000 0.714 85 K HN 0.643 nan 8.250 nan 0.000 0.447 86 G N -0.105 108.725 108.800 0.049 0.000 2.848 86 G HA2 -0.017 3.982 3.960 0.064 0.000 0.208 86 G HA3 -0.017 3.982 3.960 0.064 0.000 0.208 86 G C 1.140 176.081 174.900 0.069 0.000 1.152 86 G CA 0.111 45.240 45.100 0.049 0.000 0.789 86 G HN 0.224 nan 8.290 nan 0.000 0.531 87 L N -0.475 120.808 121.223 0.099 0.000 2.642 87 L HA 0.167 4.546 4.340 0.064 0.000 0.233 87 L C 2.489 179.441 176.870 0.137 0.000 1.077 87 L CA -0.076 54.857 54.840 0.155 0.000 0.879 87 L CB 0.197 42.408 42.059 0.253 0.000 1.151 87 L HN -0.022 nan 8.230 nan 0.000 0.495 88 V N 0.840 120.814 119.914 0.101 0.000 2.295 88 V HA -0.318 3.841 4.120 0.064 0.000 0.246 88 V C 2.601 178.714 176.094 0.031 0.000 1.049 88 V CA 2.043 64.393 62.300 0.083 0.000 1.024 88 V CB -0.429 31.425 31.823 0.052 0.000 0.648 88 V HN 0.418 nan 8.190 nan 0.000 0.447 89 K N 0.085 120.486 120.400 0.002 0.000 2.026 89 K HA -0.155 4.203 4.320 0.064 0.000 0.208 89 K C 2.167 178.728 176.600 -0.064 0.000 1.048 89 K CA 1.680 57.942 56.287 -0.041 0.000 0.929 89 K CB -0.613 31.866 32.500 -0.034 0.000 0.713 89 K HN 0.503 nan 8.250 nan 0.000 0.439 90 G N 0.271 109.050 108.800 -0.034 0.000 2.422 90 G HA2 -0.237 3.761 3.960 0.064 0.000 0.218 90 G HA3 -0.237 3.761 3.960 0.064 0.000 0.218 90 G C 1.535 176.358 174.900 -0.127 0.000 1.146 90 G CA 0.889 45.959 45.100 -0.051 0.000 0.769 90 G HN 0.439 nan 8.290 nan 0.000 0.547 91 A N -0.043 122.674 122.820 -0.171 0.000 1.902 91 A HA -0.117 4.241 4.320 0.064 0.000 0.217 91 A C 2.589 180.016 177.584 -0.261 0.000 1.181 91 A CA 1.801 53.605 52.037 -0.390 0.000 0.623 91 A CB -1.226 17.474 19.000 -0.499 0.000 0.818 91 A HN 0.500 nan 8.150 nan 0.000 0.443 92 C N -0.484 118.697 119.300 -0.199 0.000 2.429 92 C HA -0.138 4.361 4.460 0.064 0.000 0.277 92 C C 2.814 177.615 174.990 -0.316 0.000 1.262 92 C CA 1.631 60.396 59.018 -0.422 0.000 1.733 92 C CB -1.469 25.953 27.740 -0.529 0.000 2.010 92 C HN 0.693 nan 8.230 nan 0.000 0.483 93 Q N 0.225 119.899 119.800 -0.211 0.000 2.124 93 Q HA -0.204 4.174 4.340 0.064 0.000 0.202 93 Q C 2.191 178.112 176.000 -0.132 0.000 0.977 93 Q CA 1.744 57.454 55.803 -0.154 0.000 0.850 93 Q CB -0.201 28.473 28.738 -0.106 0.000 0.901 93 Q HN 0.553 nan 8.270 nan 0.000 0.429 94 K N 0.604 120.915 120.400 -0.147 0.000 2.057 94 K HA -0.106 4.253 4.320 0.064 0.000 0.207 94 K C 1.928 178.477 176.600 -0.085 0.000 1.049 94 K CA 1.845 58.063 56.287 -0.114 0.000 0.931 94 K CB -0.635 31.761 32.500 -0.173 0.000 0.714 94 K HN 0.026 nan 8.250 nan 0.000 0.440 95 T N 1.371 115.850 114.554 -0.124 0.000 2.746 95 T HA -0.079 4.309 4.350 0.064 0.000 0.267 95 T C 1.694 176.345 174.700 -0.082 0.000 1.039 95 T CA 1.575 63.638 62.100 -0.062 0.000 1.142 95 T CB -0.220 68.613 68.868 -0.058 0.000 0.866 95 T HN 0.139 nan 8.240 nan 0.000 0.444 96 L N 0.608 121.749 121.223 -0.137 0.000 2.042 96 L HA -0.125 4.253 4.340 0.064 0.000 0.210 96 L C 2.862 179.682 176.870 -0.083 0.000 1.076 96 L CA 1.224 55.987 54.840 -0.128 0.000 0.749 96 L CB -0.605 41.366 42.059 -0.146 0.000 0.893 96 L HN 0.277 nan 8.230 nan 0.000 0.432 97 S N -0.421 115.239 115.700 -0.066 0.000 2.368 97 S HA -0.201 4.308 4.470 0.064 0.000 0.225 97 S C 1.624 176.212 174.600 -0.020 0.000 1.030 97 S CA 1.628 59.804 58.200 -0.039 0.000 0.999 97 S CB -0.189 62.994 63.200 -0.028 0.000 0.844 97 S HN 0.395 nan 8.310 nan 0.000 0.459 98 D N 1.217 121.615 120.400 -0.004 0.000 2.117 98 D HA -0.011 4.668 4.640 0.064 0.000 0.198 98 D C 1.723 178.026 176.300 0.006 0.000 0.982 98 D CA 0.915 54.927 54.000 0.020 0.000 0.828 98 D CB -0.374 40.462 40.800 0.059 0.000 0.967 98 D HN 0.392 nan 8.370 nan 0.000 0.464 99 L N -0.283 120.933 121.223 -0.013 0.000 2.610 99 L HA -0.016 4.362 4.340 0.064 0.000 0.232 99 L C 0.187 177.030 176.870 -0.045 0.000 1.149 99 L CA 0.133 54.957 54.840 -0.026 0.000 0.872 99 L CB -0.112 41.922 42.059 -0.043 0.000 0.992 99 L HN -0.058 nan 8.230 nan 0.000 0.447 100 K N 0.112 120.485 120.400 -0.046 0.000 3.167 100 K HA -0.123 4.236 4.320 0.064 0.000 0.272 100 K C -0.905 175.645 176.600 -0.083 0.000 1.137 100 K CA 0.681 56.937 56.287 -0.051 0.000 0.800 100 K CB -1.706 30.772 32.500 -0.037 0.000 1.253 100 K HN 0.218 nan 8.250 nan 0.000 0.497 101 L N -0.483 120.675 121.223 -0.109 0.000 2.333 101 L HA 0.455 4.834 4.340 0.064 0.000 0.263 101 L C 0.847 177.634 176.870 -0.138 0.000 1.014 101 L CA -0.837 53.903 54.840 -0.168 0.000 0.820 101 L CB 1.763 43.673 42.059 -0.248 0.000 1.352 101 L HN 0.123 nan 8.230 nan 0.000 0.421 102 D N -1.076 119.248 120.400 -0.128 0.000 2.369 102 D HA 0.091 4.770 4.640 0.064 0.000 0.211 102 D C -0.465 175.873 176.300 0.062 0.000 1.077 102 D CA 0.250 54.234 54.000 -0.026 0.000 0.842 102 D CB 0.173 40.995 40.800 0.037 0.000 0.947 102 D HN 0.391 nan 8.370 nan 0.000 0.509 103 Y N -2.420 117.812 120.300 -0.114 0.000 2.641 103 Y HA 0.574 5.162 4.550 0.064 0.000 0.333 103 Y C -1.951 173.851 175.900 -0.164 0.000 1.174 103 Y CA -1.741 56.271 58.100 -0.146 0.000 1.057 103 Y CB 0.506 38.882 38.460 -0.139 0.000 1.322 103 Y HN -0.229 nan 8.280 nan 0.000 0.457 104 L N 2.851 124.020 121.223 -0.090 0.000 2.334 104 L HA 0.396 4.775 4.340 0.064 0.000 0.275 104 L C 0.831 177.667 176.870 -0.057 0.000 1.036 104 L CA -0.088 54.655 54.840 -0.161 0.000 0.807 104 L CB 1.217 43.181 42.059 -0.158 0.000 1.231 104 L HN 0.916 nan 8.230 nan 0.000 0.438 105 D N 1.443 121.682 120.400 -0.269 0.000 2.183 105 D HA -0.027 4.652 4.640 0.064 0.000 0.203 105 D C 0.028 176.072 176.300 -0.426 0.000 0.969 105 D CA 1.234 54.924 54.000 -0.516 0.000 0.842 105 D CB 0.601 40.553 40.800 -1.413 0.000 0.957 105 D HN 0.140 nan 8.370 nan 0.000 0.484 106 L N -0.277 120.798 121.223 -0.246 0.000 2.526 106 L HA 0.328 4.707 4.340 0.064 0.000 0.263 106 L C -2.084 174.847 176.870 0.102 0.000 0.943 106 L CA -0.896 53.938 54.840 -0.011 0.000 0.859 106 L CB 2.166 44.312 42.059 0.144 0.000 1.313 106 L HN -0.229 nan 8.230 nan 0.000 0.406 107 Y N 4.979 125.243 120.300 -0.061 0.000 2.361 107 Y HA 0.753 5.341 4.550 0.064 0.000 0.337 107 Y C -1.520 174.353 175.900 -0.045 0.000 0.965 107 Y CA -1.015 57.045 58.100 -0.067 0.000 1.091 107 Y CB 1.549 39.951 38.460 -0.097 0.000 1.182 107 Y HN 0.581 nan 8.280 nan 0.000 0.450 108 L N 6.598 127.647 121.223 -0.291 0.000 2.334 108 L HA 0.535 4.914 4.340 0.064 0.000 0.276 108 L C -0.389 176.263 176.870 -0.362 0.000 1.014 108 L CA -1.092 53.601 54.840 -0.245 0.000 0.815 108 L CB 2.029 43.980 42.059 -0.181 0.000 1.268 108 L HN 0.531 nan 8.230 nan 0.000 0.428 109 I N 1.792 122.245 120.570 -0.194 0.000 2.505 109 I HA -0.061 4.147 4.170 0.064 0.000 0.287 109 I C 1.316 177.447 176.117 0.023 0.000 1.104 109 I CA 0.201 61.445 61.300 -0.093 0.000 1.387 109 I CB 0.436 38.453 38.000 0.027 0.000 1.404 109 I HN 0.720 nan 8.210 nan 0.000 0.528 110 H N 5.785 124.818 119.070 -0.062 0.000 2.353 110 H HA -0.067 4.528 4.556 0.065 0.000 0.300 110 H C -0.299 174.869 175.328 -0.267 0.000 1.090 110 H CA 1.218 57.209 56.048 -0.094 0.000 1.327 110 H CB 0.431 30.249 29.762 0.093 0.000 1.383 110 H HN 0.540 nan 8.280 nan 0.000 0.508 111 W N -1.549 119.790 121.300 0.064 0.000 3.083 111 W HA 0.258 4.957 4.660 0.065 0.000 0.333 111 W C -1.834 174.644 176.519 -0.068 0.000 1.217 111 W CA -2.067 55.233 57.345 -0.074 0.000 1.170 111 W CB 1.260 30.482 29.460 -0.397 0.000 1.437 111 W HN -0.172 nan 8.180 nan 0.000 0.557 112 P HA -0.042 nan 4.420 nan 0.000 0.233 112 P C 0.503 177.660 177.300 -0.240 0.000 1.167 112 P CA 0.956 63.791 63.100 -0.442 0.000 0.770 112 P CB 0.011 31.054 31.700 -1.095 0.000 0.837 113 T N -1.597 112.716 114.554 -0.402 0.000 2.729 113 T HA 0.553 4.942 4.350 0.064 0.000 0.296 113 T C 0.673 174.824 174.700 -0.915 0.000 0.928 113 T CA -0.718 60.912 62.100 -0.782 0.000 1.045 113 T CB 1.154 69.452 68.868 -0.951 0.000 0.902 113 T HN -0.002 nan 8.240 nan 0.000 0.500 114 G N 2.803 111.287 108.800 -0.527 0.000 2.377 114 G HA2 0.575 4.574 3.960 0.064 0.000 0.299 