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 3lz3_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPSGFKPGK 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 PFH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.370 176.300 0.117 0.000 1.140 0 M CA 0.000 55.349 55.300 0.082 0.000 0.988 0 M CB 0.000 32.634 32.600 0.056 0.000 1.302 1 A N 2.110 124.961 122.820 0.050 0.000 2.565 1 A HA 0.306 4.643 4.320 0.028 0.000 0.237 1 A C 1.004 178.629 177.584 0.067 0.000 1.053 1 A CA 0.717 52.770 52.037 0.028 0.000 0.755 1 A CB 0.040 19.042 19.000 0.004 0.000 0.980 1 A HN 1.077 nan 8.150 nan 0.000 0.506 2 S N 2.299 117.999 115.700 0.001 0.000 2.496 2 S HA 0.081 4.567 4.470 0.028 0.000 0.224 2 S C 0.790 175.416 174.600 0.044 0.000 0.996 2 S CA 0.316 58.520 58.200 0.007 0.000 0.927 2 S CB 0.022 63.112 63.200 -0.183 0.000 0.774 2 S HN 0.731 nan 8.310 nan 0.000 0.524 3 R N -0.138 120.365 120.500 0.005 0.000 2.807 3 R HA 0.670 5.026 4.340 0.028 0.000 0.276 3 R C -1.428 174.849 176.300 -0.037 0.000 0.979 3 R CA -0.730 55.354 56.100 -0.026 0.000 0.928 3 R CB 1.914 32.193 30.300 -0.035 0.000 1.191 3 R HN 0.261 nan 8.270 nan 0.000 0.471 4 I N 2.131 122.659 120.570 -0.070 0.000 2.474 4 I HA 0.246 4.433 4.170 0.028 0.000 0.294 4 I C -0.946 175.128 176.117 -0.070 0.000 1.005 4 I CA -1.281 59.980 61.300 -0.066 0.000 1.113 4 I CB 1.598 39.555 38.000 -0.073 0.000 1.289 4 I HN 0.417 nan 8.210 nan 0.000 0.436 5 L N 8.123 129.319 121.223 -0.045 0.000 2.360 5 L HA 0.356 4.713 4.340 0.028 0.000 0.276 5 L C -0.809 176.043 176.870 -0.029 0.000 1.121 5 L CA 0.389 55.210 54.840 -0.031 0.000 0.845 5 L CB 0.424 42.471 42.059 -0.020 0.000 1.143 5 L HN 0.479 nan 8.230 nan 0.000 0.452 6 L N 4.117 125.331 121.223 -0.015 0.000 2.416 6 L HA 0.337 4.694 4.340 0.028 0.000 0.262 6 L C 1.125 178.001 176.870 0.009 0.000 1.093 6 L CA -0.693 54.147 54.840 -0.001 0.000 0.801 6 L CB 0.643 42.720 42.059 0.030 0.000 1.191 6 L HN 0.747 nan 8.230 nan 0.000 0.459 7 N N 0.452 119.160 118.700 0.013 0.000 2.515 7 N HA -0.148 4.609 4.740 0.028 0.000 0.191 7 N C 0.579 176.110 175.510 0.035 0.000 1.182 7 N CA 0.328 53.390 53.050 0.020 0.000 0.879 7 N CB -0.537 37.961 38.487 0.018 0.000 0.984 7 N HN 0.648 nan 8.380 nan 0.000 0.453 8 N N -0.644 118.074 118.700 0.030 0.000 2.280 8 N HA 0.119 4.876 4.740 0.028 0.000 0.192 8 N C 1.095 176.609 175.510 0.007 0.000 1.109 8 N CA 0.513 53.571 53.050 0.013 0.000 0.855 8 N CB -0.190 38.288 38.487 -0.015 0.000 0.974 8 N HN 0.273 nan 8.380 nan 0.000 0.482 9 G N -0.865 107.943 108.800 0.014 0.000 2.176 9 G HA2 -0.193 3.784 3.960 0.028 0.000 0.253 9 G HA3 -0.193 3.784 3.960 0.028 0.000 0.253 9 G C 0.220 175.129 174.900 0.016 0.000 0.979 9 G CA 0.273 45.379 45.100 0.009 0.000 0.641 9 G HN 0.833 nan 8.290 nan 0.000 0.530 10 A N -0.229 122.613 122.820 0.036 0.000 2.279 10 A HA 0.788 5.125 4.320 0.028 0.000 0.303 10 A C 0.265 177.890 177.584 0.069 0.000 1.108 10 A CA -0.176 51.903 52.037 0.071 0.000 0.830 10 A CB 0.751 19.825 19.000 0.123 0.000 1.106 10 A HN 0.338 nan 8.150 nan 0.000 0.493 11 K N 0.594 121.038 120.400 0.074 0.000 2.182 11 K HA 0.508 4.845 4.320 0.028 0.000 0.262 11 K C -0.852 175.705 176.600 -0.072 0.000 0.957 11 K CA -0.073 56.216 56.287 0.004 0.000 0.842 11 K CB 1.858 34.361 32.500 0.006 0.000 1.099 11 K HN 0.748 nan 8.250 nan 0.000 0.438 12 M N 4.372 123.793 119.600 -0.297 0.000 2.243 12 M HA 0.362 4.859 4.480 0.028 0.000 0.324 12 M C -2.558 173.479 176.300 -0.438 0.000 1.031 12 M CA -2.127 52.694 55.300 -0.799 0.000 0.949 12 M CB 1.706 33.740 32.600 -0.944 0.000 1.615 12 M HN 0.216 nan 8.290 nan 0.000 0.430 13 P HA 0.045 nan 4.420 nan 0.000 0.267 13 P C 0.546 177.890 177.300 0.074 0.000 1.205 13 P CA 0.038 63.128 63.100 -0.017 0.000 0.765 13 P CB 0.173 31.959 31.700 0.143 0.000 0.828 14 I N 0.896 121.523 120.570 0.095 0.000 2.830 14 I HA 0.048 4.235 4.170 0.028 0.000 0.263 14 I C 0.230 176.421 176.117 0.123 0.000 1.230 14 I CA 1.025 62.375 61.300 0.084 0.000 1.480 14 I CB -0.099 37.919 38.000 0.030 0.000 1.095 14 I HN 0.096 nan 8.210 nan 0.000 0.455 15 L N 2.093 123.433 121.223 0.196 0.000 2.333 15 L HA 0.858 5.215 4.340 0.028 0.000 0.280 15 L C -0.071 176.919 176.870 0.201 0.000 1.004 15 L CA -0.230 54.701 54.840 0.151 0.000 0.820 15 L CB 1.321 43.437 42.059 0.094 0.000 1.247 15 L HN 0.150 nan 8.230 nan 0.000 0.416 16 G N 3.639 112.445 108.800 0.010 0.000 2.658 16 G HA2 0.547 4.524 3.960 0.028 0.000 0.292 16 G HA3 0.547 4.524 3.960 0.028 0.000 0.292 16 G C -2.000 172.979 174.900 0.130 0.000 1.320 16 G CA -0.770 44.216 45.100 -0.190 0.000 0.933 16 G HN 0.594 nan 8.290 nan 0.000 0.476 17 L N 1.371 122.656 121.223 0.103 0.000 2.264 17 L HA 0.699 5.056 4.340 0.028 0.000 0.289 17 L C 0.827 177.705 176.870 0.014 0.000 1.044 17 L CA -0.231 54.611 54.840 0.005 0.000 0.807 17 L CB 0.852 42.767 42.059 -0.241 0.000 1.192 17 L HN 0.640 nan 8.230 nan 0.000 0.425 18 G N 1.952 110.782 108.800 0.050 0.000 2.503 18 G HA2 0.419 4.396 3.960 0.028 0.000 0.257 18 G HA3 0.419 4.396 3.960 0.028 0.000 0.257 18 G C 0.426 175.362 174.900 0.061 0.000 1.214 18 G CA 0.309 45.462 45.100 0.089 0.000 0.839 18 G HN 0.808 nan 8.290 nan 0.000 0.559 19 T N -2.810 111.808 114.554 0.106 0.000 3.087 19 T HA 0.057 4.424 4.350 0.028 0.000 0.283 19 T C 0.093 174.793 174.700 0.000 0.000 0.956 19 T CA -0.504 61.646 62.100 0.082 0.000 0.894 19 T CB -0.094 68.872 68.868 0.163 0.000 1.160 19 T HN 0.455 nan 8.240 nan 0.000 0.532 20 W N 3.861 124.878 121.300 -0.472 0.000 2.251 20 W HA 0.461 5.141 4.660 0.032 0.000 0.327 20 W C 0.541 176.837 176.519 -0.372 0.000 1.361 20 W CA -0.451 56.367 57.345 -0.878 0.000 1.234 20 W CB 0.119 28.895 29.460 -1.140 0.000 1.212 20 W HN 0.432 nan 8.180 nan 0.000 0.557 21 K N 2.019 122.159 120.400 -0.434 0.000 3.548 21 K HA -0.182 4.155 4.320 0.028 0.000 0.296 21 K C 0.285 176.747 176.600 -0.229 0.000 1.324 21 K CA 1.056 57.071 56.287 -0.454 0.000 0.976 21 K CB -1.857 30.182 32.500 -0.768 0.000 1.294 21 K HN 0.368 nan 8.250 nan 0.000 0.464 22 S N 2.616 118.233 115.700 -0.138 0.000 2.465 22 S HA 0.194 4.681 4.470 0.028 0.000 0.280 22 S C -2.167 172.408 174.600 -0.042 0.000 1.232 22 S CA -0.784 57.368 58.200 -0.080 0.000 1.066 22 S CB 0.523 63.697 63.200 -0.043 0.000 0.929 22 S HN 0.004 nan 8.310 nan 0.000 0.494 23 P HA 0.092 nan 4.420 nan 0.000 0.269 23 P C -1.683 175.615 177.300 -0.003 0.000 1.209 23 P CA -1.294 61.792 63.100 -0.023 0.000 0.776 23 P CB 0.135 31.816 31.700 -0.032 0.000 0.876 24 P HA -0.121 nan 4.420 nan 0.000 0.220 24 P C 1.257 178.563 177.300 0.009 0.000 1.148 24 P CA 1.597 64.708 63.100 0.020 0.000 0.803 24 P CB -0.303 31.414 31.700 0.029 0.000 0.782 25 G N -0.552 108.249 108.800 0.002 0.000 2.920 25 G HA2 -0.109 3.868 3.960 0.028 0.000 0.208 25 G HA3 -0.109 3.868 3.960 0.028 0.000 0.208 25 G C 1.374 176.269 174.900 -0.008 0.000 1.159 25 G CA 0.180 45.279 45.100 -0.002 0.000 0.784 25 G HN 0.334 nan 8.290 nan 0.000 0.535 26 Q N -1.102 118.691 119.800 -0.012 0.000 2.322 26 Q HA 0.223 4.580 4.340 0.028 0.000 0.250 26 Q C 2.174 178.161 176.000 -0.021 0.000 0.853 26 Q CA -0.129 55.663 55.803 -0.020 0.000 0.951 26 Q CB 0.652 29.373 28.738 -0.028 0.000 1.114 26 Q HN 0.245 nan 8.270 nan 0.000 0.523 27 V N 0.694 120.600 119.914 -0.014 0.000 2.667 27 V HA -0.179 3.958 4.120 0.028 0.000 0.252 27 V C 1.762 177.847 176.094 -0.015 0.000 1.065 27 V CA 2.066 64.358 62.300 -0.014 0.000 1.083 27 V CB -0.115 31.711 31.823 0.005 0.000 0.692 27 V HN 0.393 nan 8.190 nan 0.000 0.468 28 T N 0.061 114.610 114.554 -0.009 0.000 2.708 28 T HA -0.199 4.167 4.350 0.028 0.000 0.266 28 T C 1.788 176.476 174.700 -0.020 0.000 1.037 28 T CA 1.878 63.972 62.100 -0.010 0.000 1.146 28 T CB -0.208 68.657 68.868 -0.005 0.000 0.865 28 T HN 0.560 nan 8.240 nan 0.000 0.435 29 E N 1.485 121.673 120.200 -0.021 0.000 2.110 29 E HA -0.019 4.348 4.350 0.028 0.000 0.193 29 E C 2.198 178.774 176.600 -0.041 0.000 0.988 29 E CA 1.279 57.663 56.400 -0.026 0.000 0.804 29 E CB -0.584 29.102 29.700 -0.022 0.000 0.745 29 E HN 0.426 nan 8.360 nan 0.000 0.458 30 A N 0.020 122.811 122.820 -0.048 0.000 1.883 30 A HA -0.170 4.167 4.320 0.028 0.000 0.217 30 A C 2.504 180.025 177.584 -0.105 0.000 1.186 30 A CA 1.852 53.844 52.037 -0.075 0.000 0.624 30 A CB -0.853 18.101 19.000 -0.075 0.000 0.822 30 A HN 0.204 nan 8.150 nan 0.000 0.444 31 V N 0.007 119.873 119.914 -0.081 0.000 2.427 31 V HA -0.249 3.888 4.120 0.028 0.000 0.248 31 V C 2.422 178.472 176.094 -0.073 0.000 1.051 31 V CA 2.258 64.506 62.300 -0.087 0.000 1.048 31 V CB -0.694 31.103 31.823 -0.043 0.000 0.666 31 V HN 0.538 nan 8.190 nan 0.000 0.456 32 K N -0.165 120.206 120.400 -0.050 0.000 2.032 32 K HA -0.160 4.177 4.320 0.028 0.000 0.209 32 K C 2.099 178.673 176.600 -0.044 0.000 1.048 32 K CA 1.575 57.840 56.287 -0.037 0.000 0.927 32 K CB -0.484 32.001 32.500 -0.026 0.000 0.712 32 K HN 0.314 nan 8.250 nan 0.000 0.441 33 V N 1.385 121.267 119.914 -0.053 0.000 2.343 33 V HA -0.283 3.853 4.120 0.028 0.000 0.247 33 V C 2.365 178.420 176.094 -0.065 0.000 1.051 33 V CA 2.041 64.312 62.300 -0.048 0.000 1.036 33 V CB -0.729 31.068 31.823 -0.044 0.000 0.654 33 V HN 0.393 nan 8.190 nan 0.000 0.451 34 A N 0.008 122.742 122.820 -0.144 0.000 1.865 34 A HA -0.230 4.107 4.320 0.028 0.000 0.217 34 A C 2.179 179.737 177.584 -0.044 0.000 1.191 34 A CA 2.253 54.145 52.037 -0.242 0.000 0.623 34 A CB -0.613 18.023 19.000 -0.605 0.000 0.826 34 A HN 0.511 nan 8.150 nan 0.000 0.444 35 I N -0.241 120.301 120.570 -0.047 0.000 2.226 35 I HA -0.231 3.955 4.170 0.028 0.000 0.245 35 I C 1.787 177.885 176.117 -0.032 0.000 1.100 35 I CA 1.442 62.734 61.300 -0.014 0.000 1.374 35 I CB -0.484 37.512 38.000 -0.007 0.000 1.057 35 I HN 0.251 nan 8.210 nan 0.000 0.413 36 D N 0.413 120.794 120.400 -0.031 0.000 2.178 36 D HA -0.135 4.522 4.640 0.028 0.000 0.201 36 D C 2.067 178.342 176.300 -0.041 0.000 0.980 36 D CA 1.543 55.526 54.000 -0.027 0.000 0.842 36 D CB -0.107 40.683 40.800 -0.017 0.000 0.948 36 D HN 0.374 nan 8.370 nan 0.000 0.472 37 V N -3.785 116.096 119.914 -0.055 0.000 3.649 37 V HA 0.544 4.681 4.120 0.028 0.000 0.275 37 V C 1.330 177.238 176.094 -0.310 0.000 1.281 37 V CA 0.863 63.114 62.300 -0.083 0.000 1.143 37 V CB 0.419 32.245 31.823 0.005 0.000 0.892 37 V HN 0.221 nan 8.190 nan 0.000 0.441 38 G N -1.280 107.289 108.800 -0.385 0.000 2.318 38 G HA2 -0.182 3.794 3.960 0.028 0.000 0.172 38 G HA3 -0.182 3.794 3.960 0.028 0.000 0.172 38 G C -0.251 174.229 174.900 -0.700 0.000 1.002 38 G CA -0.147 44.603 45.100 -0.584 0.000 0.697 38 G HN 0.474 nan 8.290 nan 0.000 0.483 39 Y N 1.133 120.994 120.300 -0.732 0.000 2.597 39 Y HA 0.519 5.085 4.550 0.028 0.000 0.336 39 Y C 1.715 177.592 175.900 -0.038 0.000 1.216 39 Y CA 0.238 58.184 58.100 -0.256 0.000 1.463 39 Y CB 0.645 39.039 