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 2fzd_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 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 0.000 176.361 176.300 0.102 0.000 1.140 0 M CA 0.000 55.339 55.300 0.065 0.000 0.988 0 M CB 0.000 32.619 32.600 0.031 0.000 1.302 1 A N 2.393 125.238 122.820 0.042 0.000 2.540 1 A HA 0.434 4.777 4.320 0.038 0.000 0.239 1 A C 0.962 178.578 177.584 0.053 0.000 1.061 1 A CA 0.431 52.479 52.037 0.018 0.000 0.758 1 A CB -0.021 18.977 19.000 -0.003 0.000 0.991 1 A HN 1.338 nan 8.150 nan 0.000 0.502 2 S N 2.148 117.843 115.700 -0.007 0.000 2.527 2 S HA 0.108 4.601 4.470 0.038 0.000 0.222 2 S C 0.747 175.369 174.600 0.037 0.000 0.985 2 S CA 0.191 58.395 58.200 0.006 0.000 0.921 2 S CB 0.019 63.111 63.200 -0.181 0.000 0.772 2 S HN 0.721 nan 8.310 nan 0.000 0.529 3 R N -0.134 120.365 120.500 -0.001 0.000 2.795 3 R HA 0.654 5.017 4.340 0.038 0.000 0.275 3 R C -1.522 174.753 176.300 -0.043 0.000 0.981 3 R CA -0.713 55.368 56.100 -0.032 0.000 0.917 3 R CB 1.955 32.231 30.300 -0.041 0.000 1.202 3 R HN 0.270 nan 8.270 nan 0.000 0.469 4 I N 2.154 122.679 120.570 -0.074 0.000 2.474 4 I HA 0.261 4.454 4.170 0.038 0.000 0.294 4 I C -0.975 175.097 176.117 -0.075 0.000 1.005 4 I CA -1.269 59.988 61.300 -0.071 0.000 1.113 4 I CB 1.585 39.538 38.000 -0.079 0.000 1.289 4 I HN 0.418 nan 8.210 nan 0.000 0.436 5 L N 8.119 129.311 121.223 -0.051 0.000 2.319 5 L HA 0.398 4.760 4.340 0.038 0.000 0.280 5 L C -0.867 175.981 176.870 -0.037 0.000 1.099 5 L CA 0.305 55.123 54.840 -0.037 0.000 0.828 5 L CB 0.497 42.540 42.059 -0.027 0.000 1.150 5 L HN 0.489 nan 8.230 nan 0.000 0.442 6 L N 4.120 125.329 121.223 -0.024 0.000 2.416 6 L HA 0.345 4.708 4.340 0.038 0.000 0.262 6 L C 1.095 177.963 176.870 -0.003 0.000 1.093 6 L CA -0.683 54.150 54.840 -0.011 0.000 0.801 6 L CB 0.656 42.727 42.059 0.021 0.000 1.191 6 L HN 0.750 nan 8.230 nan 0.000 0.459 7 N N 0.372 119.072 118.700 0.000 0.000 2.515 7 N HA -0.140 4.623 4.740 0.038 0.000 0.191 7 N C 0.571 176.093 175.510 0.020 0.000 1.182 7 N CA 0.276 53.330 53.050 0.007 0.000 0.879 7 N CB -0.526 37.963 38.487 0.005 0.000 0.984 7 N HN 0.638 nan 8.380 nan 0.000 0.453 8 N N -0.624 118.084 118.700 0.014 0.000 2.280 8 N HA 0.126 4.889 4.740 0.038 0.000 0.192 8 N C 1.090 176.595 175.510 -0.009 0.000 1.109 8 N CA 0.510 53.556 53.050 -0.007 0.000 0.855 8 N CB -0.163 38.299 38.487 -0.041 0.000 0.974 8 N HN 0.277 nan 8.380 nan 0.000 0.482 9 G N -0.942 107.859 108.800 0.002 0.000 2.176 9 G HA2 -0.180 3.803 3.960 0.038 0.000 0.253 9 G HA3 -0.180 3.803 3.960 0.038 0.000 0.253 9 G C 0.210 175.115 174.900 0.008 0.000 0.979 9 G CA 0.229 45.329 45.100 -0.000 0.000 0.641 9 G HN 0.825 nan 8.290 nan 0.000 0.530 10 A N -0.164 122.672 122.820 0.027 0.000 2.264 10 A HA 0.783 5.126 4.320 0.038 0.000 0.304 10 A C 0.278 177.900 177.584 0.063 0.000 1.100 10 A CA -0.218 51.856 52.037 0.063 0.000 0.839 10 A CB 0.759 19.828 19.000 0.116 0.000 1.121 10 A HN 0.315 nan 8.150 nan 0.000 0.496 11 K N 0.579 121.020 120.400 0.068 0.000 2.182 11 K HA 0.506 4.849 4.320 0.038 0.000 0.262 11 K C -0.975 175.576 176.600 -0.082 0.000 0.957 11 K CA -0.123 56.163 56.287 -0.002 0.000 0.842 11 K CB 1.893 34.393 32.500 -0.000 0.000 1.099 11 K HN 0.751 nan 8.250 nan 0.000 0.438 12 M N 4.333 123.754 119.600 -0.298 0.000 2.243 12 M HA 0.346 4.849 4.480 0.038 0.000 0.324 12 M C -2.573 173.459 176.300 -0.447 0.000 1.031 12 M CA -2.101 52.710 55.300 -0.814 0.000 0.949 12 M CB 1.787 33.842 32.600 -0.909 0.000 1.615 12 M HN 0.198 nan 8.290 nan 0.000 0.430 13 P HA 0.028 nan 4.420 nan 0.000 0.267 13 P C 0.536 177.881 177.300 0.074 0.000 1.205 13 P CA 0.085 63.173 63.100 -0.021 0.000 0.765 13 P CB 0.145 31.931 31.700 0.145 0.000 0.828 14 I N 0.616 121.244 120.570 0.097 0.000 2.928 14 I HA 0.056 4.249 4.170 0.038 0.000 0.266 14 I C 0.109 176.300 176.117 0.123 0.000 1.234 14 I CA 1.184 62.535 61.300 0.084 0.000 1.483 14 I CB -0.023 37.997 38.000 0.033 0.000 1.097 14 I HN 0.124 nan 8.210 nan 0.000 0.455 15 L N 2.553 123.895 121.223 0.199 0.000 2.333 15 L HA 0.735 5.098 4.340 0.038 0.000 0.280 15 L C 0.082 177.079 176.870 0.210 0.000 1.004 15 L CA -0.002 54.932 54.840 0.156 0.000 0.820 15 L CB 1.216 43.359 42.059 0.141 0.000 1.247 15 L HN 0.254 nan 8.230 nan 0.000 0.416 16 G N 3.136 111.951 108.800 0.025 0.000 2.658 16 G HA2 0.544 4.527 3.960 0.038 0.000 0.292 16 G HA3 0.544 4.527 3.960 0.038 0.000 0.292 16 G C -1.867 173.122 174.900 0.147 0.000 1.320 16 G CA -0.575 44.415 45.100 -0.184 0.000 0.933 16 G HN 0.389 nan 8.290 nan 0.000 0.476 17 L N 1.404 122.694 121.223 0.112 0.000 2.264 17 L HA 0.704 5.067 4.340 0.038 0.000 0.289 17 L C 0.822 177.701 176.870 0.016 0.000 1.044 17 L CA -0.260 54.582 54.840 0.003 0.000 0.807 17 L CB 0.860 42.770 42.059 -0.250 0.000 1.192 17 L HN 0.646 nan 8.230 nan 0.000 0.425 18 G N 1.995 110.828 108.800 0.055 0.000 2.503 18 G HA2 0.413 4.396 3.960 0.038 0.000 0.257 18 G HA3 0.413 4.396 3.960 0.038 0.000 0.257 18 G C 0.437 175.377 174.900 0.066 0.000 1.214 18 G CA 0.310 45.467 45.100 0.094 0.000 0.839 18 G HN 0.814 nan 8.290 nan 0.000 0.559 19 T N -2.740 111.879 114.554 0.109 0.000 3.087 19 T HA 0.056 4.428 4.350 0.038 0.000 0.283 19 T C 0.101 174.771 174.700 -0.050 0.000 0.956 19 T CA -0.517 61.630 62.100 0.077 0.000 0.894 19 T CB -0.084 68.888 68.868 0.173 0.000 1.160 19 T HN 0.443 nan 8.240 nan 0.000 0.532 20 W N 3.935 124.915 121.300 -0.534 0.000 2.308 20 W HA 0.442 5.127 4.660 0.042 0.000 0.324 20 W C 0.535 176.812 176.519 -0.404 0.000 1.387 20 W CA -0.423 56.347 57.345 -0.958 0.000 1.250 20 W CB 0.048 28.917 29.460 -0.984 0.000 1.257 20 W HN 0.439 nan 8.180 nan 0.000 0.554 21 K N 2.094 122.191 120.400 -0.506 0.000 3.553 21 K HA -0.188 4.155 4.320 0.038 0.000 0.303 21 K C 0.285 176.734 176.600 -0.253 0.000 1.327 21 K CA 1.029 57.025 56.287 -0.484 0.000 0.983 21 K CB -1.868 30.166 32.500 -0.776 0.000 1.275 21 K HN 0.359 nan 8.250 nan 0.000 0.453 22 S N 2.478 118.084 115.700 -0.157 0.000 2.465 22 S HA 0.204 4.697 4.470 0.038 0.000 0.280 22 S C -2.174 172.395 174.600 -0.051 0.000 1.232 22 S CA -0.837 57.308 58.200 -0.091 0.000 1.066 22 S CB 0.582 63.753 63.200 -0.049 0.000 0.929 22 S HN -0.004 nan 8.310 nan 0.000 0.494 23 P HA 0.096 nan 4.420 nan 0.000 0.268 23 P C -1.752 175.543 177.300 -0.008 0.000 1.205 23 P CA -1.255 61.826 63.100 -0.031 0.000 0.771 23 P CB 0.131 31.808 31.700 -0.039 0.000 0.858 24 P HA -0.129 nan 4.420 nan 0.000 0.218 24 P C 1.319 178.624 177.300 0.008 0.000 1.149 24 P CA 1.673 64.784 63.100 0.018 0.000 0.817 24 P CB -0.336 31.381 31.700 0.029 0.000 0.785 25 G N -0.657 108.143 108.800 0.001 0.000 2.920 25 G HA2 -0.123 3.860 3.960 0.038 0.000 0.208 25 G HA3 -0.123 3.860 3.960 0.038 0.000 0.208 25 G C 1.361 176.255 174.900 -0.009 0.000 1.159 25 G CA 0.183 45.281 45.100 -0.003 0.000 0.784 25 G HN 0.333 nan 8.290 nan 0.000 0.535 26 Q N -1.036 118.755 119.800 -0.014 0.000 2.280 26 Q HA 0.222 4.585 4.340 0.038 0.000 0.244 26 Q C 2.137 178.124 176.000 -0.022 0.000 0.847 26 Q CA -0.132 55.659 55.803 -0.021 0.000 0.945 26 Q CB 0.729 29.449 28.738 -0.030 0.000 1.115 26 Q HN 0.265 nan 8.270 nan 0.000 0.513 27 V N 0.620 120.526 119.914 -0.015 0.000 2.719 27 V HA -0.164 3.979 4.120 0.038 0.000 0.252 27 V C 1.787 177.872 176.094 -0.015 0.000 1.065 27 V CA 1.964 64.255 62.300 -0.014 0.000 1.086 27 V CB -0.058 31.768 31.823 0.005 0.000 0.700 27 V HN 0.371 nan 8.190 nan 0.000 0.467 28 T N 0.111 114.660 114.554 -0.009 0.000 2.708 28 T HA -0.197 4.176 4.350 0.038 0.000 0.266 28 T C 1.787 176.475 174.700 -0.020 0.000 1.037 28 T CA 1.912 64.006 62.100 -0.010 0.000 1.146 28 T CB -0.192 68.673 68.868 -0.005 0.000 0.865 28 T HN 0.565 nan 8.240 nan 0.000 0.435 29 E N 1.484 121.671 120.200 -0.021 0.000 2.110 29 E HA -0.017 4.356 4.350 0.038 0.000 0.193 29 E C 2.191 178.766 176.600 -0.040 0.000 0.988 29 E CA 1.300 57.685 56.400 -0.026 0.000 0.804 29 E CB -0.581 29.106 29.700 -0.022 0.000 0.745 29 E HN 0.422 nan 8.360 nan 0.000 0.458 30 A N 0.027 122.818 122.820 -0.048 0.000 1.883 30 A HA -0.162 4.181 4.320 0.038 0.000 0.217 30 A C 2.504 180.025 177.584 -0.105 0.000 1.186 30 A CA 1.806 53.797 52.037 -0.075 0.000 0.624 30 A CB -0.819 18.136 19.000 -0.075 0.000 0.822 30 A HN 0.207 nan 8.150 nan 0.000 0.444 31 V N 0.004 119.870 119.914 -0.080 0.000 2.427 31 V HA -0.240 3.903 4.120 0.038 0.000 0.248 31 V C 2.429 178.479 176.094 -0.072 0.000 1.051 31 V CA 2.222 64.471 62.300 -0.085 0.000 1.048 31 V CB -0.654 31.143 31.823 -0.042 0.000 0.666 31 V HN 0.532 nan 8.190 nan 0.000 0.456 32 K N -0.168 120.202 120.400 -0.050 0.000 2.009 32 K HA -0.155 4.188 4.320 0.038 0.000 0.210 32 K C 2.103 178.676 176.600 -0.044 0.000 1.049 32 K CA 1.593 57.858 56.287 -0.037 0.000 0.929 32 K CB -0.488 31.996 32.500 -0.026 0.000 0.714 32 K HN 0.316 nan 8.250 nan 0.000 0.440 33 V N 1.434 121.316 119.914 -0.053 0.000 2.343 33 V HA -0.279 3.864 4.120 0.038 0.000 0.247 33 V C 2.378 178.433 176.094 -0.066 0.000 1.051 33 V CA 2.050 64.321 62.300 -0.048 0.000 1.036 33 V CB -0.737 31.060 31.823 -0.043 0.000 0.654 33 V HN 0.387 nan 8.190 nan 0.000 0.451 34 A N -0.070 122.660 122.820 -0.149 0.000 1.883 34 A HA -0.211 4.132 4.320 0.038 0.000 0.217 34 A C 2.188 179.743 177.584 -0.048 0.000 1.186 34 A CA 2.128 54.016 52.037 -0.249 0.000 0.624 34 A CB -0.584 18.046 19.000 -0.618 0.000 0.822 34 A HN 0.508 nan 8.150 nan 0.000 0.444 35 I N -0.159 120.382 120.570 -0.048 0.000 2.226 35 I HA -0.238 3.954 4.170 0.038 0.000 0.245 35 I C 1.799 177.899 176.117 -0.027 0.000 1.100 35 I CA 1.457 62.749 61.300 -0.014 0.000 1.374 35 I CB -0.457 37.538 38.000 -0.008 0.000 1.057 35 I HN 0.253 nan 8.210 nan 0.000 0.413 36 D N 0.377 120.761 120.400 -0.026 0.000 2.149 36 D HA -0.139 4.524 4.640 0.038 0.000 0.198 36 D C 2.065 178.346 176.300 -0.031 0.000 0.990 36 D CA 1.594 55.581 54.000 -0.021 0.000 0.839 36 D CB -0.162 40.630 40.800 -0.013 0.000 0.948 36 D HN 0.374 nan 8.370 nan 0.000 0.460 37 V N -3.725 116.166 119.914 -0.038 0.000 3.649 37 V HA 0.541 4.684 4.120 0.038 0.000 0.275 37 V C 1.344 177.276 176.094 -0.270 0.000 1.281 37 V CA 0.850 63.115 62.300 -0.058 0.000 1.143 37 V CB 0.362 32.206 31.823 0.034 0.000 0.892 37 V HN 0.233 nan 8.190 nan 0.000 0.441 38 G N -1.254 107.339 108.800 -0.344 0.000 2.260 38 G HA2 -0.188 3.795 3.960 0.038 0.000 0.179 38 G HA3 -0.188 3.795 3.960 0.038 0.000 0.179 38 G C -0.255 174.234 174.900 -0.685 0.000 1.002 38 G CA -0.139 44.641 45.100 -0.534 0.000 0.677 38 G HN 0.485 nan 8.290 nan 0.000 0.486 39 Y N 1.042 120.896 120.300 -0.744 0.000 2.497 39 Y HA 0.543 5.116 4.550 0.038 0.000 0.334 39 Y C 1.711 177.574 175.900 -0.061 0.000 1.199 39 Y CA 0.118 58.033 58.100 -0.309 0.000 1.425 39 Y CB 0.662 39.030 38.460 -0.153 0.000 1.291 39 Y HN -0.015 