114 G HA3 0.575 4.574 3.960 0.064 0.000 0.299 114 G C -0.973 173.902 174.900 -0.041 0.000 1.150 114 G CA -0.624 44.111 45.100 -0.610 0.000 0.847 114 G HN 0.585 nan 8.290 nan 0.000 0.501 115 F N -0.058 119.696 119.950 -0.327 0.000 2.556 115 F HA 0.508 5.074 4.527 0.064 0.000 0.327 115 F C 0.670 176.391 175.800 -0.131 0.000 1.059 115 F CA -2.120 55.767 58.000 -0.188 0.000 0.953 115 F CB 1.783 40.631 39.000 -0.254 0.000 1.227 115 F HN 0.346 nan 8.300 nan 0.000 0.478 116 K N 4.139 124.615 120.400 0.127 0.000 2.511 116 K HA 0.059 4.418 4.320 0.064 0.000 0.280 116 K C -2.443 174.177 176.600 0.033 0.000 1.008 116 K CA -0.981 55.338 56.287 0.054 0.000 1.050 116 K CB 0.209 32.729 32.500 0.032 0.000 0.889 116 K HN 0.222 nan 8.250 nan 0.000 0.484 117 P HA 0.203 nan 4.420 nan 0.000 0.272 117 P C -0.115 177.177 177.300 -0.013 0.000 1.230 117 P CA -0.080 62.991 63.100 -0.049 0.000 0.788 117 P CB 1.146 32.824 31.700 -0.037 0.000 0.949 118 G N 0.733 109.519 108.800 -0.023 0.000 2.362 118 G HA2 -0.032 3.966 3.960 0.064 0.000 0.288 118 G HA3 -0.032 3.966 3.960 0.064 0.000 0.288 118 G C 0.238 175.156 174.900 0.031 0.000 1.305 118 G CA -0.525 44.584 45.100 0.016 0.000 0.910 118 G HN 0.304 nan 8.290 nan 0.000 0.518 119 K N 0.016 120.431 120.400 0.024 0.000 2.155 119 K HA 0.043 4.401 4.320 0.064 0.000 0.203 119 K C 0.432 176.985 176.600 -0.080 0.000 1.052 119 K CA 0.773 57.056 56.287 -0.006 0.000 0.948 119 K CB 0.005 32.495 32.500 -0.018 0.000 0.728 119 K HN 0.377 nan 8.250 nan 0.000 0.448 120 E N 0.628 120.818 120.200 -0.016 0.000 2.316 120 E HA -0.000 4.389 4.350 0.064 0.000 0.275 120 E C 0.651 177.370 176.600 0.198 0.000 1.029 120 E CA 0.013 56.416 56.400 0.006 0.000 0.871 120 E CB 0.509 30.249 29.700 0.066 0.000 1.022 120 E HN 0.019 nan 8.360 nan 0.000 0.418 121 F N 0.828 120.909 119.950 0.218 0.000 2.325 121 F HA 0.008 4.574 4.527 0.065 0.000 0.299 121 F C 0.975 177.008 175.800 0.389 0.000 1.090 121 F CA 0.485 58.671 58.000 0.310 0.000 1.392 121 F CB -0.114 38.907 39.000 0.036 0.000 1.053 121 F HN 0.292 nan 8.300 nan 0.000 0.521 122 F N 1.750 121.958 119.950 0.430 0.000 2.564 122 F HA 0.336 4.901 4.527 0.064 0.000 0.361 122 F C -2.346 173.473 175.800 0.031 0.000 1.161 122 F CA -2.652 55.463 58.000 0.192 0.000 1.198 122 F CB 0.573 39.642 39.000 0.116 0.000 1.424 122 F HN -0.290 nan 8.300 nan 0.000 0.517 123 P HA 0.132 nan 4.420 nan 0.000 0.271 123 P C -0.586 176.707 177.300 -0.012 0.000 1.226 123 P CA 0.292 63.420 63.100 0.047 0.000 0.765 123 P CB 1.365 33.087 31.700 0.037 0.000 0.835 124 L N 3.123 124.346 121.223 -0.001 0.000 2.330 124 L HA 0.379 4.758 4.340 0.064 0.000 0.271 124 L C 0.830 177.683 176.870 -0.028 0.000 1.013 124 L CA -1.065 53.761 54.840 -0.024 0.000 0.816 124 L CB 1.346 43.399 42.059 -0.011 0.000 1.287 124 L HN 0.341 nan 8.230 nan 0.000 0.435 125 D N -0.408 119.969 120.400 -0.038 0.000 2.377 125 D HA -0.029 4.650 4.640 0.064 0.000 0.245 125 D C 0.696 176.982 176.300 -0.024 0.000 1.196 125 D CA -0.523 53.459 54.000 -0.031 0.000 0.962 125 D CB 0.649 41.426 40.800 -0.037 0.000 1.127 125 D HN 0.423 nan 8.370 nan 0.000 0.471 126 E N -0.338 119.850 120.200 -0.020 0.000 2.393 126 E HA -0.208 4.181 4.350 0.064 0.000 0.201 126 E C 1.131 177.719 176.600 -0.020 0.000 1.025 126 E CA 0.816 57.206 56.400 -0.017 0.000 0.856 126 E CB -0.089 29.603 29.700 -0.014 0.000 0.771 126 E HN 0.485 nan 8.360 nan 0.000 0.526 127 S N -1.849 113.836 115.700 -0.025 0.000 2.524 127 S HA 0.221 4.729 4.470 0.064 0.000 0.215 127 S C 1.289 175.868 174.600 -0.034 0.000 0.986 127 S CA 0.957 59.140 58.200 -0.028 0.000 0.911 127 S CB 0.510 63.692 63.200 -0.029 0.000 0.805 127 S HN 0.315 nan 8.310 nan 0.000 0.501 128 G N 1.395 110.174 108.800 -0.036 0.000 2.179 128 G HA2 -0.194 3.805 3.960 0.064 0.000 0.220 128 G HA3 -0.194 3.805 3.960 0.064 0.000 0.220 128 G C -0.341 174.527 174.900 -0.053 0.000 0.990 128 G CA -0.140 44.934 45.100 -0.043 0.000 0.646 128 G HN 0.552 nan 8.290 nan 0.000 0.517 129 N N 0.504 119.169 118.700 -0.057 0.000 2.530 129 N HA 0.399 5.177 4.740 0.064 0.000 0.273 129 N C 0.490 175.943 175.510 -0.094 0.000 1.173 129 N CA -0.089 52.919 53.050 -0.071 0.000 0.967 129 N CB 2.069 40.519 38.487 -0.062 0.000 1.109 129 N HN 0.261 nan 8.380 nan 0.000 0.453 130 V N 1.766 121.598 119.914 -0.137 0.000 2.872 130 V HA -0.020 4.139 4.120 0.064 0.000 0.307 130 V C -0.098 175.887 176.094 -0.181 0.000 1.072 130 V CA -0.172 61.972 62.300 -0.260 0.000 1.148 130 V CB 0.774 32.242 31.823 -0.590 0.000 0.954 130 V HN 0.345 nan 8.190 nan 0.000 0.490 131 V N 9.456 129.266 119.914 -0.173 0.000 2.368 131 V HA 0.308 4.466 4.120 0.064 0.000 0.266 131 V C -2.106 173.959 176.094 -0.049 0.000 1.045 131 V CA -1.335 60.912 62.300 -0.089 0.000 0.899 131 V CB 0.989 32.781 31.823 -0.051 0.000 1.006 131 V HN 0.852 nan 8.190 nan 0.000 0.470 132 P HA 0.207 nan 4.420 nan 0.000 0.276 132 P C -0.307 177.023 177.300 0.049 0.000 1.252 132 P CA -0.293 62.833 63.100 0.044 0.000 0.802 132 P CB 0.714 32.299 31.700 -0.193 0.000 1.035 133 S N 0.336 116.099 115.700 0.104 0.000 2.545 133 S HA 0.109 4.618 4.470 0.064 0.000 0.275 133 S C 0.342 174.966 174.600 0.040 0.000 1.299 133 S CA -0.319 57.918 58.200 0.062 0.000 1.048 133 S CB -0.367 62.870 63.200 0.062 0.000 0.938 133 S HN 0.270 nan 8.310 nan 0.000 0.496 134 D N 3.077 123.492 120.400 0.024 0.000 2.982 134 D HA 0.147 4.825 4.640 0.064 0.000 0.238 134 D C 0.163 176.489 176.300 0.043 0.000 1.168 134 D CA 0.103 54.116 54.000 0.020 0.000 0.947 134 D CB -0.487 40.319 40.800 0.011 0.000 1.147 134 D HN 0.610 nan 8.370 nan 0.000 0.450 135 T N -1.697 112.898 114.554 0.069 0.000 2.888 135 T HA 0.524 4.913 4.350 0.064 0.000 0.284 135 T C 0.143 174.907 174.700 0.106 0.000 1.017 135 T CA -1.140 61.016 62.100 0.093 0.000 1.022 135 T CB 1.737 70.684 68.868 0.132 0.000 1.013 135 T HN 0.249 nan 8.240 nan 0.000 0.465 136 N N 1.135 119.893 118.700 0.096 0.000 2.531 136 N HA 0.480 5.258 4.740 0.064 0.000 0.290 136 N C 0.137 175.715 175.510 0.113 0.000 1.257 136 N CA -1.022 52.083 53.050 0.092 0.000 0.863 136 N CB 1.488 40.011 38.487 0.061 0.000 1.320 136 N HN 0.338 nan 8.380 nan 0.000 0.538 137 I N 0.523 121.154 120.570 0.101 0.000 3.226 137 I HA 0.077 4.285 4.170 0.064 0.000 0.277 137 I C 1.897 178.119 176.117 0.175 0.000 1.243 137 I CA 0.183 61.568 61.300 0.142 0.000 1.459 137 I CB -0.290 37.785 38.000 0.126 0.000 1.093 137 I HN 0.580 nan 8.210 nan 0.000 0.453 138 L N -0.121 121.185 121.223 0.138 0.000 2.079 138 L HA -0.233 4.146 4.340 0.064 0.000 0.210 138 L C 1.935 178.909 176.870 0.173 0.000 1.081 138 L CA 1.321 56.258 54.840 0.161 0.000 0.752 138 L CB -0.836 41.282 42.059 0.098 0.000 0.896 138 L HN 0.216 nan 8.230 nan 0.000 0.433 139 D N -0.649 119.820 120.400 0.115 0.000 2.144 139 D HA -0.125 4.553 4.640 0.064 0.000 0.200 139 D C 2.200 178.545 176.300 0.076 0.000 0.978 139 D CA 1.487 55.539 54.000 0.086 0.000 0.833 139 D CB -0.198 40.641 40.800 0.065 0.000 0.961 139 D HN 0.247 nan 8.370 nan 0.000 0.470 140 T N 0.275 114.876 114.554 0.078 0.000 2.746 140 T HA -0.168 4.221 4.350 0.064 0.000 0.267 140 T C 1.652 176.378 174.700 0.044 0.000 1.039 140 T CA 0.683 62.789 62.100 0.010 0.000 1.142 140 T CB -0.273 68.525 68.868 -0.117 0.000 0.866 140 T HN 0.369 nan 8.240 nan 0.000 0.444 141 W N 1.908 123.190 121.300 -0.030 0.000 2.358 141 W HA -0.134 4.564 4.660 0.063 0.000 0.303 141 W C 2.544 179.065 176.519 0.003 0.000 1.208 141 W CA 1.153 58.487 57.345 -0.018 0.000 1.274 141 W CB -0.396 29.065 29.460 0.001 0.000 1.138 141 W HN 0.305 nan 8.180 nan 0.000 0.515 142 A N 0.879 123.713 122.820 0.023 0.000 1.940 142 A HA -0.130 4.228 4.320 0.064 0.000 0.219 142 A C 2.119 179.627 177.584 -0.126 0.000 1.176 142 A CA 2.604 54.605 52.037 -0.060 0.000 0.631 142 A CB -1.249 17.762 19.000 0.019 0.000 0.814 142 A HN 0.308 nan 8.150 nan 0.000 0.446 143 A N -0.937 121.825 122.820 -0.098 0.000 1.930 143 A HA -0.079 4.280 4.320 0.064 0.000 0.217 143 A C 2.157 