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 2d5y_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITTAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRVN YSSPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFTI DATA SEQUENCE KQNGMFFFGG LTKEQVLRLR EEFGVYAVAS GRLNVAGMTP DNLAPLCEAI DATA SEQUENCE VAXVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.259 176.300 -0.069 0.000 1.140 5 M CA 0.000 55.141 55.300 -0.265 0.000 0.988 5 M CB 0.000 32.333 32.600 -0.445 0.000 1.302 6 F N 0.936 120.884 119.950 -0.003 0.000 2.664 6 F HA 0.404 4.944 4.527 0.020 0.000 0.303 6 F C 1.408 177.206 175.800 -0.003 0.000 1.092 6 F CA 0.114 58.112 58.000 -0.003 0.000 1.305 6 F CB -0.619 38.380 39.000 -0.003 0.000 1.054 6 F HN 0.116 nan 8.300 nan 0.000 0.565 7 E N 0.626 120.903 120.200 0.127 0.000 2.085 7 E HA -0.183 4.179 4.350 0.020 0.000 0.194 7 E C 1.297 177.937 176.600 0.067 0.000 0.994 7 E CA 1.418 57.863 56.400 0.076 0.000 0.801 7 E CB -0.265 29.454 29.700 0.032 0.000 0.743 7 E HN 0.202 nan 8.360 nan 0.000 0.453 8 N N 0.334 119.074 118.700 0.066 0.000 2.270 8 N HA 0.043 4.795 4.740 0.020 0.000 0.198 8 N C -0.243 175.295 175.510 0.047 0.000 1.117 8 N CA 0.087 53.165 53.050 0.047 0.000 0.845 8 N CB 0.386 38.894 38.487 0.035 0.000 0.980 8 N HN 0.104 nan 8.380 nan 0.000 0.486 9 I N 1.652 122.260 120.570 0.064 0.000 2.710 9 I HA -0.034 4.148 4.170 0.020 0.000 0.286 9 I C 0.978 177.104 176.117 0.014 0.000 1.181 9 I CA 0.571 61.893 61.300 0.036 0.000 1.430 9 I CB -0.095 37.916 38.000 0.020 0.000 1.367 9 I HN -0.148 nan 8.210 nan 0.000 0.577 10 T N 5.383 119.938 114.554 0.002 0.000 2.909 10 T HA 0.207 4.569 4.350 0.020 0.000 0.286 10 T C 0.406 175.097 174.700 -0.014 0.000 1.002 10 T CA -0.330 61.767 62.100 -0.004 0.000 1.074 10 T CB 0.784 69.649 68.868 -0.005 0.000 0.984 10 T HN 0.569 nan 8.240 nan 0.000 0.495 11 T N 3.248 117.794 114.554 -0.014 0.000 2.834 11 T HA 0.395 4.757 4.350 0.020 0.000 0.298 11 T C 0.557 175.243 174.700 -0.023 0.000 0.966 11 T CA -0.562 61.526 62.100 -0.019 0.000 1.141 11 T CB 0.331 69.190 68.868 -0.014 0.000 0.905 11 T HN 0.733 nan 8.240 nan 0.000 0.535 12 A N 5.551 128.354 122.820 -0.030 0.000 2.407 12 A HA 0.507 4.839 4.320 0.020 0.000 0.248 12 A C -1.807 175.759 177.584 -0.030 0.000 1.082 12 A CA -1.258 50.759 52.037 -0.032 0.000 0.785 12 A CB -0.475 18.501 19.000 -0.040 0.000 1.020 12 A HN 0.586 nan 8.150 nan 0.000 0.489 13 P HA 0.397 nan 4.420 nan 0.000 0.271 13 P C -0.158 177.121 177.300 -0.035 0.000 1.216 13 P CA 0.032 63.113 63.100 -0.030 0.000 0.776 13 P CB 0.758 32.438 31.700 -0.034 0.000 0.881 14 A N 1.959 124.762 122.820 -0.029 0.000 2.407 14 A HA 0.112 4.444 4.320 0.020 0.000 0.248 14 A C 0.406 177.964 177.584 -0.043 0.000 1.082 14 A CA -0.283 51.736 52.037 -0.029 0.000 0.785 14 A CB -0.069 18.923 19.000 -0.014 0.000 1.020 14 A HN 0.606 nan 8.150 nan 0.000 0.489 15 D N 2.578 122.946 120.400 -0.052 0.000 2.390 15 D HA 0.103 4.755 4.640 0.020 0.000 0.249 15 D C -1.226 175.034 176.300 -0.067 0.000 1.144 15 D CA -1.228 52.725 54.000 -0.078 0.000 0.880 15 D CB 1.108 41.854 40.800 -0.090 0.000 1.182 15 D HN 0.286 nan 8.370 nan 0.000 0.451 16 P HA -0.090 nan 4.420 nan 0.000 0.222 16 P C 1.359 178.625 177.300 -0.056 0.000 1.147 16 P CA 0.909 63.971 63.100 -0.065 0.000 0.790 16 P CB 0.613 32.263 31.700 -0.084 0.000 0.780 17 I N -1.526 118.996 120.570 -0.081 0.000 3.345 17 I HA 0.005 4.187 4.170 0.020 0.000 0.258 17 I C 2.465 178.565 176.117 -0.027 0.000 1.134 17 I CA 0.135 61.402 61.300 -0.055 0.000 1.457 17 I CB -0.403 37.546 38.000 -0.084 0.000 1.425 17 I HN -0.263 nan 8.210 nan 0.000 0.461 18 L N 1.075 122.271 121.223 -0.044 0.000 2.265 18 L HA -0.070 4.282 4.340 0.020 0.000 0.215 18 L C 2.424 179.287 176.870 -0.011 0.000 1.117 18 L CA 1.325 56.150 54.840 -0.024 0.000 0.782 18 L CB -0.909 41.129 42.059 -0.035 0.000 0.914 18 L HN 0.359 nan 8.230 nan 0.000 0.441 19 G N -0.189 108.604 108.800 -0.011 0.000 2.534 19 G HA2 -0.118 3.854 3.960 0.020 0.000 0.217 19 G HA3 -0.118 3.854 3.960 0.020 0.000 0.217 19 G C 1.623 176.549 174.900 0.044 0.000 1.128 19 G CA 0.058 45.163 45.100 0.009 0.000 0.784 19 G HN 0.228 nan 8.290 nan 0.000 0.542 20 L N 0.429 121.685 121.223 0.055 0.000 2.141 20 L HA -0.057 4.295 4.340 0.020 0.000 0.209 20 L C 3.356 180.280 176.870 0.089 0.000 1.094 20 L CA 0.834 55.744 54.840 0.116 0.000 0.763 20 L CB -0.343 41.787 42.059 0.118 0.000 0.908 20 L HN 0.310 nan 8.230 nan 0.000 0.437 21 A N 0.125 122.966 122.820 0.036 0.000 1.917 21 A HA -0.265 4.067 4.320 0.020 0.000 0.219 21 A C 1.928 179.545 177.584 0.056 0.000 1.182 21 A CA 2.161 54.216 52.037 0.030 0.000 0.633 21 A CB -0.524 18.478 19.000 0.005 0.000 0.819 21 A HN 0.398 nan 8.150 nan 0.000 0.448 22 D N -0.105 120.320 120.400 0.042 0.000 2.144 22 D HA -0.081 4.571 4.640 0.020 0.000 0.200 22 D C 1.996 178.319 176.300 0.039 0.000 0.978 22 D CA 1.063 55.082 54.000 0.032 0.000 0.833 22 D CB -0.262 40.552 40.800 0.023 0.000 0.961 22 D HN 0.488 nan 8.370 nan 0.000 0.470 23 L N -0.215 121.056 121.223 0.081 0.000 2.056 23 L HA -0.109 4.242 4.340 0.020 0.000 0.207 23 L C 2.413 179.296 176.870 0.021 0.000 1.078 23 L CA 0.624 55.541 54.840 0.129 0.000 0.749 23 L CB -0.431 41.804 42.059 0.292 0.000 0.901 23 L HN -0.063 nan 8.230 nan 0.000 0.433 24 F N 0.870 120.624 119.950 -0.328 0.000 2.216 24 F HA -0.204 4.334 4.527 0.019 0.000 0.300 24 F C 2.689 178.296 175.800 -0.322 0.000 1.085 24 F CA 1.393 58.978 58.000 -0.692 0.000 1.326 24 F CB -0.158 38.450 39.000 -0.654 0.000 1.027 24 F HN -0.137 nan 8.300 nan 0.000 0.497 25 R N -0.032 120.381 120.500 -0.146 0.000 2.062 25 R HA -0.016 4.336 4.340 0.020 0.000 0.229 25 R C 2.461 178.663 176.300 -0.164 0.000 1.128 25 R CA 1.197 57.209 56.100 -0.147 0.000 0.960 25 R CB -0.639 29.642 30.300 -0.032 0.000 0.855 25 R HN 0.284 nan 8.270 nan 0.000 0.432 26 A N 0.788 123.547 122.820 -0.101 0.000 1.933 26 A HA -0.147 4.185 4.320 0.020 0.000 0.218 26 A C 0.773 178.302 177.584 -0.091 0.000 1.175 26 A CA 1.065 53.061 52.037 -0.068 0.000 0.628 26 A CB -0.562 18.427 19.000 -0.019 0.000 0.814 26 A HN 0.410 nan 8.150 nan 0.000 0.444 27 D N 0.600 120.920 120.400 -0.133 0.000 2.487 27 D HA -0.005 4.647 4.640 0.020 0.000 0.243 27 D C 0.765 176.959 176.300 -0.176 0.000 1.154 27 D CA 0.602 54.530 54.000 -0.121 0.000 0.876 27 D CB 0.510 41.229 40.800 -0.134 0.000 1.161 27 D HN 0.676 nan 8.370 nan 0.000 0.478 28 E N 2.843 122.982 120.200 -0.102 0.000 2.498 28 E HA 0.094 4.456 4.350 0.020 0.000 0.203 28 E C 0.149 176.703 176.600 -0.076 0.000 1.013 28 E CA -0.465 55.877 56.400 -0.098 0.000 0.927 28 E CB 0.367 30.029 29.700 -0.063 0.000 1.012 28 E HN 0.258 nan 8.360 nan 0.000 0.482 29 R N 1.990 122.454 120.500 -0.060 0.000 2.537 29 R HA 0.091 4.443 4.340 0.020 0.000 0.280 29 R C -1.661 174.618 176.300 -0.036 0.000 1.058 29 R CA -1.178 54.905 56.100 -0.028 0.000 1.057 29 R CB 0.194 30.497 30.300 0.006 0.000 0.973 29 R HN -0.019 nan 8.270 nan 0.000 0.438 30 P HA -0.175 nan 4.420 nan 0.000 0.213 30 P C 0.932 178.241 177.300 0.016 0.000 1.170 30 P CA 1.325 64.422 63.100 -0.006 0.000 0.902 30 P CB 0.119 31.822 31.700 0.005 0.000 0.789 31 G N -0.127 108.698 108.800 0.043 0.000 3.279 31 G HA2 -0.029 3.943 3.960 0.020 0.000 0.230 31 G HA3 -0.029 3.943 3.960 0.020 0.000 0.230 31 G C 0.037 175.007 174.900 0.116 0.000 1.230 31 G CA -0.351 44.793 45.100 0.073 0.000 0.891 31 G HN 0.361 nan 8.290 nan 0.000 0.518 32 K N 0.253 120.720 120.400 0.110 0.000 2.489 32 K HA 0.254 4.586 4.320 0.020 0.000 0.278 32 K C -0.645 176.167 176.600 0.354 0.000 1.000 32 K CA 0.119 56.536 56.287 0.218 0.000 1.012 32 K CB 0.899 33.422 32.500 0.040 0.000 0.903 32 K HN 0.046 nan 8.250 nan 0.000 0.485 33 I N 2.399 123.220 120.570 0.419 0.000 2.389 33 I HA 0.095 4.277 4.170 0.020 0.000 0.288 33 I C -0.558 175.696 176.117 0.228 0.000 0.999 33 I CA -1.047 60.423 61.300 0.285 0.000 1.129 33 I CB 1.622 39.720 38.000 0.162 0.000 1.288 33 I HN 0.675 nan 8.210 nan 0.000 0.444 34 N N 7.700 126.314 118.700 -0.144 0.000 2.462 34 N HA 0.359 5.111 4.740 0.020 0.000 0.242 34 N C -0.435 174.932 175.510 -0.238 0.000 1.010 34 N CA -0.156 52.569 53.050 -0.542 0.000 0.939 34 N CB 0.703 38.361 38.487 -1.382 0.000 1.127 34 N HN 0.600 nan 8.380 nan 0.000 0.509 35 L N 2.306 123.479 121.223 -0.082 0.000 3.202 35 L HA 0.419 4.771 4.340 0.020 0.000 0.278 35 L C 1.479 178.365 176.870 0.026 0.000 1.268 35 L CA -0.434 54.389 54.840 -0.029 0.000 1.034 35 L CB 0.633 42.693 42.059 0.002 0.000 1.407 35 L HN 0.541 nan 8.230 nan 0.000 0.581 36 G N 0.775 109.571 108.800 -0.006 0.000 2.542 36 G HA2 0.182 4.154 3.960 0.020 0.000 0.211 36 G HA3 0.182 4.154 3.960 0.020 0.000 0.211 36 G C 0.632 175.573 174.900 0.068 0.000 1.702 36 G CA -0.378 44.743 45.100 0.036 0.000 0.935 36 G HN 0.085 nan 8.290 nan 0.000 0.509 37 I N 2.323 122.909 120.570 0.027 0.000 2.845 37 I HA 0.076 4.258 4.170 0.020 0.000 0.296 37 I C 1.431 177.634 176.117 0.143 0.000 1.216 37 I CA 0.296 61.638 61.300 0.070 0.000 1.438 37 I CB 0.561 38.559 38.000 -0.003 0.000 1.342 37 I HN 0.234 nan 8.210 nan 0.000 0.577 38 G N 6.984 115.965 108.800 0.302 0.000 3.102 38 G HA2 0.386 4.358 3.960 0.020 0.000 0.264 38 G HA3 0.386 4.358 3.960 0.020 0.000 0.264 38 G C -0.022 174.964 174.900 0.143 0.000 0.788 38 G CA -0.254 45.057 45.100 0.352 0.000 2.029 38 G HN 0.518 nan 8.290 nan 0.000 0.608 39 V N -0.633 119.275 119.914 -0.009 0.000 2.715 39 V HA 0.659 4.791 4.120 0.020 0.000 0.310 39 V C -0.388 175.712 176.094 0.012 0.000 1.054 39 V CA -2.042 60.184 62.300 -0.124 0.000 0.928 39 V CB 1.378 32.908 31.823 -0.488 0.000 1.007 39 V HN 0.327 nan 8.190 nan 0.000 0.437 40 Y N 3.029 123.383 120.300 0.091 0.000 2.336 40 Y HA 0.568 5.130 4.550 0.019 0.000 0.331 40 Y C 0.264 176.196 175.900 0.053 0.000 1.211 40 Y CA 0.107 58.261 58.100 0.090 0.000 1.346 40 Y CB 0.847 39.434 38.460 0.212 0.000 1.271 40 Y HN 0.768 nan 8.280 nan 0.000 0.538 41 K N 4.644 124.549 120.400 -0.826 0.000 2.464 41 K HA 0.237 4.569 4.320 0.020 0.000 0.253 41 K C -1.269 174.835 176.600 -0.828 0.000 0.933 41 K CA -1.061 54.898 56.287 -0.547 0.000 0.801 41 K CB 1.713 34.027 32.500 -0.310 0.000 1.271 41 K HN 0.730 nan 8.250 nan 0.000 0.430 42 D N 0.541 120.762 120.400 -0.298 0.000 2.478 42 D HA 0.024 4.676 4.640 0.020 0.000 0.269 42 D C 0.747 176.989 176.300 -0.097 0.000 1.232 42 D CA -0.309 53.632 54.000 -0.099 0.000 1.059 42 D CB 0.525 41.388 40.800 0.106 0.000 1.104 42 D HN 0.353 nan 8.370 nan 0.000 0.566 43 E N -0.930 119.257 120.200 -0.023 0.000 2.273 43 E HA -0.126 4.236 4.350 0.020 0.000 0.198 43 E C 1.386 177.974 176.600 -0.021 0.000 1.002 43 E CA 1.276 57.663 56.400 -0.022 0.000 0.828 43 E CB -0.410 29.293 29.700 0.005 0.000 0.747 43 E HN 0.523 nan 8.360 nan 0.000 0.491 44 T N -0.734 113.813 114.554 -0.013 0.000 3.100 44 T HA 0.173 4.535 4.350 0.020 0.000 0.253 44 T C 1.196 175.886 174.700 -0.017 0.000 1.118 44 T CA 