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 1x98_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 0.000 176.376 176.300 0.127 0.000 1.140 0 M CA 0.000 55.350 55.300 0.083 0.000 0.988 0 M CB 0.000 32.611 32.600 0.019 0.000 1.302 1 A N 1.380 124.237 122.820 0.061 0.000 2.462 1 A HA 0.414 4.749 4.320 0.026 0.000 0.243 1 A C 0.914 178.548 177.584 0.083 0.000 1.076 1 A CA 0.451 52.509 52.037 0.035 0.000 0.773 1 A CB 0.035 19.038 19.000 0.005 0.000 1.010 1 A HN 1.031 nan 8.150 nan 0.000 0.493 2 S N 1.689 117.378 115.700 -0.018 0.000 2.527 2 S HA 0.084 4.570 4.470 0.026 0.000 0.222 2 S C 0.635 175.252 174.600 0.030 0.000 0.985 2 S CA 0.251 58.427 58.200 -0.040 0.000 0.921 2 S CB -0.146 62.878 63.200 -0.293 0.000 0.772 2 S HN 0.752 nan 8.310 nan 0.000 0.529 3 R N -0.062 120.439 120.500 0.001 0.000 2.795 3 R HA 0.746 5.101 4.340 0.026 0.000 0.275 3 R C -1.337 174.941 176.300 -0.037 0.000 0.981 3 R CA -0.769 55.315 56.100 -0.027 0.000 0.917 3 R CB 1.604 31.882 30.300 -0.037 0.000 1.202 3 R HN 0.238 nan 8.270 nan 0.000 0.469 4 I N 1.941 122.470 120.570 -0.069 0.000 2.530 4 I HA 0.337 4.523 4.170 0.026 0.000 0.297 4 I C -1.144 174.932 176.117 -0.069 0.000 1.011 4 I CA -1.523 59.739 61.300 -0.064 0.000 1.107 4 I CB 1.784 39.742 38.000 -0.069 0.000 1.285 4 I HN 0.548 nan 8.210 nan 0.000 0.436 5 L N 7.957 129.153 121.223 -0.045 0.000 2.319 5 L HA 0.424 4.780 4.340 0.026 0.000 0.280 5 L C -0.956 175.897 176.870 -0.029 0.000 1.099 5 L CA 0.206 55.027 54.840 -0.031 0.000 0.828 5 L CB 0.671 42.718 42.059 -0.020 0.000 1.150 5 L HN 0.496 nan 8.230 nan 0.000 0.442 6 L N 4.027 125.240 121.223 -0.015 0.000 2.439 6 L HA 0.339 4.694 4.340 0.026 0.000 0.259 6 L C 1.090 177.966 176.870 0.010 0.000 1.129 6 L CA -0.692 54.148 54.840 -0.000 0.000 0.803 6 L CB 0.673 42.751 42.059 0.031 0.000 1.161 6 L HN 0.770 nan 8.230 nan 0.000 0.462 7 N N 0.519 119.228 118.700 0.015 0.000 2.575 7 N HA -0.150 4.605 4.740 0.026 0.000 0.192 7 N C 0.573 176.104 175.510 0.035 0.000 1.200 7 N CA 0.378 53.441 53.050 0.022 0.000 0.897 7 N CB -0.553 37.947 38.487 0.021 0.000 0.990 7 N HN 0.653 nan 8.380 nan 0.000 0.449 8 N N -0.872 117.846 118.700 0.030 0.000 2.236 8 N HA 0.135 4.891 4.740 0.026 0.000 0.196 8 N C 1.094 176.607 175.510 0.006 0.000 1.114 8 N CA 0.476 53.534 53.050 0.012 0.000 0.859 8 N CB -0.141 38.334 38.487 -0.020 0.000 0.982 8 N HN 0.269 nan 8.380 nan 0.000 0.493 9 G N -0.942 107.866 108.800 0.013 0.000 2.176 9 G HA2 -0.170 3.805 3.960 0.026 0.000 0.253 9 G HA3 -0.170 3.805 3.960 0.026 0.000 0.253 9 G C 0.195 175.104 174.900 0.016 0.000 0.979 9 G CA 0.203 45.308 45.100 0.009 0.000 0.641 9 G HN 0.820 nan 8.290 nan 0.000 0.530 10 A N -0.252 122.589 122.820 0.035 0.000 2.279 10 A HA 0.802 5.137 4.320 0.026 0.000 0.303 10 A C 0.219 177.844 177.584 0.068 0.000 1.108 10 A CA -0.127 51.953 52.037 0.071 0.000 0.830 10 A CB 0.761 19.836 19.000 0.126 0.000 1.106 10 A HN 0.341 nan 8.150 nan 0.000 0.493 11 K N 0.598 121.042 120.400 0.074 0.000 2.159 11 K HA 0.508 4.843 4.320 0.026 0.000 0.266 11 K C -0.705 175.848 176.600 -0.078 0.000 0.975 11 K CA -0.018 56.271 56.287 0.002 0.000 0.865 11 K CB 1.830 34.332 32.500 0.005 0.000 1.087 11 K HN 0.748 nan 8.250 nan 0.000 0.446 12 M N 4.512 123.938 119.600 -0.290 0.000 2.227 12 M HA 0.383 4.879 4.480 0.026 0.000 0.335 12 M C -2.519 173.523 176.300 -0.431 0.000 1.053 12 M CA -2.152 52.675 55.300 -0.789 0.000 0.973 12 M CB 1.571 33.601 32.600 -0.949 0.000 1.623 12 M HN 0.234 nan 8.290 nan 0.000 0.434 13 P HA 0.029 nan 4.420 nan 0.000 0.267 13 P C 0.518 177.870 177.300 0.086 0.000 1.205 13 P CA 0.093 63.189 63.100 -0.007 0.000 0.765 13 P CB 0.133 31.924 31.700 0.152 0.000 0.828 14 I N 0.893 121.527 120.570 0.107 0.000 2.928 14 I HA 0.053 4.239 4.170 0.026 0.000 0.266 14 I C 0.211 176.409 176.117 0.136 0.000 1.234 14 I CA 0.995 62.353 61.300 0.098 0.000 1.483 14 I CB -0.066 37.962 38.000 0.048 0.000 1.097 14 I HN 0.092 nan 8.210 nan 0.000 0.455 15 L N 2.222 123.570 121.223 0.207 0.000 2.313 15 L HA 0.845 5.201 4.340 0.026 0.000 0.283 15 L C -0.019 176.969 176.870 0.197 0.000 1.013 15 L CA -0.357 54.576 54.840 0.155 0.000 0.816 15 L CB 1.157 43.274 42.059 0.097 0.000 1.236 15 L HN 0.159 nan 8.230 nan 0.000 0.419 16 G N 3.680 112.481 108.800 0.002 0.000 2.630 16 G HA2 0.548 4.524 3.960 0.026 0.000 0.296 16 G HA3 0.548 4.524 3.960 0.026 0.000 0.296 16 G C -1.949 173.022 174.900 0.119 0.000 1.285 16 G CA -0.734 44.229 45.100 -0.229 0.000 0.958 16 G HN 0.586 nan 8.290 nan 0.000 0.479 17 L N 1.418 122.703 121.223 0.103 0.000 2.264 17 L HA 0.704 5.059 4.340 0.026 0.000 0.289 17 L C 0.813 177.690 176.870 0.013 0.000 1.044 17 L CA -0.223 54.620 54.840 0.005 0.000 0.807 17 L CB 0.853 42.762 42.059 -0.250 0.000 1.192 17 L HN 0.633 nan 8.230 nan 0.000 0.425 18 G N 1.951 110.781 108.800 0.049 0.000 2.507 18 G HA2 0.430 4.406 3.960 0.026 0.000 0.271 18 G HA3 0.430 4.406 3.960 0.026 0.000 0.271 18 G C 0.383 175.318 174.900 0.059 0.000 1.189 18 G CA 0.291 45.443 45.100 0.086 0.000 0.859 18 G HN 0.803 nan 8.290 nan 0.000 0.542 19 T N -3.151 111.463 114.554 0.098 0.000 3.087 19 T HA 0.055 4.420 4.350 0.026 0.000 0.283 19 T C 0.109 174.778 174.700 -0.050 0.000 0.956 19 T CA -0.514 61.626 62.100 0.067 0.000 0.894 19 T CB -0.109 68.855 68.868 0.160 0.000 1.160 19 T HN 0.441 nan 8.240 nan 0.000 0.532 20 W N 3.969 124.934 121.300 -0.559 0.000 2.264 20 W HA 0.413 5.091 4.660 0.030 0.000 0.331 20 W C 0.587 176.867 176.519 -0.398 0.000 1.364 20 W CA -0.236 56.533 57.345 -0.959 0.000 1.253 20 W CB 0.046 28.892 29.460 -1.024 0.000 1.215 20 W HN 0.444 nan 8.180 nan 0.000 0.561 21 K N 1.975 122.090 120.400 -0.475 0.000 3.553 21 K HA -0.191 4.144 4.320 0.026 0.000 0.303 21 K C 0.291 176.744 176.600 -0.244 0.000 1.327 21 K CA 1.040 57.038 56.287 -0.482 0.000 0.983 21 K CB -1.878 30.169 32.500 -0.756 0.000 1.275 21 K HN 0.356 nan 8.250 nan 0.000 0.453 22 S N 2.531 118.142 115.700 -0.149 0.000 2.443 22 S HA 0.195 4.681 4.470 0.026 0.000 0.284 22 S C -2.155 172.417 174.600 -0.047 0.000 1.206 22 S CA -0.801 57.349 58.200 -0.084 0.000 1.074 22 S CB 0.543 63.716 63.200 -0.045 0.000 0.963 22 S HN 0.006 nan 8.310 nan 0.000 0.501 23 P HA 0.103 nan 4.420 nan 0.000 0.269 23 P C -1.731 175.565 177.300 -0.007 0.000 1.209 23 P CA -1.297 61.786 63.100 -0.028 0.000 0.776 23 P CB 0.148 31.826 31.700 -0.035 0.000 0.876 24 P HA -0.128 nan 4.420 nan 0.000 0.220 24 P C 1.330 178.635 177.300 0.008 0.000 1.148 24 P CA 1.651 64.762 63.100 0.018 0.000 0.803 24 P CB -0.361 31.355 31.700 0.028 0.000 0.782 25 G N -0.861 107.939 108.800 0.000 0.000 2.744 25 G HA2 -0.128 3.847 3.960 0.026 0.000 0.211 25 G HA3 -0.128 3.847 3.960 0.026 0.000 0.211 25 G C 1.543 176.438 174.900 -0.009 0.000 1.143 25 G CA 0.313 45.411 45.100 -0.004 0.000 0.788 25 G HN 0.211 nan 8.290 nan 0.000 0.534 26 Q N -0.809 118.983 119.800 -0.014 0.000 2.322 26 Q HA 0.194 4.550 4.340 0.026 0.000 0.250 26 Q C 2.314 178.300 176.000 -0.023 0.000 0.853 26 Q CA -0.002 55.788 55.803 -0.021 0.000 0.951 26 Q CB 0.435 29.155 28.738 -0.029 0.000 1.114 26 Q HN 0.314 nan 8.270 nan 0.000 0.523 27 V N 0.998 120.903 119.914 -0.015 0.000 2.667 27 V HA -0.148 3.988 4.120 0.026 0.000 0.252 27 V C 1.751 177.835 176.094 -0.016 0.000 1.065 27 V CA 2.034 64.325 62.300 -0.015 0.000 1.083 27 V CB -0.129 31.697 31.823 0.004 0.000 0.692 27 V HN 0.314 nan 8.190 nan 0.000 0.468 28 T N 0.066 114.614 114.554 -0.010 0.000 2.708 28 T HA -0.195 4.170 4.350 0.026 0.000 0.266 28 T C 1.786 176.473 174.700 -0.022 0.000 1.037 28 T CA 1.886 63.979 62.100 -0.011 0.000 1.146 28 T CB -0.194 68.670 68.868 -0.006 0.000 0.865 28 T HN 0.550 nan 8.240 nan 0.000 0.435 29 E N 1.411 121.598 120.200 -0.023 0.000 2.110 29 E HA -0.014 4.351 4.350 0.026 0.000 0.193 29 E C 2.186 178.761 176.600 -0.042 0.000 0.988 29 E CA 1.258 57.641 56.400 -0.028 0.000 0.804 29 E CB -0.545 29.141 29.700 -0.023 0.000 0.745 29 E HN 0.433 nan 8.360 nan 0.000 0.458 30 A N -0.085 122.705 122.820 -0.050 0.000 1.902 30 A HA -0.139 4.196 4.320 0.026 0.000 0.217 30 A C 2.471 179.990 177.584 -0.108 0.000 1.181 30 A CA 1.685 53.675 52.037 -0.078 0.000 0.623 30 A CB -0.705 18.248 19.000 -0.078 0.000 0.818 30 A HN 0.201 nan 8.150 nan 0.000 0.443 31 V N -0.028 119.836 119.914 -0.084 0.000 2.453 31 V HA -0.226 3.910 4.120 0.026 0.000 0.247 31 V C 2.396 178.445 176.094 -0.075 0.000 1.048 31 V CA 2.181 64.428 62.300 -0.089 0.000 1.049 31 V CB -0.639 31.157 31.823 -0.045 0.000 0.672 31 V HN 0.528 nan 8.190 nan 0.000 0.457 32 K N -0.199 120.170 120.400 -0.052 0.000 2.026 32 K HA -0.138 4.197 4.320 0.026 0.000 0.208 32 K C 2.104 178.676 176.600 -0.046 0.000 1.048 32 K CA 1.443 57.706 56.287 -0.039 0.000 0.929 32 K CB -0.412 32.072 32.500 -0.027 0.000 0.713 32 K HN 0.305 nan 8.250 nan 0.000 0.439 33 V N 1.356 121.236 119.914 -0.056 0.000 2.295 33 V HA -0.269 3.867 4.120 0.026 0.000 0.246 33 V C 2.347 178.400 176.094 -0.068 0.000 1.049 33 V CA 2.035 64.305 62.300 -0.051 0.000 1.024 33 V CB -0.680 31.115 31.823 -0.047 0.000 0.648 33 V HN 0.380 nan 8.190 nan 0.000 0.447 34 A N -0.020 122.709 122.820 -0.152 0.000 1.883 34 A HA -0.230 4.106 4.320 0.026 0.000 0.217 34 A C 2.174 179.729 177.584 -0.050 0.000 1.186 34 A CA 2.228 54.113 52.037 -0.254 0.000 0.624 34 A CB -0.619 17.992 19.000 -0.648 0.000 0.822 34 A HN 0.516 nan 8.150 nan 0.000 0.444 35 I N -0.279 120.261 120.570 -0.051 0.000 2.286 35 I HA -0.230 3.956 4.170 0.026 0.000 0.248 35 I C 1.778 177.876 176.117 -0.032 0.000 1.115 35 I CA 1.418 62.709 61.300 -0.016 0.000 1.392 35 I CB -0.463 37.532 38.000 -0.009 0.000 1.065 35 I HN 0.241 nan 8.210 nan 0.000 0.418 36 D N 0.389 120.770 120.400 -0.031 0.000 2.178 36 D HA -0.128 4.528 4.640 0.026 0.000 0.201 36 D C 1.995 178.272 176.300 -0.037 0.000 0.980 36 D CA 1.476 55.460 54.000 -0.026 0.000 0.842 36 D CB -0.068 40.722 40.800 -0.017 0.000 0.948 36 D HN 0.362 nan 8.370 nan 0.000 0.472 37 V N -3.914 115.969 119.914 -0.051 0.000 3.596 37 V HA 0.595 4.731 4.120 0.026 0.000 0.289 37 V C 1.284 177.199 176.094 -0.299 0.000 1.336 37 V CA 0.713 62.967 62.300 -0.076 0.000 1.137 37 V CB 0.403 32.230 31.823 0.007 0.000 0.966 37 V HN 0.213 nan 8.190 nan 0.000 0.428 38 G N -1.100 107.478 108.800 -0.370 0.000 2.367 38 G HA2 -0.182 3.794 3.960 0.026 0.000 0.181 38 G HA3 -0.182 3.794 3.960 0.026 0.000 0.181 38 G C -0.247 174.237 174.900 -0.693 0.000 1.000 38 G CA -0.159 44.597 45.100 -0.574 0.000 0.693 38 G HN 0.464 nan 8.290 nan 0.000 0.480 39 Y N 1.148 120.994 120.300 -0.756 0.000 2.497 39 Y HA 0.568 5.133 4.550 0.026 0.000 0.334 39 Y C 1.678 177.549 175.900 -0.050 0.000 1.199 39 Y CA 0.055 57.978 58.100 -0.295 0.000 1.425 39 Y CB 0.699 39.077 38.460 -0.136 0.000 1.291 39 Y HN -0.023 nan 8.280 nan 0.000 0.562 40 R N 0.638 121.292 120.500 0.257 0.000 2.509 40 R HA 0.064 4.420 4.340 0.026 0.000 0.297 40 R C -0.582 175.918 176.300 0.333 