179.650 177.584 -0.152 0.000 1.175 143 A CA 1.780 53.763 52.037 -0.090 0.000 0.627 143 A CB -0.448 18.526 19.000 -0.043 0.000 0.815 143 A HN 0.441 nan 8.150 nan 0.000 0.443 144 M N -0.285 119.150 119.600 -0.275 0.000 2.117 144 M HA -0.147 4.372 4.480 0.064 0.000 0.262 144 M C 1.860 177.927 176.300 -0.389 0.000 1.065 144 M CA 1.493 56.570 55.300 -0.371 0.000 1.114 144 M CB -1.476 30.726 32.600 -0.665 0.000 1.361 144 M HN 0.533 nan 8.290 nan 0.000 0.408 145 E N 0.056 119.981 120.200 -0.458 0.000 2.118 145 E HA -0.186 4.202 4.350 0.064 0.000 0.195 145 E C 1.936 178.513 176.600 -0.039 0.000 0.992 145 E CA 0.852 57.147 56.400 -0.175 0.000 0.804 145 E CB -0.059 29.563 29.700 -0.130 0.000 0.741 145 E HN 0.480 nan 8.360 nan 0.000 0.458 146 E N 0.648 120.800 120.200 -0.080 0.000 2.153 146 E HA -0.174 4.214 4.350 0.064 0.000 0.194 146 E C 2.246 178.812 176.600 -0.057 0.000 0.988 146 E CA 0.714 57.088 56.400 -0.043 0.000 0.811 146 E CB -0.124 29.548 29.700 -0.047 0.000 0.746 146 E HN 0.368 nan 8.360 nan 0.000 0.466 147 L N 0.422 121.591 121.223 -0.090 0.000 2.083 147 L HA -0.159 4.219 4.340 0.064 0.000 0.209 147 L C 2.558 179.358 176.870 -0.116 0.000 1.083 147 L CA 0.675 55.453 54.840 -0.104 0.000 0.752 147 L CB -0.579 41.412 42.059 -0.114 0.000 0.899 147 L HN -0.021 nan 8.230 nan 0.000 0.433 148 V N -0.278 119.553 119.914 -0.138 0.000 2.295 148 V HA -0.281 3.878 4.120 0.064 0.000 0.246 148 V C 1.907 177.927 176.094 -0.123 0.000 1.049 148 V CA 1.897 64.080 62.300 -0.196 0.000 1.024 148 V CB -0.502 31.082 31.823 -0.399 0.000 0.648 148 V HN 0.433 nan 8.190 nan 0.000 0.447 149 D N -0.302 120.079 120.400 -0.031 0.000 2.348 149 D HA -0.086 4.593 4.640 0.064 0.000 0.216 149 D C 1.860 178.143 176.300 -0.027 0.000 0.970 149 D CA 0.720 54.724 54.000 0.007 0.000 0.889 149 D CB 0.011 40.849 40.800 0.062 0.000 0.912 149 D HN 0.595 nan 8.370 nan 0.000 0.524 150 E N -0.742 119.428 120.200 -0.049 0.000 2.481 150 E HA 0.241 4.629 4.350 0.064 0.000 0.198 150 E C 1.160 177.721 176.600 -0.065 0.000 1.027 150 E CA 0.165 56.534 56.400 -0.051 0.000 0.900 150 E CB 0.801 30.469 29.700 -0.052 0.000 0.993 150 E HN 0.170 nan 8.360 nan 0.000 0.482 151 G N 1.217 109.967 108.800 -0.084 0.000 2.159 151 G HA2 -0.262 3.737 3.960 0.064 0.000 0.256 151 G HA3 -0.262 3.737 3.960 0.064 0.000 0.256 151 G C 0.812 175.663 174.900 -0.081 0.000 0.977 151 G CA 0.129 45.171 45.100 -0.096 0.000 0.652 151 G HN 0.196 nan 8.290 nan 0.000 0.531 152 L N 0.046 121.217 121.223 -0.088 0.000 2.240 152 L HA 0.380 4.758 4.340 0.064 0.000 0.211 152 L C 1.629 178.448 176.870 -0.085 0.000 1.106 152 L CA 1.825 56.611 54.840 -0.091 0.000 0.793 152 L CB -0.142 41.831 42.059 -0.142 0.000 0.927 152 L HN 0.942 nan 8.230 nan 0.000 0.446 153 V N -5.174 114.677 119.914 -0.105 0.000 2.925 153 V HA 0.425 4.583 4.120 0.064 0.000 0.311 153 V C 0.655 176.676 176.094 -0.120 0.000 1.104 153 V CA -0.962 61.282 62.300 -0.093 0.000 0.954 153 V CB 2.115 33.870 31.823 -0.113 0.000 1.022 153 V HN 0.017 nan 8.190 nan 0.000 0.427 154 K N 1.968 122.304 120.400 -0.107 0.000 2.262 154 K HA 0.621 4.979 4.320 0.064 0.000 0.200 154 K C 0.591 177.104 176.600 -0.145 0.000 1.049 154 K CA 1.231 57.423 56.287 -0.158 0.000 0.979 154 K CB 0.715 33.118 32.500 -0.162 0.000 0.773 154 K HN 1.039 nan 8.250 nan 0.000 0.474 155 A N 1.251 124.011 122.820 -0.100 0.000 2.572 155 A HA 0.630 4.988 4.320 0.064 0.000 0.295 155 A C -1.120 176.452 177.584 -0.020 0.000 1.072 155 A CA -0.929 51.076 52.037 -0.054 0.000 0.691 155 A CB 1.109 20.132 19.000 0.038 0.000 1.291 155 A HN 0.221 nan 8.150 nan 0.000 0.404 156 I N -1.071 119.502 120.570 0.005 0.000 2.785 156 I HA 1.000 5.208 4.170 0.064 0.000 0.302 156 I C 0.163 176.417 176.117 0.228 0.000 1.069 156 I CA -0.789 60.533 61.300 0.037 0.000 1.045 156 I CB 2.280 40.153 38.000 -0.213 0.000 1.236 156 I HN 0.954 nan 8.210 nan 0.000 0.429 157 G N 3.796 112.734 108.800 0.229 0.000 2.650 157 G HA2 0.704 4.702 3.960 0.064 0.000 0.310 157 G HA3 0.704 4.702 3.960 0.064 0.000 0.310 157 G C -1.315 173.610 174.900 0.041 0.000 1.270 157 G CA -0.775 44.437 45.100 0.186 0.000 0.810 157 G HN 0.989 nan 8.290 nan 0.000 0.493 158 I N -2.844 117.601 120.570 -0.208 0.000 3.174 158 I HA 0.905 5.113 4.170 0.064 0.000 0.313 158 I C -0.884 175.058 176.117 -0.292 0.000 1.155 158 I CA -1.105 59.892 61.300 -0.506 0.000 0.977 158 I CB 2.238 39.452 38.000 -1.311 0.000 1.248 158 I HN 0.663 nan 8.210 nan 0.000 0.453 159 S N 1.991 117.578 115.700 -0.188 0.000 2.543 159 S HA 0.418 4.926 4.470 0.064 0.000 0.271 159 S C -0.381 174.243 174.600 0.041 0.000 1.148 159 S CA -0.489 57.678 58.200 -0.056 0.000 0.914 159 S CB 0.895 64.019 63.200 -0.126 0.000 1.096 159 S HN 0.934 nan 8.310 nan 0.000 0.471 160 N N 1.171 119.878 118.700 0.012 0.000 2.741 160 N HA -0.151 4.628 4.740 0.064 0.000 0.250 160 N C -1.164 174.418 175.510 0.119 0.000 1.115 160 N CA 0.882 53.914 53.050 -0.029 0.000 0.724 160 N CB -1.434 36.655 38.487 -0.664 0.000 1.090 160 N HN 0.447 nan 8.380 nan 0.000 0.558 161 F N 1.824 121.726 119.950 -0.080 0.000 2.404 161 F HA 0.264 4.830 4.527 0.064 0.000 0.345 161 F C 1.430 177.220 175.800 -0.018 0.000 1.110 161 F CA -1.227 56.729 58.000 -0.074 0.000 1.130 161 F CB 0.681 39.633 39.000 -0.079 0.000 1.129 161 F HN 0.081 nan 8.300 nan 0.000 0.500 162 N N 0.840 119.574 118.700 0.058 0.000 2.327 162 N HA 0.014 4.793 4.740 0.064 0.000 0.257 162 N C 1.173 176.691 175.510 0.014 0.000 1.281 162 N CA -0.064 53.013 53.050 0.046 0.000 0.942 162 N CB -0.028 38.440 38.487 -0.033 0.000 1.199 162 N HN 0.637 nan 8.380 nan 0.000 0.532 163 H N -0.364 118.580 119.070 -0.211 0.000 2.319 163 H HA -0.057 4.538 4.556 0.064 0.000 0.297 163 H C 1.448 176.543 175.328 -0.388 0.000 1.097 163 H CA 2.203 58.019 56.048 -0.386 0.000 1.285 163 H CB -0.334 28.899 29.762 -0.882 0.000 1.368 163 H HN 0.521 nan 8.280 nan 0.000 0.495 164 L N -0.225 120.645 121.223 -0.587 0.000 2.141 164 L HA -0.154 4.224 4.340 0.064 0.000 0.209 164 L C 2.650 179.350 176.870 -0.284 0.000 1.094 164 L CA 1.423 55.945 54.840 -0.529 0.000 0.763 164 L CB -0.413 41.430 42.059 -0.361 0.000 0.908 164 L HN 0.423 nan 8.230 nan 0.000 0.437 165 Q N -0.701 118.996 119.800 -0.173 0.000 2.123 165 Q HA -0.127 4.251 4.340 0.064 0.000 0.199 165 Q C 2.373 178.432 176.000 0.098 0.000 0.966 165 Q CA 1.125 56.889 55.803 -0.064 0.000 0.845 165 Q CB -0.058 28.574 28.738 -0.176 0.000 0.907 165 Q HN 0.324 nan 8.270 nan 0.000 0.439 166 V N 1.375 121.356 119.914 0.112 0.000 2.255 166 V HA -0.310 3.848 4.120 0.064 0.000 0.247 166 V C 2.181 178.301 176.094 0.043 0.000 1.051 166 V CA 2.252 64.613 62.300 0.102 0.000 1.018 166 V CB -0.615 31.339 31.823 0.219 0.000 0.641 166 V HN 0.425 nan 8.190 nan 0.000 0.445 167 E N -0.366 119.825 120.200 -0.015 0.000 2.118 167 E HA -0.239 4.149 4.350 0.064 0.000 0.195 167 E C 2.306 178.872 176.600 -0.055 0.000 0.992 167 E CA 1.531 57.917 56.400 -0.024 0.000 0.804 167 E CB -0.102 29.460 29.700 -0.230 0.000 0.741 167 E HN 0.501 nan 8.360 nan 0.000 0.458 168 M N 0.119 119.671 119.600 -0.079 0.000 2.108 168 M HA -0.178 4.340 4.480 0.064 0.000 0.261 168 M C 2.401 178.661 176.300 -0.067 0.000 1.066 168 M CA 1.287 56.550 55.300 -0.062 0.000 1.107 168 M CB -0.538 32.032 32.600 -0.051 0.000 1.356 168 M HN 0.244 nan 8.290 nan 0.000 0.406 169 I N 0.463 120.968 120.570 -0.108 0.000 2.202 169 I HA -0.291 3.917 4.170 0.064 0.000 0.242 169 I C 2.369 178.359 176.117 -0.212 0.000 1.091 169 I CA 1.117 62.264 61.300 -0.254 0.000 1.368 169 I CB -0.363 37.288 38.000 -0.580 0.000 1.058 169 I HN 0.241 nan 8.210 nan 0.000 0.410 170 L N 0.510 121.648 121.223 -0.141 0.000 2.131 170 L HA -0.194 4.185 4.340 0.064 0.000 0.210 170 L C 1.473 178.318 176.870 -0.042 0.000 1.092 170 L CA 1.080 55.871 54.840 -0.081 0.000 0.759 170 L CB -0.578 41.466 42.059 -0.025 0.000 0.903 170 L HN 0.343 nan 8.230 nan 0.000 0.435 171 N N -0.027 118.652 118.700 -0.035 0.000 2.322 171 N HA -0.004 4.774 4.740 0.064 