0.689 62.786 62.100 -0.005 0.000 1.058 44 T CB 0.342 69.216 68.868 0.011 0.000 0.953 44 T HN 0.400 nan 8.240 nan 0.000 0.515 45 G N 1.856 110.628 108.800 -0.046 0.000 2.136 45 G HA2 -0.206 3.766 3.960 0.020 0.000 0.242 45 G HA3 -0.206 3.766 3.960 0.020 0.000 0.242 45 G C -0.025 174.847 174.900 -0.046 0.000 0.989 45 G CA -0.165 44.899 45.100 -0.059 0.000 0.682 45 G HN 0.343 nan 8.290 nan 0.000 0.522 46 K N 0.141 120.524 120.400 -0.028 0.000 2.221 46 K HA 0.678 5.010 4.320 0.020 0.000 0.243 46 K C -0.193 176.420 176.600 0.021 0.000 0.968 46 K CA -0.468 55.820 56.287 0.002 0.000 0.846 46 K CB 1.519 34.036 32.500 0.028 0.000 1.141 46 K HN 0.039 nan 8.250 nan 0.000 0.434 47 T N 4.229 118.811 114.554 0.048 0.000 3.029 47 T HA 0.271 4.633 4.350 0.020 0.000 0.346 47 T C -1.889 172.907 174.700 0.160 0.000 1.211 47 T CA -1.169 61.004 62.100 0.122 0.000 1.009 47 T CB 0.574 69.483 68.868 0.068 0.000 1.084 47 T HN 0.364 nan 8.240 nan 0.000 0.536 48 P HA 0.399 nan 4.420 nan 0.000 0.276 48 P C -0.538 176.866 177.300 0.173 0.000 1.252 48 P CA -0.515 62.679 63.100 0.156 0.000 0.802 48 P CB 0.937 32.721 31.700 0.140 0.000 1.035 49 V N 2.216 122.212 119.914 0.137 0.000 2.498 49 V HA 0.099 4.231 4.120 0.020 0.000 0.279 49 V C 1.054 177.217 176.094 0.116 0.000 1.048 49 V CA -0.575 61.805 62.300 0.133 0.000 0.967 49 V CB 0.496 32.385 31.823 0.111 0.000 0.988 49 V HN 0.379 nan 8.190 nan 0.000 0.473 50 L N 3.947 125.241 121.223 0.118 0.000 2.483 50 L HA 0.084 4.436 4.340 0.020 0.000 0.275 50 L C 1.772 178.694 176.870 0.086 0.000 1.220 50 L CA 0.089 54.987 54.840 0.097 0.000 0.833 50 L CB 0.206 42.334 42.059 0.115 0.000 1.102 50 L HN 0.729 nan 8.230 nan 0.000 0.490 51 T N -0.354 114.240 114.554 0.067 0.000 2.777 51 T HA -0.146 4.216 4.350 0.020 0.000 0.266 51 T C 1.949 176.688 174.700 0.064 0.000 1.040 51 T CA 1.634 63.768 62.100 0.058 0.000 1.141 51 T CB -0.068 68.824 68.868 0.040 0.000 0.868 51 T HN 0.871 nan 8.240 nan 0.000 0.444 52 S N 1.331 117.079 115.700 0.079 0.000 2.383 52 S HA -0.098 4.384 4.470 0.020 0.000 0.229 52 S C 2.147 176.796 174.600 0.080 0.000 1.030 52 S CA 0.972 59.225 58.200 0.089 0.000 1.002 52 S CB -0.950 62.341 63.200 0.151 0.000 0.829 52 S HN 0.297 nan 8.310 nan 0.000 0.467 53 V N 1.986 121.959 119.914 0.099 0.000 2.358 53 V HA -0.085 4.047 4.120 0.020 0.000 0.246 53 V C 2.783 178.916 176.094 0.066 0.000 1.047 53 V CA 2.104 64.453 62.300 0.082 0.000 1.035 53 V CB -0.729 31.160 31.823 0.108 0.000 0.658 53 V HN 0.421 nan 8.190 nan 0.000 0.452 54 K N 0.669 121.114 120.400 0.074 0.000 2.097 54 K HA -0.157 4.175 4.320 0.020 0.000 0.206 54 K C 2.064 178.704 176.600 0.067 0.000 1.049 54 K CA 1.569 57.900 56.287 0.072 0.000 0.933 54 K CB -0.273 32.267 32.500 0.067 0.000 0.717 54 K HN 0.383 nan 8.250 nan 0.000 0.442 55 K N -0.574 119.861 120.400 0.059 0.000 2.097 55 K HA -0.043 4.289 4.320 0.020 0.000 0.205 55 K C 2.056 178.699 176.600 0.071 0.000 1.050 55 K CA 1.142 57.463 56.287 0.058 0.000 0.938 55 K CB -0.149 32.376 32.500 0.041 0.000 0.718 55 K HN 0.200 nan 8.250 nan 0.000 0.442 56 A N 1.617 124.466 122.820 0.049 0.000 1.930 56 A HA -0.178 4.154 4.320 0.020 0.000 0.217 56 A C 1.843 179.479 177.584 0.086 0.000 1.175 56 A CA 1.325 53.389 52.037 0.045 0.000 0.627 56 A CB -0.282 18.702 19.000 -0.027 0.000 0.815 56 A HN 0.269 nan 8.150 nan 0.000 0.443 57 E N -0.903 119.337 120.200 0.067 0.000 2.150 57 E HA -0.236 4.125 4.350 0.020 0.000 0.193 57 E C 2.204 178.868 176.600 0.107 0.000 0.985 57 E CA 1.250 57.710 56.400 0.100 0.000 0.814 57 E CB -0.092 29.694 29.700 0.143 0.000 0.752 57 E HN 0.674 nan 8.360 nan 0.000 0.466 58 Q N 0.451 120.311 119.800 0.099 0.000 2.050 58 Q HA -0.225 4.127 4.340 0.020 0.000 0.202 58 Q C 1.843 177.896 176.000 0.088 0.000 0.980 58 Q CA 1.554 57.407 55.803 0.082 0.000 0.840 58 Q CB -0.593 28.193 28.738 0.080 0.000 0.898 58 Q HN 0.391 nan 8.270 nan 0.000 0.424 59 Y N 0.227 120.528 120.300 0.003 0.000 2.128 59 Y HA -0.202 4.358 4.550 0.017 0.000 0.284 59 Y C 1.766 177.662 175.900 -0.006 0.000 1.154 59 Y CA 1.936 60.032 58.100 -0.006 0.000 1.149 59 Y CB -0.250 38.200 38.460 -0.016 0.000 0.976 59 Y HN 0.172 nan 8.280 nan 0.000 0.505 60 L N -0.848 120.388 121.223 0.021 0.000 2.046 60 L HA -0.212 4.140 4.340 0.020 0.000 0.208 60 L C 2.417 179.240 176.870 -0.078 0.000 1.077 60 L CA 1.142 55.951 54.840 -0.052 0.000 0.747 60 L CB -0.743 41.338 42.059 0.036 0.000 0.896 60 L HN 0.322 nan 8.230 nan 0.000 0.432 61 L N 0.465 121.672 121.223 -0.026 0.000 2.083 61 L HA -0.222 4.130 4.340 0.020 0.000 0.209 61 L C 2.403 179.229 176.870 -0.074 0.000 1.083 61 L CA 1.973 56.796 54.840 -0.029 0.000 0.752 61 L CB -0.418 41.641 42.059 -0.001 0.000 0.899 61 L HN 0.271 nan 8.230 nan 0.000 0.433 62 E N -0.862 119.268 120.200 -0.116 0.000 2.230 62 E HA -0.118 4.244 4.350 0.020 0.000 0.192 62 E C 1.429 177.911 176.600 -0.197 0.000 0.987 62 E CA 1.416 57.734 56.400 -0.137 0.000 0.841 62 E CB -0.045 29.580 29.700 -0.126 0.000 0.783 62 E HN 0.621 nan 8.360 nan 0.000 0.481 63 N N -0.307 118.208 118.700 -0.309 0.000 2.197 63 N HA 0.134 4.886 4.740 0.020 0.000 0.201 63 N C -0.241 175.156 175.510 -0.189 0.000 1.148 63 N CA -0.164 52.703 53.050 -0.304 0.000 0.883 63 N CB 0.578 38.733 38.487 -0.553 0.000 1.012 63 N HN 0.095 nan 8.380 nan 0.000 0.507 67 T N 0.246 114.777 114.554 -0.038 0.000 2.830 67 T HA 0.552 4.914 4.350 0.020 0.000 0.322 67 T C -1.389 173.282 174.700 -0.048 0.000 1.501 67 T CA -0.603 61.472 62.100 -0.041 0.000 1.036 67 T CB 1.748 70.596 68.868 -0.034 0.000 1.379 67 T HN -0.063 nan 8.240 nan 0.000 0.493 68 K N 1.914 122.273 120.400 -0.068 0.000 2.478 68 K HA 0.244 4.576 4.320 0.020 0.000 0.205 68 K C 0.476 176.997 176.600 -0.132 0.000 1.033 68 K CA -0.497 55.737 56.287 -0.087 0.000 1.091 68 K CB 0.035 32.476 32.500 -0.099 0.000 0.844 68 K HN 0.456 nan 8.250 nan 0.000 0.507 69 N N 1.330 119.967 118.700 -0.104 0.000 2.345 69 N HA -0.125 4.627 4.740 0.020 0.000 0.243 69 N C -0.388 175.076 175.510 -0.076 0.000 1.246 69 N CA 0.444 53.426 53.050 -0.112 0.000 0.863 69 N CB 0.217 38.690 38.487 -0.024 0.000 1.096 69 N HN -0.046 nan 8.380 nan 0.000 0.446 70 Y N 1.565 121.866 120.300 0.002 0.000 2.903 70 Y HA -0.092 4.472 4.550 0.023 0.000 0.338 70 Y C 1.056 176.960 175.900 0.006 0.000 1.265 70 Y CA 0.447 58.551 58.100 0.006 0.000 1.532 70 Y CB 0.161 38.626 38.460 0.008 0.000 1.293 70 Y HN 0.270 nan 8.280 nan 0.000 0.609 71 L N 2.160 123.493 121.223 0.184 0.000 2.454 71 L HA 0.471 4.823 4.340 0.020 0.000 0.256 71 L C 1.219 178.154 176.870 0.109 0.000 1.136 71 L CA -0.627 54.277 54.840 0.106 0.000 0.804 71 L CB 0.327 42.426 42.059 0.067 0.000 1.181 71 L HN 0.799 nan 8.230 nan 0.000 0.469 72 G N -0.222 108.624 108.800 0.078 0.000 2.634 72 G HA2 0.185 4.157 3.960 0.020 0.000 0.255 72 G HA3 0.185 4.157 3.960 0.020 0.000 0.255 72 G C 1.044 175.976 174.900 0.054 0.000 1.205 72 G CA -0.597 44.539 45.100 0.059 0.000 0.884 72 G HN 0.479 nan 8.290 nan 0.000 0.549 73 I N 0.915 121.496 120.570 0.017 0.000 2.194 73 I HA -0.160 4.022 4.170 0.020 0.000 0.246 73 I C 2.209 178.347 176.117 0.035 0.000 1.093 73 I CA 1.695 62.989 61.300 -0.010 0.000 1.355 73 I CB -0.783 37.167 38.000 -0.082 0.000 1.046 73 I HN 0.632 nan 8.210 nan 0.000 0.413 74 D N 0.104 120.549 120.400 0.075 0.000 2.340 74 D HA 0.211 4.863 4.640 0.020 0.000 0.220 74 D C 1.203 177.607 176.300 0.172 0.000 1.039 74 D CA 0.796 54.896 54.000 0.166 0.000 0.866 74 D CB -0.051 40.946 40.800 0.328 0.000 0.913 74 D HN 0.385 nan 8.370 nan 0.000 0.523 75 G N 0.835 109.704 108.800 0.115 0.000 2.615 75 G HA2 -0.222 3.750 3.960 0.020 0.000 0.218 75 G HA3 -0.222 3.750 3.960 0.020 0.000 0.218 75 G C -0.420 174.526 174.900 0.076 0.000 1.339 75 G CA -0.388 44.755 45.100 0.071 0.000 0.884 75 G HN 0.297 nan 8.290 nan 0.000 0.559 76 I N 3.369 123.963 120.570 0.040 0.000 2.505 76 I HA 0.128 4.310 4.170 0.020 0.000 0.287 76 I C -0.270 175.928 176.117 0.134 0.000 1.104 76 I CA -1.129 60.210 61.300 0.065 0.000 1.387 76 I CB 1.120 39.134 38.000 0.023 0.000 1.404 76 I HN 0.432 nan 8.210 nan 0.000 0.528 77 P HA -0.217 nan 4.420 nan 0.000 0.216 77 P C 1.154 178.498 177.300 0.074 0.000 1.153 77 P CA 1.394 64.546 63.100 0.087 0.000 0.858 77 P CB 0.243 31.978 31.700 0.059 0.000 0.789 78 E N -0.898 119.340 120.200 0.063 0.000 2.118 78 E HA -0.173 4.189 4.350 0.020 0.000 0.195 78 E C 1.940 178.558 176.600 0.031 0.000 0.992 78 E CA 0.802 57.221 56.400 0.032 0.000 0.804 78 E CB -0.826 28.885 29.700 0.018 0.000 0.741 78 E HN 0.268 nan 8.360 nan 0.000 0.458 79 F N 1.053 120.957 119.950 -0.078 0.000 2.126 79 F HA -0.130 4.409 4.527 0.020 0.000 0.299 79 F C 2.156 177.921 175.800 -0.058 0.000 1.096 79 F CA 1.952 59.886 58.000 -0.110 0.000 1.255 79 F CB -0.506 38.429 39.000 -0.107 0.000 0.997 79 F HN -0.006 nan 8.300 nan 0.000 0.479 80 G N 0.086 108.913 108.800 0.045 0.000 2.402 80 G HA2 -0.206 3.766 3.960 0.020 0.000 0.216 80 G HA3 -0.206 3.766 3.960 0.020 0.000 0.216 80 G C 1.842 176.679 174.900 -0.104 0.000 1.162 80 G CA 0.596 45.673 45.100 -0.039 0.000 0.777 80 G HN 0.306 nan 8.290 nan 0.000 0.539 81 R N -0.572 119.888 120.500 -0.067 0.000 2.073 81 R HA -0.060 4.292 4.340 0.020 0.000 0.234 81 R C 2.729 178.970 176.300 -0.097 0.000 1.134 81 R CA 1.433 57.497 56.100 -0.060 0.000 0.952 81 R CB -0.703 29.577 30.300 -0.034 0.000 0.850 81 R HN 0.382 nan 8.270 nan 0.000 0.433 82 C N -0.179 119.033 119.300 -0.146 0.000 2.413 82 C HA -0.090 4.382 4.460 0.020 0.000 0.277 82 C C 2.694 177.567 174.990 -0.196 0.000 1.265 82 C CA 1.030 59.946 59.018 -0.170 0.000 1.752 82 C CB -0.864 26.741 27.740 -0.225 0.000 1.998 82 C HN 0.558 nan 8.230 nan 0.000 0.489 83 T N 0.459 114.836 114.554 -0.295 0.000 2.708 83 T HA -0.206 4.155 4.350 0.020 0.000 0.266 83 T C 1.843 176.428 174.700 -0.191 0.000 1.037 83 T CA 1.435 63.387 62.100 -0.247 0.000 1.146 83 T CB -0.304 68.342 68.868 -0.370 0.000 0.865 83 T HN 0.643 nan 8.240 nan 0.000 0.435 84 Q N 0.512 120.221 119.800 -0.151 0.000 2.124 84 Q HA -0.121 4.231 4.340 0.020 0.000 0.202 84 Q C 2.384 178.343 176.000 -0.068 0.000 0.977 84 Q CA 1.245 56.987 55.803 -0.101 0.000 0.850 84 Q CB -0.113 28.661 28.738 0.059 0.000 0.901 84 Q HN 0.616 nan 8.270 nan 0.000 0.429 85 E N 0.251 120.427 120.200 -0.040 0.000 2.106 85 E HA -0.181 4.181 4.350 0.020 0.000 0.192 85 E C 1.886 178.471 176.600 -0.024 0.000 0.984 85 E CA 0.585 56.981 56.400 -0.006 0.000 0.806 85 E CB 0.013 29.708 29.700 -0.009 0.000 0.750 85 E HN 0.144 nan 8.360 nan 0.000 0.458 86 L N 0.777 121.970 121.223 -0.050 0.000 2.093 86 L HA -0.147 4.205 4.340 0.020 0.000 0.208 86 L C 1.913 178.751 176.870 -0.053 0.000 1.085 86 L CA 1.456 56.287 54.840 -0.015 0.000 0.755 86 L CB -0.160 41.911 42.059 0.021 0.000 0.904 86 L HN 0.116 nan 8.230 nan 0.000 0.435 87 L N -2.359 118.739 121.223 -0.210 0.000 2.049 87 L HA -0.103 4.249 4.340 0.020 0.000 0.203 87 L C 1.939 178.572 176.870 -0.396 0.000 1.074 