nan 8.280 nan 0.000 0.562 40 R N 0.808 121.457 120.500 0.247 0.000 2.531 40 R HA 0.070 4.432 4.340 0.038 0.000 0.316 40 R C -0.667 175.835 176.300 0.337 0.000 0.955 40 R CA -0.050 56.187 56.100 0.228 0.000 1.120 40 R CB 0.086 30.496 30.300 0.184 0.000 1.361 40 R HN 0.786 nan 8.270 nan 0.000 0.534 41 H N 0.562 119.788 119.070 0.261 0.000 2.609 41 H HA 0.421 5.000 4.556 0.038 0.000 0.344 41 H C -0.965 174.517 175.328 0.256 0.000 1.040 41 H CA -0.656 55.562 56.048 0.283 0.000 1.216 41 H CB 1.221 31.127 29.762 0.239 0.000 1.529 41 H HN -0.197 nan 8.280 nan 0.000 0.519 42 I N 4.323 125.148 120.570 0.425 0.000 2.465 42 I HA 0.114 4.307 4.170 0.038 0.000 0.291 42 I C -0.392 175.899 176.117 0.291 0.000 1.014 42 I CA -0.593 60.840 61.300 0.222 0.000 1.093 42 I CB 1.468 39.551 38.000 0.138 0.000 1.267 42 I HN 0.734 nan 8.210 nan 0.000 0.431 43 D N 5.104 125.619 120.400 0.192 0.000 2.280 43 D HA 0.535 5.198 4.640 0.038 0.000 0.236 43 D C -0.875 175.563 176.300 0.230 0.000 1.082 43 D CA 0.112 54.252 54.000 0.232 0.000 0.834 43 D CB 0.982 41.904 40.800 0.204 0.000 1.100 43 D HN 0.515 nan 8.370 nan 0.000 0.486 44 C N 2.819 122.227 119.300 0.181 0.000 2.913 44 C HA 1.044 5.527 4.460 0.038 0.000 0.322 44 C C -0.410 174.531 174.990 -0.080 0.000 1.292 44 C CA -0.579 58.529 59.018 0.150 0.000 1.649 44 C CB 1.015 28.816 27.740 0.101 0.000 2.139 44 C HN 0.803 nan 8.230 nan 0.000 0.475 45 A N -0.734 121.920 122.820 -0.277 0.000 2.594 45 A HA 0.581 4.924 4.320 0.038 0.000 0.296 45 A C -0.071 177.353 177.584 -0.268 0.000 1.061 45 A CA -0.259 51.486 52.037 -0.486 0.000 0.689 45 A CB 0.222 18.541 19.000 -1.134 0.000 1.280 45 A HN 1.066 nan 8.150 nan 0.000 0.406 46 H N 1.394 120.358 119.070 -0.177 0.000 2.387 46 H HA -0.118 4.461 4.556 0.038 0.000 0.299 46 H C 1.625 176.796 175.328 -0.260 0.000 1.099 46 H CA 3.110 59.082 56.048 -0.126 0.000 1.315 46 H CB 0.313 30.034 29.762 -0.068 0.000 1.380 46 H HN 0.467 nan 8.280 nan 0.000 0.513 47 V N 0.175 119.753 119.914 -0.560 0.000 2.913 47 V HA -0.209 3.933 4.120 0.038 0.000 0.260 47 V C 1.291 177.258 176.094 -0.212 0.000 1.098 47 V CA 1.326 63.072 62.300 -0.923 0.000 1.121 47 V CB -0.779 30.152 31.823 -1.487 0.000 0.714 47 V HN 0.508 nan 8.190 nan 0.000 0.487 48 Y N 0.359 120.611 120.300 -0.079 0.000 2.509 48 Y HA 0.037 4.611 4.550 0.040 0.000 0.293 48 Y C 1.851 177.795 175.900 0.074 0.000 1.133 48 Y CA 0.046 58.206 58.100 0.099 0.000 1.283 48 Y CB -0.904 37.660 38.460 0.173 0.000 1.001 48 Y HN 0.472 nan 8.280 nan 0.000 0.555 49 Q N 0.012 119.888 119.800 0.127 0.000 2.489 49 Q HA -0.251 4.112 4.340 0.038 0.000 0.259 49 Q C -0.121 175.942 176.000 0.104 0.000 0.934 49 Q CA 0.788 56.648 55.803 0.094 0.000 1.131 49 Q CB -2.028 26.793 28.738 0.139 0.000 1.472 49 Q HN 0.692 nan 8.270 nan 0.000 0.560 50 N N -1.859 116.916 118.700 0.126 0.000 2.232 50 N HA 0.089 4.852 4.740 0.038 0.000 0.240 50 N C 0.517 176.087 175.510 0.100 0.000 1.307 50 N CA -0.063 53.052 53.050 0.108 0.000 0.859 50 N CB 0.315 38.871 38.487 0.115 0.000 1.260 50 N HN 0.200 nan 8.380 nan 0.000 0.501 51 E N 0.430 120.689 120.200 0.099 0.000 2.150 51 E HA -0.154 4.219 4.350 0.038 0.000 0.193 51 E C 0.974 177.611 176.600 0.062 0.000 0.985 51 E CA 0.786 57.237 56.400 0.085 0.000 0.814 51 E CB -0.038 29.717 29.700 0.092 0.000 0.752 51 E HN 0.341 nan 8.360 nan 0.000 0.466 52 N N 1.314 120.051 118.700 0.062 0.000 2.069 52 N HA -0.196 4.567 4.740 0.038 0.000 0.191 52 N C 1.466 176.996 175.510 0.033 0.000 1.031 52 N CA 1.504 54.581 53.050 0.044 0.000 0.852 52 N CB 0.071 38.585 38.487 0.046 0.000 1.018 52 N HN 0.064 nan 8.380 nan 0.000 0.423 53 E N -0.675 119.547 120.200 0.037 0.000 2.107 53 E HA -0.025 4.348 4.350 0.038 0.000 0.191 53 E C 2.074 178.688 176.600 0.023 0.000 0.982 53 E CA 0.570 56.986 56.400 0.027 0.000 0.809 53 E CB -0.180 29.537 29.700 0.028 0.000 0.756 53 E HN 0.108 nan 8.360 nan 0.000 0.459 54 V N 0.692 120.627 119.914 0.034 0.000 2.287 54 V HA -0.246 3.897 4.120 0.038 0.000 0.248 54 V C 2.277 178.379 176.094 0.015 0.000 1.053 54 V CA 2.114 64.431 62.300 0.029 0.000 1.027 54 V CB -1.132 30.721 31.823 0.051 0.000 0.646 54 V HN 0.459 nan 8.190 nan 0.000 0.447 55 G N -0.449 108.359 108.800 0.014 0.000 2.422 55 G HA2 -0.198 3.785 3.960 0.038 0.000 0.218 55 G HA3 -0.198 3.785 3.960 0.038 0.000 0.218 55 G C 1.665 176.561 174.900 -0.005 0.000 1.146 55 G CA 1.134 46.233 45.100 -0.002 0.000 0.769 55 G HN 0.384 nan 8.290 nan 0.000 0.547 56 V N 1.515 121.429 119.914 0.001 0.000 2.332 56 V HA -0.185 3.957 4.120 0.038 0.000 0.248 56 V C 3.316 179.407 176.094 -0.005 0.000 1.055 56 V CA 2.123 64.422 62.300 -0.002 0.000 1.038 56 V CB -0.864 30.960 31.823 0.002 0.000 0.651 56 V HN 0.487 nan 8.190 nan 0.000 0.450 57 A N -0.155 122.662 122.820 -0.005 0.000 1.877 57 A HA -0.164 4.179 4.320 0.038 0.000 0.216 57 A C 2.178 179.755 177.584 -0.011 0.000 1.186 57 A CA 1.919 53.950 52.037 -0.009 0.000 0.620 57 A CB -0.538 18.455 19.000 -0.012 0.000 0.822 57 A HN 0.498 nan 8.150 nan 0.000 0.443 58 I N -0.756 119.807 120.570 -0.011 0.000 2.163 58 I HA -0.298 3.895 4.170 0.038 0.000 0.243 58 I C 2.787 178.893 176.117 -0.019 0.000 1.085 58 I CA 1.897 63.188 61.300 -0.015 0.000 1.347 58 I CB -0.290 37.696 38.000 -0.023 0.000 1.044 58 I HN 0.398 nan 8.210 nan 0.000 0.408 59 Q N 1.240 121.028 119.800 -0.020 0.000 2.119 59 Q HA -0.211 4.152 4.340 0.038 0.000 0.201 59 Q C 1.916 177.908 176.000 -0.013 0.000 0.972 59 Q CA 1.716 57.508 55.803 -0.019 0.000 0.847 59 Q CB -0.123 28.604 28.738 -0.018 0.000 0.903 59 Q HN 0.463 nan 8.270 nan 0.000 0.433 60 E N -0.505 119.688 120.200 -0.011 0.000 2.077 60 E HA -0.158 4.215 4.350 0.038 0.000 0.193 60 E C 1.839 178.434 176.600 -0.008 0.000 0.989 60 E CA 1.031 57.425 56.400 -0.008 0.000 0.800 60 E CB 0.072 29.767 29.700 -0.008 0.000 0.746 60 E HN 0.155 nan 8.360 nan 0.000 0.452 61 K N 0.482 120.877 120.400 -0.009 0.000 2.155 61 K HA -0.057 4.286 4.320 0.038 0.000 0.203 61 K C 2.163 178.760 176.600 -0.005 0.000 1.052 61 K CA 0.620 56.903 56.287 -0.007 0.000 0.948 61 K CB -0.149 32.347 32.500 -0.006 0.000 0.728 61 K HN 0.203 nan 8.250 nan 0.000 0.448 62 L N 0.362 121.580 121.223 -0.008 0.000 2.027 62 L HA -0.078 4.285 4.340 0.038 0.000 0.206 62 L C 2.806 179.672 176.870 -0.006 0.000 1.074 62 L CA 1.099 55.934 54.840 -0.007 0.000 0.745 62 L CB -0.380 41.671 42.059 -0.014 0.000 0.898 62 L HN 0.147 nan 8.230 nan 0.000 0.433 63 R N 0.525 121.020 120.500 -0.007 0.000 2.096 63 R HA -0.196 4.167 4.340 0.038 0.000 0.235 63 R C 1.903 178.201 176.300 -0.003 0.000 1.127 63 R CA 1.505 57.602 56.100 -0.005 0.000 0.968 63 R CB 0.018 30.314 30.300 -0.006 0.000 0.861 63 R HN 0.201 nan 8.270 nan 0.000 0.440 64 E N 0.538 120.736 120.200 -0.004 0.000 2.478 64 E HA -0.089 4.283 4.350 0.038 0.000 0.198 64 E C -0.101 176.498 176.600 -0.001 0.000 1.046 64 E CA 0.516 56.914 56.400 -0.003 0.000 0.870 64 E CB 0.203 29.901 29.700 -0.003 0.000 0.818 64 E HN 0.298 nan 8.360 nan 0.000 0.527 65 Q N -1.931 117.868 119.800 -0.001 0.000 2.506 65 Q HA -0.196 4.166 4.340 0.038 0.000 0.268 65 Q C 0.700 176.701 176.000 0.002 0.000 1.002 65 Q CA 0.462 56.266 55.803 0.001 0.000 1.052 65 Q CB -2.191 26.547 28.738 0.001 0.000 1.383 65 Q HN 0.188 nan 8.270 nan 0.000 0.537 66 V N -0.847 119.067 119.914 0.001 0.000 2.649 66 V HA -0.011 4.132 4.120 0.038 0.000 0.248 66 V C 1.015 177.112 176.094 0.004 0.000 1.054 66 V CA 1.532 63.833 62.300 0.001 0.000 1.073 66 V CB 0.646 32.468 31.823 -0.002 0.000 0.699 66 V HN 0.400 nan 8.190 nan 0.000 0.463 67 V N -3.027 116.891 119.914 0.006 0.000 3.147 67 V HA 0.599 4.742 4.120 0.038 0.000 0.306 67 V C -1.076 175.026 176.094 0.013 0.000 1.209 67 V CA -1.370 60.937 62.300 0.012 0.000 1.023 67 V CB 2.195 34.029 31.823 0.017 0.000 1.059 67 V HN 0.149 nan 8.190 nan 0.000 0.435 68 K N 0.789 121.201 120.400 0.020 0.000 2.118 68 K HA 0.561 4.904 4.320 0.038 0.000 0.254 68 K C 0.642 177.259 176.600 0.028 0.000 0.961 68 K CA -0.905 55.395 56.287 0.022 0.000 0.876 68 K CB 1.944 34.459 32.500 0.026 0.000 1.077 68 K HN 0.749 nan 8.250 nan 0.000 0.440 69 R N 1.914 122.430 120.500 0.026 0.000 2.091 69 R HA -0.202 4.160 4.340 0.038 0.000 0.238 69 R C 1.652 177.994 176.300 0.070 0.000 1.136 69 R CA 1.985 58.099 56.100 0.022 0.000 0.959 69 R CB -0.202 30.108 30.300 0.017 0.000 0.856 69 R HN 0.794 nan 8.270 nan 0.000 0.437 70 E N 0.021 120.277 120.200 0.093 0.000 2.265 70 E HA -0.188 4.185 4.350 0.038 0.000 0.196 70 E C 1.015 177.674 176.600 0.099 0.000 0.996 70 E CA 1.350 57.816 56.400 0.109 0.000 0.832 70 E CB 0.072 29.814 29.700 0.070 0.000 0.756 70 E HN 0.574 nan 8.360 nan 0.000 0.491 71 E N -0.256 119.993 120.200 0.081 0.000 2.442 71 E HA 0.071 4.444 4.350 0.038 0.000 0.195 71 E C 0.088 176.758 176.600 0.117 0.000 1.030 71 E CA -0.104 56.348 56.400 0.088 0.000 0.869 71 E CB 0.374 30.111 29.700 0.062 0.000 0.857 71 E HN 0.250 nan 8.360 nan 0.000 0.505 72 L N 0.714 121.999 121.223 0.103 0.000 2.379 72 L HA 0.335 4.697 4.340 0.038 0.000 0.269 72 L C -0.562 176.401 176.870 0.156 0.000 1.084 72 L CA -0.662 54.251 54.840 0.121 0.000 0.802 72 L CB 0.800 42.889 42.059 0.050 0.000 1.175 72 L HN -0.024 nan 8.230 nan 0.000 0.448 73 F N 4.010 123.996 119.950 0.061 0.000 2.532 73 F HA 0.462 5.012 4.527 0.038 0.000 0.365 73 F C -0.621 175.207 175.800 0.047 0.000 1.112 73 F CA -0.656 57.359 58.000 0.025 0.000 1.082 73 F CB 0.650 39.629 39.000 -0.035 0.000 1.319 73 F HN 0.079 nan 8.300 nan 0.000 0.457 74 I N 6.612 127.110 120.570 -0.120 0.000 2.336 74 I HA 0.395 4.588 4.170 0.038 0.000 0.292 74 I C -0.435 175.646 176.117 -0.060 0.000 0.991 74 I CA -0.921 60.369 61.300 -0.017 0.000 1.227 74 I CB 1.230 39.181 38.000 -0.082 0.000 1.366 74 I HN 0.117 nan 8.210 nan 0.000 0.466 75 V N 5.337 125.318 119.914 0.112 0.000 2.459 75 V HA 0.626 4.769 4.120 0.038 0.000 0.295 75 V C 0.187 176.346 176.094 0.110 0.000 1.029 75 V CA -0.304 62.072 62.300 0.127 0.000 0.874 75 V CB 1.812 33.786 31.823 0.252 0.000 0.985 75 V HN 0.910 nan 8.190 nan 0.000 0.438 76 S N 3.778 119.556 115.700 0.129 0.000 2.806 76 S HA 0.787 5.280 4.470 0.038 0.000 0.306 76 S C -1.450 173.185 174.600 0.059 0.000 1.167 76 S CA -0.820 57.453 58.200 0.121 0.000 0.847 76 S CB 2.043 65.342 63.200 0.166 0.000 1.216 76 S HN 0.722 nan 8.310 nan 0.000 0.532 77 K N 1.112 121.472 120.400 -0.067 0.000 2.501 77 K HA 0.426 4.769 4.320 0.038 0.000 0.252 77 K C -1.720 174.744 176.600 -0.227 0.000 0.934 77 K CA -0.757 55.329 56.287 -0.335 0.000 0.797 77 K CB 1.937 34.141 32.500 -0.493 0.000 1.270 77 K HN 0.438 nan 8.250 nan 0.000 0.431 78 L N 3.628 124.560 121.223 -0.485 0.000 2.369 78 L HA 0.207 4.570 4.340 0.038 0.000 0.279 78 L C -0.206 176.787 176.870 0.205 0.000 1.108 78 L CA 0.006 54.756 54.840 -0.150 0.000 0.852 78 L CB 0.181 42.059 42.059 -0.301 