0.000 0.951 40 R CA -0.025 56.213 56.100 0.230 0.000 1.103 40 R CB 0.009 30.422 30.300 0.188 0.000 1.283 40 R HN 0.786 nan 8.270 nan 0.000 0.534 41 H N 0.621 119.852 119.070 0.269 0.000 2.547 41 H HA 0.421 4.993 4.556 0.026 0.000 0.342 41 H C -0.920 174.565 175.328 0.262 0.000 1.048 41 H CA -0.650 55.572 56.048 0.290 0.000 1.204 41 H CB 1.173 31.085 29.762 0.250 0.000 1.493 41 H HN -0.204 nan 8.280 nan 0.000 0.511 42 I N 4.452 125.282 120.570 0.434 0.000 2.436 42 I HA 0.107 4.293 4.170 0.026 0.000 0.289 42 I C -0.428 175.870 176.117 0.301 0.000 1.010 42 I CA -0.600 60.840 61.300 0.234 0.000 1.098 42 I CB 1.386 39.472 38.000 0.142 0.000 1.266 42 I HN 0.732 nan 8.210 nan 0.000 0.434 43 D N 5.273 125.796 120.400 0.204 0.000 2.274 43 D HA 0.538 5.193 4.640 0.026 0.000 0.239 43 D C -0.798 175.645 176.300 0.239 0.000 1.104 43 D CA 0.119 54.264 54.000 0.242 0.000 0.840 43 D CB 0.986 41.912 40.800 0.210 0.000 1.100 43 D HN 0.522 nan 8.370 nan 0.000 0.477 44 C N 2.753 122.168 119.300 0.193 0.000 2.973 44 C HA 1.045 5.521 4.460 0.026 0.000 0.329 44 C C -0.402 174.546 174.990 -0.070 0.000 1.327 44 C CA -0.617 58.500 59.018 0.165 0.000 1.632 44 C CB 1.006 28.812 27.740 0.111 0.000 2.098 44 C HN 0.797 nan 8.230 nan 0.000 0.469 45 A N -0.869 121.777 122.820 -0.291 0.000 2.577 45 A HA 0.576 4.912 4.320 0.026 0.000 0.297 45 A C -0.059 177.362 177.584 -0.272 0.000 1.060 45 A CA -0.255 51.479 52.037 -0.504 0.000 0.697 45 A CB 0.187 18.459 19.000 -1.214 0.000 1.281 45 A HN 1.077 nan 8.150 nan 0.000 0.402 46 H N 1.563 120.535 119.070 -0.162 0.000 2.353 46 H HA -0.128 4.444 4.556 0.026 0.000 0.298 46 H C 1.575 176.778 175.328 -0.209 0.000 1.103 46 H CA 3.147 59.134 56.048 -0.101 0.000 1.293 46 H CB 0.315 30.048 29.762 -0.049 0.000 1.372 46 H HN 0.474 nan 8.280 nan 0.000 0.501 47 V N 0.198 119.802 119.914 -0.516 0.000 3.078 47 V HA -0.188 3.947 4.120 0.026 0.000 0.265 47 V C 1.161 177.120 176.094 -0.226 0.000 1.122 47 V CA 1.207 62.978 62.300 -0.881 0.000 1.141 47 V CB -0.790 30.204 31.823 -1.381 0.000 0.735 47 V HN 0.510 nan 8.190 nan 0.000 0.498 48 Y N 0.276 120.526 120.300 -0.083 0.000 2.561 48 Y HA 0.095 4.662 4.550 0.028 0.000 0.291 48 Y C 1.830 177.770 175.900 0.066 0.000 1.141 48 Y CA -0.128 58.027 58.100 0.092 0.000 1.303 48 Y CB -0.850 37.712 38.460 0.169 0.000 1.015 48 Y HN 0.460 nan 8.280 nan 0.000 0.547 49 Q N -0.173 119.698 119.800 0.119 0.000 2.460 49 Q HA -0.262 4.094 4.340 0.026 0.000 0.248 49 Q C -0.073 175.987 176.000 0.101 0.000 0.847 49 Q CA 0.868 56.720 55.803 0.082 0.000 1.214 49 Q CB -1.976 26.837 28.738 0.126 0.000 1.523 49 Q HN 0.681 nan 8.270 nan 0.000 0.602 50 N N -1.581 117.196 118.700 0.129 0.000 2.241 50 N HA 0.105 4.861 4.740 0.026 0.000 0.238 50 N C 0.562 176.132 175.510 0.100 0.000 1.244 50 N CA -0.061 53.054 53.050 0.108 0.000 0.880 50 N CB 0.335 38.889 38.487 0.112 0.000 1.179 50 N HN 0.201 nan 8.380 nan 0.000 0.513 51 E N 0.465 120.725 120.200 0.100 0.000 2.153 51 E HA -0.179 4.187 4.350 0.026 0.000 0.194 51 E C 0.996 177.633 176.600 0.062 0.000 0.988 51 E CA 0.829 57.280 56.400 0.086 0.000 0.811 51 E CB -0.058 29.697 29.700 0.092 0.000 0.746 51 E HN 0.363 nan 8.360 nan 0.000 0.466 52 N N 1.277 120.014 118.700 0.061 0.000 2.104 52 N HA -0.199 4.556 4.740 0.026 0.000 0.190 52 N C 1.465 176.994 175.510 0.032 0.000 1.024 52 N CA 1.508 54.583 53.050 0.042 0.000 0.853 52 N CB 0.062 38.576 38.487 0.045 0.000 1.008 52 N HN 0.067 nan 8.380 nan 0.000 0.424 53 E N -0.728 119.494 120.200 0.036 0.000 2.152 53 E HA -0.029 4.337 4.350 0.026 0.000 0.192 53 E C 2.046 178.659 176.600 0.022 0.000 0.983 53 E CA 0.540 56.956 56.400 0.026 0.000 0.818 53 E CB -0.123 29.594 29.700 0.027 0.000 0.758 53 E HN 0.112 nan 8.360 nan 0.000 0.467 54 V N 0.577 120.511 119.914 0.034 0.000 2.287 54 V HA -0.236 3.900 4.120 0.026 0.000 0.248 54 V C 2.265 178.368 176.094 0.014 0.000 1.053 54 V CA 2.102 64.419 62.300 0.029 0.000 1.027 54 V CB -1.063 30.791 31.823 0.052 0.000 0.646 54 V HN 0.462 nan 8.190 nan 0.000 0.447 55 G N -0.513 108.295 108.800 0.013 0.000 2.432 55 G HA2 -0.191 3.785 3.960 0.026 0.000 0.219 55 G HA3 -0.191 3.785 3.960 0.026 0.000 0.219 55 G C 1.656 176.552 174.900 -0.006 0.000 1.135 55 G CA 1.097 46.196 45.100 -0.002 0.000 0.767 55 G HN 0.387 nan 8.290 nan 0.000 0.550 56 V N 1.442 121.356 119.914 0.000 0.000 2.332 56 V HA -0.178 3.958 4.120 0.026 0.000 0.248 56 V C 3.293 179.384 176.094 -0.006 0.000 1.055 56 V CA 2.076 64.375 62.300 -0.003 0.000 1.038 56 V CB -0.784 31.040 31.823 0.001 0.000 0.651 56 V HN 0.484 nan 8.190 nan 0.000 0.450 57 A N -0.155 122.662 122.820 -0.006 0.000 1.873 57 A HA -0.142 4.194 4.320 0.026 0.000 0.215 57 A C 2.170 179.747 177.584 -0.012 0.000 1.186 57 A CA 1.796 53.826 52.037 -0.011 0.000 0.616 57 A CB -0.502 18.489 19.000 -0.014 0.000 0.823 57 A HN 0.495 nan 8.150 nan 0.000 0.442 58 I N -0.759 119.803 120.570 -0.012 0.000 2.163 58 I HA -0.312 3.874 4.170 0.026 0.000 0.243 58 I C 2.795 178.900 176.117 -0.020 0.000 1.085 58 I CA 1.951 63.241 61.300 -0.016 0.000 1.347 58 I CB -0.328 37.658 38.000 -0.023 0.000 1.044 58 I HN 0.447 nan 8.210 nan 0.000 0.408 59 Q N 1.160 120.947 119.800 -0.021 0.000 2.124 59 Q HA -0.273 4.082 4.340 0.026 0.000 0.202 59 Q C 2.055 178.046 176.000 -0.015 0.000 0.977 59 Q CA 1.994 57.785 55.803 -0.021 0.000 0.850 59 Q CB -0.165 28.561 28.738 -0.020 0.000 0.901 59 Q HN 0.516 nan 8.270 nan 0.000 0.429 60 E N -0.556 119.637 120.200 -0.012 0.000 2.077 60 E HA -0.216 4.149 4.350 0.026 0.000 0.193 60 E C 1.454 178.048 176.600 -0.009 0.000 0.989 60 E CA 1.071 57.466 56.400 -0.009 0.000 0.800 60 E CB 0.071 29.766 29.700 -0.009 0.000 0.746 60 E HN 0.140 nan 8.360 nan 0.000 0.452 61 K N 0.406 120.800 120.400 -0.010 0.000 2.155 61 K HA -0.039 4.297 4.320 0.026 0.000 0.203 61 K C 2.266 178.862 176.600 -0.006 0.000 1.052 61 K CA 0.534 56.816 56.287 -0.007 0.000 0.948 61 K CB -0.167 32.329 32.500 -0.007 0.000 0.728 61 K HN 0.297 nan 8.250 nan 0.000 0.448 62 L N 0.265 121.483 121.223 -0.009 0.000 2.056 62 L HA -0.101 4.255 4.340 0.026 0.000 0.207 62 L C 2.786 179.652 176.870 -0.006 0.000 1.078 62 L CA 1.125 55.960 54.840 -0.008 0.000 0.749 62 L CB -0.324 41.725 42.059 -0.016 0.000 0.901 62 L HN 0.142 nan 8.230 nan 0.000 0.433 63 R N 0.410 120.905 120.500 -0.008 0.000 2.075 63 R HA -0.152 4.203 4.340 0.026 0.000 0.232 63 R C 1.946 178.244 176.300 -0.004 0.000 1.126 63 R CA 1.304 57.400 56.100 -0.006 0.000 0.963 63 R CB -0.010 30.286 30.300 -0.007 0.000 0.858 63 R HN 0.389 nan 8.270 nan 0.000 0.435 64 E N 0.439 120.637 120.200 -0.004 0.000 2.472 64 E HA -0.147 4.219 4.350 0.026 0.000 0.200 64 E C -0.117 176.482 176.600 -0.001 0.000 1.046 64 E CA 0.292 56.691 56.400 -0.003 0.000 0.871 64 E CB 0.161 29.859 29.700 -0.003 0.000 0.806 64 E HN 0.318 nan 8.360 nan 0.000 0.533 65 Q N -1.175 118.625 119.800 -0.001 0.000 2.481 65 Q HA -0.218 4.137 4.340 0.026 0.000 0.272 65 Q C 0.970 176.971 176.000 0.002 0.000 1.157 65 Q CA 0.256 56.060 55.803 0.002 0.000 0.935 65 Q CB -1.861 26.878 28.738 0.002 0.000 1.338 65 Q HN 0.199 nan 8.270 nan 0.000 0.494 66 V N -1.060 118.854 119.914 0.001 0.000 2.515 66 V HA -0.115 4.020 4.120 0.026 0.000 0.250 66 V C 1.077 177.174 176.094 0.004 0.000 1.058 66 V CA 1.773 64.073 62.300 0.001 0.000 1.064 66 V CB -0.008 31.813 31.823 -0.002 0.000 0.675 66 V HN 0.427 nan 8.190 nan 0.000 0.461 67 V N -3.684 116.234 119.914 0.007 0.000 3.147 67 V HA 0.573 4.709 4.120 0.026 0.000 0.306 67 V C -0.949 175.153 176.094 0.014 0.000 1.209 67 V CA -1.427 60.881 62.300 0.013 0.000 1.023 67 V CB 2.194 34.028 31.823 0.019 0.000 1.059 67 V HN 0.076 nan 8.190 nan 0.000 0.435 68 K N 0.674 121.086 120.400 0.020 0.000 2.118 68 K HA 0.517 4.853 4.320 0.026 0.000 0.254 68 K C 0.671 177.288 176.600 0.028 0.000 0.961 68 K CA -0.923 55.378 56.287 0.022 0.000 0.876 68 K CB 2.096 34.612 32.500 0.026 0.000 1.077 68 K HN 0.771 nan 8.250 nan 0.000 0.440 69 R N 2.274 122.789 120.500 0.025 0.000 2.105 69 R HA -0.192 4.164 4.340 0.026 0.000 0.239 69 R C 1.640 177.980 176.300 0.066 0.000 1.135 69 R CA 2.264 58.376 56.100 0.019 0.000 0.967 69 R CB -0.197 30.109 30.300 0.011 0.000 0.861 69 R HN 0.806 nan 8.270 nan 0.000 0.442 70 E N -0.214 120.039 120.200 0.089 0.000 2.338 70 E HA -0.191 4.174 4.350 0.026 0.000 0.197 70 E C 1.052 177.711 176.600 0.099 0.000 1.007 70 E CA 1.375 57.839 56.400 0.107 0.000 0.849 70 E CB -0.132 29.612 29.700 0.074 0.000 0.774 70 E HN 0.554 nan 8.360 nan 0.000 0.506 71 E N 0.562 120.810 120.200 0.080 0.000 2.442 71 E HA 0.141 4.507 4.350 0.026 0.000 0.195 71 E C 0.272 176.941 176.600 0.116 0.000 1.030 71 E CA -0.046 56.407 56.400 0.087 0.000 0.869 71 E CB 0.288 30.025 29.700 0.062 0.000 0.857 71 E HN 0.256 nan 8.360 nan 0.000 0.505 72 L N 0.655 121.941 121.223 0.104 0.000 2.357 72 L HA 0.358 4.714 4.340 0.026 0.000 0.273 72 L C -0.582 176.381 176.870 0.155 0.000 1.080 72 L CA -0.669 54.243 54.840 0.122 0.000 0.803 72 L CB 0.887 42.977 42.059 0.051 0.000 1.174 72 L HN -0.026 nan 8.230 nan 0.000 0.443 73 F N 4.063 124.052 119.950 0.065 0.000 2.532 73 F HA 0.469 5.012 4.527 0.026 0.000 0.365 73 F C -0.595 175.235 175.800 0.049 0.000 1.112 73 F CA -0.666 57.350 58.000 0.026 0.000 1.082 73 F CB 0.711 39.687 39.000 -0.040 0.000 1.319 73 F HN 0.109 nan 8.300 nan 0.000 0.457 74 I N 6.685 127.173 120.570 -0.137 0.000 2.354 74 I HA 0.407 4.593 4.170 0.026 0.000 0.292 74 I C -0.508 175.575 176.117 -0.057 0.000 0.989 74 I CA -0.960 60.331 61.300 -0.014 0.000 1.188 74 I CB 1.294 39.248 38.000 -0.077 0.000 1.342 74 I HN 0.115 nan 8.210 nan 0.000 0.457 75 V N 5.171 125.154 119.914 0.115 0.000 2.495 75 V HA 0.646 4.781 4.120 0.026 0.000 0.298 75 V C 0.161 176.324 176.094 0.116 0.000 1.031 75 V CA -0.310 62.069 62.300 0.131 0.000 0.871 75 V CB 1.863 33.842 31.823 0.261 0.000 0.988 75 V HN 0.911 nan 8.190 nan 0.000 0.432 76 S N 3.716 119.497 115.700 0.135 0.000 2.806 76 S HA 0.779 5.265 4.470 0.026 0.000 0.306 76 S C -1.471 173.172 174.600 0.072 0.000 1.167 76 S CA -0.821 57.454 58.200 0.125 0.000 0.847 76 S CB 2.059 65.358 63.200 0.166 0.000 1.216 76 S HN 0.717 nan 8.310 nan 0.000 0.532 77 K N 1.128 121.493 120.400 -0.058 0.000 2.501 77 K HA 0.437 4.773 4.320 0.026 0.000 0.252 77 K C -1.667 174.807 176.600 -0.211 0.000 0.934 77 K CA -0.755 55.334 56.287 -0.330 0.000 0.797 77 K CB 1.986 34.211 32.500 -0.458 0.000 1.270 77 K HN 0.449 nan 8.250 nan 0.000 0.431 78 L N 3.583 124.533 121.223 -0.455 0.000 2.369 78 L HA 0.207 4.563 4.340 0.026 0.000 0.279 78 L C -0.227 176.757 176.870 0.189 0.000 1.108 78 L CA -0.005 54.760 54.840 -0.126 0.000 0.852 78 L CB 0.203 42.087 42.059 -0.291 0.000 1.169 78 L HN 0.642 nan 8.230 nan 0.000 0.452 79 W N 5.829 127.231 121.300 0.169 0.000 2.129 79 W HA 0.089 4.771 4.660 0.036 0.000 0.349 79 W C 0.799 177.398 176.519 0.133 0.000 1.279 79 W CA -0.885 56.545 57.345 0.142 0.000 1.306 79 W CB 1.270 