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 1z89_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPTGFKPGK EFFPLDESGN VVPSDTNILD TWAAMEELVD DATA SEQUENCE EGLVKAIGIS NFNHLQVEMI LNKPGLKYKP AVNQIECHPY LTQEKLIQYC DATA SEQUENCE QSKGIVVTAY SPLGSPDRPW AKPEDPSLLE DPRIKAIAAK HNKTTAQVLI DATA SEQUENCE RFPMQRNLVV IPKSVTPERI AENFKVFDFE LSSQDMTTLL SYNRNWRVCA DATA SEQUENCE LLSCTSHKDY PFHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.350 176.300 0.083 0.000 1.140 0 M CA 0.000 55.321 55.300 0.035 0.000 0.988 0 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 1 A N 1.500 124.342 122.820 0.037 0.000 2.507 1 A HA 0.471 4.808 4.320 0.029 0.000 0.235 1 A C 0.956 178.583 177.584 0.072 0.000 1.070 1 A CA 0.287 52.340 52.037 0.026 0.000 0.768 1 A CB -0.098 18.903 19.000 0.002 0.000 1.011 1 A HN 1.406 nan 8.150 nan 0.000 0.502 2 S N 1.092 116.800 115.700 0.012 0.000 2.524 2 S HA 0.175 4.663 4.470 0.029 0.000 0.216 2 S C 0.703 175.329 174.600 0.043 0.000 0.987 2 S CA -0.068 58.151 58.200 0.032 0.000 0.909 2 S CB 0.060 63.154 63.200 -0.177 0.000 0.781 2 S HN 0.701 nan 8.310 nan 0.000 0.521 3 R N 0.075 120.579 120.500 0.006 0.000 2.807 3 R HA 0.654 5.011 4.340 0.029 0.000 0.276 3 R C -1.420 174.858 176.300 -0.038 0.000 0.979 3 R CA -0.740 55.345 56.100 -0.025 0.000 0.928 3 R CB 1.929 32.210 30.300 -0.032 0.000 1.191 3 R HN 0.261 nan 8.270 nan 0.000 0.471 4 I N 2.001 122.529 120.570 -0.071 0.000 2.493 4 I HA 0.277 4.464 4.170 0.029 0.000 0.298 4 I C -0.961 175.115 176.117 -0.068 0.000 0.998 4 I CA -1.276 59.985 61.300 -0.065 0.000 1.137 4 I CB 1.634 39.591 38.000 -0.072 0.000 1.310 4 I HN 0.437 nan 8.210 nan 0.000 0.445 5 L N 7.890 129.087 121.223 -0.044 0.000 2.331 5 L HA 0.410 4.768 4.340 0.029 0.000 0.278 5 L C -0.955 175.898 176.870 -0.029 0.000 1.106 5 L CA 0.235 55.057 54.840 -0.030 0.000 0.824 5 L CB 0.680 42.728 42.059 -0.019 0.000 1.142 5 L HN 0.499 nan 8.230 nan 0.000 0.443 6 L N 4.507 125.721 121.223 -0.015 0.000 2.399 6 L HA 0.341 4.698 4.340 0.029 0.000 0.265 6 L C 1.351 178.227 176.870 0.010 0.000 1.089 6 L CA -0.342 54.498 54.840 -0.000 0.000 0.802 6 L CB 0.946 43.023 42.059 0.030 0.000 1.180 6 L HN 0.791 nan 8.230 nan 0.000 0.454 7 N N 0.249 118.958 118.700 0.016 0.000 2.571 7 N HA -0.138 4.619 4.740 0.029 0.000 0.189 7 N C 0.512 176.043 175.510 0.035 0.000 1.154 7 N CA 0.269 53.333 53.050 0.023 0.000 0.907 7 N CB -0.165 38.336 38.487 0.023 0.000 0.977 7 N HN 0.672 nan 8.380 nan 0.000 0.449 8 N N 0.054 118.772 118.700 0.030 0.000 2.270 8 N HA 0.087 4.844 4.740 0.029 0.000 0.198 8 N C 1.124 176.638 175.510 0.007 0.000 1.117 8 N CA 0.567 53.625 53.050 0.014 0.000 0.845 8 N CB 0.225 38.702 38.487 -0.017 0.000 0.980 8 N HN 0.340 nan 8.380 nan 0.000 0.486 9 G N -1.026 107.783 108.800 0.014 0.000 2.176 9 G HA2 -0.170 3.808 3.960 0.029 0.000 0.253 9 G HA3 -0.170 3.808 3.960 0.029 0.000 0.253 9 G C 0.184 175.093 174.900 0.016 0.000 0.979 9 G CA 0.226 45.331 45.100 0.010 0.000 0.641 9 G HN 0.831 nan 8.290 nan 0.000 0.530 10 A N -0.183 122.658 122.820 0.035 0.000 2.282 10 A HA 0.794 5.132 4.320 0.029 0.000 0.319 10 A C 0.229 177.854 177.584 0.067 0.000 1.121 10 A CA -0.342 51.735 52.037 0.067 0.000 0.836 10 A CB 0.838 19.909 19.000 0.118 0.000 1.146 10 A HN 0.297 nan 8.150 nan 0.000 0.494 11 K N 0.714 121.158 120.400 0.073 0.000 2.159 11 K HA 0.484 4.821 4.320 0.029 0.000 0.266 11 K C -0.974 175.588 176.600 -0.063 0.000 0.975 11 K CA -0.115 56.176 56.287 0.007 0.000 0.865 11 K CB 1.843 34.349 32.500 0.009 0.000 1.087 11 K HN 0.749 nan 8.250 nan 0.000 0.446 12 M N 4.462 123.889 119.600 -0.289 0.000 2.181 12 M HA 0.322 4.819 4.480 0.029 0.000 0.323 12 M C -2.541 173.510 176.300 -0.414 0.000 1.004 12 M CA -2.109 52.728 55.300 -0.772 0.000 0.941 12 M CB 1.654 33.706 32.600 -0.912 0.000 1.579 12 M HN 0.185 nan 8.290 nan 0.000 0.427 13 P HA -0.007 nan 4.420 nan 0.000 0.263 13 P C 0.554 177.898 177.300 0.073 0.000 1.195 13 P CA 0.212 63.308 63.100 -0.005 0.000 0.762 13 P CB 0.080 31.875 31.700 0.158 0.000 0.799 14 I N 0.984 121.607 120.570 0.088 0.000 3.001 14 I HA 0.045 4.233 4.170 0.029 0.000 0.268 14 I C 0.263 176.452 176.117 0.121 0.000 1.267 14 I CA 0.937 62.285 61.300 0.079 0.000 1.472 14 I CB -0.110 37.907 38.000 0.028 0.000 1.089 14 I HN 0.099 nan 8.210 nan 0.000 0.468 15 L N 2.104 123.444 121.223 0.194 0.000 2.333 15 L HA 0.868 5.226 4.340 0.029 0.000 0.280 15 L C -0.085 176.912 176.870 0.212 0.000 1.004 15 L CA -0.320 54.616 54.840 0.160 0.000 0.820 15 L CB 1.277 43.400 42.059 0.107 0.000 1.247 15 L HN 0.144 nan 8.230 nan 0.000 0.416 16 G N 3.653 112.471 108.800 0.030 0.000 2.658 16 G HA2 0.550 4.528 3.960 0.029 0.000 0.292 16 G HA3 0.550 4.528 3.960 0.029 0.000 0.292 16 G C -2.021 172.954 174.900 0.125 0.000 1.320 16 G CA -0.752 44.234 45.100 -0.189 0.000 0.933 16 G HN 0.624 nan 8.290 nan 0.000 0.476 17 L N 1.368 122.644 121.223 0.089 0.000 2.275 17 L HA 0.718 5.075 4.340 0.029 0.000 0.288 17 L C 0.805 177.677 176.870 0.005 0.000 1.046 17 L CA -0.236 54.597 54.840 -0.011 0.000 0.805 17 L CB 0.914 42.805 42.059 -0.280 0.000 1.193 17 L HN 0.648 nan 8.230 nan 0.000 0.426 18 G N 1.963 110.790 108.800 0.045 0.000 2.503 18 G HA2 0.423 4.400 3.960 0.029 0.000 0.257 18 G HA3 0.423 4.400 3.960 0.029 0.000 0.257 18 G C 0.376 175.314 174.900 0.063 0.000 1.214 18 G CA 0.294 45.447 45.100 0.088 0.000 0.839 18 G HN 0.820 nan 8.290 nan 0.000 0.559 19 T N -2.862 111.758 114.554 0.110 0.000 3.144 19 T HA 0.059 4.427 4.350 0.029 0.000 0.290 19 T C 0.026 174.708 174.700 -0.029 0.000 0.966 19 T CA -0.530 61.619 62.100 0.081 0.000 0.907 19 T CB -0.148 68.822 68.868 0.169 0.000 1.152 19 T HN 0.456 nan 8.240 nan 0.000 0.532 20 W N 3.859 124.846 121.300 -0.523 0.000 2.381 20 W HA 0.446 5.126 4.660 0.033 0.000 0.321 20 W C 0.509 176.792 176.519 -0.394 0.000 1.407 20 W CA -0.381 56.400 57.345 -0.940 0.000 1.274 20 W CB -0.055 28.793 29.460 -1.021 0.000 1.310 20 W HN 0.436 nan 8.180 nan 0.000 0.551 21 K N 2.301 122.427 120.400 -0.456 0.000 3.548 21 K HA -0.172 4.165 4.320 0.029 0.000 0.296 21 K C 0.195 176.650 176.600 -0.243 0.000 1.324 21 K CA 0.919 56.924 56.287 -0.470 0.000 0.976 21 K CB -1.834 30.206 32.500 -0.766 0.000 1.294 21 K HN 0.364 nan 8.250 nan 0.000 0.464 22 S N 2.408 118.020 115.700 -0.147 0.000 2.455 22 S HA 0.219 4.707 4.470 0.029 0.000 0.278 22 S C -2.193 172.379 174.600 -0.047 0.000 1.216 22 S CA -0.853 57.296 58.200 -0.085 0.000 1.055 22 S CB 0.645 63.818 63.200 -0.046 0.000 0.939 22 S HN -0.005 nan 8.310 nan 0.000 0.494 23 P HA 0.090 nan 4.420 nan 0.000 0.268 23 P C -1.694 175.602 177.300 -0.007 0.000 1.205 23 P CA -1.254 61.830 63.100 -0.027 0.000 0.771 23 P CB 0.160 31.839 31.700 -0.034 0.000 0.858 24 P HA -0.135 nan 4.420 nan 0.000 0.220 24 P C 1.254 178.559 177.300 0.008 0.000 1.148 24 P CA 1.660 64.771 63.100 0.018 0.000 0.803 24 P CB -0.296 31.420 31.700 0.027 0.000 0.782 25 G N -0.710 108.090 108.800 0.001 0.000 2.920 25 G HA2 -0.100 3.878 3.960 0.029 0.000 0.208 25 G HA3 -0.100 3.878 3.960 0.029 0.000 0.208 25 G C 1.407 176.302 174.900 -0.009 0.000 1.159 25 G CA 0.169 45.268 45.100 -0.003 0.000 0.784 25 G HN 0.324 nan 8.290 nan 0.000 0.535 26 Q N -1.096 118.696 119.800 -0.013 0.000 2.322 26 Q HA 0.218 4.575 4.340 0.029 0.000 0.250 26 Q C 2.158 178.145 176.000 -0.022 0.000 0.853 26 Q CA -0.130 55.661 55.803 -0.020 0.000 0.951 26 Q CB 0.717 29.438 28.738 -0.028 0.000 1.114 26 Q HN 0.250 nan 8.270 nan 0.000 0.523 27 V N 0.660 120.565 119.914 -0.016 0.000 2.667 27 V HA -0.181 3.957 4.120 0.029 0.000 0.252 27 V C 1.810 177.894 176.094 -0.016 0.000 1.065 27 V CA 2.059 64.349 62.300 -0.016 0.000 1.083 27 V CB -0.076 31.749 31.823 0.003 0.000 0.692 27 V HN 0.386 nan 8.190 nan 0.000 0.468 28 T N -0.024 114.524 114.554 -0.010 0.000 2.708 28 T HA -0.197 4.171 4.350 0.029 0.000 0.266 28 T C 1.792 176.479 174.700 -0.021 0.000 1.037 28 T CA 1.874 63.967 62.100 -0.011 0.000 1.146 28 T CB -0.191 68.674 68.868 -0.006 0.000 0.865 28 T HN 0.558 nan 8.240 nan 0.000 0.435 29 E N 1.402 121.589 120.200 -0.021 0.000 2.110 29 E HA -0.006 4.362 4.350 0.029 0.000 0.193 29 E C 2.156 178.732 176.600 -0.040 0.000 0.988 29 E CA 1.216 57.600 56.400 -0.026 0.000 0.804 29 E CB -0.519 29.168 29.700 -0.022 0.000 0.745 29 E HN 0.432 nan 8.360 nan 0.000 0.458 30 A N -0.058 122.734 122.820 -0.048 0.000 1.877 30 A HA -0.141 4.197 4.320 0.029 0.000 0.216 30 A C 2.474 179.996 177.584 -0.103 0.000 1.186 30 A CA 1.706 53.699 52.037 -0.073 0.000 0.620 30 A CB -0.739 18.218 19.000 -0.072 0.000 0.822 30 A HN 0.202 nan 8.150 nan 0.000 0.443 31 V N 0.066 119.931 119.914 -0.082 0.000 2.453 31 V HA -0.233 3.904 4.120 0.029 0.000 0.247 31 V C 2.399 178.449 176.094 -0.073 0.000 1.048 31 V CA 2.207 64.453 62.300 -0.089 0.000 1.049 31 V CB -0.665 31.130 31.823 -0.047 0.000 0.672 31 V HN 0.539 nan 8.190 nan 0.000 0.457 32 K N -0.166 120.204 120.400 -0.050 0.000 2.063 32 K HA -0.152 4.186 4.320 0.029 0.000 0.208 32 K C 2.096 178.669 176.600 -0.044 0.000 1.048 32 K CA 1.475 57.740 56.287 -0.038 0.000 0.928 32 K CB -0.481 32.004 32.500 -0.026 0.000 0.713 32 K HN 0.309 nan 8.250 nan 0.000 0.442 33 V N 1.496 121.379 119.914 -0.052 0.000 2.287 33 V HA -0.296 3.841 4.120 0.029 0.000 0.248 33 V C 2.395 178.451 176.094 -0.063 0.000 1.053 33 V CA 2.112 64.384 62.300 -0.047 0.000 1.027 33 V CB -0.746 31.051 31.823 -0.043 0.000 0.646 33 V HN 0.399 nan 8.190 nan 0.000 0.447 34 A N -0.154 122.583 122.820 -0.139 0.000 1.883 34 A HA -0.223 4.114 4.320 0.029 0.000 0.217 34 A C 2.175 179.732 177.584 -0.045 0.000 1.186 34 A CA 2.216 54.113 52.037 -0.233 0.000 0.624 34 A CB -0.608 18.024 19.000 -0.612 0.000 0.822 34 A HN 0.523 nan 8.150 nan 0.000 0.444 35 I N -0.174 120.367 120.570 -0.049 0.000 2.226 35 I HA -0.232 3.955 4.170 0.029 0.000 0.245 35 I C 1.728 177.826 176.117 -0.031 0.000 1.100 35 I CA 1.461 62.752 61.300 -0.015 0.000 1.374 35 I CB -0.487 37.508 38.000 -0.009 0.000 1.057 35 I HN 0.244 nan 8.210 nan 0.000 0.413 36 D N 0.402 120.784 120.400 -0.030 0.000 2.218 36 D HA -0.125 4.532 4.640 0.029 0.000 0.204 36 D C 1.966 178.242 176.300 -0.039 0.000 0.976 36 D CA 1.435 55.419 54.000 -0.026 0.000 0.853 36 D CB -0.079 40.711 40.800 -0.017 0.000 0.939 36 D HN 0.380 nan 8.370 nan 0.000 0.481 37 V N -3.978 115.903 119.914 -0.054 0.000 3.596 37 V HA 0.602 4.739 4.120 0.029 0.000 0.289 37 V C 1.284 177.194 176.094 -0.308 0.000 1.336 37 V CA 0.658 62.909 62.300 -0.081 0.000 1.137 37 V CB 0.403 32.227 31.823 0.001 0.000 0.966 37 V HN 0.201 nan 8.190 nan 0.000 0.428 38 G N -1.079 107.494 108.800 -0.379 0.000 2.260 38 G HA2 -0.186 3.792 3.960 0.029 0.000 0.179 38 G HA3 -0.186 3.792 3.960 0.029 0.000 0.179 38 G C -0.262 174.239 174.900 -0.664 0.000 1.002 38 G CA -0.156 44.607 45.100 -0.563 0.000 0.677 38 G HN 0.474 nan 8.290 nan 0.000 0.486 39 Y N 1.120 120.997 120.300 -0.704 0.000 2.497 39 Y HA 0.568 5.135 4.550 0.029 0.000 0.334 39 Y C 1.680 177.555 