0.000 1.169 78 L HN 0.650 nan 8.230 nan 0.000 0.452 79 W N 5.844 127.257 121.300 0.188 0.000 2.126 79 W HA 0.079 4.769 4.660 0.049 0.000 0.346 79 W C 0.793 177.393 176.519 0.135 0.000 1.279 79 W CA -0.858 56.579 57.345 0.155 0.000 1.259 79 W CB 1.246 30.753 29.460 0.078 0.000 1.133 79 W HN 0.661 nan 8.180 nan 0.000 0.592 80 C N 1.399 119.690 119.300 -1.681 0.000 2.419 80 C HA -0.201 4.282 4.460 0.038 0.000 0.281 80 C C 2.525 176.959 174.990 -0.926 0.000 1.336 80 C CA 1.866 59.950 59.018 -1.557 0.000 1.770 80 C CB -1.771 24.401 27.740 -2.614 0.000 1.929 80 C HN 0.743 nan 8.230 nan 0.000 0.509 81 T N -3.266 110.920 114.554 -0.612 0.000 3.194 81 T HA 0.004 4.377 4.350 0.038 0.000 0.251 81 T C 0.502 174.956 174.700 -0.410 0.000 1.132 81 T CA 0.721 62.614 62.100 -0.344 0.000 1.028 81 T CB -0.547 68.209 68.868 -0.186 0.000 0.976 81 T HN 0.628 nan 8.240 nan 0.000 0.535 82 Y N -0.439 119.899 120.300 0.064 0.000 2.706 82 Y HA 0.421 4.993 4.550 0.036 0.000 0.255 82 Y C 1.714 177.720 175.900 0.178 0.000 1.163 82 Y CA -1.402 56.775 58.100 0.129 0.000 1.174 82 Y CB -0.376 38.166 38.460 0.138 0.000 1.200 82 Y HN 0.408 nan 8.280 nan 0.000 0.544 83 H N -0.282 118.824 119.070 0.061 0.000 2.491 83 H HA -0.034 4.536 4.556 0.024 0.000 0.290 83 H C 0.261 175.631 175.328 0.071 0.000 1.050 83 H CA 0.238 56.316 56.048 0.051 0.000 1.309 83 H CB 0.444 30.208 29.762 0.005 0.000 1.392 83 H HN 0.282 nan 8.280 nan 0.000 0.554 84 E N 1.823 122.136 120.200 0.189 0.000 2.452 84 E HA -0.084 4.288 4.350 0.038 0.000 0.261 84 E C 1.382 178.049 176.600 0.112 0.000 0.987 84 E CA -0.022 56.455 56.400 0.128 0.000 0.926 84 E CB 0.628 30.390 29.700 0.103 0.000 0.934 84 E HN 0.402 nan 8.360 nan 0.000 0.452 85 K N 2.292 122.741 120.400 0.082 0.000 2.103 85 K HA -0.139 4.204 4.320 0.038 0.000 0.207 85 K C 1.609 178.245 176.600 0.059 0.000 1.048 85 K CA 1.560 57.883 56.287 0.061 0.000 0.930 85 K CB -0.325 32.202 32.500 0.045 0.000 0.716 85 K HN 0.541 nan 8.250 nan 0.000 0.444 86 G N 1.314 110.152 108.800 0.063 0.000 2.679 86 G HA2 -0.019 3.963 3.960 0.038 0.000 0.212 86 G HA3 -0.019 3.963 3.960 0.038 0.000 0.212 86 G C 1.387 176.333 174.900 0.076 0.000 1.137 86 G CA 0.063 45.198 45.100 0.058 0.000 0.787 86 G HN 0.205 nan 8.290 nan 0.000 0.534 87 L N -0.173 121.117 121.223 0.111 0.000 2.556 87 L HA 0.154 4.517 4.340 0.038 0.000 0.226 87 L C 2.498 179.449 176.870 0.134 0.000 1.089 87 L CA -0.143 54.794 54.840 0.162 0.000 0.864 87 L CB 0.285 42.506 42.059 0.271 0.000 1.067 87 L HN 0.009 nan 8.230 nan 0.000 0.477 88 V N 0.619 120.595 119.914 0.104 0.000 2.307 88 V HA -0.298 3.845 4.120 0.038 0.000 0.245 88 V C 2.573 178.684 176.094 0.028 0.000 1.045 88 V CA 1.939 64.291 62.300 0.087 0.000 1.024 88 V CB -0.386 31.480 31.823 0.071 0.000 0.651 88 V HN 0.420 nan 8.190 nan 0.000 0.449 89 K N 0.149 120.550 120.400 0.001 0.000 2.026 89 K HA -0.155 4.188 4.320 0.038 0.000 0.208 89 K C 2.151 178.709 176.600 -0.070 0.000 1.048 89 K CA 1.691 57.952 56.287 -0.043 0.000 0.929 89 K CB -0.620 31.859 32.500 -0.035 0.000 0.713 89 K HN 0.495 nan 8.250 nan 0.000 0.439 90 G N 0.246 109.018 108.800 -0.047 0.000 2.422 90 G HA2 -0.237 3.746 3.960 0.038 0.000 0.218 90 G HA3 -0.237 3.746 3.960 0.038 0.000 0.218 90 G C 1.534 176.340 174.900 -0.156 0.000 1.146 90 G CA 0.878 45.936 45.100 -0.070 0.000 0.769 90 G HN 0.440 nan 8.290 nan 0.000 0.547 91 A N -0.044 122.648 122.820 -0.214 0.000 1.877 91 A HA -0.112 4.231 4.320 0.038 0.000 0.216 91 A C 2.589 180.008 177.584 -0.276 0.000 1.186 91 A CA 1.793 53.571 52.037 -0.433 0.000 0.620 91 A CB -1.231 17.435 19.000 -0.557 0.000 0.822 91 A HN 0.499 nan 8.150 nan 0.000 0.443 92 C N -0.563 118.616 119.300 -0.201 0.000 2.432 92 C HA -0.141 4.341 4.460 0.038 0.000 0.277 92 C C 2.797 177.602 174.990 -0.307 0.000 1.249 92 C CA 1.657 60.434 59.018 -0.402 0.000 1.725 92 C CB -1.453 25.979 27.740 -0.513 0.000 2.028 92 C HN 0.687 nan 8.230 nan 0.000 0.477 93 Q N 0.095 119.767 119.800 -0.212 0.000 2.124 93 Q HA -0.204 4.158 4.340 0.038 0.000 0.202 93 Q C 2.204 178.123 176.000 -0.136 0.000 0.977 93 Q CA 1.742 57.452 55.803 -0.156 0.000 0.850 93 Q CB -0.178 28.494 28.738 -0.109 0.000 0.901 93 Q HN 0.564 nan 8.270 nan 0.000 0.429 94 K N 0.422 120.730 120.400 -0.152 0.000 2.057 94 K HA -0.097 4.246 4.320 0.038 0.000 0.207 94 K C 1.917 178.461 176.600 -0.093 0.000 1.049 94 K CA 1.770 57.985 56.287 -0.120 0.000 0.931 94 K CB -0.570 31.824 32.500 -0.177 0.000 0.714 94 K HN 0.007 nan 8.250 nan 0.000 0.440 95 T N 1.285 115.759 114.554 -0.133 0.000 2.746 95 T HA -0.074 4.298 4.350 0.038 0.000 0.267 95 T C 1.672 176.321 174.700 -0.085 0.000 1.039 95 T CA 1.561 63.620 62.100 -0.068 0.000 1.142 95 T CB -0.209 68.622 68.868 -0.062 0.000 0.866 95 T HN 0.136 nan 8.240 nan 0.000 0.444 96 L N 0.614 121.754 121.223 -0.140 0.000 2.046 96 L HA -0.120 4.243 4.340 0.038 0.000 0.208 96 L C 2.861 179.679 176.870 -0.086 0.000 1.077 96 L CA 1.278 56.039 54.840 -0.132 0.000 0.747 96 L CB -0.603 41.365 42.059 -0.150 0.000 0.896 96 L HN 0.283 nan 8.230 nan 0.000 0.432 97 S N -0.382 115.277 115.700 -0.068 0.000 2.368 97 S HA -0.203 4.290 4.470 0.038 0.000 0.225 97 S C 1.636 176.223 174.600 -0.021 0.000 1.030 97 S CA 1.669 59.844 58.200 -0.041 0.000 0.999 97 S CB -0.192 62.990 63.200 -0.030 0.000 0.844 97 S HN 0.389 nan 8.310 nan 0.000 0.459 98 D N 1.139 121.535 120.400 -0.006 0.000 2.144 98 D HA 0.011 4.674 4.640 0.038 0.000 0.200 98 D C 1.753 178.056 176.300 0.004 0.000 0.978 98 D CA 0.844 54.855 54.000 0.019 0.000 0.833 98 D CB -0.328 40.508 40.800 0.059 0.000 0.961 98 D HN 0.396 nan 8.370 nan 0.000 0.470 99 L N -0.288 120.926 121.223 -0.016 0.000 2.552 99 L HA -0.010 4.352 4.340 0.038 0.000 0.227 99 L C 0.285 177.127 176.870 -0.047 0.000 1.146 99 L CA 0.108 54.931 54.840 -0.028 0.000 0.858 99 L CB -0.056 41.975 42.059 -0.047 0.000 0.969 99 L HN -0.076 nan 8.230 nan 0.000 0.451 100 K N 0.306 120.678 120.400 -0.047 0.000 3.167 100 K HA -0.137 4.206 4.320 0.038 0.000 0.272 100 K C -0.838 175.713 176.600 -0.081 0.000 1.137 100 K CA 0.683 56.939 56.287 -0.051 0.000 0.800 100 K CB -1.740 30.738 32.500 -0.037 0.000 1.253 100 K HN 0.214 nan 8.250 nan 0.000 0.497 101 L N -0.595 120.562 121.223 -0.109 0.000 2.333 101 L HA 0.415 4.778 4.340 0.038 0.000 0.269 101 L C 0.963 177.749 176.870 -0.140 0.000 1.010 101 L CA -0.981 53.757 54.840 -0.171 0.000 0.818 101 L CB 1.572 43.481 42.059 -0.250 0.000 1.306 101 L HN -0.022 nan 8.230 nan 0.000 0.430 102 D N -0.025 120.294 120.400 -0.134 0.000 2.346 102 D HA 0.059 4.722 4.640 0.038 0.000 0.206 102 D C -0.531 175.785 176.300 0.026 0.000 1.001 102 D CA 0.936 54.915 54.000 -0.034 0.000 0.871 102 D CB 0.514 41.342 40.800 0.047 0.000 0.943 102 D HN 0.437 nan 8.370 nan 0.000 0.518 103 Y N -1.465 118.764 120.300 -0.118 0.000 2.609 103 Y HA 0.550 5.122 4.550 0.037 0.000 0.336 103 Y C -1.569 174.231 175.900 -0.167 0.000 1.129 103 Y CA -1.397 56.614 58.100 -0.149 0.000 1.040 103 Y CB 0.744 39.120 38.460 -0.141 0.000 1.310 103 Y HN -0.359 nan 8.280 nan 0.000 0.460 104 L N 2.634 123.788 121.223 -0.114 0.000 2.334 104 L HA 0.371 4.734 4.340 0.038 0.000 0.275 104 L C 0.371 177.196 176.870 -0.074 0.000 1.036 104 L CA -0.660 54.071 54.840 -0.181 0.000 0.807 104 L CB 1.402 43.359 42.059 -0.170 0.000 1.231 104 L HN 0.832 nan 8.230 nan 0.000 0.438 105 D N 1.302 121.533 120.400 -0.280 0.000 2.183 105 D HA 0.012 4.674 4.640 0.038 0.000 0.203 105 D C -0.044 175.990 176.300 -0.443 0.000 0.969 105 D CA 1.400 55.092 54.000 -0.515 0.000 0.842 105 D CB 0.627 40.605 40.800 -1.371 0.000 0.957 105 D HN 0.085 nan 8.370 nan 0.000 0.484 106 L N -0.208 120.851 121.223 -0.273 0.000 2.526 106 L HA 0.327 4.689 4.340 0.038 0.000 0.263 106 L C -2.088 174.833 176.870 0.086 0.000 0.943 106 L CA -0.887 53.930 54.840 -0.038 0.000 0.859 106 L CB 2.162 44.289 42.059 0.113 0.000 1.313 106 L HN -0.231 nan 8.230 nan 0.000 0.406 107 Y N 5.009 125.264 120.300 -0.075 0.000 2.361 107 Y HA 0.747 5.318 4.550 0.036 0.000 0.337 107 Y C -1.500 174.369 175.900 -0.051 0.000 0.965 107 Y CA -1.023 57.031 58.100 -0.075 0.000 1.091 107 Y CB 1.547 39.946 38.460 -0.101 0.000 1.182 107 Y HN 0.580 nan 8.280 nan 0.000 0.450 108 L N 6.544 127.595 121.223 -0.286 0.000 2.334 108 L HA 0.533 4.896 4.340 0.038 0.000 0.273 108 L C -0.365 176.295 176.870 -0.350 0.000 1.013 108 L CA -1.095 53.603 54.840 -0.236 0.000 0.816 108 L CB 2.005 43.958 42.059 -0.177 0.000 1.278 108 L HN 0.529 nan 8.230 nan 0.000 0.431 109 I N 1.815 122.275 120.570 -0.184 0.000 2.505 109 I HA -0.065 4.128 4.170 0.038 0.000 0.287 109 I C 1.333 177.464 176.117 0.023 0.000 1.104 109 I CA 0.208 61.451 61.300 -0.095 0.000 1.387 109 I CB 0.403 38.415 38.000 0.019 0.000 1.404 109 I HN 0.723 nan 8.210 nan 0.000 0.528 110 H N 5.824 124.867 119.070 -0.046 0.000 2.321 110 H HA -0.076 4.502 4.556 0.037 0.000 0.300 110 H C -0.270 174.922 175.328 -0.226 0.000 1.087 110 H CA 1.247 57.264 56.048 -0.051 0.000 1.319 110 H CB 0.427 30.283 29.762 0.157 0.000 1.379 110 H HN 0.537 nan 8.280 nan 0.000 0.501 111 W N -1.432 119.933 121.300 0.110 0.000 3.033 111 W HA 0.261 4.940 4.660 0.032 0.000 0.336 111 W C -1.828 174.686 176.519 -0.008 0.000 1.173 111 W CA -2.094 55.231 57.345 -0.032 0.000 1.185 111 W CB 1.363 30.599 29.460 -0.374 0.000 1.425 111 W HN -0.140 nan 8.180 nan 0.000 0.536 112 P HA -0.036 nan 4.420 nan 0.000 0.237 112 P C 0.480 177.675 177.300 -0.175 0.000 1.178 112 P CA 0.889 63.764 63.100 -0.375 0.000 0.766 112 P CB -0.004 31.096 31.700 -0.999 0.000 0.876 113 T N -1.579 112.787 114.554 -0.312 0.000 2.739 113 T HA 0.536 4.908 4.350 0.038 0.000 0.298 113 T C 0.746 174.989 174.700 -0.761 0.000 0.929 113 T CA -0.745 60.928 62.100 -0.711 0.000 1.014 113 T CB 0.734 69.000 68.868 -1.004 0.000 0.914 113 T HN 0.002 nan 8.240 nan 0.000 0.509 114 G N 3.052 111.586 108.800 -0.444 0.000 2.403 114 G HA2 0.507 4.490 3.960 0.038 0.000 0.259 114 G HA3 0.507 4.490 3.960 0.038 0.000 0.259 114 G C -0.835 174.021 174.900 -0.074 0.000 1.244 114 G CA -0.489 44.220 45.100 -0.650 0.000 0.849 114 G HN 0.605 nan 8.290 nan 0.000 0.532 115 F N 0.245 119.979 119.950 -0.360 0.000 2.538 115 F HA 0.459 5.004 4.527 0.030 0.000 0.325 115 F C 0.711 176.423 175.800 -0.148 0.000 1.066 115 F CA -2.066 55.814 58.000 -0.200 0.000 0.946 115 F CB 1.920 40.778 39.000 -0.237 0.000 1.199 115 F HN 0.403 nan 8.300 nan 0.000 0.473 116 K N 4.658 125.125 120.400 0.111 0.000 2.511 116 K HA 0.049 4.392 4.320 0.038 0.000 0.280 116 K C -2.479 174.134 176.600 0.022 0.000 1.008 116 K CA -0.882 55.428 56.287 0.039 0.000 1.050 116 K CB 0.234 32.742 32.500 0.014 0.000 0.889 116 K HN 0.223 nan 8.250 nan 0.000 0.484 117 P HA 0.226 nan 4.420 nan 0.000 0.274 117 P C -0.191 177.105 177.300 -0.008 0.000 1.231 117 P CA -0.078 63.002 63.100 -0.034 0.000 0.790 