87 L CA 0.952 55.553 54.840 -0.398 0.000 0.749 87 L CB -0.485 41.038 42.059 -0.894 0.000 0.907 87 L HN 0.141 nan 8.230 nan 0.000 0.439 88 F N -0.168 119.767 119.950 -0.025 0.000 2.746 88 F HA 0.412 4.952 4.527 0.021 0.000 0.297 88 F C 1.141 176.923 175.800 -0.029 0.000 1.113 88 F CA -0.023 57.950 58.000 -0.044 0.000 1.367 88 F CB -0.359 38.613 39.000 -0.047 0.000 1.111 88 F HN 0.085 nan 8.300 nan 0.000 0.590 89 G N 0.479 109.348 108.800 0.115 0.000 2.911 89 G HA2 -0.169 3.803 3.960 0.020 0.000 0.686 89 G HA3 -0.169 3.803 3.960 0.020 0.000 0.686 89 G C 0.253 175.193 174.900 0.067 0.000 1.136 89 G CA -0.801 44.344 45.100 0.075 0.000 0.764 89 G HN 0.060 nan 8.290 nan 0.000 0.626 90 K N 0.723 121.147 120.400 0.041 0.000 2.144 90 K HA -0.069 4.263 4.320 0.020 0.000 0.209 90 K C 2.269 178.886 176.600 0.028 0.000 1.047 90 K CA 2.370 58.674 56.287 0.029 0.000 0.927 90 K CB -0.063 32.449 32.500 0.019 0.000 0.716 90 K HN 1.154 nan 8.250 nan 0.000 0.454 91 G N -0.307 108.510 108.800 0.028 0.000 3.899 91 G HA2 0.083 4.055 3.960 0.020 0.000 0.293 91 G HA3 0.083 4.055 3.960 0.020 0.000 0.293 91 G C -0.462 174.449 174.900 0.018 0.000 1.054 91 G CA -0.383 44.728 45.100 0.019 0.000 0.846 91 G HN 0.177 nan 8.290 nan 0.000 0.525 92 S N 0.081 115.802 115.700 0.035 0.000 2.558 92 S HA 0.332 4.814 4.470 0.020 0.000 0.288 92 S C 1.903 176.493 174.600 -0.015 0.000 1.318 92 S CA 0.364 58.577 58.200 0.022 0.000 1.056 92 S CB 0.970 64.212 63.200 0.071 0.000 0.853 92 S HN 0.584 nan 8.310 nan 0.000 0.505 93 A N 5.022 127.818 122.820 -0.041 0.000 1.969 93 A HA 0.031 4.363 4.320 0.020 0.000 0.218 93 A C 2.103 179.638 177.584 -0.082 0.000 1.169 93 A CA 1.089 53.095 52.037 -0.053 0.000 0.635 93 A CB -0.636 18.332 19.000 -0.054 0.000 0.810 93 A HN 0.875 nan 8.150 nan 0.000 0.445 94 L N -0.551 120.587 121.223 -0.142 0.000 2.042 94 L HA -0.212 4.140 4.340 0.020 0.000 0.210 94 L C 2.435 179.230 176.870 -0.125 0.000 1.076 94 L CA 1.386 56.099 54.840 -0.212 0.000 0.749 94 L CB -0.435 41.325 42.059 -0.499 0.000 0.893 94 L HN 0.416 nan 8.230 nan 0.000 0.432 95 I N -0.618 119.916 120.570 -0.060 0.000 2.233 95 I HA -0.231 3.951 4.170 0.020 0.000 0.243 95 I C 2.155 178.259 176.117 -0.021 0.000 1.093 95 I CA 0.864 62.158 61.300 -0.010 0.000 1.380 95 I CB -0.411 37.611 38.000 0.036 0.000 1.067 95 I HN 0.316 nan 8.210 nan 0.000 0.413 96 N N 0.941 119.628 118.700 -0.022 0.000 2.166 96 N HA -0.161 4.591 4.740 0.020 0.000 0.186 96 N C 1.044 176.539 175.510 -0.025 0.000 1.019 96 N CA 1.316 54.354 53.050 -0.020 0.000 0.856 96 N CB -0.362 38.115 38.487 -0.017 0.000 0.993 96 N HN 0.326 nan 8.380 nan 0.000 0.426 97 D N 0.890 121.267 120.400 -0.037 0.000 2.336 97 D HA 0.031 4.683 4.640 0.020 0.000 0.229 97 D C -0.004 176.273 176.300 -0.038 0.000 1.061 97 D CA 0.117 54.095 54.000 -0.036 0.000 0.875 97 D CB -0.014 40.760 40.800 -0.043 0.000 0.904 97 D HN 0.211 nan 8.370 nan 0.000 0.525 98 K N 0.105 120.481 120.400 -0.040 0.000 3.156 98 K HA -0.246 4.086 4.320 0.020 0.000 0.266 98 K C 0.674 177.242 176.600 -0.053 0.000 0.966 98 K CA 0.236 56.498 56.287 -0.042 0.000 0.719 98 K CB -1.010 31.471 32.500 -0.031 0.000 1.333 98 K HN 0.234 nan 8.250 nan 0.000 0.468 99 R N -0.351 120.108 120.500 -0.069 0.000 2.334 99 R HA 0.200 4.552 4.340 0.020 0.000 0.216 99 R C 0.434 176.685 176.300 -0.083 0.000 0.905 99 R CA 0.521 56.578 56.100 -0.071 0.000 1.064 99 R CB 0.764 31.012 30.300 -0.086 0.000 1.046 99 R HN 0.299 nan 8.270 nan 0.000 0.508 100 A N 1.060 123.827 122.820 -0.089 0.000 2.371 100 A HA 0.667 4.999 4.320 0.020 0.000 0.311 100 A C -0.760 176.737 177.584 -0.145 0.000 1.068 100 A CA -0.800 51.193 52.037 -0.074 0.000 0.744 100 A CB 1.287 20.297 19.000 0.017 0.000 1.239 100 A HN -0.026 nan 8.150 nan 0.000 0.435 101 R N 0.960 121.302 120.500 -0.262 0.000 2.621 101 R HA 0.689 5.041 4.340 0.020 0.000 0.292 101 R C -1.207 174.805 176.300 -0.480 0.000 0.969 101 R CA -0.350 55.382 56.100 -0.612 0.000 0.887 101 R CB 1.840 31.347 30.300 -1.322 0.000 1.180 101 R HN 0.725 nan 8.270 nan 0.000 0.450 102 T N 1.124 115.481 114.554 -0.329 0.000 2.824 102 T HA 0.654 5.016 4.350 0.020 0.000 0.282 102 T C -0.677 174.151 174.700 0.215 0.000 0.993 102 T CA -0.595 61.496 62.100 -0.014 0.000 0.967 102 T CB 1.883 70.761 68.868 0.016 0.000 0.960 102 T HN 0.585 nan 8.240 nan 0.000 0.441 103 A N 3.026 126.060 122.820 0.356 0.000 2.303 103 A HA 0.592 4.924 4.320 0.020 0.000 0.320 103 A C 0.016 177.783 177.584 0.305 0.000 1.192 103 A CA -0.735 51.533 52.037 0.385 0.000 0.821 103 A CB 0.840 20.040 19.000 0.333 0.000 1.188 103 A HN 0.786 nan 8.150 nan 0.000 0.492 104 Q N 1.836 121.809 119.800 0.289 0.000 2.313 104 Q HA 0.407 4.759 4.340 0.020 0.000 0.266 104 Q C -0.060 176.019 176.000 0.132 0.000 0.989 104 Q CA 0.418 56.356 55.803 0.225 0.000 0.890 104 Q CB 0.499 29.212 28.738 -0.041 0.000 1.200 104 Q HN 0.828 nan 8.270 nan 0.000 0.396 105 T N 0.683 115.294 114.554 0.094 0.000 2.887 105 T HA 0.587 4.949 4.350 0.020 0.000 0.292 105 T C -2.698 171.937 174.700 -0.108 0.000 1.087 105 T CA -2.060 60.059 62.100 0.031 0.000 1.009 105 T CB 1.808 70.742 68.868 0.109 0.000 1.203 105 T HN 0.485 nan 8.240 nan 0.000 0.518 106 P HA 0.398 nan 4.420 nan 0.000 0.252 106 P C 0.716 177.956 177.300 -0.102 0.000 1.727 106 P CA 0.629 63.587 63.100 -0.236 0.000 1.134 106 P CB -0.489 30.973 31.700 -0.398 0.000 1.876 107 G N 2.809 111.580 108.800 -0.049 0.000 2.814 107 G HA2 -0.147 3.824 3.960 0.020 0.000 0.677 107 G HA3 -0.147 3.824 3.960 0.020 0.000 0.677 107 G C 0.901 175.802 174.900 0.002 0.000 1.429 107 G CA -0.497 44.596 45.100 -0.010 0.000 0.868 107 G HN 0.437 nan 8.290 nan 0.000 0.553 108 G N -1.290 107.501 108.800 -0.015 0.000 2.422 108 G HA2 0.093 4.065 3.960 0.020 0.000 0.218 108 G HA3 0.093 4.065 3.960 0.020 0.000 0.218 108 G C 1.817 176.737 174.900 0.034 0.000 1.140 108 G CA 2.313 47.400 45.100 -0.022 0.000 0.775 108 G HN 1.212 nan 8.290 nan 0.000 0.545 109 T N 0.958 115.555 114.554 0.072 0.000 2.777 109 T HA -0.028 4.334 4.350 0.020 0.000 0.266 109 T C 2.517 177.259 174.700 0.070 0.000 1.040 109 T CA 1.335 63.512 62.100 0.127 0.000 1.141 109 T CB -0.480 68.481 68.868 0.155 0.000 0.868 109 T HN 0.333 nan 8.240 nan 0.000 0.444 110 G N 1.205 110.033 108.800 0.046 0.000 2.418 110 G HA2 -0.069 3.903 3.960 0.020 0.000 0.217 110 G HA3 -0.069 3.903 3.960 0.020 0.000 0.217 110 G C 1.842 176.796 174.900 0.091 0.000 1.158 110 G CA 0.915 46.045 45.100 0.050 0.000 0.771 110 G HN 0.575 nan 8.290 nan 0.000 0.545 111 A N 0.617 123.486 122.820 0.082 0.000 1.908 111 A HA 0.043 4.375 4.320 0.020 0.000 0.218 111 A C 2.453 180.100 177.584 0.106 0.000 1.181 111 A CA 1.390 53.489 52.037 0.104 0.000 0.627 111 A CB -0.445 18.607 19.000 0.088 0.000 0.818 111 A HN 0.363 nan 8.150 nan 0.000 0.445 112 L N -1.066 120.206 121.223 0.081 0.000 2.046 112 L HA -0.203 4.149 4.340 0.020 0.000 0.208 112 L C 2.785 179.641 176.870 -0.024 0.000 1.077 112 L CA 1.747 56.613 54.840 0.043 0.000 0.747 112 L CB -0.447 41.614 42.059 0.004 0.000 0.896 112 L HN 0.441 nan 8.230 nan 0.000 0.432 113 R N 0.372 120.864 120.500 -0.014 0.000 2.081 113 R HA -0.121 4.230 4.340 0.020 0.000 0.235 113 R C 1.963 178.305 176.300 0.070 0.000 1.131 113 R CA 1.839 57.935 56.100 -0.008 0.000 0.960 113 R CB -1.103 29.209 30.300 0.021 0.000 0.856 113 R HN 0.121 nan 8.270 nan 0.000 0.436 114 V N 1.149 121.130 119.914 0.112 0.000 2.343 114 V HA -0.195 3.937 4.120 0.020 0.000 0.247 114 V C 2.429 178.632 176.094 0.181 0.000 1.051 114 V CA 1.935 64.314 62.300 0.131 0.000 1.036 114 V CB -1.052 30.850 31.823 0.132 0.000 0.654 114 V HN 0.563 nan 8.190 nan 0.000 0.451 115 A N -0.018 122.921 122.820 0.198 0.000 1.877 115 A HA -0.131 4.201 4.320 0.020 0.000 0.216 115 A C 2.441 180.240 177.584 0.359 0.000 1.186 115 A CA 2.158 54.373 52.037 0.295 0.000 0.620 115 A CB -0.821 18.354 19.000 0.292 0.000 0.822 115 A HN 0.568 nan 8.150 nan 0.000 0.443 116 A N 0.020 123.018 122.820 0.296 0.000 1.877 116 A HA -0.198 4.134 4.320 0.020 0.000 0.216 116 A C 1.806 179.514 177.584 0.206 0.000 1.186 116 A CA 1.963 54.184 52.037 0.307 0.000 0.620 116 A CB -0.661 18.438 19.000 0.164 0.000 0.822 116 A HN 0.457 nan 8.150 nan 0.000 0.443 117 D N -1.085 119.412 120.400 0.161 0.000 2.117 117 D HA -0.136 4.516 4.640 0.020 0.000 0.197 117 D C 1.621 178.009 176.300 0.146 0.000 0.987 117 D CA 1.364 55.437 54.000 0.121 0.000 0.829 117 D CB -0.494 40.362 40.800 0.093 0.000 0.961 117 D HN 0.459 nan 8.370 nan 0.000 0.460 118 F N 1.508 121.494 119.950 0.060 0.000 2.069 118 F HA -0.170 4.369 4.527 0.021 0.000 0.298 118 F C 2.107 177.948 175.800 0.068 0.000 1.113 118 F CA 1.292 59.326 58.000 0.057 0.000 1.214 118 F CB -0.535 38.508 39.000 0.073 0.000 0.978 118 F HN -0.108 nan 8.300 nan 0.000 0.474 119 L N 0.144 121.326 121.223 -0.069 0.000 2.017 119 L HA -0.217 4.135 4.340 0.020 0.000 0.208 119 L C 2.869 179.655 176.870 -0.141 0.000 1.073 119 L CA 1.366 56.098 54.840 -0.180 0.000 0.745 119 L CB -1.383 40.708 42.059 0.053 0.000 0.894 119 L HN 0.289 nan 8.230 nan 0.000 0.432 120 A N 0.235 123.035 122.820 -0.033 0.000 1.908 120 A HA -0.227 4.105 4.320 0.020 0.000 0.218 120 A C 2.278 179.831 177.584 -0.053 0.000 1.181 120 A CA 1.920 53.945 52.037 -0.021 0.000 0.627 120 A CB -0.323 18.691 19.000 0.024 0.000 0.818 120 A HN 0.398 nan 8.150 nan 0.000 0.445 121 K N -0.909 119.449 120.400 -0.070 0.000 2.262 121 K HA 0.084 4.416 4.320 0.020 0.000 0.200 121 K C 0.760 177.294 176.600 -0.110 0.000 1.049 121 K CA 0.882 57.130 56.287 -0.066 0.000 0.979 121 K CB 0.100 32.582 32.500 -0.031 0.000 0.773 121 K HN 0.398 nan 8.250 nan 0.000 0.474 122 N N 0.613 119.178 118.700 -0.225 0.000 2.184 122 N HA 0.001 4.753 4.740 0.020 0.000 0.206 122 N C 0.222 175.591 175.510 -0.235 0.000 1.151 122 N CA 0.434 53.333 53.050 -0.252 0.000 0.878 122 N CB 1.239 39.494 38.487 -0.386 0.000 1.014 122 N HN 0.214 nan 8.380 nan 0.000 0.512 123 T N -2.391 112.033 114.554 -0.217 0.000 2.831 123 T HA 0.290 4.652 4.350 0.020 0.000 0.287 123 T C 0.921 175.580 174.700 -0.069 0.000 1.070 123 T CA -0.547 61.474 62.100 -0.132 0.000 1.010 123 T CB 1.513 70.296 68.868 -0.141 0.000 1.264 123 T HN -0.071 nan 8.240 nan 0.000 0.532 124 S N -0.573 115.109 115.700 -0.031 0.000 2.575 124 S HA 0.230 4.711 4.470 0.020 0.000 0.215 124 S C 0.641 175.241 174.600 0.000 0.000 0.966 124 S CA -0.489 57.705 58.200 -0.009 0.000 0.911 124 S CB -0.616 62.589 63.200 0.009 0.000 0.780 124 S HN 0.652 nan 8.310 nan 0.000 0.514 125 V N 2.998 122.908 119.914 -0.007 0.000 2.617 125 V HA 0.195 4.327 4.120 0.020 0.000 0.304 125 V C 0.356 176.445 176.094 -0.007 0.000 1.040 125 V CA 0.472 62.774 62.300 0.003 0.000 1.149 125 V CB 0.144 31.966 31.823 -0.003 0.000 0.914 125 V HN 0.358 nan 8.190 nan 0.000 0.487 134 W N 4.265 125.407 121.300 -0.263 0.000 2.391 134 W HA 0.754 5.425 4.660 0.019 0.000 0.311 134 W C 0.016 176.458 176.519 -0.128 0.000 1.087 134 W CA -0.673 