30.783 29.460 0.089 0.000 1.140 79 W HN 0.660 nan 8.180 nan 0.000 0.613 80 C N 1.350 119.642 119.300 -1.680 0.000 2.419 80 C HA -0.199 4.276 4.460 0.026 0.000 0.281 80 C C 2.476 176.860 174.990 -1.009 0.000 1.336 80 C CA 1.865 59.871 59.018 -1.686 0.000 1.770 80 C CB -1.781 24.170 27.740 -2.981 0.000 1.929 80 C HN 0.732 nan 8.230 nan 0.000 0.509 81 T N -3.375 110.831 114.554 -0.581 0.000 3.148 81 T HA 0.028 4.393 4.350 0.026 0.000 0.253 81 T C 0.524 174.985 174.700 -0.398 0.000 1.134 81 T CA 0.654 62.568 62.100 -0.311 0.000 1.051 81 T CB -0.524 68.269 68.868 -0.124 0.000 0.959 81 T HN 0.625 nan 8.240 nan 0.000 0.525 82 Y N -0.397 119.944 120.300 0.069 0.000 2.706 82 Y HA 0.416 4.981 4.550 0.026 0.000 0.255 82 Y C 1.723 177.720 175.900 0.161 0.000 1.163 82 Y CA -1.297 56.879 58.100 0.126 0.000 1.174 82 Y CB -0.340 38.202 38.460 0.135 0.000 1.200 82 Y HN 0.407 nan 8.280 nan 0.000 0.544 83 H N 0.001 119.086 119.070 0.026 0.000 2.524 83 H HA -0.021 4.543 4.556 0.013 0.000 0.282 83 H C 0.246 175.601 175.328 0.046 0.000 1.016 83 H CA 0.124 56.184 56.048 0.019 0.000 1.270 83 H CB 0.532 30.272 29.762 -0.036 0.000 1.394 83 H HN 0.309 nan 8.280 nan 0.000 0.568 84 E N 1.924 122.224 120.200 0.168 0.000 2.452 84 E HA -0.083 4.283 4.350 0.026 0.000 0.261 84 E C 1.170 177.826 176.600 0.094 0.000 0.987 84 E CA 0.066 56.532 56.400 0.111 0.000 0.926 84 E CB 0.765 30.519 29.700 0.090 0.000 0.934 84 E HN 0.558 nan 8.360 nan 0.000 0.452 85 K N 1.876 122.316 120.400 0.067 0.000 2.113 85 K HA -0.151 4.185 4.320 0.026 0.000 0.208 85 K C 1.693 178.321 176.600 0.047 0.000 1.047 85 K CA 1.745 58.061 56.287 0.048 0.000 0.928 85 K CB -0.482 32.040 32.500 0.036 0.000 0.716 85 K HN 0.465 nan 8.250 nan 0.000 0.446 86 G N 0.635 109.467 108.800 0.054 0.000 2.509 86 G HA2 -0.076 3.900 3.960 0.026 0.000 0.218 86 G HA3 -0.076 3.900 3.960 0.026 0.000 0.218 86 G C 1.307 176.249 174.900 0.071 0.000 1.124 86 G CA 0.576 45.707 45.100 0.052 0.000 0.776 86 G HN 0.268 nan 8.290 nan 0.000 0.547 87 L N -0.229 121.055 121.223 0.103 0.000 2.672 87 L HA 0.160 4.516 4.340 0.026 0.000 0.236 87 L C 2.490 179.444 176.870 0.140 0.000 1.092 87 L CA -0.107 54.827 54.840 0.156 0.000 0.887 87 L CB 0.378 42.586 42.059 0.248 0.000 1.168 87 L HN 0.009 nan 8.230 nan 0.000 0.502 88 V N 0.614 120.590 119.914 0.103 0.000 2.295 88 V HA -0.303 3.832 4.120 0.026 0.000 0.246 88 V C 2.538 178.650 176.094 0.029 0.000 1.049 88 V CA 1.925 64.274 62.300 0.083 0.000 1.024 88 V CB -0.421 31.436 31.823 0.056 0.000 0.648 88 V HN 0.415 nan 8.190 nan 0.000 0.447 89 K N 0.164 120.564 120.400 0.001 0.000 2.057 89 K HA -0.152 4.184 4.320 0.026 0.000 0.207 89 K C 2.140 178.700 176.600 -0.067 0.000 1.049 89 K CA 1.608 57.870 56.287 -0.043 0.000 0.931 89 K CB -0.548 31.931 32.500 -0.035 0.000 0.714 89 K HN 0.511 nan 8.250 nan 0.000 0.440 90 G N 0.234 109.011 108.800 -0.039 0.000 2.408 90 G HA2 -0.216 3.760 3.960 0.026 0.000 0.217 90 G HA3 -0.216 3.760 3.960 0.026 0.000 0.217 90 G C 1.523 176.338 174.900 -0.143 0.000 1.150 90 G CA 0.815 45.880 45.100 -0.058 0.000 0.776 90 G HN 0.420 nan 8.290 nan 0.000 0.542 91 A N -0.016 122.691 122.820 -0.189 0.000 1.877 91 A HA -0.107 4.228 4.320 0.026 0.000 0.216 91 A C 2.579 180.005 177.584 -0.263 0.000 1.186 91 A CA 1.770 53.568 52.037 -0.400 0.000 0.620 91 A CB -1.238 17.465 19.000 -0.494 0.000 0.822 91 A HN 0.483 nan 8.150 nan 0.000 0.443 92 C N -1.131 118.049 119.300 -0.200 0.000 2.432 92 C HA -0.126 4.349 4.460 0.026 0.000 0.277 92 C C 2.817 177.623 174.990 -0.308 0.000 1.249 92 C CA 1.847 60.620 59.018 -0.409 0.000 1.725 92 C CB -1.029 26.406 27.740 -0.508 0.000 2.028 92 C HN 0.698 nan 8.230 nan 0.000 0.477 93 Q N 1.129 120.804 119.800 -0.209 0.000 2.167 93 Q HA -0.156 4.200 4.340 0.026 0.000 0.202 93 Q C 2.123 178.044 176.000 -0.132 0.000 0.970 93 Q CA 2.053 57.764 55.803 -0.153 0.000 0.855 93 Q CB -0.358 28.316 28.738 -0.106 0.000 0.911 93 Q HN 0.659 nan 8.270 nan 0.000 0.438 94 K N -0.742 119.570 120.400 -0.147 0.000 2.026 94 K HA -0.063 4.272 4.320 0.026 0.000 0.208 94 K C 1.938 178.488 176.600 -0.084 0.000 1.048 94 K CA 2.114 58.332 56.287 -0.115 0.000 0.929 94 K CB -0.895 31.498 32.500 -0.177 0.000 0.713 94 K HN 0.228 nan 8.250 nan 0.000 0.439 95 T N 1.353 115.836 114.554 -0.119 0.000 2.684 95 T HA -0.095 4.270 4.350 0.026 0.000 0.267 95 T C 1.688 176.341 174.700 -0.079 0.000 1.036 95 T CA 1.617 63.681 62.100 -0.059 0.000 1.148 95 T CB -0.233 68.598 68.868 -0.061 0.000 0.863 95 T HN 0.140 nan 8.240 nan 0.000 0.436 96 L N 0.573 121.716 121.223 -0.134 0.000 2.046 96 L HA -0.123 4.233 4.340 0.026 0.000 0.208 96 L C 2.879 179.698 176.870 -0.084 0.000 1.077 96 L CA 1.089 55.853 54.840 -0.127 0.000 0.747 96 L CB -0.538 41.433 42.059 -0.146 0.000 0.896 96 L HN 0.240 nan 8.230 nan 0.000 0.432 97 S N -0.406 115.254 115.700 -0.067 0.000 2.368 97 S HA -0.188 4.298 4.470 0.026 0.000 0.225 97 S C 1.527 176.114 174.600 -0.022 0.000 1.030 97 S CA 1.424 59.600 58.200 -0.040 0.000 0.999 97 S CB -0.275 62.907 63.200 -0.031 0.000 0.844 97 S HN 0.438 nan 8.310 nan 0.000 0.459 98 D N 1.416 121.812 120.400 -0.007 0.000 2.117 98 D HA -0.015 4.641 4.640 0.026 0.000 0.197 98 D C 1.697 177.999 176.300 0.004 0.000 0.987 98 D CA 0.802 54.812 54.000 0.017 0.000 0.829 98 D CB -0.299 40.533 40.800 0.054 0.000 0.961 98 D HN 0.316 nan 8.370 nan 0.000 0.460 99 L N -0.107 121.107 121.223 -0.015 0.000 2.478 99 L HA 0.029 4.384 4.340 0.026 0.000 0.223 99 L C 0.412 177.254 176.870 -0.046 0.000 1.140 99 L CA 0.229 55.053 54.840 -0.028 0.000 0.842 99 L CB -0.250 41.782 42.059 -0.045 0.000 0.953 99 L HN -0.028 nan 8.230 nan 0.000 0.452 100 K N 0.623 120.994 120.400 -0.048 0.000 3.096 100 K HA -0.176 4.159 4.320 0.026 0.000 0.266 100 K C -0.552 176.003 176.600 -0.076 0.000 1.043 100 K CA 0.367 56.624 56.287 -0.051 0.000 0.758 100 K CB -1.716 30.763 32.500 -0.034 0.000 1.260 100 K HN 0.265 nan 8.250 nan 0.000 0.481 101 L N -0.083 121.076 121.223 -0.107 0.000 2.334 101 L HA 0.289 4.645 4.340 0.026 0.000 0.270 101 L C 1.158 177.945 176.870 -0.139 0.000 1.018 101 L CA -0.795 53.946 54.840 -0.165 0.000 0.811 101 L CB 1.152 43.068 42.059 -0.237 0.000 1.271 101 L HN 0.093 nan 8.230 nan 0.000 0.443 102 D N -0.106 120.211 120.400 -0.140 0.000 2.389 102 D HA 0.071 4.727 4.640 0.026 0.000 0.206 102 D C -0.551 175.765 176.300 0.026 0.000 1.055 102 D CA 0.690 54.667 54.000 -0.039 0.000 0.856 102 D CB 0.608 41.421 40.800 0.022 0.000 0.957 102 D HN 0.433 nan 8.370 nan 0.000 0.509 103 Y N -1.322 118.909 120.300 -0.116 0.000 2.609 103 Y HA 0.563 5.128 4.550 0.025 0.000 0.336 103 Y C -1.643 174.158 175.900 -0.165 0.000 1.129 103 Y CA -1.404 56.608 58.100 -0.147 0.000 1.040 103 Y CB 0.812 39.188 38.460 -0.140 0.000 1.310 103 Y HN -0.355 nan 8.280 nan 0.000 0.460 104 L N 2.617 123.794 121.223 -0.076 0.000 2.322 104 L HA 0.365 4.721 4.340 0.026 0.000 0.279 104 L C 0.344 177.178 176.870 -0.059 0.000 1.036 104 L CA -0.653 54.094 54.840 -0.155 0.000 0.807 104 L CB 1.496 43.463 42.059 -0.153 0.000 1.226 104 L HN 0.837 nan 8.230 nan 0.000 0.433 105 D N 1.510 121.746 120.400 -0.273 0.000 2.183 105 D HA -0.003 4.653 4.640 0.026 0.000 0.203 105 D C -0.017 176.025 176.300 -0.429 0.000 0.969 105 D CA 1.388 55.076 54.000 -0.520 0.000 0.842 105 D CB 0.618 40.574 40.800 -1.407 0.000 0.957 105 D HN 0.087 nan 8.370 nan 0.000 0.484 106 L N -0.143 120.925 121.223 -0.259 0.000 2.526 106 L HA 0.324 4.679 4.340 0.026 0.000 0.263 106 L C -2.048 174.880 176.870 0.097 0.000 0.943 106 L CA -0.883 53.944 54.840 -0.022 0.000 0.859 106 L CB 2.149 44.285 42.059 0.128 0.000 1.313 106 L HN -0.241 nan 8.230 nan 0.000 0.406 107 Y N 5.037 125.295 120.300 -0.071 0.000 2.350 107 Y HA 0.750 5.315 4.550 0.024 0.000 0.338 107 Y C -1.438 174.430 175.900 -0.053 0.000 0.961 107 Y CA -1.064 56.992 58.100 -0.074 0.000 1.100 107 Y CB 1.590 39.989 38.460 -0.102 0.000 1.179 107 Y HN 0.585 nan 8.280 nan 0.000 0.454 108 L N 6.581 127.603 121.223 -0.334 0.000 2.334 108 L HA 0.528 4.884 4.340 0.026 0.000 0.276 108 L C -0.416 176.230 176.870 -0.372 0.000 1.014 108 L CA -1.063 53.620 54.840 -0.263 0.000 0.815 108 L CB 1.996 43.938 42.059 -0.194 0.000 1.268 108 L HN 0.526 nan 8.230 nan 0.000 0.428 109 I N 1.798 122.245 120.570 -0.205 0.000 2.505 109 I HA -0.055 4.131 4.170 0.026 0.000 0.287 109 I C 1.267 177.387 176.117 0.005 0.000 1.104 109 I CA 0.166 61.399 61.300 -0.111 0.000 1.387 109 I CB 0.536 38.543 38.000 0.011 0.000 1.404 109 I HN 0.726 nan 8.210 nan 0.000 0.528 110 H N 5.670 124.695 119.070 -0.075 0.000 2.389 110 H HA -0.039 4.532 4.556 0.025 0.000 0.299 110 H C -0.319 174.850 175.328 -0.267 0.000 1.081 110 H CA 1.070 57.050 56.048 -0.115 0.000 1.345 110 H CB 0.450 30.252 29.762 0.065 0.000 1.393 110 H HN 0.545 nan 8.280 nan 0.000 0.520 111 W N -1.368 119.972 121.300 0.066 0.000 3.083 111 W HA 0.260 4.933 4.660 0.021 0.000 0.333 111 W C -1.832 174.648 176.519 -0.065 0.000 1.217 111 W CA -2.038 55.263 57.345 -0.073 0.000 1.170 111 W CB 1.255 30.481 29.460 -0.391 0.000 1.437 111 W HN -0.180 nan 8.180 nan 0.000 0.557 112 P HA -0.037 nan 4.420 nan 0.000 0.237 112 P C 0.454 177.596 177.300 -0.264 0.000 1.178 112 P CA 0.915 63.718 63.100 -0.496 0.000 0.766 112 P CB 0.037 31.056 31.700 -1.134 0.000 0.876 113 T N -1.703 112.612 114.554 -0.399 0.000 2.728 113 T HA 0.572 4.937 4.350 0.026 0.000 0.296 113 T C 0.656 174.815 174.700 -0.902 0.000 0.940 113 T CA -0.733 60.904 62.100 -0.770 0.000 1.013 113 T CB 1.274 69.560 68.868 -0.969 0.000 0.912 113 T HN -0.004 nan 8.240 nan 0.000 0.484 114 G N 2.728 111.190 108.800 -0.564 0.000 2.395 114 G HA2 0.574 4.550 3.960 0.026 0.000 0.283 114 G HA3 0.574 4.550 3.960 0.026 0.000 0.283 114 G C -1.005 173.825 174.900 -0.117 0.000 1.178 114 G CA -0.611 44.052 45.100 -0.728 0.000 0.837 114 G HN 0.585 nan 8.290 nan 0.000 0.518 115 F N -0.203 119.529 119.950 -0.364 0.000 2.579 115 F HA 0.499 5.037 4.527 0.018 0.000 0.324 115 F C 0.623 176.338 175.800 -0.142 0.000 1.058 115 F CA -2.153 55.724 58.000 -0.206 0.000 0.944 115 F CB 1.851 40.702 39.000 -0.249 0.000 1.245 115 F HN 0.382 nan 8.300 nan 0.000 0.477 116 K N 2.983 123.456 120.400 0.122 0.000 2.491 116 K HA 0.084 4.419 4.320 0.026 0.000 0.279 116 K C -2.519 174.100 176.600 0.032 0.000 1.026 116 K CA -0.922 55.394 56.287 0.049 0.000 1.070 116 K CB 0.206 32.722 32.500 0.027 0.000 0.887 116 K HN 0.189 nan 8.250 nan 0.000 0.481 117 P HA 0.217 nan 4.420 nan 0.000 0.272 117 P C -0.410 176.884 177.300 -0.010 0.000 1.230 117 P CA -0.207 62.866 63.100 -0.045 0.000 0.788 117 P CB 1.120 32.800 31.700 -0.034 0.000 0.949 118 G N 0.170 108.960 108.800 -0.017 0.000 2.359 118 G HA2 -0.022 3.953 3.960 0.026 0.000 0.293 118 G HA3 -0.022 3.953 3.960 0.026 0.000 0.293 118 G C 0.037 174.958 174.900 0.036 0.000 1.300 118 G CA -0.630 44.482 45.100 0.020 0.000 0.888 118 G HN 0.293 nan 8.290 nan 0.000 0.541 119 K N -0.021 120.396 