117 P CB 1.198 32.891 31.700 -0.012 0.000 0.951 118 G N 1.039 109.830 108.800 -0.015 0.000 2.359 118 G HA2 -0.015 3.968 3.960 0.038 0.000 0.293 118 G HA3 -0.015 3.968 3.960 0.038 0.000 0.293 118 G C 0.181 175.100 174.900 0.032 0.000 1.300 118 G CA -0.606 44.505 45.100 0.018 0.000 0.888 118 G HN 0.301 nan 8.290 nan 0.000 0.541 119 K N -0.037 120.381 120.400 0.029 0.000 2.217 119 K HA 0.037 4.380 4.320 0.038 0.000 0.202 119 K C 0.621 177.181 176.600 -0.067 0.000 1.051 119 K CA 0.745 57.036 56.287 0.007 0.000 0.952 119 K CB 0.143 32.638 32.500 -0.008 0.000 0.736 119 K HN 0.514 nan 8.250 nan 0.000 0.453 120 E N 0.592 120.782 120.200 -0.016 0.000 2.316 120 E HA 0.029 4.402 4.350 0.038 0.000 0.275 120 E C 0.134 176.820 176.600 0.144 0.000 1.029 120 E CA -0.437 55.961 56.400 -0.005 0.000 0.871 120 E CB 0.473 30.208 29.700 0.057 0.000 1.022 120 E HN 0.003 nan 8.360 nan 0.000 0.418 121 F N 1.137 121.121 119.950 0.056 0.000 2.325 121 F HA 0.024 4.572 4.527 0.035 0.000 0.299 121 F C 0.777 176.545 175.800 -0.054 0.000 1.090 121 F CA 0.444 58.410 58.000 -0.056 0.000 1.392 121 F CB 0.021 38.656 39.000 -0.608 0.000 1.053 121 F HN 0.360 nan 8.300 nan 0.000 0.521 122 F N 1.482 121.706 119.950 0.457 0.000 2.523 122 F HA 0.339 4.891 4.527 0.041 0.000 0.322 122 F C -2.328 173.500 175.800 0.046 0.000 1.361 122 F CA -2.740 55.424 58.000 0.274 0.000 1.151 122 F CB -0.220 38.913 39.000 0.221 0.000 1.391 122 F HN -0.262 nan 8.300 nan 0.000 0.566 123 P HA 0.181 nan 4.420 nan 0.000 0.271 123 P C -0.590 176.663 177.300 -0.079 0.000 1.226 123 P CA 0.302 63.409 63.100 0.012 0.000 0.765 123 P CB 1.596 33.296 31.700 0.001 0.000 0.835 124 L N 2.682 123.882 121.223 -0.038 0.000 2.341 124 L HA 0.414 4.776 4.340 0.038 0.000 0.267 124 L C 0.777 177.618 176.870 -0.049 0.000 1.009 124 L CA -1.102 53.700 54.840 -0.062 0.000 0.819 124 L CB 1.692 43.727 42.059 -0.038 0.000 1.323 124 L HN 0.358 nan 8.230 nan 0.000 0.425 125 D N -0.516 119.849 120.400 -0.058 0.000 2.451 125 D HA -0.014 4.649 4.640 0.038 0.000 0.259 125 D C 0.737 177.017 176.300 -0.033 0.000 1.201 125 D CA -0.510 53.465 54.000 -0.043 0.000 1.028 125 D CB 0.571 41.341 40.800 -0.049 0.000 1.095 125 D HN 0.632 nan 8.370 nan 0.000 0.539 126 E N -0.535 119.649 120.200 -0.026 0.000 2.267 126 E HA -0.229 4.144 4.350 0.038 0.000 0.197 126 E C 1.126 177.713 176.600 -0.023 0.000 0.998 126 E CA 1.299 57.687 56.400 -0.021 0.000 0.830 126 E CB -0.035 29.655 29.700 -0.017 0.000 0.751 126 E HN 0.443 nan 8.360 nan 0.000 0.491 127 S N -1.453 114.230 115.700 -0.029 0.000 2.556 127 S HA 0.243 4.735 4.470 0.038 0.000 0.216 127 S C 1.299 175.877 174.600 -0.037 0.000 0.970 127 S CA 0.765 58.946 58.200 -0.031 0.000 0.912 127 S CB 0.451 63.631 63.200 -0.033 0.000 0.790 127 S HN 0.438 nan 8.310 nan 0.000 0.504 128 G N 1.147 109.922 108.800 -0.041 0.000 2.176 128 G HA2 -0.197 3.786 3.960 0.038 0.000 0.232 128 G HA3 -0.197 3.786 3.960 0.038 0.000 0.232 128 G C -0.206 174.654 174.900 -0.067 0.000 0.986 128 G CA -0.171 44.900 45.100 -0.048 0.000 0.643 128 G HN 0.535 nan 8.290 nan 0.000 0.522 129 N N 0.756 119.412 118.700 -0.074 0.000 2.524 129 N HA 0.460 5.223 4.740 0.038 0.000 0.283 129 N C 0.897 176.329 175.510 -0.130 0.000 1.142 129 N CA 0.325 53.319 53.050 -0.094 0.000 0.984 129 N CB 2.099 40.536 38.487 -0.083 0.000 1.155 129 N HN 0.795 nan 8.380 nan 0.000 0.467 130 V N -0.248 119.557 119.914 -0.180 0.000 2.788 130 V HA 0.087 4.230 4.120 0.038 0.000 0.307 130 V C 0.324 176.272 176.094 -0.244 0.000 1.069 130 V CA -0.439 61.663 62.300 -0.329 0.000 1.173 130 V CB 0.209 31.684 31.823 -0.580 0.000 0.925 130 V HN 0.249 nan 8.190 nan 0.000 0.492 131 V N 7.385 127.138 119.914 -0.268 0.000 2.368 131 V HA 0.344 4.486 4.120 0.038 0.000 0.266 131 V C -1.866 174.170 176.094 -0.098 0.000 1.045 131 V CA -1.366 60.845 62.300 -0.149 0.000 0.899 131 V CB 0.634 32.397 31.823 -0.100 0.000 1.006 131 V HN 0.897 nan 8.190 nan 0.000 0.470 132 P HA 0.248 nan 4.420 nan 0.000 0.274 132 P C -0.256 177.062 177.300 0.030 0.000 1.246 132 P CA -0.211 62.898 63.100 0.015 0.000 0.795 132 P CB 0.611 32.135 31.700 -0.293 0.000 1.006 133 S N -0.668 115.078 115.700 0.076 0.000 2.690 133 S HA 0.360 4.852 4.470 0.038 0.000 0.291 133 S C 0.346 174.964 174.600 0.030 0.000 1.138 133 S CA -0.491 57.731 58.200 0.037 0.000 1.013 133 S CB 0.720 63.941 63.200 0.035 0.000 1.053 133 S HN 0.456 nan 8.310 nan 0.000 0.539 134 D N -0.514 119.902 120.400 0.026 0.000 2.328 134 D HA 0.071 4.733 4.640 0.038 0.000 0.226 134 D C 0.535 176.866 176.300 0.052 0.000 1.066 134 D CA -0.073 53.943 54.000 0.026 0.000 0.861 134 D CB -0.492 40.317 40.800 0.016 0.000 0.912 134 D HN 0.459 nan 8.370 nan 0.000 0.521 135 T N 0.517 115.118 114.554 0.078 0.000 2.901 135 T HA 0.054 4.427 4.350 0.038 0.000 0.301 135 T C -0.086 174.684 174.700 0.117 0.000 1.012 135 T CA -0.644 61.518 62.100 0.103 0.000 1.135 135 T CB 0.326 69.280 68.868 0.142 0.000 0.936 135 T HN 0.045 nan 8.240 nan 0.000 0.539 136 N N 4.251 123.011 118.700 0.100 0.000 2.430 136 N HA 0.069 4.832 4.740 0.038 0.000 0.265 136 N C 1.075 176.656 175.510 0.119 0.000 1.100 136 N CA -0.413 52.694 53.050 0.094 0.000 0.961 136 N CB 0.645 39.178 38.487 0.075 0.000 1.075 136 N HN 0.602 nan 8.380 nan 0.000 0.478 137 I N 4.703 125.347 120.570 0.124 0.000 2.423 137 I HA -0.209 3.984 4.170 0.038 0.000 0.254 137 I C 1.889 178.116 176.117 0.183 0.000 1.151 137 I CA 1.081 62.469 61.300 0.146 0.000 1.421 137 I CB 0.037 38.112 38.000 0.126 0.000 1.079 137 I HN 0.646 nan 8.210 nan 0.000 0.431 138 L N -0.450 120.864 121.223 0.153 0.000 2.131 138 L HA -0.203 4.160 4.340 0.038 0.000 0.210 138 L C 1.976 178.959 176.870 0.190 0.000 1.092 138 L CA 1.177 56.125 54.840 0.180 0.000 0.759 138 L CB -0.837 41.293 42.059 0.118 0.000 0.903 138 L HN 0.233 nan 8.230 nan 0.000 0.435 139 D N -0.617 119.864 120.400 0.135 0.000 2.149 139 D HA -0.110 4.553 4.640 0.038 0.000 0.201 139 D C 2.184 178.543 176.300 0.099 0.000 0.972 139 D CA 1.384 55.447 54.000 0.105 0.000 0.835 139 D CB -0.078 40.770 40.800 0.082 0.000 0.966 139 D HN 0.221 nan 8.370 nan 0.000 0.476 140 T N 0.450 115.066 114.554 0.104 0.000 2.746 140 T HA -0.173 4.200 4.350 0.038 0.000 0.267 140 T C 1.644 176.393 174.700 0.083 0.000 1.039 140 T CA 0.715 62.846 62.100 0.052 0.000 1.142 140 T CB -0.268 68.569 68.868 -0.051 0.000 0.866 140 T HN 0.372 nan 8.240 nan 0.000 0.444 141 W N 1.817 123.113 121.300 -0.006 0.000 2.358 141 W HA -0.127 4.549 4.660 0.026 0.000 0.303 141 W C 2.530 179.061 176.519 0.021 0.000 1.208 141 W CA 1.153 58.500 57.345 0.003 0.000 1.274 141 W CB -0.363 29.108 29.460 0.019 0.000 1.138 141 W HN 0.301 nan 8.180 nan 0.000 0.515 142 A N 0.736 123.584 122.820 0.047 0.000 1.972 142 A HA -0.075 4.268 4.320 0.038 0.000 0.219 142 A C 2.100 179.623 177.584 -0.101 0.000 1.169 142 A CA 2.323 54.335 52.037 -0.042 0.000 0.635 142 A CB -1.180 17.840 19.000 0.033 0.000 0.810 142 A HN 0.294 nan 8.150 nan 0.000 0.446 143 A N -0.822 121.955 122.820 -0.071 0.000 1.930 143 A HA -0.068 4.275 4.320 0.038 0.000 0.217 143 A C 2.155 179.665 177.584 -0.124 0.000 1.175 143 A CA 1.732 53.730 52.037 -0.064 0.000 0.627 143 A CB -0.442 18.549 19.000 -0.015 0.000 0.815 143 A HN 0.432 nan 8.150 nan 0.000 0.443 144 M N -0.278 119.180 119.600 -0.236 0.000 2.117 144 M HA -0.147 4.356 4.480 0.038 0.000 0.262 144 M C 1.865 177.947 176.300 -0.362 0.000 1.065 144 M CA 1.515 56.614 55.300 -0.334 0.000 1.114 144 M CB -1.486 30.753 32.600 -0.602 0.000 1.361 144 M HN 0.531 nan 8.290 nan 0.000 0.408 145 E N 0.035 119.977 120.200 -0.429 0.000 2.118 145 E HA -0.188 4.185 4.350 0.038 0.000 0.195 145 E C 1.932 178.514 176.600 -0.030 0.000 0.992 145 E CA 0.843 57.146 56.400 -0.162 0.000 0.804 145 E CB -0.050 29.582 29.700 -0.114 0.000 0.741 145 E HN 0.467 nan 8.360 nan 0.000 0.458 146 E N 0.575 120.734 120.200 -0.069 0.000 2.153 146 E HA -0.153 4.220 4.350 0.038 0.000 0.194 146 E C 2.212 178.782 176.600 -0.051 0.000 0.988 146 E CA 0.647 57.025 56.400 -0.037 0.000 0.811 146 E CB -0.070 29.607 29.700 -0.039 0.000 0.746 146 E HN 0.368 nan 8.360 nan 0.000 0.466 147 L N 0.355 121.528 121.223 -0.083 0.000 2.093 147 L HA -0.145 4.218 4.340 0.038 0.000 0.208 147 L C 2.519 179.323 176.870 -0.111 0.000 1.085 147 L CA 0.587 55.368 54.840 -0.098 0.000 0.755 147 L CB -0.520 41.474 42.059 -0.109 0.000 0.904 147 L HN -0.025 nan 8.230 nan 0.000 0.435 148 V N -0.302 119.534 119.914 -0.130 0.000 2.295 148 V HA -0.282 3.861 4.120 0.038 0.000 0.246 148 V C 1.826 177.853 176.094 -0.112 0.000 1.049 148 V CA 1.891 64.081 62.300 -0.183 0.000 1.024 148 V CB -0.481 31.122 31.823 -0.367 0.000 0.648 148 V HN 0.429 nan 8.190 nan 0.000 0.447 149 D N -0.364 120.022 120.400 -0.025 0.000 2.371 149 D HA -0.063 4.599 4.640 0.038 0.000 0.221 149 D C 1.792 178.077 176.300 -0.025 0.000 0.986 149 D CA 0.611 54.616 54.000 0.009 0.000 0.899 149 D CB 0.043 40.881 40.800 0.063 0.000 0.902 149 D HN 0.599 nan 8.370 nan 0.000 0.530 150 E N -0.749 119.423 120.200 -0.047 0.000 2.481 150 E HA 0.245 4.617 4.350 0.038 0.000 0.198 150 E C 1.152 177.713 176.600 -0.064 0.000 1.027 150 E CA 0.120 56.490 56.400 -0.051 0.000 0.900 150 E CB 0.841 30.509 29.700 -0.052 0.000 0.993 150 E HN 0.152 nan 8.360 nan 0.000 0.482 151 G N 1.291 110.040 108.800 -0.084 0.000 2.159 151 G HA2 -0.251 3.732 3.960 0.038 0.000 0.256 151 G HA3 -0.251 3.732 3.960 0.038 0.000 0.256 151 G C 0.824 175.674 174.900 -0.084 0.000 0.977 151 G CA 0.118 45.159 45.100 -0.098 0.000 0.652 151 G HN 0.200 nan 8.290 nan 0.000 0.531 152 L N -0.123 121.048 121.223 -0.087 0.000 2.341 152 L HA 0.376 4.739 4.340 0.038 0.000 0.214 152 L C 1.566 178.387 176.870 -0.082 0.000 1.115 152 L CA 1.808 56.597 54.840 -0.086 0.000 0.820 152 L CB -0.503 41.474 42.059 -0.136 0.000 0.944 152 L HN 0.901 nan 8.230 nan 0.000 0.452 153 V N -4.835 115.017 119.914 -0.103 0.000 2.971 153 V HA 0.494 4.637 4.120 0.038 0.000 0.309 153 V C 0.719 176.741 176.094 -0.121 0.000 1.130 153 V CA -0.886 61.358 62.300 -0.092 0.000 0.964 153 V CB 2.527 34.280 31.823 -0.117 0.000 1.029 153 V HN -0.131 nan 8.190 nan 0.000 0.427 154 K N 1.978 122.314 120.400 -0.106 0.000 2.262 154 K HA 0.567 4.909 4.320 0.038 0.000 0.200 154 K C 0.582 177.088 176.600 -0.156 0.000 1.049 154 K CA 1.376 57.567 56.287 -0.160 0.000 0.979 154 K CB 0.679 33.087 32.500 -0.153 0.000 0.773 154 K HN 1.160 nan 8.250 nan 0.000 0.474 155 A N 1.169 123.920 122.820 -0.114 0.000 2.572 155 A HA 0.691 5.033 4.320 0.038 0.000 0.295 155 A C -0.853 176.706 177.584 -0.041 0.000 1.072 155 A CA -0.895 51.098 52.037 -0.073 0.000 0.691 155 A CB 1.219 20.229 19.000 0.017 0.000 1.291 155 A HN 0.169 nan 8.150 nan 0.000 0.404 156 I N -0.976 119.581 120.570 -0.022 0.000 2.785 156 I HA 1.000 5.193 4.170 0.038 0.000 0.302 156 I C 0.159 176.397 176.117 0.201 