38.460 -0.110 0.000 1.303 39 Y HN -0.005 nan 8.280 nan 0.000 0.576 40 R N 1.147 121.809 120.500 0.271 0.000 2.549 40 R HA 0.081 4.438 4.340 0.028 0.000 0.361 40 R C -0.771 175.736 176.300 0.344 0.000 0.969 40 R CA -0.091 56.151 56.100 0.236 0.000 1.158 40 R CB 0.093 30.505 30.300 0.187 0.000 1.456 40 R HN 0.796 nan 8.270 nan 0.000 0.540 41 H N 0.400 119.633 119.070 0.272 0.000 2.689 41 H HA 0.424 4.997 4.556 0.028 0.000 0.346 41 H C -1.045 174.440 175.328 0.262 0.000 1.037 41 H CA -0.668 55.554 56.048 0.291 0.000 1.234 41 H CB 1.358 31.271 29.762 0.252 0.000 1.572 41 H HN -0.186 nan 8.280 nan 0.000 0.524 42 I N 4.227 125.059 120.570 0.438 0.000 2.436 42 I HA 0.119 4.306 4.170 0.028 0.000 0.289 42 I C -0.401 175.895 176.117 0.299 0.000 1.010 42 I CA -0.577 60.862 61.300 0.233 0.000 1.098 42 I CB 1.453 39.539 38.000 0.143 0.000 1.266 42 I HN 0.728 nan 8.210 nan 0.000 0.434 43 D N 5.115 125.635 120.400 0.200 0.000 2.274 43 D HA 0.527 5.184 4.640 0.028 0.000 0.239 43 D C -0.823 175.618 176.300 0.236 0.000 1.104 43 D CA 0.132 54.276 54.000 0.241 0.000 0.840 43 D CB 0.964 41.893 40.800 0.215 0.000 1.100 43 D HN 0.522 nan 8.370 nan 0.000 0.477 44 C N 2.785 122.201 119.300 0.194 0.000 2.973 44 C HA 1.045 5.521 4.460 0.028 0.000 0.329 44 C C -0.379 174.580 174.990 -0.053 0.000 1.327 44 C CA -0.605 58.513 59.018 0.166 0.000 1.632 44 C CB 0.986 28.794 27.740 0.114 0.000 2.098 44 C HN 0.798 nan 8.230 nan 0.000 0.469 45 A N -0.814 121.858 122.820 -0.246 0.000 2.594 45 A HA 0.586 4.923 4.320 0.028 0.000 0.296 45 A C -0.075 177.359 177.584 -0.251 0.000 1.061 45 A CA -0.249 51.508 52.037 -0.467 0.000 0.689 45 A CB 0.220 18.536 19.000 -1.140 0.000 1.280 45 A HN 1.071 nan 8.150 nan 0.000 0.406 46 H N 1.344 120.316 119.070 -0.163 0.000 2.352 46 H HA -0.114 4.460 4.556 0.028 0.000 0.299 46 H C 1.628 176.821 175.328 -0.224 0.000 1.097 46 H CA 3.111 59.094 56.048 -0.108 0.000 1.311 46 H CB 0.290 30.015 29.762 -0.062 0.000 1.377 46 H HN 0.461 nan 8.280 nan 0.000 0.504 47 V N 0.207 119.806 119.914 -0.526 0.000 2.867 47 V HA -0.220 3.917 4.120 0.028 0.000 0.260 47 V C 1.313 177.247 176.094 -0.265 0.000 1.099 47 V CA 1.395 63.134 62.300 -0.936 0.000 1.122 47 V CB -0.787 30.145 31.823 -1.486 0.000 0.708 47 V HN 0.519 nan 8.190 nan 0.000 0.490 48 Y N 0.292 120.527 120.300 -0.109 0.000 2.509 48 Y HA 0.040 4.608 4.550 0.030 0.000 0.293 48 Y C 1.870 177.809 175.900 0.065 0.000 1.133 48 Y CA 0.067 58.211 58.100 0.072 0.000 1.283 48 Y CB -0.872 37.683 38.460 0.158 0.000 1.001 48 Y HN 0.479 nan 8.280 nan 0.000 0.555 49 Q N -0.189 119.682 119.800 0.117 0.000 2.489 49 Q HA -0.252 4.105 4.340 0.028 0.000 0.259 49 Q C -0.082 175.979 176.000 0.102 0.000 0.934 49 Q CA 0.823 56.679 55.803 0.089 0.000 1.131 49 Q CB -1.991 26.829 28.738 0.136 0.000 1.472 49 Q HN 0.677 nan 8.270 nan 0.000 0.560 50 N N -1.742 117.032 118.700 0.124 0.000 2.240 50 N HA 0.095 4.852 4.740 0.028 0.000 0.240 50 N C 0.526 176.094 175.510 0.098 0.000 1.277 50 N CA -0.046 53.069 53.050 0.107 0.000 0.873 50 N CB 0.297 38.851 38.487 0.112 0.000 1.222 50 N HN 0.195 nan 8.380 nan 0.000 0.507 51 E N 0.486 120.744 120.200 0.098 0.000 2.153 51 E HA -0.175 4.191 4.350 0.028 0.000 0.194 51 E C 0.982 177.619 176.600 0.062 0.000 0.988 51 E CA 0.854 57.305 56.400 0.085 0.000 0.811 51 E CB -0.051 29.705 29.700 0.092 0.000 0.746 51 E HN 0.349 nan 8.360 nan 0.000 0.466 52 N N 1.273 120.010 118.700 0.061 0.000 2.069 52 N HA -0.197 4.559 4.740 0.028 0.000 0.191 52 N C 1.469 176.998 175.510 0.033 0.000 1.031 52 N CA 1.533 54.609 53.050 0.043 0.000 0.852 52 N CB 0.065 38.579 38.487 0.045 0.000 1.018 52 N HN 0.070 nan 8.380 nan 0.000 0.423 53 E N -0.637 119.585 120.200 0.037 0.000 2.107 53 E HA -0.032 4.335 4.350 0.028 0.000 0.191 53 E C 2.086 178.700 176.600 0.023 0.000 0.982 53 E CA 0.622 57.038 56.400 0.027 0.000 0.809 53 E CB -0.221 29.495 29.700 0.028 0.000 0.756 53 E HN 0.106 nan 8.360 nan 0.000 0.459 54 V N 0.750 120.685 119.914 0.034 0.000 2.287 54 V HA -0.253 3.884 4.120 0.028 0.000 0.248 54 V C 2.279 178.382 176.094 0.016 0.000 1.053 54 V CA 2.124 64.442 62.300 0.030 0.000 1.027 54 V CB -1.151 30.703 31.823 0.052 0.000 0.646 54 V HN 0.463 nan 8.190 nan 0.000 0.447 55 G N -0.457 108.352 108.800 0.015 0.000 2.422 55 G HA2 -0.202 3.775 3.960 0.028 0.000 0.218 55 G HA3 -0.202 3.775 3.960 0.028 0.000 0.218 55 G C 1.667 176.565 174.900 -0.005 0.000 1.146 55 G CA 1.141 46.240 45.100 -0.001 0.000 0.769 55 G HN 0.385 nan 8.290 nan 0.000 0.547 56 V N 1.518 121.432 119.914 0.001 0.000 2.332 56 V HA -0.192 3.945 4.120 0.028 0.000 0.248 56 V C 3.315 179.406 176.094 -0.005 0.000 1.055 56 V CA 2.151 64.450 62.300 -0.002 0.000 1.038 56 V CB -0.873 30.951 31.823 0.002 0.000 0.651 56 V HN 0.492 nan 8.190 nan 0.000 0.450 57 A N -0.136 122.681 122.820 -0.005 0.000 1.873 57 A HA -0.160 4.177 4.320 0.028 0.000 0.215 57 A C 2.173 179.750 177.584 -0.011 0.000 1.186 57 A CA 1.912 53.943 52.037 -0.009 0.000 0.616 57 A CB -0.541 18.452 19.000 -0.013 0.000 0.823 57 A HN 0.497 nan 8.150 nan 0.000 0.442 58 I N -0.679 119.885 120.570 -0.010 0.000 2.163 58 I HA -0.315 3.872 4.170 0.028 0.000 0.243 58 I C 2.788 178.894 176.117 -0.019 0.000 1.085 58 I CA 1.946 63.237 61.300 -0.015 0.000 1.347 58 I CB -0.338 37.649 38.000 -0.021 0.000 1.044 58 I HN 0.422 nan 8.210 nan 0.000 0.408 59 Q N 1.159 120.947 119.800 -0.020 0.000 2.084 59 Q HA -0.267 4.090 4.340 0.028 0.000 0.202 59 Q C 1.948 177.939 176.000 -0.014 0.000 0.978 59 Q CA 1.826 57.617 55.803 -0.021 0.000 0.844 59 Q CB -0.161 28.565 28.738 -0.019 0.000 0.898 59 Q HN 0.349 nan 8.270 nan 0.000 0.426 60 E N -0.081 120.112 120.200 -0.011 0.000 2.077 60 E HA -0.143 4.223 4.350 0.028 0.000 0.193 60 E C 1.482 178.077 176.600 -0.008 0.000 0.989 60 E CA 1.287 57.681 56.400 -0.009 0.000 0.800 60 E CB 0.005 29.700 29.700 -0.008 0.000 0.746 60 E HN 0.176 nan 8.360 nan 0.000 0.452 61 K N 0.011 120.405 120.400 -0.009 0.000 2.148 61 K HA -0.028 4.309 4.320 0.028 0.000 0.204 61 K C 2.238 178.835 176.600 -0.005 0.000 1.050 61 K CA 0.659 56.942 56.287 -0.007 0.000 0.942 61 K CB -0.315 32.182 32.500 -0.006 0.000 0.724 61 K HN 0.271 nan 8.250 nan 0.000 0.446 62 L N 0.319 121.538 121.223 -0.008 0.000 2.027 62 L HA -0.099 4.257 4.340 0.028 0.000 0.206 62 L C 2.811 179.678 176.870 -0.006 0.000 1.074 62 L CA 1.140 55.975 54.840 -0.008 0.000 0.745 62 L CB -0.387 41.662 42.059 -0.016 0.000 0.898 62 L HN 0.155 nan 8.230 nan 0.000 0.433 63 R N 0.593 121.088 120.500 -0.007 0.000 2.081 63 R HA -0.178 4.179 4.340 0.028 0.000 0.235 63 R C 2.005 178.303 176.300 -0.003 0.000 1.131 63 R CA 1.555 57.652 56.100 -0.005 0.000 0.960 63 R CB -0.072 30.224 30.300 -0.006 0.000 0.856 63 R HN 0.412 nan 8.270 nan 0.000 0.436 64 E N 0.327 120.525 120.200 -0.004 0.000 2.338 64 E HA -0.149 4.217 4.350 0.028 0.000 0.197 64 E C -0.067 176.533 176.600 -0.001 0.000 1.007 64 E CA 0.453 56.852 56.400 -0.002 0.000 0.849 64 E CB 0.172 29.870 29.700 -0.003 0.000 0.774 64 E HN 0.341 nan 8.360 nan 0.000 0.506 65 Q N -1.157 118.643 119.800 -0.000 0.000 2.493 65 Q HA -0.197 4.160 4.340 0.028 0.000 0.278 65 Q C 0.905 176.907 176.000 0.002 0.000 1.216 65 Q CA 0.204 56.008 55.803 0.002 0.000 0.875 65 Q CB -1.970 26.769 28.738 0.002 0.000 1.262 65 Q HN 0.185 nan 8.270 nan 0.000 0.468 66 V N -0.988 118.927 119.914 0.001 0.000 2.427 66 V HA -0.106 4.030 4.120 0.028 0.000 0.248 66 V C 1.099 177.195 176.094 0.004 0.000 1.051 66 V CA 1.801 64.102 62.300 0.001 0.000 1.048 66 V CB 0.119 31.940 31.823 -0.002 0.000 0.666 66 V HN 0.435 nan 8.190 nan 0.000 0.456 67 V N -4.386 115.532 119.914 0.007 0.000 3.114 67 V HA 0.603 4.740 4.120 0.028 0.000 0.308 67 V C -0.729 175.374 176.094 0.014 0.000 1.168 67 V CA -1.052 61.256 62.300 0.014 0.000 1.015 67 V CB 1.916 33.751 31.823 0.020 0.000 1.050 67 V HN -0.083 nan 8.190 nan 0.000 0.433 68 K N 0.506 120.919 120.400 0.021 0.000 2.098 68 K HA 0.477 4.814 4.320 0.028 0.000 0.261 68 K C 0.869 177.486 176.600 0.030 0.000 0.987 68 K CA -0.151 56.151 56.287 0.024 0.000 0.916 68 K CB 1.635 34.152 32.500 0.028 0.000 1.039 68 K HN 0.962 nan 8.250 nan 0.000 0.455 69 R N 1.948 122.464 120.500 0.028 0.000 2.105 69 R HA -0.184 4.173 4.340 0.028 0.000 0.239 69 R C 2.024 178.367 176.300 0.072 0.000 1.135 69 R CA 2.570 58.684 56.100 0.023 0.000 0.967 69 R CB -0.401 29.909 30.300 0.017 0.000 0.861 69 R HN 0.882 nan 8.270 nan 0.000 0.442 70 E N -0.208 120.048 120.200 0.093 0.000 2.338 70 E HA -0.176 4.191 4.350 0.028 0.000 0.197 70 E C 1.141 177.802 176.600 0.101 0.000 1.007 70 E CA 1.449 57.916 56.400 0.112 0.000 0.849 70 E CB -0.111 29.635 29.700 0.076 0.000 0.774 70 E HN 0.551 nan 8.360 nan 0.000 0.506 71 E N 0.452 120.702 120.200 0.083 0.000 2.435 71 E HA 0.118 4.485 4.350 0.028 0.000 0.195 71 E C 0.197 176.867 176.600 0.117 0.000 1.029 71 E CA -0.036 56.417 56.400 0.089 0.000 0.865 71 E CB 0.246 29.983 29.700 0.062 0.000 0.833 71 E HN 0.302 nan 8.360 nan 0.000 0.510 72 L N 0.593 121.880 121.223 0.106 0.000 2.379 72 L HA 0.354 4.710 4.340 0.028 0.000 0.269 72 L C -0.574 176.394 176.870 0.163 0.000 1.084 72 L CA -0.721 54.194 54.840 0.126 0.000 0.802 72 L CB 0.849 42.942 42.059 0.056 0.000 1.175 72 L HN -0.034 nan 8.230 nan 0.000 0.448 73 F N 3.816 123.805 119.950 0.066 0.000 2.532 73 F HA 0.471 5.014 4.527 0.028 0.000 0.365 73 F C -0.650 175.179 175.800 0.048 0.000 1.112 73 F CA -0.638 57.378 58.000 0.026 0.000 1.082 73 F CB 0.684 39.661 39.000 -0.038 0.000 1.319 73 F HN 0.073 nan 8.300 nan 0.000 0.457 74 I N 6.669 127.163 120.570 -0.127 0.000 2.354 74 I HA 0.413 4.600 4.170 0.028 0.000 0.292 74 I C -0.471 175.617 176.117 -0.049 0.000 0.989 74 I CA -0.944 60.350 61.300 -0.010 0.000 1.188 74 I CB 1.281 39.235 38.000 -0.077 0.000 1.342 74 I HN 0.118 nan 8.210 nan 0.000 0.457 75 V N 5.220 125.207 119.914 0.121 0.000 2.459 75 V HA 0.653 4.790 4.120 0.028 0.000 0.295 75 V C 0.173 176.340 176.094 0.121 0.000 1.029 75 V CA -0.319 62.063 62.300 0.137 0.000 0.874 75 V CB 1.838 33.819 31.823 0.264 0.000 0.985 75 V HN 0.909 nan 8.190 nan 0.000 0.438 76 S N 3.588 119.372 115.700 0.139 0.000 2.806 76 S HA 0.781 5.267 4.470 0.028 0.000 0.306 76 S C -1.502 173.142 174.600 0.074 0.000 1.167 76 S CA -0.826 57.452 58.200 0.130 0.000 0.847 76 S CB 2.056 65.360 63.200 0.173 0.000 1.216 76 S HN 0.725 nan 8.310 nan 0.000 0.532 77 K N 1.119 121.482 120.400 -0.061 0.000 2.501 77 K HA 0.440 4.777 4.320 0.028 0.000 0.252 77 K C -1.704 174.749 176.600 -0.245 0.000 0.934 77 K CA -0.768 55.316 56.287 -0.339 0.000 0.797 77 K CB 1.942 34.167 32.500 -0.458 0.000 1.270 77 K HN 0.429 nan 8.250 nan 0.000 0.431 78 L N 3.557 124.468 121.223 -0.520 0.000 2.369 78 L HA 0.204 4.561 4.340 0.028 0.000 0.279 78 L C -0.247 176.720 176.870 0.162 0.000 1.108 78 L CA 0.033 54.769 54.840 -0.173 0.000 