175.900 -0.041 0.000 1.199 39 Y CA 0.023 57.961 58.100 -0.271 0.000 1.425 39 Y CB 0.683 39.066 38.460 -0.128 0.000 1.291 39 Y HN -0.015 nan 8.280 nan 0.000 0.562 40 R N 1.173 121.832 120.500 0.265 0.000 2.549 40 R HA 0.078 4.435 4.340 0.029 0.000 0.344 40 R C -0.732 175.771 176.300 0.338 0.000 0.979 40 R CA -0.093 56.148 56.100 0.234 0.000 1.140 40 R CB 0.070 30.482 30.300 0.187 0.000 1.377 40 R HN 0.804 nan 8.270 nan 0.000 0.541 41 H N 0.399 119.629 119.070 0.267 0.000 2.689 41 H HA 0.426 4.999 4.556 0.029 0.000 0.346 41 H C -1.047 174.433 175.328 0.253 0.000 1.037 41 H CA -0.696 55.523 56.048 0.285 0.000 1.234 41 H CB 1.390 31.307 29.762 0.259 0.000 1.572 41 H HN -0.191 nan 8.280 nan 0.000 0.524 42 I N 4.190 125.009 120.570 0.415 0.000 2.465 42 I HA 0.131 4.318 4.170 0.029 0.000 0.291 42 I C -0.441 175.853 176.117 0.295 0.000 1.014 42 I CA -0.591 60.842 61.300 0.221 0.000 1.093 42 I CB 1.421 39.501 38.000 0.134 0.000 1.267 42 I HN 0.726 nan 8.210 nan 0.000 0.431 43 D N 5.200 125.717 120.400 0.195 0.000 2.329 43 D HA 0.553 5.211 4.640 0.029 0.000 0.232 43 D C -0.884 175.552 176.300 0.228 0.000 1.088 43 D CA 0.119 54.258 54.000 0.231 0.000 0.835 43 D CB 0.953 41.876 40.800 0.204 0.000 1.078 43 D HN 0.537 nan 8.370 nan 0.000 0.495 44 C N 2.784 122.188 119.300 0.173 0.000 2.913 44 C HA 1.043 5.521 4.460 0.029 0.000 0.322 44 C C -0.403 174.514 174.990 -0.123 0.000 1.292 44 C CA -0.670 58.427 59.018 0.133 0.000 1.649 44 C CB 0.971 28.766 27.740 0.092 0.000 2.139 44 C HN 0.787 nan 8.230 nan 0.000 0.475 45 A N -0.780 121.821 122.820 -0.364 0.000 2.577 45 A HA 0.592 4.930 4.320 0.029 0.000 0.297 45 A C -0.011 177.384 177.584 -0.315 0.000 1.060 45 A CA -0.260 51.450 52.037 -0.544 0.000 0.697 45 A CB 0.228 18.519 19.000 -1.182 0.000 1.281 45 A HN 1.084 nan 8.150 nan 0.000 0.402 46 H N 1.472 120.429 119.070 -0.189 0.000 2.353 46 H HA -0.137 4.436 4.556 0.029 0.000 0.298 46 H C 1.576 176.781 175.328 -0.204 0.000 1.103 46 H CA 3.185 59.164 56.048 -0.114 0.000 1.293 46 H CB 0.313 30.037 29.762 -0.063 0.000 1.372 46 H HN 0.480 nan 8.280 nan 0.000 0.501 47 V N 0.126 119.713 119.914 -0.544 0.000 3.141 47 V HA -0.174 3.964 4.120 0.029 0.000 0.265 47 V C 1.190 177.123 176.094 -0.268 0.000 1.126 47 V CA 1.159 62.894 62.300 -0.942 0.000 1.141 47 V CB -0.781 30.160 31.823 -1.470 0.000 0.743 47 V HN 0.500 nan 8.190 nan 0.000 0.492 48 Y N 0.288 120.517 120.300 -0.118 0.000 2.516 48 Y HA 0.111 4.679 4.550 0.031 0.000 0.291 48 Y C 1.837 177.766 175.900 0.047 0.000 1.131 48 Y CA -0.093 58.045 58.100 0.064 0.000 1.281 48 Y CB -0.778 37.769 38.460 0.145 0.000 1.013 48 Y HN 0.458 nan 8.280 nan 0.000 0.554 49 Q N -0.139 119.725 119.800 0.107 0.000 2.489 49 Q HA -0.282 4.075 4.340 0.029 0.000 0.259 49 Q C 0.160 176.215 176.000 0.093 0.000 0.934 49 Q CA 1.035 56.883 55.803 0.075 0.000 1.131 49 Q CB -2.300 26.512 28.738 0.124 0.000 1.472 49 Q HN 0.877 nan 8.270 nan 0.000 0.560 50 N N -2.092 116.678 118.700 0.117 0.000 2.240 50 N HA 0.140 4.897 4.740 0.029 0.000 0.240 50 N C 0.600 176.166 175.510 0.094 0.000 1.277 50 N CA -0.381 52.730 53.050 0.102 0.000 0.873 50 N CB 0.497 39.049 38.487 0.109 0.000 1.222 50 N HN 0.116 nan 8.380 nan 0.000 0.507 51 E N 1.209 121.463 120.200 0.091 0.000 2.106 51 E HA -0.187 4.181 4.350 0.029 0.000 0.192 51 E C 1.218 177.853 176.600 0.058 0.000 0.984 51 E CA 0.887 57.335 56.400 0.079 0.000 0.806 51 E CB -0.048 29.703 29.700 0.085 0.000 0.750 51 E HN 0.354 nan 8.360 nan 0.000 0.458 52 N N 1.294 120.029 118.700 0.058 0.000 2.104 52 N HA -0.201 4.556 4.740 0.029 0.000 0.190 52 N C 1.437 176.965 175.510 0.030 0.000 1.024 52 N CA 1.535 54.609 53.050 0.041 0.000 0.853 52 N CB 0.069 38.582 38.487 0.043 0.000 1.008 52 N HN 0.072 nan 8.380 nan 0.000 0.424 53 E N -0.800 119.421 120.200 0.035 0.000 2.152 53 E HA -0.003 4.364 4.350 0.029 0.000 0.192 53 E C 2.039 178.651 176.600 0.021 0.000 0.983 53 E CA 0.430 56.845 56.400 0.025 0.000 0.818 53 E CB -0.083 29.632 29.700 0.026 0.000 0.758 53 E HN 0.110 nan 8.360 nan 0.000 0.467 54 V N 0.624 120.557 119.914 0.032 0.000 2.332 54 V HA -0.224 3.914 4.120 0.029 0.000 0.248 54 V C 2.249 178.351 176.094 0.013 0.000 1.055 54 V CA 2.088 64.404 62.300 0.026 0.000 1.038 54 V CB -1.024 30.827 31.823 0.048 0.000 0.651 54 V HN 0.456 nan 8.190 nan 0.000 0.450 55 G N -0.459 108.348 108.800 0.012 0.000 2.432 55 G HA2 -0.184 3.793 3.960 0.029 0.000 0.219 55 G HA3 -0.184 3.793 3.960 0.029 0.000 0.219 55 G C 1.659 176.555 174.900 -0.006 0.000 1.135 55 G CA 1.063 46.161 45.100 -0.003 0.000 0.767 55 G HN 0.383 nan 8.290 nan 0.000 0.550 56 V N 1.491 121.405 119.914 -0.000 0.000 2.392 56 V HA -0.197 3.940 4.120 0.029 0.000 0.249 56 V C 3.287 179.377 176.094 -0.007 0.000 1.059 56 V CA 2.108 64.406 62.300 -0.003 0.000 1.051 56 V CB -0.792 31.032 31.823 0.001 0.000 0.658 56 V HN 0.485 nan 8.190 nan 0.000 0.455 57 A N -0.226 122.590 122.820 -0.007 0.000 1.898 57 A HA -0.120 4.218 4.320 0.029 0.000 0.216 57 A C 2.167 179.743 177.584 -0.012 0.000 1.181 57 A CA 1.690 53.720 52.037 -0.011 0.000 0.620 57 A CB -0.483 18.509 19.000 -0.014 0.000 0.819 57 A HN 0.494 nan 8.150 nan 0.000 0.442 58 I N -0.590 119.972 120.570 -0.013 0.000 2.163 58 I HA -0.298 3.889 4.170 0.029 0.000 0.243 58 I C 2.767 178.872 176.117 -0.021 0.000 1.085 58 I CA 1.869 63.159 61.300 -0.017 0.000 1.347 58 I CB -0.273 37.712 38.000 -0.024 0.000 1.044 58 I HN 0.413 nan 8.210 nan 0.000 0.408 59 Q N 1.236 121.024 119.800 -0.021 0.000 2.084 59 Q HA -0.261 4.096 4.340 0.029 0.000 0.202 59 Q C 1.937 177.928 176.000 -0.015 0.000 0.978 59 Q CA 1.838 57.629 55.803 -0.021 0.000 0.844 59 Q CB -0.163 28.564 28.738 -0.020 0.000 0.898 59 Q HN 0.381 nan 8.270 nan 0.000 0.426 60 E N -0.273 119.920 120.200 -0.012 0.000 2.077 60 E HA -0.137 4.230 4.350 0.029 0.000 0.193 60 E C 1.488 178.083 176.600 -0.009 0.000 0.989 60 E CA 1.256 57.651 56.400 -0.009 0.000 0.800 60 E CB 0.060 29.754 29.700 -0.009 0.000 0.746 60 E HN 0.158 nan 8.360 nan 0.000 0.452 61 K N -0.087 120.307 120.400 -0.010 0.000 2.167 61 K HA -0.005 4.332 4.320 0.029 0.000 0.203 61 K C 2.176 178.773 176.600 -0.006 0.000 1.052 61 K CA 0.568 56.850 56.287 -0.008 0.000 0.956 61 K CB -0.183 32.313 32.500 -0.007 0.000 0.735 61 K HN 0.267 nan 8.250 nan 0.000 0.451 62 L N 0.378 121.595 121.223 -0.009 0.000 2.056 62 L HA -0.085 4.272 4.340 0.029 0.000 0.207 62 L C 2.785 179.651 176.870 -0.006 0.000 1.078 62 L CA 1.148 55.983 54.840 -0.009 0.000 0.749 62 L CB -0.407 41.642 42.059 -0.016 0.000 0.901 62 L HN 0.137 nan 8.230 nan 0.000 0.433 63 R N 0.660 121.155 120.500 -0.008 0.000 2.096 63 R HA -0.167 4.191 4.340 0.029 0.000 0.235 63 R C 1.847 178.144 176.300 -0.004 0.000 1.127 63 R CA 1.445 57.541 56.100 -0.006 0.000 0.968 63 R CB -0.023 30.273 30.300 -0.007 0.000 0.861 63 R HN 0.423 nan 8.270 nan 0.000 0.440 64 E N 0.259 120.457 120.200 -0.004 0.000 2.482 64 E HA -0.079 4.288 4.350 0.029 0.000 0.196 64 E C -0.121 176.478 176.600 -0.001 0.000 1.047 64 E CA 0.087 56.485 56.400 -0.003 0.000 0.869 64 E CB 0.284 29.982 29.700 -0.004 0.000 0.836 64 E HN 0.289 nan 8.360 nan 0.000 0.520 65 Q N -0.919 118.880 119.800 -0.001 0.000 2.494 65 Q HA -0.207 4.150 4.340 0.029 0.000 0.272 65 Q C 0.913 176.914 176.000 0.002 0.000 1.145 65 Q CA 0.215 56.019 55.803 0.001 0.000 0.943 65 Q CB -1.823 26.916 28.738 0.002 0.000 1.338 65 Q HN 0.217 nan 8.270 nan 0.000 0.492 66 V N -1.002 118.913 119.914 0.001 0.000 2.548 66 V HA -0.088 4.050 4.120 0.029 0.000 0.249 66 V C 1.056 177.153 176.094 0.004 0.000 1.055 66 V CA 1.768 64.069 62.300 0.001 0.000 1.065 66 V CB 0.306 32.127 31.823 -0.002 0.000 0.681 66 V HN 0.399 nan 8.190 nan 0.000 0.462 67 V N -3.344 116.574 119.914 0.007 0.000 3.147 67 V HA 0.583 4.720 4.120 0.029 0.000 0.306 67 V C -0.932 175.170 176.094 0.013 0.000 1.209 67 V CA -1.485 60.823 62.300 0.013 0.000 1.023 67 V CB 2.122 33.957 31.823 0.019 0.000 1.059 67 V HN 0.079 nan 8.190 nan 0.000 0.435 68 K N 0.600 121.012 120.400 0.020 0.000 2.098 68 K HA 0.518 4.855 4.320 0.029 0.000 0.258 68 K C 0.792 177.409 176.600 0.027 0.000 0.973 68 K CA -0.806 55.494 56.287 0.022 0.000 0.898 68 K CB 1.697 34.213 32.500 0.026 0.000 1.057 68 K HN 0.772 nan 8.250 nan 0.000 0.447 69 R N 2.140 122.654 120.500 0.024 0.000 2.127 69 R HA -0.163 4.194 4.340 0.029 0.000 0.238 69 R C 1.462 177.801 176.300 0.065 0.000 1.134 69 R CA 1.956 58.066 56.100 0.017 0.000 0.975 69 R CB -0.091 30.215 30.300 0.009 0.000 0.865 69 R HN 0.734 nan 8.270 nan 0.000 0.447 70 E N 0.236 120.489 120.200 0.088 0.000 2.268 70 E HA -0.196 4.172 4.350 0.029 0.000 0.195 70 E C 0.924 177.582 176.600 0.097 0.000 0.995 70 E CA 1.268 57.732 56.400 0.107 0.000 0.836 70 E CB -0.149 29.595 29.700 0.073 0.000 0.763 70 E HN 0.592 nan 8.360 nan 0.000 0.491 71 E N 0.562 120.809 120.200 0.078 0.000 2.442 71 E HA 0.157 4.525 4.350 0.029 0.000 0.195 71 E C 0.443 177.110 176.600 0.112 0.000 1.030 71 E CA -0.065 56.386 56.400 0.085 0.000 0.869 71 E CB 0.283 30.020 29.700 0.060 0.000 0.857 71 E HN 0.204 nan 8.360 nan 0.000 0.505 72 L N 0.514 121.797 121.223 0.099 0.000 2.360 72 L HA 0.357 4.715 4.340 0.029 0.000 0.271 72 L C -0.541 176.414 176.870 0.142 0.000 1.057 72 L CA -0.722 54.189 54.840 0.118 0.000 0.803 72 L CB 0.885 42.974 42.059 0.051 0.000 1.207 72 L HN -0.048 nan 8.230 nan 0.000 0.445 73 F N 3.796 123.781 119.950 0.059 0.000 2.552 73 F HA 0.464 5.009 4.527 0.029 0.000 0.369 73 F C -0.565 175.260 175.800 0.042 0.000 1.112 73 F CA -0.613 57.398 58.000 0.018 0.000 1.129 73 F CB 0.607 39.573 39.000 -0.057 0.000 1.360 73 F HN 0.093 nan 8.300 nan 0.000 0.473 74 I N 6.182 126.665 120.570 -0.144 0.000 2.354 74 I HA 0.422 4.610 4.170 0.029 0.000 0.292 74 I C -0.441 175.641 176.117 -0.059 0.000 0.989 74 I CA -0.953 60.335 61.300 -0.020 0.000 1.188 74 I CB 1.287 39.236 38.000 -0.085 0.000 1.342 74 I HN 0.079 nan 8.210 nan 0.000 0.457 75 V N 5.087 125.067 119.914 0.111 0.000 2.495 75 V HA 0.652 4.790 4.120 0.029 0.000 0.298 75 V C 0.114 176.272 176.094 0.107 0.000 1.031 75 V CA -0.340 62.034 62.300 0.123 0.000 0.871 75 V CB 1.907 33.880 31.823 0.251 0.000 0.988 75 V HN 0.913 nan 8.190 nan 0.000 0.432 76 S N 3.660 119.434 115.700 0.123 0.000 2.806 76 S HA 0.788 5.275 4.470 0.029 0.000 0.306 76 S C -1.505 173.113 174.600 0.030 0.000 1.167 76 S CA -0.809 57.452 58.200 0.102 0.000 0.847 76 S CB 2.091 65.383 63.200 0.153 0.000 1.216 76 S HN 0.718 nan 8.310 nan 0.000 0.532 77 K N 1.044 121.376 120.400 -0.113 0.000 2.498 77 K HA 0.433 4.770 4.320 0.029 0.000 0.254 77 K C -1.721 174.732 176.600 -0.245 0.000 0.933 77 K CA -0.762 55.295 56.287 -0.382 0.000 0.806 77 K CB 1.953 34.139 32.500 -0.523 0.000 1.301 77 K HN 0.441 nan 8.250 nan 0.000 0.432 78 L N 3.586 124.523 121.223 -0.477 0.000 2.369 78 L HA 0.206 4.563 4.340 0.029 0.000 0.279 78 L C -0.259 176.735 176.870 0.207 0.000 1.108 78 L CA -0.006 54.757 54.840 -0.130 0.000 0.852 78 L CB 0.160 42.055 42.059 -0.273 