56.582 57.345 -0.151 0.000 1.209 134 W CB 1.876 31.255 29.460 -0.135 0.000 1.273 134 W HN 0.584 nan 8.180 nan 0.000 0.482 135 V N 0.809 120.715 119.914 -0.014 0.000 2.960 135 V HA 0.756 4.888 4.120 0.020 0.000 0.315 135 V C 0.231 175.906 176.094 -0.699 0.000 1.087 135 V CA -1.243 60.937 62.300 -0.200 0.000 0.982 135 V CB 1.179 32.962 31.823 -0.068 0.000 1.039 135 V HN 0.537 nan 8.190 nan 0.000 0.437 136 S N 2.001 117.190 115.700 -0.853 0.000 2.593 136 S HA 0.359 4.841 4.470 0.020 0.000 0.269 136 S C -0.120 174.251 174.600 -0.382 0.000 1.334 136 S CA -0.152 57.443 58.200 -1.009 0.000 1.015 136 S CB 0.471 63.270 63.200 -0.668 0.000 0.912 136 S HN 1.226 nan 8.310 nan 0.000 0.541 137 N N 2.155 120.730 118.700 -0.209 0.000 2.479 137 N HA 0.518 5.270 4.740 0.020 0.000 0.261 137 N C -2.680 172.892 175.510 0.103 0.000 0.979 137 N CA -1.959 51.077 53.050 -0.023 0.000 0.930 137 N CB 1.592 40.092 38.487 0.021 0.000 1.172 137 N HN 0.449 nan 8.380 nan 0.000 0.499 138 P HA 0.317 nan 4.420 nan 0.000 0.279 138 P C -0.792 176.493 177.300 -0.025 0.000 1.276 138 P CA -0.431 62.674 63.100 0.009 0.000 0.801 138 P CB 1.572 33.265 31.700 -0.011 0.000 1.127 139 S N -1.314 114.369 115.700 -0.027 0.000 2.720 139 S HA 0.431 4.913 4.470 0.020 0.000 0.287 139 S C -1.802 172.831 174.600 0.055 0.000 1.168 139 S CA -0.684 57.534 58.200 0.030 0.000 0.832 139 S CB 0.316 63.604 63.200 0.147 0.000 1.166 139 S HN 0.437 nan 8.310 nan 0.000 0.493 140 W N 4.397 125.621 121.300 -0.126 0.000 2.381 140 W HA 0.317 4.988 4.660 0.019 0.000 0.321 140 W C -1.628 174.756 176.519 -0.224 0.000 1.407 140 W CA -1.639 55.545 57.345 -0.269 0.000 1.274 140 W CB 0.457 29.610 29.460 -0.511 0.000 1.310 140 W HN 0.533 nan 8.180 nan 0.000 0.551 141 P HA -0.322 nan 4.420 nan 0.000 0.217 141 P C 1.182 178.228 177.300 -0.423 0.000 1.151 141 P CA 2.025 64.918 63.100 -0.344 0.000 0.849 141 P CB 0.237 31.739 31.700 -0.330 0.000 0.787 142 N N -1.067 117.123 118.700 -0.850 0.000 2.520 142 N HA -0.131 4.621 4.740 0.020 0.000 0.185 142 N C 1.692 177.040 175.510 -0.271 0.000 1.068 142 N CA 0.642 53.273 53.050 -0.698 0.000 0.911 142 N CB -0.773 37.021 38.487 -1.154 0.000 0.961 142 N HN 0.353 nan 8.380 nan 0.000 0.446 143 H N -0.526 118.506 119.070 -0.063 0.000 2.321 143 H HA -0.071 4.497 4.556 0.020 0.000 0.300 143 H C 1.967 177.384 175.328 0.147 0.000 1.087 143 H CA 1.195 57.342 56.048 0.166 0.000 1.319 143 H CB 0.215 30.162 29.762 0.308 0.000 1.379 143 H HN 0.153 nan 8.280 nan 0.000 0.501 144 K N 0.622 121.140 120.400 0.198 0.000 2.057 144 K HA -0.132 4.200 4.320 0.020 0.000 0.207 144 K C 2.309 178.941 176.600 0.054 0.000 1.049 144 K CA 1.529 57.889 56.287 0.122 0.000 0.931 144 K CB 0.071 32.590 32.500 0.033 0.000 0.714 144 K HN 0.122 nan 8.250 nan 0.000 0.440 145 S N 0.553 116.234 115.700 -0.032 0.000 2.370 145 S HA -0.129 4.353 4.470 0.020 0.000 0.226 145 S C 2.002 176.555 174.600 -0.079 0.000 1.033 145 S CA 1.429 59.587 58.200 -0.070 0.000 1.011 145 S CB -0.239 62.885 63.200 -0.126 0.000 0.852 145 S HN 0.126 nan 8.310 nan 0.000 0.457 146 V N 1.070 120.902 119.914 -0.137 0.000 2.270 146 V HA -0.137 3.995 4.120 0.020 0.000 0.245 146 V C 1.988 177.935 176.094 -0.245 0.000 1.043 146 V CA 1.713 63.872 62.300 -0.236 0.000 1.014 146 V CB -0.842 30.753 31.823 -0.379 0.000 0.645 146 V HN 0.384 nan 8.190 nan 0.000 0.447 147 F N 0.760 120.727 119.950 0.028 0.000 2.186 147 F HA -0.084 4.455 4.527 0.020 0.000 0.299 147 F C 2.224 178.017 175.800 -0.011 0.000 1.090 147 F CA 1.488 59.494 58.000 0.009 0.000 1.307 147 F CB -1.079 37.916 39.000 -0.008 0.000 1.019 147 F HN 0.194 nan 8.300 nan 0.000 0.489 148 N N -0.225 118.551 118.700 0.127 0.000 2.166 148 N HA -0.191 4.561 4.740 0.020 0.000 0.186 148 N C 2.038 177.565 175.510 0.029 0.000 1.019 148 N CA 1.310 54.394 53.050 0.055 0.000 0.856 148 N CB -0.190 38.308 38.487 0.019 0.000 0.993 148 N HN 0.266 nan 8.380 nan 0.000 0.426 149 S N 0.602 116.307 115.700 0.008 0.000 2.399 149 S HA -0.060 4.422 4.470 0.020 0.000 0.231 149 S C 1.865 176.472 174.600 0.012 0.000 1.022 149 S CA 0.957 59.154 58.200 -0.004 0.000 0.983 149 S CB -0.184 63.000 63.200 -0.026 0.000 0.803 149 S HN 0.316 nan 8.310 nan 0.000 0.480 150 A N 0.501 123.341 122.820 0.034 0.000 2.238 150 A HA 0.561 4.893 4.320 0.020 0.000 0.208 150 A C 1.707 179.319 177.584 0.047 0.000 1.177 150 A CA 0.558 52.625 52.037 0.049 0.000 0.804 150 A CB -1.087 17.966 19.000 0.089 0.000 0.823 150 A HN 1.603 nan 8.150 nan 0.000 0.482 151 G N -1.496 107.327 108.800 0.039 0.000 2.141 151 G HA2 -0.191 3.781 3.960 0.020 0.000 0.231 151 G HA3 -0.191 3.781 3.960 0.020 0.000 0.231 151 G C 0.103 175.018 174.900 0.024 0.000 0.984 151 G CA 0.354 45.468 45.100 0.024 0.000 0.660 151 G HN 0.406 nan 8.290 nan 0.000 0.525 155 V N 2.057 121.867 119.914 -0.173 0.000 2.495 155 V HA 0.635 4.766 4.120 0.020 0.000 0.298 155 V C -0.300 175.594 176.094 -0.333 0.000 1.031 155 V CA -0.772 61.387 62.300 -0.235 0.000 0.871 155 V CB 1.489 33.254 31.823 -0.097 0.000 0.988 155 V HN 0.569 nan 8.190 nan 0.000 0.432 156 R N 2.673 122.842 120.500 -0.552 0.000 2.803 156 R HA 0.640 4.992 4.340 0.020 0.000 0.276 156 R C -0.689 175.391 176.300 -0.367 0.000 0.978 156 R CA -0.752 54.950 56.100 -0.664 0.000 0.939 156 R CB 2.283 31.663 30.300 -1.534 0.000 1.179 156 R HN 0.729 nan 8.270 nan 0.000 0.472 157 E N 1.456 121.577 120.200 -0.132 0.000 2.202 157 E HA 0.325 4.686 4.350 0.020 0.000 0.272 157 E C -1.007 175.764 176.600 0.286 0.000 0.951 157 E CA -0.745 55.665 56.400 0.016 0.000 0.813 157 E CB 1.669 31.350 29.700 -0.032 0.000 1.151 157 E HN 0.422 nan 8.360 nan 0.000 0.398 158 Y N -0.465 119.974 120.300 0.232 0.000 2.446 158 Y HA 0.705 5.267 4.550 0.020 0.000 0.345 158 Y C -0.248 175.731 175.900 0.131 0.000 0.984 158 Y CA -1.671 56.531 58.100 0.171 0.000 1.058 158 Y CB 0.673 39.161 38.460 0.047 0.000 1.220 158 Y HN 0.506 nan 8.280 nan 0.000 0.455 159 A N 2.784 125.782 122.820 0.297 0.000 2.531 159 A HA 0.253 4.585 4.320 0.020 0.000 0.236 159 A C -0.614 177.182 177.584 0.354 0.000 1.062 159 A CA 0.690 52.864 52.037 0.228 0.000 0.760 159 A CB -0.248 18.835 19.000 0.138 0.000 0.995 159 A HN 1.084 nan 8.150 nan 0.000 0.501 160 Y N 0.944 121.315 120.300 0.119 0.000 3.299 160 Y HA 0.219 4.781 4.550 0.020 0.000 0.195 160 Y C -0.187 175.782 175.900 0.115 0.000 0.972 160 Y CA 0.056 58.226 58.100 0.118 0.000 1.633 160 Y CB 0.073 38.560 38.460 0.044 0.000 1.465 160 Y HN 0.655 nan 8.280 nan 0.000 0.367 161 Y N 3.137 123.495 120.300 0.098 0.000 2.316 161 Y HA 0.352 4.914 4.550 0.020 0.000 0.331 161 Y C -0.471 175.431 175.900 0.004 0.000 1.083 161 Y CA -0.948 57.167 58.100 0.025 0.000 1.206 161 Y CB 0.639 39.196 38.460 0.161 0.000 1.195 161 Y HN 0.133 nan 8.280 nan 0.000 0.497 162 D N 5.055 125.115 120.400 -0.566 0.000 2.456 162 D HA 0.248 4.900 4.640 0.020 0.000 0.219 162 D C 0.610 176.398 176.300 -0.852 0.000 1.126 162 D CA 0.219 53.917 54.000 -0.503 0.000 0.890 162 D CB 1.145 41.724 40.800 -0.369 0.000 1.025 162 D HN 0.809 nan 8.370 nan 0.000 0.511 163 A N 4.085 126.578 122.820 -0.546 0.000 2.076 163 A HA -0.171 4.161 4.320 0.020 0.000 0.220 163 A C 1.795 179.042 177.584 -0.562 0.000 1.160 163 A CA 1.220 53.008 52.037 -0.415 0.000 0.653 163 A CB -0.124 18.848 19.000 -0.046 0.000 0.801 163 A HN 0.655 nan 8.150 nan 0.000 0.455 164 E N -0.487 119.428 120.200 -0.475 0.000 2.086 164 E HA -0.097 4.265 4.350 0.020 0.000 0.190 164 E C 1.071 177.322 176.600 -0.582 0.000 0.975 164 E CA 1.259 57.396 56.400 -0.438 0.000 0.813 164 E CB -0.178 29.373 29.700 -0.250 0.000 0.768 164 E HN 0.745 nan 8.360 nan 0.000 0.457 165 N N -0.112 118.276 118.700 -0.520 0.000 2.280 165 N HA 0.014 4.766 4.740 0.020 0.000 0.192 165 N C -0.801 174.480 175.510 -0.382 0.000 1.109 165 N CA 0.019 52.838 53.050 -0.384 0.000 0.855 165 N CB 0.409 38.764 38.487 -0.220 0.000 0.974 165 N HN 0.107 nan 8.380 nan 0.000 0.482 166 H N -0.467 118.325 119.070 -0.463 0.000 2.677 166 H HA -0.159 4.409 4.556 0.020 0.000 0.321 166 H C -0.217 174.995 175.328 -0.194 0.000 1.171 166 H CA 1.154 56.940 56.048 -0.437 0.000 1.139 166 H CB -1.863 27.564 29.762 -0.557 0.000 1.515 166 H HN 0.263 nan 8.280 nan 0.000 0.423 167 T N -0.776 113.631 114.554 -0.246 0.000 2.754 167 T HA 0.528 4.890 4.350 0.020 0.000 0.296 167 T C -0.506 174.101 174.700 -0.155 0.000 1.205 167 T CA -0.843 61.203 62.100 -0.090 0.000 1.009 167 T CB 1.965 70.786 68.868 -0.079 0.000 1.368 167 T HN 0.256 nan 8.240 nan 0.000 0.509 168 L N 2.653 123.798 121.223 -0.129 0.000 2.315 168 L HA 0.385 4.737 4.340 0.020 0.000 0.283 168 L C -0.352 176.430 176.870 -0.147 0.000 1.089 168 L CA -0.320 54.374 54.840 -0.242 0.000 0.833 168 L CB 0.488 42.389 42.059 -0.264 0.000 1.170 168 L HN 0.630 nan 8.230 nan 0.000 0.442 169 D N 4.474 124.783 120.400 -0.151 0.000 2.517 169 D HA -0.051 4.601 4.640 0.020 0.000 0.220 169 D C 0.852 177.155 176.300 0.005 0.000 1.158 169 D CA -0.016 53.946 54.000 -0.063 0.000 0.992 169 D CB 0.326 41.083 40.800 -0.071 0.000 1.058 169 D HN 0.487 nan 8.370 nan 0.000 0.516 170 F N 2.311 122.193 119.950 -0.114 0.000 2.126 170 F HA -0.191 4.348 4.527 0.020 0.000 0.299 170 F C 1.788 177.567 175.800 -0.034 0.000 1.096 170 F CA 1.307 59.260 58.000 -0.078 0.000 1.255 170 F CB 0.274 39.230 39.000 -0.074 0.000 0.997 170 F HN 0.299 nan 8.300 nan 0.000 0.479 171 D N 0.043 120.473 120.400 0.050 0.000 2.123 171 D HA -0.187 4.465 4.640 0.020 0.000 0.196 171 D C 2.343 178.603 176.300 -0.067 0.000 0.992 171 D CA 1.548 55.536 54.000 -0.020 0.000 0.833 171 D CB -0.563 40.248 40.800 0.019 0.000 0.954 171 D HN 0.362 nan 8.370 nan 0.000 0.455 172 A N 1.079 123.874 122.820 -0.042 0.000 1.969 172 A HA -0.094 4.238 4.320 0.020 0.000 0.218 172 A C 2.277 179.842 177.584 -0.031 0.000 1.169 172 A CA 0.633 52.656 52.037 -0.024 0.000 0.635 172 A CB -0.685 18.315 19.000 -0.000 0.000 0.810 172 A HN 0.252 nan 8.150 nan 0.000 0.445 173 L N -0.287 120.890 121.223 -0.076 0.000 1.994 173 L HA -0.168 4.184 4.340 0.020 0.000 0.208 173 L C 2.271 179.030 176.870 -0.186 0.000 1.071 173 L CA 1.435 56.228 54.840 -0.078 0.000 0.745 173 L CB -0.274 41.698 42.059 -0.144 0.000 0.892 173 L HN 0.290 nan 8.230 nan 0.000 0.431 174 I N 0.218 120.613 120.570 -0.291 0.000 2.163 174 I HA -0.356 3.826 4.170 0.020 0.000 0.243 174 I C 2.341 178.390 176.117 -0.112 0.000 1.085 174 I CA 1.848 63.015 61.300 -0.222 0.000 1.347 174 I CB -1.838 36.015 38.000 -0.245 0.000 1.044 174 I HN 0.530 nan 8.210 nan 0.000 0.408 175 N N 0.746 119.394 118.700 -0.087 0.000 2.069 175 N HA -0.208 4.544 4.740 0.020 0.000 0.191 175 N C 2.070 177.553 175.510 -0.045 0.000 1.031 175 N CA 2.130 55.153 53.050 -0.045 0.000 0.852 175 N CB 0.177 38.649 38.487 -0.025 0.000 1.018 175 N HN 0.422 nan 8.380 nan 0.000 0.423 176 S N 0.832 116.507 115.700 -0.041 0.000 2.383 176 S HA -0.065 4.417 4.470 0.020 0.000 0.227 176 S C 2.047 176.528 174.600 -0.199 0.000 1.026 176 S CA 0.614 