0.852 78 L CB 0.175 42.045 42.059 -0.315 0.000 1.169 78 L HN 0.648 nan 8.230 nan 0.000 0.452 79 W N 5.826 127.209 121.300 0.138 0.000 2.161 79 W HA 0.093 4.777 4.660 0.039 0.000 0.344 79 W C 0.826 177.410 176.519 0.109 0.000 1.262 79 W CA -0.888 56.528 57.345 0.118 0.000 1.270 79 W CB 1.316 30.822 29.460 0.076 0.000 1.126 79 W HN 0.660 nan 8.180 nan 0.000 0.598 80 C N 1.309 119.538 119.300 -1.785 0.000 2.410 80 C HA -0.201 4.276 4.460 0.028 0.000 0.281 80 C C 2.478 176.832 174.990 -1.061 0.000 1.318 80 C CA 1.846 59.817 59.018 -1.744 0.000 1.776 80 C CB -1.803 24.208 27.740 -2.881 0.000 1.942 80 C HN 0.733 nan 8.230 nan 0.000 0.508 81 T N -3.366 110.817 114.554 -0.618 0.000 3.194 81 T HA 0.023 4.390 4.350 0.028 0.000 0.251 81 T C 0.499 174.937 174.700 -0.437 0.000 1.132 81 T CA 0.668 62.564 62.100 -0.340 0.000 1.028 81 T CB -0.548 68.238 68.868 -0.137 0.000 0.976 81 T HN 0.635 nan 8.240 nan 0.000 0.535 82 Y N 0.112 120.433 120.300 0.036 0.000 2.706 82 Y HA 0.337 4.903 4.550 0.028 0.000 0.255 82 Y C 0.607 176.597 175.900 0.151 0.000 1.163 82 Y CA -1.269 56.896 58.100 0.107 0.000 1.174 82 Y CB -0.192 38.339 38.460 0.119 0.000 1.200 82 Y HN 0.457 nan 8.280 nan 0.000 0.544 83 H N 0.993 120.068 119.070 0.008 0.000 2.855 83 H HA 0.319 4.884 4.556 0.015 0.000 0.238 83 H C -0.450 174.892 175.328 0.024 0.000 1.847 83 H CA -0.105 55.944 56.048 0.002 0.000 1.368 83 H CB 0.108 29.839 29.762 -0.051 0.000 1.758 83 H HN 0.273 nan 8.280 nan 0.000 0.546 84 E N 0.204 120.496 120.200 0.155 0.000 2.335 84 E HA 0.002 4.369 4.350 0.028 0.000 0.280 84 E C 0.740 177.390 176.600 0.085 0.000 0.918 84 E CA -0.504 55.958 56.400 0.103 0.000 0.765 84 E CB 1.759 31.511 29.700 0.086 0.000 1.218 84 E HN 0.094 nan 8.360 nan 0.000 0.425 85 K N 1.795 122.231 120.400 0.061 0.000 2.077 85 K HA -0.164 4.173 4.320 0.028 0.000 0.213 85 K C 1.542 178.169 176.600 0.045 0.000 1.051 85 K CA 2.307 58.620 56.287 0.044 0.000 0.929 85 K CB -0.992 31.528 32.500 0.034 0.000 0.715 85 K HN 0.677 nan 8.250 nan 0.000 0.451 86 G N -0.750 108.081 108.800 0.051 0.000 2.920 86 G HA2 0.115 4.091 3.960 0.028 0.000 0.208 86 G HA3 0.115 4.091 3.960 0.028 0.000 0.208 86 G C 1.332 176.273 174.900 0.069 0.000 1.159 86 G CA 0.543 45.673 45.100 0.049 0.000 0.784 86 G HN 0.478 nan 8.290 nan 0.000 0.535 87 L N -0.330 120.952 121.223 0.099 0.000 2.609 87 L HA 0.157 4.514 4.340 0.028 0.000 0.230 87 L C 2.484 179.439 176.870 0.142 0.000 1.087 87 L CA -0.076 54.856 54.840 0.155 0.000 0.874 87 L CB 0.263 42.467 42.059 0.241 0.000 1.114 87 L HN -0.003 nan 8.230 nan 0.000 0.488 88 V N 0.715 120.692 119.914 0.104 0.000 2.295 88 V HA -0.300 3.837 4.120 0.028 0.000 0.246 88 V C 2.572 178.687 176.094 0.035 0.000 1.049 88 V CA 1.977 64.329 62.300 0.086 0.000 1.024 88 V CB -0.409 31.448 31.823 0.057 0.000 0.648 88 V HN 0.418 nan 8.190 nan 0.000 0.447 89 K N 0.185 120.588 120.400 0.005 0.000 2.057 89 K HA -0.143 4.194 4.320 0.028 0.000 0.207 89 K C 2.152 178.716 176.600 -0.060 0.000 1.049 89 K CA 1.638 57.902 56.287 -0.038 0.000 0.931 89 K CB -0.589 31.891 32.500 -0.033 0.000 0.714 89 K HN 0.493 nan 8.250 nan 0.000 0.440 90 G N 0.271 109.051 108.800 -0.033 0.000 2.432 90 G HA2 -0.230 3.747 3.960 0.028 0.000 0.219 90 G HA3 -0.230 3.747 3.960 0.028 0.000 0.219 90 G C 1.529 176.355 174.900 -0.124 0.000 1.135 90 G CA 0.854 45.924 45.100 -0.051 0.000 0.767 90 G HN 0.434 nan 8.290 nan 0.000 0.550 91 A N -0.029 122.693 122.820 -0.164 0.000 1.902 91 A HA -0.111 4.226 4.320 0.028 0.000 0.217 91 A C 2.585 180.023 177.584 -0.243 0.000 1.181 91 A CA 1.780 53.597 52.037 -0.367 0.000 0.623 91 A CB -1.224 17.502 19.000 -0.458 0.000 0.818 91 A HN 0.499 nan 8.150 nan 0.000 0.443 92 C N -1.115 118.077 119.300 -0.179 0.000 2.429 92 C HA -0.114 4.363 4.460 0.028 0.000 0.277 92 C C 2.810 177.620 174.990 -0.300 0.000 1.262 92 C CA 1.833 60.617 59.018 -0.391 0.000 1.733 92 C CB -1.006 26.425 27.740 -0.514 0.000 2.010 92 C HN 0.695 nan 8.230 nan 0.000 0.483 93 Q N 1.266 120.944 119.800 -0.203 0.000 2.167 93 Q HA -0.156 4.201 4.340 0.028 0.000 0.202 93 Q C 2.127 178.051 176.000 -0.126 0.000 0.970 93 Q CA 2.123 57.836 55.803 -0.149 0.000 0.855 93 Q CB -0.398 28.277 28.738 -0.105 0.000 0.911 93 Q HN 0.664 nan 8.270 nan 0.000 0.438 94 K N -0.685 119.632 120.400 -0.139 0.000 2.057 94 K HA -0.067 4.269 4.320 0.028 0.000 0.207 94 K C 1.929 178.482 176.600 -0.078 0.000 1.049 94 K CA 2.145 58.368 56.287 -0.107 0.000 0.931 94 K CB -0.901 31.503 32.500 -0.159 0.000 0.714 94 K HN 0.241 nan 8.250 nan 0.000 0.440 95 T N 1.381 115.866 114.554 -0.115 0.000 2.684 95 T HA -0.088 4.279 4.350 0.028 0.000 0.267 95 T C 1.699 176.353 174.700 -0.077 0.000 1.036 95 T CA 1.615 63.682 62.100 -0.055 0.000 1.148 95 T CB -0.235 68.605 68.868 -0.046 0.000 0.863 95 T HN 0.141 nan 8.240 nan 0.000 0.436 96 L N 0.594 121.739 121.223 -0.131 0.000 2.012 96 L HA -0.140 4.217 4.340 0.028 0.000 0.210 96 L C 2.895 179.716 176.870 -0.081 0.000 1.073 96 L CA 1.027 55.792 54.840 -0.125 0.000 0.748 96 L CB -0.662 41.311 42.059 -0.143 0.000 0.891 96 L HN 0.230 nan 8.230 nan 0.000 0.431 97 S N -0.145 115.517 115.700 -0.064 0.000 2.369 97 S HA -0.241 4.246 4.470 0.028 0.000 0.225 97 S C 1.590 176.178 174.600 -0.020 0.000 1.043 97 S CA 1.861 60.039 58.200 -0.037 0.000 1.074 97 S CB -0.346 62.839 63.200 -0.026 0.000 0.962 97 S HN 0.456 nan 8.310 nan 0.000 0.433 98 D N 1.098 121.495 120.400 -0.004 0.000 2.117 98 D HA -0.024 4.633 4.640 0.028 0.000 0.197 98 D C 1.801 178.104 176.300 0.005 0.000 0.987 98 D CA 0.825 54.837 54.000 0.019 0.000 0.829 98 D CB -0.355 40.479 40.800 0.056 0.000 0.961 98 D HN 0.315 nan 8.370 nan 0.000 0.460 99 L N -0.156 121.059 121.223 -0.013 0.000 2.478 99 L HA 0.011 4.368 4.340 0.028 0.000 0.223 99 L C 0.503 177.345 176.870 -0.046 0.000 1.140 99 L CA 0.316 55.141 54.840 -0.026 0.000 0.842 99 L CB -0.248 41.786 42.059 -0.042 0.000 0.953 99 L HN 0.004 nan 8.230 nan 0.000 0.452 100 K N 0.320 120.691 120.400 -0.048 0.000 3.117 100 K HA -0.169 4.168 4.320 0.028 0.000 0.269 100 K C -0.473 176.081 176.600 -0.077 0.000 1.098 100 K CA 0.333 56.590 56.287 -0.051 0.000 0.785 100 K CB -1.730 30.750 32.500 -0.034 0.000 1.242 100 K HN 0.253 nan 8.250 nan 0.000 0.491 101 L N 0.169 121.327 121.223 -0.109 0.000 2.358 101 L HA 0.290 4.646 4.340 0.028 0.000 0.268 101 L C 1.309 178.096 176.870 -0.138 0.000 1.032 101 L CA -0.526 54.214 54.840 -0.167 0.000 0.805 101 L CB 0.962 42.875 42.059 -0.244 0.000 1.253 101 L HN 0.173 nan 8.230 nan 0.000 0.452 102 D N -1.072 119.247 120.400 -0.136 0.000 2.398 102 D HA 0.073 4.730 4.640 0.028 0.000 0.210 102 D C -0.507 175.826 176.300 0.055 0.000 1.094 102 D CA 0.144 54.124 54.000 -0.033 0.000 0.839 102 D CB 0.196 41.011 40.800 0.025 0.000 0.963 102 D HN 0.393 nan 8.370 nan 0.000 0.506 103 Y N -2.029 118.201 120.300 -0.116 0.000 2.641 103 Y HA 0.544 5.110 4.550 0.027 0.000 0.333 103 Y C -1.882 173.919 175.900 -0.165 0.000 1.174 103 Y CA -1.581 56.430 58.100 -0.148 0.000 1.057 103 Y CB 0.728 39.104 38.460 -0.140 0.000 1.322 103 Y HN -0.228 nan 8.280 nan 0.000 0.457 104 L N 2.970 124.141 121.223 -0.087 0.000 2.322 104 L HA 0.374 4.731 4.340 0.028 0.000 0.279 104 L C 0.452 177.287 176.870 -0.058 0.000 1.036 104 L CA -0.625 54.121 54.840 -0.158 0.000 0.807 104 L CB 1.315 43.280 42.059 -0.156 0.000 1.226 104 L HN 0.831 nan 8.230 nan 0.000 0.433 105 D N 1.449 121.687 120.400 -0.269 0.000 2.178 105 D HA -0.018 4.639 4.640 0.028 0.000 0.202 105 D C 0.006 176.051 176.300 -0.425 0.000 0.974 105 D CA 1.477 55.164 54.000 -0.522 0.000 0.841 105 D CB 0.547 40.495 40.800 -1.421 0.000 0.953 105 D HN 0.095 nan 8.370 nan 0.000 0.478 106 L N -0.312 120.762 121.223 -0.248 0.000 2.526 106 L HA 0.330 4.687 4.340 0.028 0.000 0.263 106 L C -2.070 174.860 176.870 0.101 0.000 0.943 106 L CA -0.891 53.941 54.840 -0.013 0.000 0.859 106 L CB 2.180 44.320 42.059 0.135 0.000 1.313 106 L HN -0.227 nan 8.230 nan 0.000 0.406 107 Y N 4.991 125.253 120.300 -0.064 0.000 2.361 107 Y HA 0.751 5.317 4.550 0.027 0.000 0.337 107 Y C -1.506 174.365 175.900 -0.049 0.000 0.965 107 Y CA -1.012 57.046 58.100 -0.069 0.000 1.091 107 Y CB 1.546 39.948 38.460 -0.097 0.000 1.182 107 Y HN 0.582 nan 8.280 nan 0.000 0.450 108 L N 6.501 127.545 121.223 -0.297 0.000 2.334 108 L HA 0.537 4.893 4.340 0.028 0.000 0.273 108 L C -0.383 176.266 176.870 -0.368 0.000 1.013 108 L CA -1.114 53.575 54.840 -0.252 0.000 0.816 108 L CB 2.031 43.979 42.059 -0.186 0.000 1.278 108 L HN 0.528 nan 8.230 nan 0.000 0.431 109 I N 1.697 122.146 120.570 -0.202 0.000 2.494 109 I HA -0.059 4.128 4.170 0.028 0.000 0.289 109 I C 1.293 177.412 176.117 0.004 0.000 1.106 109 I CA 0.207 61.442 61.300 -0.109 0.000 1.369 109 I CB 0.399 38.411 38.000 0.020 0.000 1.410 109 I HN 0.716 nan 8.210 nan 0.000 0.523 110 H N 5.851 124.872 119.070 -0.082 0.000 2.357 110 H HA -0.057 4.515 4.556 0.027 0.000 0.301 110 H C -0.285 174.876 175.328 -0.278 0.000 1.082 110 H CA 1.174 57.161 56.048 -0.101 0.000 1.342 110 H CB 0.434 30.255 29.762 0.098 0.000 1.389 110 H HN 0.537 nan 8.280 nan 0.000 0.511 111 W N -1.355 119.992 121.300 0.077 0.000 3.033 111 W HA 0.252 4.926 4.660 0.022 0.000 0.336 111 W C -1.756 174.730 176.519 -0.054 0.000 1.173 111 W CA -2.104 55.208 57.345 -0.055 0.000 1.185 111 W CB 1.349 30.601 29.460 -0.347 0.000 1.425 111 W HN -0.141 nan 8.180 nan 0.000 0.536 112 P HA -0.087 nan 4.420 nan 0.000 0.221 112 P C 0.456 177.665 177.300 -0.151 0.000 1.150 112 P CA 1.085 63.967 63.100 -0.362 0.000 0.800 112 P CB 0.094 31.213 31.700 -0.969 0.000 0.787 113 S N -0.136 115.364 115.700 -0.333 0.000 2.523 113 S HA 0.516 5.002 4.470 0.028 0.000 0.275 113 S C 0.678 174.745 174.600 -0.889 0.000 1.281 113 S CA -0.571 57.228 58.200 -0.669 0.000 1.050 113 S CB 1.009 63.536 63.200 -1.122 0.000 0.937 113 S HN 0.155 nan 8.310 nan 0.000 0.492 114 G N 1.906 110.366 108.800 -0.566 0.000 2.377 114 G HA2 0.597 4.574 3.960 0.028 0.000 0.299 114 G HA3 0.597 4.574 3.960 0.028 0.000 0.299 114 G C -0.966 173.857 174.900 -0.129 0.000 1.150 114 G CA -0.595 44.080 45.100 -0.708 0.000 0.847 114 G HN 0.518 nan 8.290 nan 0.000 0.501 115 F N -0.130 119.615 119.950 -0.343 0.000 2.575 115 F HA 0.512 5.051 4.527 0.021 0.000 0.330 115 F C 0.676 176.399 175.800 -0.128 0.000 1.056 115 F CA -2.102 55.791 58.000 -0.178 0.000 0.964 115 F CB 1.778 40.641 39.000 -0.228 0.000 1.258 115 F HN 0.352 nan 8.300 nan 0.000 0.484 116 K N 2.737 123.219 120.400 0.137 0.000 2.491 116 K HA 0.097 4.434 4.320 0.028 0.000 0.279 116 K C -2.513 174.105 176.600 0.031 0.000 1.026 116 K CA -1.001 55.320 56.287 0.057 0.000 1.070 116 K CB 0.242 32.765 32.500 0.038 0.000 0.887 116 K HN 0.180 nan 8.250 nan 0.000 0.481 117 P HA 0.180 nan 4.420 nan 0.000 0.272 117 P C -0.379 176.910 177.300 -0.018 0.000 1.223 117 P CA -0.117 62.950 