0.000 1.169 78 L HN 0.632 nan 8.230 nan 0.000 0.452 79 W N 5.818 127.219 121.300 0.169 0.000 2.161 79 W HA 0.090 4.774 4.660 0.040 0.000 0.344 79 W C 0.758 177.352 176.519 0.124 0.000 1.262 79 W CA -0.914 56.518 57.345 0.144 0.000 1.270 79 W CB 1.299 30.823 29.460 0.108 0.000 1.126 79 W HN 0.649 nan 8.180 nan 0.000 0.598 80 C N 1.362 119.708 119.300 -1.590 0.000 2.419 80 C HA -0.179 4.298 4.460 0.029 0.000 0.283 80 C C 2.415 176.816 174.990 -0.982 0.000 1.373 80 C CA 1.712 59.749 59.018 -1.635 0.000 1.781 80 C CB -1.795 24.237 27.740 -2.846 0.000 1.886 80 C HN 0.729 nan 8.230 nan 0.000 0.520 81 T N -3.283 110.941 114.554 -0.549 0.000 3.129 81 T HA 0.045 4.413 4.350 0.029 0.000 0.251 81 T C 0.506 174.963 174.700 -0.406 0.000 1.117 81 T CA 0.586 62.501 62.100 -0.310 0.000 1.034 81 T CB -0.538 68.239 68.868 -0.151 0.000 0.968 81 T HN 0.627 nan 8.240 nan 0.000 0.526 82 Y N -0.371 119.972 120.300 0.072 0.000 2.706 82 Y HA 0.397 4.964 4.550 0.028 0.000 0.255 82 Y C 1.363 177.363 175.900 0.168 0.000 1.163 82 Y CA -1.044 57.134 58.100 0.130 0.000 1.174 82 Y CB -0.168 38.379 38.460 0.145 0.000 1.200 82 Y HN 0.233 nan 8.280 nan 0.000 0.544 83 H N -0.132 118.962 119.070 0.041 0.000 2.524 83 H HA 0.017 4.583 4.556 0.016 0.000 0.282 83 H C 0.424 175.784 175.328 0.054 0.000 1.016 83 H CA 0.261 56.328 56.048 0.031 0.000 1.270 83 H CB -0.077 29.672 29.762 -0.022 0.000 1.394 83 H HN 0.234 nan 8.280 nan 0.000 0.568 84 E N 0.713 121.015 120.200 0.171 0.000 2.414 84 E HA -0.012 4.355 4.350 0.029 0.000 0.263 84 E C 1.174 177.834 176.600 0.099 0.000 1.000 84 E CA 0.091 56.560 56.400 0.114 0.000 0.914 84 E CB 0.632 30.386 29.700 0.089 0.000 0.948 84 E HN 0.198 nan 8.360 nan 0.000 0.444 85 K N 1.780 122.224 120.400 0.073 0.000 2.097 85 K HA -0.257 4.080 4.320 0.029 0.000 0.214 85 K C 1.757 178.389 176.600 0.053 0.000 1.052 85 K CA 1.849 58.168 56.287 0.053 0.000 0.932 85 K CB -0.259 32.266 32.500 0.041 0.000 0.716 85 K HN 0.681 nan 8.250 nan 0.000 0.455 86 G N -0.229 108.605 108.800 0.058 0.000 2.650 86 G HA2 -0.083 3.894 3.960 0.029 0.000 0.214 86 G HA3 -0.083 3.894 3.960 0.029 0.000 0.214 86 G C 1.160 176.103 174.900 0.072 0.000 1.136 86 G CA 0.257 45.389 45.100 0.054 0.000 0.789 86 G HN 0.133 nan 8.290 nan 0.000 0.536 87 L N -0.164 121.122 121.223 0.105 0.000 2.609 87 L HA 0.161 4.518 4.340 0.029 0.000 0.230 87 L C 2.477 179.434 176.870 0.145 0.000 1.087 87 L CA -0.130 54.804 54.840 0.158 0.000 0.874 87 L CB 0.330 42.538 42.059 0.249 0.000 1.114 87 L HN -0.004 nan 8.230 nan 0.000 0.488 88 V N 0.628 120.608 119.914 0.110 0.000 2.343 88 V HA -0.297 3.840 4.120 0.029 0.000 0.247 88 V C 2.568 178.683 176.094 0.035 0.000 1.051 88 V CA 1.923 64.278 62.300 0.092 0.000 1.036 88 V CB -0.411 31.451 31.823 0.066 0.000 0.654 88 V HN 0.422 nan 8.190 nan 0.000 0.451 89 K N 0.220 120.623 120.400 0.004 0.000 2.057 89 K HA -0.149 4.188 4.320 0.029 0.000 0.207 89 K C 2.136 178.697 176.600 -0.066 0.000 1.049 89 K CA 1.643 57.905 56.287 -0.043 0.000 0.931 89 K CB -0.561 31.917 32.500 -0.036 0.000 0.714 89 K HN 0.501 nan 8.250 nan 0.000 0.440 90 G N 0.152 108.931 108.800 -0.035 0.000 2.422 90 G HA2 -0.207 3.771 3.960 0.029 0.000 0.218 90 G HA3 -0.207 3.771 3.960 0.029 0.000 0.218 90 G C 1.521 176.343 174.900 -0.130 0.000 1.140 90 G CA 0.782 45.849 45.100 -0.054 0.000 0.775 90 G HN 0.422 nan 8.290 nan 0.000 0.545 91 A N -0.061 122.658 122.820 -0.168 0.000 1.898 91 A HA -0.097 4.240 4.320 0.029 0.000 0.216 91 A C 2.563 179.992 177.584 -0.258 0.000 1.181 91 A CA 1.743 53.553 52.037 -0.378 0.000 0.620 91 A CB -1.175 17.528 19.000 -0.496 0.000 0.819 91 A HN 0.484 nan 8.150 nan 0.000 0.442 92 C N -1.123 118.053 119.300 -0.207 0.000 2.429 92 C HA -0.101 4.377 4.460 0.029 0.000 0.277 92 C C 2.793 177.600 174.990 -0.304 0.000 1.262 92 C CA 1.782 60.551 59.018 -0.414 0.000 1.733 92 C CB -0.976 26.433 27.740 -0.552 0.000 2.010 92 C HN 0.687 nan 8.230 nan 0.000 0.483 93 Q N 1.333 121.007 119.800 -0.210 0.000 2.170 93 Q HA -0.171 4.186 4.340 0.029 0.000 0.203 93 Q C 2.109 178.031 176.000 -0.129 0.000 0.976 93 Q CA 2.160 57.872 55.803 -0.152 0.000 0.858 93 Q CB -0.394 28.281 28.738 -0.105 0.000 0.907 93 Q HN 0.683 nan 8.270 nan 0.000 0.433 94 K N -0.934 119.378 120.400 -0.147 0.000 2.057 94 K HA -0.029 4.308 4.320 0.029 0.000 0.206 94 K C 1.934 178.483 176.600 -0.086 0.000 1.050 94 K CA 1.980 58.197 56.287 -0.116 0.000 0.935 94 K CB -0.813 31.583 32.500 -0.174 0.000 0.715 94 K HN 0.206 nan 8.250 nan 0.000 0.439 95 T N 1.161 115.644 114.554 -0.118 0.000 2.746 95 T HA -0.038 4.329 4.350 0.029 0.000 0.267 95 T C 1.627 176.284 174.700 -0.073 0.000 1.039 95 T CA 1.428 63.496 62.100 -0.054 0.000 1.142 95 T CB -0.169 68.673 68.868 -0.044 0.000 0.866 95 T HN 0.129 nan 8.240 nan 0.000 0.444 96 L N 0.536 121.684 121.223 -0.125 0.000 2.056 96 L HA -0.087 4.270 4.340 0.029 0.000 0.207 96 L C 2.841 179.663 176.870 -0.079 0.000 1.078 96 L CA 1.066 55.834 54.840 -0.119 0.000 0.749 96 L CB -0.519 41.456 42.059 -0.140 0.000 0.901 96 L HN 0.274 nan 8.230 nan 0.000 0.433 97 S N -0.337 115.325 115.700 -0.063 0.000 2.368 97 S HA -0.203 4.285 4.470 0.029 0.000 0.225 97 S C 1.626 176.214 174.600 -0.020 0.000 1.030 97 S CA 1.623 59.800 58.200 -0.038 0.000 0.999 97 S CB -0.169 63.013 63.200 -0.029 0.000 0.844 97 S HN 0.390 nan 8.310 nan 0.000 0.459 98 D N 1.121 121.517 120.400 -0.005 0.000 2.144 98 D HA 0.001 4.658 4.640 0.029 0.000 0.200 98 D C 1.745 178.047 176.300 0.004 0.000 0.978 98 D CA 0.878 54.888 54.000 0.018 0.000 0.833 98 D CB -0.301 40.532 40.800 0.055 0.000 0.961 98 D HN 0.398 nan 8.370 nan 0.000 0.470 99 L N -0.112 121.102 121.223 -0.014 0.000 2.554 99 L HA 0.048 4.405 4.340 0.029 0.000 0.226 99 L C 0.335 177.178 176.870 -0.045 0.000 1.137 99 L CA 0.192 55.016 54.840 -0.027 0.000 0.863 99 L CB -0.208 41.825 42.059 -0.042 0.000 0.985 99 L HN -0.038 nan 8.230 nan 0.000 0.451 100 K N 0.683 121.055 120.400 -0.046 0.000 3.150 100 K HA -0.167 4.171 4.320 0.029 0.000 0.267 100 K C -0.690 175.865 176.600 -0.076 0.000 1.028 100 K CA 0.375 56.632 56.287 -0.050 0.000 0.753 100 K CB -1.600 30.879 32.500 -0.035 0.000 1.288 100 K HN 0.251 nan 8.250 nan 0.000 0.473 101 L N -0.170 120.991 121.223 -0.104 0.000 2.323 101 L HA 0.342 4.699 4.340 0.029 0.000 0.265 101 L C 1.069 177.861 176.870 -0.131 0.000 1.012 101 L CA -0.750 53.995 54.840 -0.159 0.000 0.820 101 L CB 1.461 43.379 42.059 -0.234 0.000 1.334 101 L HN 0.171 nan 8.230 nan 0.000 0.427 102 D N -1.204 119.120 120.400 -0.126 0.000 2.407 102 D HA 0.055 4.712 4.640 0.029 0.000 0.208 102 D C -0.391 175.936 176.300 0.045 0.000 1.083 102 D CA 0.314 54.297 54.000 -0.029 0.000 0.844 102 D CB 0.169 40.984 40.800 0.026 0.000 0.967 102 D HN 0.375 nan 8.370 nan 0.000 0.506 103 Y N -1.663 118.569 120.300 -0.113 0.000 2.597 103 Y HA 0.594 5.160 4.550 0.028 0.000 0.340 103 Y C -1.529 174.274 175.900 -0.162 0.000 1.097 103 Y CA -1.649 56.365 58.100 -0.144 0.000 1.037 103 Y CB 1.002 39.378 38.460 -0.139 0.000 1.305 103 Y HN -0.261 nan 8.280 nan 0.000 0.463 104 L N 2.323 123.498 121.223 -0.081 0.000 2.325 104 L HA 0.389 4.746 4.340 0.029 0.000 0.279 104 L C -0.121 176.713 176.870 -0.060 0.000 1.054 104 L CA -0.463 54.287 54.840 -0.150 0.000 0.804 104 L CB 1.524 43.498 42.059 -0.142 0.000 1.200 104 L HN 0.816 nan 8.230 nan 0.000 0.436 105 D N 1.241 121.479 120.400 -0.271 0.000 2.183 105 D HA 0.024 4.682 4.640 0.029 0.000 0.203 105 D C -0.305 175.744 176.300 -0.418 0.000 0.969 105 D CA 1.146 54.839 54.000 -0.513 0.000 0.842 105 D CB 0.286 40.263 40.800 -1.371 0.000 0.957 105 D HN 0.096 nan 8.370 nan 0.000 0.484 106 L N -0.428 120.642 121.223 -0.255 0.000 2.543 106 L HA 0.389 4.747 4.340 0.029 0.000 0.265 106 L C -2.212 174.715 176.870 0.095 0.000 0.945 106 L CA -1.046 53.785 54.840 -0.016 0.000 0.869 106 L CB 1.656 43.795 42.059 0.133 0.000 1.294 106 L HN -0.175 nan 8.230 nan 0.000 0.405 107 Y N 5.100 125.357 120.300 -0.071 0.000 2.350 107 Y HA 0.749 5.315 4.550 0.027 0.000 0.338 107 Y C -1.396 174.471 175.900 -0.054 0.000 0.961 107 Y CA -1.033 57.022 58.100 -0.075 0.000 1.100 107 Y CB 1.534 39.933 38.460 -0.101 0.000 1.179 107 Y HN 0.560 nan 8.280 nan 0.000 0.454 108 L N 6.565 127.599 121.223 -0.315 0.000 2.334 108 L HA 0.532 4.890 4.340 0.029 0.000 0.276 108 L C -0.373 176.282 176.870 -0.359 0.000 1.014 108 L CA -1.051 53.636 54.840 -0.254 0.000 0.815 108 L CB 2.002 43.949 42.059 -0.187 0.000 1.268 108 L HN 0.511 nan 8.230 nan 0.000 0.428 109 I N 1.860 122.320 120.570 -0.183 0.000 2.505 109 I HA -0.067 4.120 4.170 0.029 0.000 0.287 109 I C 1.336 177.470 176.117 0.028 0.000 1.104 109 I CA 0.200 61.449 61.300 -0.085 0.000 1.387 109 I CB 0.418 38.440 38.000 0.038 0.000 1.404 109 I HN 0.737 nan 8.210 nan 0.000 0.528 110 H N 5.746 124.782 119.070 -0.056 0.000 2.353 110 H HA -0.064 4.508 4.556 0.028 0.000 0.300 110 H C -0.327 174.845 175.328 -0.260 0.000 1.090 110 H CA 1.144 57.143 56.048 -0.081 0.000 1.327 110 H CB 0.433 30.274 29.762 0.132 0.000 1.383 110 H HN 0.544 nan 8.280 nan 0.000 0.508 111 W N -1.501 119.843 121.300 0.073 0.000 3.107 111 W HA 0.250 4.924 4.660 0.024 0.000 0.331 111 W C -1.846 174.624 176.519 -0.081 0.000 1.204 111 W CA -2.032 55.266 57.345 -0.079 0.000 1.184 111 W CB 1.339 30.555 29.460 -0.407 0.000 1.421 111 W HN -0.168 nan 8.180 nan 0.000 0.544 112 P HA -0.049 nan 4.420 nan 0.000 0.229 112 P C 0.554 177.728 177.300 -0.211 0.000 1.160 112 P CA 1.009 63.836 63.100 -0.455 0.000 0.777 112 P CB -0.058 31.040 31.700 -1.004 0.000 0.814 113 T N -1.561 112.779 114.554 -0.356 0.000 2.761 113 T HA 0.537 4.905 4.350 0.029 0.000 0.296 113 T C 0.702 174.884 174.700 -0.864 0.000 0.934 113 T CA -0.712 60.968 62.100 -0.700 0.000 1.091 113 T CB 1.043 69.330 68.868 -0.968 0.000 0.896 113 T HN 0.009 nan 8.240 nan 0.000 0.515 114 G N 2.718 111.200 108.800 -0.529 0.000 2.395 114 G HA2 0.571 4.548 3.960 0.029 0.000 0.283 114 G HA3 0.571 4.548 3.960 0.029 0.000 0.283 114 G C -0.976 173.869 174.900 -0.092 0.000 1.178 114 G CA -0.628 44.056 45.100 -0.692 0.000 0.837 114 G HN 0.588 nan 8.290 nan 0.000 0.518 115 F N -0.199 119.546 119.950 -0.342 0.000 2.556 115 F HA 0.503 5.043 4.527 0.021 0.000 0.327 115 F C 0.625 176.346 175.800 -0.132 0.000 1.059 115 F CA -2.126 55.762 58.000 -0.187 0.000 0.953 115 F CB 1.876 40.725 39.000 -0.252 0.000 1.227 115 F HN 0.396 nan 8.300 nan 0.000 0.478 116 K N 4.089 124.562 120.400 0.121 0.000 2.484 116 K HA 0.091 4.428 4.320 0.029 0.000 0.280 116 K C -2.476 174.143 176.600 0.032 0.000 1.013 116 K CA -0.974 55.343 56.287 0.050 0.000 1.029 116 K CB 0.234 32.751 32.500 0.028 0.000 0.902 116 K HN 0.214 nan 8.250 nan 0.000 0.481 117 P HA 0.220 nan 4.420 nan 0.000 0.272 117 P C -0.159 177.133 177.300 -0.012 0.000 1.223 117 P CA -0.100 62.972 63.100 -0.046 0.000 0.784 117 P CB 1.210 32.892 31.700 -0.030 0.000 0.923 118 G N 0.894 109.682 108.800 -0.021 0.000 2.356 118 G HA2 -0.005 3.972 3.960 0.029 0.000 