0.000 0.194 171 N C 0.385 175.885 175.510 -0.016 0.000 1.126 171 N CA 0.188 53.227 53.050 -0.018 0.000 0.845 171 N CB 0.093 38.571 38.487 -0.015 0.000 0.976 171 N HN 0.249 nan 8.380 nan 0.000 0.475 172 K N 2.329 122.716 120.400 -0.022 0.000 2.472 172 K HA 0.070 4.428 4.320 0.064 0.000 0.280 172 K C -2.479 174.130 176.600 0.015 0.000 1.028 172 K CA -1.157 55.132 56.287 0.004 0.000 1.045 172 K CB 0.493 33.007 32.500 0.024 0.000 0.902 172 K HN -0.125 nan 8.250 nan 0.000 0.478 173 P HA 0.003 nan 4.420 nan 0.000 0.264 173 P C 0.083 177.394 177.300 0.019 0.000 1.193 173 P CA 0.732 63.840 63.100 0.014 0.000 0.763 173 P CB 0.740 32.447 31.700 0.012 0.000 0.810 174 G N 2.593 111.398 108.800 0.009 0.000 2.155 174 G HA2 -0.307 3.691 3.960 0.064 0.000 0.257 174 G HA3 -0.307 3.691 3.960 0.064 0.000 0.257 174 G C 0.149 175.052 174.900 0.005 0.000 0.983 174 G CA -0.301 44.799 45.100 0.001 0.000 0.676 174 G HN 0.591 nan 8.290 nan 0.000 0.528 175 L N -0.331 120.907 121.223 0.026 0.000 2.693 175 L HA 0.125 4.504 4.340 0.064 0.000 0.292 175 L C 1.660 178.519 176.870 -0.017 0.000 1.243 175 L CA 1.759 56.632 54.840 0.054 0.000 0.903 175 L CB 0.498 42.583 42.059 0.043 0.000 1.160 175 L HN 0.358 nan 8.230 nan 0.000 0.496 176 K N 3.166 123.529 120.400 -0.061 0.000 2.286 176 K HA 0.107 4.465 4.320 0.064 0.000 0.203 176 K C -0.727 175.570 176.600 -0.505 0.000 1.078 176 K CA 0.115 56.187 56.287 -0.358 0.000 0.957 176 K CB 0.378 32.559 32.500 -0.531 0.000 1.018 176 K HN 0.510 nan 8.250 nan 0.000 0.484 177 Y N 1.624 122.035 120.300 0.184 0.000 2.361 177 Y HA 0.352 4.941 4.550 0.065 0.000 0.337 177 Y C -0.634 175.479 175.900 0.356 0.000 0.965 177 Y CA -1.232 56.987 58.100 0.198 0.000 1.091 177 Y CB 1.556 40.090 38.460 0.123 0.000 1.182 177 Y HN -0.213 nan 8.280 nan 0.000 0.450 178 K N 4.578 125.182 120.400 0.341 0.000 2.319 178 K HA 0.192 4.550 4.320 0.064 0.000 0.265 178 K C -2.420 174.351 176.600 0.286 0.000 1.000 178 K CA -1.542 54.865 56.287 0.200 0.000 0.943 178 K CB 0.086 32.633 32.500 0.079 0.000 0.950 178 K HN 0.334 nan 8.250 nan 0.000 0.485 179 P HA -0.062 nan 4.420 nan 0.000 0.268 179 P C -0.515 176.826 177.300 0.069 0.000 1.204 179 P CA 0.223 63.358 63.100 0.058 0.000 0.768 179 P CB 1.131 32.632 31.700 -0.332 0.000 0.842 180 A N 3.554 126.443 122.820 0.115 0.000 1.975 180 A HA 0.180 4.538 4.320 0.064 0.000 0.215 180 A C 0.825 178.424 177.584 0.026 0.000 1.170 180 A CA 1.138 53.216 52.037 0.067 0.000 0.656 180 A CB 0.031 19.084 19.000 0.088 0.000 0.821 180 A HN 0.443 nan 8.150 nan 0.000 0.449 181 V N 0.155 120.079 119.914 0.017 0.000 2.971 181 V HA 0.378 4.537 4.120 0.064 0.000 0.309 181 V C -1.531 174.534 176.094 -0.048 0.000 1.130 181 V CA -0.978 61.319 62.300 -0.005 0.000 0.964 181 V CB 2.060 33.900 31.823 0.028 0.000 1.029 181 V HN 0.389 nan 8.190 nan 0.000 0.427 182 N N 2.860 121.533 118.700 -0.045 0.000 2.442 182 N HA 0.309 5.088 4.740 0.064 0.000 0.274 182 N C -0.790 174.716 175.510 -0.008 0.000 1.002 182 N CA -0.369 52.648 53.050 -0.056 0.000 0.910 182 N CB 1.887 40.354 38.487 -0.034 0.000 1.244 182 N HN 0.802 nan 8.380 nan 0.000 0.492 183 Q N 4.704 124.509 119.800 0.008 0.000 2.331 183 Q HA 0.486 4.865 4.340 0.064 0.000 0.257 183 Q C -0.600 175.469 176.000 0.115 0.000 0.957 183 Q CA -0.543 55.308 55.803 0.080 0.000 0.923 183 Q CB 0.500 29.299 28.738 0.103 0.000 1.212 183 Q HN 0.737 nan 8.270 nan 0.000 0.443 184 I N -0.276 120.301 120.570 0.012 0.000 2.969 184 I HA 0.554 4.763 4.170 0.064 0.000 0.307 184 I C -0.719 174.947 176.117 -0.752 0.000 1.149 184 I CA -1.238 59.929 61.300 -0.221 0.000 1.008 184 I CB 2.103 40.030 38.000 -0.122 0.000 1.232 184 I HN 0.528 nan 8.210 nan 0.000 0.435 185 E N 2.445 121.881 120.200 -1.274 0.000 2.384 185 E HA 0.326 4.715 4.350 0.064 0.000 0.266 185 E C -1.484 174.788 176.600 -0.546 0.000 1.012 185 E CA -0.185 55.508 56.400 -1.177 0.000 0.901 185 E CB 1.072 30.296 29.700 -0.793 0.000 0.967 185 E HN 0.739 nan 8.360 nan 0.000 0.435 186 C N 5.309 124.387 119.300 -0.369 0.000 3.046 186 C HA 0.582 5.081 4.460 0.064 0.000 0.388 186 C C -1.803 173.096 174.990 -0.153 0.000 1.041 186 C CA -0.362 58.461 59.018 -0.325 0.000 1.241 186 C CB 0.072 27.686 27.740 -0.209 0.000 1.638 186 C HN 1.068 nan 8.230 nan 0.000 0.539 187 H N 2.245 121.386 119.070 0.119 0.000 2.887 187 H HA 0.472 5.066 4.556 0.063 0.000 0.290 187 H C -2.995 172.500 175.328 0.279 0.000 1.429 187 H CA -1.146 55.028 56.048 0.209 0.000 1.137 187 H CB -0.130 29.725 29.762 0.156 0.000 1.824 187 H HN 0.086 nan 8.280 nan 0.000 0.520 188 P HA -0.100 nan 4.420 nan 0.000 0.225 188 P C 0.245 177.795 177.300 0.418 0.000 1.148 188 P CA 1.334 64.584 63.100 0.250 0.000 0.779 188 P CB -0.002 31.670 31.700 -0.047 0.000 0.780 189 Y N -1.908 118.749 120.300 0.596 0.000 2.466 189 Y HA 0.359 4.949 4.550 0.067 0.000 0.272 189 Y C 0.979 177.114 175.900 0.391 0.000 1.169 189 Y CA -0.599 57.797 58.100 0.492 0.000 1.285 189 Y CB -0.144 38.623 38.460 0.511 0.000 1.078 189 Y HN -0.140 nan 8.280 nan 0.000 0.523 190 L N 0.381 121.754 121.223 0.250 0.000 2.440 190 L HA 0.269 4.648 4.340 0.064 0.000 0.261 190 L C 0.898 177.696 176.870 -0.121 0.000 1.382 190 L CA 0.082 54.895 54.840 -0.045 0.000 0.871 190 L CB 0.201 42.091 42.059 -0.282 0.000 1.052 190 L HN 0.069 nan 8.230 nan 0.000 0.509 191 T N -2.165 112.401 114.554 0.020 0.000 3.043 191 T HA 0.011 4.399 4.350 0.064 0.000 0.263 191 T C 0.698 175.368 174.700 -0.049 0.000 1.094 191 T CA 0.628 62.744 62.100 0.028 0.000 1.127 191 T CB -0.114 68.820 68.868 0.111 0.000 0.905 191 T HN 0.535 nan 8.240 nan 0.000 0.490 192 Q N 0.327 120.093 119.800 -0.057 0.000 2.494 192 Q HA -0.211 4.168 4.340 0.064 0.000 0.272 192 Q C 0.766 176.719 176.000 -0.078 0.000 1.145 192 Q CA 1.007 56.769 55.803 -0.067 0.000 0.943 192 Q CB -1.883 26.800 28.738 -0.093 0.000 1.338 192 Q HN 0.778 nan 8.270 nan 0.000 0.492 193 E N 0.695 120.843 120.200 -0.087 0.000 2.085 193 E HA -0.185 4.203 4.350 0.064 0.000 0.194 193 E C 1.607 178.110 176.600 -0.163 0.000 0.994 193 E CA 1.252 57.587 56.400 -0.110 0.000 0.801 193 E CB 0.008 29.654 29.700 -0.090 0.000 0.743 193 E HN 0.456 nan 8.360 nan 0.000 0.453 194 K N 0.477 120.712 120.400 -0.275 0.000 2.025 194 K HA -0.128 4.230 4.320 0.064 0.000 0.207 194 K C 2.285 178.714 176.600 -0.285 0.000 1.049 194 K CA 0.788 56.751 56.287 -0.540 0.000 0.933 194 K CB -0.243 31.521 32.500 -1.226 0.000 0.714 194 K HN 0.027 nan 8.250 nan 0.000 0.438 195 L N 1.715 122.920 121.223 -0.030 0.000 2.093 195 L HA -0.077 4.301 4.340 0.064 0.000 0.208 195 L C 1.948 178.909 176.870 0.151 0.000 1.085 195 L CA 1.340 56.330 54.840 0.249 0.000 0.755 195 L CB -0.236 41.984 42.059 0.268 0.000 0.904 195 L HN 0.129 nan 8.230 nan 0.000 0.435 196 I N -0.818 119.771 120.570 0.032 0.000 2.179 196 I HA -0.289 3.919 4.170 0.064 0.000 0.242 196 I C 2.566 178.682 176.117 -0.002 0.000 1.088 196 I CA 1.351 62.649 61.300 -0.003 0.000 1.357 196 I CB -0.475 37.488 38.000 -0.061 0.000 1.051 196 I HN 0.421 nan 8.210 nan 0.000 0.409 197 Q N 0.501 120.289 119.800 -0.020 0.000 2.084 197 Q HA -0.273 4.105 4.340 0.064 0.000 0.202 197 Q C 2.199 178.211 176.000 0.020 0.000 0.978 197 Q CA 1.984 57.772 55.803 -0.024 0.000 0.844 197 Q CB -0.463 28.243 28.738 -0.054 0.000 0.898 197 Q HN 0.558 nan 8.270 nan 0.000 0.426 198 Y N 0.450 120.741 120.300 -0.015 0.000 2.097 198 Y HA -0.276 4.313 4.550 0.064 0.000 0.282 198 Y C 2.579 178.510 175.900 0.052 0.000 1.152 198 Y CA 1.990 60.121 58.100 0.052 0.000 1.136 198 Y CB -0.713 37.842 38.460 0.158 0.000 0.975 198 Y HN 0.223 nan 8.280 nan 0.000 0.498 199 C N 0.559 119.881 119.300 0.037 0.000 2.432 199 C HA -0.220 4.278 4.460 0.064 0.000 0.277 199 C C 2.643 177.553 174.990 -0.133 0.000 1.249 199 C CA 1.511 60.487 59.018 -0.070 0.000 1.725 199 C CB -1.219 26.543 27.740 0.036 0.000 2.028 199 C HN 0.636 nan 8.230 nan 0.000 0.477 200 Q N 0.925 120.671 119.800 -0.089 0.000 2.124 200 Q HA -0.168 4.210 4.340 0.064 0.000 0.202 200 