0.000 1.069 156 I CA -0.798 60.505 61.300 0.006 0.000 1.045 156 I CB 2.297 40.143 38.000 -0.256 0.000 1.236 156 I HN 0.932 nan 8.210 nan 0.000 0.429 157 G N 3.840 112.767 108.800 0.211 0.000 2.706 157 G HA2 0.707 4.690 3.960 0.038 0.000 0.307 157 G HA3 0.707 4.690 3.960 0.038 0.000 0.307 157 G C -1.308 173.610 174.900 0.031 0.000 1.307 157 G CA -0.818 44.385 45.100 0.171 0.000 0.790 157 G HN 0.989 nan 8.290 nan 0.000 0.503 158 I N -2.763 117.664 120.570 -0.238 0.000 3.042 158 I HA 0.905 5.098 4.170 0.038 0.000 0.310 158 I C -0.872 175.040 176.117 -0.342 0.000 1.117 158 I CA -1.084 59.876 61.300 -0.566 0.000 1.003 158 I CB 2.296 39.445 38.000 -1.418 0.000 1.228 158 I HN 0.644 nan 8.210 nan 0.000 0.443 159 S N 2.188 117.751 115.700 -0.229 0.000 2.546 159 S HA 0.423 4.915 4.470 0.038 0.000 0.272 159 S C -0.348 174.255 174.600 0.006 0.000 1.140 159 S CA -0.482 57.668 58.200 -0.084 0.000 0.920 159 S CB 0.856 63.976 63.200 -0.133 0.000 1.083 159 S HN 0.946 nan 8.310 nan 0.000 0.476 160 N N 1.172 119.858 118.700 -0.023 0.000 2.776 160 N HA -0.147 4.616 4.740 0.038 0.000 0.250 160 N C -1.153 174.429 175.510 0.122 0.000 1.112 160 N CA 0.817 53.834 53.050 -0.055 0.000 0.733 160 N CB -1.453 36.636 38.487 -0.664 0.000 1.097 160 N HN 0.457 nan 8.380 nan 0.000 0.558 161 F N 2.071 121.963 119.950 -0.097 0.000 2.420 161 F HA 0.243 4.791 4.527 0.035 0.000 0.352 161 F C 1.481 177.268 175.800 -0.022 0.000 1.108 161 F CA -1.181 56.774 58.000 -0.074 0.000 1.162 161 F CB 0.577 39.528 39.000 -0.083 0.000 1.118 161 F HN 0.089 nan 8.300 nan 0.000 0.510 162 N N 1.481 120.237 118.700 0.093 0.000 2.327 162 N HA -0.020 4.743 4.740 0.038 0.000 0.257 162 N C 1.273 176.856 175.510 0.122 0.000 1.281 162 N CA -0.024 53.089 53.050 0.105 0.000 0.942 162 N CB -0.073 38.452 38.487 0.064 0.000 1.199 162 N HN 0.573 nan 8.380 nan 0.000 0.532 163 H N -0.264 118.793 119.070 -0.021 0.000 2.352 163 H HA -0.003 4.575 4.556 0.037 0.000 0.299 163 H C 1.546 176.783 175.328 -0.152 0.000 1.097 163 H CA 1.685 57.655 56.048 -0.131 0.000 1.311 163 H CB -0.096 29.532 29.762 -0.223 0.000 1.377 163 H HN 0.515 nan 8.280 nan 0.000 0.504 164 L N 0.185 121.477 121.223 0.116 0.000 2.141 164 L HA -0.162 4.201 4.340 0.038 0.000 0.209 164 L C 2.673 179.572 176.870 0.049 0.000 1.094 164 L CA 1.124 55.998 54.840 0.057 0.000 0.763 164 L CB -0.472 41.592 42.059 0.009 0.000 0.908 164 L HN 0.337 nan 8.230 nan 0.000 0.437 165 Q N -0.505 119.321 119.800 0.044 0.000 2.119 165 Q HA -0.138 4.225 4.340 0.038 0.000 0.201 165 Q C 2.372 178.488 176.000 0.194 0.000 0.972 165 Q CA 1.172 57.006 55.803 0.052 0.000 0.847 165 Q CB -0.064 28.604 28.738 -0.117 0.000 0.903 165 Q HN 0.332 nan 8.270 nan 0.000 0.433 166 V N 1.150 121.179 119.914 0.192 0.000 2.295 166 V HA -0.287 3.856 4.120 0.038 0.000 0.246 166 V C 2.132 178.285 176.094 0.098 0.000 1.049 166 V CA 2.152 64.530 62.300 0.129 0.000 1.024 166 V CB -0.558 31.355 31.823 0.150 0.000 0.648 166 V HN 0.403 nan 8.190 nan 0.000 0.447 167 E N -0.373 119.901 120.200 0.123 0.000 2.118 167 E HA -0.295 4.078 4.350 0.038 0.000 0.195 167 E C 2.183 178.817 176.600 0.057 0.000 0.992 167 E CA 1.792 58.265 56.400 0.122 0.000 0.804 167 E CB -0.167 29.588 29.700 0.092 0.000 0.741 167 E HN 0.575 nan 8.360 nan 0.000 0.458 168 M N 0.303 119.928 119.600 0.042 0.000 2.086 168 M HA -0.178 4.325 4.480 0.038 0.000 0.261 168 M C 1.801 178.090 176.300 -0.017 0.000 1.067 168 M CA 1.430 56.742 55.300 0.021 0.000 1.116 168 M CB 0.004 32.619 32.600 0.026 0.000 1.348 168 M HN 0.159 nan 8.290 nan 0.000 0.407 169 I N 0.357 120.889 120.570 -0.063 0.000 2.179 169 I HA -0.279 3.914 4.170 0.038 0.000 0.242 169 I C 2.311 178.311 176.117 -0.195 0.000 1.088 169 I CA 1.546 62.708 61.300 -0.230 0.000 1.357 169 I CB -1.373 36.335 38.000 -0.486 0.000 1.051 169 I HN 0.425 nan 8.210 nan 0.000 0.409 170 L N 0.683 121.830 121.223 -0.126 0.000 2.127 170 L HA -0.203 4.160 4.340 0.038 0.000 0.211 170 L C 1.490 178.341 176.870 -0.031 0.000 1.089 170 L CA 1.143 55.937 54.840 -0.077 0.000 0.757 170 L CB -0.622 41.417 42.059 -0.033 0.000 0.899 170 L HN 0.323 nan 8.230 nan 0.000 0.434 171 N N 0.153 118.846 118.700 -0.012 0.000 2.314 171 N HA -0.007 4.756 4.740 0.038 0.000 0.200 171 N C 0.388 175.901 175.510 0.005 0.000 1.135 171 N CA 0.178 53.231 53.050 0.006 0.000 0.835 171 N CB 0.075 38.575 38.487 0.021 0.000 0.989 171 N HN 0.279 nan 8.380 nan 0.000 0.478 172 K N 2.388 122.785 120.400 -0.005 0.000 2.472 172 K HA 0.074 4.416 4.320 0.038 0.000 0.280 172 K C -2.428 174.190 176.600 0.030 0.000 1.028 172 K CA -1.088 55.211 56.287 0.020 0.000 1.045 172 K CB 0.453 32.975 32.500 0.037 0.000 0.902 172 K HN -0.135 nan 8.250 nan 0.000 0.478 173 P HA -0.001 nan 4.420 nan 0.000 0.263 173 P C 0.130 177.448 177.300 0.029 0.000 1.195 173 P CA 0.799 63.915 63.100 0.025 0.000 0.762 173 P CB 0.707 32.422 31.700 0.024 0.000 0.799 174 G N 2.186 110.996 108.800 0.017 0.000 2.148 174 G HA2 -0.282 3.701 3.960 0.038 0.000 0.254 174 G HA3 -0.282 3.701 3.960 0.038 0.000 0.254 174 G C 0.034 174.941 174.900 0.012 0.000 0.981 174 G CA -0.310 44.794 45.100 0.008 0.000 0.670 174 G HN 0.603 nan 8.290 nan 0.000 0.528 175 L N 0.294 121.536 121.223 0.033 0.000 2.640 175 L HA 0.344 4.707 4.340 0.038 0.000 0.280 175 L C 1.499 178.364 176.870 -0.009 0.000 1.229 175 L CA 1.926 56.805 54.840 0.065 0.000 0.919 175 L CB 0.542 42.635 42.059 0.057 0.000 1.168 175 L HN 0.318 nan 8.230 nan 0.000 0.496 176 K N 3.485 123.850 120.400 -0.059 0.000 2.240 176 K HA 0.105 4.448 4.320 0.038 0.000 0.202 176 K C -0.610 175.710 176.600 -0.465 0.000 1.053 176 K CA 0.251 56.327 56.287 -0.352 0.000 0.973 176 K CB 0.289 32.461 32.500 -0.547 0.000 0.924 176 K HN 0.556 nan 8.250 nan 0.000 0.477 177 Y N 1.659 122.067 120.300 0.180 0.000 2.361 177 Y HA 0.349 4.921 4.550 0.036 0.000 0.337 177 Y C -0.607 175.503 175.900 0.349 0.000 0.965 177 Y CA -1.229 56.987 58.100 0.193 0.000 1.091 177 Y CB 1.553 40.083 38.460 0.116 0.000 1.182 177 Y HN -0.201 nan 8.280 nan 0.000 0.450 178 K N 4.370 124.973 120.400 0.338 0.000 2.319 178 K HA 0.211 4.553 4.320 0.038 0.000 0.265 178 K C -2.462 174.303 176.600 0.275 0.000 1.000 178 K CA -1.554 54.848 56.287 0.192 0.000 0.943 178 K CB 0.058 32.596 32.500 0.064 0.000 0.950 178 K HN 0.306 nan 8.250 nan 0.000 0.485 179 P HA -0.044 nan 4.420 nan 0.000 0.268 179 P C -0.459 176.872 177.300 0.053 0.000 1.205 179 P CA 0.178 63.320 63.100 0.070 0.000 0.771 179 P CB 1.005 32.522 31.700 -0.305 0.000 0.858 180 A N 3.191 126.069 122.820 0.096 0.000 1.975 180 A HA 0.168 4.511 4.320 0.038 0.000 0.215 180 A C 0.717 178.301 177.584 0.000 0.000 1.170 180 A CA 1.252 53.316 52.037 0.046 0.000 0.656 180 A CB -0.025 19.017 19.000 0.071 0.000 0.821 180 A HN 0.431 nan 8.150 nan 0.000 0.449 181 V N 0.156 120.064 119.914 -0.011 0.000 2.888 181 V HA 0.378 4.521 4.120 0.038 0.000 0.309 181 V C -1.529 174.515 176.094 -0.083 0.000 1.114 181 V CA -0.980 61.300 62.300 -0.034 0.000 0.940 181 V CB 2.041 33.868 31.823 0.005 0.000 1.021 181 V HN 0.391 nan 8.190 nan 0.000 0.426 182 N N 2.910 121.559 118.700 -0.086 0.000 2.442 182 N HA 0.307 5.069 4.740 0.038 0.000 0.274 182 N C -0.786 174.698 175.510 -0.043 0.000 1.002 182 N CA -0.368 52.622 53.050 -0.101 0.000 0.910 182 N CB 1.889 40.320 38.487 -0.094 0.000 1.244 182 N HN 0.807 nan 8.380 nan 0.000 0.492 183 Q N 4.764 124.553 119.800 -0.019 0.000 2.331 183 Q HA 0.484 4.846 4.340 0.038 0.000 0.257 183 Q C -0.604 175.449 176.000 0.089 0.000 0.957 183 Q CA -0.546 55.293 55.803 0.060 0.000 0.923 183 Q CB 0.476 29.271 28.738 0.095 0.000 1.212 183 Q HN 0.734 nan 8.270 nan 0.000 0.443 184 I N -0.305 120.260 120.570 -0.009 0.000 2.969 184 I HA 0.556 4.749 4.170 0.038 0.000 0.307 184 I C -0.684 174.983 176.117 -0.751 0.000 1.149 184 I CA -1.250 59.907 61.300 -0.239 0.000 1.008 184 I CB 2.083 39.993 38.000 -0.151 0.000 1.232 184 I HN 0.519 nan 8.210 nan 0.000 0.435 185 E N 2.404 121.857 120.200 -1.245 0.000 2.384 185 E HA 0.319 4.692 4.350 0.038 0.000 0.266 185 E C -1.487 174.788 176.600 -0.541 0.000 1.012 185 E CA -0.168 55.551 56.400 -1.135 0.000 0.901 185 E CB 1.049 30.290 29.700 -0.765 0.000 0.967 185 E HN 0.737 nan 8.360 nan 0.000 0.435 186 C N 5.248 124.328 119.300 -0.366 0.000 3.046 186 C HA 0.586 5.069 4.460 0.038 0.000 0.388 186 C C -1.798 173.107 174.990 -0.142 0.000 1.041 186 C CA -0.355 58.474 59.018 -0.314 0.000 1.241 186 C CB 0.152 27.774 27.740 -0.197 0.000 1.638 186 C HN 1.074 nan 8.230 nan 0.000 0.539 187 H N 2.158 121.307 119.070 0.133 0.000 2.876 187 H HA 0.458 5.036 4.556 0.038 0.000 0.284 187 H C -3.020 172.475 175.328 0.277 0.000 1.445 187 H CA -1.093 55.085 56.048 0.217 0.000 1.141 187 H CB -0.139 29.716 29.762 0.154 0.000 1.816 187 H HN 0.088 nan 8.280 nan 0.000 0.511 188 P HA -0.101 nan 4.420 nan 0.000 0.222 188 P C 0.351 177.890 177.300 0.399 0.000 1.147 188 P CA 1.347 64.568 63.100 0.202 0.000 0.790 188 P CB 0.001 31.638 31.700 -0.106 0.000 0.780 189 Y N -1.831 118.791 120.300 0.537 0.000 2.511 189 Y HA 0.326 4.899 4.550 0.037 0.000 0.279 189 Y C 1.024 177.153 175.900 0.382 0.000 1.157 189 Y CA -0.448 57.935 58.100 0.472 0.000 1.300 189 Y CB -0.252 38.516 38.460 0.514 0.000 1.052 189 Y HN -0.127 nan 8.280 nan 0.000 0.529 190 L N 0.279 121.667 121.223 0.276 0.000 2.440 190 L HA 0.262 4.625 4.340 0.038 0.000 0.261 190 L C 0.885 177.702 176.870 -0.089 0.000 1.382 190 L CA 0.087 54.912 54.840 -0.025 0.000 0.871 190 L CB 0.185 42.072 42.059 -0.286 0.000 1.052 190 L HN 0.060 nan 8.230 nan 0.000 0.509 191 T N -2.189 112.394 114.554 0.048 0.000 3.043 191 T HA 0.016 4.389 4.350 0.038 0.000 0.263 191 T C 0.689 175.382 174.700 -0.012 0.000 1.094 191 T CA 0.639 62.776 62.100 0.063 0.000 1.127 191 T CB -0.119 68.837 68.868 0.146 0.000 0.905 191 T HN 0.539 nan 8.240 nan 0.000 0.490 192 Q N 0.361 120.149 119.800 -0.021 0.000 2.494 192 Q HA -0.209 4.154 4.340 0.038 0.000 0.272 192 Q C 0.750 176.744 176.000 -0.011 0.000 1.145 192 Q CA 0.970 56.753 55.803 -0.034 0.000 0.943 192 Q CB -1.817 26.873 28.738 -0.081 0.000 1.338 192 Q HN 0.769 nan 8.270 nan 0.000 0.492 193 E N 0.729 120.934 120.200 0.009 0.000 2.058 193 E HA -0.179 4.193 4.350 0.038 0.000 0.194 193 E C 1.595 178.215 176.600 0.032 0.000 0.997 193 E CA 1.195 57.602 56.400 0.012 0.000 0.801 193 E CB 0.010 29.724 29.700 0.023 0.000 0.746 193 E HN 0.448 nan 8.360 nan 0.000 0.450 194 K N 0.475 120.907 120.400 0.053 0.000 2.057 194 K HA -0.130 4.213 4.320 0.038 0.000 0.206 194 K C 2.279 178.962 176.600 0.139 0.000 1.050 194 K CA 0.727 57.072 56.287 0.097 0.000 0.935 194 K CB -0.215 32.340 32.500 0.092 0.000 0.715 194 K HN 0.025 nan 8.250 nan 0.000 0.439 195 L N 1.679 122.965 121.223 0.104 0.000 2.056 195 L HA -0.090 4.273 4.340 0.038 0.000 0.207 195 L C 1.946 178.855 176.870 0.065 0.000 1.078 195 L