120.400 0.028 0.000 2.155 119 K HA 0.038 4.373 4.320 0.026 0.000 0.203 119 K C 0.556 177.108 176.600 -0.081 0.000 1.052 119 K CA 0.836 57.120 56.287 -0.004 0.000 0.948 119 K CB 0.022 32.513 32.500 -0.015 0.000 0.728 119 K HN 0.436 nan 8.250 nan 0.000 0.448 120 E N 0.514 120.704 120.200 -0.017 0.000 2.289 120 E HA 0.003 4.369 4.350 0.026 0.000 0.278 120 E C 0.438 177.152 176.600 0.191 0.000 1.032 120 E CA -0.065 56.334 56.400 -0.001 0.000 0.854 120 E CB 0.595 30.334 29.700 0.065 0.000 1.046 120 E HN 0.031 nan 8.360 nan 0.000 0.409 121 F N 0.698 120.782 119.950 0.224 0.000 2.407 121 F HA 0.023 4.564 4.527 0.023 0.000 0.299 121 F C 0.933 176.973 175.800 0.400 0.000 1.097 121 F CA 0.437 58.627 58.000 0.316 0.000 1.422 121 F CB -0.062 38.952 39.000 0.024 0.000 1.067 121 F HN 0.302 nan 8.300 nan 0.000 0.539 122 F N 1.787 122.003 119.950 0.443 0.000 2.564 122 F HA 0.353 4.898 4.527 0.032 0.000 0.361 122 F C -2.322 173.494 175.800 0.026 0.000 1.161 122 F CA -2.922 55.196 58.000 0.196 0.000 1.198 122 F CB 0.354 39.431 39.000 0.128 0.000 1.424 122 F HN -0.277 nan 8.300 nan 0.000 0.517 123 P HA 0.181 nan 4.420 nan 0.000 0.271 123 P C -0.666 176.621 177.300 -0.022 0.000 1.220 123 P CA 0.175 63.300 63.100 0.041 0.000 0.768 123 P CB 1.456 33.175 31.700 0.032 0.000 0.848 124 L N 2.695 123.916 121.223 -0.005 0.000 2.342 124 L HA 0.423 4.779 4.340 0.026 0.000 0.271 124 L C 0.445 177.300 176.870 -0.026 0.000 1.008 124 L CA -1.062 53.763 54.840 -0.025 0.000 0.818 124 L CB 1.764 43.816 42.059 -0.012 0.000 1.296 124 L HN 0.357 nan 8.230 nan 0.000 0.427 125 D N 0.422 120.800 120.400 -0.038 0.000 2.249 125 D HA 0.010 4.665 4.640 0.026 0.000 0.246 125 D C 0.852 177.134 176.300 -0.030 0.000 1.114 125 D CA -0.591 53.388 54.000 -0.035 0.000 0.854 125 D CB 1.316 42.089 40.800 -0.044 0.000 1.132 125 D HN 0.708 nan 8.370 nan 0.000 0.461 126 E N 2.079 122.266 120.200 -0.021 0.000 2.413 126 E HA -0.325 4.041 4.350 0.026 0.000 0.206 126 E C 0.265 176.853 176.600 -0.020 0.000 1.047 126 E CA 1.449 57.839 56.400 -0.017 0.000 0.859 126 E CB 0.000 29.692 29.700 -0.014 0.000 0.771 126 E HN 0.382 nan 8.360 nan 0.000 0.527 127 S N -1.245 114.440 115.700 -0.025 0.000 2.468 127 S HA 0.293 4.779 4.470 0.026 0.000 0.226 127 S C 1.445 176.025 174.600 -0.032 0.000 1.051 127 S CA 0.372 58.556 58.200 -0.027 0.000 0.943 127 S CB 1.068 64.251 63.200 -0.029 0.000 0.810 127 S HN 0.618 nan 8.310 nan 0.000 0.509 128 G N 0.855 109.631 108.800 -0.040 0.000 3.609 128 G HA2 -0.069 3.907 3.960 0.026 0.000 0.219 128 G HA3 -0.069 3.907 3.960 0.026 0.000 0.219 128 G C -0.192 174.672 174.900 -0.061 0.000 0.951 128 G CA -0.648 44.423 45.100 -0.047 0.000 0.867 128 G HN 0.250 nan 8.290 nan 0.000 0.478 129 N N 0.787 119.448 118.700 -0.065 0.000 2.482 129 N HA 0.313 5.069 4.740 0.026 0.000 0.260 129 N C -0.102 175.348 175.510 -0.099 0.000 1.236 129 N CA 0.099 53.100 53.050 -0.082 0.000 0.938 129 N CB 2.344 40.783 38.487 -0.079 0.000 1.128 129 N HN 0.091 nan 8.380 nan 0.000 0.448 130 V N 2.417 122.245 119.914 -0.143 0.000 2.614 130 V HA 0.059 4.195 4.120 0.026 0.000 0.291 130 V C -0.048 175.925 176.094 -0.201 0.000 1.049 130 V CA -0.413 61.738 62.300 -0.248 0.000 1.038 130 V CB 1.151 32.675 31.823 -0.499 0.000 0.980 130 V HN 0.264 nan 8.190 nan 0.000 0.481 131 V N 10.402 130.211 119.914 -0.175 0.000 2.405 131 V HA 0.257 4.392 4.120 0.026 0.000 0.264 131 V C -1.961 174.094 176.094 -0.065 0.000 1.048 131 V CA -1.188 61.052 62.300 -0.100 0.000 0.966 131 V CB 0.798 32.586 31.823 -0.058 0.000 1.015 131 V HN 0.836 nan 8.190 nan 0.000 0.477 132 P HA 0.253 nan 4.420 nan 0.000 0.276 132 P C -0.360 176.952 177.300 0.019 0.000 1.252 132 P CA -0.261 62.839 63.100 -0.000 0.000 0.802 132 P CB 0.847 32.380 31.700 -0.279 0.000 1.035 133 S N -0.359 115.383 115.700 0.069 0.000 2.651 133 S HA 0.262 4.747 4.470 0.026 0.000 0.291 133 S C 0.576 175.189 174.600 0.021 0.000 1.141 133 S CA -0.355 57.865 58.200 0.033 0.000 1.027 133 S CB 0.690 63.911 63.200 0.035 0.000 1.043 133 S HN 0.341 nan 8.310 nan 0.000 0.530 134 D N 1.309 121.718 120.400 0.015 0.000 2.340 134 D HA 0.171 4.826 4.640 0.026 0.000 0.220 134 D C 0.032 176.355 176.300 0.037 0.000 1.039 134 D CA 0.366 54.374 54.000 0.012 0.000 0.866 134 D CB 0.062 40.864 40.800 0.003 0.000 0.913 134 D HN 0.522 nan 8.370 nan 0.000 0.523 135 T N 1.272 115.863 114.554 0.062 0.000 2.869 135 T HA 0.151 4.517 4.350 0.026 0.000 0.295 135 T C 0.221 174.984 174.700 0.105 0.000 0.987 135 T CA -0.720 61.429 62.100 0.082 0.000 1.109 135 T CB 0.745 69.674 68.868 0.101 0.000 0.932 135 T HN 0.244 nan 8.240 nan 0.000 0.518 136 N N 2.815 121.570 118.700 0.092 0.000 2.478 136 N HA 0.211 4.966 4.740 0.026 0.000 0.275 136 N C 0.719 176.298 175.510 0.115 0.000 1.221 136 N CA -0.773 52.333 53.050 0.094 0.000 0.979 136 N CB 1.041 39.564 38.487 0.061 0.000 1.202 136 N HN 0.181 nan 8.380 nan 0.000 0.564 137 I N 0.549 121.183 120.570 0.106 0.000 2.394 137 I HA -0.068 4.118 4.170 0.026 0.000 0.251 137 I C 2.234 178.457 176.117 0.177 0.000 1.136 137 I CA 0.485 61.875 61.300 0.149 0.000 1.425 137 I CB -0.855 37.244 38.000 0.164 0.000 1.079 137 I HN 0.535 nan 8.210 nan 0.000 0.425 138 L N -0.250 121.054 121.223 0.136 0.000 2.079 138 L HA -0.233 4.122 4.340 0.026 0.000 0.210 138 L C 2.006 178.980 176.870 0.173 0.000 1.081 138 L CA 1.321 56.256 54.840 0.158 0.000 0.752 138 L CB -0.763 41.354 42.059 0.096 0.000 0.896 138 L HN 0.200 nan 8.230 nan 0.000 0.433 139 D N -0.710 119.763 120.400 0.121 0.000 2.149 139 D HA -0.111 4.544 4.640 0.026 0.000 0.201 139 D C 2.208 178.561 176.300 0.088 0.000 0.972 139 D CA 1.405 55.461 54.000 0.094 0.000 0.835 139 D CB -0.162 40.680 40.800 0.071 0.000 0.966 139 D HN 0.241 nan 8.370 nan 0.000 0.476 140 T N 0.377 114.987 114.554 0.094 0.000 2.746 140 T HA -0.174 4.192 4.350 0.026 0.000 0.267 140 T C 1.652 176.396 174.700 0.074 0.000 1.039 140 T CA 0.714 62.837 62.100 0.037 0.000 1.142 140 T CB -0.303 68.523 68.868 -0.070 0.000 0.866 140 T HN 0.373 nan 8.240 nan 0.000 0.444 141 W N 1.857 123.143 121.300 -0.022 0.000 2.338 141 W HA -0.159 4.510 4.660 0.015 0.000 0.304 141 W C 2.561 179.085 176.519 0.009 0.000 1.212 141 W CA 1.156 58.494 57.345 -0.012 0.000 1.264 141 W CB -0.364 29.099 29.460 0.004 0.000 1.142 141 W HN 0.308 nan 8.180 nan 0.000 0.512 142 A N 0.831 123.683 122.820 0.053 0.000 1.940 142 A HA -0.128 4.208 4.320 0.026 0.000 0.219 142 A C 2.108 179.626 177.584 -0.110 0.000 1.176 142 A CA 2.567 54.581 52.037 -0.039 0.000 0.631 142 A CB -1.267 17.751 19.000 0.030 0.000 0.814 142 A HN 0.315 nan 8.150 nan 0.000 0.446 143 A N -0.825 121.947 122.820 -0.081 0.000 1.933 143 A HA -0.112 4.224 4.320 0.026 0.000 0.218 143 A C 2.173 179.673 177.584 -0.140 0.000 1.175 143 A CA 1.866 53.856 52.037 -0.078 0.000 0.628 143 A CB -0.467 18.515 19.000 -0.031 0.000 0.814 143 A HN 0.447 nan 8.150 nan 0.000 0.444 144 M N -0.312 119.133 119.600 -0.258 0.000 2.117 144 M HA -0.148 4.348 4.480 0.026 0.000 0.262 144 M C 1.867 177.934 176.300 -0.389 0.000 1.065 144 M CA 1.493 56.576 55.300 -0.362 0.000 1.114 144 M CB -1.485 30.730 32.600 -0.641 0.000 1.361 144 M HN 0.537 nan 8.290 nan 0.000 0.408 145 E N 0.237 120.163 120.200 -0.455 0.000 2.118 145 E HA -0.204 4.162 4.350 0.026 0.000 0.195 145 E C 1.890 178.467 176.600 -0.039 0.000 0.992 145 E CA 1.088 57.386 56.400 -0.170 0.000 0.804 145 E CB -0.157 29.468 29.700 -0.125 0.000 0.741 145 E HN 0.603 nan 8.360 nan 0.000 0.458 146 E N 0.624 120.776 120.200 -0.080 0.000 2.153 146 E HA -0.166 4.200 4.350 0.026 0.000 0.194 146 E C 2.182 178.747 176.600 -0.058 0.000 0.988 146 E CA 0.660 57.034 56.400 -0.043 0.000 0.811 146 E CB -0.072 29.601 29.700 -0.045 0.000 0.746 146 E HN 0.289 nan 8.360 nan 0.000 0.466 147 L N 0.507 121.674 121.223 -0.093 0.000 2.083 147 L HA -0.173 4.183 4.340 0.026 0.000 0.209 147 L C 2.470 179.266 176.870 -0.122 0.000 1.083 147 L CA 0.646 55.422 54.840 -0.107 0.000 0.752 147 L CB -0.508 41.481 42.059 -0.117 0.000 0.899 147 L HN 0.043 nan 8.230 nan 0.000 0.433 148 V N -0.206 119.619 119.914 -0.149 0.000 2.287 148 V HA -0.293 3.842 4.120 0.026 0.000 0.248 148 V C 1.898 177.914 176.094 -0.130 0.000 1.053 148 V CA 1.952 64.127 62.300 -0.208 0.000 1.027 148 V CB -0.507 31.061 31.823 -0.425 0.000 0.646 148 V HN 0.440 nan 8.190 nan 0.000 0.447 149 D N -0.316 120.063 120.400 -0.035 0.000 2.348 149 D HA -0.082 4.573 4.640 0.026 0.000 0.216 149 D C 1.857 178.139 176.300 -0.030 0.000 0.970 149 D CA 0.681 54.684 54.000 0.005 0.000 0.889 149 D CB -0.007 40.828 40.800 0.059 0.000 0.912 149 D HN 0.614 nan 8.370 nan 0.000 0.524 150 E N -0.672 119.496 120.200 -0.052 0.000 2.481 150 E HA 0.240 4.605 4.350 0.026 0.000 0.198 150 E C 1.225 177.785 176.600 -0.068 0.000 1.027 150 E CA 0.207 56.574 56.400 -0.054 0.000 0.900 150 E CB 0.748 30.415 29.700 -0.055 0.000 0.993 150 E HN 0.161 nan 8.360 nan 0.000 0.482 151 G N 1.349 110.096 108.800 -0.089 0.000 2.159 151 G HA2 -0.259 3.716 3.960 0.026 0.000 0.256 151 G HA3 -0.259 3.716 3.960 0.026 0.000 0.256 151 G C 0.897 175.745 174.900 -0.086 0.000 0.977 151 G CA 0.157 45.196 45.100 -0.102 0.000 0.652 151 G HN 0.220 nan 8.290 nan 0.000 0.531 152 L N -0.154 121.014 121.223 -0.091 0.000 2.240 152 L HA 0.277 4.632 4.340 0.026 0.000 0.211 152 L C 1.581 178.397 176.870 -0.090 0.000 1.106 152 L CA 2.068 56.853 54.840 -0.092 0.000 0.793 152 L CB -0.884 41.090 42.059 -0.143 0.000 0.927 152 L HN 0.841 nan 8.230 nan 0.000 0.446 153 V N -4.480 115.368 119.914 -0.111 0.000 2.841 153 V HA 0.445 4.581 4.120 0.026 0.000 0.310 153 V C 0.720 176.736 176.094 -0.129 0.000 1.090 153 V CA -0.926 61.314 62.300 -0.100 0.000 0.930 153 V CB 2.517 34.270 31.823 -0.117 0.000 1.014 153 V HN -0.081 nan 8.190 nan 0.000 0.425 154 K N 2.166 122.497 120.400 -0.115 0.000 2.262 154 K HA 0.533 4.869 4.320 0.026 0.000 0.200 154 K C 0.592 177.099 176.600 -0.156 0.000 1.049 154 K CA 1.344 57.530 56.287 -0.168 0.000 0.979 154 K CB 0.724 33.124 32.500 -0.166 0.000 0.773 154 K HN 1.125 nan 8.250 nan 0.000 0.474 155 A N 1.367 124.122 122.820 -0.110 0.000 2.549 155 A HA 0.673 5.008 4.320 0.026 0.000 0.297 155 A C -0.756 176.808 177.584 -0.033 0.000 1.061 155 A CA -0.913 51.085 52.037 -0.066 0.000 0.690 155 A CB 1.236 20.253 19.000 0.029 0.000 1.287 155 A HN 0.186 nan 8.150 nan 0.000 0.402 156 I N -0.804 119.756 120.570 -0.017 0.000 2.740 156 I HA 1.005 5.191 4.170 0.026 0.000 0.303 156 I C 0.185 176.419 176.117 0.196 0.000 1.044 156 I CA -0.768 60.537 61.300 0.008 0.000 1.064 156 I CB 2.280 40.128 38.000 -0.254 0.000 1.249 156 I HN 0.916 nan 8.210 nan 0.000 0.433 157 G N 3.960 112.884 108.800 0.206 0.000 2.731 157 G HA2 0.705 4.681 3.960 0.026 0.000 0.309 157 G HA3 0.705 4.681 3.960 0.026 0.000 0.309 157 G C -1.298 173.620 174.900 0.030 0.000 1.273 157 G CA -0.753 44.450 45.100 0.171 0.000 0.798 157 G HN 0.998 nan 8.290 nan 0.000 0.509 158 I N -2.871 117.579 