63.100 -0.055 0.000 0.784 117 P CB 1.125 32.801 31.700 -0.041 0.000 0.923 118 G N -0.517 108.267 108.800 -0.027 0.000 2.356 118 G HA2 0.036 4.013 3.960 0.028 0.000 0.288 118 G HA3 0.036 4.013 3.960 0.028 0.000 0.288 118 G C 0.338 175.255 174.900 0.027 0.000 1.302 118 G CA -0.516 44.590 45.100 0.012 0.000 0.887 118 G HN 0.114 nan 8.290 nan 0.000 0.521 119 K N -0.111 120.303 120.400 0.022 0.000 2.103 119 K HA 0.156 4.493 4.320 0.028 0.000 0.204 119 K C 1.056 177.610 176.600 -0.076 0.000 1.052 119 K CA 1.602 57.885 56.287 -0.005 0.000 0.945 119 K CB -0.375 32.113 32.500 -0.020 0.000 0.722 119 K HN 0.565 nan 8.250 nan 0.000 0.443 120 E N 0.055 120.244 120.200 -0.018 0.000 2.316 120 E HA 0.132 4.499 4.350 0.028 0.000 0.275 120 E C 0.204 176.912 176.600 0.179 0.000 1.029 120 E CA -0.375 56.026 56.400 0.002 0.000 0.871 120 E CB 0.444 30.180 29.700 0.060 0.000 1.022 120 E HN 0.108 nan 8.360 nan 0.000 0.418 121 F N 1.185 121.246 119.950 0.184 0.000 2.325 121 F HA 0.021 4.563 4.527 0.025 0.000 0.299 121 F C 0.757 176.697 175.800 0.233 0.000 1.090 121 F CA 0.530 58.661 58.000 0.219 0.000 1.392 121 F CB 0.020 38.980 39.000 -0.067 0.000 1.053 121 F HN 0.348 nan 8.300 nan 0.000 0.521 122 F N 1.613 121.821 119.950 0.430 0.000 2.550 122 F HA 0.340 4.886 4.527 0.032 0.000 0.348 122 F C -2.332 173.488 175.800 0.033 0.000 1.219 122 F CA -2.731 55.392 58.000 0.206 0.000 1.203 122 F CB 0.357 39.437 39.000 0.132 0.000 1.436 122 F HN -0.281 nan 8.300 nan 0.000 0.541 123 P HA 0.154 nan 4.420 nan 0.000 0.271 123 P C -0.664 176.623 177.300 -0.022 0.000 1.226 123 P CA 0.278 63.406 63.100 0.045 0.000 0.765 123 P CB 1.370 33.092 31.700 0.037 0.000 0.835 124 L N 2.849 124.066 121.223 -0.009 0.000 2.342 124 L HA 0.398 4.755 4.340 0.028 0.000 0.271 124 L C 0.895 177.746 176.870 -0.033 0.000 1.008 124 L CA -1.094 53.725 54.840 -0.036 0.000 0.818 124 L CB 1.564 43.608 42.059 -0.025 0.000 1.296 124 L HN 0.352 nan 8.230 nan 0.000 0.427 125 D N -0.306 120.068 120.400 -0.044 0.000 2.433 125 D HA 0.031 4.688 4.640 0.028 0.000 0.255 125 D C 0.502 176.784 176.300 -0.030 0.000 1.226 125 D CA -0.390 53.589 54.000 -0.035 0.000 1.015 125 D CB 0.629 41.404 40.800 -0.041 0.000 1.091 125 D HN 0.514 nan 8.370 nan 0.000 0.527 126 E N -1.116 119.069 120.200 -0.025 0.000 2.409 126 E HA -0.042 4.325 4.350 0.028 0.000 0.198 126 E C 0.722 177.307 176.600 -0.025 0.000 1.024 126 E CA 0.514 56.901 56.400 -0.022 0.000 0.861 126 E CB 0.030 29.720 29.700 -0.018 0.000 0.788 126 E HN 0.301 nan 8.360 nan 0.000 0.521 127 S N -0.809 114.872 115.700 -0.032 0.000 2.557 127 S HA 0.206 4.693 4.470 0.028 0.000 0.223 127 S C 1.084 175.658 174.600 -0.044 0.000 0.969 127 S CA 0.378 58.557 58.200 -0.035 0.000 0.927 127 S CB 1.159 64.338 63.200 -0.036 0.000 0.806 127 S HN 0.459 nan 8.310 nan 0.000 0.489 128 G N 2.367 111.139 108.800 -0.047 0.000 2.157 128 G HA2 -0.216 3.761 3.960 0.028 0.000 0.248 128 G HA3 -0.216 3.761 3.960 0.028 0.000 0.248 128 G C -0.250 174.603 174.900 -0.077 0.000 0.979 128 G CA -0.524 44.541 45.100 -0.057 0.000 0.650 128 G HN 0.471 nan 8.290 nan 0.000 0.529 129 N N 0.154 118.807 118.700 -0.078 0.000 2.529 129 N HA 0.374 5.131 4.740 0.028 0.000 0.278 129 N C 0.465 175.906 175.510 -0.116 0.000 1.146 129 N CA -0.151 52.840 53.050 -0.099 0.000 0.980 129 N CB 2.226 40.660 38.487 -0.089 0.000 1.124 129 N HN 0.173 nan 8.380 nan 0.000 0.458 130 V N 2.090 121.906 119.914 -0.164 0.000 2.763 130 V HA -0.015 4.121 4.120 0.028 0.000 0.306 130 V C -0.053 175.929 176.094 -0.188 0.000 1.059 130 V CA -0.166 61.977 62.300 -0.261 0.000 1.138 130 V CB 0.877 32.373 31.823 -0.545 0.000 0.940 130 V HN 0.312 nan 8.190 nan 0.000 0.489 131 V N 9.596 129.408 119.914 -0.169 0.000 2.368 131 V HA 0.285 4.422 4.120 0.028 0.000 0.266 131 V C -2.022 174.060 176.094 -0.021 0.000 1.045 131 V CA -1.326 60.926 62.300 -0.079 0.000 0.899 131 V CB 0.867 32.663 31.823 -0.045 0.000 1.006 131 V HN 0.844 nan 8.190 nan 0.000 0.470 132 P HA 0.191 nan 4.420 nan 0.000 0.274 132 P C -0.307 177.041 177.300 0.079 0.000 1.256 132 P CA -0.148 63.007 63.100 0.093 0.000 0.795 132 P CB 0.638 32.232 31.700 -0.177 0.000 1.038 133 S N -0.330 115.451 115.700 0.134 0.000 2.565 133 S HA 0.199 4.686 4.470 0.028 0.000 0.290 133 S C 0.853 175.484 174.600 0.050 0.000 1.150 133 S CA -0.391 57.853 58.200 0.073 0.000 1.058 133 S CB 0.441 63.678 63.200 0.062 0.000 1.032 133 S HN 0.371 nan 8.310 nan 0.000 0.510 134 D N 2.366 122.785 120.400 0.031 0.000 2.350 134 D HA 0.025 4.682 4.640 0.028 0.000 0.216 134 D C 0.451 176.777 176.300 0.044 0.000 0.968 134 D CA 0.748 54.761 54.000 0.022 0.000 0.894 134 D CB -0.082 40.725 40.800 0.012 0.000 0.909 134 D HN 0.541 nan 8.370 nan 0.000 0.520 135 T N 0.206 114.803 114.554 0.072 0.000 2.898 135 T HA 0.277 4.644 4.350 0.028 0.000 0.301 135 T C 0.214 174.980 174.700 0.110 0.000 1.049 135 T CA -0.495 61.660 62.100 0.092 0.000 1.095 135 T CB 0.907 69.845 68.868 0.115 0.000 0.976 135 T HN 0.356 nan 8.240 nan 0.000 0.539 136 N N 0.246 119.006 118.700 0.100 0.000 2.531 136 N HA 0.421 5.178 4.740 0.028 0.000 0.290 136 N C 0.667 176.245 175.510 0.114 0.000 1.257 136 N CA -0.986 52.121 53.050 0.095 0.000 0.863 136 N CB 0.605 39.130 38.487 0.063 0.000 1.320 136 N HN 0.423 nan 8.380 nan 0.000 0.538 137 I N -0.237 120.393 120.570 0.098 0.000 2.286 137 I HA -0.185 4.002 4.170 0.028 0.000 0.248 137 I C 1.558 177.786 176.117 0.184 0.000 1.115 137 I CA 0.988 62.369 61.300 0.136 0.000 1.392 137 I CB -0.242 37.804 38.000 0.077 0.000 1.065 137 I HN 0.486 nan 8.210 nan 0.000 0.418 138 L N -0.095 121.211 121.223 0.140 0.000 2.072 138 L HA -0.180 4.177 4.340 0.028 0.000 0.205 138 L C 2.046 179.020 176.870 0.174 0.000 1.079 138 L CA 1.115 56.052 54.840 0.162 0.000 0.752 138 L CB -0.672 41.447 42.059 0.099 0.000 0.906 138 L HN 0.218 nan 8.230 nan 0.000 0.436 139 D N -0.473 119.998 120.400 0.119 0.000 2.144 139 D HA -0.122 4.535 4.640 0.028 0.000 0.200 139 D C 2.181 178.532 176.300 0.084 0.000 0.978 139 D CA 1.387 55.442 54.000 0.092 0.000 0.833 139 D CB -0.124 40.718 40.800 0.069 0.000 0.961 139 D HN 0.225 nan 8.370 nan 0.000 0.470 140 T N 0.259 114.867 114.554 0.091 0.000 2.746 140 T HA -0.164 4.203 4.350 0.028 0.000 0.267 140 T C 1.654 176.392 174.700 0.062 0.000 1.039 140 T CA 0.639 62.754 62.100 0.025 0.000 1.142 140 T CB -0.268 68.544 68.868 -0.093 0.000 0.866 140 T HN 0.369 nan 8.240 nan 0.000 0.444 141 W N 1.907 123.197 121.300 -0.017 0.000 2.338 141 W HA -0.169 4.502 4.660 0.017 0.000 0.304 141 W C 2.565 179.090 176.519 0.009 0.000 1.212 141 W CA 1.217 58.558 57.345 -0.007 0.000 1.264 141 W CB -0.394 29.074 29.460 0.013 0.000 1.142 141 W HN 0.305 nan 8.180 nan 0.000 0.512 142 A N 0.837 123.679 122.820 0.036 0.000 1.940 142 A HA -0.140 4.197 4.320 0.028 0.000 0.219 142 A C 2.115 179.630 177.584 -0.115 0.000 1.176 142 A CA 2.655 54.662 52.037 -0.049 0.000 0.631 142 A CB -1.280 17.736 19.000 0.026 0.000 0.814 142 A HN 0.320 nan 8.150 nan 0.000 0.446 143 A N -0.829 121.939 122.820 -0.087 0.000 1.933 143 A HA -0.120 4.216 4.320 0.028 0.000 0.218 143 A C 2.176 179.674 177.584 -0.144 0.000 1.175 143 A CA 1.906 53.894 52.037 -0.082 0.000 0.628 143 A CB -0.470 18.507 19.000 -0.038 0.000 0.814 143 A HN 0.448 nan 8.150 nan 0.000 0.444 144 M N -0.359 119.082 119.600 -0.265 0.000 2.117 144 M HA -0.146 4.351 4.480 0.028 0.000 0.262 144 M C 1.872 177.942 176.300 -0.383 0.000 1.065 144 M CA 1.500 56.584 55.300 -0.360 0.000 1.114 144 M CB -1.499 30.711 32.600 -0.650 0.000 1.361 144 M HN 0.536 nan 8.290 nan 0.000 0.408 145 E N 0.118 120.047 120.200 -0.451 0.000 2.118 145 E HA -0.240 4.127 4.350 0.028 0.000 0.195 145 E C 1.917 178.492 176.600 -0.041 0.000 0.992 145 E CA 1.296 57.592 56.400 -0.173 0.000 0.804 145 E CB -0.177 29.450 29.700 -0.123 0.000 0.741 145 E HN 0.571 nan 8.360 nan 0.000 0.458 146 E N 0.864 121.017 120.200 -0.079 0.000 2.204 146 E HA -0.165 4.202 4.350 0.028 0.000 0.194 146 E C 1.982 178.547 176.600 -0.058 0.000 0.989 146 E CA 0.489 56.864 56.400 -0.041 0.000 0.824 146 E CB 0.030 29.704 29.700 -0.043 0.000 0.756 146 E HN 0.222 nan 8.360 nan 0.000 0.477 147 L N 0.036 121.205 121.223 -0.090 0.000 2.083 147 L HA -0.168 4.189 4.340 0.028 0.000 0.209 147 L C 2.432 179.229 176.870 -0.121 0.000 1.083 147 L CA 0.635 55.412 54.840 -0.105 0.000 0.752 147 L CB -0.408 41.583 42.059 -0.113 0.000 0.899 147 L HN 0.112 nan 8.230 nan 0.000 0.433 148 V N -0.272 119.555 119.914 -0.145 0.000 2.295 148 V HA -0.285 3.852 4.120 0.028 0.000 0.246 148 V C 1.904 177.918 176.094 -0.133 0.000 1.049 148 V CA 1.902 64.078 62.300 -0.207 0.000 1.024 148 V CB -0.492 31.082 31.823 -0.414 0.000 0.648 148 V HN 0.433 nan 8.190 nan 0.000 0.447 149 D N -0.360 120.017 120.400 -0.040 0.000 2.348 149 D HA -0.082 4.574 4.640 0.028 0.000 0.216 149 D C 1.904 178.186 176.300 -0.030 0.000 0.970 149 D CA 0.689 54.690 54.000 0.001 0.000 0.889 149 D CB 0.020 40.855 40.800 0.058 0.000 0.912 149 D HN 0.593 nan 8.370 nan 0.000 0.524 150 E N -0.719 119.450 120.200 -0.052 0.000 2.474 150 E HA 0.226 4.593 4.350 0.028 0.000 0.195 150 E C 1.198 177.758 176.600 -0.068 0.000 1.039 150 E CA 0.213 56.580 56.400 -0.054 0.000 0.881 150 E CB 0.729 30.396 29.700 -0.055 0.000 0.970 150 E HN 0.176 nan 8.360 nan 0.000 0.486 151 G N 1.130 109.877 108.800 -0.088 0.000 2.159 151 G HA2 -0.282 3.695 3.960 0.028 0.000 0.256 151 G HA3 -0.282 3.695 3.960 0.028 0.000 0.256 151 G C 0.788 175.637 174.900 -0.086 0.000 0.977 151 G CA 0.255 45.296 45.100 -0.099 0.000 0.652 151 G HN 0.182 nan 8.290 nan 0.000 0.531 152 L N -0.015 121.152 121.223 -0.093 0.000 2.240 152 L HA 0.400 4.757 4.340 0.028 0.000 0.211 152 L C 1.540 178.354 176.870 -0.093 0.000 1.106 152 L CA 1.891 56.673 54.840 -0.097 0.000 0.793 152 L CB 0.205 42.175 42.059 -0.149 0.000 0.927 152 L HN 0.840 nan 8.230 nan 0.000 0.446 153 V N -5.716 114.130 119.914 -0.113 0.000 2.925 153 V HA 0.484 4.621 4.120 0.028 0.000 0.311 153 V C 0.517 176.535 176.094 -0.127 0.000 1.104 153 V CA -0.880 61.359 62.300 -0.101 0.000 0.954 153 V CB 2.148 33.898 31.823 -0.121 0.000 1.022 153 V HN -0.127 nan 8.190 nan 0.000 0.427 154 K N 2.033 122.365 120.400 -0.112 0.000 2.262 154 K HA 0.552 4.889 4.320 0.028 0.000 0.200 154 K C 0.600 177.111 176.600 -0.149 0.000 1.049 154 K CA 1.389 57.578 56.287 -0.163 0.000 0.979 154 K CB 0.659 33.059 32.500 -0.166 0.000 0.773 154 K HN 1.133 nan 8.250 nan 0.000 0.474 155 A N 1.209 123.967 122.820 -0.104 0.000 2.539 155 A HA 0.703 5.040 4.320 0.028 0.000 0.296 155 A C -0.821 176.748 177.584 -0.025 0.000 1.073 155 A CA -0.889 51.114 52.037 -0.056 0.000 0.700 155 A CB 1.248 20.268 19.000 0.034 0.000 1.296 155 A HN 0.172 nan 8.150 nan 0.000 0.405 156 I N -1.055 119.516 120.570 0.001 0.000 2.785 156 I HA 0.994 5.181 4.170 0.028 0.000 0.302 156 I C 0.157 