CA 1.371 56.271 54.840 0.100 0.000 0.749 195 L CB -0.231 41.868 42.059 0.067 0.000 0.901 195 L HN 0.118 nan 8.230 nan 0.000 0.433 196 I N -0.849 119.733 120.570 0.020 0.000 2.142 196 I HA -0.290 3.902 4.170 0.038 0.000 0.240 196 I C 2.563 178.673 176.117 -0.013 0.000 1.078 196 I CA 1.392 62.681 61.300 -0.019 0.000 1.343 196 I CB -0.497 37.470 38.000 -0.054 0.000 1.046 196 I HN 0.422 nan 8.210 nan 0.000 0.405 197 Q N 0.463 120.273 119.800 0.017 0.000 2.135 197 Q HA -0.275 4.088 4.340 0.038 0.000 0.204 197 Q C 2.191 178.204 176.000 0.022 0.000 0.981 197 Q CA 1.977 57.789 55.803 0.015 0.000 0.856 197 Q CB -0.409 28.352 28.738 0.039 0.000 0.902 197 Q HN 0.559 nan 8.270 nan 0.000 0.425 198 Y N 0.387 120.644 120.300 -0.071 0.000 2.114 198 Y HA -0.256 4.316 4.550 0.037 0.000 0.284 198 Y C 2.550 178.358 175.900 -0.153 0.000 1.143 198 Y CA 1.809 59.824 58.100 -0.141 0.000 1.135 198 Y CB -0.720 37.536 38.460 -0.340 0.000 0.980 198 Y HN 0.215 nan 8.280 nan 0.000 0.499 199 C N 0.612 119.802 119.300 -0.183 0.000 2.413 199 C HA -0.236 4.247 4.460 0.038 0.000 0.276 199 C C 2.653 177.496 174.990 -0.246 0.000 1.236 199 C CA 1.558 60.423 59.018 -0.255 0.000 1.735 199 C CB -1.232 26.445 27.740 -0.105 0.000 2.031 199 C HN 0.634 nan 8.230 nan 0.000 0.474 200 Q N 0.938 120.641 119.800 -0.161 0.000 2.135 200 Q HA -0.186 4.177 4.340 0.038 0.000 0.204 200 Q C 2.370 178.278 176.000 -0.154 0.000 0.981 200 Q CA 2.039 57.762 55.803 -0.133 0.000 0.856 200 Q CB -0.344 28.337 28.738 -0.095 0.000 0.902 200 Q HN 0.868 nan 8.270 nan 0.000 0.425 201 S N 0.247 115.837 115.700 -0.184 0.000 2.442 201 S HA -0.067 4.426 4.470 0.038 0.000 0.236 201 S C 1.529 176.003 174.600 -0.209 0.000 1.007 201 S CA 0.760 58.859 58.200 -0.168 0.000 0.965 201 S CB 0.098 63.210 63.200 -0.147 0.000 0.773 201 S HN 0.119 nan 8.310 nan 0.000 0.504 202 K N 0.600 120.821 120.400 -0.299 0.000 2.358 202 K HA 0.302 4.644 4.320 0.038 0.000 0.197 202 K C 1.278 177.768 176.600 -0.183 0.000 1.025 202 K CA 0.549 56.667 56.287 -0.282 0.000 1.104 202 K CB -0.002 32.238 32.500 -0.433 0.000 0.855 202 K HN 0.568 nan 8.250 nan 0.000 0.531 203 G N 1.950 110.658 108.800 -0.153 0.000 2.136 203 G HA2 -0.251 3.732 3.960 0.038 0.000 0.242 203 G HA3 -0.251 3.732 3.960 0.038 0.000 0.242 203 G C 0.082 174.922 174.900 -0.099 0.000 0.989 203 G CA -0.058 44.979 45.100 -0.105 0.000 0.682 203 G HN 0.287 nan 8.290 nan 0.000 0.522 204 I N 0.927 121.420 120.570 -0.129 0.000 2.331 204 I HA 0.379 4.572 4.170 0.038 0.000 0.292 204 I C 0.821 176.880 176.117 -0.097 0.000 0.998 204 I CA -1.051 60.183 61.300 -0.111 0.000 1.267 204 I CB 1.669 39.584 38.000 -0.142 0.000 1.386 204 I HN -0.127 nan 8.210 nan 0.000 0.476 205 V N 7.425 127.295 119.914 -0.074 0.000 2.583 205 V HA 0.158 4.301 4.120 0.038 0.000 0.287 205 V C 0.261 176.317 176.094 -0.064 0.000 1.051 205 V CA -0.433 61.825 62.300 -0.070 0.000 1.010 205 V CB 1.627 33.410 31.823 -0.066 0.000 0.988 205 V HN 0.376 nan 8.190 nan 0.000 0.478 206 V N 4.223 124.098 119.914 -0.064 0.000 2.427 206 V HA 0.366 4.509 4.120 0.038 0.000 0.286 206 V C 0.341 176.414 176.094 -0.036 0.000 1.034 206 V CA -0.329 61.939 62.300 -0.055 0.000 0.893 206 V CB 1.845 33.627 31.823 -0.068 0.000 0.982 206 V HN 0.969 nan 8.190 nan 0.000 0.452 207 T N 4.368 118.920 114.554 -0.003 0.000 2.767 207 T HA 0.602 4.975 4.350 0.038 0.000 0.284 207 T C 0.136 174.858 174.700 0.038 0.000 0.973 207 T CA -0.237 61.888 62.100 0.042 0.000 0.996 207 T CB 1.413 70.345 68.868 0.107 0.000 0.927 207 T HN 0.876 nan 8.240 nan 0.000 0.456 208 A N 3.871 126.709 122.820 0.030 0.000 2.269 208 A HA 0.615 4.958 4.320 0.038 0.000 0.302 208 A C -0.359 177.308 177.584 0.139 0.000 1.266 208 A CA -0.674 51.369 52.037 0.011 0.000 0.894 208 A CB -0.277 18.714 19.000 -0.015 0.000 1.147 208 A HN 0.825 nan 8.150 nan 0.000 0.537 209 Y N 0.923 121.279 120.300 0.093 0.000 2.519 209 Y HA 0.573 5.145 4.550 0.037 0.000 0.324 209 Y C 0.583 176.610 175.900 0.211 0.000 1.214 209 Y CA -1.362 56.828 58.100 0.149 0.000 1.260 209 Y CB 0.419 38.970 38.460 0.152 0.000 1.311 209 Y HN 0.760 nan 8.280 nan 0.000 0.505 210 S N 1.273 117.336 115.700 0.605 0.000 3.559 210 S HA -0.133 4.359 4.470 0.038 0.000 0.369 210 S C -1.770 173.056 174.600 0.378 0.000 0.987 210 S CA 0.682 59.173 58.200 0.484 0.000 1.187 210 S CB -1.358 62.192 63.200 0.583 0.000 0.914 210 S HN 0.851 nan 8.310 nan 0.000 0.480 211 P HA -0.009 nan 4.420 nan 0.000 0.223 211 P C 0.979 178.388 177.300 0.180 0.000 1.151 211 P CA 0.749 64.000 63.100 0.250 0.000 0.787 211 P CB -0.020 31.790 31.700 0.184 0.000 0.788 212 L N -1.740 119.565 121.223 0.137 0.000 2.592 212 L HA 0.349 4.712 4.340 0.038 0.000 0.227 212 L C 1.448 178.340 176.870 0.036 0.000 1.127 212 L CA 0.524 55.405 54.840 0.068 0.000 0.884 212 L CB -0.896 41.201 42.059 0.063 0.000 1.065 212 L HN 0.053 nan 8.230 nan 0.000 0.457 213 G N 0.009 108.842 108.800 0.055 0.000 2.143 213 G HA2 -0.335 3.647 3.960 0.038 0.000 0.248 213 G HA3 -0.335 3.647 3.960 0.038 0.000 0.248 213 G C 0.510 175.538 174.900 0.213 0.000 0.991 213 G CA 0.359 45.527 45.100 0.113 0.000 0.689 213 G HN 0.312 nan 8.290 nan 0.000 0.522 214 S N -0.229 115.570 115.700 0.164 0.000 3.405 214 S HA -0.156 4.337 4.470 0.038 0.000 0.373 214 S C 0.211 174.825 174.600 0.023 0.000 0.939 214 S CA 1.058 59.316 58.200 0.096 0.000 1.295 214 S CB -0.231 63.075 63.200 0.177 0.000 0.919 214 S HN 0.685 nan 8.310 nan 0.000 0.535 215 P HA -0.096 nan 4.420 nan 0.000 0.223 215 P C 0.784 178.026 177.300 -0.097 0.000 1.144 215 P CA 1.451 64.539 63.100 -0.020 0.000 0.783 215 P CB -0.133 31.556 31.700 -0.018 0.000 0.771 216 D N -0.344 119.954 120.400 -0.171 0.000 2.328 216 D HA -0.048 4.615 4.640 0.038 0.000 0.221 216 D C 0.778 176.830 176.300 -0.415 0.000 1.072 216 D CA -0.275 53.572 54.000 -0.256 0.000 0.850 216 D CB -0.729 39.914 40.800 -0.263 0.000 0.922 216 D HN 0.254 nan 8.370 nan 0.000 0.516 217 R N 0.865 121.089 120.500 -0.460 0.000 2.640 217 R HA 0.089 4.452 4.340 0.038 0.000 0.270 217 R C -1.717 174.132 176.300 -0.751 0.000 1.024 217 R CA -0.729 54.900 56.100 -0.786 0.000 1.085 217 R CB -0.275 29.573 30.300 -0.754 0.000 0.963 217 R HN -0.142 nan 8.270 nan 0.000 0.426 218 P HA -0.078 nan 4.420 nan 0.000 0.226 218 P C -0.051 177.181 177.300 -0.114 0.000 1.153 218 P CA 0.922 63.804 63.100 -0.363 0.000 0.777 218 P CB -0.072 31.522 31.700 -0.178 0.000 0.794 219 W N -1.617 119.728 121.300 0.074 0.000 2.926 219 W HA 0.717 5.400 4.660 0.039 0.000 0.419 219 W C -0.137 176.450 176.519 0.113 0.000 0.993 219 W CA -1.381 56.017 57.345 0.088 0.000 2.025 219 W CB -1.233 28.289 29.460 0.103 0.000 1.152 219 W HN -0.173 nan 8.180 nan 0.000 0.659 220 A N 2.474 125.360 122.820 0.111 0.000 2.531 220 A HA 0.391 4.734 4.320 0.038 0.000 0.236 220 A C 0.369 178.058 177.584 0.175 0.000 1.062 220 A CA 0.232 52.368 52.037 0.165 0.000 0.760 220 A CB 0.330 19.363 19.000 0.055 0.000 0.995 220 A HN 0.194 nan 8.150 nan 0.000 0.501 221 K N 2.502 123.017 120.400 0.192 0.000 2.328 221 K HA 0.414 4.757 4.320 0.038 0.000 0.246 221 K C -2.189 174.463 176.600 0.086 0.000 0.955 221 K CA -2.079 54.289 56.287 0.136 0.000 0.817 221 K CB 1.492 34.087 32.500 0.159 0.000 1.208 221 K HN 0.312 nan 8.250 nan 0.000 0.432 222 P HA -0.190 nan 4.420 nan 0.000 0.218 222 P C 0.835 178.136 177.300 0.001 0.000 1.148 222 P CA 1.321 64.433 63.100 0.020 0.000 0.822 222 P CB 0.321 32.030 31.700 0.015 0.000 0.784 223 E N -0.273 119.934 120.200 0.012 0.000 2.427 223 E HA -0.064 4.309 4.350 0.038 0.000 0.196 223 E C -0.185 176.384 176.600 -0.052 0.000 1.028 223 E CA 0.398 56.790 56.400 -0.013 0.000 0.864 223 E CB -0.658 29.049 29.700 0.012 0.000 0.813 223 E HN 0.192 nan 8.360 nan 0.000 0.514 224 D N 3.776 124.156 120.400 -0.033 0.000 2.372 224 D HA 0.156 4.819 4.640 0.038 0.000 0.243 224 D C -1.942 174.153 176.300 -0.341 0.000 1.121 224 D CA -1.484 52.430 54.000 -0.143 0.000 0.898 224 D CB 0.640 41.464 40.800 0.040 0.000 1.202 224 D HN 0.129 nan 8.370 nan 0.000 0.428 225 P HA 0.071 nan 4.420 nan 0.000 0.274 225 P C -0.731 176.325 177.300 -0.408 0.000 1.231 225 P CA -0.411 62.349 63.100 -0.566 0.000 0.790 225 P CB 0.843 31.980 31.700 -0.940 0.000 0.951 226 S N 1.927 117.556 115.700 -0.118 0.000 2.733 226 S HA 0.262 4.755 4.470 0.038 0.000 0.307 226 S C 1.228 175.838 174.600 0.016 0.000 1.127 226 S CA -0.755 57.415 58.200 -0.050 0.000 1.097 226 S CB -0.217 62.946 63.200 -0.062 0.000 1.003 226 S HN 0.316 nan 8.310 nan 0.000 0.477 227 L N 4.407 125.592 121.223 -0.062 0.000 2.013 227 L HA -0.141 4.221 4.340 0.038 0.000 0.212 227 L C 2.127 178.926 176.870 -0.117 0.000 1.073 227 L CA 1.594 56.291 54.840 -0.238 0.000 0.753 227 L CB -0.389 41.462 42.059 -0.347 0.000 0.890 227 L HN 0.660 nan 8.230 nan 0.000 0.432 228 L N -0.738 120.443 121.223 -0.070 0.000 2.275 228 L HA -0.177 4.186 4.340 0.038 0.000 0.215 228 L C 1.957 178.804 176.870 -0.039 0.000 1.119 228 L CA 1.079 55.892 54.840 -0.045 0.000 0.790 228 L CB -0.284 41.759 42.059 -0.027 0.000 0.919 228 L HN 0.326 nan 8.230 nan 0.000 0.443 229 E N -1.282 118.895 120.200 -0.039 0.000 2.481 229 E HA -0.020 4.353 4.350 0.038 0.000 0.198 229 E C 0.102 176.679 176.600 -0.039 0.000 1.027 229 E CA -0.265 56.114 56.400 -0.036 0.000 0.900 229 E CB 0.261 29.940 29.700 -0.036 0.000 0.993 229 E HN 0.217 nan 8.360 nan 0.000 0.482 230 D N 1.785 122.161 120.400 -0.041 0.000 2.358 230 D HA 0.008 4.671 4.640 0.038 0.000 0.258 230 D C -1.725 174.536 176.300 -0.065 0.000 1.223 230 D CA -2.104 51.866 54.000 -0.051 0.000 0.886 230 D CB 1.355 42.131 40.800 -0.040 0.000 1.120 230 D HN -0.122 nan 8.370 nan 0.000 0.482 231 P HA -0.115 nan 4.420 nan 0.000 0.217 231 P C 1.113 178.383 177.300 -0.049 0.000 1.148 231 P CA 1.149 64.218 63.100 -0.051 0.000 0.828 231 P CB 0.278 31.948 31.700 -0.050 0.000 0.783 232 R N -0.934 119.512 120.500 -0.091 0.000 2.090 232 R HA 0.016 4.379 4.340 0.038 0.000 0.228 232 R C 2.285 178.604 176.300 0.033 0.000 1.110 232 R CA 1.082 57.148 56.100 -0.057 0.000 0.973 232 R CB -0.687 29.471 30.300 -0.236 0.000 0.869 232 R HN 0.258 nan 8.270 nan 0.000 0.440 233 I N 0.699 121.268 120.570 -0.002 0.000 2.333 233 I HA -0.174 4.019 4.170 0.038 0.000 0.246 233 I C 1.875 178.004 176.117 0.020 0.000 1.106 233 I CA 1.090 62.412 61.300 0.036 0.000 1.411 233 I CB -0.188 37.803 38.000 -0.015 0.000 1.082 233 I HN 0.053 nan 8.210 nan 0.000 0.420 234 K N 1.361 121.758 120.400 -0.004 0.000 2.103 234 K HA -0.167 4.176 4.320 0.038 0.000 0.207 234 K C 2.260 178.867 176.600 0.011 0.000 1.048 234 K CA 1.623 57.908 56.287 -0.003 0.000 0.930 234 K CB -0.297 32.194 32.500 -0.015 0.000 0.716 234 K HN 0.318 nan 8.250 nan 0.000 0.444 235 A N 1.237 124.068 122.820 0.018 0.000 1.933 235 A HA -0.136 4.207 4.320 0.038 0.000 0.218 235 A C 2.113 179.725 177.584 0.047 0.000 