120.570 -0.200 0.000 3.095 158 I HA 0.893 5.079 4.170 0.026 0.000 0.310 158 I C -1.022 174.925 176.117 -0.284 0.000 1.196 158 I CA -1.068 59.932 61.300 -0.500 0.000 0.985 158 I CB 2.190 39.413 38.000 -1.296 0.000 1.250 158 I HN 0.687 nan 8.210 nan 0.000 0.446 159 S N 2.186 117.785 115.700 -0.169 0.000 2.546 159 S HA 0.432 4.917 4.470 0.026 0.000 0.272 159 S C -0.315 174.328 174.600 0.072 0.000 1.140 159 S CA -0.469 57.709 58.200 -0.036 0.000 0.920 159 S CB 0.961 64.089 63.200 -0.120 0.000 1.083 159 S HN 0.943 nan 8.310 nan 0.000 0.476 160 N N 1.131 119.858 118.700 0.046 0.000 2.741 160 N HA -0.150 4.605 4.740 0.026 0.000 0.250 160 N C -1.119 174.488 175.510 0.162 0.000 1.115 160 N CA 0.884 53.949 53.050 0.025 0.000 0.724 160 N CB -1.440 36.738 38.487 -0.515 0.000 1.090 160 N HN 0.450 nan 8.380 nan 0.000 0.558 161 F N 1.891 121.810 119.950 -0.053 0.000 2.410 161 F HA 0.255 4.796 4.527 0.023 0.000 0.348 161 F C 1.458 177.257 175.800 -0.002 0.000 1.106 161 F CA -1.213 56.754 58.000 -0.055 0.000 1.163 161 F CB 0.619 39.578 39.000 -0.068 0.000 1.129 161 F HN 0.086 nan 8.300 nan 0.000 0.516 162 N N 1.601 120.343 118.700 0.071 0.000 2.364 162 N HA 0.007 4.762 4.740 0.026 0.000 0.264 162 N C 1.205 176.725 175.510 0.017 0.000 1.263 162 N CA -0.115 52.968 53.050 0.055 0.000 0.959 162 N CB -0.114 38.358 38.487 -0.025 0.000 1.204 162 N HN 0.697 nan 8.380 nan 0.000 0.550 163 H N -0.325 118.612 119.070 -0.221 0.000 2.423 163 H HA 0.007 4.580 4.556 0.028 0.000 0.297 163 H C 1.218 176.331 175.328 -0.358 0.000 1.075 163 H CA 1.196 57.039 56.048 -0.342 0.000 1.342 163 H CB 0.105 29.422 29.762 -0.741 0.000 1.395 163 H HN 0.499 nan 8.280 nan 0.000 0.530 164 L N 0.469 121.323 121.223 -0.615 0.000 2.217 164 L HA -0.127 4.229 4.340 0.026 0.000 0.211 164 L C 2.770 179.474 176.870 -0.277 0.000 1.107 164 L CA 0.849 55.356 54.840 -0.555 0.000 0.783 164 L CB -0.221 41.606 42.059 -0.386 0.000 0.919 164 L HN 0.336 nan 8.230 nan 0.000 0.442 165 Q N -0.742 118.957 119.800 -0.168 0.000 2.123 165 Q HA -0.126 4.230 4.340 0.026 0.000 0.199 165 Q C 2.356 178.418 176.000 0.103 0.000 0.966 165 Q CA 1.083 56.854 55.803 -0.055 0.000 0.845 165 Q CB -0.022 28.620 28.738 -0.160 0.000 0.907 165 Q HN 0.322 nan 8.270 nan 0.000 0.439 166 V N 1.355 121.345 119.914 0.126 0.000 2.287 166 V HA -0.297 3.839 4.120 0.026 0.000 0.248 166 V C 2.172 178.302 176.094 0.060 0.000 1.053 166 V CA 2.183 64.554 62.300 0.118 0.000 1.027 166 V CB -0.575 31.395 31.823 0.244 0.000 0.646 166 V HN 0.419 nan 8.190 nan 0.000 0.447 167 E N -0.303 119.906 120.200 0.015 0.000 2.085 167 E HA -0.250 4.115 4.350 0.026 0.000 0.194 167 E C 2.278 178.849 176.600 -0.050 0.000 0.994 167 E CA 1.600 57.994 56.400 -0.011 0.000 0.801 167 E CB -0.149 29.425 29.700 -0.211 0.000 0.743 167 E HN 0.557 nan 8.360 nan 0.000 0.453 168 M N 0.260 119.815 119.600 -0.074 0.000 2.080 168 M HA -0.205 4.291 4.480 0.026 0.000 0.260 168 M C 2.330 178.589 176.300 -0.069 0.000 1.068 168 M CA 1.448 56.712 55.300 -0.060 0.000 1.109 168 M CB -0.310 32.260 32.600 -0.050 0.000 1.342 168 M HN 0.238 nan 8.290 nan 0.000 0.405 169 I N 0.238 120.741 120.570 -0.113 0.000 2.202 169 I HA -0.290 3.896 4.170 0.026 0.000 0.242 169 I C 2.256 178.245 176.117 -0.214 0.000 1.091 169 I CA 1.306 62.449 61.300 -0.261 0.000 1.368 169 I CB -0.507 37.162 38.000 -0.552 0.000 1.058 169 I HN 0.302 nan 8.210 nan 0.000 0.410 170 L N 0.427 121.562 121.223 -0.147 0.000 2.187 170 L HA -0.205 4.151 4.340 0.026 0.000 0.213 170 L C 1.406 178.251 176.870 -0.042 0.000 1.100 170 L CA 1.610 56.400 54.840 -0.084 0.000 0.765 170 L CB -0.681 41.360 42.059 -0.029 0.000 0.904 170 L HN 0.363 nan 8.230 nan 0.000 0.437 171 N N -0.490 118.190 118.700 -0.034 0.000 2.270 171 N HA 0.002 4.758 4.740 0.026 0.000 0.198 171 N C 0.322 175.823 175.510 -0.015 0.000 1.117 171 N CA -0.211 52.829 53.050 -0.017 0.000 0.845 171 N CB 0.352 38.831 38.487 -0.014 0.000 0.980 171 N HN 0.163 nan 8.380 nan 0.000 0.486 172 K N 2.776 123.164 120.400 -0.021 0.000 2.472 172 K HA 0.054 4.390 4.320 0.026 0.000 0.280 172 K C -2.469 174.141 176.600 0.017 0.000 1.028 172 K CA -1.219 55.071 56.287 0.005 0.000 1.045 172 K CB 0.435 32.951 32.500 0.026 0.000 0.902 172 K HN -0.149 nan 8.250 nan 0.000 0.478 173 P HA 0.002 nan 4.420 nan 0.000 0.264 173 P C 0.141 177.454 177.300 0.021 0.000 1.193 173 P CA 0.744 63.853 63.100 0.015 0.000 0.763 173 P CB 0.695 32.403 31.700 0.014 0.000 0.810 174 G N 2.085 110.891 108.800 0.010 0.000 2.148 174 G HA2 -0.278 3.698 3.960 0.026 0.000 0.254 174 G HA3 -0.278 3.698 3.960 0.026 0.000 0.254 174 G C 0.005 174.910 174.900 0.008 0.000 0.981 174 G CA -0.293 44.809 45.100 0.003 0.000 0.670 174 G HN 0.608 nan 8.290 nan 0.000 0.528 175 L N 0.343 121.582 121.223 0.027 0.000 2.601 175 L HA 0.390 4.745 4.340 0.026 0.000 0.277 175 L C 1.466 178.332 176.870 -0.008 0.000 1.219 175 L CA 1.812 56.689 54.840 0.062 0.000 0.915 175 L CB 0.578 42.669 42.059 0.054 0.000 1.160 175 L HN 0.301 nan 8.230 nan 0.000 0.494 176 K N 3.521 123.886 120.400 -0.058 0.000 2.262 176 K HA 0.108 4.444 4.320 0.026 0.000 0.200 176 K C -0.634 175.670 176.600 -0.495 0.000 1.058 176 K CA 0.257 56.337 56.287 -0.346 0.000 0.974 176 K CB 0.297 32.488 32.500 -0.515 0.000 0.910 176 K HN 0.566 nan 8.250 nan 0.000 0.484 177 Y N 1.557 121.962 120.300 0.175 0.000 2.361 177 Y HA 0.350 4.915 4.550 0.024 0.000 0.337 177 Y C -0.603 175.506 175.900 0.348 0.000 0.965 177 Y CA -1.219 56.994 58.100 0.189 0.000 1.091 177 Y CB 1.566 40.090 38.460 0.108 0.000 1.182 177 Y HN -0.221 nan 8.280 nan 0.000 0.450 178 K N 4.043 124.648 120.400 0.340 0.000 2.319 178 K HA 0.236 4.571 4.320 0.026 0.000 0.265 178 K C -2.502 174.276 176.600 0.297 0.000 1.000 178 K CA -1.587 54.824 56.287 0.206 0.000 0.943 178 K CB 0.055 32.604 32.500 0.081 0.000 0.950 178 K HN 0.300 nan 8.250 nan 0.000 0.485 179 P HA -0.060 nan 4.420 nan 0.000 0.265 179 P C -0.487 176.858 177.300 0.076 0.000 1.193 179 P CA 0.255 63.406 63.100 0.085 0.000 0.765 179 P CB 0.909 32.435 31.700 -0.290 0.000 0.823 180 A N 3.213 126.102 122.820 0.115 0.000 2.021 180 A HA 0.176 4.511 4.320 0.026 0.000 0.216 180 A C 0.657 178.255 177.584 0.024 0.000 1.163 180 A CA 1.178 53.253 52.037 0.064 0.000 0.676 180 A CB 0.054 19.104 19.000 0.083 0.000 0.818 180 A HN 0.426 nan 8.150 nan 0.000 0.453 181 V N -0.041 119.882 119.914 0.015 0.000 2.888 181 V HA 0.287 4.423 4.120 0.026 0.000 0.309 181 V C -1.019 175.048 176.094 -0.045 0.000 1.114 181 V CA -0.928 61.370 62.300 -0.005 0.000 0.940 181 V CB 1.988 33.828 31.823 0.028 0.000 1.021 181 V HN 0.495 nan 8.190 nan 0.000 0.426 182 N N 2.765 121.439 118.700 -0.043 0.000 2.443 182 N HA 0.380 5.136 4.740 0.026 0.000 0.269 182 N C -0.841 174.668 175.510 -0.002 0.000 0.985 182 N CA -0.447 52.572 53.050 -0.051 0.000 0.921 182 N CB 1.541 40.010 38.487 -0.030 0.000 1.195 182 N HN 0.801 nan 8.380 nan 0.000 0.492 183 Q N 5.673 125.482 119.800 0.016 0.000 2.331 183 Q HA 0.423 4.779 4.340 0.026 0.000 0.257 183 Q C -0.822 175.251 176.000 0.122 0.000 0.957 183 Q CA -0.540 55.314 55.803 0.085 0.000 0.923 183 Q CB 0.704 29.509 28.738 0.111 0.000 1.212 183 Q HN 0.669 nan 8.270 nan 0.000 0.443 184 I N -0.341 120.237 120.570 0.013 0.000 2.969 184 I HA 0.548 4.733 4.170 0.026 0.000 0.307 184 I C -0.698 174.971 176.117 -0.747 0.000 1.149 184 I CA -1.243 59.928 61.300 -0.215 0.000 1.008 184 I CB 2.079 40.018 38.000 -0.101 0.000 1.232 184 I HN 0.534 nan 8.210 nan 0.000 0.435 185 E N 2.351 121.818 120.200 -1.222 0.000 2.384 185 E HA 0.322 4.688 4.350 0.026 0.000 0.266 185 E C -1.496 174.811 176.600 -0.489 0.000 1.012 185 E CA -0.172 55.566 56.400 -1.104 0.000 0.901 185 E CB 1.122 30.394 29.700 -0.712 0.000 0.967 185 E HN 0.743 nan 8.360 nan 0.000 0.435 186 C N 5.188 124.305 119.300 -0.305 0.000 3.046 186 C HA 0.574 5.049 4.460 0.026 0.000 0.388 186 C C -1.829 173.099 174.990 -0.104 0.000 1.041 186 C CA -0.355 58.497 59.018 -0.277 0.000 1.241 186 C CB 0.067 27.703 27.740 -0.174 0.000 1.638 186 C HN 1.066 nan 8.230 nan 0.000 0.539 187 H N 2.242 121.393 119.070 0.136 0.000 2.876 187 H HA 0.460 5.032 4.556 0.026 0.000 0.284 187 H C -2.995 172.498 175.328 0.276 0.000 1.445 187 H CA -1.122 55.057 56.048 0.217 0.000 1.141 187 H CB -0.091 29.766 29.762 0.158 0.000 1.816 187 H HN 0.088 nan 8.280 nan 0.000 0.511 188 P HA -0.117 nan 4.420 nan 0.000 0.221 188 P C 0.279 177.828 177.300 0.414 0.000 1.145 188 P CA 1.368 64.612 63.100 0.241 0.000 0.795 188 P CB 0.003 31.673 31.700 -0.049 0.000 0.775 189 Y N -1.909 118.746 120.300 0.592 0.000 2.466 189 Y HA 0.359 4.924 4.550 0.026 0.000 0.272 189 Y C 0.966 177.096 175.900 0.383 0.000 1.169 189 Y CA -0.589 57.804 58.100 0.488 0.000 1.285 189 Y CB -0.166 38.619 38.460 0.541 0.000 1.078 189 Y HN -0.132 nan 8.280 nan 0.000 0.523 190 L N 0.334 121.693 121.223 0.226 0.000 2.440 190 L HA 0.268 4.624 4.340 0.026 0.000 0.261 190 L C 0.864 177.655 176.870 -0.131 0.000 1.382 190 L CA 0.086 54.895 54.840 -0.053 0.000 0.871 190 L CB 0.260 42.147 42.059 -0.287 0.000 1.052 190 L HN 0.059 nan 8.230 nan 0.000 0.509 191 T N -2.079 112.486 114.554 0.018 0.000 3.067 191 T HA -0.004 4.362 4.350 0.026 0.000 0.261 191 T C 0.777 175.455 174.700 -0.037 0.000 1.110 191 T CA 0.535 62.655 62.100 0.034 0.000 1.113 191 T CB -0.200 68.735 68.868 0.112 0.000 0.917 191 T HN 0.567 nan 8.240 nan 0.000 0.499 192 Q N 0.448 120.220 119.800 -0.046 0.000 2.411 192 Q HA -0.274 4.081 4.340 0.026 0.000 0.305 192 Q C 0.694 176.659 176.000 -0.058 0.000 1.273 192 Q CA 0.792 56.567 55.803 -0.046 0.000 0.895 192 Q CB -1.336 27.368 28.738 -0.056 0.000 1.198 192 Q HN 0.688 nan 8.270 nan 0.000 0.470 193 E N 0.579 120.736 120.200 -0.072 0.000 2.097 193 E HA -0.212 4.154 4.350 0.026 0.000 0.196 193 E C 1.685 178.197 176.600 -0.146 0.000 1.000 193 E CA 1.723 58.066 56.400 -0.095 0.000 0.804 193 E CB 0.097 29.746 29.700 -0.085 0.000 0.740 193 E HN 0.397 nan 8.360 nan 0.000 0.454 194 K N -0.104 120.139 120.400 -0.262 0.000 2.025 194 K HA -0.140 4.196 4.320 0.026 0.000 0.207 194 K C 2.162 178.626 176.600 -0.226 0.000 1.049 194 K CA 0.990 56.971 56.287 -0.508 0.000 0.933 194 K CB -0.237 31.509 32.500 -1.257 0.000 0.714 194 K HN 0.089 nan 8.250 nan 0.000 0.438 195 L N 1.663 122.913 121.223 0.044 0.000 2.093 195 L HA -0.068 4.288 4.340 0.026 0.000 0.208 195 L C 1.940 178.925 176.870 0.192 0.000 1.085 195 L CA 1.334 56.365 54.840 0.319 0.000 0.755 195 L CB -0.209 42.042 42.059 0.321 0.000 0.904 195 L HN 0.115 nan 8.230 nan 0.000 0.435 196 I N -0.921 119.683 120.570 0.058 0.000 2.226 196 I HA -0.275 3.911 4.170 0.026 0.000 0.245 196 I C 2.552 178.673 176.117 0.006 0.000 1.100 196 I CA 1.161 62.468 61.300 0.012 0.000 1.374 196 I CB -0.439 37.533 38.000 -0.046 0.000 1.057 196 I HN 0.408 nan 8.210 nan 0.000 0.413 197 Q N 0.370 120.167 119.800 -0.005 0.000 2.084 197 Q HA -0.264 4.091 4.340 0.026 0.000 0.202 197 Q C 2.199 178.222 