176.406 176.117 0.220 0.000 1.069 156 I CA -0.806 60.513 61.300 0.031 0.000 1.045 156 I CB 2.279 40.146 38.000 -0.221 0.000 1.236 156 I HN 0.926 nan 8.210 nan 0.000 0.429 157 G N 3.862 112.794 108.800 0.220 0.000 2.706 157 G HA2 0.714 4.691 3.960 0.028 0.000 0.307 157 G HA3 0.714 4.691 3.960 0.028 0.000 0.307 157 G C -1.314 173.607 174.900 0.035 0.000 1.307 157 G CA -0.813 44.395 45.100 0.180 0.000 0.790 157 G HN 0.982 nan 8.290 nan 0.000 0.503 158 I N -2.768 117.670 120.570 -0.219 0.000 3.042 158 I HA 0.898 5.085 4.170 0.028 0.000 0.310 158 I C -0.892 175.034 176.117 -0.318 0.000 1.117 158 I CA -1.085 59.889 61.300 -0.542 0.000 1.003 158 I CB 2.291 39.481 38.000 -1.350 0.000 1.228 158 I HN 0.633 nan 8.210 nan 0.000 0.443 159 S N 2.239 117.808 115.700 -0.218 0.000 2.546 159 S HA 0.423 4.910 4.470 0.028 0.000 0.272 159 S C -0.298 174.312 174.600 0.016 0.000 1.140 159 S CA -0.481 57.674 58.200 -0.076 0.000 0.920 159 S CB 0.847 63.965 63.200 -0.136 0.000 1.083 159 S HN 0.944 nan 8.310 nan 0.000 0.476 160 N N 1.154 119.853 118.700 -0.003 0.000 2.782 160 N HA -0.150 4.607 4.740 0.028 0.000 0.251 160 N C -1.101 174.486 175.510 0.129 0.000 1.101 160 N CA 0.851 53.879 53.050 -0.036 0.000 0.764 160 N CB -1.437 36.662 38.487 -0.646 0.000 1.122 160 N HN 0.456 nan 8.380 nan 0.000 0.561 161 F N 2.079 121.981 119.950 -0.080 0.000 2.410 161 F HA 0.246 4.788 4.527 0.026 0.000 0.348 161 F C 1.466 177.265 175.800 -0.002 0.000 1.106 161 F CA -1.185 56.779 58.000 -0.060 0.000 1.163 161 F CB 0.595 39.555 39.000 -0.067 0.000 1.129 161 F HN 0.084 nan 8.300 nan 0.000 0.516 162 N N 0.876 119.634 118.700 0.097 0.000 2.327 162 N HA 0.013 4.770 4.740 0.028 0.000 0.257 162 N C 1.150 176.729 175.510 0.115 0.000 1.281 162 N CA -0.080 53.036 53.050 0.111 0.000 0.942 162 N CB -0.042 38.486 38.487 0.068 0.000 1.199 162 N HN 0.638 nan 8.380 nan 0.000 0.532 163 H N -0.374 118.679 119.070 -0.029 0.000 2.319 163 H HA -0.049 4.526 4.556 0.030 0.000 0.297 163 H C 1.491 176.707 175.328 -0.188 0.000 1.097 163 H CA 2.147 58.094 56.048 -0.168 0.000 1.285 163 H CB -0.344 29.265 29.762 -0.256 0.000 1.368 163 H HN 0.513 nan 8.280 nan 0.000 0.495 164 L N -0.148 120.880 121.223 -0.326 0.000 2.083 164 L HA -0.190 4.166 4.340 0.028 0.000 0.209 164 L C 2.673 179.433 176.870 -0.183 0.000 1.083 164 L CA 1.623 56.248 54.840 -0.357 0.000 0.752 164 L CB -0.440 41.494 42.059 -0.209 0.000 0.899 164 L HN 0.453 nan 8.230 nan 0.000 0.433 165 Q N -0.821 118.924 119.800 -0.091 0.000 2.123 165 Q HA -0.138 4.219 4.340 0.028 0.000 0.199 165 Q C 2.348 178.426 176.000 0.129 0.000 0.966 165 Q CA 1.175 56.963 55.803 -0.025 0.000 0.845 165 Q CB -0.063 28.580 28.738 -0.157 0.000 0.907 165 Q HN 0.337 nan 8.270 nan 0.000 0.439 166 V N 1.309 121.317 119.914 0.156 0.000 2.287 166 V HA -0.299 3.838 4.120 0.028 0.000 0.248 166 V C 2.180 178.322 176.094 0.080 0.000 1.053 166 V CA 2.203 64.586 62.300 0.139 0.000 1.027 166 V CB -0.603 31.366 31.823 0.244 0.000 0.646 166 V HN 0.422 nan 8.190 nan 0.000 0.447 167 E N -0.348 119.879 120.200 0.044 0.000 2.085 167 E HA -0.288 4.079 4.350 0.028 0.000 0.194 167 E C 2.257 178.839 176.600 -0.029 0.000 0.994 167 E CA 1.800 58.209 56.400 0.015 0.000 0.801 167 E CB -0.176 29.417 29.700 -0.179 0.000 0.743 167 E HN 0.568 nan 8.360 nan 0.000 0.453 168 M N 0.477 120.048 119.600 -0.049 0.000 2.080 168 M HA -0.194 4.303 4.480 0.028 0.000 0.260 168 M C 1.936 178.207 176.300 -0.049 0.000 1.068 168 M CA 1.391 56.667 55.300 -0.040 0.000 1.109 168 M CB -0.048 32.532 32.600 -0.033 0.000 1.342 168 M HN 0.209 nan 8.290 nan 0.000 0.405 169 I N 0.615 121.135 120.570 -0.083 0.000 2.179 169 I HA -0.304 3.883 4.170 0.028 0.000 0.242 169 I C 2.337 178.336 176.117 -0.196 0.000 1.088 169 I CA 1.532 62.697 61.300 -0.225 0.000 1.357 169 I CB -1.342 36.367 38.000 -0.484 0.000 1.051 169 I HN 0.424 nan 8.210 nan 0.000 0.409 170 L N 0.631 121.775 121.223 -0.132 0.000 2.191 170 L HA -0.195 4.161 4.340 0.028 0.000 0.212 170 L C 1.560 178.404 176.870 -0.043 0.000 1.103 170 L CA 1.105 55.895 54.840 -0.083 0.000 0.769 170 L CB -0.607 41.431 42.059 -0.035 0.000 0.908 170 L HN 0.314 nan 8.230 nan 0.000 0.438 171 N N -0.020 118.661 118.700 -0.032 0.000 2.336 171 N HA -0.014 4.743 4.740 0.028 0.000 0.189 171 N C 0.427 175.930 175.510 -0.012 0.000 1.113 171 N CA 0.221 53.261 53.050 -0.016 0.000 0.858 171 N CB 0.046 38.525 38.487 -0.012 0.000 0.970 171 N HN 0.244 nan 8.380 nan 0.000 0.471 172 K N 2.359 122.749 120.400 -0.017 0.000 2.472 172 K HA 0.065 4.401 4.320 0.028 0.000 0.280 172 K C -2.412 174.199 176.600 0.018 0.000 1.028 172 K CA -1.133 55.159 56.287 0.008 0.000 1.045 172 K CB 0.431 32.949 32.500 0.030 0.000 0.902 172 K HN -0.115 nan 8.250 nan 0.000 0.478 173 P HA -0.003 nan 4.420 nan 0.000 0.264 173 P C 0.091 177.403 177.300 0.020 0.000 1.193 173 P CA 0.717 63.825 63.100 0.015 0.000 0.763 173 P CB 0.677 32.385 31.700 0.014 0.000 0.810 174 G N 2.167 110.972 108.800 0.009 0.000 2.153 174 G HA2 -0.284 3.693 3.960 0.028 0.000 0.252 174 G HA3 -0.284 3.693 3.960 0.028 0.000 0.252 174 G C 0.024 174.927 174.900 0.006 0.000 0.994 174 G CA -0.307 44.794 45.100 0.001 0.000 0.698 174 G HN 0.605 nan 8.290 nan 0.000 0.521 175 L N 0.102 121.340 121.223 0.025 0.000 2.640 175 L HA 0.346 4.703 4.340 0.028 0.000 0.280 175 L C 1.495 178.358 176.870 -0.012 0.000 1.229 175 L CA 1.832 56.707 54.840 0.059 0.000 0.919 175 L CB 0.528 42.616 42.059 0.049 0.000 1.168 175 L HN 0.305 nan 8.230 nan 0.000 0.496 176 K N 3.522 123.887 120.400 -0.059 0.000 2.190 176 K HA 0.102 4.439 4.320 0.028 0.000 0.202 176 K C -0.619 175.682 176.600 -0.498 0.000 1.045 176 K CA 0.307 56.383 56.287 -0.351 0.000 0.976 176 K CB 0.292 32.476 32.500 -0.526 0.000 0.849 176 K HN 0.566 nan 8.250 nan 0.000 0.468 177 Y N 1.608 122.014 120.300 0.178 0.000 2.361 177 Y HA 0.344 4.910 4.550 0.026 0.000 0.337 177 Y C -0.620 175.489 175.900 0.349 0.000 0.965 177 Y CA -1.225 56.991 58.100 0.193 0.000 1.091 177 Y CB 1.520 40.051 38.460 0.118 0.000 1.182 177 Y HN -0.215 nan 8.280 nan 0.000 0.450 178 K N 4.403 125.003 120.400 0.333 0.000 2.319 178 K HA 0.195 4.532 4.320 0.028 0.000 0.265 178 K C -2.457 174.308 176.600 0.274 0.000 1.000 178 K CA -1.552 54.851 56.287 0.193 0.000 0.943 178 K CB 0.064 32.607 32.500 0.071 0.000 0.950 178 K HN 0.309 nan 8.250 nan 0.000 0.485 179 P HA -0.052 nan 4.420 nan 0.000 0.268 179 P C -0.460 176.875 177.300 0.058 0.000 1.204 179 P CA 0.214 63.345 63.100 0.051 0.000 0.768 179 P CB 1.001 32.499 31.700 -0.338 0.000 0.842 180 A N 3.393 126.278 122.820 0.109 0.000 1.975 180 A HA 0.159 4.496 4.320 0.028 0.000 0.215 180 A C 0.747 178.342 177.584 0.018 0.000 1.170 180 A CA 1.230 53.304 52.037 0.062 0.000 0.656 180 A CB -0.009 19.041 19.000 0.084 0.000 0.821 180 A HN 0.433 nan 8.150 nan 0.000 0.449 181 V N 0.172 120.091 119.914 0.008 0.000 2.888 181 V HA 0.382 4.519 4.120 0.028 0.000 0.309 181 V C -1.487 174.572 176.094 -0.059 0.000 1.114 181 V CA -0.974 61.318 62.300 -0.013 0.000 0.940 181 V CB 2.032 33.869 31.823 0.023 0.000 1.021 181 V HN 0.391 nan 8.190 nan 0.000 0.426 182 N N 2.906 121.571 118.700 -0.058 0.000 2.443 182 N HA 0.306 5.062 4.740 0.028 0.000 0.269 182 N C -0.789 174.709 175.510 -0.019 0.000 0.985 182 N CA -0.359 52.648 53.050 -0.070 0.000 0.921 182 N CB 1.855 40.309 38.487 -0.055 0.000 1.195 182 N HN 0.802 nan 8.380 nan 0.000 0.492 183 Q N 4.742 124.544 119.800 0.002 0.000 2.331 183 Q HA 0.491 4.848 4.340 0.028 0.000 0.257 183 Q C -0.609 175.458 176.000 0.111 0.000 0.957 183 Q CA -0.551 55.299 55.803 0.078 0.000 0.923 183 Q CB 0.506 29.311 28.738 0.111 0.000 1.212 183 Q HN 0.738 nan 8.270 nan 0.000 0.443 184 I N -0.325 120.244 120.570 -0.001 0.000 2.969 184 I HA 0.553 4.740 4.170 0.028 0.000 0.307 184 I C -0.706 174.950 176.117 -0.767 0.000 1.149 184 I CA -1.247 59.913 61.300 -0.234 0.000 1.008 184 I CB 2.087 40.012 38.000 -0.126 0.000 1.232 184 I HN 0.525 nan 8.210 nan 0.000 0.435 185 E N 2.326 121.790 120.200 -1.226 0.000 2.384 185 E HA 0.312 4.679 4.350 0.028 0.000 0.266 185 E C -1.495 174.801 176.600 -0.507 0.000 1.012 185 E CA -0.174 55.573 56.400 -1.088 0.000 0.901 185 E CB 1.041 30.346 29.700 -0.657 0.000 0.967 185 E HN 0.735 nan 8.360 nan 0.000 0.435 186 C N 5.384 124.482 119.300 -0.337 0.000 3.046 186 C HA 0.584 5.061 4.460 0.028 0.000 0.388 186 C C -1.779 173.130 174.990 -0.134 0.000 1.041 186 C CA -0.362 58.477 59.018 -0.300 0.000 1.241 186 C CB 0.111 27.732 27.740 -0.199 0.000 1.638 186 C HN 1.065 nan 8.230 nan 0.000 0.539 187 H N 2.258 121.402 119.070 0.123 0.000 2.887 187 H HA 0.479 5.051 4.556 0.028 0.000 0.290 187 H C -2.989 172.513 175.328 0.291 0.000 1.429 187 H CA -1.178 54.999 56.048 0.215 0.000 1.137 187 H CB -0.124 29.736 29.762 0.163 0.000 1.824 187 H HN 0.084 nan 8.280 nan 0.000 0.520 188 P HA -0.109 nan 4.420 nan 0.000 0.222 188 P C 0.324 177.896 177.300 0.454 0.000 1.147 188 P CA 1.365 64.640 63.100 0.292 0.000 0.790 188 P CB -0.005 31.702 31.700 0.011 0.000 0.780 189 Y N -1.917 118.748 120.300 0.609 0.000 2.511 189 Y HA 0.331 4.897 4.550 0.028 0.000 0.279 189 Y C 1.022 177.158 175.900 0.394 0.000 1.157 189 Y CA -0.488 57.920 58.100 0.512 0.000 1.300 189 Y CB -0.209 38.583 38.460 0.553 0.000 1.052 189 Y HN -0.131 nan 8.280 nan 0.000 0.529 190 L N 0.365 121.742 121.223 0.257 0.000 2.492 190 L HA 0.275 4.632 4.340 0.028 0.000 0.259 190 L C 0.863 177.662 176.870 -0.118 0.000 1.229 190 L CA 0.071 54.889 54.840 -0.036 0.000 0.903 190 L CB 0.314 42.217 42.059 -0.261 0.000 1.114 190 L HN 0.066 nan 8.230 nan 0.000 0.494 191 T N -2.039 112.532 114.554 0.029 0.000 3.067 191 T HA 0.021 4.388 4.350 0.028 0.000 0.261 191 T C 0.696 175.377 174.700 -0.032 0.000 1.110 191 T CA 0.526 62.651 62.100 0.042 0.000 1.113 191 T CB -0.104 68.840 68.868 0.127 0.000 0.917 191 T HN 0.542 nan 8.240 nan 0.000 0.499 192 Q N 0.314 120.089 119.800 -0.042 0.000 2.494 192 Q HA -0.217 4.140 4.340 0.028 0.000 0.272 192 Q C 0.767 176.744 176.000 -0.039 0.000 1.145 192 Q CA 0.962 56.731 55.803 -0.055 0.000 0.943 192 Q CB -1.828 26.854 28.738 -0.094 0.000 1.338 192 Q HN 0.754 nan 8.270 nan 0.000 0.492 193 E N 0.395 120.582 120.200 -0.022 0.000 2.085 193 E HA -0.230 4.137 4.350 0.028 0.000 0.194 193 E C 2.244 178.831 176.600 -0.021 0.000 0.994 193 E CA 2.048 58.435 56.400 -0.022 0.000 0.801 193 E CB -0.027 29.670 29.700 -0.006 0.000 0.743 193 E HN 0.690 nan 8.360 nan 0.000 0.453 194 K N 1.226 121.612 120.400 -0.024 0.000 2.025 194 K HA -0.098 4.239 4.320 0.028 0.000 0.207 194 K C 2.013 178.602 176.600 -0.018 0.000 1.049 194 K CA 1.321 57.585 56.287 -0.038 0.000 0.933 194 K CB -1.051 31.408 32.500 -0.067 0.000 0.714 194 K HN 0.036 nan 8.250 nan 0.000 0.438 195 L N 0.506 121.728 121.223 -0.003 0.000 2.093 195 L HA 0.094 4.451 4.340 0.028 0.000 0.208 195 L C 2.371 