0.288 118 G HA3 -0.005 3.972 3.960 0.029 0.000 0.288 118 G C 0.156 175.071 174.900 0.026 0.000 1.302 118 G CA -0.553 44.555 45.100 0.013 0.000 0.887 118 G HN 0.294 nan 8.290 nan 0.000 0.521 119 K N 0.084 120.495 120.400 0.019 0.000 2.155 119 K HA 0.072 4.409 4.320 0.029 0.000 0.203 119 K C 0.673 177.215 176.600 -0.096 0.000 1.052 119 K CA 0.759 57.038 56.287 -0.014 0.000 0.948 119 K CB 0.060 32.546 32.500 -0.024 0.000 0.728 119 K HN 0.490 nan 8.250 nan 0.000 0.448 120 E N 0.528 120.712 120.200 -0.026 0.000 2.316 120 E HA 0.000 4.368 4.350 0.029 0.000 0.275 120 E C 0.127 176.837 176.600 0.183 0.000 1.029 120 E CA -0.319 56.084 56.400 0.006 0.000 0.871 120 E CB 0.479 30.216 29.700 0.062 0.000 1.022 120 E HN 0.031 nan 8.360 nan 0.000 0.418 121 F N 1.052 121.141 119.950 0.230 0.000 2.367 121 F HA 0.074 4.616 4.527 0.026 0.000 0.298 121 F C 0.741 176.749 175.800 0.348 0.000 1.094 121 F CA 0.398 58.582 58.000 0.306 0.000 1.409 121 F CB 0.118 39.151 39.000 0.055 0.000 1.064 121 F HN 0.338 nan 8.300 nan 0.000 0.528 122 F N 1.847 122.066 119.950 0.448 0.000 2.564 122 F HA 0.341 4.888 4.527 0.034 0.000 0.368 122 F C -2.310 173.505 175.800 0.024 0.000 1.127 122 F CA -2.662 55.453 58.000 0.193 0.000 1.170 122 F CB 0.528 39.605 39.000 0.128 0.000 1.397 122 F HN -0.277 nan 8.300 nan 0.000 0.493 123 P HA 0.169 nan 4.420 nan 0.000 0.271 123 P C -0.717 176.566 177.300 -0.027 0.000 1.220 123 P CA 0.215 63.337 63.100 0.037 0.000 0.768 123 P CB 1.492 33.206 31.700 0.023 0.000 0.848 124 L N 2.802 124.019 121.223 -0.010 0.000 2.342 124 L HA 0.400 4.758 4.340 0.029 0.000 0.271 124 L C 0.813 177.664 176.870 -0.033 0.000 1.008 124 L CA -1.051 53.768 54.840 -0.034 0.000 0.818 124 L CB 1.713 43.760 42.059 -0.021 0.000 1.296 124 L HN 0.366 nan 8.230 nan 0.000 0.427 125 D N -0.496 119.877 120.400 -0.044 0.000 2.451 125 D HA 0.071 4.729 4.640 0.029 0.000 0.259 125 D C 0.506 176.788 176.300 -0.030 0.000 1.201 125 D CA -0.498 53.481 54.000 -0.036 0.000 1.028 125 D CB 0.593 41.368 40.800 -0.042 0.000 1.095 125 D HN 0.524 nan 8.370 nan 0.000 0.539 126 E N -0.967 119.218 120.200 -0.026 0.000 2.409 126 E HA -0.058 4.309 4.350 0.029 0.000 0.198 126 E C 0.699 177.284 176.600 -0.025 0.000 1.024 126 E CA 0.763 57.150 56.400 -0.022 0.000 0.861 126 E CB -0.096 29.593 29.700 -0.018 0.000 0.788 126 E HN 0.334 nan 8.360 nan 0.000 0.521 127 S N -0.559 115.122 115.700 -0.031 0.000 2.572 127 S HA 0.279 4.766 4.470 0.029 0.000 0.228 127 S C 1.172 175.748 174.600 -0.040 0.000 0.963 127 S CA 0.185 58.365 58.200 -0.033 0.000 0.939 127 S CB 1.123 64.302 63.200 -0.034 0.000 0.804 127 S HN 0.443 nan 8.310 nan 0.000 0.480 128 G N 2.266 111.040 108.800 -0.044 0.000 2.157 128 G HA2 -0.214 3.763 3.960 0.029 0.000 0.239 128 G HA3 -0.214 3.763 3.960 0.029 0.000 0.239 128 G C -0.269 174.590 174.900 -0.069 0.000 0.982 128 G CA -0.587 44.481 45.100 -0.053 0.000 0.650 128 G HN 0.478 nan 8.290 nan 0.000 0.527 129 N N 0.064 118.722 118.700 -0.069 0.000 2.524 129 N HA 0.394 5.151 4.740 0.029 0.000 0.283 129 N C 0.270 175.717 175.510 -0.105 0.000 1.142 129 N CA -0.213 52.786 53.050 -0.085 0.000 0.984 129 N CB 2.385 40.825 38.487 -0.078 0.000 1.155 129 N HN 0.138 nan 8.380 nan 0.000 0.467 130 V N 2.162 121.988 119.914 -0.146 0.000 2.655 130 V HA 0.013 4.151 4.120 0.029 0.000 0.300 130 V C -0.059 175.913 176.094 -0.204 0.000 1.044 130 V CA -0.248 61.900 62.300 -0.254 0.000 1.095 130 V CB 0.916 32.425 31.823 -0.524 0.000 0.952 130 V HN 0.295 nan 8.190 nan 0.000 0.485 131 V N 9.936 129.738 119.914 -0.187 0.000 2.408 131 V HA 0.279 4.416 4.120 0.029 0.000 0.267 131 V C -1.999 174.060 176.094 -0.058 0.000 1.047 131 V CA -1.289 60.950 62.300 -0.102 0.000 0.937 131 V CB 0.877 32.664 31.823 -0.060 0.000 0.999 131 V HN 0.845 nan 8.190 nan 0.000 0.472 132 P HA 0.204 nan 4.420 nan 0.000 0.274 132 P C -0.340 176.985 177.300 0.041 0.000 1.256 132 P CA -0.259 62.859 63.100 0.031 0.000 0.795 132 P CB 0.651 32.201 31.700 -0.249 0.000 1.038 133 S N 0.221 115.978 115.700 0.095 0.000 2.541 133 S HA 0.210 4.697 4.470 0.029 0.000 0.283 133 S C 0.637 175.258 174.600 0.036 0.000 1.196 133 S CA -0.511 57.722 58.200 0.055 0.000 1.062 133 S CB 0.045 63.277 63.200 0.054 0.000 1.009 133 S HN 0.454 nan 8.310 nan 0.000 0.502 134 D N 2.408 122.822 120.400 0.023 0.000 2.349 134 D HA 0.031 4.689 4.640 0.029 0.000 0.224 134 D C 0.382 176.707 176.300 0.042 0.000 1.029 134 D CA 0.148 54.158 54.000 0.017 0.000 0.879 134 D CB -0.592 40.212 40.800 0.006 0.000 0.906 134 D HN 0.374 nan 8.370 nan 0.000 0.528 135 T N 1.256 115.849 114.554 0.065 0.000 2.888 135 T HA 0.204 4.572 4.350 0.029 0.000 0.301 135 T C 0.273 175.034 174.700 0.101 0.000 1.001 135 T CA -0.323 61.828 62.100 0.084 0.000 1.147 135 T CB 0.264 69.198 68.868 0.109 0.000 0.931 135 T HN 0.477 nan 8.240 nan 0.000 0.541 136 N N 2.106 120.857 118.700 0.085 0.000 2.485 136 N HA 0.362 5.120 4.740 0.029 0.000 0.280 136 N C 0.901 176.478 175.510 0.112 0.000 1.205 136 N CA -0.856 52.249 53.050 0.092 0.000 0.959 136 N CB 0.550 39.074 38.487 0.062 0.000 1.206 136 N HN 0.315 nan 8.380 nan 0.000 0.545 137 I N 0.127 120.765 120.570 0.112 0.000 2.454 137 I HA -0.074 4.114 4.170 0.029 0.000 0.254 137 I C 1.497 177.719 176.117 0.174 0.000 1.156 137 I CA 1.028 62.411 61.300 0.139 0.000 1.433 137 I CB -0.327 37.740 38.000 0.113 0.000 1.082 137 I HN 0.641 nan 8.210 nan 0.000 0.432 138 L N -0.427 120.877 121.223 0.136 0.000 2.093 138 L HA -0.171 4.186 4.340 0.029 0.000 0.208 138 L C 1.954 178.930 176.870 0.176 0.000 1.085 138 L CA 1.101 56.037 54.840 0.159 0.000 0.755 138 L CB -0.806 41.311 42.059 0.097 0.000 0.904 138 L HN 0.205 nan 8.230 nan 0.000 0.435 139 D N -0.601 119.873 120.400 0.123 0.000 2.149 139 D HA -0.113 4.544 4.640 0.029 0.000 0.201 139 D C 2.176 178.531 176.300 0.090 0.000 0.972 139 D CA 1.325 55.383 54.000 0.096 0.000 0.835 139 D CB -0.105 40.739 40.800 0.073 0.000 0.966 139 D HN 0.211 nan 8.370 nan 0.000 0.476 140 T N 0.430 115.041 114.554 0.096 0.000 2.684 140 T HA -0.184 4.184 4.350 0.029 0.000 0.267 140 T C 1.653 176.400 174.700 0.079 0.000 1.036 140 T CA 0.810 62.936 62.100 0.044 0.000 1.148 140 T CB -0.347 68.484 68.868 -0.062 0.000 0.863 140 T HN 0.376 nan 8.240 nan 0.000 0.436 141 W N 1.821 123.111 121.300 -0.016 0.000 2.338 141 W HA -0.175 4.496 4.660 0.018 0.000 0.304 141 W C 2.549 179.076 176.519 0.014 0.000 1.212 141 W CA 1.244 58.586 57.345 -0.005 0.000 1.264 141 W CB -0.366 29.099 29.460 0.009 0.000 1.142 141 W HN 0.309 nan 8.180 nan 0.000 0.512 142 A N 0.675 123.526 122.820 0.051 0.000 1.933 142 A HA -0.074 4.264 4.320 0.029 0.000 0.218 142 A C 2.101 179.620 177.584 -0.108 0.000 1.175 142 A CA 2.352 54.365 52.037 -0.041 0.000 0.628 142 A CB -1.221 17.800 19.000 0.035 0.000 0.814 142 A HN 0.301 nan 8.150 nan 0.000 0.444 143 A N -0.713 122.063 122.820 -0.074 0.000 1.930 143 A HA -0.098 4.240 4.320 0.029 0.000 0.217 143 A C 2.163 179.666 177.584 -0.134 0.000 1.175 143 A CA 1.788 53.782 52.037 -0.071 0.000 0.627 143 A CB -0.472 18.514 19.000 -0.024 0.000 0.815 143 A HN 0.441 nan 8.150 nan 0.000 0.443 144 M N -0.336 119.116 119.600 -0.246 0.000 2.117 144 M HA -0.163 4.334 4.480 0.029 0.000 0.262 144 M C 1.862 177.934 176.300 -0.380 0.000 1.065 144 M CA 1.526 56.616 55.300 -0.350 0.000 1.114 144 M CB -1.419 30.806 32.600 -0.625 0.000 1.361 144 M HN 0.537 nan 8.290 nan 0.000 0.408 145 E N 0.248 120.189 120.200 -0.432 0.000 2.118 145 E HA -0.202 4.165 4.350 0.029 0.000 0.195 145 E C 1.883 178.460 176.600 -0.038 0.000 0.992 145 E CA 1.106 57.408 56.400 -0.163 0.000 0.804 145 E CB -0.136 29.502 29.700 -0.103 0.000 0.741 145 E HN 0.592 nan 8.360 nan 0.000 0.458 146 E N 0.473 120.627 120.200 -0.075 0.000 2.204 146 E HA -0.159 4.208 4.350 0.029 0.000 0.195 146 E C 2.061 178.626 176.600 -0.059 0.000 0.990 146 E CA 0.585 56.960 56.400 -0.040 0.000 0.821 146 E CB -0.010 29.665 29.700 -0.042 0.000 0.750 146 E HN 0.277 nan 8.360 nan 0.000 0.477 147 L N 0.216 121.382 121.223 -0.095 0.000 2.141 147 L HA -0.142 4.215 4.340 0.029 0.000 0.209 147 L C 2.360 179.154 176.870 -0.127 0.000 1.094 147 L CA 0.464 55.237 54.840 -0.111 0.000 0.763 147 L CB -0.336 41.647 42.059 -0.126 0.000 0.908 147 L HN 0.041 nan 8.230 nan 0.000 0.437 148 V N -0.278 119.544 119.914 -0.153 0.000 2.295 148 V HA -0.277 3.861 4.120 0.029 0.000 0.246 148 V C 1.843 177.853 176.094 -0.141 0.000 1.049 148 V CA 1.873 64.042 62.300 -0.218 0.000 1.024 148 V CB -0.464 31.095 31.823 -0.440 0.000 0.648 148 V HN 0.428 nan 8.190 nan 0.000 0.447 149 D N -0.403 119.968 120.400 -0.048 0.000 2.371 149 D HA -0.072 4.585 4.640 0.029 0.000 0.221 149 D C 1.854 178.134 176.300 -0.032 0.000 0.986 149 D CA 0.659 54.657 54.000 -0.002 0.000 0.899 149 D CB 0.061 40.895 40.800 0.056 0.000 0.902 149 D HN 0.591 nan 8.370 nan 0.000 0.530 150 E N -0.841 119.326 120.200 -0.054 0.000 2.476 150 E HA 0.237 4.605 4.350 0.029 0.000 0.199 150 E C 1.178 177.736 176.600 -0.069 0.000 1.021 150 E CA 0.199 56.566 56.400 -0.055 0.000 0.907 150 E CB 0.917 30.583 29.700 -0.056 0.000 0.974 150 E HN 0.180 nan 8.360 nan 0.000 0.489 151 G N 1.175 109.921 108.800 -0.090 0.000 2.175 151 G HA2 -0.289 3.689 3.960 0.029 0.000 0.244 151 G HA3 -0.289 3.689 3.960 0.029 0.000 0.244 151 G C 0.893 175.740 174.900 -0.087 0.000 0.982 151 G CA 0.239 45.279 45.100 -0.100 0.000 0.641 151 G HN 0.255 nan 8.290 nan 0.000 0.527 152 L N -0.064 121.103 121.223 -0.094 0.000 2.270 152 L HA 0.307 4.665 4.340 0.029 0.000 0.210 152 L C 1.376 178.192 176.870 -0.090 0.000 1.104 152 L CA 1.448 56.231 54.840 -0.095 0.000 0.804 152 L CB -0.018 41.953 42.059 -0.146 0.000 0.937 152 L HN 0.549 nan 8.230 nan 0.000 0.450 153 V N -4.749 115.098 119.914 -0.113 0.000 2.841 153 V HA 0.383 4.520 4.120 0.029 0.000 0.310 153 V C 0.332 176.348 176.094 -0.129 0.000 1.090 153 V CA -0.928 61.312 62.300 -0.100 0.000 0.930 153 V CB 2.236 33.985 31.823 -0.122 0.000 1.014 153 V HN -0.051 nan 8.190 nan 0.000 0.425 154 K N 2.207 122.540 120.400 -0.111 0.000 2.314 154 K HA 0.552 4.890 4.320 0.029 0.000 0.198 154 K C 0.580 177.088 176.600 -0.152 0.000 1.045 154 K CA 1.308 57.497 56.287 -0.164 0.000 0.988 154 K CB 0.760 33.163 32.500 -0.162 0.000 0.783 154 K HN 1.125 nan 8.250 nan 0.000 0.484 155 A N 1.335 124.091 122.820 -0.107 0.000 2.572 155 A HA 0.700 5.038 4.320 0.029 0.000 0.295 155 A C -0.834 176.729 177.584 -0.036 0.000 1.072 155 A CA -0.918 51.080 52.037 -0.066 0.000 0.691 155 A CB 1.257 20.272 19.000 0.024 0.000 1.291 155 A HN 0.179 nan 8.150 nan 0.000 0.404 156 I N -1.133 119.426 120.570 -0.017 0.000 2.892 156 I HA 1.000 5.188 4.170 0.029 0.000 0.306 156 I C 0.184 176.410 176.117 0.182 0.000 1.078 156 I CA -0.841 60.460 61.300 0.003 0.000 1.032 156 I CB 2.302 40.156 38.000 -0.243 0.000 1.229 156 I HN 0.937 nan 8.210 nan 0.000 0.435 157 G N 3.401 112.311 108.800 0.182 0.000 2.706 157 G HA2 0.725 4.703 3.960 0.029 0.000 0.307 157 G HA3 0.725 4.703 3.960 0.029 0.000 