176.000 0.037 0.000 0.978 197 Q CA 1.952 57.748 55.803 -0.011 0.000 0.844 197 Q CB -0.418 28.296 28.738 -0.040 0.000 0.898 197 Q HN 0.535 nan 8.270 nan 0.000 0.426 198 Y N 0.471 120.770 120.300 -0.001 0.000 2.097 198 Y HA -0.300 4.265 4.550 0.025 0.000 0.282 198 Y C 2.554 178.488 175.900 0.056 0.000 1.152 198 Y CA 1.930 60.062 58.100 0.054 0.000 1.136 198 Y CB -0.749 37.792 38.460 0.134 0.000 0.975 198 Y HN 0.206 nan 8.280 nan 0.000 0.498 199 C N 0.545 119.823 119.300 -0.036 0.000 2.432 199 C HA -0.224 4.252 4.460 0.026 0.000 0.277 199 C C 2.641 177.531 174.990 -0.166 0.000 1.249 199 C CA 1.509 60.443 59.018 -0.140 0.000 1.725 199 C CB -1.252 26.488 27.740 -0.000 0.000 2.028 199 C HN 0.638 nan 8.230 nan 0.000 0.477 200 Q N 0.970 120.708 119.800 -0.103 0.000 2.124 200 Q HA -0.167 4.189 4.340 0.026 0.000 0.202 200 Q C 2.349 178.281 176.000 -0.114 0.000 0.977 200 Q CA 1.933 57.680 55.803 -0.093 0.000 0.850 200 Q CB -0.324 28.372 28.738 -0.070 0.000 0.901 200 Q HN 0.861 nan 8.270 nan 0.000 0.429 201 S N 0.216 115.833 115.700 -0.139 0.000 2.474 201 S HA -0.041 4.445 4.470 0.026 0.000 0.235 201 S C 1.498 176.002 174.600 -0.160 0.000 0.997 201 S CA 0.648 58.772 58.200 -0.126 0.000 0.949 201 S CB 0.126 63.267 63.200 -0.099 0.000 0.766 201 S HN 0.098 nan 8.310 nan 0.000 0.517 202 K N 0.730 120.985 120.400 -0.242 0.000 2.387 202 K HA 0.300 4.636 4.320 0.026 0.000 0.198 202 K C 1.312 177.830 176.600 -0.136 0.000 1.022 202 K CA 0.515 56.670 56.287 -0.220 0.000 1.128 202 K CB -0.189 32.098 32.500 -0.355 0.000 0.853 202 K HN 0.563 nan 8.250 nan 0.000 0.523 203 G N 1.891 110.626 108.800 -0.109 0.000 2.148 203 G HA2 -0.264 3.712 3.960 0.026 0.000 0.254 203 G HA3 -0.264 3.712 3.960 0.026 0.000 0.254 203 G C 0.137 174.998 174.900 -0.065 0.000 0.981 203 G CA -0.010 45.047 45.100 -0.072 0.000 0.670 203 G HN 0.316 nan 8.290 nan 0.000 0.528 204 I N 1.156 121.674 120.570 -0.086 0.000 2.352 204 I HA 0.313 4.498 4.170 0.026 0.000 0.290 204 I C 0.954 177.037 176.117 -0.057 0.000 1.036 204 I CA -0.871 60.388 61.300 -0.068 0.000 1.336 204 I CB 1.443 39.390 38.000 -0.087 0.000 1.407 204 I HN -0.126 nan 8.210 nan 0.000 0.497 205 V N 7.689 127.578 119.914 -0.042 0.000 2.614 205 V HA 0.100 4.235 4.120 0.026 0.000 0.291 205 V C 0.322 176.396 176.094 -0.032 0.000 1.049 205 V CA -0.371 61.904 62.300 -0.042 0.000 1.038 205 V CB 1.478 33.275 31.823 -0.044 0.000 0.980 205 V HN 0.375 nan 8.190 nan 0.000 0.481 206 V N 4.441 124.334 119.914 -0.035 0.000 2.394 206 V HA 0.337 4.473 4.120 0.026 0.000 0.282 206 V C 0.381 176.468 176.094 -0.013 0.000 1.031 206 V CA -0.314 61.972 62.300 -0.024 0.000 0.881 206 V CB 1.769 33.571 31.823 -0.034 0.000 0.982 206 V HN 0.971 nan 8.190 nan 0.000 0.451 207 T N 4.476 119.041 114.554 0.020 0.000 2.767 207 T HA 0.582 4.947 4.350 0.026 0.000 0.284 207 T C 0.193 174.925 174.700 0.052 0.000 0.973 207 T CA -0.222 61.913 62.100 0.058 0.000 0.996 207 T CB 1.396 70.336 68.868 0.120 0.000 0.927 207 T HN 0.871 nan 8.240 nan 0.000 0.456 208 A N 3.929 126.773 122.820 0.041 0.000 2.302 208 A HA 0.587 4.922 4.320 0.026 0.000 0.295 208 A C -0.291 177.380 177.584 0.144 0.000 1.235 208 A CA -0.649 51.402 52.037 0.023 0.000 0.876 208 A CB -0.358 18.639 19.000 -0.005 0.000 1.133 208 A HN 0.813 nan 8.150 nan 0.000 0.533 209 Y N 1.140 121.500 120.300 0.100 0.000 2.458 209 Y HA 0.563 5.128 4.550 0.025 0.000 0.322 209 Y C 0.587 176.612 175.900 0.208 0.000 1.259 209 Y CA -1.434 56.754 58.100 0.146 0.000 1.302 209 Y CB 0.295 38.838 38.460 0.137 0.000 1.314 209 Y HN 0.758 nan 8.280 nan 0.000 0.509 210 S N 1.315 117.364 115.700 0.583 0.000 3.559 210 S HA -0.130 4.356 4.470 0.026 0.000 0.369 210 S C -1.795 173.022 174.600 0.361 0.000 0.987 210 S CA 0.672 59.150 58.200 0.464 0.000 1.187 210 S CB -1.350 62.188 63.200 0.563 0.000 0.914 210 S HN 0.846 nan 8.310 nan 0.000 0.480 211 P HA 0.003 nan 4.420 nan 0.000 0.223 211 P C 0.929 178.339 177.300 0.183 0.000 1.151 211 P CA 0.737 63.984 63.100 0.246 0.000 0.787 211 P CB 0.006 31.815 31.700 0.182 0.000 0.788 212 L N -1.632 119.672 121.223 0.134 0.000 2.628 212 L HA 0.358 4.714 4.340 0.026 0.000 0.229 212 L C 1.418 178.303 176.870 0.025 0.000 1.137 212 L CA 0.474 55.353 54.840 0.066 0.000 0.909 212 L CB -0.843 41.252 42.059 0.060 0.000 1.137 212 L HN 0.053 nan 8.230 nan 0.000 0.470 213 G N -0.007 108.808 108.800 0.024 0.000 2.143 213 G HA2 -0.347 3.629 3.960 0.026 0.000 0.248 213 G HA3 -0.347 3.629 3.960 0.026 0.000 0.248 213 G C 0.539 175.546 174.900 0.180 0.000 0.991 213 G CA 0.398 45.532 45.100 0.056 0.000 0.689 213 G HN 0.329 nan 8.290 nan 0.000 0.522 214 S N -0.442 115.341 115.700 0.139 0.000 3.524 214 S HA -0.153 4.333 4.470 0.026 0.000 0.377 214 S C 0.173 174.780 174.600 0.012 0.000 0.949 214 S CA 1.081 59.332 58.200 0.084 0.000 1.264 214 S CB -0.315 62.981 63.200 0.161 0.000 0.918 214 S HN 0.655 nan 8.310 nan 0.000 0.517 215 P HA -0.109 nan 4.420 nan 0.000 0.221 215 P C 0.831 178.073 177.300 -0.098 0.000 1.145 215 P CA 1.575 64.663 63.100 -0.020 0.000 0.795 215 P CB -0.174 31.514 31.700 -0.022 0.000 0.775 216 D N -0.388 119.911 120.400 -0.169 0.000 2.328 216 D HA -0.051 4.605 4.640 0.026 0.000 0.221 216 D C 0.707 176.761 176.300 -0.410 0.000 1.072 216 D CA -0.261 53.588 54.000 -0.252 0.000 0.850 216 D CB -0.738 39.908 40.800 -0.257 0.000 0.922 216 D HN 0.258 nan 8.370 nan 0.000 0.516 217 R N 1.098 121.318 120.500 -0.467 0.000 2.585 217 R HA 0.084 4.439 4.340 0.026 0.000 0.275 217 R C -1.629 174.220 176.300 -0.751 0.000 1.018 217 R CA -0.734 54.885 56.100 -0.802 0.000 1.072 217 R CB -0.253 29.536 30.300 -0.852 0.000 0.953 217 R HN -0.109 nan 8.270 nan 0.000 0.419 218 P HA -0.105 nan 4.420 nan 0.000 0.226 218 P C 0.268 177.513 177.300 -0.093 0.000 1.153 218 P CA 0.976 63.896 63.100 -0.301 0.000 0.777 218 P CB -0.088 31.545 31.700 -0.112 0.000 0.794 219 W N -0.633 120.717 121.300 0.083 0.000 3.330 219 W HA 0.669 5.345 4.660 0.027 0.000 0.348 219 W C 0.105 176.692 176.519 0.113 0.000 1.205 219 W CA -0.980 56.421 57.345 0.094 0.000 1.841 219 W CB -1.235 28.291 29.460 0.109 0.000 1.084 219 W HN -0.135 nan 8.180 nan 0.000 0.665 220 A N 2.662 125.501 122.820 0.030 0.000 2.531 220 A HA 0.320 4.656 4.320 0.026 0.000 0.236 220 A C 0.425 178.098 177.584 0.149 0.000 1.062 220 A CA 0.179 52.284 52.037 0.113 0.000 0.760 220 A CB 0.257 19.264 19.000 0.012 0.000 0.995 220 A HN 0.256 nan 8.150 nan 0.000 0.501 221 K N 3.339 123.846 120.400 0.177 0.000 2.316 221 K HA 0.359 4.695 4.320 0.026 0.000 0.251 221 K C -2.318 174.330 176.600 0.081 0.000 0.934 221 K CA -1.998 54.365 56.287 0.126 0.000 0.802 221 K CB 1.791 34.379 32.500 0.146 0.000 1.171 221 K HN 0.305 nan 8.250 nan 0.000 0.426 222 P HA -0.266 nan 4.420 nan 0.000 0.218 222 P C 0.719 178.022 177.300 0.004 0.000 1.154 222 P CA 1.702 64.814 63.100 0.020 0.000 0.872 222 P CB 0.247 31.957 31.700 0.016 0.000 0.790 223 E N -0.531 119.678 120.200 0.014 0.000 2.476 223 E HA 0.001 4.366 4.350 0.026 0.000 0.191 223 E C -0.243 176.333 176.600 -0.040 0.000 1.064 223 E CA 0.136 56.530 56.400 -0.010 0.000 0.866 223 E CB -0.675 29.031 29.700 0.009 0.000 0.952 223 E HN 0.215 nan 8.360 nan 0.000 0.492 224 D N 3.799 124.182 120.400 -0.027 0.000 2.362 224 D HA 0.164 4.819 4.640 0.026 0.000 0.242 224 D C -1.966 174.140 176.300 -0.322 0.000 1.132 224 D CA -1.536 52.389 54.000 -0.126 0.000 0.907 224 D CB 0.379 41.214 40.800 0.058 0.000 1.195 224 D HN 0.089 nan 8.370 nan 0.000 0.429 225 P HA 0.056 nan 4.420 nan 0.000 0.271 225 P C -0.659 176.426 177.300 -0.358 0.000 1.218 225 P CA -0.318 62.441 63.100 -0.569 0.000 0.780 225 P CB 0.681 31.782 31.700 -0.998 0.000 0.901 226 S N 2.364 118.006 115.700 -0.097 0.000 2.667 226 S HA 0.263 4.749 4.470 0.026 0.000 0.304 226 S C 1.185 175.792 174.600 0.012 0.000 1.135 226 S CA -0.743 57.436 58.200 -0.036 0.000 1.125 226 S CB -0.293 62.878 63.200 -0.048 0.000 0.996 226 S HN 0.304 nan 8.310 nan 0.000 0.474 227 L N 4.409 125.589 121.223 -0.072 0.000 2.042 227 L HA -0.100 4.255 4.340 0.026 0.000 0.210 227 L C 2.058 178.859 176.870 -0.115 0.000 1.076 227 L CA 1.478 56.178 54.840 -0.234 0.000 0.749 227 L CB -0.348 41.499 42.059 -0.353 0.000 0.893 227 L HN 0.650 nan 8.230 nan 0.000 0.432 228 L N -0.792 120.390 121.223 -0.069 0.000 2.275 228 L HA -0.125 4.231 4.340 0.026 0.000 0.215 228 L C 1.929 178.776 176.870 -0.038 0.000 1.119 228 L CA 0.620 55.434 54.840 -0.044 0.000 0.790 228 L CB -0.236 41.808 42.059 -0.026 0.000 0.919 228 L HN 0.239 nan 8.230 nan 0.000 0.443 229 E N -0.928 119.249 120.200 -0.038 0.000 2.481 229 E HA 0.032 4.398 4.350 0.026 0.000 0.198 229 E C 0.009 176.584 176.600 -0.040 0.000 1.027 229 E CA 0.029 56.407 56.400 -0.036 0.000 0.900 229 E CB -0.070 29.609 29.700 -0.035 0.000 0.993 229 E HN 0.213 nan 8.360 nan 0.000 0.482 230 D N 1.894 122.268 120.400 -0.044 0.000 2.358 230 D HA 0.012 4.668 4.640 0.026 0.000 0.258 230 D C -1.651 174.606 176.300 -0.071 0.000 1.223 230 D CA -1.930 52.036 54.000 -0.056 0.000 0.886 230 D CB 1.603 42.374 40.800 -0.049 0.000 1.120 230 D HN -0.155 nan 8.370 nan 0.000 0.482 231 P HA -0.118 nan 4.420 nan 0.000 0.217 231 P C 1.094 178.361 177.300 -0.054 0.000 1.148 231 P CA 1.151 64.217 63.100 -0.056 0.000 0.828 231 P CB 0.245 31.911 31.700 -0.056 0.000 0.783 232 R N -0.891 119.549 120.500 -0.101 0.000 2.115 232 R HA 0.033 4.389 4.340 0.026 0.000 0.226 232 R C 2.300 178.612 176.300 0.021 0.000 1.100 232 R CA 1.036 57.097 56.100 -0.065 0.000 0.980 232 R CB -0.653 29.502 30.300 -0.241 0.000 0.875 232 R HN 0.263 nan 8.270 nan 0.000 0.445 233 I N 0.742 121.305 120.570 -0.012 0.000 2.480 233 I HA -0.159 4.027 4.170 0.026 0.000 0.251 233 I C 1.849 177.975 176.117 0.016 0.000 1.124 233 I CA 1.018 62.335 61.300 0.029 0.000 1.444 233 I CB -0.198 37.792 38.000 -0.017 0.000 1.098 233 I HN 0.060 nan 8.210 nan 0.000 0.428 234 K N 1.388 121.783 120.400 -0.008 0.000 2.152 234 K HA -0.157 4.178 4.320 0.026 0.000 0.206 234 K C 2.240 178.844 176.600 0.007 0.000 1.048 234 K CA 1.569 57.852 56.287 -0.006 0.000 0.933 234 K CB -0.240 32.249 32.500 -0.018 0.000 0.721 234 K HN 0.321 nan 8.250 nan 0.000 0.447 235 A N 1.250 124.078 122.820 0.013 0.000 1.929 235 A HA -0.097 4.239 4.320 0.026 0.000 0.216 235 A C 2.089 179.695 177.584 0.037 0.000 1.176 235 A CA 1.066 53.114 52.037 0.018 0.000 0.628 235 A CB -0.440 18.572 19.000 0.019 0.000 0.816 235 A HN 0.156 nan 8.150 nan 0.000 0.444 236 I N -0.170 120.443 120.570 0.071 0.000 2.226 236 I HA -0.276 3.910 4.170 0.026 0.000 0.245 236 I C 2.953 179.176 176.117 0.177 0.000 1.100 236 I CA 0.998 62.378 61.300 0.133 0.000 1.374 236 I CB -0.278 37.807 38.000 0.142 0.000 1.057 236 I HN 0.357 nan 8.210 nan 0.000 0.413 237 A N 0.752 123.629 122.820 0.096 0.000 1.902 237 A HA -0.185 4.151 4.320 0.026 0.000 0.217 237 A C 2.556 180.154 177.584 0.024 0.000 1.181 237 A CA 1.901 53.969 52.037 0.052 0.000 0.623 237 A CB -0.885 18.116 