58.796 58.200 -0.030 0.000 0.981 176 S CB -0.639 62.606 63.200 0.075 0.000 0.818 176 S HN 0.319 nan 8.310 nan 0.000 0.472 177 L N 1.357 122.403 121.223 -0.296 0.000 2.465 177 L HA 0.061 4.413 4.340 0.020 0.000 0.224 177 L C 1.760 178.454 176.870 -0.294 0.000 1.145 177 L CA 0.595 55.092 54.840 -0.571 0.000 0.834 177 L CB -0.705 40.984 42.059 -0.617 0.000 0.944 177 L HN 0.309 nan 8.230 nan 0.000 0.451 178 N N 0.018 118.653 118.700 -0.107 0.000 2.512 178 N HA -0.181 4.571 4.740 0.020 0.000 0.183 178 N C 1.606 177.103 175.510 -0.022 0.000 1.073 178 N CA 0.543 53.596 53.050 0.005 0.000 0.911 178 N CB 0.094 38.584 38.487 0.004 0.000 0.964 178 N HN 0.331 nan 8.380 nan 0.000 0.447 179 E N -0.146 119.983 120.200 -0.118 0.000 2.478 179 E HA 0.155 4.517 4.350 0.020 0.000 0.194 179 E C -0.280 176.299 176.600 -0.034 0.000 1.045 179 E CA -0.248 56.142 56.400 -0.018 0.000 0.868 179 E CB 0.187 29.940 29.700 0.089 0.000 0.885 179 E HN 0.247 nan 8.360 nan 0.000 0.505 180 A N 1.313 123.920 122.820 -0.355 0.000 2.366 180 A HA 0.231 4.563 4.320 0.020 0.000 0.272 180 A C -0.272 177.407 177.584 0.158 0.000 1.135 180 A CA -0.330 51.485 52.037 -0.370 0.000 0.804 180 A CB 0.553 18.780 19.000 -1.288 0.000 1.064 180 A HN 0.255 nan 8.150 nan 0.000 0.499 181 Q N 0.871 120.820 119.800 0.249 0.000 2.193 181 Q HA 0.578 4.930 4.340 0.020 0.000 0.246 181 Q C 0.230 176.413 176.000 0.304 0.000 0.959 181 Q CA -0.662 55.290 55.803 0.249 0.000 0.904 181 Q CB 1.571 30.421 28.738 0.188 0.000 1.238 181 Q HN 0.904 nan 8.270 nan 0.000 0.469 182 A N 0.391 123.337 122.820 0.209 0.000 2.540 182 A HA 0.407 4.739 4.320 0.020 0.000 0.239 182 A C 1.080 178.772 177.584 0.181 0.000 1.061 182 A CA 0.889 53.034 52.037 0.180 0.000 0.758 182 A CB -0.734 18.315 19.000 0.082 0.000 0.991 182 A HN 0.981 nan 8.150 nan 0.000 0.502 183 G N 1.934 110.854 108.800 0.200 0.000 2.194 183 G HA2 -0.172 3.800 3.960 0.020 0.000 0.236 183 G HA3 -0.172 3.800 3.960 0.020 0.000 0.236 183 G C -0.083 174.917 174.900 0.166 0.000 0.987 183 G CA 0.308 45.502 45.100 0.156 0.000 0.635 183 G HN 0.812 nan 8.290 nan 0.000 0.520 184 D N 0.004 120.541 120.400 0.228 0.000 2.283 184 D HA 0.562 5.214 4.640 0.020 0.000 0.248 184 D C 0.480 176.881 176.300 0.168 0.000 1.072 184 D CA -0.178 53.949 54.000 0.210 0.000 0.929 184 D CB 1.833 42.824 40.800 0.318 0.000 1.182 184 D HN 0.126 nan 8.370 nan 0.000 0.433 185 V N 1.790 121.760 119.914 0.093 0.000 2.481 185 V HA 0.339 4.471 4.120 0.020 0.000 0.286 185 V C 0.022 176.089 176.094 -0.045 0.000 1.042 185 V CA -0.631 61.676 62.300 0.012 0.000 0.928 185 V CB 1.792 33.560 31.823 -0.091 0.000 0.986 185 V HN 0.224 nan 8.190 nan 0.000 0.462 186 V N 6.200 126.023 119.914 -0.153 0.000 2.409 186 V HA 0.433 4.565 4.120 0.020 0.000 0.291 186 V C -0.270 175.512 176.094 -0.519 0.000 1.020 186 V CA -0.499 61.569 62.300 -0.387 0.000 0.848 186 V CB 1.706 33.117 31.823 -0.687 0.000 0.990 186 V HN 0.709 nan 8.190 nan 0.000 0.430 187 L N 5.589 126.533 121.223 -0.464 0.000 2.275 187 L HA 0.656 5.008 4.340 0.020 0.000 0.288 187 L C -1.321 175.248 176.870 -0.501 0.000 1.046 187 L CA -0.063 54.518 54.840 -0.432 0.000 0.805 187 L CB 0.780 42.638 42.059 -0.335 0.000 1.193 187 L HN 0.484 nan 8.230 nan 0.000 0.426 188 F N 2.541 122.325 119.950 -0.276 0.000 2.532 188 F HA 0.431 4.970 4.527 0.019 0.000 0.321 188 F C 0.156 175.974 175.800 0.029 0.000 1.089 188 F CA -0.643 57.262 58.000 -0.157 0.000 0.926 188 F CB 1.372 40.018 39.000 -0.590 0.000 1.168 188 F HN 0.374 nan 8.300 nan 0.000 0.459 189 H N 1.535 120.821 119.070 0.360 0.000 2.668 189 H HA 0.155 4.723 4.556 0.020 0.000 0.303 189 H C 1.021 176.674 175.328 0.541 0.000 1.074 189 H CA 0.143 56.412 56.048 0.368 0.000 1.406 189 H CB 1.577 31.516 29.762 0.294 0.000 1.442 189 H HN 0.958 nan 8.280 nan 0.000 0.482 190 G N 3.124 112.267 108.800 0.572 0.000 2.476 190 G HA2 -0.215 3.757 3.960 0.020 0.000 0.218 190 G HA3 -0.215 3.757 3.960 0.020 0.000 0.218 190 G C 0.596 175.783 174.900 0.477 0.000 1.164 190 G CA 1.251 46.530 45.100 0.298 0.000 0.768 190 G HN 0.777 nan 8.290 nan 0.000 0.560 191 C N -5.439 114.254 119.300 0.656 0.000 3.275 191 C HA 0.513 4.985 4.460 0.020 0.000 0.340 191 C C 0.412 175.711 174.990 0.515 0.000 1.366 191 C CA -0.925 58.446 59.018 0.588 0.000 1.227 191 C CB 0.665 28.738 27.740 0.556 0.000 1.512 191 C HN 0.966 nan 8.230 nan 0.000 0.461 192 C N 2.378 121.909 119.300 0.386 0.000 3.896 192 C HA -0.128 4.344 4.460 0.020 0.000 0.300 192 C C 0.616 175.760 174.990 0.257 0.000 1.322 192 C CA 1.163 60.317 59.018 0.226 0.000 2.130 192 C CB -3.331 24.428 27.740 0.032 0.000 1.363 192 C HN 1.264 nan 8.230 nan 0.000 0.642 193 H N 1.790 120.990 119.070 0.216 0.000 3.167 193 H HA 0.001 4.569 4.556 0.020 0.000 0.306 193 H C 0.533 175.870 175.328 0.014 0.000 0.965 193 H CA 1.652 57.735 56.048 0.059 0.000 1.408 193 H CB 0.390 30.133 29.762 -0.032 0.000 1.406 193 H HN 0.813 nan 8.280 nan 0.000 0.576 194 N N 6.396 124.897 118.700 -0.330 0.000 2.424 194 N HA 0.155 4.907 4.740 0.020 0.000 0.271 194 N C -1.959 173.303 175.510 -0.413 0.000 0.985 194 N CA -1.851 51.102 53.050 -0.161 0.000 0.921 194 N CB 1.417 39.942 38.487 0.064 0.000 1.149 194 N HN 0.440 nan 8.380 nan 0.000 0.492 195 P HA 0.051 nan 4.420 nan 0.000 0.267 195 P C 0.988 178.011 177.300 -0.462 0.000 1.289 195 P CA 0.343 63.143 63.100 -0.499 0.000 0.866 195 P CB 0.326 31.593 31.700 -0.721 0.000 1.309 196 T N -3.818 110.535 114.554 -0.334 0.000 2.915 196 T HA 0.069 4.431 4.350 0.020 0.000 0.269 196 T C 1.776 176.554 174.700 0.129 0.000 1.071 196 T CA 1.409 63.377 62.100 -0.222 0.000 1.132 196 T CB -1.412 67.314 68.868 -0.236 0.000 0.878 196 T HN 0.195 nan 8.240 nan 0.000 0.479 197 G N 1.230 110.157 108.800 0.211 0.000 2.189 197 G HA2 -0.191 3.781 3.960 0.020 0.000 0.267 197 G HA3 -0.191 3.781 3.960 0.020 0.000 0.267 197 G C 0.029 175.083 174.900 0.256 0.000 0.975 197 G CA 0.205 45.444 45.100 0.232 0.000 0.644 197 G HN 0.607 nan 8.290 nan 0.000 0.537 198 I N 1.729 122.461 120.570 0.270 0.000 2.312 198 I HA 0.437 4.618 4.170 0.020 0.000 0.290 198 I C -0.504 175.764 176.117 0.252 0.000 1.008 198 I CA -0.923 60.520 61.300 0.238 0.000 1.226 198 I CB 1.172 39.305 38.000 0.221 0.000 1.371 198 I HN -0.047 nan 8.210 nan 0.000 0.468 199 D N 7.681 128.216 120.400 0.225 0.000 2.299 199 D HA 0.524 5.176 4.640 0.020 0.000 0.243 199 D C -2.351 173.983 176.300 0.058 0.000 0.982 199 D CA -1.381 52.764 54.000 0.242 0.000 0.924 199 D CB 1.449 42.459 40.800 0.351 0.000 1.238 199 D HN 0.182 nan 8.370 nan 0.000 0.484 200 P HA 0.142 nan 4.420 nan 0.000 0.274 200 P C -0.045 177.119 177.300 -0.226 0.000 1.231 200 P CA -0.271 62.584 63.100 -0.408 0.000 0.790 200 P CB 0.417 31.475 31.700 -1.070 0.000 0.951 201 T N -0.317 114.138 114.554 -0.165 0.000 2.828 201 T HA 0.089 4.451 4.350 0.020 0.000 0.290 201 T C 1.109 175.876 174.700 0.111 0.000 1.019 201 T CA -0.602 61.496 62.100 -0.003 0.000 1.031 201 T CB 0.261 69.092 68.868 -0.060 0.000 1.001 201 T HN 0.176 nan 8.240 nan 0.000 0.531 202 L N 0.665 122.017 121.223 0.216 0.000 2.129 202 L HA -0.037 4.315 4.340 0.020 0.000 0.212 202 L C 2.305 179.297 176.870 0.204 0.000 1.087 202 L CA 1.908 56.921 54.840 0.289 0.000 0.757 202 L CB -1.134 41.033 42.059 0.179 0.000 0.896 202 L HN 0.798 nan 8.230 nan 0.000 0.434 203 E N -0.769 119.476 120.200 0.075 0.000 2.152 203 E HA -0.161 4.201 4.350 0.020 0.000 0.192 203 E C 2.208 178.798 176.600 -0.017 0.000 0.983 203 E CA 1.085 57.498 56.400 0.022 0.000 0.818 203 E CB -0.185 29.493 29.700 -0.036 0.000 0.758 203 E HN 0.630 nan 8.360 nan 0.000 0.467 204 Q N -1.076 118.641 119.800 -0.138 0.000 2.172 204 Q HA -0.103 4.249 4.340 0.020 0.000 0.200 204 Q C 1.708 177.761 176.000 0.089 0.000 0.964 204 Q CA 0.986 56.613 55.803 -0.294 0.000 0.855 204 Q CB -0.180 28.145 28.738 -0.688 0.000 0.918 204 Q HN 0.404 nan 8.270 nan 0.000 0.444 205 W N 1.463 122.837 121.300 0.123 0.000 2.355 205 W HA -0.179 4.493 4.660 0.020 0.000 0.309 205 W C 2.349 178.978 176.519 0.184 0.000 1.206 205 W CA 0.771 58.246 57.345 0.217 0.000 1.284 205 W CB 0.068 29.647 29.460 0.199 0.000 1.145 205 W HN 0.197 nan 8.180 nan 0.000 0.502 206 Q N -0.723 119.282 119.800 0.343 0.000 2.096 206 Q HA -0.184 4.168 4.340 0.020 0.000 0.204 206 Q C 1.998 178.067 176.000 0.114 0.000 0.982 206 Q CA 2.125 58.030 55.803 0.169 0.000 0.850 206 Q CB -0.619 28.185 28.738 0.110 0.000 0.901 206 Q HN 0.216 nan 8.270 nan 0.000 0.422 207 T N 1.282 115.932 114.554 0.160 0.000 2.777 207 T HA -0.076 4.286 4.350 0.020 0.000 0.266 207 T C 1.851 176.657 174.700 0.177 0.000 1.040 207 T CA 0.805 63.006 62.100 0.168 0.000 1.141 207 T CB -0.141 68.890 68.868 0.271 0.000 0.868 207 T HN 0.173 nan 8.240 nan 0.000 0.444 208 L N 0.735 122.128 121.223 0.282 0.000 2.083 208 L HA -0.072 4.280 4.340 0.020 0.000 0.209 208 L C 3.050 179.959 176.870 0.066 0.000 1.083 208 L CA 1.119 56.143 54.840 0.306 0.000 0.752 208 L CB -0.700 41.626 42.059 0.444 0.000 0.899 208 L HN 0.239 nan 8.230 nan 0.000 0.433 209 A N -0.373 122.292 122.820 -0.257 0.000 1.883 209 A HA -0.261 4.071 4.320 0.020 0.000 0.217 209 A C 2.240 179.612 177.584 -0.353 0.000 1.186 209 A CA 1.636 53.188 52.037 -0.808 0.000 0.624 209 A CB -0.522 18.117 19.000 -0.602 0.000 0.822 209 A HN 0.453 nan 8.150 nan 0.000 0.444 210 Q N -1.232 118.450 119.800 -0.196 0.000 2.061 210 Q HA -0.190 4.162 4.340 0.020 0.000 0.204 210 Q C 2.146 178.032 176.000 -0.189 0.000 0.984 210 Q CA 1.561 57.261 55.803 -0.171 0.000 0.846 210 Q CB -0.365 28.314 28.738 -0.097 0.000 0.902 210 Q HN 0.581 nan 8.270 nan 0.000 0.421 211 L N 0.389 121.525 121.223 -0.145 0.000 2.042 211 L HA -0.181 4.171 4.340 0.020 0.000 0.210 211 L C 2.384 178.951 176.870 -0.504 0.000 1.076 211 L CA 1.925 56.620 54.840 -0.242 0.000 0.749 211 L CB -0.742 41.252 42.059 -0.109 0.000 0.893 211 L HN 0.071 nan 8.230 nan 0.000 0.432 212 S N -1.503 114.026 115.700 -0.285 0.000 2.368 212 S HA -0.151 4.331 4.470 0.020 0.000 0.225 212 S C 1.948 176.444 174.600 -0.172 0.000 1.030 212 S CA 1.479 59.573 58.200 -0.176 0.000 0.999 212 S CB -0.361 63.180 63.200 0.568 0.000 0.844 212 S HN 0.324 nan 8.310 nan 0.000 0.459 213 V N 1.571 121.349 119.914 -0.228 0.000 2.358 213 V HA -0.128 4.004 4.120 0.020 0.000 0.246 213 V C 2.413 178.358 176.094 -0.250 0.000 1.047 213 V CA 2.095 64.217 62.300 -0.298 0.000 1.035 213 V CB -0.749 30.826 31.823 -0.414 0.000 0.658 213 V HN 0.528 nan 8.190 nan 0.000 0.452 214 E N -0.307 119.721 120.200 -0.287 0.000 2.150 214 E HA -0.147 4.215 4.350 0.020 0.000 0.193 214 E C 2.169 178.585 176.600 -0.306 0.000 0.985 214 E CA 0.701 56.949 56.400 -0.253 0.000 0.814 214 E CB -0.038 29.527 29.700 -0.225 0.000 0.752 214 E HN 0.404 nan 8.360 nan 0.000 0.466 215 K N -0.596 119.486 120.400 -0.531 0.000 2.305 215 K HA 0.035 4.367 4.320 0.020 0.000 0.199 215 K C 1.117 177.453 176.600 -0.439 0.000 1.047 215 K CA 0.829 56.738 56.287 -0.631 0.000 0.976 215 K CB 