0.307 157 G C -1.307 173.620 174.900 0.046 0.000 1.307 157 G CA -0.795 44.410 45.100 0.176 0.000 0.790 157 G HN 0.985 nan 8.290 nan 0.000 0.503 158 I N -2.867 117.585 120.570 -0.197 0.000 3.174 158 I HA 0.898 5.086 4.170 0.029 0.000 0.313 158 I C -0.963 174.982 176.117 -0.287 0.000 1.155 158 I CA -1.088 59.916 61.300 -0.494 0.000 0.977 158 I CB 2.193 39.382 38.000 -1.352 0.000 1.248 158 I HN 0.652 nan 8.210 nan 0.000 0.453 159 S N 2.002 117.607 115.700 -0.158 0.000 2.546 159 S HA 0.419 4.907 4.470 0.029 0.000 0.272 159 S C -0.307 174.321 174.600 0.048 0.000 1.140 159 S CA -0.483 57.691 58.200 -0.043 0.000 0.920 159 S CB 0.910 64.038 63.200 -0.121 0.000 1.083 159 S HN 0.921 nan 8.310 nan 0.000 0.476 160 N N 1.252 119.961 118.700 0.015 0.000 2.714 160 N HA -0.155 4.602 4.740 0.029 0.000 0.250 160 N C -1.173 174.408 175.510 0.119 0.000 1.117 160 N CA 0.894 53.940 53.050 -0.008 0.000 0.719 160 N CB -1.372 36.754 38.487 -0.601 0.000 1.081 160 N HN 0.452 nan 8.380 nan 0.000 0.557 161 F N 1.799 121.705 119.950 -0.073 0.000 2.411 161 F HA 0.242 4.785 4.527 0.026 0.000 0.350 161 F C 1.423 177.214 175.800 -0.014 0.000 1.114 161 F CA -1.234 56.725 58.000 -0.069 0.000 1.135 161 F CB 0.612 39.567 39.000 -0.075 0.000 1.120 161 F HN 0.083 nan 8.300 nan 0.000 0.495 162 N N 1.220 119.950 118.700 0.050 0.000 2.379 162 N HA 0.039 4.796 4.740 0.029 0.000 0.260 162 N C 0.930 176.431 175.510 -0.014 0.000 1.254 162 N CA -0.087 52.989 53.050 0.043 0.000 0.958 162 N CB -0.036 38.432 38.487 -0.032 0.000 1.208 162 N HN 0.706 nan 8.380 nan 0.000 0.532 163 H N -1.188 117.744 119.070 -0.230 0.000 2.457 163 H HA 0.102 4.677 4.556 0.032 0.000 0.294 163 H C 1.306 176.415 175.328 -0.364 0.000 1.064 163 H CA 1.113 56.950 56.048 -0.350 0.000 1.330 163 H CB -0.059 29.271 29.762 -0.721 0.000 1.395 163 H HN 0.406 nan 8.280 nan 0.000 0.541 164 L N 0.154 120.822 121.223 -0.925 0.000 2.156 164 L HA -0.103 4.254 4.340 0.029 0.000 0.208 164 L C 2.329 179.022 176.870 -0.296 0.000 1.095 164 L CA 1.258 55.700 54.840 -0.664 0.000 0.770 164 L CB -0.387 41.344 42.059 -0.546 0.000 0.914 164 L HN 0.473 nan 8.230 nan 0.000 0.439 165 Q N -0.726 118.954 119.800 -0.201 0.000 2.137 165 Q HA -0.117 4.241 4.340 0.029 0.000 0.198 165 Q C 2.352 178.418 176.000 0.110 0.000 0.960 165 Q CA 0.961 56.723 55.803 -0.069 0.000 0.847 165 Q CB -0.028 28.600 28.738 -0.183 0.000 0.915 165 Q HN 0.290 nan 8.270 nan 0.000 0.448 166 V N 1.449 121.445 119.914 0.137 0.000 2.287 166 V HA -0.314 3.823 4.120 0.029 0.000 0.248 166 V C 2.197 178.339 176.094 0.080 0.000 1.053 166 V CA 2.255 64.633 62.300 0.130 0.000 1.027 166 V CB -0.576 31.396 31.823 0.249 0.000 0.646 166 V HN 0.428 nan 8.190 nan 0.000 0.447 167 E N -0.528 119.718 120.200 0.077 0.000 2.085 167 E HA -0.249 4.119 4.350 0.029 0.000 0.194 167 E C 2.326 178.919 176.600 -0.012 0.000 0.994 167 E CA 1.461 57.900 56.400 0.064 0.000 0.801 167 E CB -0.086 29.586 29.700 -0.046 0.000 0.743 167 E HN 0.389 nan 8.360 nan 0.000 0.453 168 M N 0.523 120.096 119.600 -0.046 0.000 2.108 168 M HA -0.195 4.303 4.480 0.029 0.000 0.261 168 M C 2.305 178.569 176.300 -0.061 0.000 1.066 168 M CA 1.165 56.438 55.300 -0.045 0.000 1.107 168 M CB -0.711 31.863 32.600 -0.043 0.000 1.356 168 M HN 0.273 nan 8.290 nan 0.000 0.406 169 I N 0.143 120.649 120.570 -0.106 0.000 2.179 169 I HA -0.256 3.932 4.170 0.029 0.000 0.242 169 I C 2.460 178.443 176.117 -0.223 0.000 1.088 169 I CA 1.288 62.427 61.300 -0.268 0.000 1.357 169 I CB -1.210 36.451 38.000 -0.566 0.000 1.051 169 I HN 0.303 nan 8.210 nan 0.000 0.409 170 L N 0.629 121.764 121.223 -0.147 0.000 2.191 170 L HA -0.193 4.165 4.340 0.029 0.000 0.212 170 L C 1.528 178.371 176.870 -0.045 0.000 1.103 170 L CA 1.096 55.883 54.840 -0.089 0.000 0.769 170 L CB -0.532 41.506 42.059 -0.035 0.000 0.908 170 L HN 0.318 nan 8.230 nan 0.000 0.438 171 N N -0.210 118.470 118.700 -0.034 0.000 2.280 171 N HA 0.002 4.759 4.740 0.029 0.000 0.192 171 N C 0.370 175.873 175.510 -0.013 0.000 1.109 171 N CA 0.121 53.162 53.050 -0.014 0.000 0.855 171 N CB 0.175 38.658 38.487 -0.006 0.000 0.974 171 N HN 0.226 nan 8.380 nan 0.000 0.482 172 K N 2.476 122.863 120.400 -0.022 0.000 2.491 172 K HA 0.021 4.358 4.320 0.029 0.000 0.279 172 K C -2.398 174.212 176.600 0.018 0.000 1.026 172 K CA -0.928 55.362 56.287 0.005 0.000 1.070 172 K CB 0.383 32.897 32.500 0.023 0.000 0.887 172 K HN -0.119 nan 8.250 nan 0.000 0.481 173 P HA -0.011 nan 4.420 nan 0.000 0.263 173 P C 0.072 177.385 177.300 0.022 0.000 1.195 173 P CA 0.854 63.964 63.100 0.017 0.000 0.762 173 P CB 0.678 32.388 31.700 0.016 0.000 0.799 174 G N 2.233 111.040 108.800 0.011 0.000 2.143 174 G HA2 -0.278 3.700 3.960 0.029 0.000 0.248 174 G HA3 -0.278 3.700 3.960 0.029 0.000 0.248 174 G C 0.007 174.913 174.900 0.010 0.000 0.991 174 G CA -0.311 44.792 45.100 0.004 0.000 0.689 174 G HN 0.606 nan 8.290 nan 0.000 0.522 175 L N 0.119 121.358 121.223 0.028 0.000 2.578 175 L HA 0.413 4.771 4.340 0.029 0.000 0.279 175 L C 1.458 178.323 176.870 -0.009 0.000 1.227 175 L CA 1.766 56.642 54.840 0.061 0.000 0.900 175 L CB 0.599 42.691 42.059 0.054 0.000 1.144 175 L HN 0.277 nan 8.230 nan 0.000 0.496 176 K N 3.332 123.701 120.400 -0.052 0.000 2.262 176 K HA 0.121 4.459 4.320 0.029 0.000 0.200 176 K C -0.654 175.637 176.600 -0.515 0.000 1.058 176 K CA 0.244 56.324 56.287 -0.344 0.000 0.974 176 K CB 0.291 32.480 32.500 -0.517 0.000 0.910 176 K HN 0.587 nan 8.250 nan 0.000 0.484 177 Y N 1.466 121.873 120.300 0.178 0.000 2.391 177 Y HA 0.346 4.913 4.550 0.027 0.000 0.341 177 Y C -0.655 175.454 175.900 0.349 0.000 0.965 177 Y CA -1.201 57.014 58.100 0.191 0.000 1.067 177 Y CB 1.563 40.090 38.460 0.112 0.000 1.199 177 Y HN -0.232 nan 8.280 nan 0.000 0.450 178 K N 4.155 124.759 120.400 0.340 0.000 2.258 178 K HA 0.250 4.587 4.320 0.029 0.000 0.264 178 K C -2.505 174.271 176.600 0.294 0.000 1.007 178 K CA -1.641 54.768 56.287 0.203 0.000 0.941 178 K CB 0.043 32.587 32.500 0.074 0.000 0.966 178 K HN 0.302 nan 8.250 nan 0.000 0.480 179 P HA -0.058 nan 4.420 nan 0.000 0.268 179 P C -0.498 176.846 177.300 0.072 0.000 1.204 179 P CA 0.216 63.371 63.100 0.093 0.000 0.768 179 P CB 1.012 32.541 31.700 -0.286 0.000 0.842 180 A N 3.364 126.252 122.820 0.113 0.000 1.984 180 A HA 0.177 4.515 4.320 0.029 0.000 0.214 180 A C 0.735 178.332 177.584 0.022 0.000 1.173 180 A CA 1.139 53.213 52.037 0.062 0.000 0.673 180 A CB 0.047 19.096 19.000 0.081 0.000 0.830 180 A HN 0.429 nan 8.150 nan 0.000 0.453 181 V N 0.057 119.980 119.914 0.016 0.000 2.841 181 V HA 0.299 4.436 4.120 0.029 0.000 0.310 181 V C -0.951 175.116 176.094 -0.045 0.000 1.090 181 V CA -0.924 61.373 62.300 -0.005 0.000 0.930 181 V CB 1.959 33.798 31.823 0.026 0.000 1.014 181 V HN 0.501 nan 8.190 nan 0.000 0.425 182 N N 2.784 121.458 118.700 -0.044 0.000 2.479 182 N HA 0.370 5.127 4.740 0.029 0.000 0.261 182 N C -0.847 174.661 175.510 -0.004 0.000 0.979 182 N CA -0.432 52.586 53.050 -0.052 0.000 0.930 182 N CB 1.459 39.925 38.487 -0.033 0.000 1.172 182 N HN 0.798 nan 8.380 nan 0.000 0.499 183 Q N 5.673 125.481 119.800 0.013 0.000 2.303 183 Q HA 0.443 4.801 4.340 0.029 0.000 0.257 183 Q C -0.879 175.190 176.000 0.114 0.000 0.941 183 Q CA -0.565 55.286 55.803 0.080 0.000 0.931 183 Q CB 0.781 29.585 28.738 0.111 0.000 1.215 183 Q HN 0.681 nan 8.270 nan 0.000 0.437 184 I N -0.244 120.331 120.570 0.009 0.000 2.894 184 I HA 0.525 4.712 4.170 0.029 0.000 0.302 184 I C -0.734 174.947 176.117 -0.727 0.000 1.188 184 I CA -1.205 59.964 61.300 -0.219 0.000 1.014 184 I CB 2.119 40.054 38.000 -0.107 0.000 1.242 184 I HN 0.556 nan 8.210 nan 0.000 0.430 185 E N 2.732 122.178 120.200 -1.256 0.000 2.414 185 E HA 0.248 4.615 4.350 0.029 0.000 0.263 185 E C -1.434 174.865 176.600 -0.502 0.000 1.000 185 E CA -0.011 55.724 56.400 -1.108 0.000 0.914 185 E CB 0.934 30.232 29.700 -0.670 0.000 0.948 185 E HN 0.725 nan 8.360 nan 0.000 0.444 186 C N 5.525 124.628 119.300 -0.329 0.000 2.871 186 C HA 0.566 5.043 4.460 0.029 0.000 0.378 186 C C -1.776 173.141 174.990 -0.122 0.000 1.052 186 C CA -0.402 58.444 59.018 -0.285 0.000 1.250 186 C CB 0.006 27.632 27.740 -0.189 0.000 1.689 186 C HN 1.037 nan 8.230 nan 0.000 0.506 187 H N 2.358 121.503 119.070 0.124 0.000 2.932 187 H HA 0.498 5.071 4.556 0.029 0.000 0.307 187 H C -2.960 172.537 175.328 0.281 0.000 1.391 187 H CA -1.380 54.792 56.048 0.208 0.000 1.130 187 H CB -0.028 29.827 29.762 0.155 0.000 1.836 187 H HN 0.074 nan 8.280 nan 0.000 0.522 188 P HA -0.135 nan 4.420 nan 0.000 0.221 188 P C 0.349 177.904 177.300 0.424 0.000 1.145 188 P CA 1.375 64.638 63.100 0.272 0.000 0.795 188 P CB -0.005 31.691 31.700 -0.007 0.000 0.775 189 Y N -1.953 118.650 120.300 0.505 0.000 2.546 189 Y HA 0.300 4.867 4.550 0.029 0.000 0.287 189 Y C 1.052 177.192 175.900 0.400 0.000 1.158 189 Y CA -0.414 57.965 58.100 0.465 0.000 1.307 189 Y CB -0.370 38.394 38.460 0.507 0.000 1.036 189 Y HN -0.108 nan 8.280 nan 0.000 0.532 190 L N 0.365 121.759 121.223 0.284 0.000 2.457 190 L HA 0.270 4.627 4.340 0.029 0.000 0.259 190 L C 0.893 177.708 176.870 -0.092 0.000 1.377 190 L CA 0.058 54.889 54.840 -0.015 0.000 0.887 190 L CB 0.280 42.189 42.059 -0.250 0.000 1.085 190 L HN 0.062 nan 8.230 nan 0.000 0.509 191 T N -2.118 112.460 114.554 0.039 0.000 3.043 191 T HA 0.002 4.369 4.350 0.029 0.000 0.263 191 T C 0.721 175.399 174.700 -0.036 0.000 1.094 191 T CA 0.531 62.657 62.100 0.042 0.000 1.127 191 T CB -0.126 68.810 68.868 0.114 0.000 0.905 191 T HN 0.537 nan 8.240 nan 0.000 0.490 192 Q N 0.399 120.172 119.800 -0.045 0.000 2.481 192 Q HA -0.222 4.135 4.340 0.029 0.000 0.272 192 Q C 0.777 176.735 176.000 -0.070 0.000 1.157 192 Q CA 0.984 56.754 55.803 -0.056 0.000 0.935 192 Q CB -1.738 26.955 28.738 -0.074 0.000 1.338 192 Q HN 0.761 nan 8.270 nan 0.000 0.494 193 E N 0.610 120.759 120.200 -0.084 0.000 2.085 193 E HA -0.175 4.193 4.350 0.029 0.000 0.194 193 E C 1.614 178.120 176.600 -0.156 0.000 0.994 193 E CA 1.063 57.401 56.400 -0.103 0.000 0.801 193 E CB 0.040 29.686 29.700 -0.091 0.000 0.743 193 E HN 0.442 nan 8.360 nan 0.000 0.453 194 K N 0.509 120.739 120.400 -0.284 0.000 2.025 194 K HA -0.131 4.206 4.320 0.029 0.000 0.207 194 K C 2.287 178.724 176.600 -0.271 0.000 1.049 194 K CA 0.715 56.666 56.287 -0.560 0.000 0.933 194 K CB -0.280 31.380 32.500 -1.400 0.000 0.714 194 K HN 0.046 nan 8.250 nan 0.000 0.438 195 L N 1.741 122.961 121.223 -0.005 0.000 2.093 195 L HA -0.080 4.278 4.340 0.029 0.000 0.208 195 L C 2.006 178.990 176.870 0.190 0.000 1.085 195 L CA 1.344 56.374 54.840 0.316 0.000 0.755 195 L CB -0.273 41.970 42.059 0.308 0.000 0.904 195 L HN 0.115 nan 8.230 nan 0.000 0.435 196 I N -0.784 119.820 120.570 0.057 0.000 2.226 196 I HA -0.300 3.888 4.170 0.029 0.000 0.245 196 I C 2.503 178.632 176.117 0.020 0.000 1.100 196 I CA 1.355 62.666 61.300 0.018 0.000 1.374 196 I CB -0.257 37.717 38.000 -0.044 0.000 1.057 196 I HN 0.391 nan 8.210 nan 0.000 