19.000 0.003 0.000 0.818 237 A HN 0.426 nan 8.150 nan 0.000 0.443 238 A N -0.106 122.719 122.820 0.008 0.000 1.908 238 A HA -0.204 4.131 4.320 0.026 0.000 0.218 238 A C 2.143 179.707 177.584 -0.033 0.000 1.181 238 A CA 2.109 54.136 52.037 -0.016 0.000 0.627 238 A CB -0.510 18.481 19.000 -0.016 0.000 0.818 238 A HN 0.581 nan 8.150 nan 0.000 0.445 239 K N -1.251 119.124 120.400 -0.042 0.000 2.103 239 K HA -0.202 4.133 4.320 0.026 0.000 0.207 239 K C 1.417 177.886 176.600 -0.218 0.000 1.048 239 K CA 1.594 57.799 56.287 -0.136 0.000 0.930 239 K CB -0.251 32.147 32.500 -0.171 0.000 0.716 239 K HN 0.665 nan 8.250 nan 0.000 0.444 240 H N -0.253 118.796 119.070 -0.035 0.000 2.539 240 H HA 0.025 4.597 4.556 0.026 0.000 0.269 240 H C 0.237 175.475 175.328 -0.150 0.000 0.980 240 H CA 0.352 56.361 56.048 -0.067 0.000 1.152 240 H CB 0.209 29.928 29.762 -0.072 0.000 1.407 240 H HN 0.308 nan 8.280 nan 0.000 0.564 241 N N 1.423 120.099 118.700 -0.040 0.000 2.740 241 N HA -0.167 4.588 4.740 0.026 0.000 0.248 241 N C -0.893 174.531 175.510 -0.143 0.000 1.062 241 N CA 0.528 53.534 53.050 -0.073 0.000 0.704 241 N CB -0.502 37.953 38.487 -0.053 0.000 0.968 241 N HN 0.220 nan 8.380 nan 0.000 0.547 242 K N -0.811 119.476 120.400 -0.188 0.000 2.395 242 K HA 0.527 4.862 4.320 0.026 0.000 0.245 242 K C 0.477 176.989 176.600 -0.146 0.000 1.017 242 K CA -0.279 55.844 56.287 -0.272 0.000 0.852 242 K CB 0.607 32.728 32.500 -0.631 0.000 1.311 242 K HN 0.262 nan 8.250 nan 0.000 0.452 243 T N -2.652 111.836 114.554 -0.111 0.000 2.828 243 T HA 0.025 4.390 4.350 0.026 0.000 0.290 243 T C 1.383 176.062 174.700 -0.036 0.000 1.019 243 T CA 0.016 62.084 62.100 -0.053 0.000 1.031 243 T CB 0.906 69.759 68.868 -0.026 0.000 1.001 243 T HN 0.519 nan 8.240 nan 0.000 0.531 244 T N 0.494 115.038 114.554 -0.017 0.000 2.759 244 T HA -0.109 4.256 4.350 0.026 0.000 0.269 244 T C 2.191 176.897 174.700 0.010 0.000 1.042 244 T CA 1.777 63.873 62.100 -0.005 0.000 1.140 244 T CB -1.096 67.764 68.868 -0.013 0.000 0.864 244 T HN 0.796 nan 8.240 nan 0.000 0.455 245 A N 0.683 123.512 122.820 0.015 0.000 1.902 245 A HA -0.132 4.204 4.320 0.026 0.000 0.217 245 A C 2.253 179.872 177.584 0.059 0.000 1.181 245 A CA 1.854 53.914 52.037 0.037 0.000 0.623 245 A CB -0.698 18.327 19.000 0.041 0.000 0.818 245 A HN 0.691 nan 8.150 nan 0.000 0.443 246 Q N -0.606 119.221 119.800 0.046 0.000 2.124 246 Q HA -0.106 4.250 4.340 0.026 0.000 0.202 246 Q C 2.097 178.209 176.000 0.186 0.000 0.977 246 Q CA 1.552 57.407 55.803 0.087 0.000 0.850 246 Q CB -0.331 28.409 28.738 0.004 0.000 0.901 246 Q HN 0.495 nan 8.270 nan 0.000 0.429 247 V N 0.950 120.949 119.914 0.142 0.000 2.358 247 V HA -0.242 3.894 4.120 0.026 0.000 0.246 247 V C 2.095 178.276 176.094 0.144 0.000 1.047 247 V CA 1.485 63.898 62.300 0.188 0.000 1.035 247 V CB -0.403 31.480 31.823 0.100 0.000 0.658 247 V HN 0.357 nan 8.190 nan 0.000 0.452 248 L N -0.833 120.452 121.223 0.103 0.000 2.191 248 L HA -0.148 4.208 4.340 0.026 0.000 0.212 248 L C 2.213 179.178 176.870 0.158 0.000 1.103 248 L CA 1.434 56.350 54.840 0.127 0.000 0.769 248 L CB -0.395 41.711 42.059 0.078 0.000 0.908 248 L HN 0.298 nan 8.230 nan 0.000 0.438 249 I N -0.910 119.724 120.570 0.107 0.000 2.400 249 I HA -0.182 4.004 4.170 0.026 0.000 0.248 249 I C 2.698 178.803 176.117 -0.020 0.000 1.109 249 I CA 0.521 61.851 61.300 0.050 0.000 1.425 249 I CB -0.106 37.915 38.000 0.034 0.000 1.094 249 I HN 0.126 nan 8.210 nan 0.000 0.425 250 R N 1.101 121.591 120.500 -0.016 0.000 2.092 250 R HA -0.203 4.152 4.340 0.026 0.000 0.231 250 R C 2.164 178.410 176.300 -0.091 0.000 1.119 250 R CA 1.475 57.471 56.100 -0.173 0.000 0.970 250 R CB -0.818 29.297 30.300 -0.309 0.000 0.864 250 R HN 0.257 nan 8.270 nan 0.000 0.440 251 F N 2.465 122.343 119.950 -0.119 0.000 2.043 251 F HA -0.099 4.444 4.527 0.026 0.000 0.297 251 F C -1.009 174.735 175.800 -0.094 0.000 1.121 251 F CA 1.384 59.327 58.000 -0.095 0.000 1.199 251 F CB -1.167 37.808 39.000 -0.040 0.000 0.968 251 F HN 0.098 nan 8.300 nan 0.000 0.478 252 P HA -0.196 nan 4.420 nan 0.000 0.218 252 P C 1.994 179.136 177.300 -0.263 0.000 1.149 252 P CA 1.989 64.861 63.100 -0.381 0.000 0.817 252 P CB -0.383 31.199 31.700 -0.197 0.000 0.785 253 M N -0.490 118.981 119.600 -0.215 0.000 2.106 253 M HA -0.194 4.301 4.480 0.026 0.000 0.259 253 M C 2.237 178.412 176.300 -0.208 0.000 1.068 253 M CA 1.909 57.078 55.300 -0.218 0.000 1.100 253 M CB -0.894 31.525 32.600 -0.301 0.000 1.351 253 M HN -0.015 nan 8.290 nan 0.000 0.404 254 Q N -0.395 119.274 119.800 -0.219 0.000 2.444 254 Q HA 0.005 4.360 4.340 0.026 0.000 0.206 254 Q C 1.153 177.047 176.000 -0.177 0.000 0.948 254 Q CA 0.362 56.056 55.803 -0.181 0.000 0.946 254 Q CB 0.183 28.826 28.738 -0.159 0.000 1.027 254 Q HN 0.496 nan 8.270 nan 0.000 0.513 255 R N 0.665 121.026 120.500 -0.231 0.000 2.356 255 R HA 0.095 4.451 4.340 0.026 0.000 0.234 255 R C -0.194 176.009 176.300 -0.161 0.000 0.929 255 R CA -0.122 55.848 56.100 -0.216 0.000 1.084 255 R CB 0.235 30.345 30.300 -0.316 0.000 1.105 255 R HN 0.146 nan 8.270 nan 0.000 0.515 256 N N 0.916 119.532 118.700 -0.140 0.000 2.758 256 N HA -0.170 4.586 4.740 0.026 0.000 0.248 256 N C -0.868 174.579 175.510 -0.104 0.000 1.076 256 N CA 0.984 53.970 53.050 -0.107 0.000 0.696 256 N CB -1.233 37.201 38.487 -0.087 0.000 0.979 256 N HN 0.274 nan 8.380 nan 0.000 0.550 257 L N -0.529 120.621 121.223 -0.122 0.000 2.334 257 L HA 0.612 4.968 4.340 0.026 0.000 0.270 257 L C 0.894 177.722 176.870 -0.069 0.000 1.018 257 L CA -1.149 53.633 54.840 -0.097 0.000 0.811 257 L CB 1.482 43.467 42.059 -0.123 0.000 1.271 257 L HN -0.254 nan 8.230 nan 0.000 0.443 258 V N 1.523 121.420 119.914 -0.028 0.000 2.686 258 V HA 0.432 4.567 4.120 0.026 0.000 0.295 258 V C -0.117 176.002 176.094 0.041 0.000 1.057 258 V CA -0.413 61.901 62.300 0.023 0.000 1.012 258 V CB 2.040 33.903 31.823 0.066 0.000 1.006 258 V HN 0.466 nan 8.190 nan 0.000 0.477 259 V N 5.821 125.769 119.914 0.057 0.000 2.888 259 V HA 0.612 4.747 4.120 0.026 0.000 0.309 259 V C -0.644 175.494 176.094 0.073 0.000 1.114 259 V CA -0.540 61.795 62.300 0.059 0.000 0.940 259 V CB 2.087 33.922 31.823 0.021 0.000 1.021 259 V HN 0.802 nan 8.190 nan 0.000 0.426 260 I N 4.124 124.755 120.570 0.103 0.000 2.956 260 I HA 0.549 4.735 4.170 0.026 0.000 0.311 260 I C -2.572 173.626 176.117 0.135 0.000 1.436 260 I CA -1.769 59.583 61.300 0.087 0.000 0.872 260 I CB 1.269 39.311 38.000 0.070 0.000 2.099 260 I HN 0.375 nan 8.210 nan 0.000 0.624 261 P HA 0.010 nan 4.420 nan 0.000 0.268 261 P C -0.599 176.774 177.300 0.122 0.000 1.205 261 P CA 0.098 63.286 63.100 0.147 0.000 0.771 261 P CB 1.157 32.949 31.700 0.154 0.000 0.858 262 K N 2.094 122.547 120.400 0.089 0.000 2.156 262 K HA 0.466 4.802 4.320 0.026 0.000 0.271 262 K C -0.886 175.720 176.600 0.011 0.000 0.995 262 K CA -0.358 55.950 56.287 0.036 0.000 0.890 262 K CB 0.889 33.400 32.500 0.018 0.000 1.073 262 K HN 0.488 nan 8.250 nan 0.000 0.454 263 S N 2.186 117.875 115.700 -0.019 0.000 2.537 263 S HA 0.322 4.807 4.470 0.026 0.000 0.271 263 S C -0.210 174.356 174.600 -0.056 0.000 1.148 263 S CA -0.538 57.644 58.200 -0.030 0.000 0.868 263 S CB 1.162 64.361 63.200 -0.001 0.000 1.115 263 S HN 0.407 nan 8.310 nan 0.000 0.461 264 V N 0.867 120.749 119.914 -0.054 0.000 3.483 264 V HA 0.447 4.583 4.120 0.026 0.000 0.301 264 V C 0.306 176.375 176.094 -0.041 0.000 1.389 264 V CA -0.004 62.264 62.300 -0.054 0.000 1.101 264 V CB -0.032 31.758 31.823 -0.055 0.000 0.971 264 V HN 0.699 nan 8.190 nan 0.000 0.434 265 T N 3.466 118.002 114.554 -0.030 0.000 2.738 265 T HA 0.378 4.744 4.350 0.026 0.000 0.298 265 T C -1.752 172.943 174.700 -0.008 0.000 0.962 265 T CA -0.745 61.345 62.100 -0.018 0.000 0.972 265 T CB 1.655 70.517 68.868 -0.011 0.000 0.928 265 T HN 0.182 nan 8.240 nan 0.000 0.474 266 P HA -0.120 nan 4.420 nan 0.000 0.216 266 P C 1.280 178.593 177.300 0.022 0.000 1.153 266 P CA 1.012 64.111 63.100 -0.001 0.000 0.858 266 P CB 0.305 32.003 31.700 -0.003 0.000 0.789 267 E N -0.897 119.317 120.200 0.022 0.000 2.110 267 E HA -0.131 4.235 4.350 0.026 0.000 0.193 267 E C 2.087 178.720 176.600 0.054 0.000 0.988 267 E CA 1.081 57.502 56.400 0.036 0.000 0.804 267 E CB -0.451 29.263 29.700 0.023 0.000 0.745 267 E HN 0.207 nan 8.360 nan 0.000 0.458 268 R N -0.126 120.401 120.500 0.045 0.000 2.119 268 R HA 0.067 4.423 4.340 0.026 0.000 0.222 268 R C 2.305 178.669 176.300 0.107 0.000 1.088 268 R CA 0.787 56.926 56.100 0.064 0.000 0.984 268 R CB -0.247 30.077 30.300 0.041 0.000 0.884 268 R HN 0.192 nan 8.270 nan 0.000 0.447 269 I N 0.834 121.457 120.570 0.088 0.000 2.163 269 I HA -0.320 3.866 4.170 0.026 0.000 0.243 269 I C 2.604 178.896 176.117 0.291 0.000 1.085 269 I CA 1.550 62.929 61.300 0.132 0.000 1.347 269 I CB -0.425 37.563 38.000 -0.020 0.000 1.044 269 I HN 0.193 nan 8.210 nan 0.000 0.408 270 A N 0.051 122.989 122.820 0.196 0.000 1.898 270 A HA -0.242 4.094 4.320 0.026 0.000 0.216 270 A C 2.356 180.076 177.584 0.227 0.000 1.181 270 A CA 1.665 53.833 52.037 0.217 0.000 0.620 270 A CB -0.633 18.445 19.000 0.130 0.000 0.819 270 A HN 0.472 nan 8.150 nan 0.000 0.442 271 E N 0.737 121.036 120.200 0.165 0.000 2.048 271 E HA -0.271 4.094 4.350 0.026 0.000 0.202 271 E C 1.690 178.387 176.600 0.161 0.000 1.021 271 E CA 1.937 58.416 56.400 0.131 0.000 0.825 271 E CB -0.504 29.249 29.700 0.089 0.000 0.756 271 E HN 0.782 nan 8.360 nan 0.000 0.454 272 N N -0.964 117.860 118.700 0.206 0.000 2.364 272 N HA -0.145 4.611 4.740 0.026 0.000 0.183 272 N C 1.560 177.194 175.510 0.207 0.000 1.022 272 N CA 0.539 53.715 53.050 0.209 0.000 0.883 272 N CB -0.158 38.489 38.487 0.266 0.000 0.965 272 N HN 0.117 nan 8.380 nan 0.000 0.438 273 F N 1.485 121.480 119.950 0.075 0.000 2.664 273 F HA 0.162 4.705 4.527 0.026 0.000 0.296 273 F C 1.104 176.958 175.800 0.090 0.000 1.125 273 F CA 0.421 58.394 58.000 -0.045 0.000 1.444 273 F CB 0.307 39.207 39.000 -0.168 0.000 1.114 273 F HN -0.300 nan 8.300 nan 0.000 0.576 274 K N 1.094 121.589 120.400 0.159 0.000 2.751 274 K HA 0.181 4.517 4.320 0.026 0.000 0.252 274 K C 0.319 176.984 176.600 0.108 0.000 1.277 274 K CA 0.082 56.448 56.287 0.131 0.000 1.226 274 K CB -0.185 32.395 32.500 0.132 0.000 1.658 274 K HN 0.207 nan 8.250 nan 0.000 0.303 275 V N -1.834 118.095 119.914 0.025 0.000 3.330 275 V HA 0.251 4.387 4.120 0.026 0.000 0.309 275 V C 0.349 176.295 176.094 -0.245 0.000 1.481 275 V CA -0.264 62.033 62.300 -0.005 0.000 1.068 275 V CB -0.478 31.242 31.823 -0.171 0.000 0.935 275 V HN 0.270 nan 8.190 nan 0.000 0.453 276 F N 2.705 122.591 119.950 -0.107 0.000 2.641 276 F HA 0.373 4.915 4.527 0.026 0.000 0.302 276 F C 1.319 177.076 175.800 -0.072 0.000 1.098 276 F CA 0.255 58.168 58.000 -0.146 0.000 1.318 276 F CB 0.610 39.498 39.000 -0.187 0.000 1.035 276 F HN 0.435 nan 8.300 nan 0.000 0.551 277 D N -0.885 119.599 120.400 