1.175 235 A CA 1.251 53.303 52.037 0.025 0.000 0.628 235 A CB -0.533 18.483 19.000 0.027 0.000 0.814 235 A HN 0.180 nan 8.150 nan 0.000 0.444 236 I N -0.287 120.331 120.570 0.080 0.000 2.226 236 I HA -0.272 3.921 4.170 0.038 0.000 0.245 236 I C 2.984 179.209 176.117 0.180 0.000 1.100 236 I CA 1.007 62.393 61.300 0.143 0.000 1.374 236 I CB -0.357 37.733 38.000 0.149 0.000 1.057 236 I HN 0.359 nan 8.210 nan 0.000 0.413 237 A N 0.835 123.714 122.820 0.097 0.000 1.883 237 A HA -0.203 4.139 4.320 0.038 0.000 0.217 237 A C 2.554 180.156 177.584 0.031 0.000 1.186 237 A CA 2.019 54.088 52.037 0.054 0.000 0.624 237 A CB -0.921 18.082 19.000 0.006 0.000 0.822 237 A HN 0.435 nan 8.150 nan 0.000 0.444 238 A N -0.282 122.547 122.820 0.015 0.000 1.902 238 A HA -0.191 4.152 4.320 0.038 0.000 0.217 238 A C 2.146 179.716 177.584 -0.022 0.000 1.181 238 A CA 2.069 54.100 52.037 -0.009 0.000 0.623 238 A CB -0.495 18.499 19.000 -0.011 0.000 0.818 238 A HN 0.573 nan 8.150 nan 0.000 0.443 239 K N -1.213 119.170 120.400 -0.028 0.000 2.103 239 K HA -0.198 4.145 4.320 0.038 0.000 0.207 239 K C 1.422 177.901 176.600 -0.202 0.000 1.048 239 K CA 1.573 57.791 56.287 -0.115 0.000 0.930 239 K CB -0.243 32.168 32.500 -0.149 0.000 0.716 239 K HN 0.666 nan 8.250 nan 0.000 0.444 240 H N 0.162 119.216 119.070 -0.027 0.000 2.539 240 H HA 0.103 4.682 4.556 0.038 0.000 0.269 240 H C -0.238 175.007 175.328 -0.138 0.000 0.980 240 H CA 0.526 56.539 56.048 -0.057 0.000 1.152 240 H CB 0.055 29.789 29.762 -0.047 0.000 1.407 240 H HN 0.349 nan 8.280 nan 0.000 0.564 241 N N 1.185 119.865 118.700 -0.034 0.000 2.740 241 N HA -0.157 4.606 4.740 0.038 0.000 0.248 241 N C -0.590 174.841 175.510 -0.132 0.000 1.062 241 N CA 0.486 53.495 53.050 -0.067 0.000 0.704 241 N CB -0.225 38.231 38.487 -0.052 0.000 0.968 241 N HN 0.196 nan 8.380 nan 0.000 0.547 242 K N -0.181 120.118 120.400 -0.169 0.000 2.395 242 K HA 0.522 4.865 4.320 0.038 0.000 0.245 242 K C 0.541 177.061 176.600 -0.134 0.000 1.017 242 K CA -0.481 55.654 56.287 -0.254 0.000 0.852 242 K CB 1.269 33.421 32.500 -0.580 0.000 1.311 242 K HN 0.178 nan 8.250 nan 0.000 0.452 243 T N -2.123 112.367 114.554 -0.107 0.000 2.849 243 T HA 0.128 4.501 4.350 0.038 0.000 0.284 243 T C 1.259 175.938 174.700 -0.034 0.000 1.004 243 T CA -0.204 61.865 62.100 -0.051 0.000 1.021 243 T CB 0.665 69.517 68.868 -0.026 0.000 1.013 243 T HN 0.444 nan 8.240 nan 0.000 0.527 244 T N 1.429 115.973 114.554 -0.017 0.000 2.720 244 T HA -0.073 4.300 4.350 0.038 0.000 0.268 244 T C 2.410 177.114 174.700 0.007 0.000 1.037 244 T CA 1.475 63.570 62.100 -0.007 0.000 1.144 244 T CB -0.893 67.966 68.868 -0.015 0.000 0.864 244 T HN 0.811 nan 8.240 nan 0.000 0.444 245 A N 1.411 124.238 122.820 0.011 0.000 1.908 245 A HA -0.222 4.121 4.320 0.038 0.000 0.218 245 A C 2.289 179.905 177.584 0.052 0.000 1.181 245 A CA 1.779 53.835 52.037 0.031 0.000 0.627 245 A CB -0.722 18.300 19.000 0.036 0.000 0.818 245 A HN 0.570 nan 8.150 nan 0.000 0.445 246 Q N -0.663 119.163 119.800 0.044 0.000 2.084 246 Q HA -0.113 4.249 4.340 0.038 0.000 0.202 246 Q C 2.137 178.249 176.000 0.186 0.000 0.978 246 Q CA 1.610 57.462 55.803 0.082 0.000 0.844 246 Q CB -0.362 28.376 28.738 -0.001 0.000 0.898 246 Q HN 0.497 nan 8.270 nan 0.000 0.426 247 V N 1.075 121.075 119.914 0.143 0.000 2.343 247 V HA -0.265 3.877 4.120 0.038 0.000 0.247 247 V C 2.139 178.313 176.094 0.133 0.000 1.051 247 V CA 1.584 63.995 62.300 0.184 0.000 1.036 247 V CB -0.468 31.412 31.823 0.095 0.000 0.654 247 V HN 0.363 nan 8.190 nan 0.000 0.451 248 L N -0.899 120.379 121.223 0.091 0.000 2.131 248 L HA -0.156 4.207 4.340 0.038 0.000 0.210 248 L C 2.234 179.192 176.870 0.145 0.000 1.092 248 L CA 1.486 56.391 54.840 0.108 0.000 0.759 248 L CB -0.395 41.702 42.059 0.064 0.000 0.903 248 L HN 0.297 nan 8.230 nan 0.000 0.435 249 I N -0.941 119.686 120.570 0.096 0.000 2.400 249 I HA -0.179 4.014 4.170 0.038 0.000 0.248 249 I C 2.687 178.785 176.117 -0.031 0.000 1.109 249 I CA 0.494 61.818 61.300 0.039 0.000 1.425 249 I CB -0.101 37.909 38.000 0.017 0.000 1.094 249 I HN 0.129 nan 8.210 nan 0.000 0.425 250 R N 1.110 121.592 120.500 -0.031 0.000 2.115 250 R HA -0.196 4.167 4.340 0.038 0.000 0.230 250 R C 2.152 178.391 176.300 -0.103 0.000 1.111 250 R CA 1.433 57.420 56.100 -0.187 0.000 0.976 250 R CB -0.821 29.261 30.300 -0.363 0.000 0.870 250 R HN 0.254 nan 8.270 nan 0.000 0.445 251 F N 2.457 122.327 119.950 -0.134 0.000 2.043 251 F HA -0.107 4.443 4.527 0.038 0.000 0.297 251 F C -1.005 174.734 175.800 -0.102 0.000 1.121 251 F CA 1.452 59.388 58.000 -0.106 0.000 1.199 251 F CB -1.141 37.829 39.000 -0.050 0.000 0.968 251 F HN 0.095 nan 8.300 nan 0.000 0.478 252 P HA -0.190 nan 4.420 nan 0.000 0.218 252 P C 1.981 179.124 177.300 -0.261 0.000 1.149 252 P CA 1.998 64.882 63.100 -0.361 0.000 0.817 252 P CB -0.375 31.216 31.700 -0.180 0.000 0.785 253 M N -0.455 119.016 119.600 -0.215 0.000 2.108 253 M HA -0.187 4.316 4.480 0.038 0.000 0.261 253 M C 2.258 178.436 176.300 -0.204 0.000 1.066 253 M CA 1.884 57.057 55.300 -0.212 0.000 1.107 253 M CB -0.913 31.519 32.600 -0.280 0.000 1.356 253 M HN -0.021 nan 8.290 nan 0.000 0.406 254 Q N -0.266 119.403 119.800 -0.219 0.000 2.472 254 Q HA -0.024 4.339 4.340 0.038 0.000 0.208 254 Q C 1.217 177.110 176.000 -0.179 0.000 0.958 254 Q CA 0.508 56.202 55.803 -0.183 0.000 0.932 254 Q CB 0.102 28.744 28.738 -0.161 0.000 1.007 254 Q HN 0.518 nan 8.270 nan 0.000 0.508 255 R N 0.621 120.981 120.500 -0.234 0.000 2.388 255 R HA 0.096 4.459 4.340 0.038 0.000 0.247 255 R C -0.180 176.023 176.300 -0.162 0.000 0.931 255 R CA -0.089 55.880 56.100 -0.218 0.000 1.082 255 R CB 0.292 30.398 30.300 -0.322 0.000 1.135 255 R HN 0.162 nan 8.270 nan 0.000 0.525 256 N N 0.576 119.191 118.700 -0.143 0.000 2.776 256 N HA -0.159 4.604 4.740 0.038 0.000 0.249 256 N C -0.715 174.730 175.510 -0.109 0.000 1.111 256 N CA 0.924 53.908 53.050 -0.111 0.000 0.711 256 N CB -1.515 36.917 38.487 -0.092 0.000 1.065 256 N HN 0.254 nan 8.380 nan 0.000 0.556 257 L N -0.249 120.898 121.223 -0.126 0.000 2.352 257 L HA 0.604 4.967 4.340 0.038 0.000 0.269 257 L C 0.973 177.797 176.870 -0.076 0.000 1.034 257 L CA -1.118 53.660 54.840 -0.104 0.000 0.806 257 L CB 1.213 43.195 42.059 -0.128 0.000 1.244 257 L HN -0.254 nan 8.230 nan 0.000 0.447 258 V N 1.566 121.458 119.914 -0.037 0.000 2.686 258 V HA 0.418 4.561 4.120 0.038 0.000 0.295 258 V C -0.062 176.051 176.094 0.033 0.000 1.057 258 V CA -0.432 61.877 62.300 0.015 0.000 1.012 258 V CB 2.027 33.883 31.823 0.055 0.000 1.006 258 V HN 0.472 nan 8.190 nan 0.000 0.477 259 V N 5.866 125.810 119.914 0.049 0.000 2.841 259 V HA 0.627 4.769 4.120 0.038 0.000 0.310 259 V C -0.609 175.531 176.094 0.076 0.000 1.090 259 V CA -0.554 61.780 62.300 0.056 0.000 0.930 259 V CB 2.071 33.903 31.823 0.014 0.000 1.014 259 V HN 0.807 nan 8.190 nan 0.000 0.425 260 I N 4.051 124.687 120.570 0.109 0.000 2.956 260 I HA 0.542 4.735 4.170 0.038 0.000 0.311 260 I C -2.612 173.593 176.117 0.147 0.000 1.436 260 I CA -1.767 59.592 61.300 0.098 0.000 0.872 260 I CB 1.340 39.387 38.000 0.078 0.000 2.099 260 I HN 0.374 nan 8.210 nan 0.000 0.624 261 P HA 0.006 nan 4.420 nan 0.000 0.268 261 P C -0.623 176.755 177.300 0.129 0.000 1.205 261 P CA 0.124 63.316 63.100 0.154 0.000 0.771 261 P CB 1.184 32.979 31.700 0.158 0.000 0.858 262 K N 2.133 122.590 120.400 0.094 0.000 2.156 262 K HA 0.474 4.817 4.320 0.038 0.000 0.271 262 K C -0.876 175.729 176.600 0.009 0.000 0.995 262 K CA -0.380 55.930 56.287 0.038 0.000 0.890 262 K CB 0.962 33.473 32.500 0.018 0.000 1.073 262 K HN 0.490 nan 8.250 nan 0.000 0.454 263 S N 2.022 117.709 115.700 -0.022 0.000 2.550 263 S HA 0.360 4.853 4.470 0.038 0.000 0.270 263 S C -0.295 174.270 174.600 -0.059 0.000 1.145 263 S CA -0.504 57.676 58.200 -0.034 0.000 0.852 263 S CB 1.197 64.394 63.200 -0.004 0.000 1.119 263 S HN 0.419 nan 8.310 nan 0.000 0.465 264 V N 0.580 120.459 119.914 -0.057 0.000 3.427 264 V HA 0.466 4.609 4.120 0.038 0.000 0.305 264 V C 0.213 176.281 176.094 -0.043 0.000 1.412 264 V CA -0.044 62.222 62.300 -0.056 0.000 1.086 264 V CB 0.080 31.869 31.823 -0.057 0.000 0.964 264 V HN 0.680 nan 8.190 nan 0.000 0.439 265 T N 3.506 118.040 114.554 -0.033 0.000 2.738 265 T HA 0.382 4.755 4.350 0.038 0.000 0.298 265 T C -1.745 172.949 174.700 -0.010 0.000 0.962 265 T CA -0.728 61.360 62.100 -0.020 0.000 0.972 265 T CB 1.650 70.510 68.868 -0.014 0.000 0.928 265 T HN 0.179 nan 8.240 nan 0.000 0.474 266 P HA -0.193 nan 4.420 nan 0.000 0.216 266 P C 1.632 178.945 177.300 0.022 0.000 1.153 266 P CA 0.763 63.862 63.100 -0.001 0.000 0.858 266 P CB 0.253 31.952 31.700 -0.003 0.000 0.789 267 E N 0.301 120.514 120.200 0.021 0.000 2.110 267 E HA -0.220 4.153 4.350 0.038 0.000 0.193 267 E C 1.903 178.533 176.600 0.051 0.000 0.988 267 E CA 1.246 57.666 56.400 0.034 0.000 0.804 267 E CB -0.212 29.501 29.700 0.023 0.000 0.745 267 E HN 0.199 nan 8.360 nan 0.000 0.458 268 R N 0.020 120.546 120.500 0.043 0.000 2.093 268 R HA 0.061 4.424 4.340 0.038 0.000 0.224 268 R C 2.691 179.054 176.300 0.105 0.000 1.101 268 R CA 1.121 57.257 56.100 0.061 0.000 0.979 268 R CB -0.248 30.075 30.300 0.038 0.000 0.877 268 R HN 0.229 nan 8.270 nan 0.000 0.441 269 I N 0.868 121.490 120.570 0.086 0.000 2.151 269 I HA -0.330 3.863 4.170 0.038 0.000 0.243 269 I C 2.585 178.876 176.117 0.290 0.000 1.080 269 I CA 1.560 62.937 61.300 0.128 0.000 1.339 269 I CB -0.406 37.582 38.000 -0.020 0.000 1.039 269 I HN 0.213 nan 8.210 nan 0.000 0.409 270 A N 0.119 123.058 122.820 0.198 0.000 1.898 270 A HA -0.251 4.092 4.320 0.038 0.000 0.216 270 A C 2.322 180.042 177.584 0.226 0.000 1.181 270 A CA 1.771 53.941 52.037 0.222 0.000 0.620 270 A CB -0.666 18.414 19.000 0.133 0.000 0.819 270 A HN 0.508 nan 8.150 nan 0.000 0.442 271 E N 0.139 120.437 120.200 0.162 0.000 2.070 271 E HA -0.269 4.104 4.350 0.038 0.000 0.197 271 E C 1.480 178.171 176.600 0.152 0.000 1.004 271 E CA 1.624 58.100 56.400 0.127 0.000 0.805 271 E CB -0.193 29.557 29.700 0.083 0.000 0.744 271 E HN 0.543 nan 8.360 nan 0.000 0.451 272 N N -0.331 118.489 118.700 0.200 0.000 2.381 272 N HA -0.125 4.638 4.740 0.038 0.000 0.182 272 N C 1.183 176.810 175.510 0.194 0.000 1.025 272 N CA 0.641 53.811 53.050 0.200 0.000 0.888 272 N CB -0.280 38.362 38.487 0.259 0.000 0.965 272 N HN 0.218 nan 8.380 nan 0.000 0.438 273 F N 1.201 121.198 119.950 0.079 0.000 2.743 273 F HA 0.158 4.708 4.527 0.038 0.000 0.297 273 F C 0.532 176.401 175.800 0.114 0.000 1.131 273 F CA 0.311 58.300 58.000 -0.020 0.000 1.426 273 F CB 0.291 39.202 39.000 -0.148 0.000 1.116 273 F HN -0.207 nan 8.300 nan 0.000 0.583 274 K N 1.034 121.523 120.400 0.148 0.000 2.751 274 K HA 0.187 4.530 4.320 0.038 0.000 0.252 274 K C 0.363 177.019 176.600 0.094 0.000 