Q C 2.376 178.309 176.000 -0.112 0.000 0.977 200 Q CA 1.928 57.678 55.803 -0.088 0.000 0.850 200 Q CB -0.326 28.370 28.738 -0.070 0.000 0.901 200 Q HN 0.861 nan 8.270 nan 0.000 0.429 201 S N 0.260 115.875 115.700 -0.141 0.000 2.442 201 S HA -0.074 4.435 4.470 0.064 0.000 0.236 201 S C 1.517 176.011 174.600 -0.177 0.000 1.007 201 S CA 0.797 58.911 58.200 -0.143 0.000 0.965 201 S CB 0.102 63.221 63.200 -0.135 0.000 0.773 201 S HN 0.074 nan 8.310 nan 0.000 0.504 202 K N 0.673 120.926 120.400 -0.246 0.000 2.358 202 K HA 0.351 4.710 4.320 0.064 0.000 0.197 202 K C 1.304 177.825 176.600 -0.132 0.000 1.025 202 K CA 0.391 56.545 56.287 -0.221 0.000 1.104 202 K CB -0.275 32.018 32.500 -0.344 0.000 0.855 202 K HN 0.551 nan 8.250 nan 0.000 0.531 203 G N 1.618 110.354 108.800 -0.106 0.000 2.148 203 G HA2 -0.262 3.736 3.960 0.064 0.000 0.254 203 G HA3 -0.262 3.736 3.960 0.064 0.000 0.254 203 G C 0.096 174.961 174.900 -0.059 0.000 0.981 203 G CA 0.012 45.071 45.100 -0.069 0.000 0.670 203 G HN 0.302 nan 8.290 nan 0.000 0.528 204 I N 1.096 121.621 120.570 -0.075 0.000 2.342 204 I HA 0.340 4.549 4.170 0.064 0.000 0.291 204 I C 0.930 177.017 176.117 -0.049 0.000 1.010 204 I CA -0.909 60.356 61.300 -0.058 0.000 1.308 204 I CB 1.505 39.463 38.000 -0.070 0.000 1.400 204 I HN -0.124 nan 8.210 nan 0.000 0.488 205 V N 7.585 127.476 119.914 -0.037 0.000 2.614 205 V HA 0.135 4.294 4.120 0.064 0.000 0.291 205 V C 0.281 176.356 176.094 -0.031 0.000 1.049 205 V CA -0.400 61.877 62.300 -0.039 0.000 1.038 205 V CB 1.572 33.369 31.823 -0.043 0.000 0.980 205 V HN 0.377 nan 8.190 nan 0.000 0.481 206 V N 4.236 124.129 119.914 -0.034 0.000 2.427 206 V HA 0.373 4.531 4.120 0.064 0.000 0.286 206 V C 0.323 176.407 176.094 -0.016 0.000 1.034 206 V CA -0.338 61.947 62.300 -0.026 0.000 0.893 206 V CB 1.863 33.663 31.823 -0.037 0.000 0.982 206 V HN 0.967 nan 8.190 nan 0.000 0.452 207 T N 4.337 118.900 114.554 0.015 0.000 2.795 207 T HA 0.608 4.996 4.350 0.064 0.000 0.282 207 T C 0.134 174.863 174.700 0.048 0.000 0.980 207 T CA -0.236 61.897 62.100 0.054 0.000 1.012 207 T CB 1.439 70.377 68.868 0.117 0.000 0.936 207 T HN 0.877 nan 8.240 nan 0.000 0.457 208 A N 3.811 126.653 122.820 0.036 0.000 2.269 208 A HA 0.619 4.977 4.320 0.064 0.000 0.302 208 A C -0.387 177.281 177.584 0.140 0.000 1.266 208 A CA -0.669 51.376 52.037 0.014 0.000 0.894 208 A CB -0.276 18.712 19.000 -0.020 0.000 1.147 208 A HN 0.828 nan 8.150 nan 0.000 0.537 209 Y N 0.858 121.209 120.300 0.085 0.000 2.488 209 Y HA 0.577 5.165 4.550 0.063 0.000 0.325 209 Y C 0.566 176.582 175.900 0.194 0.000 1.204 209 Y CA -1.308 56.872 58.100 0.133 0.000 1.229 209 Y CB 0.485 39.020 38.460 0.126 0.000 1.274 209 Y HN 0.758 nan 8.280 nan 0.000 0.493 210 S N 1.389 117.436 115.700 0.578 0.000 3.559 210 S HA -0.131 4.378 4.470 0.064 0.000 0.369 210 S C -1.774 173.052 174.600 0.377 0.000 0.987 210 S CA 0.654 59.138 58.200 0.473 0.000 1.187 210 S CB -1.327 62.214 63.200 0.567 0.000 0.914 210 S HN 0.853 nan 8.310 nan 0.000 0.480 211 P HA -0.007 nan 4.420 nan 0.000 0.226 211 P C 0.945 178.364 177.300 0.198 0.000 1.153 211 P CA 0.747 63.999 63.100 0.253 0.000 0.777 211 P CB -0.004 31.807 31.700 0.184 0.000 0.794 212 L N -1.678 119.638 121.223 0.154 0.000 2.607 212 L HA 0.353 4.731 4.340 0.064 0.000 0.228 212 L C 1.422 178.324 176.870 0.054 0.000 1.123 212 L CA 0.487 55.380 54.840 0.087 0.000 0.890 212 L CB -0.867 41.242 42.059 0.083 0.000 1.103 212 L HN 0.050 nan 8.230 nan 0.000 0.468 213 G N 0.092 108.928 108.800 0.060 0.000 2.147 213 G HA2 -0.342 3.656 3.960 0.064 0.000 0.244 213 G HA3 -0.342 3.656 3.960 0.064 0.000 0.244 213 G C 0.512 175.551 174.900 0.232 0.000 1.005 213 G CA 0.397 45.554 45.100 0.094 0.000 0.713 213 G HN 0.332 nan 8.290 nan 0.000 0.515 214 S N -0.412 115.409 115.700 0.201 0.000 3.405 214 S HA -0.148 4.361 4.470 0.064 0.000 0.373 214 S C 0.054 174.738 174.600 0.141 0.000 0.939 214 S CA 1.025 59.334 58.200 0.182 0.000 1.295 214 S CB -0.231 63.135 63.200 0.276 0.000 0.919 214 S HN 0.669 nan 8.310 nan 0.000 0.535 215 P HA -0.007 nan 4.420 nan 0.000 0.231 215 P C 0.224 177.542 177.300 0.029 0.000 1.158 215 P CA 0.568 63.713 63.100 0.075 0.000 0.763 215 P CB -0.161 31.565 31.700 0.042 0.000 0.805 216 D N 0.956 121.341 120.400 -0.024 0.000 2.383 216 D HA 0.105 4.783 4.640 0.064 0.000 0.245 216 D C 0.060 176.354 176.300 -0.011 0.000 1.263 216 D CA 0.081 54.047 54.000 -0.055 0.000 0.936 216 D CB -0.193 40.528 40.800 -0.131 0.000 1.053 216 D HN -0.076 nan 8.370 nan 0.000 0.507 217 R N 4.258 124.784 120.500 0.043 0.000 2.585 217 R HA 0.181 4.560 4.340 0.064 0.000 0.278 217 R C -1.874 174.464 176.300 0.063 0.000 1.663 217 R CA -1.416 54.760 56.100 0.126 0.000 1.592 217 R CB 1.359 31.786 30.300 0.212 0.000 1.200 217 R HN 0.256 nan 8.270 nan 0.000 0.611 218 P HA -0.184 nan 4.420 nan 0.000 0.218 218 P C 0.212 177.307 177.300 -0.341 0.000 1.146 218 P CA 1.464 64.390 63.100 -0.290 0.000 0.820 218 P CB 0.192 31.564 31.700 -0.548 0.000 0.778 219 W N -0.495 120.832 121.300 0.044 0.000 2.678 219 W HA 0.478 5.177 4.660 0.064 0.000 0.282 219 W C 1.017 177.570 176.519 0.056 0.000 1.137 219 W CA 0.575 57.948 57.345 0.048 0.000 1.515 219 W CB -1.285 28.209 29.460 0.056 0.000 1.101 219 W HN -0.242 nan 8.180 nan 0.000 0.564 220 A N 1.629 124.732 122.820 0.472 0.000 2.610 220 A HA -0.206 4.153 4.320 0.064 0.000 0.271 220 A C -0.151 177.670 177.584 0.395 0.000 1.829 220 A CA 0.761 53.011 52.037 0.355 0.000 1.971 220 A CB -0.513 18.625 19.000 0.229 0.000 1.203 220 A HN 0.374 nan 8.150 nan 0.000 0.520 221 K N 3.329 123.916 120.400 0.312 0.000 2.270 221 K HA 0.513 4.871 4.320 0.064 0.000 0.255 221 K C -2.095 174.595 176.600 0.150 0.000 0.936 221 K CA -1.804 54.636 56.287 0.254 0.000 0.809 221 K CB 1.629 34.265 32.500 0.226 0.000 1.131 221 K HN 0.293 nan 8.250 nan 0.000 0.427 222 P HA -0.391 nan 4.420 nan 0.000 0.227 222 P C 0.410 177.728 177.300 0.029 0.000 1.106 222 P CA 2.031 65.163 63.100 0.053 0.000 0.998 222 P CB 0.132 31.864 31.700 0.053 0.000 0.769 223 E N -1.108 119.109 120.200 0.028 0.000 2.136 223 E HA -0.186 4.203 4.350 0.064 0.000 0.202 223 E C 0.449 177.034 176.600 -0.024 0.000 1.019 223 E CA 1.096 57.504 56.400 0.014 0.000 0.819 223 E CB -0.916 28.811 29.700 0.045 0.000 0.739 223 E HN 0.394 nan 8.360 nan 0.000 0.458 224 D N 1.821 122.220 120.400 -0.001 0.000 2.382 224 D HA 0.091 4.769 4.640 0.064 0.000 0.240 224 D C -1.876 174.258 176.300 -0.277 0.000 1.146 224 D CA -1.360 52.583 54.000 -0.095 0.000 0.897 224 D CB 0.074 40.928 40.800 0.090 0.000 1.197 224 D HN 0.036 nan 8.370 nan 0.000 0.432 225 P HA 0.071 nan 4.420 nan 0.000 0.272 225 P C -0.723 176.360 177.300 -0.362 0.000 1.223 225 P CA -0.363 62.407 63.100 -0.551 0.000 0.784 225 P CB 0.779 31.896 31.700 -0.973 0.000 0.923 226 S N 1.610 117.255 115.700 -0.091 0.000 2.746 226 S HA 0.261 4.769 4.470 0.064 0.000 0.273 226 S C 1.118 175.732 174.600 0.024 0.000 1.172 226 S CA -0.723 57.463 58.200 -0.024 0.000 1.116 226 S CB -0.233 62.947 63.200 -0.035 0.000 1.057 226 S HN 0.320 nan 8.310 nan 0.000 0.483 227 L N 4.208 125.400 121.223 -0.051 0.000 2.042 227 L HA -0.106 4.272 4.340 0.064 0.000 0.210 227 L C 2.081 178.894 176.870 -0.095 0.000 1.076 227 L CA 1.511 56.234 54.840 -0.195 0.000 0.749 227 L CB -0.339 41.536 42.059 -0.307 0.000 0.893 227 L HN 0.648 nan 8.230 nan 0.000 0.432 228 L N -0.747 120.446 121.223 -0.051 0.000 2.275 228 L HA -0.138 4.240 4.340 0.064 0.000 0.215 228 L C 1.941 178.795 176.870 -0.027 0.000 1.119 228 L CA 0.708 55.531 54.840 -0.029 0.000 0.790 228 L CB -0.226 41.827 42.059 -0.011 0.000 0.919 228 L HN 0.264 nan 8.230 nan 0.000 0.443 229 E N -0.956 119.228 120.200 -0.028 0.000 2.476 229 E HA 0.036 4.425 4.350 0.064 0.000 0.196 229 E C -0.060 176.520 176.600 -0.034 0.000 1.029 229 E CA 0.020 56.403 56.400 -0.027 0.000 0.896 229 E CB 0.053 29.738 29.700 -0.026 0.000 1.012 229 E HN 0.222 nan 8.360 nan 0.000 0.475 230 D N 1.985 122.363 