0.413 197 Q N 0.665 120.471 119.800 0.009 0.000 2.124 197 Q HA -0.288 4.069 4.340 0.029 0.000 0.202 197 Q C 2.102 178.139 176.000 0.061 0.000 0.977 197 Q CA 1.975 57.782 55.803 0.007 0.000 0.850 197 Q CB -0.676 28.049 28.738 -0.022 0.000 0.901 197 Q HN 0.581 nan 8.270 nan 0.000 0.429 198 Y N -0.333 119.984 120.300 0.028 0.000 2.163 198 Y HA -0.210 4.356 4.550 0.028 0.000 0.288 198 Y C 2.196 178.128 175.900 0.054 0.000 1.136 198 Y CA 1.679 59.825 58.100 0.076 0.000 1.147 198 Y CB -0.707 37.865 38.460 0.187 0.000 0.987 198 Y HN 0.286 nan 8.280 nan 0.000 0.509 199 C N 0.671 119.979 119.300 0.012 0.000 2.432 199 C HA -0.222 4.256 4.460 0.029 0.000 0.277 199 C C 2.639 177.542 174.990 -0.145 0.000 1.249 199 C CA 1.527 60.482 59.018 -0.106 0.000 1.725 199 C CB -1.213 26.533 27.740 0.011 0.000 2.028 199 C HN 0.628 nan 8.230 nan 0.000 0.477 200 Q N 0.922 120.671 119.800 -0.086 0.000 2.124 200 Q HA -0.174 4.183 4.340 0.029 0.000 0.202 200 Q C 2.395 178.333 176.000 -0.103 0.000 0.977 200 Q CA 1.956 57.710 55.803 -0.082 0.000 0.850 200 Q CB -0.313 28.388 28.738 -0.060 0.000 0.901 200 Q HN 0.863 nan 8.270 nan 0.000 0.429 201 S N 0.344 115.970 115.700 -0.123 0.000 2.442 201 S HA -0.068 4.419 4.470 0.029 0.000 0.236 201 S C 1.513 176.017 174.600 -0.159 0.000 1.007 201 S CA 0.746 58.874 58.200 -0.119 0.000 0.965 201 S CB 0.095 63.239 63.200 -0.094 0.000 0.773 201 S HN 0.118 nan 8.310 nan 0.000 0.504 202 K N 0.702 120.958 120.400 -0.241 0.000 2.387 202 K HA 0.300 4.637 4.320 0.029 0.000 0.198 202 K C 1.277 177.794 176.600 -0.138 0.000 1.022 202 K CA 0.543 56.696 56.287 -0.223 0.000 1.128 202 K CB -0.101 32.182 32.500 -0.363 0.000 0.853 202 K HN 0.578 nan 8.250 nan 0.000 0.523 203 G N 1.921 110.656 108.800 -0.108 0.000 2.136 203 G HA2 -0.255 3.722 3.960 0.029 0.000 0.242 203 G HA3 -0.255 3.722 3.960 0.029 0.000 0.242 203 G C 0.074 174.936 174.900 -0.063 0.000 0.989 203 G CA -0.109 44.949 45.100 -0.070 0.000 0.682 203 G HN 0.306 nan 8.290 nan 0.000 0.522 204 I N 1.181 121.701 120.570 -0.083 0.000 2.315 204 I HA 0.347 4.535 4.170 0.029 0.000 0.291 204 I C 0.852 176.936 176.117 -0.054 0.000 1.006 204 I CA -0.939 60.321 61.300 -0.067 0.000 1.265 204 I CB 1.525 39.472 38.000 -0.087 0.000 1.387 204 I HN -0.116 nan 8.210 nan 0.000 0.475 205 V N 7.645 127.535 119.914 -0.041 0.000 2.686 205 V HA 0.162 4.300 4.120 0.029 0.000 0.295 205 V C 0.289 176.364 176.094 -0.032 0.000 1.055 205 V CA -0.401 61.875 62.300 -0.041 0.000 1.050 205 V CB 1.639 33.435 31.823 -0.044 0.000 0.984 205 V HN 0.371 nan 8.190 nan 0.000 0.482 206 V N 3.998 123.891 119.914 -0.035 0.000 2.435 206 V HA 0.392 4.529 4.120 0.029 0.000 0.290 206 V C 0.276 176.361 176.094 -0.015 0.000 1.030 206 V CA -0.368 61.917 62.300 -0.024 0.000 0.881 206 V CB 1.975 33.778 31.823 -0.034 0.000 0.983 206 V HN 0.968 nan 8.190 nan 0.000 0.445 207 T N 4.253 118.816 114.554 0.015 0.000 2.771 207 T HA 0.591 4.958 4.350 0.029 0.000 0.281 207 T C 0.134 174.861 174.700 0.046 0.000 0.982 207 T CA -0.232 61.900 62.100 0.053 0.000 0.978 207 T CB 1.387 70.325 68.868 0.115 0.000 0.930 207 T HN 0.879 nan 8.240 nan 0.000 0.447 208 A N 3.993 126.831 122.820 0.031 0.000 2.302 208 A HA 0.593 4.930 4.320 0.029 0.000 0.295 208 A C -0.277 177.385 177.584 0.131 0.000 1.235 208 A CA -0.629 51.416 52.037 0.012 0.000 0.876 208 A CB -0.358 18.628 19.000 -0.023 0.000 1.133 208 A HN 0.817 nan 8.150 nan 0.000 0.533 209 Y N 1.001 121.357 120.300 0.094 0.000 2.458 209 Y HA 0.571 5.137 4.550 0.028 0.000 0.322 209 Y C 0.605 176.626 175.900 0.202 0.000 1.259 209 Y CA -1.450 56.736 58.100 0.143 0.000 1.302 209 Y CB 0.298 38.844 38.460 0.144 0.000 1.314 209 Y HN 0.743 nan 8.280 nan 0.000 0.509 210 S N 1.312 117.352 115.700 0.566 0.000 3.559 210 S HA -0.131 4.356 4.470 0.029 0.000 0.369 210 S C -1.734 173.076 174.600 0.350 0.000 0.987 210 S CA 0.697 59.169 58.200 0.452 0.000 1.187 210 S CB -1.325 62.214 63.200 0.564 0.000 0.914 210 S HN 0.851 nan 8.310 nan 0.000 0.480 211 P HA -0.004 nan 4.420 nan 0.000 0.226 211 P C 0.938 178.346 177.300 0.180 0.000 1.153 211 P CA 0.726 63.967 63.100 0.235 0.000 0.777 211 P CB 0.012 31.814 31.700 0.171 0.000 0.794 212 L N -1.767 119.535 121.223 0.131 0.000 2.607 212 L HA 0.356 4.714 4.340 0.029 0.000 0.228 212 L C 1.474 178.356 176.870 0.020 0.000 1.123 212 L CA 0.544 55.422 54.840 0.062 0.000 0.890 212 L CB -0.740 41.353 42.059 0.056 0.000 1.103 212 L HN 0.059 nan 8.230 nan 0.000 0.468 213 G N -0.182 108.633 108.800 0.026 0.000 2.141 213 G HA2 -0.328 3.650 3.960 0.029 0.000 0.242 213 G HA3 -0.328 3.650 3.960 0.029 0.000 0.242 213 G C 0.522 175.511 174.900 0.149 0.000 0.982 213 G CA 0.304 45.422 45.100 0.030 0.000 0.662 213 G HN 0.281 nan 8.290 nan 0.000 0.527 214 S N -0.261 115.512 115.700 0.123 0.000 3.524 214 S HA -0.153 4.334 4.470 0.029 0.000 0.377 214 S C 0.096 174.689 174.600 -0.012 0.000 0.949 214 S CA 1.145 59.384 58.200 0.065 0.000 1.264 214 S CB -0.327 62.962 63.200 0.149 0.000 0.918 214 S HN 0.699 nan 8.310 nan 0.000 0.517 215 P HA -0.074 nan 4.420 nan 0.000 0.225 215 P C 0.741 177.977 177.300 -0.107 0.000 1.148 215 P CA 1.357 64.437 63.100 -0.033 0.000 0.779 215 P CB -0.157 31.528 31.700 -0.026 0.000 0.780 216 D N -0.249 120.043 120.400 -0.180 0.000 2.325 216 D HA -0.041 4.617 4.640 0.029 0.000 0.225 216 D C 0.702 176.756 176.300 -0.410 0.000 1.096 216 D CA -0.311 53.535 54.000 -0.258 0.000 0.844 216 D CB -0.700 39.941 40.800 -0.265 0.000 0.925 216 D HN 0.263 nan 8.370 nan 0.000 0.513 217 R N 0.801 121.020 120.500 -0.468 0.000 2.640 217 R HA 0.123 4.481 4.340 0.029 0.000 0.270 217 R C -1.681 174.209 176.300 -0.684 0.000 1.024 217 R CA -0.817 54.819 56.100 -0.773 0.000 1.085 217 R CB -0.245 29.537 30.300 -0.863 0.000 0.963 217 R HN -0.147 nan 8.270 nan 0.000 0.426 218 P HA -0.111 nan 4.420 nan 0.000 0.223 218 P C 0.108 177.380 177.300 -0.046 0.000 1.151 218 P CA 1.081 64.037 63.100 -0.240 0.000 0.787 218 P CB -0.092 31.600 31.700 -0.015 0.000 0.788 219 W N -1.270 120.080 121.300 0.083 0.000 3.223 219 W HA 0.703 5.381 4.660 0.030 0.000 0.389 219 W C 0.005 176.587 176.519 0.105 0.000 1.118 219 W CA -0.997 56.401 57.345 0.088 0.000 1.902 219 W CB -1.145 28.375 29.460 0.101 0.000 1.094 219 W HN -0.153 nan 8.180 nan 0.000 0.666 220 A N 2.171 125.003 122.820 0.020 0.000 2.498 220 A HA 0.370 4.707 4.320 0.029 0.000 0.239 220 A C 0.162 177.832 177.584 0.143 0.000 1.068 220 A CA 0.126 52.220 52.037 0.096 0.000 0.766 220 A CB 0.275 19.279 19.000 0.006 0.000 1.003 220 A HN 0.397 nan 8.150 nan 0.000 0.497 221 K N 2.375 122.880 120.400 0.176 0.000 2.328 221 K HA 0.448 4.785 4.320 0.029 0.000 0.246 221 K C -1.856 174.801 176.600 0.095 0.000 0.955 221 K CA -2.025 54.343 56.287 0.135 0.000 0.817 221 K CB 2.154 34.749 32.500 0.158 0.000 1.208 221 K HN 0.417 nan 8.250 nan 0.000 0.432 222 P HA -0.197 nan 4.420 nan 0.000 0.218 222 P C 0.466 177.777 177.300 0.019 0.000 1.149 222 P CA 1.299 64.418 63.100 0.032 0.000 0.817 222 P CB 0.247 31.960 31.700 0.023 0.000 0.785 223 E N -0.223 119.995 120.200 0.030 0.000 2.516 223 E HA -0.042 4.325 4.350 0.029 0.000 0.199 223 E C -0.224 176.367 176.600 -0.014 0.000 1.069 223 E CA 0.388 56.794 56.400 0.010 0.000 0.876 223 E CB -0.691 29.025 29.700 0.027 0.000 0.843 223 E HN 0.220 nan 8.360 nan 0.000 0.530 224 D N 3.392 123.796 120.400 0.006 0.000 2.304 224 D HA 0.210 4.867 4.640 0.029 0.000 0.247 224 D C -1.958 174.211 176.300 -0.218 0.000 1.089 224 D CA -1.760 52.218 54.000 -0.037 0.000 0.910 224 D CB 0.770 41.658 40.800 0.147 0.000 1.199 224 D HN 0.052 nan 8.370 nan 0.000 0.426 225 P HA 0.081 nan 4.420 nan 0.000 0.270 225 P C -0.715 176.406 177.300 -0.299 0.000 1.223 225 P CA -0.368 62.418 63.100 -0.523 0.000 0.785 225 P CB 0.661 31.761 31.700 -0.999 0.000 0.923 226 S N 1.441 117.101 115.700 -0.066 0.000 2.746 226 S HA 0.258 4.745 4.470 0.029 0.000 0.273 226 S C 1.051 175.658 174.600 0.012 0.000 1.172 226 S CA -0.732 57.456 58.200 -0.021 0.000 1.116 226 S CB -0.173 63.005 63.200 -0.037 0.000 1.057 226 S HN 0.294 nan 8.310 nan 0.000 0.483 227 L N 4.163 125.335 121.223 -0.085 0.000 2.013 227 L HA -0.122 4.235 4.340 0.029 0.000 0.212 227 L C 2.142 178.947 176.870 -0.108 0.000 1.073 227 L CA 1.561 56.264 54.840 -0.227 0.000 0.753 227 L CB -0.395 41.476 42.059 -0.313 0.000 0.890 227 L HN 0.657 nan 8.230 nan 0.000 0.432 228 L N -0.742 120.441 121.223 -0.066 0.000 2.353 228 L HA -0.145 4.212 4.340 0.029 0.000 0.220 228 L C 1.981 178.830 176.870 -0.036 0.000 1.133 228 L CA 0.759 55.574 54.840 -0.041 0.000 0.798 228 L CB -0.229 41.815 42.059 -0.026 0.000 0.922 228 L HN 0.281 nan 8.230 nan 0.000 0.445 229 E N -1.092 119.086 120.200 -0.037 0.000 2.498 229 E HA 0.033 4.401 4.350 0.029 0.000 0.203 229 E C -0.056 176.520 176.600 -0.040 0.000 1.013 229 E CA -0.004 56.376 56.400 -0.034 0.000 0.927 229 E CB 0.158 29.838 29.700 -0.032 0.000 1.012 229 E HN 0.228 nan 8.360 nan 0.000 0.482 230 D N 2.429 122.804 120.400 -0.043 0.000 2.346 230 D HA 0.005 4.663 4.640 0.029 0.000 0.260 230 D C -1.539 174.719 176.300 -0.070 0.000 1.252 230 D CA -1.816 52.149 54.000 -0.058 0.000 0.895 230 D CB 1.501 42.267 40.800 -0.058 0.000 1.097 230 D HN -0.109 nan 8.370 nan 0.000 0.489 231 P HA -0.112 nan 4.420 nan 0.000 0.221 231 P C 1.026 178.295 177.300 -0.051 0.000 1.145 231 P CA 0.944 64.011 63.100 -0.055 0.000 0.795 231 P CB 0.309 31.977 31.700 -0.054 0.000 0.775 232 R N -0.689 119.756 120.500 -0.092 0.000 2.115 232 R HA 0.074 4.432 4.340 0.029 0.000 0.226 232 R C 2.423 178.741 176.300 0.030 0.000 1.100 232 R CA 0.918 56.986 56.100 -0.054 0.000 0.980 232 R CB -0.634 29.557 30.300 -0.181 0.000 0.875 232 R HN 0.249 nan 8.270 nan 0.000 0.445 233 I N 0.891 121.460 120.570 -0.002 0.000 2.406 233 I HA -0.178 4.009 4.170 0.029 0.000 0.249 233 I C 1.813 177.942 176.117 0.020 0.000 1.122 233 I CA 1.125 62.448 61.300 0.038 0.000 1.431 233 I CB -0.192 37.808 38.000 -0.001 0.000 1.087 233 I HN 0.063 nan 8.210 nan 0.000 0.424 234 K N 1.434 121.832 120.400 -0.004 0.000 2.063 234 K HA -0.169 4.168 4.320 0.029 0.000 0.208 234 K C 2.277 178.880 176.600 0.005 0.000 1.048 234 K CA 1.680 57.964 56.287 -0.006 0.000 0.928 234 K CB -0.336 32.154 32.500 -0.017 0.000 0.713 234 K HN 0.314 nan 8.250 nan 0.000 0.442 235 A N 1.245 124.071 122.820 0.010 0.000 1.930 235 A HA -0.120 4.217 4.320 0.029 0.000 0.217 235 A C 2.130 179.733 177.584 0.032 0.000 1.175 235 A CA 1.217 53.262 52.037 0.014 0.000 0.627 235 A CB -0.520 18.488 19.000 0.014 0.000 0.815 235 A HN 0.180 nan 8.150 nan 0.000 0.443 236 I N -0.301 120.307 120.570 0.064 0.000 2.252 236 I HA -0.250 3.937 4.170 0.029 0.000 0.245 236 I C 2.957 179.170 176.117 0.159 0.000 1.102 236 I CA 0.932 62.302 61.300 0.117 0.000 1.385 236 I CB -0.290 37.790 38.000 0.133 0.000 1.064 236 I HN 0.350 nan 8.210 nan 0.000 0.414 237 A N 0.817 123.689 122.820 0.087 0.000 1.883 237 A HA -0.213 4.124 4.320 0.029 0.000 0.217 237 A C 2.548 180.139 177.584 0.013 