179.284 176.870 0.072 0.000 1.085 195 L CA 1.358 56.231 54.840 0.056 0.000 0.755 195 L CB -0.221 41.870 42.059 0.053 0.000 0.904 195 L HN 0.448 nan 8.230 nan 0.000 0.435 196 I N -0.806 119.771 120.570 0.011 0.000 2.179 196 I HA -0.313 3.874 4.170 0.028 0.000 0.242 196 I C 2.528 178.641 176.117 -0.007 0.000 1.088 196 I CA 1.436 62.728 61.300 -0.014 0.000 1.357 196 I CB -0.300 37.667 38.000 -0.055 0.000 1.051 196 I HN 0.375 nan 8.210 nan 0.000 0.409 197 Q N 0.562 120.363 119.800 0.001 0.000 2.084 197 Q HA -0.282 4.075 4.340 0.028 0.000 0.202 197 Q C 2.112 178.126 176.000 0.024 0.000 0.978 197 Q CA 1.953 57.755 55.803 -0.000 0.000 0.844 197 Q CB -0.671 28.067 28.738 0.000 0.000 0.898 197 Q HN 0.552 nan 8.270 nan 0.000 0.426 198 Y N -0.261 120.013 120.300 -0.043 0.000 2.097 198 Y HA -0.302 4.264 4.550 0.027 0.000 0.282 198 Y C 2.290 178.190 175.900 0.000 0.000 1.152 198 Y CA 1.963 60.055 58.100 -0.013 0.000 1.136 198 Y CB -0.778 37.685 38.460 0.005 0.000 0.975 198 Y HN 0.287 nan 8.280 nan 0.000 0.498 199 C N 0.539 119.806 119.300 -0.054 0.000 2.432 199 C HA -0.215 4.261 4.460 0.028 0.000 0.277 199 C C 2.637 177.528 174.990 -0.165 0.000 1.249 199 C CA 1.478 60.413 59.018 -0.137 0.000 1.725 199 C CB -1.233 26.495 27.740 -0.020 0.000 2.028 199 C HN 0.638 nan 8.230 nan 0.000 0.477 200 Q N 0.991 120.725 119.800 -0.110 0.000 2.124 200 Q HA -0.174 4.183 4.340 0.028 0.000 0.202 200 Q C 2.362 178.291 176.000 -0.119 0.000 0.977 200 Q CA 1.957 57.700 55.803 -0.099 0.000 0.850 200 Q CB -0.332 28.362 28.738 -0.074 0.000 0.901 200 Q HN 0.862 nan 8.270 nan 0.000 0.429 201 S N 0.339 115.951 115.700 -0.147 0.000 2.442 201 S HA -0.064 4.423 4.470 0.028 0.000 0.236 201 S C 1.521 176.014 174.600 -0.179 0.000 1.007 201 S CA 0.730 58.844 58.200 -0.144 0.000 0.965 201 S CB 0.099 63.220 63.200 -0.131 0.000 0.773 201 S HN 0.116 nan 8.310 nan 0.000 0.504 202 K N 0.717 120.965 120.400 -0.254 0.000 2.387 202 K HA 0.293 4.630 4.320 0.028 0.000 0.198 202 K C 1.275 177.788 176.600 -0.145 0.000 1.022 202 K CA 0.528 56.675 56.287 -0.233 0.000 1.128 202 K CB -0.158 32.126 32.500 -0.359 0.000 0.853 202 K HN 0.567 nan 8.250 nan 0.000 0.523 203 G N 2.040 110.770 108.800 -0.117 0.000 2.153 203 G HA2 -0.264 3.713 3.960 0.028 0.000 0.252 203 G HA3 -0.264 3.713 3.960 0.028 0.000 0.252 203 G C 0.111 174.969 174.900 -0.070 0.000 0.994 203 G CA 0.007 45.060 45.100 -0.079 0.000 0.698 203 G HN 0.311 nan 8.290 nan 0.000 0.521 204 I N 0.751 121.266 120.570 -0.091 0.000 2.342 204 I HA 0.339 4.526 4.170 0.028 0.000 0.291 204 I C 0.893 176.972 176.117 -0.064 0.000 1.010 204 I CA -0.919 60.336 61.300 -0.075 0.000 1.308 204 I CB 1.543 39.486 38.000 -0.095 0.000 1.400 204 I HN -0.124 nan 8.210 nan 0.000 0.488 205 V N 7.511 127.396 119.914 -0.048 0.000 2.583 205 V HA 0.161 4.298 4.120 0.028 0.000 0.287 205 V C 0.247 176.317 176.094 -0.041 0.000 1.051 205 V CA -0.446 61.825 62.300 -0.048 0.000 1.010 205 V CB 1.631 33.425 31.823 -0.048 0.000 0.988 205 V HN 0.372 nan 8.190 nan 0.000 0.478 206 V N 4.231 124.119 119.914 -0.044 0.000 2.427 206 V HA 0.369 4.506 4.120 0.028 0.000 0.286 206 V C 0.335 176.416 176.094 -0.023 0.000 1.034 206 V CA -0.322 61.957 62.300 -0.036 0.000 0.893 206 V CB 1.848 33.641 31.823 -0.050 0.000 0.982 206 V HN 0.966 nan 8.190 nan 0.000 0.452 207 T N 4.398 118.958 114.554 0.009 0.000 2.771 207 T HA 0.599 4.966 4.350 0.028 0.000 0.281 207 T C 0.140 174.867 174.700 0.045 0.000 0.982 207 T CA -0.235 61.896 62.100 0.051 0.000 0.978 207 T CB 1.411 70.349 68.868 0.116 0.000 0.930 207 T HN 0.873 nan 8.240 nan 0.000 0.447 208 A N 3.899 126.739 122.820 0.033 0.000 2.269 208 A HA 0.605 4.942 4.320 0.028 0.000 0.302 208 A C -0.341 177.329 177.584 0.144 0.000 1.266 208 A CA -0.656 51.390 52.037 0.014 0.000 0.894 208 A CB -0.283 18.705 19.000 -0.019 0.000 1.147 208 A HN 0.810 nan 8.150 nan 0.000 0.537 209 Y N 1.075 121.438 120.300 0.105 0.000 2.458 209 Y HA 0.570 5.137 4.550 0.027 0.000 0.322 209 Y C 0.561 176.591 175.900 0.217 0.000 1.259 209 Y CA -1.506 56.689 58.100 0.159 0.000 1.302 209 Y CB 0.347 38.907 38.460 0.166 0.000 1.314 209 Y HN 0.784 nan 8.280 nan 0.000 0.509 210 S N 1.259 117.319 115.700 0.599 0.000 3.559 210 S HA -0.129 4.358 4.470 0.028 0.000 0.369 210 S C -1.778 173.044 174.600 0.371 0.000 0.987 210 S CA 0.676 59.164 58.200 0.480 0.000 1.187 210 S CB -1.368 62.186 63.200 0.589 0.000 0.914 210 S HN 0.856 nan 8.310 nan 0.000 0.480 211 P HA 0.000 nan 4.420 nan 0.000 0.226 211 P C 0.916 178.332 177.300 0.193 0.000 1.153 211 P CA 0.731 63.981 63.100 0.249 0.000 0.777 211 P CB -0.016 31.792 31.700 0.179 0.000 0.794 212 L N -1.654 119.654 121.223 0.141 0.000 2.628 212 L HA 0.369 4.726 4.340 0.028 0.000 0.229 212 L C 1.422 178.313 176.870 0.034 0.000 1.137 212 L CA 0.473 55.355 54.840 0.070 0.000 0.909 212 L CB -0.835 41.260 42.059 0.060 0.000 1.137 212 L HN 0.050 nan 8.230 nan 0.000 0.470 213 G N -0.051 108.776 108.800 0.045 0.000 2.143 213 G HA2 -0.339 3.638 3.960 0.028 0.000 0.248 213 G HA3 -0.339 3.638 3.960 0.028 0.000 0.248 213 G C 0.514 175.528 174.900 0.190 0.000 0.991 213 G CA 0.360 45.502 45.100 0.071 0.000 0.689 213 G HN 0.327 nan 8.290 nan 0.000 0.522 214 S N -0.272 115.514 115.700 0.144 0.000 3.405 214 S HA -0.152 4.334 4.470 0.028 0.000 0.373 214 S C 0.166 174.768 174.600 0.003 0.000 0.939 214 S CA 1.095 59.339 58.200 0.073 0.000 1.295 214 S CB -0.248 63.045 63.200 0.155 0.000 0.919 214 S HN 0.661 nan 8.310 nan 0.000 0.535 215 P HA -0.082 nan 4.420 nan 0.000 0.222 215 P C 0.830 178.068 177.300 -0.104 0.000 1.147 215 P CA 1.433 64.518 63.100 -0.026 0.000 0.790 215 P CB -0.140 31.545 31.700 -0.025 0.000 0.780 216 D N -0.190 120.100 120.400 -0.184 0.000 2.328 216 D HA -0.052 4.605 4.640 0.028 0.000 0.221 216 D C 0.730 176.772 176.300 -0.430 0.000 1.072 216 D CA -0.257 53.582 54.000 -0.268 0.000 0.850 216 D CB -0.729 39.906 40.800 -0.275 0.000 0.922 216 D HN 0.253 nan 8.370 nan 0.000 0.516 217 R N 1.024 121.234 120.500 -0.484 0.000 2.585 217 R HA 0.075 4.432 4.340 0.028 0.000 0.275 217 R C -1.669 174.204 176.300 -0.711 0.000 1.018 217 R CA -0.708 54.912 56.100 -0.800 0.000 1.072 217 R CB -0.301 29.511 30.300 -0.813 0.000 0.953 217 R HN -0.109 nan 8.270 nan 0.000 0.419 218 P HA -0.086 nan 4.420 nan 0.000 0.229 218 P C 0.228 177.492 177.300 -0.060 0.000 1.160 218 P CA 0.893 63.837 63.100 -0.260 0.000 0.777 218 P CB -0.088 31.568 31.700 -0.075 0.000 0.814 219 W N -0.877 120.482 121.300 0.099 0.000 3.239 219 W HA 0.671 5.348 4.660 0.029 0.000 0.368 219 W C 0.118 176.708 176.519 0.118 0.000 1.154 219 W CA -0.975 56.431 57.345 0.101 0.000 1.860 219 W CB -1.230 28.297 29.460 0.112 0.000 1.094 219 W HN -0.150 nan 8.180 nan 0.000 0.643 220 A N 1.902 124.757 122.820 0.058 0.000 2.531 220 A HA 0.480 4.817 4.320 0.028 0.000 0.236 220 A C 0.383 178.062 177.584 0.158 0.000 1.062 220 A CA 0.682 52.799 52.037 0.134 0.000 0.760 220 A CB -0.155 18.862 19.000 0.029 0.000 0.995 220 A HN 0.459 nan 8.150 nan 0.000 0.501 221 K N 3.238 123.748 120.400 0.184 0.000 2.340 221 K HA 0.720 5.057 4.320 0.028 0.000 0.244 221 K C -1.786 174.864 176.600 0.083 0.000 0.973 221 K CA -1.087 55.279 56.287 0.130 0.000 0.828 221 K CB 0.368 32.959 32.500 0.153 0.000 1.226 221 K HN 0.553 nan 8.250 nan 0.000 0.437 222 P HA -0.249 nan 4.420 nan 0.000 0.216 222 P C 1.310 178.612 177.300 0.003 0.000 1.154 222 P CA 2.291 65.404 63.100 0.022 0.000 0.865 222 P CB 0.030 31.741 31.700 0.018 0.000 0.789 223 E N 0.286 120.493 120.200 0.011 0.000 2.418 223 E HA -0.077 4.290 4.350 0.028 0.000 0.197 223 E C 0.760 177.327 176.600 -0.056 0.000 1.026 223 E CA 0.607 56.999 56.400 -0.013 0.000 0.862 223 E CB -0.886 28.822 29.700 0.013 0.000 0.799 223 E HN 0.355 nan 8.360 nan 0.000 0.518 224 D N 1.130 121.506 120.400 -0.040 0.000 2.362 224 D HA 0.224 4.881 4.640 0.028 0.000 0.242 224 D C -1.897 174.195 176.300 -0.345 0.000 1.132 224 D CA -1.657 52.258 54.000 -0.141 0.000 0.907 224 D CB 1.109 41.937 40.800 0.047 0.000 1.195 224 D HN 0.218 nan 8.370 nan 0.000 0.429 225 P HA 0.049 nan 4.420 nan 0.000 0.272 225 P C -0.693 176.393 177.300 -0.357 0.000 1.223 225 P CA -0.361 62.410 63.100 -0.547 0.000 0.784 225 P CB 0.744 31.902 31.700 -0.904 0.000 0.923 226 S N 1.626 117.271 115.700 -0.092 0.000 2.718 226 S HA 0.258 4.745 4.470 0.028 0.000 0.294 226 S C 1.186 175.794 174.600 0.014 0.000 1.157 226 S CA -0.765 57.413 58.200 -0.037 0.000 1.121 226 S CB -0.258 62.910 63.200 -0.053 0.000 1.015 226 S HN 0.326 nan 8.310 nan 0.000 0.479 227 L N 4.324 125.502 121.223 -0.074 0.000 2.012 227 L HA -0.106 4.251 4.340 0.028 0.000 0.210 227 L C 2.105 178.909 176.870 -0.111 0.000 1.073 227 L CA 1.502 56.204 54.840 -0.229 0.000 0.748 227 L CB -0.346 41.515 42.059 -0.330 0.000 0.891 227 L HN 0.651 nan 8.230 nan 0.000 0.431 228 L N -0.741 120.441 121.223 -0.068 0.000 2.275 228 L HA -0.153 4.204 4.340 0.028 0.000 0.215 228 L C 2.113 178.961 176.870 -0.038 0.000 1.119 228 L CA 0.704 55.519 54.840 -0.043 0.000 0.790 228 L CB -0.212 41.830 42.059 -0.027 0.000 0.919 228 L HN 0.126 nan 8.230 nan 0.000 0.443 229 E N -1.924 118.253 120.200 -0.039 0.000 2.481 229 E HA -0.008 4.359 4.350 0.028 0.000 0.198 229 E C 0.074 176.650 176.600 -0.040 0.000 1.027 229 E CA -0.222 56.156 56.400 -0.036 0.000 0.900 229 E CB -0.098 29.580 29.700 -0.036 0.000 0.993 229 E HN 0.282 nan 8.360 nan 0.000 0.482 230 D N 1.397 121.771 120.400 -0.043 0.000 2.358 230 D HA 0.043 4.700 4.640 0.028 0.000 0.258 230 D C -1.678 174.579 176.300 -0.071 0.000 1.223 230 D CA -2.202 51.764 54.000 -0.056 0.000 0.886 230 D CB 1.625 42.393 40.800 -0.053 0.000 1.120 230 D HN 0.015 nan 8.370 nan 0.000 0.482 231 P HA -0.081 nan 4.420 nan 0.000 0.220 231 P C 1.116 178.384 177.300 -0.053 0.000 1.148 231 P CA 0.886 63.953 63.100 -0.054 0.000 0.803 231 P CB 0.315 31.985 31.700 -0.050 0.000 0.782 232 R N -0.537 119.904 120.500 -0.097 0.000 2.092 232 R HA 0.021 4.378 4.340 0.028 0.000 0.231 232 R C 2.368 178.684 176.300 0.026 0.000 1.119 232 R CA 1.097 57.159 56.100 -0.063 0.000 0.970 232 R CB -0.712 29.441 30.300 -0.246 0.000 0.864 232 R HN 0.255 nan 8.270 nan 0.000 0.440 233 I N 0.330 120.896 120.570 -0.008 0.000 2.406 233 I HA -0.203 3.984 4.170 0.028 0.000 0.249 233 I C 2.197 178.326 176.117 0.020 0.000 1.122 233 I CA 0.835 62.157 61.300 0.037 0.000 1.431 233 I CB -0.163 37.834 38.000 -0.007 0.000 1.087 233 I HN -0.060 nan 8.210 nan 0.000 0.424 234 K N 0.930 121.327 120.400 -0.004 0.000 2.103 234 K HA -0.078 4.259 4.320 0.028 0.000 0.207 234 K C 2.281 178.886 176.600 0.009 0.000 1.048 234 K CA 1.193 57.477 56.287 -0.004 0.000 0.930 234 K CB -0.985 31.505 32.500 -0.016 0.000 0.716 234 K HN 0.555 nan 8.250 nan 0.000 0.444 235 A N 0.792 123.621 122.820 0.015 0.000 1.898 235 A HA -0.037 4.299 4.320 0.028 0.000 0.216 235 A C 2.245 