0.597 32.286 32.500 -1.352 0.000 0.765 215 K HN 0.266 nan 8.250 nan 0.000 0.474 216 G N 1.608 110.210 108.800 -0.329 0.000 2.171 216 G HA2 -0.156 3.816 3.960 0.020 0.000 0.238 216 G HA3 -0.156 3.816 3.960 0.020 0.000 0.238 216 G C -0.429 174.550 174.900 0.132 0.000 1.039 216 G CA -0.242 44.823 45.100 -0.058 0.000 0.759 216 G HN 0.053 nan 8.290 nan 0.000 0.501 217 W N -0.947 120.431 121.300 0.129 0.000 2.237 217 W HA 0.686 5.358 4.660 0.020 0.000 0.335 217 W C 0.264 176.880 176.519 0.162 0.000 1.230 217 W CA -1.641 55.777 57.345 0.122 0.000 1.253 217 W CB 0.663 30.186 29.460 0.105 0.000 1.129 217 W HN 0.207 nan 8.180 nan 0.000 0.590 218 L N 5.329 126.765 121.223 0.356 0.000 2.264 218 L HA 0.454 4.806 4.340 0.020 0.000 0.287 218 L C -2.385 174.611 176.870 0.209 0.000 1.039 218 L CA -2.149 52.841 54.840 0.250 0.000 0.829 218 L CB 0.508 42.680 42.059 0.189 0.000 1.211 218 L HN -0.019 nan 8.230 nan 0.000 0.427 219 P HA 0.244 nan 4.420 nan 0.000 0.276 219 P C -1.428 175.969 177.300 0.160 0.000 1.230 219 P CA -0.272 62.951 63.100 0.205 0.000 0.776 219 P CB 0.992 32.881 31.700 0.314 0.000 0.888 220 L N 5.115 126.355 121.223 0.029 0.000 2.406 220 L HA 0.534 4.886 4.340 0.020 0.000 0.270 220 L C -1.677 175.188 176.870 -0.009 0.000 0.982 220 L CA -0.661 54.224 54.840 0.075 0.000 0.843 220 L CB 0.218 42.289 42.059 0.020 0.000 1.225 220 L HN 0.116 nan 8.230 nan 0.000 0.412 221 F N 3.189 123.166 119.950 0.044 0.000 2.408 221 F HA 0.394 4.933 4.527 0.020 0.000 0.344 221 F C 0.475 176.297 175.800 0.038 0.000 1.112 221 F CA -0.280 57.734 58.000 0.024 0.000 1.096 221 F CB 1.289 40.231 39.000 -0.098 0.000 1.129 221 F HN 0.450 nan 8.300 nan 0.000 0.486 222 D N 3.816 124.316 120.400 0.168 0.000 2.412 222 D HA 0.132 4.784 4.640 0.020 0.000 0.224 222 D C -1.417 175.016 176.300 0.223 0.000 1.093 222 D CA -0.208 53.851 54.000 0.098 0.000 0.850 222 D CB 0.335 41.099 40.800 -0.060 0.000 1.046 222 D HN 0.193 nan 8.370 nan 0.000 0.507 223 F N 3.634 123.587 119.950 0.004 0.000 2.363 223 F HA 0.504 5.044 4.527 0.022 0.000 0.366 223 F C 0.371 176.104 175.800 -0.112 0.000 1.083 223 F CA -1.344 56.654 58.000 -0.002 0.000 1.176 223 F CB 0.786 39.769 39.000 -0.028 0.000 1.432 223 F HN 0.455 nan 8.300 nan 0.000 0.482 224 A N 3.328 126.093 122.820 -0.092 0.000 2.343 224 A HA 0.171 4.503 4.320 0.020 0.000 0.223 224 A C -0.127 177.103 177.584 -0.589 0.000 1.214 224 A CA 0.289 52.078 52.037 -0.415 0.000 0.900 224 A CB -0.233 18.424 19.000 -0.571 0.000 0.942 224 A HN 0.516 nan 8.150 nan 0.000 0.507 225 Y N 0.082 120.336 120.300 -0.077 0.000 2.698 225 Y HA 0.295 4.857 4.550 0.020 0.000 0.261 225 Y C 0.600 176.534 175.900 0.058 0.000 1.104 225 Y CA -0.818 57.324 58.100 0.070 0.000 1.145 225 Y CB -0.008 38.512 38.460 0.101 0.000 1.191 225 Y HN 0.386 nan 8.280 nan 0.000 0.564 226 Q N 0.715 120.342 119.800 -0.288 0.000 2.247 226 Q HA 0.322 4.674 4.340 0.020 0.000 0.288 226 Q C 1.173 177.133 176.000 -0.066 0.000 1.079 226 Q CA 1.562 57.145 55.803 -0.367 0.000 0.932 226 Q CB 0.231 28.470 28.738 -0.833 0.000 1.133 226 Q HN 0.793 nan 8.270 nan 0.000 0.377 227 G N 3.273 112.059 108.800 -0.024 0.000 2.218 227 G HA2 -0.267 3.705 3.960 0.020 0.000 0.216 227 G HA3 -0.267 3.705 3.960 0.020 0.000 0.216 227 G C 0.208 174.949 174.900 -0.265 0.000 0.994 227 G CA 0.081 45.071 45.100 -0.182 0.000 0.637 227 G HN 0.662 nan 8.290 nan 0.000 0.505 228 F N 1.412 121.377 119.950 0.027 0.000 2.776 228 F HA 0.568 5.106 4.527 0.018 0.000 0.300 228 F C 2.471 178.291 175.800 0.034 0.000 1.116 228 F CA 1.192 59.208 58.000 0.027 0.000 1.375 228 F CB 0.306 39.347 39.000 0.069 0.000 1.109 228 F HN 0.372 nan 8.300 nan 0.000 0.585 229 A N 0.517 123.463 122.820 0.210 0.000 1.922 229 A HA 0.148 4.480 4.320 0.020 0.000 0.216 229 A C 2.012 179.663 177.584 0.111 0.000 1.370 229 A CA 0.806 52.949 52.037 0.176 0.000 0.627 229 A CB -0.122 19.008 19.000 0.218 0.000 1.060 229 A HN 0.233 nan 8.150 nan 0.000 0.487 230 R N -2.252 118.304 120.500 0.092 0.000 2.320 230 R HA 0.430 4.782 4.340 0.020 0.000 0.193 230 R C 0.688 176.989 176.300 0.001 0.000 0.885 230 R CA 0.672 56.802 56.100 0.051 0.000 1.085 230 R CB 0.884 31.227 30.300 0.071 0.000 1.253 230 R HN 0.637 nan 8.270 nan 0.000 0.636 234 E N 1.384 121.604 120.200 0.033 0.000 2.047 234 E HA -0.177 4.185 4.350 0.020 0.000 0.191 234 E C 1.634 178.265 176.600 0.052 0.000 0.987 234 E CA 1.664 58.089 56.400 0.042 0.000 0.799 234 E CB 0.103 29.817 29.700 0.023 0.000 0.752 234 E HN 0.444 nan 8.360 nan 0.000 0.449 235 E N 1.108 121.338 120.200 0.050 0.000 2.085 235 E HA -0.167 4.195 4.350 0.020 0.000 0.194 235 E C 1.627 178.287 176.600 0.099 0.000 0.994 235 E CA 1.314 57.753 56.400 0.064 0.000 0.801 235 E CB -0.128 29.608 29.700 0.061 0.000 0.743 235 E HN 0.164 nan 8.360 nan 0.000 0.453 236 D N -0.386 120.100 120.400 0.142 0.000 2.350 236 D HA -0.061 4.591 4.640 0.020 0.000 0.216 236 D C 1.115 177.561 176.300 0.244 0.000 0.968 236 D CA 1.060 55.203 54.000 0.239 0.000 0.894 236 D CB -0.015 40.962 40.800 0.296 0.000 0.909 236 D HN 0.225 nan 8.370 nan 0.000 0.520 237 A N 0.621 123.527 122.820 0.145 0.000 2.348 237 A HA 0.036 4.368 4.320 0.020 0.000 0.224 237 A C 1.791 179.257 177.584 -0.196 0.000 1.227 237 A CA -0.045 51.966 52.037 -0.044 0.000 0.885 237 A CB -0.228 18.811 19.000 0.066 0.000 0.933 237 A HN 0.271 nan 8.150 nan 0.000 0.506 238 E N -0.272 119.853 120.200 -0.125 0.000 2.153 238 E HA -0.099 4.263 4.350 0.020 0.000 0.194 238 E C 1.763 178.189 176.600 -0.290 0.000 0.988 238 E CA 1.104 57.425 56.400 -0.132 0.000 0.811 238 E CB -0.543 29.142 29.700 -0.024 0.000 0.746 238 E HN 0.340 nan 8.360 nan 0.000 0.466 239 G N 1.908 110.336 108.800 -0.620 0.000 2.404 239 G HA2 -0.240 3.732 3.960 0.020 0.000 0.215 239 G HA3 -0.240 3.732 3.960 0.020 0.000 0.215 239 G C 1.559 175.901 174.900 -0.930 0.000 1.174 239 G CA 0.862 45.175 45.100 -1.312 0.000 0.780 239 G HN 0.260 nan 8.290 nan 0.000 0.537 240 L N 0.700 121.318 121.223 -1.008 0.000 2.046 240 L HA 0.055 4.407 4.340 0.020 0.000 0.208 240 L C 2.789 179.392 176.870 -0.446 0.000 1.077 240 L CA 1.708 55.886 54.840 -1.103 0.000 0.747 240 L CB -0.546 40.801 42.059 -1.187 0.000 0.896 240 L HN 0.135 nan 8.230 nan 0.000 0.432 241 R N -0.453 119.887 120.500 -0.266 0.000 2.148 241 R HA -0.043 4.309 4.340 0.020 0.000 0.227 241 R C 2.225 178.514 176.300 -0.018 0.000 1.103 241 R CA 0.984 57.047 56.100 -0.062 0.000 0.983 241 R CB -0.560 29.722 30.300 -0.030 0.000 0.874 241 R HN 0.549 nan 8.270 nan 0.000 0.451 242 A N 0.572 123.380 122.820 -0.020 0.000 1.898 242 A HA -0.126 4.206 4.320 0.020 0.000 0.216 242 A C 1.783 179.438 177.584 0.119 0.000 1.181 242 A CA 1.025 53.096 52.037 0.057 0.000 0.620 242 A CB -0.445 18.620 19.000 0.109 0.000 0.819 242 A HN 0.174 nan 8.150 nan 0.000 0.442 243 F N 0.195 120.142 119.950 -0.004 0.000 2.146 243 F HA -0.032 4.507 4.527 0.020 0.000 0.298 243 F C 2.740 178.642 175.800 0.170 0.000 1.096 243 F CA 1.021 59.125 58.000 0.173 0.000 1.275 243 F CB -0.467 38.626 39.000 0.155 0.000 1.008 243 F HN 0.241 nan 8.300 nan 0.000 0.480 244 A N -0.474 122.462 122.820 0.194 0.000 2.125 244 A HA 0.029 4.360 4.320 0.020 0.000 0.219 244 A C 2.251 179.838 177.584 0.005 0.000 1.156 244 A CA 1.404 53.477 52.037 0.059 0.000 0.671 244 A CB -1.086 17.880 19.000 -0.058 0.000 0.794 244 A HN 0.298 nan 8.150 nan 0.000 0.459 245 A N -1.166 121.665 122.820 0.019 0.000 2.072 245 A HA 0.212 4.544 4.320 0.020 0.000 0.216 245 A C 2.013 179.575 177.584 -0.037 0.000 1.156 245 A CA 1.298 53.322 52.037 -0.020 0.000 0.701 245 A CB -0.247 18.742 19.000 -0.018 0.000 0.816 245 A HN 0.501 nan 8.150 nan 0.000 0.458 246 M N -1.400 118.177 119.600 -0.039 0.000 2.491 246 M HA 0.183 4.675 4.480 0.020 0.000 0.259 246 M C -0.082 176.095 176.300 -0.205 0.000 1.163 246 M CA 0.125 55.339 55.300 -0.143 0.000 1.109 246 M CB 0.291 32.747 32.600 -0.240 0.000 1.353 246 M HN 0.258 nan 8.290 nan 0.000 0.500 247 H N 0.544 119.610 119.070 -0.006 0.000 2.481 247 H HA 0.191 4.759 4.556 0.020 0.000 0.339 247 H C 0.197 175.538 175.328 0.022 0.000 1.131 247 H CA 0.044 56.114 56.048 0.037 0.000 1.301 247 H CB 1.703 31.548 29.762 0.138 0.000 1.476 247 H HN -0.098 nan 8.280 nan 0.000 0.529 248 K N 1.111 121.597 120.400 0.144 0.000 2.137 248 K HA 0.045 4.377 4.320 0.020 0.000 0.202 248 K C 0.136 176.804 176.600 0.113 0.000 1.052 248 K CA 0.943 57.282 56.287 0.087 0.000 0.961 248 K CB 0.449 32.990 32.500 0.068 0.000 0.741 248 K HN 0.618 nan 8.250 nan 0.000 0.452 249 E N 0.036 120.343 120.200 0.178 0.000 2.317 249 E HA 0.589 4.951 4.350 0.020 0.000 0.270 249 E C -1.217 175.501 176.600 0.196 0.000 0.885 249 E CA -0.997 55.504 56.400 0.168 0.000 0.760 249 E CB 2.121 31.923 29.700 0.169 0.000 1.227 249 E HN -0.038 nan 8.360 nan 0.000 0.434 250 L N -1.481 119.849 121.223 0.179 0.000 2.869 250 L HA 0.632 4.984 4.340 0.020 0.000 0.265 250 L C -1.796 175.199 176.870 0.208 0.000 1.011 250 L CA -0.735 54.226 54.840 0.202 0.000 0.913 250 L CB 0.964 43.152 42.059 0.214 0.000 1.490 250 L HN 0.590 nan 8.230 nan 0.000 0.410 251 I N 0.947 121.658 120.570 0.234 0.000 2.582 251 I HA 0.753 4.935 4.170 0.020 0.000 0.292 251 I C -1.111 175.148 176.117 0.238 0.000 1.066 251 I CA -1.105 60.326 61.300 0.219 0.000 1.053 251 I CB 2.349 40.480 38.000 0.219 0.000 1.241 251 I HN 0.438 nan 8.210 nan 0.000 0.421 252 V N 4.502 124.535 119.914 0.197 0.000 2.483 252 V HA 0.638 4.770 4.120 0.020 0.000 0.297 252 V C -0.058 176.118 176.094 0.137 0.000 1.027 252 V CA -0.591 61.812 62.300 0.173 0.000 0.855 252 V CB 1.700 33.576 31.823 0.088 0.000 0.995 252 V HN 0.813 nan 8.190 nan 0.000 0.424 253 A N 3.871 126.778 122.820 0.145 0.000 2.277 253 A HA 0.800 5.132 4.320 0.020 0.000 0.318 253 A C 0.259 177.881 177.584 0.063 0.000 1.339 253 A CA -0.328 51.771 52.037 0.103 0.000 0.875 253 A CB 0.589 19.659 19.000 0.117 0.000 1.158 253 A HN 0.968 nan 8.150 nan 0.000 0.514 254 S N 1.369 117.065 115.700 -0.006 0.000 2.704 254 S HA 0.874 5.356 4.470 0.020 0.000 0.305 254 S C -0.052 174.403 174.600 -0.241 0.000 1.107 254 S CA -0.495 57.631 58.200 -0.123 0.000 0.993 254 S CB 1.751 64.828 63.200 -0.206 0.000 1.110 254 S HN 1.204 nan 8.310 nan 0.000 0.534 255 S N -0.480 114.986 115.700 -0.390 0.000 2.546 255 S HA 0.605 5.087 4.470 0.020 0.000 0.274 255 S C -1.549 172.764 174.600 -0.478 0.000 1.121 255 S CA -0.594 57.394 58.200 -0.354 0.000 0.887 255 S CB 0.877 63.931 63.200 -0.244 0.000 1.094 255 S HN 0.680 nan 8.310 nan 0.000 0.474 256 Y N 1.945 122.213 120.300 -0.053 0.000 2.584 256 Y HA 0.321 4.885 4.550 0.023 0.000 0.254 256 Y C 2.163 178.042 175.900 -0.034 0.000 1.177 256 Y CA -0.182 57.914 58.100 -0.006 0.000 1.216 256 Y CB 0.165 38.553 38.460 -0.122 0.000 1.172 256 Y HN 0.594 nan 8.280 nan 0.000 0.529 257 S N 0.257 115.942 115.700 -0.025 0.000 2.356 257 S HA -0.194 4.288 4.470 0.020 0.000 0.223 257 S C 1.839 176.159 174.600 -0.466 0.000 1.032 257 S CA 1.771 