1.277 274 K CA 0.072 56.438 56.287 0.131 0.000 1.226 274 K CB 0.164 32.742 32.500 0.130 0.000 1.658 274 K HN 0.175 nan 8.250 nan 0.000 0.303 275 V N -2.949 116.958 119.914 -0.013 0.000 3.337 275 V HA 0.210 4.353 4.120 0.038 0.000 0.307 275 V C 0.503 176.409 176.094 -0.313 0.000 1.505 275 V CA -0.209 62.048 62.300 -0.072 0.000 1.072 275 V CB -0.614 31.053 31.823 -0.259 0.000 0.929 275 V HN 0.284 nan 8.190 nan 0.000 0.455 276 F N 2.540 122.432 119.950 -0.096 0.000 2.727 276 F HA 0.313 4.862 4.527 0.038 0.000 0.302 276 F C 1.529 177.301 175.800 -0.048 0.000 1.097 276 F CA 0.434 58.358 58.000 -0.127 0.000 1.330 276 F CB 0.432 39.326 39.000 -0.176 0.000 1.084 276 F HN 0.406 nan 8.300 nan 0.000 0.578 277 D N -0.461 120.051 120.400 0.186 0.000 2.479 277 D HA 0.098 4.761 4.640 0.038 0.000 0.218 277 D C -0.054 176.401 176.300 0.258 0.000 1.177 277 D CA -0.051 54.060 54.000 0.186 0.000 0.830 277 D CB -0.539 40.363 40.800 0.170 0.000 1.014 277 D HN 0.171 nan 8.370 nan 0.000 0.503 278 F N -0.841 119.099 119.950 -0.017 0.000 2.686 278 F HA 0.802 5.352 4.527 0.038 0.000 0.311 278 F C -1.568 174.195 175.800 -0.063 0.000 1.128 278 F CA -1.345 56.643 58.000 -0.020 0.000 0.946 278 F CB 1.147 40.137 39.000 -0.016 0.000 1.336 278 F HN -0.295 nan 8.300 nan 0.000 0.457 279 E N 2.014 122.103 120.200 -0.186 0.000 2.256 279 E HA 0.544 4.917 4.350 0.038 0.000 0.268 279 E C -1.373 175.091 176.600 -0.227 0.000 0.877 279 E CA -0.709 55.506 56.400 -0.307 0.000 0.757 279 E CB 2.568 32.203 29.700 -0.109 0.000 1.183 279 E HN 0.667 nan 8.360 nan 0.000 0.418 280 L N 2.391 123.414 121.223 -0.333 0.000 2.380 280 L HA 0.240 4.602 4.340 0.038 0.000 0.273 280 L C 0.731 177.596 176.870 -0.008 0.000 1.138 280 L CA -0.327 54.409 54.840 -0.173 0.000 0.832 280 L CB 0.632 42.610 42.059 -0.135 0.000 1.124 280 L HN 0.593 nan 8.230 nan 0.000 0.454 281 S N 0.928 116.690 115.700 0.103 0.000 2.608 281 S HA 0.007 4.500 4.470 0.038 0.000 0.261 281 S C 1.255 175.881 174.600 0.043 0.000 1.314 281 S CA -0.018 58.229 58.200 0.079 0.000 0.992 281 S CB 1.387 64.649 63.200 0.103 0.000 0.935 281 S HN 0.675 nan 8.310 nan 0.000 0.564 282 S N -0.028 115.689 115.700 0.028 0.000 2.370 282 S HA -0.225 4.268 4.470 0.038 0.000 0.226 282 S C 1.977 176.590 174.600 0.022 0.000 1.033 282 S CA 1.789 60.000 58.200 0.019 0.000 1.011 282 S CB -0.819 62.388 63.200 0.012 0.000 0.852 282 S HN 0.826 nan 8.310 nan 0.000 0.457 283 Q N 0.152 119.967 119.800 0.025 0.000 2.084 283 Q HA -0.161 4.201 4.340 0.038 0.000 0.202 283 Q C 1.462 177.469 176.000 0.012 0.000 0.978 283 Q CA 1.896 57.710 55.803 0.017 0.000 0.844 283 Q CB -0.257 28.494 28.738 0.022 0.000 0.898 283 Q HN 0.526 nan 8.270 nan 0.000 0.426 284 D N -0.003 120.421 120.400 0.040 0.000 2.123 284 D HA -0.186 4.476 4.640 0.038 0.000 0.196 284 D C 1.932 178.223 176.300 -0.014 0.000 0.992 284 D CA 1.181 55.200 54.000 0.032 0.000 0.833 284 D CB -0.089 40.770 40.800 0.099 0.000 0.954 284 D HN 0.333 nan 8.370 nan 0.000 0.455 285 M N 0.425 120.047 119.600 0.036 0.000 2.086 285 M HA -0.095 4.408 4.480 0.038 0.000 0.261 285 M C 2.284 178.622 176.300 0.064 0.000 1.067 285 M CA 1.214 56.580 55.300 0.110 0.000 1.116 285 M CB -1.383 31.280 32.600 0.106 0.000 1.348 285 M HN -0.051 nan 8.290 nan 0.000 0.407 286 T N 0.500 115.061 114.554 0.011 0.000 2.788 286 T HA -0.104 4.269 4.350 0.038 0.000 0.268 286 T C 1.827 176.466 174.700 -0.103 0.000 1.044 286 T CA 1.865 63.954 62.100 -0.017 0.000 1.139 286 T CB -0.298 68.563 68.868 -0.011 0.000 0.867 286 T HN 0.414 nan 8.240 nan 0.000 0.454 287 T N 2.318 116.781 114.554 -0.152 0.000 2.737 287 T HA 0.067 4.440 4.350 0.038 0.000 0.265 287 T C 1.991 176.268 174.700 -0.704 0.000 1.038 287 T CA 0.828 62.740 62.100 -0.314 0.000 1.144 287 T CB -0.428 68.325 68.868 -0.192 0.000 0.866 287 T HN 0.236 nan 8.240 nan 0.000 0.434 288 L N 0.434 121.316 121.223 -0.568 0.000 2.046 288 L HA -0.040 4.323 4.340 0.038 0.000 0.208 288 L C 2.454 179.018 176.870 -0.511 0.000 1.077 288 L CA 1.042 55.431 54.840 -0.751 0.000 0.747 288 L CB -0.576 40.902 42.059 -0.968 0.000 0.896 288 L HN 0.243 nan 8.230 nan 0.000 0.432 289 L N -0.445 120.675 121.223 -0.172 0.000 2.127 289 L HA -0.212 4.150 4.340 0.038 0.000 0.211 289 L C 2.778 179.629 176.870 -0.031 0.000 1.089 289 L CA 1.499 56.370 54.840 0.052 0.000 0.757 289 L CB -0.578 41.545 42.059 0.106 0.000 0.899 289 L HN 0.412 nan 8.230 nan 0.000 0.434 290 S N -1.181 114.413 115.700 -0.177 0.000 2.507 290 S HA -0.167 4.325 4.470 0.038 0.000 0.235 290 S C 1.590 176.239 174.600 0.081 0.000 0.988 290 S CA 0.566 58.716 58.200 -0.082 0.000 0.944 290 S CB -0.474 62.659 63.200 -0.111 0.000 0.762 290 S HN 0.398 nan 8.310 nan 0.000 0.526 291 Y N 1.965 122.320 120.300 0.092 0.000 2.529 291 Y HA 0.373 4.945 4.550 0.038 0.000 0.290 291 Y C 0.967 177.010 175.900 0.239 0.000 1.177 291 Y CA -1.616 56.581 58.100 0.160 0.000 1.305 291 Y CB -1.635 36.938 38.460 0.188 0.000 1.047 291 Y HN 0.330 nan 8.280 nan 0.000 0.522 292 N N 2.341 121.229 118.700 0.313 0.000 2.356 292 N HA -0.082 4.680 4.740 0.038 0.000 0.252 292 N C 0.824 176.474 175.510 0.233 0.000 1.241 292 N CA 0.362 53.579 53.050 0.278 0.000 0.861 292 N CB 0.375 38.972 38.487 0.182 0.000 1.075 292 N HN 0.439 nan 8.380 nan 0.000 0.461 293 R N 1.347 121.994 120.500 0.246 0.000 2.544 293 R HA 0.251 4.614 4.340 0.038 0.000 0.426 293 R C -0.448 175.971 176.300 0.199 0.000 0.943 293 R CA -0.578 55.622 56.100 0.166 0.000 1.162 293 R CB -0.494 29.846 30.300 0.066 0.000 1.588 293 R HN 0.405 nan 8.270 nan 0.000 0.563 294 N N 0.828 119.651 118.700 0.206 0.000 2.727 294 N HA -0.220 4.543 4.740 0.038 0.000 0.249 294 N C -1.308 174.333 175.510 0.219 0.000 1.048 294 N CA 1.432 54.577 53.050 0.158 0.000 0.714 294 N CB -1.112 37.438 38.487 0.106 0.000 0.959 294 N HN 0.550 nan 8.380 nan 0.000 0.544 295 W N 1.453 122.844 121.300 0.151 0.000 2.361 295 W HA 0.360 5.044 4.660 0.041 0.000 0.309 295 W C 0.094 176.763 176.519 0.251 0.000 1.122 295 W CA -0.630 56.824 57.345 0.181 0.000 1.208 295 W CB 0.670 30.240 29.460 0.183 0.000 1.246 295 W HN -0.039 nan 8.180 nan 0.000 0.490 296 R N 5.274 125.393 120.500 -0.635 0.000 2.387 296 R HA 0.284 4.647 4.340 0.038 0.000 0.314 296 R C 0.678 176.435 176.300 -0.905 0.000 0.958 296 R CA -0.734 55.021 56.100 -0.576 0.000 0.846 296 R CB 1.895 31.990 30.300 -0.341 0.000 1.147 296 R HN 0.482 nan 8.270 nan 0.000 0.447 297 V N 1.142 120.691 119.914 -0.608 0.000 2.287 297 V HA -0.253 3.890 4.120 0.038 0.000 0.248 297 V C 0.895 177.205 176.094 0.359 0.000 1.053 297 V CA 1.529 63.807 62.300 -0.036 0.000 1.027 297 V CB -0.024 31.973 31.823 0.290 0.000 0.646 297 V HN 0.809 nan 8.190 nan 0.000 0.447 298 C N 0.805 120.304 119.300 0.332 0.000 2.250 298 C HA 0.672 5.155 4.460 0.038 0.000 0.380 298 C C 1.674 176.838 174.990 0.290 0.000 1.075 298 C CA -0.390 58.901 59.018 0.456 0.000 1.577 298 C CB -0.875 27.306 27.740 0.735 0.000 1.608 298 C HN 0.547 nan 8.230 nan 0.000 0.477 299 A N 1.675 124.557 122.820 0.104 0.000 1.943 299 A HA 0.269 4.612 4.320 0.038 0.000 0.213 299 A C 1.210 178.932 177.584 0.229 0.000 1.181 299 A CA 0.408 52.527 52.037 0.137 0.000 0.653 299 A CB -0.357 18.649 19.000 0.009 0.000 0.833 299 A HN 0.804 nan 8.150 nan 0.000 0.451 300 L N -0.612 120.593 121.223 -0.030 0.000 3.795 300 L HA -0.211 4.152 4.340 0.038 0.000 0.489 300 L C 0.793 177.645 176.870 -0.029 0.000 1.259 300 L CA -0.234 54.538 54.840 -0.113 0.000 0.765 300 L CB -1.807 40.199 42.059 -0.089 0.000 1.519 300 L HN 0.442 nan 8.230 nan 0.000 0.842 301 L N 0.096 121.261 121.223 -0.096 0.000 2.265 301 L HA -0.166 4.197 4.340 0.038 0.000 0.215 301 L C 2.461 179.230 176.870 -0.168 0.000 1.117 301 L CA 1.705 56.471 54.840 -0.124 0.000 0.782 301 L CB -0.266 41.740 42.059 -0.089 0.000 0.914 301 L HN 0.841 nan 8.230 nan 0.000 0.441 302 S N -1.890 113.719 115.700 -0.151 0.000 2.547 302 S HA -0.178 4.315 4.470 0.038 0.000 0.235 302 S C 1.639 176.159 174.600 -0.134 0.000 0.980 302 S CA 0.716 58.836 58.200 -0.134 0.000 0.941 302 S CB -0.532 62.595 63.200 -0.122 0.000 0.763 302 S HN 0.512 nan 8.310 nan 0.000 0.532 303 C N 2.507 121.720 119.300 -0.144 0.000 2.974 303 C HA 0.333 4.816 4.460 0.038 0.000 0.282 303 C C 2.550 177.380 174.990 -0.267 0.000 1.292 303 C CA 0.365 59.331 59.018 -0.087 0.000 1.710 303 C CB -1.535 26.234 27.740 0.048 0.000 2.036 303 C HN 0.816 nan 8.230 nan 0.000 0.629 304 T N -1.138 113.070 114.554 -0.577 0.000 2.977 304 T HA -0.110 4.263 4.350 0.038 0.000 0.271 304 T C 1.418 175.954 174.700 -0.274 0.000 1.105 304 T CA 1.785 63.335 62.100 -0.917 0.000 1.116 304 T CB -0.455 68.072 68.868 -0.570 0.000 0.878 304 T HN 0.603 nan 8.240 nan 0.000 0.509 305 S N -0.151 115.475 115.700 -0.122 0.000 2.575 305 S HA 0.114 4.607 4.470 0.038 0.000 0.215 305 S C 0.604 175.233 174.600 0.048 0.000 0.966 305 S CA -0.684 57.507 58.200 -0.016 0.000 0.911 305 S CB -0.580 62.591 63.200 -0.047 0.000 0.780 305 S HN 0.657 nan 8.310 nan 0.000 0.514 306 H N 3.547 122.614 119.070 -0.005 0.000 2.928 306 H HA 0.104 4.681 4.556 0.034 0.000 0.338 306 H C 1.292 176.669 175.328 0.082 0.000 1.047 306 H CA 0.754 56.827 56.048 0.041 0.000 1.435 306 H CB 0.909 30.717 29.762 0.077 0.000 1.428 306 H HN 0.403 nan 8.280 nan 0.000 0.590 307 K N 3.205 123.652 120.400 0.078 0.000 2.103 307 K HA -0.124 4.219 4.320 0.038 0.000 0.207 307 K C 0.303 177.034 176.600 0.217 0.000 1.048 307 K CA 1.781 58.142 56.287 0.123 0.000 0.930 307 K CB 0.231 32.727 32.500 -0.007 0.000 0.716 307 K HN 0.435 nan 8.250 nan 0.000 0.444 308 D N 0.422 121.011 120.400 0.314 0.000 2.370 308 D HA -0.039 4.624 4.640 0.038 0.000 0.230 308 D C -0.493 175.793 176.300 -0.024 0.000 1.143 308 D CA -0.165 53.896 54.000 0.102 0.000 0.834 308 D CB -0.420 40.395 40.800 0.025 0.000 0.944 308 D HN 0.214 nan 8.370 nan 0.000 0.504 309 Y N 3.373 123.636 120.300 -0.060 0.000 2.721 309 Y HA 0.008 4.579 4.550 0.035 0.000 0.329 309 Y C -1.312 174.344 175.900 -0.406 0.000 1.211 309 Y CA -1.254 56.677 58.100 -0.283 0.000 1.512 309 Y CB 0.968 39.255 38.460 -0.288 0.000 1.249 309 Y HN -0.062 nan 8.280 nan 0.000 0.549 310 P HA -0.016 nan 4.420 nan 0.000 0.251 310 P C -0.164 176.753 177.300 -0.637 0.000 1.223 310 P CA 0.790 63.411 63.100 -0.799 0.000 0.796 310 P CB 0.229 31.406 31.700 -0.871 0.000 1.068 311 F N -0.870 118.622 119.950 -0.764 0.000 2.772 311 F HA 0.270 4.823 4.527 0.044 0.000 0.302 311 F C 1.470 177.268 175.800 -0.004 0.000 1.136 311 F CA -1.492 56.316 58.000 -0.320 0.000 1.322 311 F CB -1.213 37.614 39.000 -0.288 0.000 0.967 311 F HN -0.100 nan 8.300 nan 0.000 0.513 312 H N 0.000 119.238 119.070 0.280 0.000 2.539 312 H HA 0.000 4.578 4.556 0.036 0.000 0.296 312 H CA 0.000 56.197 56.048 0.248 0.000 1.023 312 H CB 0.000 29.877 29.762 0.191 0.000 1.292 312 H HN 0.000 nan 8.280 nan 0.000 0.496