179.854 177.584 0.041 0.000 1.181 235 A CA 1.604 53.653 52.037 0.020 0.000 0.620 235 A CB -0.525 18.488 19.000 0.022 0.000 0.819 235 A HN 0.420 nan 8.150 nan 0.000 0.442 236 I N -0.181 120.434 120.570 0.074 0.000 2.226 236 I HA -0.292 3.895 4.170 0.028 0.000 0.245 236 I C 2.982 179.205 176.117 0.176 0.000 1.100 236 I CA 1.049 62.429 61.300 0.134 0.000 1.374 236 I CB -0.363 37.720 38.000 0.139 0.000 1.057 236 I HN 0.360 nan 8.210 nan 0.000 0.413 237 A N 0.823 123.701 122.820 0.096 0.000 1.883 237 A HA -0.208 4.129 4.320 0.028 0.000 0.217 237 A C 2.558 180.157 177.584 0.027 0.000 1.186 237 A CA 2.037 54.105 52.037 0.052 0.000 0.624 237 A CB -0.940 18.063 19.000 0.005 0.000 0.822 237 A HN 0.438 nan 8.150 nan 0.000 0.444 238 A N -0.264 122.562 122.820 0.010 0.000 1.902 238 A HA -0.191 4.146 4.320 0.028 0.000 0.217 238 A C 2.134 179.701 177.584 -0.029 0.000 1.181 238 A CA 2.083 54.112 52.037 -0.014 0.000 0.623 238 A CB -0.485 18.506 19.000 -0.015 0.000 0.818 238 A HN 0.588 nan 8.150 nan 0.000 0.443 239 K N -1.176 119.203 120.400 -0.037 0.000 2.097 239 K HA -0.195 4.142 4.320 0.028 0.000 0.206 239 K C 1.391 177.863 176.600 -0.214 0.000 1.049 239 K CA 1.571 57.782 56.287 -0.127 0.000 0.933 239 K CB -0.244 32.158 32.500 -0.163 0.000 0.717 239 K HN 0.661 nan 8.250 nan 0.000 0.442 240 H N 0.506 119.556 119.070 -0.034 0.000 2.539 240 H HA 0.106 4.679 4.556 0.028 0.000 0.269 240 H C -0.116 175.123 175.328 -0.148 0.000 0.980 240 H CA 0.203 56.212 56.048 -0.065 0.000 1.152 240 H CB 0.251 29.973 29.762 -0.066 0.000 1.407 240 H HN 0.297 nan 8.280 nan 0.000 0.564 241 N N 1.647 120.323 118.700 -0.041 0.000 2.727 241 N HA -0.168 4.589 4.740 0.028 0.000 0.249 241 N C -0.342 175.085 175.510 -0.138 0.000 1.048 241 N CA 0.878 53.885 53.050 -0.072 0.000 0.714 241 N CB -0.495 37.959 38.487 -0.055 0.000 0.959 241 N HN 0.407 nan 8.380 nan 0.000 0.544 242 K N -0.205 120.087 120.400 -0.180 0.000 2.395 242 K HA 0.462 4.799 4.320 0.028 0.000 0.245 242 K C 0.724 177.239 176.600 -0.142 0.000 1.017 242 K CA -0.434 55.694 56.287 -0.265 0.000 0.852 242 K CB 1.301 33.430 32.500 -0.618 0.000 1.311 242 K HN 0.186 nan 8.250 nan 0.000 0.452 243 T N -2.027 112.460 114.554 -0.111 0.000 2.849 243 T HA 0.101 4.468 4.350 0.028 0.000 0.284 243 T C 1.247 175.927 174.700 -0.033 0.000 1.004 243 T CA -0.121 61.947 62.100 -0.052 0.000 1.021 243 T CB 0.630 69.483 68.868 -0.026 0.000 1.013 243 T HN 0.448 nan 8.240 nan 0.000 0.527 244 T N 1.538 116.083 114.554 -0.015 0.000 2.720 244 T HA -0.070 4.297 4.350 0.028 0.000 0.268 244 T C 2.394 177.102 174.700 0.013 0.000 1.037 244 T CA 1.479 63.577 62.100 -0.003 0.000 1.144 244 T CB -0.867 67.994 68.868 -0.011 0.000 0.864 244 T HN 0.814 nan 8.240 nan 0.000 0.444 245 A N 1.372 124.202 122.820 0.017 0.000 1.908 245 A HA -0.203 4.134 4.320 0.028 0.000 0.218 245 A C 2.285 179.905 177.584 0.059 0.000 1.181 245 A CA 1.699 53.759 52.037 0.038 0.000 0.627 245 A CB -0.696 18.327 19.000 0.040 0.000 0.818 245 A HN 0.558 nan 8.150 nan 0.000 0.445 246 Q N -0.614 119.216 119.800 0.050 0.000 2.084 246 Q HA -0.117 4.239 4.340 0.028 0.000 0.202 246 Q C 2.133 178.249 176.000 0.193 0.000 0.978 246 Q CA 1.618 57.477 55.803 0.092 0.000 0.844 246 Q CB -0.363 28.381 28.738 0.010 0.000 0.898 246 Q HN 0.500 nan 8.270 nan 0.000 0.426 247 V N 1.071 121.074 119.914 0.149 0.000 2.295 247 V HA -0.265 3.872 4.120 0.028 0.000 0.246 247 V C 2.135 178.313 176.094 0.140 0.000 1.049 247 V CA 1.586 63.996 62.300 0.183 0.000 1.024 247 V CB -0.477 31.404 31.823 0.096 0.000 0.648 247 V HN 0.368 nan 8.190 nan 0.000 0.447 248 L N -0.897 120.388 121.223 0.104 0.000 2.191 248 L HA -0.160 4.197 4.340 0.028 0.000 0.212 248 L C 2.214 179.180 176.870 0.160 0.000 1.103 248 L CA 1.456 56.376 54.840 0.133 0.000 0.769 248 L CB -0.402 41.709 42.059 0.087 0.000 0.908 248 L HN 0.306 nan 8.230 nan 0.000 0.438 249 I N -1.001 119.632 120.570 0.105 0.000 2.400 249 I HA -0.164 4.023 4.170 0.028 0.000 0.248 249 I C 2.678 178.780 176.117 -0.024 0.000 1.109 249 I CA 0.436 61.763 61.300 0.046 0.000 1.425 249 I CB -0.083 37.932 38.000 0.026 0.000 1.094 249 I HN 0.114 nan 8.210 nan 0.000 0.425 250 R N 1.126 121.610 120.500 -0.026 0.000 2.115 250 R HA -0.202 4.155 4.340 0.028 0.000 0.230 250 R C 2.150 178.399 176.300 -0.086 0.000 1.111 250 R CA 1.438 57.432 56.100 -0.177 0.000 0.976 250 R CB -0.813 29.277 30.300 -0.350 0.000 0.870 250 R HN 0.254 nan 8.270 nan 0.000 0.445 251 F N 2.443 122.319 119.950 -0.122 0.000 2.043 251 F HA -0.118 4.426 4.527 0.028 0.000 0.297 251 F C -1.004 174.740 175.800 -0.094 0.000 1.121 251 F CA 1.490 59.432 58.000 -0.095 0.000 1.199 251 F CB -1.200 37.775 39.000 -0.042 0.000 0.968 251 F HN 0.096 nan 8.300 nan 0.000 0.478 252 P HA -0.181 nan 4.420 nan 0.000 0.218 252 P C 1.997 179.148 177.300 -0.248 0.000 1.149 252 P CA 1.959 64.836 63.100 -0.370 0.000 0.817 252 P CB -0.380 31.195 31.700 -0.208 0.000 0.785 253 M N -0.444 119.036 119.600 -0.200 0.000 2.108 253 M HA -0.186 4.311 4.480 0.028 0.000 0.261 253 M C 2.278 178.465 176.300 -0.188 0.000 1.066 253 M CA 1.895 57.076 55.300 -0.198 0.000 1.107 253 M CB -0.908 31.529 32.600 -0.271 0.000 1.356 253 M HN -0.025 nan 8.290 nan 0.000 0.406 254 Q N -0.282 119.401 119.800 -0.195 0.000 2.472 254 Q HA -0.039 4.318 4.340 0.028 0.000 0.208 254 Q C 1.275 177.184 176.000 -0.152 0.000 0.958 254 Q CA 0.570 56.278 55.803 -0.160 0.000 0.932 254 Q CB 0.075 28.731 28.738 -0.136 0.000 1.007 254 Q HN 0.513 nan 8.270 nan 0.000 0.508 255 R N 0.598 120.977 120.500 -0.202 0.000 2.334 255 R HA 0.095 4.452 4.340 0.028 0.000 0.220 255 R C -0.148 176.064 176.300 -0.148 0.000 0.917 255 R CA -0.077 55.907 56.100 -0.193 0.000 1.073 255 R CB 0.285 30.411 30.300 -0.291 0.000 1.056 255 R HN 0.173 nan 8.270 nan 0.000 0.506 256 N N 0.597 119.218 118.700 -0.130 0.000 2.776 256 N HA -0.161 4.595 4.740 0.028 0.000 0.249 256 N C -0.723 174.727 175.510 -0.100 0.000 1.111 256 N CA 0.914 53.903 53.050 -0.102 0.000 0.711 256 N CB -1.458 36.979 38.487 -0.084 0.000 1.065 256 N HN 0.253 nan 8.380 nan 0.000 0.556 257 L N -0.094 121.058 121.223 -0.118 0.000 2.352 257 L HA 0.582 4.939 4.340 0.028 0.000 0.269 257 L C 0.999 177.827 176.870 -0.070 0.000 1.034 257 L CA -1.064 53.718 54.840 -0.098 0.000 0.806 257 L CB 1.230 43.214 42.059 -0.126 0.000 1.244 257 L HN -0.257 nan 8.230 nan 0.000 0.447 258 V N 1.737 121.632 119.914 -0.031 0.000 2.686 258 V HA 0.410 4.547 4.120 0.028 0.000 0.295 258 V C -0.042 176.074 176.094 0.036 0.000 1.057 258 V CA -0.424 61.888 62.300 0.020 0.000 1.012 258 V CB 2.042 33.901 31.823 0.061 0.000 1.006 258 V HN 0.479 nan 8.190 nan 0.000 0.477 259 V N 5.797 125.743 119.914 0.052 0.000 2.841 259 V HA 0.624 4.761 4.120 0.028 0.000 0.310 259 V C -0.607 175.530 176.094 0.072 0.000 1.090 259 V CA -0.545 61.789 62.300 0.056 0.000 0.930 259 V CB 2.068 33.901 31.823 0.016 0.000 1.014 259 V HN 0.805 nan 8.190 nan 0.000 0.425 260 I N 4.045 124.677 120.570 0.103 0.000 2.956 260 I HA 0.539 4.726 4.170 0.028 0.000 0.311 260 I C -2.606 173.591 176.117 0.134 0.000 1.436 260 I CA -1.743 59.609 61.300 0.087 0.000 0.872 260 I CB 1.317 39.361 38.000 0.073 0.000 2.099 260 I HN 0.374 nan 8.210 nan 0.000 0.624 261 P HA 0.010 nan 4.420 nan 0.000 0.268 261 P C -0.617 176.753 177.300 0.117 0.000 1.205 261 P CA 0.120 63.305 63.100 0.142 0.000 0.771 261 P CB 1.177 32.967 31.700 0.149 0.000 0.858 262 K N 2.095 122.543 120.400 0.081 0.000 2.156 262 K HA 0.473 4.809 4.320 0.028 0.000 0.271 262 K C -0.912 175.689 176.600 0.001 0.000 0.995 262 K CA -0.383 55.920 56.287 0.027 0.000 0.890 262 K CB 0.952 33.452 32.500 -0.000 0.000 1.073 262 K HN 0.484 nan 8.250 nan 0.000 0.454 263 S N 2.121 117.806 115.700 -0.025 0.000 2.537 263 S HA 0.335 4.822 4.470 0.028 0.000 0.270 263 S C -0.222 174.343 174.600 -0.059 0.000 1.142 263 S CA -0.517 57.662 58.200 -0.035 0.000 0.870 263 S CB 1.194 64.391 63.200 -0.005 0.000 1.112 263 S HN 0.424 nan 8.310 nan 0.000 0.466 264 V N 0.811 120.691 119.914 -0.057 0.000 3.427 264 V HA 0.456 4.593 4.120 0.028 0.000 0.305 264 V C 0.272 176.341 176.094 -0.042 0.000 1.412 264 V CA 0.011 62.278 62.300 -0.055 0.000 1.086 264 V CB 0.007 31.796 31.823 -0.056 0.000 0.964 264 V HN 0.692 nan 8.190 nan 0.000 0.439 265 T N 3.513 118.048 114.554 -0.031 0.000 2.733 265 T HA 0.379 4.746 4.350 0.028 0.000 0.294 265 T C -1.754 172.940 174.700 -0.009 0.000 0.956 265 T CA -0.700 61.389 62.100 -0.019 0.000 0.987 265 T CB 1.630 70.491 68.868 -0.012 0.000 0.920 265 T HN 0.192 nan 8.240 nan 0.000 0.470 266 P HA -0.115 nan 4.420 nan 0.000 0.216 266 P C 1.236 178.549 177.300 0.023 0.000 1.153 266 P CA 0.995 64.095 63.100 -0.001 0.000 0.858 266 P CB 0.278 31.977 31.700 -0.003 0.000 0.789 267 E N -0.767 119.446 120.200 0.023 0.000 2.110 267 E HA -0.135 4.232 4.350 0.028 0.000 0.193 267 E C 2.058 178.691 176.600 0.054 0.000 0.988 267 E CA 1.104 57.526 56.400 0.036 0.000 0.804 267 E CB -0.583 29.132 29.700 0.024 0.000 0.745 267 E HN 0.243 nan 8.360 nan 0.000 0.458 268 R N 0.006 120.534 120.500 0.046 0.000 2.090 268 R HA 0.070 4.427 4.340 0.028 0.000 0.228 268 R C 2.363 178.728 176.300 0.110 0.000 1.110 268 R CA 0.879 57.017 56.100 0.064 0.000 0.973 268 R CB -0.324 30.000 30.300 0.040 0.000 0.869 268 R HN 0.179 nan 8.270 nan 0.000 0.440 269 I N 0.846 121.469 120.570 0.090 0.000 2.151 269 I HA -0.329 3.858 4.170 0.028 0.000 0.243 269 I C 2.604 178.899 176.117 0.297 0.000 1.080 269 I CA 1.560 62.940 61.300 0.132 0.000 1.339 269 I CB -0.413 37.576 38.000 -0.018 0.000 1.039 269 I HN 0.211 nan 8.210 nan 0.000 0.409 270 A N 0.011 122.953 122.820 0.205 0.000 1.873 270 A HA -0.245 4.091 4.320 0.028 0.000 0.215 270 A C 2.338 180.064 177.584 0.236 0.000 1.186 270 A CA 1.660 53.834 52.037 0.227 0.000 0.616 270 A CB -0.664 18.417 19.000 0.136 0.000 0.823 270 A HN 0.472 nan 8.150 nan 0.000 0.442 271 E N 0.517 120.819 120.200 0.168 0.000 2.068 271 E HA -0.296 4.071 4.350 0.028 0.000 0.207 271 E C 1.503 178.199 176.600 0.160 0.000 1.032 271 E CA 1.967 58.447 56.400 0.132 0.000 0.839 271 E CB -0.341 29.413 29.700 0.090 0.000 0.758 271 E HN 0.548 nan 8.360 nan 0.000 0.457 272 N N -0.292 118.531 118.700 0.206 0.000 2.381 272 N HA -0.124 4.633 4.740 0.028 0.000 0.182 272 N C 1.412 177.043 175.510 0.201 0.000 1.025 272 N CA 0.598 53.771 53.050 0.205 0.000 0.888 272 N CB -0.472 38.171 38.487 0.260 0.000 0.965 272 N HN 0.191 nan 8.380 nan 0.000 0.438 273 F N 1.245 121.246 119.950 0.085 0.000 2.615 273 F HA 0.127 4.670 4.527 0.028 0.000 0.297 273 F C 0.590 176.462 175.800 0.121 0.000 1.124 273 F CA 0.462 58.452 58.000 -0.018 0.000 1.451 273 F CB 0.254 39.175 39.000 -0.130 0.000 1.103 273 F HN -0.194 nan 8.300 nan 0.000 0.569 274 K N 0.934 121.426 120.400 0.153 0.000 2.751 274 K HA 0.181 4.518 4.320 0.028 0.000 0.252 274 K C 0.382 177.047 