59.857 58.200 -0.190 0.000 1.005 257 S CB 0.016 63.170 63.200 -0.077 0.000 0.867 257 S HN 0.374 nan 8.310 nan 0.000 0.449 258 K N 1.689 121.959 120.400 -0.216 0.000 2.099 258 K HA 0.079 4.410 4.320 0.020 0.000 0.203 258 K C 1.640 178.385 176.600 0.242 0.000 1.047 258 K CA 1.077 57.313 56.287 -0.084 0.000 0.963 258 K CB -0.233 32.205 32.500 -0.103 0.000 0.759 258 K HN 0.384 nan 8.250 nan 0.000 0.451 259 N N -0.160 118.763 118.700 0.371 0.000 2.550 259 N HA -0.097 4.655 4.740 0.020 0.000 0.186 259 N C 0.624 176.298 175.510 0.274 0.000 1.110 259 N CA 1.015 54.276 53.050 0.351 0.000 0.912 259 N CB -0.155 38.512 38.487 0.300 0.000 0.968 259 N HN 0.112 nan 8.380 nan 0.000 0.448 260 F N -0.856 119.204 119.950 0.183 0.000 2.767 260 F HA 0.414 4.950 4.527 0.015 0.000 0.323 260 F C 1.510 177.305 175.800 -0.008 0.000 1.091 260 F CA -0.024 58.045 58.000 0.115 0.000 1.192 260 F CB 0.531 39.488 39.000 -0.071 0.000 1.056 260 F HN 0.134 nan 8.300 nan 0.000 0.571 261 G N 1.552 110.343 108.800 -0.016 0.000 2.273 261 G HA2 -0.303 3.669 3.960 0.020 0.000 0.280 261 G HA3 -0.303 3.669 3.960 0.020 0.000 0.280 261 G C 0.449 175.258 174.900 -0.152 0.000 1.047 261 G CA 0.351 45.336 45.100 -0.191 0.000 0.869 261 G HN 0.403 nan 8.290 nan 0.000 0.502 262 L N -0.487 120.614 121.223 -0.202 0.000 2.928 262 L HA 0.278 4.630 4.340 0.020 0.000 0.246 262 L C 2.169 179.025 176.870 -0.024 0.000 1.239 262 L CA -0.835 53.978 54.840 -0.044 0.000 1.035 262 L CB -0.348 41.701 42.059 -0.017 0.000 1.360 262 L HN 0.307 nan 8.230 nan 0.000 0.529 263 Y N 1.085 121.443 120.300 0.097 0.000 1.967 263 Y HA -0.423 4.138 4.550 0.018 0.000 0.255 263 Y C 2.483 178.412 175.900 0.048 0.000 1.197 263 Y CA 2.169 60.310 58.100 0.069 0.000 1.088 263 Y CB -0.885 37.618 38.460 0.071 0.000 0.917 263 Y HN 0.554 nan 8.280 nan 0.000 0.497 264 N N -0.093 118.748 118.700 0.236 0.000 2.521 264 N HA -0.107 4.645 4.740 0.020 0.000 0.188 264 N C 0.716 176.271 175.510 0.076 0.000 1.146 264 N CA 1.014 54.141 53.050 0.128 0.000 0.893 264 N CB -0.378 38.172 38.487 0.106 0.000 0.975 264 N HN 0.429 nan 8.380 nan 0.000 0.451 265 E N 0.508 120.750 120.200 0.069 0.000 2.474 265 E HA 0.060 4.422 4.350 0.020 0.000 0.194 265 E C -0.261 176.334 176.600 -0.008 0.000 1.041 265 E CA -0.090 56.333 56.400 0.038 0.000 0.874 265 E CB 0.118 29.849 29.700 0.053 0.000 0.914 265 E HN 0.166 nan 8.360 nan 0.000 0.498 266 R N -0.124 120.376 120.500 0.001 0.000 2.877 266 R HA -0.121 4.231 4.340 0.020 0.000 0.275 266 R C -0.833 175.432 176.300 -0.058 0.000 0.924 266 R CA 0.214 56.298 56.100 -0.027 0.000 0.715 266 R CB -2.972 27.294 30.300 -0.058 0.000 1.761 266 R HN -0.087 nan 8.270 nan 0.000 0.498 267 V N 0.831 120.732 119.914 -0.021 0.000 2.376 267 V HA 0.877 5.009 4.120 0.020 0.000 0.287 267 V C 1.034 177.207 176.094 0.133 0.000 1.015 267 V CA 0.046 62.348 62.300 0.004 0.000 0.834 267 V CB 2.115 33.932 31.823 -0.009 0.000 1.001 267 V HN 0.766 nan 8.190 nan 0.000 0.428 268 G N 2.872 111.761 108.800 0.148 0.000 2.749 268 G HA2 0.938 4.910 3.960 0.020 0.000 0.300 268 G HA3 0.938 4.910 3.960 0.020 0.000 0.300 268 G C -1.449 173.610 174.900 0.265 0.000 1.352 268 G CA -0.161 45.026 45.100 0.144 0.000 0.789 268 G HN 1.178 nan 8.290 nan 0.000 0.509 269 A N -1.703 121.210 122.820 0.155 0.000 2.589 269 A HA 0.610 4.942 4.320 0.020 0.000 0.296 269 A C -1.263 176.394 177.584 0.122 0.000 1.062 269 A CA -0.278 51.882 52.037 0.204 0.000 0.686 269 A CB 1.341 20.469 19.000 0.214 0.000 1.282 269 A HN 1.812 nan 8.150 nan 0.000 0.404 270 C N 1.986 121.379 119.300 0.154 0.000 2.293 270 C HA 0.791 5.263 4.460 0.020 0.000 0.323 270 C C 0.083 175.159 174.990 0.144 0.000 1.240 270 C CA 0.083 59.185 59.018 0.140 0.000 1.497 270 C CB -0.450 27.378 27.740 0.147 0.000 2.171 270 C HN 0.805 nan 8.230 nan 0.000 0.465 271 T N 6.578 121.201 114.554 0.115 0.000 2.771 271 T HA 0.511 4.873 4.350 0.020 0.000 0.281 271 T C -0.671 174.102 174.700 0.122 0.000 0.982 271 T CA -0.223 61.941 62.100 0.106 0.000 0.978 271 T CB 1.176 70.104 68.868 0.100 0.000 0.930 271 T HN 0.588 nan 8.240 nan 0.000 0.447 272 L N 4.979 126.247 121.223 0.075 0.000 2.322 272 L HA 0.734 5.086 4.340 0.020 0.000 0.281 272 L C -1.005 175.894 176.870 0.048 0.000 1.014 272 L CA -0.478 54.402 54.840 0.067 0.000 0.815 272 L CB 1.492 43.570 42.059 0.032 0.000 1.247 272 L HN 0.427 nan 8.230 nan 0.000 0.421 273 V N 4.458 124.418 119.914 0.077 0.000 2.604 273 V HA 0.954 5.086 4.120 0.020 0.000 0.305 273 V C -0.075 176.052 176.094 0.055 0.000 1.043 273 V CA -0.209 62.108 62.300 0.030 0.000 0.888 273 V CB 1.285 33.104 31.823 -0.005 0.000 0.995 273 V HN 0.989 nan 8.190 nan 0.000 0.429 274 A N 2.872 125.709 122.820 0.029 0.000 2.486 274 A HA 0.915 5.247 4.320 0.020 0.000 0.289 274 A C 1.032 178.632 177.584 0.027 0.000 1.176 274 A CA 0.073 52.142 52.037 0.054 0.000 0.757 274 A CB 1.275 20.316 19.000 0.069 0.000 1.337 274 A HN 1.201 nan 8.150 nan 0.000 0.423 275 A N -0.331 122.511 122.820 0.037 0.000 1.908 275 A HA 0.180 4.512 4.320 0.020 0.000 0.218 275 A C 0.606 178.192 177.584 0.004 0.000 1.181 275 A CA 2.475 54.523 52.037 0.019 0.000 0.627 275 A CB -0.768 18.248 19.000 0.026 0.000 0.818 275 A HN 1.079 nan 8.150 nan 0.000 0.445 276 D N -4.258 116.148 120.400 0.009 0.000 2.579 276 D HA 0.400 5.051 4.640 0.020 0.000 0.257 276 D C 0.663 176.965 176.300 0.003 0.000 1.176 276 D CA 0.081 54.082 54.000 0.001 0.000 0.914 276 D CB 0.463 41.266 40.800 0.005 0.000 1.431 276 D HN 0.016 nan 8.370 nan 0.000 0.454 277 S N -0.750 114.948 115.700 -0.004 0.000 2.382 277 S HA -0.245 4.237 4.470 0.020 0.000 0.228 277 S C 1.507 176.116 174.600 0.015 0.000 1.027 277 S CA 1.071 59.269 58.200 -0.003 0.000 0.991 277 S CB -0.486 62.709 63.200 -0.008 0.000 0.823 277 S HN 0.553 nan 8.310 nan 0.000 0.469 278 E N 1.612 121.824 120.200 0.020 0.000 2.077 278 E HA -0.126 4.236 4.350 0.020 0.000 0.193 278 E C 1.935 178.562 176.600 0.046 0.000 0.989 278 E CA 1.824 58.243 56.400 0.031 0.000 0.800 278 E CB -0.714 29.002 29.700 0.027 0.000 0.746 278 E HN 0.646 nan 8.360 nan 0.000 0.452 279 T N 0.624 115.206 114.554 0.046 0.000 2.812 279 T HA -0.082 4.280 4.350 0.020 0.000 0.264 279 T C 1.932 176.683 174.700 0.085 0.000 1.042 279 T CA 1.115 63.254 62.100 0.066 0.000 1.140 279 T CB -0.356 68.550 68.868 0.062 0.000 0.870 279 T HN 0.048 nan 8.240 nan 0.000 0.445 280 V N 1.883 121.835 119.914 0.063 0.000 2.490 280 V HA -0.176 3.956 4.120 0.020 0.000 0.250 280 V C 1.968 178.122 176.094 0.099 0.000 1.061 280 V CA 1.966 64.305 62.300 0.065 0.000 1.064 280 V CB -0.523 31.300 31.823 0.000 0.000 0.670 280 V HN 0.353 nan 8.190 nan 0.000 0.461 281 D N -0.364 120.087 120.400 0.085 0.000 2.117 281 D HA -0.162 4.490 4.640 0.020 0.000 0.198 281 D C 2.266 178.661 176.300 0.158 0.000 0.982 281 D CA 1.518 55.593 54.000 0.125 0.000 0.828 281 D CB -0.270 40.579 40.800 0.083 0.000 0.967 281 D HN 0.413 nan 8.370 nan 0.000 0.464 282 R N 0.470 121.045 120.500 0.124 0.000 2.073 282 R HA -0.090 4.262 4.340 0.020 0.000 0.234 282 R C 2.091 178.489 176.300 0.162 0.000 1.134 282 R CA 1.586 57.758 56.100 0.121 0.000 0.952 282 R CB -0.213 30.146 30.300 0.098 0.000 0.850 282 R HN 0.117 nan 8.270 nan 0.000 0.433 283 A N 0.130 123.068 122.820 0.197 0.000 1.902 283 A HA -0.185 4.147 4.320 0.020 0.000 0.217 283 A C 2.007 179.729 177.584 0.230 0.000 1.181 283 A CA 1.253 53.459 52.037 0.283 0.000 0.623 283 A CB -0.799 18.385 19.000 0.308 0.000 0.818 283 A HN 0.515 nan 8.150 nan 0.000 0.443 284 F N 1.919 121.868 119.950 -0.001 0.000 2.269 284 F HA -0.160 4.378 4.527 0.019 0.000 0.301 284 F C 2.696 178.483 175.800 -0.021 0.000 1.082 284 F CA 1.437 59.396 58.000 -0.069 0.000 1.360 284 F CB -0.263 38.713 39.000 -0.040 0.000 1.041 284 F HN 0.342 nan 8.300 nan 0.000 0.512 285 S N -0.720 115.014 115.700 0.057 0.000 2.382 285 S HA -0.207 4.275 4.470 0.020 0.000 0.228 285 S C 1.862 176.432 174.600 -0.050 0.000 1.027 285 S CA 0.991 59.175 58.200 -0.028 0.000 0.991 285 S CB -0.539 62.687 63.200 0.043 0.000 0.823 285 S HN 0.452 nan 8.310 nan 0.000 0.469 286 Q N 0.372 120.206 119.800 0.057 0.000 2.245 286 Q HA 0.161 4.513 4.340 0.020 0.000 0.201 286 Q C 2.056 178.124 176.000 0.114 0.000 0.955 286 Q CA 1.010 56.894 55.803 0.134 0.000 0.870 286 Q CB -0.376 28.538 28.738 0.293 0.000 0.945 286 Q HN 0.746 nan 8.270 nan 0.000 0.461 287 M N 0.426 119.977 119.600 -0.081 0.000 2.200 287 M HA -0.143 4.349 4.480 0.020 0.000 0.265 287 M C 1.650 177.774 176.300 -0.292 0.000 1.066 287 M CA 1.448 56.599 55.300 -0.248 0.000 1.127 287 M CB 0.154 32.437 32.600 -0.529 0.000 1.379 287 M HN -0.063 nan 8.290 nan 0.000 0.420 288 K N 0.258 120.394 120.400 -0.440 0.000 2.097 288 K HA -0.069 4.263 4.320 0.020 0.000 0.206 288 K C 1.976 178.449 176.600 -0.211 0.000 1.049 288 K CA 1.334 57.398 56.287 -0.373 0.000 0.933 288 K CB -0.297 31.965 32.500 -0.397 0.000 0.717 288 K HN 0.439 nan 8.250 nan 0.000 0.442 289 A N 1.484 124.221 122.820 -0.139 0.000 1.902 289 A HA -0.141 4.191 4.320 0.020 0.000 0.217 289 A C 2.361 179.895 177.584 -0.084 0.000 1.181 289 A CA 1.894 53.880 52.037 -0.085 0.000 0.623 289 A CB -0.718 18.262 19.000 -0.033 0.000 0.818 289 A HN 0.333 nan 8.150 nan 0.000 0.443 290 A N -0.351 122.435 122.820 -0.057 0.000 1.969 290 A HA -0.011 4.321 4.320 0.020 0.000 0.218 290 A C 1.990 179.495 177.584 -0.132 0.000 1.169 290 A CA 1.474 53.485 52.037 -0.043 0.000 0.635 290 A CB -0.399 18.628 19.000 0.044 0.000 0.810 290 A HN 0.425 nan 8.150 nan 0.000 0.445 291 I N -0.586 119.857 120.570 -0.210 0.000 2.233 291 I HA -0.143 4.039 4.170 0.020 0.000 0.243 291 I C 2.489 178.341 176.117 -0.442 0.000 1.093 291 I CA 1.364 62.419 61.300 -0.408 0.000 1.380 291 I CB -1.179 36.599 38.000 -0.370 0.000 1.067 291 I HN 0.439 nan 8.210 nan 0.000 0.413 292 R N 1.316 121.650 120.500 -0.275 0.000 2.119 292 R HA -0.167 4.185 4.340 0.020 0.000 0.246 292 R C 1.845 178.037 176.300 -0.181 0.000 1.146 292 R CA 2.164 58.137 56.100 -0.211 0.000 0.962 292 R CB -0.062 30.149 30.300 -0.148 0.000 0.863 292 R HN 0.384 nan 8.270 nan 0.000 0.442 293 V N -1.056 118.767 119.914 -0.153 0.000 3.577 293 V HA 0.132 4.264 4.120 0.020 0.000 0.294 293 V C 0.944 176.977 176.094 -0.103 0.000 1.317 293 V CA 0.523 62.761 62.300 -0.104 0.000 1.169 293 V CB 0.014 31.797 31.823 -0.067 0.000 1.011 293 V HN 0.245 nan 8.190 nan 0.000 0.426 294 N N 1.779 120.371 118.700 -0.180 0.000 2.831 294 N HA 0.104 4.856 4.740 0.020 0.000 0.233 294 N C 1.294 176.765 175.510 -0.064 0.000 1.031 294 N CA 1.583 54.558 53.050 -0.125 0.000 1.198 294 N CB 0.242 38.629 38.487 -0.168 0.000 1.595 294 N HN 0.626 nan 8.380 nan 0.000 0.588 295 Y N -1.298 118.997 120.300 -0.009 0.000 2.588 295 Y HA 0.584 5.146 4.550 0.021 0.000 0.247 295 Y C 1.238 177.132 175.900 -0.009 0.000 1.157 295 Y CA 0.294 58.392 58.100 -0.004 0.000 1.215 295 Y CB -0.066 38.395 38.460 0.002 0.000 1.245 295 Y HN 0.136 nan 8.280 nan 0.000 0.534 296 S N 0.792 