0.000 1.186 237 A CA 2.000 54.061 52.037 0.041 0.000 0.624 237 A CB -0.931 18.067 19.000 -0.004 0.000 0.822 237 A HN 0.429 nan 8.150 nan 0.000 0.444 238 A N -0.273 122.547 122.820 0.001 0.000 1.933 238 A HA -0.189 4.148 4.320 0.029 0.000 0.218 238 A C 2.118 179.682 177.584 -0.033 0.000 1.175 238 A CA 2.080 54.105 52.037 -0.020 0.000 0.628 238 A CB -0.475 18.514 19.000 -0.019 0.000 0.814 238 A HN 0.591 nan 8.150 nan 0.000 0.444 239 K N -1.230 119.145 120.400 -0.041 0.000 2.147 239 K HA -0.191 4.147 4.320 0.029 0.000 0.205 239 K C 1.389 177.871 176.600 -0.197 0.000 1.049 239 K CA 1.572 57.781 56.287 -0.130 0.000 0.936 239 K CB -0.221 32.172 32.500 -0.179 0.000 0.722 239 K HN 0.658 nan 8.250 nan 0.000 0.446 240 H N 0.015 119.057 119.070 -0.046 0.000 2.551 240 H HA 0.127 4.700 4.556 0.029 0.000 0.271 240 H C -0.274 174.962 175.328 -0.154 0.000 0.984 240 H CA 0.498 56.500 56.048 -0.076 0.000 1.164 240 H CB 0.143 29.855 29.762 -0.082 0.000 1.437 240 H HN 0.344 nan 8.280 nan 0.000 0.550 241 N N 1.214 119.890 118.700 -0.041 0.000 2.758 241 N HA -0.149 4.608 4.740 0.029 0.000 0.248 241 N C -0.681 174.746 175.510 -0.138 0.000 1.076 241 N CA 0.471 53.477 53.050 -0.072 0.000 0.696 241 N CB -0.221 38.236 38.487 -0.051 0.000 0.979 241 N HN 0.167 nan 8.380 nan 0.000 0.550 242 K N -0.338 119.951 120.400 -0.185 0.000 2.395 242 K HA 0.554 4.892 4.320 0.029 0.000 0.245 242 K C 0.583 177.095 176.600 -0.147 0.000 1.017 242 K CA -0.505 55.622 56.287 -0.267 0.000 0.852 242 K CB 0.927 33.064 32.500 -0.605 0.000 1.311 242 K HN 0.158 nan 8.250 nan 0.000 0.452 243 T N -2.398 112.088 114.554 -0.112 0.000 2.847 243 T HA 0.153 4.520 4.350 0.029 0.000 0.279 243 T C 1.199 175.876 174.700 -0.040 0.000 0.984 243 T CA -0.189 61.878 62.100 -0.055 0.000 0.988 243 T CB 0.597 69.449 68.868 -0.028 0.000 1.040 243 T HN 0.406 nan 8.240 nan 0.000 0.528 244 T N 1.227 115.769 114.554 -0.019 0.000 2.746 244 T HA -0.045 4.322 4.350 0.029 0.000 0.267 244 T C 2.387 177.093 174.700 0.010 0.000 1.039 244 T CA 1.431 63.527 62.100 -0.007 0.000 1.142 244 T CB -0.868 67.992 68.868 -0.013 0.000 0.866 244 T HN 0.798 nan 8.240 nan 0.000 0.444 245 A N 1.354 124.181 122.820 0.013 0.000 1.902 245 A HA -0.192 4.146 4.320 0.029 0.000 0.217 245 A C 2.282 179.899 177.584 0.055 0.000 1.181 245 A CA 1.619 53.677 52.037 0.034 0.000 0.623 245 A CB -0.661 18.362 19.000 0.037 0.000 0.818 245 A HN 0.551 nan 8.150 nan 0.000 0.443 246 Q N -0.648 119.180 119.800 0.047 0.000 2.084 246 Q HA -0.117 4.241 4.340 0.029 0.000 0.202 246 Q C 2.148 178.253 176.000 0.175 0.000 0.978 246 Q CA 1.643 57.494 55.803 0.080 0.000 0.844 246 Q CB -0.334 28.397 28.738 -0.013 0.000 0.898 246 Q HN 0.500 nan 8.270 nan 0.000 0.426 247 V N 1.031 121.021 119.914 0.126 0.000 2.358 247 V HA -0.245 3.892 4.120 0.029 0.000 0.246 247 V C 2.137 178.316 176.094 0.141 0.000 1.047 247 V CA 1.473 63.877 62.300 0.174 0.000 1.035 247 V CB -0.431 31.447 31.823 0.092 0.000 0.658 247 V HN 0.357 nan 8.190 nan 0.000 0.452 248 L N -0.832 120.454 121.223 0.104 0.000 2.191 248 L HA -0.161 4.196 4.340 0.029 0.000 0.212 248 L C 2.205 179.169 176.870 0.158 0.000 1.103 248 L CA 1.487 56.407 54.840 0.132 0.000 0.769 248 L CB -0.384 41.725 42.059 0.083 0.000 0.908 248 L HN 0.307 nan 8.230 nan 0.000 0.438 249 I N -1.035 119.598 120.570 0.105 0.000 2.480 249 I HA -0.160 4.028 4.170 0.029 0.000 0.251 249 I C 2.656 178.762 176.117 -0.018 0.000 1.124 249 I CA 0.414 61.743 61.300 0.048 0.000 1.444 249 I CB -0.072 37.945 38.000 0.028 0.000 1.098 249 I HN 0.115 nan 8.210 nan 0.000 0.428 250 R N 1.089 121.582 120.500 -0.011 0.000 2.115 250 R HA -0.189 4.169 4.340 0.029 0.000 0.230 250 R C 2.143 178.397 176.300 -0.076 0.000 1.111 250 R CA 1.368 57.372 56.100 -0.159 0.000 0.976 250 R CB -0.756 29.364 30.300 -0.299 0.000 0.870 250 R HN 0.242 nan 8.270 nan 0.000 0.445 251 F N 2.466 122.350 119.950 -0.110 0.000 2.043 251 F HA -0.096 4.449 4.527 0.029 0.000 0.297 251 F C -1.017 174.728 175.800 -0.092 0.000 1.121 251 F CA 1.341 59.288 58.000 -0.089 0.000 1.199 251 F CB -1.172 37.805 39.000 -0.039 0.000 0.968 251 F HN 0.090 nan 8.300 nan 0.000 0.478 252 P HA -0.177 nan 4.420 nan 0.000 0.219 252 P C 2.011 179.161 177.300 -0.249 0.000 1.150 252 P CA 1.924 64.799 63.100 -0.375 0.000 0.814 252 P CB -0.381 31.189 31.700 -0.216 0.000 0.787 253 M N -0.422 119.058 119.600 -0.199 0.000 2.144 253 M HA -0.197 4.300 4.480 0.029 0.000 0.260 253 M C 2.152 178.338 176.300 -0.190 0.000 1.067 253 M CA 1.888 57.069 55.300 -0.199 0.000 1.095 253 M CB -0.930 31.508 32.600 -0.270 0.000 1.365 253 M HN -0.008 nan 8.290 nan 0.000 0.406 254 Q N -0.324 119.358 119.800 -0.197 0.000 2.444 254 Q HA 0.003 4.360 4.340 0.029 0.000 0.206 254 Q C 1.045 176.953 176.000 -0.154 0.000 0.948 254 Q CA 0.356 56.062 55.803 -0.162 0.000 0.946 254 Q CB 0.178 28.831 28.738 -0.141 0.000 1.027 254 Q HN 0.508 nan 8.270 nan 0.000 0.513 255 R N 0.456 120.835 120.500 -0.200 0.000 2.427 255 R HA 0.121 4.478 4.340 0.029 0.000 0.262 255 R C -0.196 176.017 176.300 -0.145 0.000 0.943 255 R CA -0.148 55.838 56.100 -0.190 0.000 1.081 255 R CB 0.358 30.493 30.300 -0.275 0.000 1.166 255 R HN 0.130 nan 8.270 nan 0.000 0.534 256 N N 0.890 119.512 118.700 -0.129 0.000 2.754 256 N HA -0.163 4.595 4.740 0.029 0.000 0.248 256 N C -0.810 174.641 175.510 -0.098 0.000 1.093 256 N CA 0.942 53.932 53.050 -0.101 0.000 0.699 256 N CB -1.338 37.099 38.487 -0.083 0.000 1.016 256 N HN 0.268 nan 8.380 nan 0.000 0.552 257 L N -0.389 120.764 121.223 -0.116 0.000 2.352 257 L HA 0.601 4.958 4.340 0.029 0.000 0.269 257 L C 0.972 177.800 176.870 -0.069 0.000 1.034 257 L CA -1.097 53.685 54.840 -0.095 0.000 0.806 257 L CB 1.305 43.291 42.059 -0.121 0.000 1.244 257 L HN -0.255 nan 8.230 nan 0.000 0.447 258 V N 1.616 121.511 119.914 -0.031 0.000 2.785 258 V HA 0.444 4.581 4.120 0.029 0.000 0.300 258 V C -0.091 176.024 176.094 0.036 0.000 1.062 258 V CA -0.435 61.875 62.300 0.017 0.000 1.029 258 V CB 2.079 33.937 31.823 0.057 0.000 1.024 258 V HN 0.477 nan 8.190 nan 0.000 0.477 259 V N 5.729 125.674 119.914 0.052 0.000 2.888 259 V HA 0.620 4.758 4.120 0.029 0.000 0.309 259 V C -0.702 175.437 176.094 0.074 0.000 1.114 259 V CA -0.555 61.780 62.300 0.057 0.000 0.940 259 V CB 2.091 33.924 31.823 0.017 0.000 1.021 259 V HN 0.802 nan 8.190 nan 0.000 0.426 260 I N 4.155 124.787 120.570 0.102 0.000 2.925 260 I HA 0.553 4.740 4.170 0.029 0.000 0.296 260 I C -2.611 173.586 176.117 0.134 0.000 1.413 260 I CA -1.753 59.600 61.300 0.088 0.000 0.932 260 I CB 1.354 39.397 38.000 0.072 0.000 1.873 260 I HN 0.376 nan 8.210 nan 0.000 0.619 261 P HA 0.032 nan 4.420 nan 0.000 0.268 261 P C -0.683 176.688 177.300 0.120 0.000 1.205 261 P CA 0.067 63.253 63.100 0.144 0.000 0.771 261 P CB 1.301 33.092 31.700 0.151 0.000 0.858 262 K N 1.882 122.333 120.400 0.085 0.000 2.138 262 K HA 0.501 4.838 4.320 0.029 0.000 0.263 262 K C -0.927 175.677 176.600 0.007 0.000 0.965 262 K CA -0.433 55.873 56.287 0.032 0.000 0.868 262 K CB 1.096 33.603 32.500 0.012 0.000 1.083 262 K HN 0.497 nan 8.250 nan 0.000 0.443 263 S N 1.884 117.570 115.700 -0.024 0.000 2.537 263 S HA 0.324 4.811 4.470 0.029 0.000 0.271 263 S C -0.321 174.245 174.600 -0.057 0.000 1.148 263 S CA -0.492 57.688 58.200 -0.032 0.000 0.868 263 S CB 1.151 64.350 63.200 -0.002 0.000 1.115 263 S HN 0.422 nan 8.310 nan 0.000 0.461 264 V N 0.675 120.557 119.914 -0.054 0.000 3.427 264 V HA 0.454 4.591 4.120 0.029 0.000 0.305 264 V C 0.290 176.360 176.094 -0.040 0.000 1.412 264 V CA -0.016 62.252 62.300 -0.054 0.000 1.086 264 V CB 0.059 31.849 31.823 -0.055 0.000 0.964 264 V HN 0.695 nan 8.190 nan 0.000 0.439 265 T N 3.531 118.067 114.554 -0.030 0.000 2.727 265 T HA 0.362 4.729 4.350 0.029 0.000 0.298 265 T C -1.732 172.964 174.700 -0.007 0.000 0.942 265 T CA -0.688 61.402 62.100 -0.017 0.000 0.997 265 T CB 1.604 70.465 68.868 -0.011 0.000 0.917 265 T HN 0.192 nan 8.240 nan 0.000 0.487 266 P HA -0.170 nan 4.420 nan 0.000 0.216 266 P C 1.524 178.838 177.300 0.025 0.000 1.153 266 P CA 0.834 63.935 63.100 0.002 0.000 0.858 266 P CB 0.320 32.019 31.700 -0.001 0.000 0.789 267 E N -0.022 120.193 120.200 0.024 0.000 2.150 267 E HA -0.166 4.201 4.350 0.029 0.000 0.193 267 E C 1.926 178.560 176.600 0.056 0.000 0.985 267 E CA 1.317 57.740 56.400 0.038 0.000 0.814 267 E CB -0.460 29.256 29.700 0.027 0.000 0.752 267 E HN 0.099 nan 8.360 nan 0.000 0.466 268 R N -0.085 120.444 120.500 0.048 0.000 2.119 268 R HA 0.122 4.479 4.340 0.029 0.000 0.222 268 R C 2.482 178.847 176.300 0.109 0.000 1.088 268 R CA 1.203 57.341 56.100 0.065 0.000 0.984 268 R CB -0.309 30.016 30.300 0.042 0.000 0.884 268 R HN 0.262 nan 8.270 nan 0.000 0.447 269 I N 0.938 121.562 120.570 0.091 0.000 2.163 269 I HA -0.316 3.871 4.170 0.029 0.000 0.243 269 I C 2.612 178.911 176.117 0.304 0.000 1.085 269 I CA 1.520 62.905 61.300 0.141 0.000 1.347 269 I CB -0.429 37.566 38.000 -0.008 0.000 1.044 269 I HN 0.198 nan 8.210 nan 0.000 0.408 270 A N 0.191 123.136 122.820 0.208 0.000 1.877 270 A HA -0.268 4.069 4.320 0.029 0.000 0.216 270 A C 2.334 180.055 177.584 0.228 0.000 1.186 270 A CA 1.910 54.079 52.037 0.221 0.000 0.620 270 A CB -0.706 18.373 19.000 0.132 0.000 0.822 270 A HN 0.515 nan 8.150 nan 0.000 0.443 271 E N 0.010 120.309 120.200 0.165 0.000 2.058 271 E HA -0.261 4.106 4.350 0.029 0.000 0.194 271 E C 1.479 178.174 176.600 0.158 0.000 0.997 271 E CA 1.570 58.049 56.400 0.132 0.000 0.801 271 E CB -0.192 29.560 29.700 0.087 0.000 0.746 271 E HN 0.542 nan 8.360 nan 0.000 0.450 272 N N -0.318 118.504 118.700 0.204 0.000 2.453 272 N HA -0.121 4.637 4.740 0.029 0.000 0.183 272 N C 1.148 176.784 175.510 0.210 0.000 1.041 272 N CA 0.605 53.778 53.050 0.205 0.000 0.900 272 N CB -0.260 38.384 38.487 0.260 0.000 0.961 272 N HN 0.220 nan 8.380 nan 0.000 0.443 273 F N 1.159 121.155 119.950 0.076 0.000 2.743 273 F HA 0.173 4.717 4.527 0.029 0.000 0.297 273 F C 0.461 176.332 175.800 0.118 0.000 1.131 273 F CA 0.249 58.230 58.000 -0.031 0.000 1.426 273 F CB 0.312 39.203 39.000 -0.182 0.000 1.116 273 F HN -0.214 nan 8.300 nan 0.000 0.583 274 K N 1.124 121.619 120.400 0.160 0.000 2.758 274 K HA 0.194 4.531 4.320 0.029 0.000 0.250 274 K C 0.326 176.993 176.600 0.110 0.000 1.268 274 K CA 0.048 56.419 56.287 0.140 0.000 1.228 274 K CB 0.205 32.787 32.500 0.137 0.000 1.715 274 K HN 0.178 nan 8.250 nan 0.000 0.334 275 V N -2.818 117.105 119.914 0.015 0.000 3.252 275 V HA 0.229 4.367 4.120 0.029 0.000 0.320 275 V C 0.398 176.279 176.094 -0.355 0.000 1.459 275 V CA -0.235 62.028 62.300 -0.061 0.000 1.095 275 V CB -0.624 31.051 31.823 -0.247 0.000 0.997 275 V HN 0.296 nan 8.190 nan 0.000 0.469 276 F N 2.248 122.134 119.950 -0.107 0.000 2.664 276 F HA 0.344 4.888 4.527 0.029 0.000 0.303 276 F C 1.448 177.216 175.800 -0.053 0.000 1.092 276 F CA 0.139 58.056 58.000 -0.138 0.000 1.305 276 F CB 0.541 39.430 39.000 -0.186 0.000 1.054 276 F HN 0.359 nan 8.300 nan 