176.600 0.107 0.000 1.277 274 K CA 0.066 56.436 56.287 0.139 0.000 1.226 274 K CB 0.162 32.746 32.500 0.140 0.000 1.658 274 K HN 0.174 nan 8.250 nan 0.000 0.303 275 V N -2.907 117.003 119.914 -0.006 0.000 3.330 275 V HA 0.218 4.355 4.120 0.028 0.000 0.309 275 V C 0.492 176.384 176.094 -0.337 0.000 1.481 275 V CA -0.189 62.067 62.300 -0.073 0.000 1.068 275 V CB -0.592 31.090 31.823 -0.236 0.000 0.935 275 V HN 0.284 nan 8.190 nan 0.000 0.453 276 F N 2.448 122.332 119.950 -0.109 0.000 2.727 276 F HA 0.339 4.883 4.527 0.028 0.000 0.302 276 F C 1.478 177.242 175.800 -0.059 0.000 1.097 276 F CA 0.353 58.269 58.000 -0.140 0.000 1.330 276 F CB 0.520 39.408 39.000 -0.185 0.000 1.084 276 F HN 0.396 nan 8.300 nan 0.000 0.578 277 D N -0.326 120.175 120.400 0.169 0.000 2.535 277 D HA 0.094 4.750 4.640 0.028 0.000 0.229 277 D C -0.129 176.312 176.300 0.236 0.000 1.238 277 D CA -0.072 54.029 54.000 0.168 0.000 0.824 277 D CB -0.571 40.325 40.800 0.159 0.000 1.045 277 D HN 0.179 nan 8.370 nan 0.000 0.500 278 F N -1.428 118.509 119.950 -0.022 0.000 2.645 278 F HA 0.814 5.357 4.527 0.028 0.000 0.310 278 F C -1.120 174.639 175.800 -0.069 0.000 1.102 278 F CA -1.175 56.810 58.000 -0.025 0.000 0.952 278 F CB 0.878 39.867 39.000 -0.020 0.000 1.326 278 F HN -0.120 nan 8.300 nan 0.000 0.456 279 E N 2.559 122.644 120.200 -0.191 0.000 2.248 279 E HA 0.674 5.040 4.350 0.028 0.000 0.267 279 E C -1.688 174.778 176.600 -0.222 0.000 0.877 279 E CA -0.983 55.239 56.400 -0.296 0.000 0.759 279 E CB 1.926 31.563 29.700 -0.105 0.000 1.182 279 E HN 0.904 nan 8.360 nan 0.000 0.418 280 L N 2.235 123.272 121.223 -0.311 0.000 2.380 280 L HA 0.407 4.764 4.340 0.028 0.000 0.273 280 L C 1.292 178.158 176.870 -0.007 0.000 1.138 280 L CA -0.669 54.077 54.840 -0.156 0.000 0.832 280 L CB 1.404 43.387 42.059 -0.127 0.000 1.124 280 L HN 0.795 nan 8.230 nan 0.000 0.454 281 S N 1.249 117.005 115.700 0.094 0.000 2.608 281 S HA 0.101 4.588 4.470 0.028 0.000 0.261 281 S C 1.133 175.756 174.600 0.037 0.000 1.314 281 S CA -0.492 57.749 58.200 0.068 0.000 0.992 281 S CB 1.302 64.555 63.200 0.088 0.000 0.935 281 S HN 0.607 nan 8.310 nan 0.000 0.564 282 S N 0.450 116.164 115.700 0.023 0.000 2.382 282 S HA -0.177 4.310 4.470 0.028 0.000 0.228 282 S C 1.930 176.540 174.600 0.017 0.000 1.027 282 S CA 1.401 59.611 58.200 0.016 0.000 0.991 282 S CB -0.584 62.621 63.200 0.008 0.000 0.823 282 S HN 0.833 nan 8.310 nan 0.000 0.469 283 Q N 0.967 120.779 119.800 0.020 0.000 2.084 283 Q HA -0.187 4.170 4.340 0.028 0.000 0.202 283 Q C 1.205 177.208 176.000 0.005 0.000 0.978 283 Q CA 1.509 57.319 55.803 0.011 0.000 0.844 283 Q CB -0.108 28.640 28.738 0.017 0.000 0.898 283 Q HN 0.391 nan 8.270 nan 0.000 0.426 284 D N 0.026 120.445 120.400 0.032 0.000 2.123 284 D HA -0.183 4.474 4.640 0.028 0.000 0.196 284 D C 1.934 178.216 176.300 -0.030 0.000 0.992 284 D CA 1.161 55.175 54.000 0.024 0.000 0.833 284 D CB -0.089 40.768 40.800 0.094 0.000 0.954 284 D HN 0.331 nan 8.370 nan 0.000 0.455 285 M N 0.438 120.050 119.600 0.020 0.000 2.086 285 M HA -0.100 4.397 4.480 0.028 0.000 0.261 285 M C 2.264 178.591 176.300 0.044 0.000 1.067 285 M CA 1.228 56.582 55.300 0.090 0.000 1.116 285 M CB -1.368 31.297 32.600 0.108 0.000 1.348 285 M HN -0.048 nan 8.290 nan 0.000 0.407 286 T N 0.463 115.016 114.554 -0.002 0.000 2.821 286 T HA -0.097 4.270 4.350 0.028 0.000 0.267 286 T C 1.818 176.443 174.700 -0.125 0.000 1.046 286 T CA 1.820 63.902 62.100 -0.031 0.000 1.139 286 T CB -0.290 68.566 68.868 -0.019 0.000 0.871 286 T HN 0.414 nan 8.240 nan 0.000 0.454 287 T N 2.464 116.916 114.554 -0.170 0.000 2.708 287 T HA 0.027 4.394 4.350 0.028 0.000 0.266 287 T C 1.979 176.234 174.700 -0.741 0.000 1.037 287 T CA 0.898 62.803 62.100 -0.325 0.000 1.146 287 T CB -0.464 68.292 68.868 -0.188 0.000 0.865 287 T HN 0.246 nan 8.240 nan 0.000 0.435 288 L N 0.408 121.266 121.223 -0.607 0.000 2.046 288 L HA -0.054 4.303 4.340 0.028 0.000 0.208 288 L C 2.472 179.003 176.870 -0.564 0.000 1.077 288 L CA 1.091 55.442 54.840 -0.815 0.000 0.747 288 L CB -0.605 40.813 42.059 -1.068 0.000 0.896 288 L HN 0.245 nan 8.230 nan 0.000 0.432 289 L N -0.391 120.707 121.223 -0.207 0.000 2.127 289 L HA -0.212 4.145 4.340 0.028 0.000 0.211 289 L C 2.769 179.614 176.870 -0.042 0.000 1.089 289 L CA 1.468 56.329 54.840 0.036 0.000 0.757 289 L CB -0.596 41.521 42.059 0.096 0.000 0.899 289 L HN 0.420 nan 8.230 nan 0.000 0.434 290 S N -1.224 114.356 115.700 -0.200 0.000 2.507 290 S HA -0.163 4.324 4.470 0.028 0.000 0.235 290 S C 1.590 176.243 174.600 0.087 0.000 0.988 290 S CA 0.540 58.684 58.200 -0.093 0.000 0.944 290 S CB -0.465 62.663 63.200 -0.121 0.000 0.762 290 S HN 0.397 nan 8.310 nan 0.000 0.526 291 Y N 1.987 122.345 120.300 0.098 0.000 2.529 291 Y HA 0.372 4.939 4.550 0.028 0.000 0.290 291 Y C 0.960 177.009 175.900 0.248 0.000 1.177 291 Y CA -1.613 56.589 58.100 0.171 0.000 1.305 291 Y CB -1.623 36.960 38.460 0.205 0.000 1.047 291 Y HN 0.332 nan 8.280 nan 0.000 0.522 292 N N 2.227 121.119 118.700 0.319 0.000 2.357 292 N HA -0.069 4.688 4.740 0.028 0.000 0.257 292 N C 0.680 176.327 175.510 0.228 0.000 1.250 292 N CA 0.315 53.534 53.050 0.282 0.000 0.862 292 N CB 0.402 38.996 38.487 0.177 0.000 1.066 292 N HN 0.392 nan 8.380 nan 0.000 0.468 293 R N 1.350 121.996 120.500 0.243 0.000 2.549 293 R HA 0.293 4.650 4.340 0.028 0.000 0.399 293 R C -0.374 176.042 176.300 0.193 0.000 0.964 293 R CA -0.627 55.569 56.100 0.160 0.000 1.173 293 R CB -0.372 29.959 30.300 0.052 0.000 1.535 293 R HN 0.393 nan 8.270 nan 0.000 0.551 294 N N 0.919 119.738 118.700 0.199 0.000 2.727 294 N HA -0.214 4.543 4.740 0.028 0.000 0.249 294 N C -1.335 174.300 175.510 0.210 0.000 1.048 294 N CA 1.306 54.446 53.050 0.150 0.000 0.714 294 N CB -1.006 37.538 38.487 0.096 0.000 0.959 294 N HN 0.522 nan 8.380 nan 0.000 0.544 295 W N 1.447 122.831 121.300 0.141 0.000 2.335 295 W HA 0.371 5.049 4.660 0.031 0.000 0.307 295 W C 0.074 176.736 176.519 0.238 0.000 1.117 295 W CA -0.695 56.754 57.345 0.174 0.000 1.228 295 W CB 0.643 30.213 29.460 0.183 0.000 1.240 295 W HN -0.045 nan 8.180 nan 0.000 0.468 296 R N 5.311 125.470 120.500 -0.569 0.000 2.295 296 R HA 0.255 4.611 4.340 0.028 0.000 0.324 296 R C 0.744 176.587 176.300 -0.761 0.000 0.968 296 R CA -0.598 55.186 56.100 -0.526 0.000 0.837 296 R CB 1.810 31.904 30.300 -0.343 0.000 1.133 296 R HN 0.512 nan 8.270 nan 0.000 0.450 297 V N 1.520 121.112 119.914 -0.536 0.000 2.287 297 V HA -0.236 3.901 4.120 0.028 0.000 0.248 297 V C 0.879 177.215 176.094 0.402 0.000 1.053 297 V CA 1.433 63.714 62.300 -0.031 0.000 1.027 297 V CB 0.021 32.002 31.823 0.264 0.000 0.646 297 V HN 0.749 nan 8.190 nan 0.000 0.447 298 C N 1.225 120.742 119.300 0.363 0.000 2.225 298 C HA 0.789 5.266 4.460 0.028 0.000 0.323 298 C C 0.288 175.510 174.990 0.387 0.000 1.164 298 C CA -0.219 59.121 59.018 0.537 0.000 1.565 298 C CB -1.279 26.955 27.740 0.824 0.000 2.124 298 C HN 0.583 nan 8.230 nan 0.000 0.461 299 A N 4.473 127.389 122.820 0.160 0.000 2.612 299 A HA 0.866 5.203 4.320 0.028 0.000 0.293 299 A C -1.963 175.563 177.584 -0.096 0.000 1.075 299 A CA -0.452 51.713 52.037 0.214 0.000 0.680 299 A CB 1.227 20.338 19.000 0.184 0.000 1.279 299 A HN 0.791 nan 8.150 nan 0.000 0.411 300 L N 1.399 122.636 121.223 0.022 0.000 2.596 300 L HA 0.445 4.801 4.340 0.028 0.000 0.265 300 L C 0.196 176.960 176.870 -0.177 0.000 0.962 300 L CA -0.463 54.264 54.840 -0.188 0.000 0.891 300 L CB 1.659 43.577 42.059 -0.235 0.000 1.248 300 L HN 0.841 nan 8.230 nan 0.000 0.410 301 L N 3.001 124.103 121.223 -0.203 0.000 2.042 301 L HA -0.114 4.243 4.340 0.028 0.000 0.210 301 L C 2.250 178.987 176.870 -0.222 0.000 1.076 301 L CA 2.494 57.214 54.840 -0.201 0.000 0.749 301 L CB -0.237 41.734 42.059 -0.146 0.000 0.893 301 L HN 0.913 nan 8.230 nan 0.000 0.432 302 S N -2.725 112.855 115.700 -0.200 0.000 2.442 302 S HA -0.187 4.300 4.470 0.028 0.000 0.236 302 S C 1.745 176.233 174.600 -0.185 0.000 1.007 302 S CA 1.121 59.215 58.200 -0.177 0.000 0.965 302 S CB -1.292 61.806 63.200 -0.170 0.000 0.773 302 S HN 0.537 nan 8.310 nan 0.000 0.504 303 C N 2.197 121.372 119.300 -0.209 0.000 2.906 303 C HA 0.291 4.768 4.460 0.028 0.000 0.274 303 C C 2.718 177.469 174.990 -0.398 0.000 1.257 303 C CA 0.176 59.099 59.018 -0.160 0.000 1.695 303 C CB -1.170 26.599 27.740 0.047 0.000 1.958 303 C HN 0.840 nan 8.230 nan 0.000 0.619 304 T N -2.068 112.083 114.554 -0.673 0.000 3.007 304 T HA -0.073 4.294 4.350 0.028 0.000 0.270 304 T C 1.425 175.885 174.700 -0.400 0.000 1.107 304 T CA 1.498 62.999 62.100 -0.998 0.000 1.118 304 T CB -0.250 68.218 68.868 -0.667 0.000 0.889 304 T HN 0.376 nan 8.240 nan 0.000 0.506 305 S N 0.134 115.708 115.700 -0.209 0.000 2.556 305 S HA 0.124 4.611 4.470 0.028 0.000 0.216 305 S C 0.510 175.094 174.600 -0.027 0.000 0.970 305 S CA -0.597 57.545 58.200 -0.097 0.000 0.912 305 S CB -0.387 62.757 63.200 -0.093 0.000 0.790 305 S HN 0.659 nan 8.310 nan 0.000 0.504 306 H N 3.363 122.396 119.070 -0.062 0.000 2.928 306 H HA 0.030 4.600 4.556 0.023 0.000 0.338 306 H C 1.351 176.695 175.328 0.027 0.000 1.047 306 H CA 0.777 56.828 56.048 0.004 0.000 1.435 306 H CB 0.727 30.531 29.762 0.071 0.000 1.428 306 H HN 0.282 nan 8.280 nan 0.000 0.590 307 K N 3.068 123.412 120.400 -0.094 0.000 2.211 307 K HA -0.131 4.206 4.320 0.028 0.000 0.204 307 K C 0.072 176.769 176.600 0.161 0.000 1.047 307 K CA 1.853 58.151 56.287 0.020 0.000 0.935 307 K CB 0.307 32.764 32.500 -0.072 0.000 0.728 307 K HN 0.421 nan 8.250 nan 0.000 0.452 308 D N -0.117 120.534 120.400 0.418 0.000 2.402 308 D HA 0.001 4.658 4.640 0.028 0.000 0.216 308 D C -0.628 175.687 176.300 0.025 0.000 1.128 308 D CA -0.329 53.755 54.000 0.139 0.000 0.833 308 D CB -0.131 40.705 40.800 0.060 0.000 0.971 308 D HN 0.179 nan 8.370 nan 0.000 0.503 309 Y N 3.449 123.750 120.300 0.002 0.000 2.717 309 Y HA 0.018 4.582 4.550 0.024 0.000 0.330 309 Y C -1.234 174.553 175.900 -0.188 0.000 1.217 309 Y CA -0.928 57.100 58.100 -0.119 0.000 1.506 309 Y CB 1.015 39.445 38.460 -0.050 0.000 1.268 309 Y HN -0.072 nan 8.280 nan 0.000 0.561 310 P HA -0.032 nan 4.420 nan 0.000 0.239 310 P C 0.386 177.452 177.300 -0.390 0.000 1.188 310 P CA 1.035 63.749 63.100 -0.642 0.000 0.794 310 P CB 0.291 31.508 31.700 -0.804 0.000 0.937 311 F N -1.139 118.676 119.950 -0.224 0.000 2.680 311 F HA 0.337 4.885 4.527 0.034 0.000 0.290 311 F C 1.800 177.701 175.800 0.168 0.000 1.114 311 F CA 0.146 58.142 58.000 -0.007 0.000 1.333 311 F CB -0.701 38.299 39.000 0.001 0.000 1.091 311 F HN 0.073 nan 8.300 nan 0.000 0.606 312 H N 0.000 119.371 119.070 0.502 0.000 2.539 312 H HA 0.000 4.573 4.556 0.028 0.000 0.296 312 H CA 0.000 nan 56.048 nan 0.000 1.023 312 H CB 0.000 nan 29.762 nan 0.000 1.292 312 H HN 0.000 nan 8.280 nan 0.000 0.496