120.400 -0.037 0.000 2.358 230 D HA 0.022 4.701 4.640 0.064 0.000 0.258 230 D C -1.666 174.595 176.300 -0.066 0.000 1.223 230 D CA -1.969 51.999 54.000 -0.053 0.000 0.886 230 D CB 1.655 42.425 40.800 -0.050 0.000 1.120 230 D HN -0.141 nan 8.370 nan 0.000 0.482 231 P HA -0.090 nan 4.420 nan 0.000 0.220 231 P C 1.116 178.387 177.300 -0.048 0.000 1.148 231 P CA 0.980 64.050 63.100 -0.051 0.000 0.803 231 P CB 0.289 31.960 31.700 -0.049 0.000 0.782 232 R N -0.614 119.832 120.500 -0.091 0.000 2.092 232 R HA -0.001 4.377 4.340 0.064 0.000 0.231 232 R C 2.343 178.664 176.300 0.034 0.000 1.119 232 R CA 1.151 57.218 56.100 -0.055 0.000 0.970 232 R CB -0.774 29.396 30.300 -0.218 0.000 0.864 232 R HN 0.254 nan 8.270 nan 0.000 0.440 233 I N 0.765 121.334 120.570 -0.002 0.000 2.333 233 I HA -0.179 4.030 4.170 0.064 0.000 0.246 233 I C 1.921 178.052 176.117 0.023 0.000 1.106 233 I CA 1.110 62.432 61.300 0.037 0.000 1.411 233 I CB -0.215 37.780 38.000 -0.009 0.000 1.082 233 I HN 0.064 nan 8.210 nan 0.000 0.420 234 K N 1.331 121.731 120.400 -0.000 0.000 2.103 234 K HA -0.160 4.199 4.320 0.064 0.000 0.207 234 K C 2.259 178.867 176.600 0.014 0.000 1.048 234 K CA 1.565 57.853 56.287 0.002 0.000 0.930 234 K CB -0.268 32.224 32.500 -0.012 0.000 0.716 234 K HN 0.324 nan 8.250 nan 0.000 0.444 235 A N 1.319 124.151 122.820 0.020 0.000 1.898 235 A HA -0.122 4.237 4.320 0.064 0.000 0.216 235 A C 2.103 179.715 177.584 0.046 0.000 1.181 235 A CA 1.169 53.220 52.037 0.024 0.000 0.620 235 A CB -0.501 18.513 19.000 0.024 0.000 0.819 235 A HN 0.166 nan 8.150 nan 0.000 0.442 236 I N -0.179 120.438 120.570 0.079 0.000 2.226 236 I HA -0.291 3.917 4.170 0.064 0.000 0.245 236 I C 2.986 179.216 176.117 0.189 0.000 1.100 236 I CA 1.027 62.411 61.300 0.141 0.000 1.374 236 I CB -0.364 37.723 38.000 0.144 0.000 1.057 236 I HN 0.362 nan 8.210 nan 0.000 0.413 237 A N 0.859 123.745 122.820 0.111 0.000 1.883 237 A HA -0.224 4.135 4.320 0.064 0.000 0.217 237 A C 2.562 180.173 177.584 0.045 0.000 1.186 237 A CA 2.089 54.170 52.037 0.073 0.000 0.624 237 A CB -0.970 18.041 19.000 0.019 0.000 0.822 237 A HN 0.439 nan 8.150 nan 0.000 0.444 238 A N -0.470 122.363 122.820 0.022 0.000 1.908 238 A HA -0.198 4.161 4.320 0.064 0.000 0.218 238 A C 2.147 179.721 177.584 -0.016 0.000 1.181 238 A CA 2.053 54.088 52.037 -0.003 0.000 0.627 238 A CB -0.489 18.507 19.000 -0.007 0.000 0.818 238 A HN 0.559 nan 8.150 nan 0.000 0.445 239 K N -1.183 119.202 120.400 -0.025 0.000 2.103 239 K HA -0.192 4.167 4.320 0.064 0.000 0.207 239 K C 1.396 177.883 176.600 -0.188 0.000 1.048 239 K CA 1.523 57.741 56.287 -0.114 0.000 0.930 239 K CB -0.233 32.169 32.500 -0.164 0.000 0.716 239 K HN 0.669 nan 8.250 nan 0.000 0.444 240 H N -0.321 118.749 119.070 -0.000 0.000 2.539 240 H HA 0.009 4.602 4.556 0.061 0.000 0.269 240 H C 0.230 175.493 175.328 -0.108 0.000 0.980 240 H CA 0.335 56.374 56.048 -0.015 0.000 1.152 240 H CB 0.116 29.904 29.762 0.042 0.000 1.407 240 H HN 0.292 nan 8.280 nan 0.000 0.564 241 N N 1.578 120.269 118.700 -0.015 0.000 2.725 241 N HA -0.174 4.605 4.740 0.064 0.000 0.251 241 N C -0.970 174.465 175.510 -0.126 0.000 1.031 241 N CA 0.510 53.527 53.050 -0.056 0.000 0.720 241 N CB -0.481 37.981 38.487 -0.041 0.000 0.930 241 N HN 0.202 nan 8.380 nan 0.000 0.543 242 K N -0.723 119.580 120.400 -0.161 0.000 2.433 242 K HA 0.562 4.920 4.320 0.064 0.000 0.252 242 K C 0.086 176.608 176.600 -0.131 0.000 1.015 242 K CA -0.404 55.733 56.287 -0.250 0.000 0.860 242 K CB 0.791 32.940 32.500 -0.585 0.000 1.359 242 K HN 0.213 nan 8.250 nan 0.000 0.452 243 T N -1.517 112.973 114.554 -0.107 0.000 2.918 243 T HA 0.141 4.529 4.350 0.064 0.000 0.283 243 T C 1.549 176.231 174.700 -0.030 0.000 1.001 243 T CA -0.419 61.652 62.100 -0.049 0.000 1.041 243 T CB 0.815 69.666 68.868 -0.029 0.000 1.028 243 T HN 0.647 nan 8.240 nan 0.000 0.511 244 T N -0.238 114.309 114.554 -0.011 0.000 2.699 244 T HA -0.208 4.181 4.350 0.064 0.000 0.268 244 T C 2.290 176.998 174.700 0.013 0.000 1.036 244 T CA 1.114 63.214 62.100 0.001 0.000 1.147 244 T CB -0.956 67.908 68.868 -0.006 0.000 0.862 244 T HN 0.755 nan 8.240 nan 0.000 0.446 245 A N 1.697 124.527 122.820 0.016 0.000 1.908 245 A HA -0.159 4.200 4.320 0.064 0.000 0.218 245 A C 2.475 180.090 177.584 0.050 0.000 1.181 245 A CA 1.783 53.842 52.037 0.037 0.000 0.627 245 A CB -0.884 18.140 19.000 0.041 0.000 0.818 245 A HN 0.664 nan 8.150 nan 0.000 0.445 246 Q N -0.623 119.196 119.800 0.032 0.000 2.124 246 Q HA -0.109 4.270 4.340 0.064 0.000 0.202 246 Q C 2.118 178.206 176.000 0.147 0.000 0.977 246 Q CA 1.574 57.407 55.803 0.050 0.000 0.850 246 Q CB -0.340 28.369 28.738 -0.049 0.000 0.901 246 Q HN 0.498 nan 8.270 nan 0.000 0.429 247 V N 1.013 121.003 119.914 0.126 0.000 2.343 247 V HA -0.257 3.901 4.120 0.064 0.000 0.247 247 V C 2.115 178.290 176.094 0.135 0.000 1.051 247 V CA 1.546 63.954 62.300 0.181 0.000 1.036 247 V CB -0.441 31.445 31.823 0.105 0.000 0.654 247 V HN 0.365 nan 8.190 nan 0.000 0.451 248 L N -0.888 120.393 121.223 0.097 0.000 2.191 248 L HA -0.145 4.233 4.340 0.064 0.000 0.212 248 L C 2.216 179.181 176.870 0.158 0.000 1.103 248 L CA 1.430 56.344 54.840 0.124 0.000 0.769 248 L CB -0.379 41.728 42.059 0.080 0.000 0.908 248 L HN 0.301 nan 8.230 nan 0.000 0.438 249 I N -0.955 119.678 120.570 0.105 0.000 2.400 249 I HA -0.177 4.032 4.170 0.064 0.000 0.248 249 I C 2.681 178.793 176.117 -0.009 0.000 1.109 249 I CA 0.477 61.807 61.300 0.050 0.000 1.425 249 I CB -0.096 37.918 38.000 0.023 0.000 1.094 249 I HN 0.123 nan 8.210 nan 0.000 0.425 250 R N 1.112 121.615 120.500 0.006 0.000 2.120 250 R HA -0.205 4.174 4.340 0.064 0.000 0.234 250 R C 2.157 178.419 176.300 -0.063 0.000 1.123 250 R CA 1.458 57.486 56.100 -0.121 0.000 0.975 250 R CB -0.809 29.361 30.300 -0.216 0.000 0.866 250 R HN 0.255 nan 8.270 nan 0.000 0.446 251 F N 2.432 122.313 119.950 -0.114 0.000 2.043 251 F HA -0.114 4.449 4.527 0.061 0.000 0.297 251 F C -1.008 174.735 175.800 -0.095 0.000 1.121 251 F CA 1.459 59.401 58.000 -0.097 0.000 1.199 251 F CB -1.203 37.769 39.000 -0.046 0.000 0.968 251 F HN 0.096 nan 8.300 nan 0.000 0.478 252 P HA -0.184 nan 4.420 nan 0.000 0.218 252 P C 1.993 179.147 177.300 -0.245 0.000 1.149 252 P CA 1.973 64.855 63.100 -0.362 0.000 0.817 252 P CB -0.383 31.198 31.700 -0.198 0.000 0.785 253 M N -0.415 119.071 119.600 -0.191 0.000 2.108 253 M HA -0.184 4.335 4.480 0.064 0.000 0.261 253 M C 2.178 178.370 176.300 -0.180 0.000 1.066 253 M CA 1.871 57.059 55.300 -0.187 0.000 1.107 253 M CB -0.922 31.530 32.600 -0.246 0.000 1.356 253 M HN -0.023 nan 8.290 nan 0.000 0.406 254 Q N -0.232 119.453 119.800 -0.192 0.000 2.482 254 Q HA -0.013 4.365 4.340 0.064 0.000 0.209 254 Q C 1.055 176.958 176.000 -0.162 0.000 0.961 254 Q CA 0.427 56.132 55.803 -0.164 0.000 0.945 254 Q CB 0.106 28.756 28.738 -0.147 0.000 1.012 254 Q HN 0.511 nan 8.270 nan 0.000 0.515 255 R N 0.418 120.793 120.500 -0.209 0.000 2.427 255 R HA 0.077 4.455 4.340 0.064 0.000 0.262 255 R C -0.022 176.186 176.300 -0.152 0.000 0.943 255 R CA -0.148 55.831 56.100 -0.202 0.000 1.081 255 R CB 0.048 30.168 30.300 -0.299 0.000 1.166 255 R HN 0.120 nan 8.270 nan 0.000 0.534 256 N N 1.100 119.721 118.700 -0.131 0.000 2.740 256 N HA -0.166 4.613 4.740 0.064 0.000 0.248 256 N C -1.198 174.252 175.510 -0.099 0.000 1.062 256 N CA 0.590 53.580 53.050 -0.101 0.000 0.704 256 N CB -1.003 37.434 38.487 -0.083 0.000 0.968 256 N HN 0.240 nan 8.380 nan 0.000 0.547 257 L N -0.764 120.390 121.223 -0.115 0.000 2.334 257 L HA 0.651 5.030 4.340 0.064 0.000 0.270 257 L C 0.727 177.558 176.870 -0.066 0.000 1.018 257 L CA -1.372 53.411 54.840 -0.094 0.000 0.811 257 L CB 1.493 43.478 42.059 -0.122 0.000 1.271 257 L HN -0.196 nan 8.230 nan 0.000 0.443 258 V N 1.708 121.605 119.914 -0.027 0.000 2.686 258 V HA 0.433 4.592 4.120 0.064 0.000 0.295 258 V C -0.078 176.040 176.094 0.041 0.000 1.057 258 V CA -0.437 61.878 62.300 0.024 0.000 1.012 