0.141 0.000 2.562 277 D HA 0.064 4.720 4.640 0.026 0.000 0.246 277 D C -0.073 176.340 176.300 0.188 0.000 1.347 277 D CA -0.053 54.030 54.000 0.140 0.000 0.800 277 D CB -0.734 40.152 40.800 0.144 0.000 1.111 277 D HN 0.133 nan 8.370 nan 0.000 0.508 278 F N 0.797 120.732 119.950 -0.025 0.000 2.611 278 F HA 0.782 5.325 4.527 0.026 0.000 0.324 278 F C -0.864 174.889 175.800 -0.079 0.000 1.061 278 F CA -1.319 56.663 58.000 -0.031 0.000 0.954 278 F CB 1.587 40.571 39.000 -0.027 0.000 1.301 278 F HN -0.101 nan 8.300 nan 0.000 0.482 279 E N 3.353 123.436 120.200 -0.195 0.000 2.256 279 E HA 0.488 4.853 4.350 0.026 0.000 0.268 279 E C -1.860 174.602 176.600 -0.230 0.000 0.877 279 E CA -0.847 55.365 56.400 -0.314 0.000 0.757 279 E CB 2.072 31.700 29.700 -0.119 0.000 1.183 279 E HN 0.872 nan 8.360 nan 0.000 0.418 280 L N 3.055 124.078 121.223 -0.334 0.000 2.426 280 L HA 0.187 4.543 4.340 0.026 0.000 0.271 280 L C 0.803 177.668 176.870 -0.009 0.000 1.169 280 L CA -0.361 54.381 54.840 -0.164 0.000 0.836 280 L CB 1.041 43.023 42.059 -0.129 0.000 1.112 280 L HN 0.735 nan 8.230 nan 0.000 0.465 281 S N 1.095 116.854 115.700 0.098 0.000 2.600 281 S HA 0.114 4.599 4.470 0.026 0.000 0.265 281 S C 1.125 175.746 174.600 0.036 0.000 1.325 281 S CA -0.513 57.727 58.200 0.067 0.000 1.002 281 S CB 1.375 64.627 63.200 0.087 0.000 0.921 281 S HN 0.606 nan 8.310 nan 0.000 0.554 282 S N 0.512 116.224 115.700 0.020 0.000 2.383 282 S HA -0.197 4.288 4.470 0.026 0.000 0.229 282 S C 1.927 176.536 174.600 0.014 0.000 1.030 282 S CA 1.502 59.709 58.200 0.011 0.000 1.002 282 S CB -0.612 62.589 63.200 0.002 0.000 0.829 282 S HN 0.836 nan 8.310 nan 0.000 0.467 283 Q N 1.007 120.818 119.800 0.018 0.000 2.084 283 Q HA -0.195 4.160 4.340 0.026 0.000 0.202 283 Q C 1.265 177.269 176.000 0.006 0.000 0.978 283 Q CA 1.634 57.444 55.803 0.011 0.000 0.844 283 Q CB -0.115 28.633 28.738 0.016 0.000 0.898 283 Q HN 0.389 nan 8.270 nan 0.000 0.426 284 D N -0.111 120.310 120.400 0.034 0.000 2.117 284 D HA -0.175 4.481 4.640 0.026 0.000 0.197 284 D C 1.923 178.215 176.300 -0.012 0.000 0.987 284 D CA 1.156 55.175 54.000 0.030 0.000 0.829 284 D CB -0.086 40.774 40.800 0.100 0.000 0.961 284 D HN 0.336 nan 8.370 nan 0.000 0.460 285 M N 0.453 120.074 119.600 0.035 0.000 2.086 285 M HA -0.093 4.403 4.480 0.026 0.000 0.261 285 M C 2.247 178.579 176.300 0.054 0.000 1.067 285 M CA 1.170 56.535 55.300 0.108 0.000 1.116 285 M CB -1.378 31.283 32.600 0.101 0.000 1.348 285 M HN -0.047 nan 8.290 nan 0.000 0.407 286 T N 0.545 115.099 114.554 -0.001 0.000 2.746 286 T HA -0.113 4.253 4.350 0.026 0.000 0.267 286 T C 1.845 176.471 174.700 -0.123 0.000 1.039 286 T CA 1.947 64.027 62.100 -0.034 0.000 1.142 286 T CB -0.346 68.505 68.868 -0.027 0.000 0.866 286 T HN 0.411 nan 8.240 nan 0.000 0.444 287 T N 2.362 116.817 114.554 -0.165 0.000 2.708 287 T HA 0.046 4.412 4.350 0.026 0.000 0.266 287 T C 1.994 176.271 174.700 -0.704 0.000 1.037 287 T CA 0.883 62.789 62.100 -0.323 0.000 1.146 287 T CB -0.453 68.300 68.868 -0.192 0.000 0.865 287 T HN 0.240 nan 8.240 nan 0.000 0.435 288 L N 0.426 121.309 121.223 -0.566 0.000 2.083 288 L HA -0.026 4.329 4.340 0.026 0.000 0.209 288 L C 2.429 178.980 176.870 -0.532 0.000 1.083 288 L CA 0.996 55.375 54.840 -0.769 0.000 0.752 288 L CB -0.595 40.866 42.059 -0.997 0.000 0.899 288 L HN 0.239 nan 8.230 nan 0.000 0.433 289 L N -0.378 120.738 121.223 -0.179 0.000 2.187 289 L HA -0.203 4.152 4.340 0.026 0.000 0.213 289 L C 2.730 179.567 176.870 -0.055 0.000 1.100 289 L CA 1.417 56.274 54.840 0.029 0.000 0.765 289 L CB -0.570 41.544 42.059 0.092 0.000 0.904 289 L HN 0.407 nan 8.230 nan 0.000 0.437 290 S N -1.304 114.271 115.700 -0.209 0.000 2.515 290 S HA -0.145 4.341 4.470 0.026 0.000 0.231 290 S C 1.529 176.162 174.600 0.055 0.000 0.987 290 S CA 0.408 58.546 58.200 -0.103 0.000 0.936 290 S CB -0.429 62.686 63.200 -0.141 0.000 0.766 290 S HN 0.397 nan 8.310 nan 0.000 0.528 291 Y N 2.483 122.833 120.300 0.084 0.000 2.529 291 Y HA 0.335 4.901 4.550 0.026 0.000 0.290 291 Y C 1.121 177.160 175.900 0.233 0.000 1.177 291 Y CA -1.647 56.547 58.100 0.156 0.000 1.305 291 Y CB -1.449 37.124 38.460 0.188 0.000 1.047 291 Y HN 0.444 nan 8.280 nan 0.000 0.522 292 N N 2.237 121.116 118.700 0.299 0.000 2.407 292 N HA -0.053 4.703 4.740 0.026 0.000 0.250 292 N C 0.629 176.271 175.510 0.221 0.000 1.236 292 N CA 0.292 53.505 53.050 0.272 0.000 0.879 292 N CB 0.498 39.084 38.487 0.165 0.000 1.088 292 N HN 0.441 nan 8.380 nan 0.000 0.450 293 R N 1.521 122.166 120.500 0.241 0.000 2.544 293 R HA 0.193 4.549 4.340 0.026 0.000 0.426 293 R C -0.319 176.101 176.300 0.199 0.000 0.943 293 R CA -0.394 55.804 56.100 0.164 0.000 1.162 293 R CB -0.965 29.375 30.300 0.068 0.000 1.588 293 R HN 0.651 nan 8.270 nan 0.000 0.563 294 N N 0.567 119.389 118.700 0.204 0.000 2.721 294 N HA -0.229 4.527 4.740 0.026 0.000 0.249 294 N C -1.262 174.385 175.510 0.228 0.000 1.072 294 N CA 0.854 54.002 53.050 0.163 0.000 0.710 294 N CB -0.696 37.858 38.487 0.112 0.000 0.993 294 N HN 0.510 nan 8.380 nan 0.000 0.547 295 W N 1.954 123.346 121.300 0.153 0.000 2.332 295 W HA 0.338 5.016 4.660 0.029 0.000 0.306 295 W C 0.036 176.712 176.519 0.260 0.000 1.149 295 W CA -0.732 56.729 57.345 0.193 0.000 1.271 295 W CB 0.528 30.109 29.460 0.201 0.000 1.243 295 W HN -0.043 nan 8.180 nan 0.000 0.459 296 R N 5.215 125.422 120.500 -0.488 0.000 2.294 296 R HA 0.261 4.616 4.340 0.026 0.000 0.319 296 R C 0.695 176.559 176.300 -0.726 0.000 0.984 296 R CA -0.651 55.162 56.100 -0.479 0.000 0.861 296 R CB 1.834 31.962 30.300 -0.287 0.000 1.104 296 R HN 0.484 nan 8.270 nan 0.000 0.451 297 V N 1.360 121.003 119.914 -0.452 0.000 2.261 297 V HA -0.202 3.934 4.120 0.026 0.000 0.246 297 V C 0.779 177.132 176.094 0.432 0.000 1.047 297 V CA 1.425 63.736 62.300 0.017 0.000 1.015 297 V CB 0.054 32.040 31.823 0.271 0.000 0.642 297 V HN 0.774 nan 8.190 nan 0.000 0.446 298 C N 0.730 120.277 119.300 0.412 0.000 2.258 298 C HA 0.722 5.197 4.460 0.026 0.000 0.321 298 C C 1.180 176.440 174.990 0.451 0.000 1.168 298 C CA -0.358 58.989 59.018 0.548 0.000 1.531 298 C CB -0.086 28.099 27.740 0.741 0.000 2.095 298 C HN 0.530 nan 8.230 nan 0.000 0.449 299 A N 2.533 125.506 122.820 0.255 0.000 2.390 299 A HA 0.389 4.725 4.320 0.026 0.000 0.232 299 A C 0.934 178.738 177.584 0.367 0.000 1.233 299 A CA -0.088 52.152 52.037 0.339 0.000 0.907 299 A CB -0.161 18.925 19.000 0.144 0.000 0.967 299 A HN 1.019 nan 8.150 nan 0.000 0.512 300 L N -0.544 120.753 121.223 0.123 0.000 3.762 300 L HA -0.209 4.146 4.340 0.026 0.000 0.460 300 L C 0.848 177.727 176.870 0.014 0.000 1.255 300 L CA 0.347 55.141 54.840 -0.076 0.000 0.783 300 L CB -1.569 40.192 42.059 -0.497 0.000 1.600 300 L HN 0.509 nan 8.230 nan 0.000 0.862 301 L N -0.507 120.661 121.223 -0.092 0.000 2.265 301 L HA -0.163 4.193 4.340 0.026 0.000 0.215 301 L C 2.220 179.005 176.870 -0.142 0.000 1.117 301 L CA 1.458 56.233 54.840 -0.110 0.000 0.782 301 L CB -0.386 41.577 42.059 -0.160 0.000 0.914 301 L HN 0.880 nan 8.230 nan 0.000 0.441 302 S N -2.118 113.497 115.700 -0.141 0.000 2.507 302 S HA -0.112 4.374 4.470 0.026 0.000 0.235 302 S C 1.363 175.899 174.600 -0.106 0.000 0.988 302 S CA 0.376 58.501 58.200 -0.126 0.000 0.944 302 S CB -0.469 62.641 63.200 -0.149 0.000 0.762 302 S HN 0.450 nan 8.310 nan 0.000 0.526 303 C N 2.479 121.718 119.300 -0.101 0.000 3.115 303 C HA 0.356 4.832 4.460 0.026 0.000 0.277 303 C C 2.297 177.167 174.990 -0.200 0.000 1.460 303 C CA -0.032 58.947 59.018 -0.064 0.000 1.789 303 C CB -1.176 26.586 27.740 0.036 0.000 2.674 303 C HN 0.810 nan 8.230 nan 0.000 0.582 304 T N -2.413 111.852 114.554 -0.482 0.000 3.025 304 T HA -0.088 4.278 4.350 0.026 0.000 0.270 304 T C 1.402 175.936 174.700 -0.276 0.000 1.126 304 T CA 1.548 63.130 62.100 -0.864 0.000 1.105 304 T CB -0.155 68.367 68.868 -0.576 0.000 0.884 304 T HN 0.379 nan 8.240 nan 0.000 0.522 305 S N -0.144 115.494 115.700 -0.103 0.000 2.540 305 S HA 0.138 4.624 4.470 0.026 0.000 0.218 305 S C 0.451 175.085 174.600 0.055 0.000 0.977 305 S CA -0.611 57.589 58.200 -0.001 0.000 0.918 305 S CB -0.287 62.886 63.200 -0.043 0.000 0.806 305 S HN 0.652 nan 8.310 nan 0.000 0.496 306 H N 3.529 122.592 119.070 -0.011 0.000 2.928 306 H HA 0.039 4.608 4.556 0.022 0.000 0.338 306 H C 1.273 176.635 175.328 0.056 0.000 1.047 306 H CA 0.716 56.776 56.048 0.020 0.000 1.435 306 H CB 0.752 30.535 29.762 0.035 0.000 1.428 306 H HN 0.267 nan 8.280 nan 0.000 0.590 307 K N 3.045 123.481 120.400 0.059 0.000 2.211 307 K HA -0.120 4.216 4.320 0.026 0.000 0.204 307 K C 0.047 176.769 176.600 0.203 0.000 1.047 307 K CA 1.561 57.915 56.287 0.111 0.000 0.935 307 K CB 0.381 32.883 32.500 0.003 0.000 0.728 307 K HN 0.444 nan 8.250 nan 0.000 0.452 308 D N 0.212 120.837 120.400 0.374 0.000 2.424 308 D HA -0.005 4.650 4.640 0.026 0.000 0.220 308 D C -0.548 175.696 176.300 -0.093 0.000 1.150 308 D CA -0.394 53.644 54.000 0.063 0.000 0.831 308 D CB -0.197 40.589 40.800 -0.023 0.000 0.981 308 D HN 0.138 nan 8.370 nan 0.000 0.500 309 Y N 3.677 123.898 120.300 -0.131 0.000 2.802 309 Y HA -0.032 4.531 4.550 0.023 0.000 0.333 309 Y C -1.253 174.387 175.900 -0.432 0.000 1.244 309 Y CA -0.971 56.933 58.100 -0.327 0.000 1.558 309 Y CB 0.931 39.184 38.460 -0.345 0.000 1.233 309 Y HN -0.036 nan 8.280 nan 0.000 0.547 310 P HA -0.048 nan 4.420 nan 0.000 0.235 310 P C 0.059 176.973 177.300 -0.643 0.000 1.177 310 P CA 0.977 63.563 63.100 -0.856 0.000 0.785 310 P CB 0.231 31.365 31.700 -0.943 0.000 0.885 311 F N -1.076 118.422 119.950 -0.754 0.000 2.684 311 F HA 0.241 4.787 4.527 0.032 0.000 0.298 311 F C 1.986 177.813 175.800 0.045 0.000 1.120 311 F CA -0.679 57.157 58.000 -0.274 0.000 1.332 311 F CB -0.873 38.004 39.000 -0.204 0.000 0.986 311 F HN -0.050 nan 8.300 nan 0.000 0.524 312 H N -0.356 118.898 119.070 0.306 0.000 2.317 312 H HA 0.051 4.621 4.556 0.024 0.000 0.304 312 H C 0.818 176.240 175.328 0.157 0.000 1.067 312 H CA 0.646 56.843 56.048 0.248 0.000 1.352 312 H CB -0.137 29.741 29.762 0.194 0.000 1.398 312 H HN 0.088 nan 8.280 nan 0.000 0.510 313 E N 2.008 122.343 120.200 0.226 0.000 2.502 313 E HA -0.106 4.260 4.350 0.026 0.000 0.261 313 E C 1.337 178.027 176.600 0.150 0.000 0.974 313 E CA 0.102 56.574 56.400 0.119 0.000 0.936 313 E CB 0.973 30.676 29.700 0.005 0.000 0.926 313 E HN 0.447 nan 8.360 nan 0.000 0.459 314 E N 2.373 122.667 120.200 0.157 0.000 2.171 314 E HA -0.180 4.185 4.350 0.026 0.000 0.197 314 E C 0.279 177.092 176.600 0.354 0.000 0.997 314 E CA 1.219 57.763 56.400 0.240 0.000 0.810 314 E CB 0.115 29.982 29.700 0.278 0.000 0.738 314 E HN 0.420 nan 8.360 nan 0.000 0.467 315 F N 0.000 120.004 119.950 0.090 0.000 2.286 315 F HA 0.000 4.544 4.527 0.029 0.000 0.279 315 F CA 0.000 58.051 58.000 0.085 0.000 1.383 315 F CB 0.000 39.020 39.000 0.034 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574