0.000 0.565 277 D N -0.094 120.416 120.400 0.183 0.000 2.462 277 D HA 0.104 4.761 4.640 0.029 0.000 0.221 277 D C -0.052 176.394 176.300 0.244 0.000 1.173 277 D CA -0.033 54.075 54.000 0.180 0.000 0.831 277 D CB -0.486 40.415 40.800 0.168 0.000 1.001 277 D HN 0.200 nan 8.370 nan 0.000 0.499 278 F N -1.358 118.575 119.950 -0.028 0.000 2.713 278 F HA 0.700 5.244 4.527 0.029 0.000 0.311 278 F C -1.746 174.001 175.800 -0.089 0.000 1.141 278 F CA -1.268 56.708 58.000 -0.039 0.000 0.939 278 F CB 1.372 40.347 39.000 -0.040 0.000 1.325 278 F HN -0.210 nan 8.300 nan 0.000 0.453 279 E N 2.321 122.376 120.200 -0.242 0.000 2.256 279 E HA 0.554 4.921 4.350 0.029 0.000 0.268 279 E C -1.593 174.861 176.600 -0.243 0.000 0.877 279 E CA -0.919 55.284 56.400 -0.329 0.000 0.757 279 E CB 2.052 31.679 29.700 -0.121 0.000 1.183 279 E HN 0.802 nan 8.360 nan 0.000 0.418 280 L N 3.068 124.103 121.223 -0.314 0.000 2.380 280 L HA 0.213 4.571 4.340 0.029 0.000 0.273 280 L C 0.721 177.589 176.870 -0.003 0.000 1.138 280 L CA -0.306 54.451 54.840 -0.138 0.000 0.832 280 L CB 0.904 42.902 42.059 -0.103 0.000 1.124 280 L HN 0.565 nan 8.230 nan 0.000 0.454 281 S N 1.241 117.000 115.700 0.098 0.000 2.608 281 S HA 0.121 4.608 4.470 0.029 0.000 0.261 281 S C 1.141 175.763 174.600 0.036 0.000 1.314 281 S CA -0.534 57.706 58.200 0.067 0.000 0.992 281 S CB 1.352 64.603 63.200 0.085 0.000 0.935 281 S HN 0.597 nan 8.310 nan 0.000 0.564 282 S N 0.355 116.067 115.700 0.021 0.000 2.383 282 S HA -0.185 4.303 4.470 0.029 0.000 0.229 282 S C 1.947 176.555 174.600 0.012 0.000 1.030 282 S CA 1.515 59.722 58.200 0.012 0.000 1.002 282 S CB -0.585 62.617 63.200 0.003 0.000 0.829 282 S HN 0.832 nan 8.310 nan 0.000 0.467 283 Q N 0.917 120.727 119.800 0.016 0.000 2.079 283 Q HA -0.175 4.182 4.340 0.029 0.000 0.200 283 Q C 1.269 177.268 176.000 -0.002 0.000 0.974 283 Q CA 1.502 57.308 55.803 0.006 0.000 0.840 283 Q CB -0.102 28.643 28.738 0.012 0.000 0.898 283 Q HN 0.366 nan 8.270 nan 0.000 0.430 284 D N 0.032 120.448 120.400 0.026 0.000 2.123 284 D HA -0.186 4.472 4.640 0.029 0.000 0.196 284 D C 1.910 178.188 176.300 -0.037 0.000 0.992 284 D CA 1.219 55.231 54.000 0.020 0.000 0.833 284 D CB -0.076 40.781 40.800 0.095 0.000 0.954 284 D HN 0.338 nan 8.370 nan 0.000 0.455 285 M N 0.352 119.960 119.600 0.013 0.000 2.117 285 M HA -0.092 4.406 4.480 0.029 0.000 0.262 285 M C 2.239 178.555 176.300 0.027 0.000 1.065 285 M CA 1.173 56.517 55.300 0.074 0.000 1.114 285 M CB -1.354 31.310 32.600 0.106 0.000 1.361 285 M HN -0.056 nan 8.290 nan 0.000 0.408 286 T N 0.456 115.002 114.554 -0.014 0.000 2.867 286 T HA -0.091 4.276 4.350 0.029 0.000 0.268 286 T C 1.824 176.445 174.700 -0.132 0.000 1.057 286 T CA 1.766 63.841 62.100 -0.042 0.000 1.136 286 T CB -0.261 68.590 68.868 -0.029 0.000 0.874 286 T HN 0.410 nan 8.240 nan 0.000 0.466 287 T N 2.368 116.816 114.554 -0.176 0.000 2.746 287 T HA 0.054 4.421 4.350 0.029 0.000 0.267 287 T C 1.960 176.224 174.700 -0.727 0.000 1.039 287 T CA 0.859 62.765 62.100 -0.324 0.000 1.142 287 T CB -0.401 68.352 68.868 -0.190 0.000 0.866 287 T HN 0.250 nan 8.240 nan 0.000 0.444 288 L N 0.393 121.245 121.223 -0.618 0.000 2.093 288 L HA 0.001 4.359 4.340 0.029 0.000 0.208 288 L C 2.392 178.911 176.870 -0.585 0.000 1.085 288 L CA 0.946 55.283 54.840 -0.838 0.000 0.755 288 L CB -0.549 40.874 42.059 -1.061 0.000 0.904 288 L HN 0.242 nan 8.230 nan 0.000 0.435 289 L N -0.480 120.606 121.223 -0.228 0.000 2.191 289 L HA -0.186 4.172 4.340 0.029 0.000 0.212 289 L C 2.753 179.590 176.870 -0.056 0.000 1.103 289 L CA 1.346 56.196 54.840 0.018 0.000 0.769 289 L CB -0.578 41.533 42.059 0.086 0.000 0.908 289 L HN 0.395 nan 8.230 nan 0.000 0.438 290 S N -1.125 114.447 115.700 -0.213 0.000 2.474 290 S HA -0.158 4.330 4.470 0.029 0.000 0.235 290 S C 1.609 176.255 174.600 0.078 0.000 0.997 290 S CA 0.496 58.637 58.200 -0.098 0.000 0.949 290 S CB -0.447 62.674 63.200 -0.132 0.000 0.766 290 S HN 0.398 nan 8.310 nan 0.000 0.517 291 Y N 2.040 122.390 120.300 0.082 0.000 2.529 291 Y HA 0.366 4.933 4.550 0.029 0.000 0.290 291 Y C 0.951 176.985 175.900 0.222 0.000 1.177 291 Y CA -1.578 56.612 58.100 0.151 0.000 1.305 291 Y CB -1.701 36.875 38.460 0.194 0.000 1.047 291 Y HN 0.324 nan 8.280 nan 0.000 0.522 292 N N 1.982 120.860 118.700 0.296 0.000 2.357 292 N HA -0.079 4.678 4.740 0.029 0.000 0.257 292 N C 0.489 176.128 175.510 0.216 0.000 1.250 292 N CA 0.544 53.749 53.050 0.259 0.000 0.862 292 N CB 0.388 38.971 38.487 0.160 0.000 1.066 292 N HN 0.222 nan 8.380 nan 0.000 0.468 293 R N 2.160 122.804 120.500 0.240 0.000 2.544 293 R HA 0.182 4.539 4.340 0.029 0.000 0.426 293 R C -0.481 175.945 176.300 0.209 0.000 0.943 293 R CA -0.544 55.656 56.100 0.167 0.000 1.162 293 R CB -0.218 30.125 30.300 0.071 0.000 1.588 293 R HN 0.590 nan 8.270 nan 0.000 0.563 294 N N 0.913 119.741 118.700 0.213 0.000 2.727 294 N HA -0.216 4.541 4.740 0.029 0.000 0.249 294 N C -0.930 174.723 175.510 0.239 0.000 1.048 294 N CA 1.083 54.237 53.050 0.174 0.000 0.714 294 N CB -1.036 37.523 38.487 0.119 0.000 0.959 294 N HN 0.433 nan 8.380 nan 0.000 0.544 295 W N 1.473 122.866 121.300 0.155 0.000 2.316 295 W HA 0.361 5.040 4.660 0.032 0.000 0.308 295 W C 0.093 176.763 176.519 0.251 0.000 1.106 295 W CA -0.675 56.785 57.345 0.191 0.000 1.262 295 W CB 0.646 30.226 29.460 0.200 0.000 1.233 295 W HN -0.048 nan 8.180 nan 0.000 0.447 296 R N 5.079 125.282 120.500 -0.495 0.000 2.338 296 R HA 0.271 4.629 4.340 0.029 0.000 0.317 296 R C 0.687 176.609 176.300 -0.630 0.000 0.968 296 R CA -0.619 55.217 56.100 -0.440 0.000 0.849 296 R CB 1.908 32.042 30.300 -0.277 0.000 1.128 296 R HN 0.507 nan 8.270 nan 0.000 0.448 297 V N 1.300 120.993 119.914 -0.368 0.000 2.295 297 V HA -0.199 3.938 4.120 0.029 0.000 0.246 297 V C 0.798 177.173 176.094 0.469 0.000 1.049 297 V CA 1.369 63.700 62.300 0.051 0.000 1.024 297 V CB 0.053 32.041 31.823 0.275 0.000 0.648 297 V HN 0.761 nan 8.190 nan 0.000 0.447 298 C N 1.554 121.107 119.300 0.421 0.000 2.250 298 C HA 0.816 5.293 4.460 0.029 0.000 0.319 298 C C 0.426 175.681 174.990 0.441 0.000 1.124 298 C CA -0.651 58.708 59.018 0.568 0.000 1.527 298 C CB -1.147 27.049 27.740 0.760 0.000 2.001 298 C HN 0.558 nan 8.230 nan 0.000 0.435 299 A N 3.377 126.341 122.820 0.240 0.000 2.539 299 A HA 0.939 5.276 4.320 0.029 0.000 0.296 299 A C -1.712 175.870 177.584 -0.002 0.000 1.073 299 A CA -0.427 51.756 52.037 0.244 0.000 0.700 299 A CB 1.304 20.410 19.000 0.176 0.000 1.296 299 A HN 0.622 nan 8.150 nan 0.000 0.405 300 L N 2.202 123.470 121.223 0.075 0.000 2.596 300 L HA 0.310 4.668 4.340 0.029 0.000 0.265 300 L C 0.424 177.233 176.870 -0.102 0.000 0.962 300 L CA -0.475 54.298 54.840 -0.113 0.000 0.891 300 L CB 1.770 43.743 42.059 -0.143 0.000 1.248 300 L HN 0.776 nan 8.230 nan 0.000 0.410 301 L N 2.090 123.221 121.223 -0.152 0.000 2.187 301 L HA -0.108 4.249 4.340 0.029 0.000 0.213 301 L C 1.965 178.739 176.870 -0.160 0.000 1.100 301 L CA 2.361 57.109 54.840 -0.155 0.000 0.765 301 L CB -0.240 41.745 42.059 -0.125 0.000 0.904 301 L HN 0.953 nan 8.230 nan 0.000 0.437 302 S N -2.155 113.453 115.700 -0.153 0.000 2.447 302 S HA -0.130 4.357 4.470 0.029 0.000 0.233 302 S C 1.677 176.208 174.600 -0.115 0.000 1.006 302 S CA 0.869 58.989 58.200 -0.134 0.000 0.957 302 S CB -0.833 62.275 63.200 -0.153 0.000 0.773 302 S HN 0.543 nan 8.310 nan 0.000 0.507 303 C N 2.476 121.715 119.300 -0.102 0.000 2.974 303 C HA 0.319 4.796 4.460 0.029 0.000 0.282 303 C C 2.554 177.413 174.990 -0.218 0.000 1.292 303 C CA 0.054 59.045 59.018 -0.046 0.000 1.710 303 C CB -1.317 26.480 27.740 0.095 0.000 2.036 303 C HN 0.813 nan 8.230 nan 0.000 0.629 304 T N -2.131 112.123 114.554 -0.499 0.000 3.007 304 T HA -0.087 4.280 4.350 0.029 0.000 0.270 304 T C 1.515 176.058 174.700 -0.262 0.000 1.107 304 T CA 1.493 63.087 62.100 -0.842 0.000 1.118 304 T CB -0.223 68.317 68.868 -0.547 0.000 0.889 304 T HN 0.384 nan 8.240 nan 0.000 0.506 305 S N -0.083 115.551 115.700 -0.110 0.000 2.575 305 S HA 0.106 4.594 4.470 0.029 0.000 0.215 305 S C 0.583 175.212 174.600 0.049 0.000 0.966 305 S CA -0.542 57.648 58.200 -0.017 0.000 0.911 305 S CB -0.389 62.780 63.200 -0.052 0.000 0.780 305 S HN 0.637 nan 8.310 nan 0.000 0.514 306 H N 3.134 122.204 119.070 0.000 0.000 2.897 306 H HA 0.030 4.601 4.556 0.025 0.000 0.347 306 H C 1.421 176.794 175.328 0.076 0.000 1.068 306 H CA 0.803 56.875 56.048 0.039 0.000 1.426 306 H CB 0.739 30.543 29.762 0.069 0.000 1.410 306 H HN 0.269 nan 8.280 nan 0.000 0.597 307 K N 3.262 123.700 120.400 0.064 0.000 2.148 307 K HA -0.108 4.229 4.320 0.029 0.000 0.204 307 K C 0.142 176.846 176.600 0.173 0.000 1.050 307 K CA 1.625 57.972 56.287 0.100 0.000 0.942 307 K CB 0.253 32.749 32.500 -0.007 0.000 0.724 307 K HN 0.446 nan 8.250 nan 0.000 0.446 308 D N 0.434 120.986 120.400 0.253 0.000 2.319 308 D HA -0.054 4.603 4.640 0.029 0.000 0.230 308 D C -0.325 175.947 176.300 -0.048 0.000 1.094 308 D CA -0.099 53.939 54.000 0.063 0.000 0.856 308 D CB -0.392 40.407 40.800 -0.002 0.000 0.915 308 D HN 0.209 nan 8.370 nan 0.000 0.517 309 Y N 3.504 123.758 120.300 -0.077 0.000 2.802 309 Y HA -0.027 4.538 4.550 0.026 0.000 0.333 309 Y C -1.238 174.408 175.900 -0.423 0.000 1.244 309 Y CA -1.201 56.730 58.100 -0.283 0.000 1.558 309 Y CB 0.928 39.229 38.460 -0.265 0.000 1.233 309 Y HN -0.056 nan 8.280 nan 0.000 0.547 310 P HA -0.046 nan 4.420 nan 0.000 0.240 310 P C -0.051 176.888 177.300 -0.602 0.000 1.190 310 P CA 0.937 63.545 63.100 -0.820 0.000 0.781 310 P CB 0.203 31.341 31.700 -0.937 0.000 0.931 311 F N -0.999 118.583 119.950 -0.613 0.000 2.772 311 F HA 0.247 4.795 4.527 0.035 0.000 0.302 311 F C 1.949 177.769 175.800 0.033 0.000 1.136 311 F CA -0.729 57.151 58.000 -0.201 0.000 1.322 311 F CB -0.858 38.060 39.000 -0.137 0.000 0.967 311 F HN -0.051 nan 8.300 nan 0.000 0.513 312 H N -0.748 118.508 119.070 0.310 0.000 2.343 312 H HA 0.045 4.617 4.556 0.027 0.000 0.303 312 H C 0.928 176.352 175.328 0.161 0.000 1.068 312 H CA 0.616 56.803 56.048 0.231 0.000 1.359 312 H CB -0.077 29.790 29.762 0.176 0.000 1.402 312 H HN 0.050 nan 8.280 nan 0.000 0.515 313 E N 1.630 121.971 120.200 0.235 0.000 2.481 313 E HA -0.106 4.261 4.350 0.029 0.000 0.263 313 E C 1.403 178.113 176.600 0.184 0.000 0.992 313 E CA 0.240 56.725 56.400 0.141 0.000 0.938 313 E CB 0.815 30.532 29.700 0.029 0.000 0.933 313 E HN 0.514 nan 8.360 nan 0.000 0.453 314 E N 2.540 122.856 120.200 0.193 0.000 2.097 314 E HA -0.193 4.174 4.350 0.029 0.000 0.196 314 E C 0.267 177.102 176.600 0.392 0.000 1.000 314 E CA 1.328 57.888 56.400 0.266 0.000 0.804 314 E CB 0.094 29.969 29.700 0.291 0.000 0.740 314 E HN 0.378 nan 8.360 nan 0.000 0.454 315 F N 0.000 120.032 119.950 0.137 0.000 2.286 315 F HA 0.000 4.546 4.527 0.032 0.000 0.279 315 F CA 0.000 58.086 58.000 0.144 0.000 1.383 315 F CB 0.000 39.033 39.000 0.055 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574