258 V CB 2.045 33.906 31.823 0.063 0.000 1.006 258 V HN 0.478 nan 8.190 nan 0.000 0.477 259 V N 5.784 125.733 119.914 0.057 0.000 2.888 259 V HA 0.624 4.782 4.120 0.064 0.000 0.309 259 V C -0.631 175.510 176.094 0.078 0.000 1.114 259 V CA -0.555 61.782 62.300 0.060 0.000 0.940 259 V CB 2.093 33.926 31.823 0.018 0.000 1.021 259 V HN 0.805 nan 8.190 nan 0.000 0.426 260 I N 3.985 124.620 120.570 0.108 0.000 2.956 260 I HA 0.539 4.748 4.170 0.064 0.000 0.311 260 I C -2.593 173.610 176.117 0.143 0.000 1.436 260 I CA -1.758 59.598 61.300 0.093 0.000 0.872 260 I CB 1.286 39.331 38.000 0.075 0.000 2.099 260 I HN 0.374 nan 8.210 nan 0.000 0.624 261 P HA 0.004 nan 4.420 nan 0.000 0.268 261 P C -0.613 176.769 177.300 0.136 0.000 1.205 261 P CA 0.131 63.326 63.100 0.158 0.000 0.771 261 P CB 1.172 32.969 31.700 0.162 0.000 0.858 262 K N 2.087 122.552 120.400 0.108 0.000 2.159 262 K HA 0.484 4.842 4.320 0.064 0.000 0.266 262 K C -0.912 175.707 176.600 0.031 0.000 0.975 262 K CA -0.402 55.919 56.287 0.057 0.000 0.865 262 K CB 1.006 33.534 32.500 0.045 0.000 1.087 262 K HN 0.491 nan 8.250 nan 0.000 0.446 263 S N 2.038 117.736 115.700 -0.003 0.000 2.550 263 S HA 0.347 4.855 4.470 0.064 0.000 0.270 263 S C -0.263 174.313 174.600 -0.041 0.000 1.145 263 S CA -0.498 57.694 58.200 -0.014 0.000 0.852 263 S CB 1.183 64.390 63.200 0.013 0.000 1.119 263 S HN 0.420 nan 8.310 nan 0.000 0.465 264 V N 0.669 120.560 119.914 -0.039 0.000 3.427 264 V HA 0.463 4.621 4.120 0.064 0.000 0.305 264 V C 0.234 176.309 176.094 -0.031 0.000 1.412 264 V CA -0.015 62.260 62.300 -0.041 0.000 1.086 264 V CB 0.031 31.829 31.823 -0.042 0.000 0.964 264 V HN 0.684 nan 8.190 nan 0.000 0.439 265 T N 3.424 117.966 114.554 -0.020 0.000 2.733 265 T HA 0.392 4.780 4.350 0.064 0.000 0.294 265 T C -1.750 172.949 174.700 -0.001 0.000 0.956 265 T CA -0.742 61.352 62.100 -0.009 0.000 0.987 265 T CB 1.682 70.549 68.868 -0.003 0.000 0.920 265 T HN 0.171 nan 8.240 nan 0.000 0.470 266 P HA -0.171 nan 4.420 nan 0.000 0.216 266 P C 1.483 178.800 177.300 0.028 0.000 1.153 266 P CA 0.885 63.988 63.100 0.006 0.000 0.858 266 P CB 0.305 32.007 31.700 0.003 0.000 0.789 267 E N -0.176 120.041 120.200 0.027 0.000 2.110 267 E HA -0.211 4.178 4.350 0.064 0.000 0.193 267 E C 1.984 178.618 176.600 0.057 0.000 0.988 267 E CA 0.984 57.408 56.400 0.039 0.000 0.804 267 E CB -0.109 29.608 29.700 0.027 0.000 0.745 267 E HN 0.140 nan 8.360 nan 0.000 0.458 268 R N 0.051 120.582 120.500 0.051 0.000 2.090 268 R HA 0.003 4.382 4.340 0.064 0.000 0.228 268 R C 2.523 178.891 176.300 0.114 0.000 1.110 268 R CA 1.084 57.225 56.100 0.069 0.000 0.973 268 R CB -0.195 30.134 30.300 0.049 0.000 0.869 268 R HN 0.259 nan 8.270 nan 0.000 0.440 269 I N 0.810 121.438 120.570 0.097 0.000 2.163 269 I HA -0.318 3.890 4.170 0.064 0.000 0.243 269 I C 2.595 178.894 176.117 0.304 0.000 1.085 269 I CA 1.520 62.906 61.300 0.142 0.000 1.347 269 I CB -0.408 37.589 38.000 -0.005 0.000 1.044 269 I HN 0.205 nan 8.210 nan 0.000 0.408 270 A N -0.081 122.864 122.820 0.208 0.000 1.898 270 A HA -0.244 4.114 4.320 0.064 0.000 0.216 270 A C 2.348 180.071 177.584 0.232 0.000 1.181 270 A CA 1.663 53.837 52.037 0.229 0.000 0.620 270 A CB -0.638 18.446 19.000 0.139 0.000 0.819 270 A HN 0.453 nan 8.150 nan 0.000 0.442 271 E N 0.129 120.427 120.200 0.164 0.000 2.070 271 E HA -0.250 4.139 4.350 0.064 0.000 0.197 271 E C 1.451 178.140 176.600 0.147 0.000 1.004 271 E CA 1.576 58.050 56.400 0.125 0.000 0.805 271 E CB -0.198 29.552 29.700 0.083 0.000 0.744 271 E HN 0.554 nan 8.360 nan 0.000 0.451 272 N N -0.208 118.611 118.700 0.199 0.000 2.381 272 N HA -0.123 4.655 4.740 0.064 0.000 0.182 272 N C 1.307 176.929 175.510 0.186 0.000 1.025 272 N CA 0.546 53.714 53.050 0.197 0.000 0.888 272 N CB -0.344 38.300 38.487 0.262 0.000 0.965 272 N HN 0.174 nan 8.380 nan 0.000 0.438 273 F N 1.258 121.250 119.950 0.070 0.000 2.615 273 F HA 0.145 4.691 4.527 0.032 0.000 0.297 273 F C 0.568 176.430 175.800 0.104 0.000 1.124 273 F CA 0.404 58.382 58.000 -0.036 0.000 1.451 273 F CB 0.266 39.175 39.000 -0.151 0.000 1.103 273 F HN -0.205 nan 8.300 nan 0.000 0.569 274 K N 0.984 121.462 120.400 0.130 0.000 2.502 274 K HA 0.180 4.538 4.320 0.064 0.000 0.244 274 K C 0.421 177.052 176.600 0.052 0.000 1.249 274 K CA 0.093 56.445 56.287 0.108 0.000 1.193 274 K CB 0.159 32.719 32.500 0.101 0.000 1.674 274 K HN 0.187 nan 8.250 nan 0.000 0.302 275 V N -2.988 116.906 119.914 -0.033 0.000 3.382 275 V HA 0.197 4.356 4.120 0.064 0.000 0.296 275 V C 0.617 176.605 176.094 -0.177 0.000 1.529 275 V CA -0.149 62.119 62.300 -0.053 0.000 1.048 275 V CB -0.530 31.159 31.823 -0.224 0.000 0.878 275 V HN 0.277 nan 8.190 nan 0.000 0.442 276 F N 2.745 122.654 119.950 -0.069 0.000 2.765 276 F HA 0.312 4.862 4.527 0.038 0.000 0.302 276 F C 1.565 177.339 175.800 -0.044 0.000 1.111 276 F CA 0.610 58.546 58.000 -0.107 0.000 1.359 276 F CB 0.416 39.315 39.000 -0.168 0.000 1.097 276 F HN 0.434 nan 8.300 nan 0.000 0.577 277 D N -0.716 119.796 120.400 0.187 0.000 2.513 277 D HA 0.083 4.762 4.640 0.064 0.000 0.222 277 D C -0.048 176.390 176.300 0.230 0.000 1.210 277 D CA -0.067 54.035 54.000 0.169 0.000 0.825 277 D CB -0.661 40.231 40.800 0.154 0.000 1.037 277 D HN 0.161 nan 8.370 nan 0.000 0.506 278 F N -0.286 119.650 119.950 -0.023 0.000 2.675 278 F HA 0.821 5.390 4.527 0.069 0.000 0.324 278 F C -1.332 174.429 175.800 -0.065 0.000 1.106 278 F CA -1.319 56.667 58.000 -0.024 0.000 0.970 278 F CB 1.205 40.190 39.000 -0.024 0.000 1.385 278 F HN -0.255 nan 8.300 nan 0.000 0.489 279 E N 1.837 121.860 120.200 -0.295 0.000 2.275 279 E HA 0.465 4.854 4.350 0.064 0.000 0.270 279 E C -1.531 174.839 176.600 -0.383 0.000 0.882 279 E CA -0.810 55.336 56.400 -0.423 0.000 0.758 279 E CB 2.918 32.522 29.700 -0.160 0.000 1.195 279 E HN 0.581 nan 8.360 nan 0.000 0.419 280 L N 2.425 123.367 121.223 -0.469 0.000 2.380 280 L HA 0.207 4.586 4.340 0.064 0.000 0.273 280 L C 0.839 177.672 176.870 -0.062 0.000 1.138 280 L CA -0.299 54.389 54.840 -0.254 0.000 0.832 280 L CB 0.714 42.654 42.059 -0.198 0.000 1.124 280 L HN 0.611 nan 8.230 nan 0.000 0.454 281 S N 1.221 116.956 115.700 0.058 0.000 2.608 281 S HA 0.112 4.620 4.470 0.064 0.000 0.261 281 S C 1.141 175.751 174.600 0.017 0.000 1.314 281 S CA -0.487 57.740 58.200 0.044 0.000 0.992 281 S CB 1.316 64.560 63.200 0.074 0.000 0.935 281 S HN 0.601 nan 8.310 nan 0.000 0.564 282 S N 0.373 116.077 115.700 0.007 0.000 2.383 282 S HA -0.184 4.324 4.470 0.064 0.000 0.229 282 S C 1.956 176.558 174.600 0.004 0.000 1.030 282 S CA 1.487 59.687 58.200 0.001 0.000 1.002 282 S CB -0.617 62.580 63.200 -0.005 0.000 0.829 282 S HN 0.827 nan 8.310 nan 0.000 0.467 283 Q N 0.892 120.698 119.800 0.009 0.000 2.084 283 Q HA -0.191 4.187 4.340 0.064 0.000 0.202 283 Q C 1.246 177.244 176.000 -0.003 0.000 0.978 283 Q CA 1.578 57.382 55.803 0.002 0.000 0.844 283 Q CB -0.123 28.621 28.738 0.010 0.000 0.898 283 Q HN 0.390 nan 8.270 nan 0.000 0.426 284 D N -0.006 120.408 120.400 0.023 0.000 2.123 284 D HA -0.185 4.493 4.640 0.064 0.000 0.196 284 D C 1.931 178.209 176.300 -0.037 0.000 0.992 284 D CA 1.191 55.201 54.000 0.015 0.000 0.833 284 D CB -0.099 40.750 40.800 0.081 0.000 0.954 284 D HN 0.334 nan 8.370 nan 0.000 0.455 285 M N 0.421 120.027 119.600 0.010 0.000 2.086 285 M HA -0.097 4.422 4.480 0.064 0.000 0.261 285 M C 2.262 178.582 176.300 0.035 0.000 1.067 285 M CA 1.199 56.545 55.300 0.078 0.000 1.116 285 M CB -1.359 31.296 32.600 0.093 0.000 1.348 285 M HN -0.045 nan 8.290 nan 0.000 0.407 286 T N 0.526 115.072 114.554 -0.012 0.000 2.788 286 T HA -0.107 4.281 4.350 0.064 0.000 0.268 286 T C 1.833 176.454 174.700 -0.132 0.000 1.044 286 T CA 1.888 63.963 62.100 -0.042 0.000 1.139 286 T CB -0.315 68.534 68.868 -0.031 0.000 0.867 286 T HN 0.413 nan 8.240 nan 0.000 0.454 287 T N 2.411 116.859 114.554 -0.176 0.000 2.708 287 T HA 0.031 4.419 4.350 0.064 0.000 0.266 287 T C 1.987 176.248 174.700 -0.732 0.000 1.037 287 T CA 0.909 62.813 62.100 -0.327 0.000 1.146 287 T CB -0.469 68.285 68.868 -0.190 0.000 0.865 287 T HN 0.243 nan 8.240 nan 0.000 0.435 288 L N 0.397 121.262 121.223 -0.596 0.000 2.046 288 L HA -0.048 4.330 4.340 0.064 0.000 0.208 288 L C 2.460 178.997 176.870 -0.555 0.000 1.077 288 L CA 1.074 55.440 54.840 -0.791 0.000 0.747 288 L CB -0.595 40.846 42.059 -1.029 0.000 0.896 288 L HN 0.241 nan 8.230 nan 0.000 0.432 289 L N -0.403 120.697 121.223 -0.206 0.000 2.131 289 L HA -0.202 4.177 4.340 0.064 0.000 0.210 289 L C 2.751 179.589 176.870 -0.054 0.000 1.092 289 L CA 1.420 56.276 54.840 0.028 0.000 0.759 289 L CB -0.565 41.544 42.059 0.083 0.000 0.903 289 L HN 0.408 nan 8.230 nan 0.000 0.435 290 S N -1.271 114.303 115.700 -0.211 0.000 2.507 290 S HA -0.155 4.353 4.470 0.064 0.000 0.235 290 S C 1.568 176.209 174.600 0.069 0.000 0.988 290 S CA 0.490 58.628 58.200 -0.103 0.000 0.944 290 S CB -0.451 62.669 63.200 -0.134 0.000 0.762 290 S HN 0.394 nan 8.310 nan 0.000 0.526 291 Y N 1.993 122.346 120.300 0.089 0.000 2.529 291 Y HA 0.375 4.962 4.550 0.062 0.000 0.290 291 Y C 0.977 177.022 175.900 0.241 0.000 1.177 291 Y CA -1.631 56.567 58.100 0.163 0.000 1.305 291 Y CB -1.615 36.964 38.460 0.197 0.000 1.047 291 Y HN 0.335 nan 8.280 nan 0.000 0.522 292 N N 2.281 121.164 118.700 0.304 0.000 2.356 292 N HA -0.065 4.713 4.740 0.064 0.000 0.252 292 N C 0.822 176.466 175.510 0.223 0.000 1.241 292 N CA 0.345 53.558 53.050 0.272 0.000 0.861 292 N CB 0.406 38.993 38.487 0.166 0.000 1.075 292 N HN 0.421 nan 8.380 nan 0.000 0.461 293 R N 1.149 121.793 120.500 0.239 0.000 2.527 293 R HA 0.270 4.649 4.340 0.064 0.000 0.402 293 R C -0.446 175.966 176.300 0.188 0.000 0.933 293 R CA -0.565 55.629 56.100 0.158 0.000 1.171 293 R CB -0.426 29.915 30.300 0.069 0.000 1.612 293 R HN 0.434 nan 8.270 nan 0.000 0.546 294 N N 0.532 119.355 118.700 0.204 0.000 2.754 294 N HA -0.198 4.580 4.740 0.064 0.000 0.248 294 N C -1.338 174.303 175.510 0.218 0.000 1.093 294 N CA 1.357 54.503 53.050 0.160 0.000 0.699 294 N CB -1.333 37.220 38.487 0.111 0.000 1.016 294 N HN 0.553 nan 8.380 nan 0.000 0.552 295 W N 1.748 123.132 121.300 0.141 0.000 2.361 295 W HA 0.407 5.104 4.660 0.062 0.000 0.309 295 W C 0.042 176.698 176.519 0.228 0.000 1.122 295 W CA -0.596 56.850 57.345 0.169 0.000 1.208 295 W CB 0.664 30.230 29.460 0.175 0.000 1.246 295 W HN -0.044 nan 8.180 nan 0.000 0.490 296 R N 5.096 125.239 120.500 -0.594 0.000 2.445 296 R HA 0.307 4.686 4.340 0.064 0.000 0.308 296 R C 0.587 176.377 176.300 -0.851 0.000 0.961 296 R CA -0.740 55.033 56.100 -0.545 0.000 0.862 296 R CB 1.967 32.080 30.300 -0.312 0.000 1.144 296 R HN 0.490 nan 8.270 nan 0.000 0.447 297 V N 0.957 120.521 119.914 -0.583 0.000 2.358 297 V HA -0.181 3.978 4.120 0.064 0.000 0.246 297 V C 0.705 176.842 176.094 0.072 0.000 1.047 297 V CA 1.374 63.543 62.300 -0.219 0.000 1.035 297 V CB 0.060 31.952 31.823 0.116 0.000 0.658 297 V HN 0.784 nan 8.190 nan 0.000 0.452 298 C N 0.722 120.129 119.300 0.179 0.000 2.492 298 C HA 0.723 5.221 4.460 0.064 0.000 0.284 298 C C 1.173 176.450 174.990 0.478 0.000 1.082 298 C CA -0.438 58.809 59.018 0.382 0.000 1.555 298 C CB -0.119 27.959 27.740 0.563 0.000 1.798 298 C HN 0.491 nan 8.230 nan 0.000 0.413 299 A N 1.921 124.962 122.820 0.368 0.000 2.390 299 A HA 0.413 4.772 4.320 0.064 0.000 0.232 299 A C 0.949 178.819 177.584 0.476 0.000 1.233 299 A CA -0.093 52.230 52.037 0.476 0.000 0.907 299 A CB -0.155 19.014 19.000 0.282 0.000 0.967 299 A HN 1.031 nan 8.150 nan 0.000 0.512 300 L N -0.692 120.676 121.223 0.241 0.000 3.762 300 L HA -0.207 4.171 4.340 0.064 0.000 0.460 300 L C 0.828 177.778 176.870 0.134 0.000 1.255 300 L CA 0.350 55.191 54.840 0.000 0.000 0.783 300 L CB -1.568 40.193 42.059 -0.498 0.000 1.600 300 L HN 0.509 nan 8.230 nan 0.000 0.862 301 L N -0.592 120.688 121.223 0.096 0.000 2.265 301 L HA -0.146 4.232 4.340 0.064 0.000 0.215 301 L C 2.188 179.033 176.870 -0.042 0.000 1.117 301 L CA 1.426 56.287 54.840 0.036 0.000 0.782 301 L CB -0.352 41.722 42.059 0.026 0.000 0.914 301 L HN 0.876 nan 8.230 nan 0.000 0.441 302 S N -2.205 113.469 115.700 -0.044 0.000 2.555 302 S HA -0.092 4.416 4.470 0.064 0.000 0.230 302 S C 1.415 175.980 174.600 -0.058 0.000 0.978 302 S CA 0.316 58.477 58.200 -0.065 0.000 0.934 302 S CB -0.421 62.726 63.200 -0.088 0.000 0.766 302 S HN 0.455 nan 8.310 nan 0.000 0.533 303 C N 2.152 121.421 119.300 -0.051 0.000 3.243 303 C HA 0.303 4.802 4.460 0.064 0.000 0.286 303 C C 2.491 177.369 174.990 -0.187 0.000 1.373 303 C CA 0.024 59.026 59.018 -0.027 0.000 1.749 303 C CB -0.995 26.801 27.740 0.093 0.000 2.313 303 C HN 0.799 nan 8.230 nan 0.000 0.644 304 T N -0.298 113.931 114.554 -0.542 0.000 2.802 304 T HA -0.240 4.149 4.350 0.064 0.000 0.269 304 T C 1.870 176.304 174.700 -0.443 0.000 1.062 304 T CA 2.126 63.552 62.100 -1.122 0.000 1.133 304 T CB -0.405 68.113 68.868 -0.583 0.000 0.852 304 T HN 0.564 nan 8.240 nan 0.000 0.485 305 S N 0.958 116.559 115.700 -0.165 0.000 2.387 305 S HA -0.141 4.367 4.470 0.064 0.000 0.226 305 S C 1.101 175.733 174.600 0.053 0.000 1.026 305 S CA -0.016 58.165 58.200 -0.032 0.000 0.972 305 S CB -0.865 62.302 63.200 -0.056 0.000 0.814 305 S HN 0.728 nan 8.310 nan 0.000 0.477 306 H N 2.693 121.768 119.070 0.008 0.000 2.897 306 H HA 0.089 4.683 4.556 0.065 0.000 0.347 306 H C 1.534 176.908 175.328 0.077 0.000 1.068 306 H CA 1.208 57.280 56.048 0.041 0.000 1.426 306 H CB 1.087 30.889 29.762 0.067 0.000 1.410 306 H HN 0.557 nan 8.280 nan 0.000 0.597 307 K N 3.048 123.443 120.400 -0.008 0.000 2.152 307 K HA -0.139 4.220 4.320 0.064 0.000 0.206 307 K C 0.135 176.860 176.600 0.208 0.000 1.048 307 K CA 1.968 58.305 56.287 0.085 0.000 0.933 307 K CB 0.258 32.743 32.500 -0.026 0.000 0.721 307 K HN 0.417 nan 8.250 nan 0.000 0.447 308 D N -0.028 120.623 120.400 0.417 0.000 2.388 308 D HA -0.007 4.672 4.640 0.064 0.000 0.221 308 D C -0.617 175.661 176.300 -0.037 0.000 1.133 308 D CA -0.321 53.752 54.000 0.122 0.000 0.831 308 D CB -0.237 40.578 40.800 0.024 0.000 0.962 308 D HN 0.196 nan 8.370 nan 0.000 0.502 309 Y N 3.443 123.710 120.300 -0.055 0.000 2.805 309 Y HA -0.009 4.579 4.550 0.065 0.000 0.331 309 Y C -1.290 174.391 175.900 -0.365 0.000 1.241 309 Y CA -1.006 56.945 58.100 -0.248 0.000 1.546 309 Y CB 0.962 39.274 38.460 -0.248 0.000 1.248 309 Y HN -0.049 nan 8.280 nan 0.000 0.559 310 P HA -0.018 nan 4.420 nan 0.000 0.245 310 P C 0.014 176.952 177.300 -0.604 0.000 1.203 310 P CA 0.869 63.462 63.100 -0.845 0.000 0.792 310 P CB 0.281 31.407 31.700 -0.956 0.000 0.997 311 F N -1.023 118.494 119.950 -0.721 0.000 2.647 311 F HA 0.244 4.809 4.527 0.065 0.000 0.300 311 F C 1.962 177.782 175.800 0.033 0.000 1.106 311 F CA -0.592 57.249 58.000 -0.265 0.000 1.313 311 F CB -0.900 37.986 39.000 -0.190 0.000 1.007 311 F HN -0.020 nan 8.300 nan 0.000 0.536 312 H N -0.863 118.398 119.070 0.320 0.000 2.448 312 H HA 0.095 4.690 4.556 0.065 0.000 0.292 312 H C 0.885 176.303 175.328 0.149 0.000 1.035 312 H CA 0.430 56.628 56.048 0.250 0.000 1.349 312 H CB 0.171 30.055 29.762 0.203 0.000 1.425 312 H HN 0.113 nan 8.280 nan 0.000 0.539 313 E N 1.586 121.916 120.200 0.217 0.000 2.398 313 E HA -0.068 4.321 4.350 0.064 0.000 0.263 313 E C 1.303 177.976 176.600 0.122 0.000 1.046 313 E CA 0.085 56.546 56.400 0.102 0.000 0.908 313 E CB 1.246 30.937 29.700 -0.015 0.000 0.963 313 E HN 0.439 nan 8.360 nan 0.000 0.431 314 E N 2.153 122.421 120.200 0.113 0.000 2.110 314 E HA -0.157 4.231 4.350 0.064 0.000 0.193 314 E C 0.111 176.899 176.600 0.313 0.000 0.988 314 E CA 1.055 57.580 56.400 0.208 0.000 0.804 314 E CB 0.153 30.006 29.700 0.255 0.000 0.745 314 E HN 0.363 nan 8.360 nan 0.000 0.458 315 F N 0.000 119.993 119.950 0.072 0.000 2.286 315 F HA 0.000 4.566 4.527 0.064 0.000 0.279 315 F CA 0.000 58.038 58.000 0.063 0.000 1.383 315 F CB 0.000 39.003 39.000 0.005 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574