116.351 115.700 -0.235 0.000 2.260 296 S HA -0.271 4.211 4.470 0.020 0.000 0.243 296 S C 0.413 174.962 174.600 -0.085 0.000 1.065 296 S CA 1.934 60.040 58.200 -0.156 0.000 2.199 296 S CB -1.825 61.324 63.200 -0.086 0.000 1.307 296 S HN 1.272 nan 8.310 nan 0.000 0.497 297 S N 2.369 118.154 115.700 0.142 0.000 2.564 297 S HA 0.787 5.269 4.470 0.020 0.000 0.274 297 S C -3.201 171.611 174.600 0.354 0.000 1.124 297 S CA -0.921 57.407 58.200 0.213 0.000 0.869 297 S CB 2.559 65.844 63.200 0.141 0.000 1.105 297 S HN 0.627 nan 8.310 nan 0.000 0.472 298 P HA 0.388 nan 4.420 nan 0.000 0.276 298 P C -2.735 174.551 177.300 -0.023 0.000 1.244 298 P CA -1.529 61.592 63.100 0.036 0.000 0.801 298 P CB -0.502 31.195 31.700 -0.005 0.000 1.006 299 P HA 0.099 nan 4.420 nan 0.000 0.276 299 P C 0.420 177.663 177.300 -0.096 0.000 1.243 299 P CA -0.032 63.025 63.100 -0.071 0.000 0.768 299 P CB 0.774 32.423 31.700 -0.084 0.000 0.856 300 A N 3.446 126.231 122.820 -0.059 0.000 1.872 300 A HA -0.208 4.124 4.320 0.020 0.000 0.214 300 A C 2.156 179.689 177.584 -0.085 0.000 1.187 300 A CA 1.618 53.607 52.037 -0.080 0.000 0.614 300 A CB -1.659 17.316 19.000 -0.041 0.000 0.826 300 A HN 0.663 nan 8.150 nan 0.000 0.442 301 H N -0.143 118.861 119.070 -0.110 0.000 2.255 301 H HA -0.159 4.396 4.556 -0.001 0.000 0.290 301 H C 2.237 177.488 175.328 -0.128 0.000 1.087 301 H CA 2.547 58.536 56.048 -0.099 0.000 1.213 301 H CB -0.720 28.999 29.762 -0.072 0.000 1.349 301 H HN 0.351 nan 8.280 nan 0.000 0.487 302 G N -0.430 108.282 108.800 -0.146 0.000 2.459 302 G HA2 -0.290 3.682 3.960 0.020 0.000 0.217 302 G HA3 -0.290 3.682 3.960 0.020 0.000 0.217 302 G C 1.909 176.602 174.900 -0.345 0.000 1.183 302 G CA 1.381 46.344 45.100 -0.228 0.000 0.776 302 G HN 0.658 nan 8.290 nan 0.000 0.552 303 A N 0.376 122.951 122.820 -0.409 0.000 1.972 303 A HA 0.068 4.400 4.320 0.020 0.000 0.219 303 A C 2.685 180.042 177.584 -0.379 0.000 1.169 303 A CA 2.144 53.810 52.037 -0.618 0.000 0.635 303 A CB -0.494 17.884 19.000 -1.038 0.000 0.810 303 A HN 0.313 nan 8.150 nan 0.000 0.446 304 S N -0.504 115.012 115.700 -0.306 0.000 2.368 304 S HA -0.124 4.358 4.470 0.020 0.000 0.225 304 S C 1.906 176.368 174.600 -0.230 0.000 1.030 304 S CA 1.394 59.467 58.200 -0.212 0.000 0.999 304 S CB -0.390 62.704 63.200 -0.177 0.000 0.844 304 S HN 0.361 nan 8.310 nan 0.000 0.459 305 V N 1.418 121.136 119.914 -0.328 0.000 2.295 305 V HA -0.147 3.985 4.120 0.020 0.000 0.246 305 V C 2.308 178.187 176.094 -0.357 0.000 1.049 305 V CA 1.507 63.622 62.300 -0.308 0.000 1.024 305 V CB -0.713 30.909 31.823 -0.337 0.000 0.648 305 V HN 0.334 nan 8.190 nan 0.000 0.447 306 V N 0.278 119.880 119.914 -0.520 0.000 2.295 306 V HA -0.264 3.868 4.120 0.020 0.000 0.246 306 V C 2.700 178.485 176.094 -0.514 0.000 1.049 306 V CA 2.086 63.885 62.300 -0.835 0.000 1.024 306 V CB -1.166 30.010 31.823 -1.079 0.000 0.648 306 V HN 0.565 nan 8.190 nan 0.000 0.447 307 A N -0.455 122.212 122.820 -0.255 0.000 1.933 307 A HA -0.223 4.109 4.320 0.020 0.000 0.218 307 A C 2.393 179.879 177.584 -0.164 0.000 1.175 307 A CA 2.465 54.409 52.037 -0.155 0.000 0.628 307 A CB -0.948 18.036 19.000 -0.026 0.000 0.814 307 A HN 0.503 nan 8.150 nan 0.000 0.444 308 T N 0.252 114.708 114.554 -0.163 0.000 2.746 308 T HA -0.087 4.275 4.350 0.020 0.000 0.267 308 T C 1.797 176.392 174.700 -0.174 0.000 1.039 308 T CA 1.540 63.546 62.100 -0.157 0.000 1.142 308 T CB -0.367 68.427 68.868 -0.124 0.000 0.866 308 T HN 0.431 nan 8.240 nan 0.000 0.444 309 I N 0.568 121.032 120.570 -0.177 0.000 2.163 309 I HA -0.094 4.087 4.170 0.020 0.000 0.240 309 I C 2.212 178.260 176.117 -0.116 0.000 1.081 309 I CA 1.194 62.420 61.300 -0.124 0.000 1.353 309 I CB -0.323 37.630 38.000 -0.078 0.000 1.054 309 I HN 0.181 nan 8.210 nan 0.000 0.407 310 L N 0.368 121.482 121.223 -0.183 0.000 2.201 310 L HA -0.152 4.200 4.340 0.020 0.000 0.212 310 L C 2.465 179.281 176.870 -0.090 0.000 1.105 310 L CA 1.410 56.167 54.840 -0.139 0.000 0.775 310 L CB -0.518 41.410 42.059 -0.218 0.000 0.913 310 L HN 0.362 nan 8.230 nan 0.000 0.440 311 S N -1.933 113.704 115.700 -0.106 0.000 2.575 311 S HA 0.001 4.483 4.470 0.020 0.000 0.215 311 S C 0.762 175.316 174.600 -0.077 0.000 0.966 311 S CA -0.371 57.780 58.200 -0.081 0.000 0.911 311 S CB -0.234 62.917 63.200 -0.082 0.000 0.780 311 S HN 0.358 nan 8.310 nan 0.000 0.514 312 N N 1.325 119.974 118.700 -0.085 0.000 2.476 312 N HA 0.190 4.942 4.740 0.020 0.000 0.257 312 N C -0.581 174.902 175.510 -0.044 0.000 0.970 312 N CA -0.185 52.814 53.050 -0.085 0.000 0.938 312 N CB 1.638 40.043 38.487 -0.137 0.000 1.144 312 N HN -0.087 nan 8.380 nan 0.000 0.500 313 D N 3.064 123.445 120.400 -0.032 0.000 2.133 313 D HA -0.168 4.484 4.640 0.020 0.000 0.195 313 D C 1.593 177.889 176.300 -0.006 0.000 0.997 313 D CA 1.466 55.459 54.000 -0.012 0.000 0.840 313 D CB 0.002 40.794 40.800 -0.013 0.000 0.947 313 D HN 0.712 nan 8.370 nan 0.000 0.452 314 A N 0.574 123.382 122.820 -0.019 0.000 1.855 314 A HA -0.099 4.233 4.320 0.020 0.000 0.215 314 A C 2.441 180.025 177.584 -0.001 0.000 1.191 314 A CA 0.878 52.907 52.037 -0.014 0.000 0.613 314 A CB -0.811 18.175 19.000 -0.023 0.000 0.829 314 A HN 0.204 nan 8.150 nan 0.000 0.442 315 L N -1.142 120.075 121.223 -0.011 0.000 2.093 315 L HA -0.149 4.203 4.340 0.020 0.000 0.208 315 L C 2.803 179.720 176.870 0.077 0.000 1.085 315 L CA 1.599 56.447 54.840 0.013 0.000 0.755 315 L CB -0.395 41.646 42.059 -0.029 0.000 0.904 315 L HN 0.477 nan 8.230 nan 0.000 0.435 316 R N 0.238 120.785 120.500 0.078 0.000 2.115 316 R HA -0.153 4.199 4.340 0.020 0.000 0.230 316 R C 2.293 178.693 176.300 0.166 0.000 1.111 316 R CA 1.280 57.488 56.100 0.179 0.000 0.976 316 R CB -0.145 30.232 30.300 0.128 0.000 0.870 316 R HN 0.326 nan 8.270 nan 0.000 0.445 317 A N 0.904 123.763 122.820 0.066 0.000 1.898 317 A HA -0.105 4.227 4.320 0.020 0.000 0.216 317 A C 2.097 179.673 177.584 -0.013 0.000 1.181 317 A CA 1.230 53.273 52.037 0.010 0.000 0.620 317 A CB -0.394 18.603 19.000 -0.005 0.000 0.819 317 A HN 0.342 nan 8.150 nan 0.000 0.442 318 I N -2.360 118.221 120.570 0.019 0.000 2.202 318 I HA -0.250 3.932 4.170 0.020 0.000 0.242 318 I C 2.428 178.541 176.117 -0.007 0.000 1.091 318 I CA 1.576 62.877 61.300 0.003 0.000 1.368 318 I CB -0.376 37.640 38.000 0.027 0.000 1.058 318 I HN 0.727 nan 8.210 nan 0.000 0.410 319 W N 2.354 123.575 121.300 -0.130 0.000 2.335 319 W HA -0.216 4.456 4.660 0.020 0.000 0.311 319 W C 2.328 178.692 176.519 -0.257 0.000 1.213 319 W CA 1.603 58.818 57.345 -0.216 0.000 1.274 319 W CB -0.343 28.962 29.460 -0.258 0.000 1.148 319 W HN 0.064 nan 8.180 nan 0.000 0.498 320 E N -0.366 119.506 120.200 -0.547 0.000 2.160 320 E HA -0.326 4.036 4.350 0.020 0.000 0.195 320 E C 2.026 178.279 176.600 -0.579 0.000 0.991 320 E CA 1.598 57.515 56.400 -0.804 0.000 0.810 320 E CB -0.246 29.209 29.700 -0.408 0.000 0.742 320 E HN 0.241 nan 8.360 nan 0.000 0.466 321 Q N 1.092 120.676 119.800 -0.360 0.000 2.083 321 Q HA -0.149 4.203 4.340 0.020 0.000 0.198 321 Q C 1.537 177.356 176.000 -0.302 0.000 0.969 321 Q CA 1.494 57.136 55.803 -0.268 0.000 0.838 321 Q CB 0.085 28.726 28.738 -0.162 0.000 0.900 321 Q HN 0.272 nan 8.270 nan 0.000 0.436 322 E N 0.007 120.010 120.200 -0.328 0.000 2.110 322 E HA -0.177 4.185 4.350 0.020 0.000 0.193 322 E C 1.995 178.333 176.600 -0.437 0.000 0.988 322 E CA 1.003 57.221 56.400 -0.303 0.000 0.804 322 E CB -0.230 29.337 29.700 -0.221 0.000 0.745 322 E HN 0.367 nan 8.360 nan 0.000 0.458 323 L N 0.949 121.764 121.223 -0.679 0.000 2.017 323 L HA -0.179 4.173 4.340 0.020 0.000 0.208 323 L C 2.340 178.857 176.870 -0.588 0.000 1.073 323 L CA 1.406 55.784 54.840 -0.770 0.000 0.745 323 L CB -0.397 41.005 42.059 -1.096 0.000 0.894 323 L HN 0.191 nan 8.230 nan 0.000 0.432 324 T N -0.454 113.812 114.554 -0.481 0.000 2.684 324 T HA -0.198 4.164 4.350 0.020 0.000 0.267 324 T C 1.375 175.934 174.700 -0.235 0.000 1.036 324 T CA 1.657 63.562 62.100 -0.325 0.000 1.148 324 T CB -0.273 68.439 68.868 -0.260 0.000 0.863 324 T HN 0.384 nan 8.240 nan 0.000 0.436 325 D N 0.771 121.040 120.400 -0.218 0.000 2.144 325 D HA -0.008 4.644 4.640 0.020 0.000 0.199 325 D C 2.081 178.317 176.300 -0.106 0.000 0.984 325 D CA 0.898 54.820 54.000 -0.130 0.000 0.834 325 D CB -0.275 40.462 40.800 -0.106 0.000 0.955 325 D HN 0.396 nan 8.370 nan 0.000 0.465 326 M N -0.063 119.398 119.600 -0.233 0.000 2.077 326 M HA -0.120 4.371 4.480 0.020 0.000 0.261 326 M C 2.381 178.687 176.300 0.010 0.000 1.070 326 M CA 1.129 56.274 55.300 -0.259 0.000 1.125 326 M CB -0.182 32.059 32.600 -0.598 0.000 1.339 326 M HN -0.097 nan 8.290 nan 0.000 0.409 327 R N 0.543 120.973 120.500 -0.116 0.000 2.083 327 R HA -0.202 4.150 4.340 0.020 0.000 0.237 327 R C 2.041 178.363 176.300 0.037 0.000 1.137 327 R CA 1.887 57.982 56.100 -0.008 0.000 0.951 327 R CB -0.170 30.040 30.300 -0.151 0.000 0.851 327 R HN 0.474 nan 8.270 nan 0.000 0.434 328 Q N -0.462 119.332 119.800 -0.010 0.000 2.167 328 Q HA -0.163 4.189 4.340 0.020 0.000 0.202 328 Q C 2.205 178.233 176.000 0.046 0.000 0.970 328 Q CA 1.349 57.157 55.803 0.010 0.000 0.855 328 Q CB -0.091 28.636 28.738 -0.019 0.000 0.911 328 Q HN 0.309 nan 8.270 nan 0.000 0.438 329 R N 0.654 121.206 120.500 0.085 0.000 2.115 329 R HA -0.085 4.267 4.340 0.020 0.000 0.230 329 R C 2.019 178.377 176.300 0.096 0.000 1.111 329 R CA 0.853 57.016 56.100 0.104 0.000 0.976 329 R CB -0.032 30.374 30.300 0.176 0.000 0.870 329 R HN 0.245 nan 8.270 nan 0.000 0.445 330 I N 0.712 121.363 120.570 0.135 0.000 2.202 330 I HA -0.279 3.903 4.170 0.020 0.000 0.242 330 I C 2.314 178.462 176.117 0.051 0.000 1.091 330 I CA 1.340 62.693 61.300 0.089 0.000 1.368 330 I CB -0.331 37.745 38.000 0.127 0.000 1.058 330 I HN 0.259 nan 8.210 nan 0.000 0.410 331 Q N 0.382 120.219 119.800 0.062 0.000 2.135 331 Q HA -0.225 4.127 4.340 0.020 0.000 0.204 331 Q C 2.363 178.386 176.000 0.039 0.000 0.981 331 Q CA 1.406 57.239 55.803 0.050 0.000 0.856 331 Q CB -0.160 28.607 28.738 0.048 0.000 0.902 331 Q HN 0.322 nan 8.270 nan 0.000 0.425 332 R N 0.104 120.625 120.500 0.035 0.000 2.066 332 R HA -0.020 4.332 4.340 0.020 0.000 0.232 332 R C 2.119 178.433 176.300 0.024 0.000 1.131 332 R CA 1.280 57.397 56.100 0.027 0.000 0.955 332 R CB -0.289 30.025 30.300 0.024 0.000 0.851 332 R HN 0.237 nan 8.270 nan 0.000 0.432 333 M N 0.392 120.002 119.600 0.018 0.000 2.213 333 M HA -0.102 4.390 4.480 0.020 0.000 0.263 333 M C 1.863 178.178 176.300 0.025 0.000 1.062 333 M CA 1.525 56.829 55.300 0.006 0.000 1.105 333 M CB -0.665 31.915 32.600 -0.032 0.000 1.385 333 M HN 0.118 nan 8.290 nan 0.000 0.417 334 R N -0.295 120.220 120.500 0.025 0.000 2.073 334 R HA -0.186 4.166 4.340 0.020 0.000 0.234 334 R C 2.231 178.579 176.300 0.081 0.000 1.134 334 R CA 1.402 57.533 56.100 0.052 0.000 0.952 334 R CB -0.517 29.814 30.300 0.051 0.000 0.850 334 R HN 0.282 nan 8.270 nan 0.000 0.433 335 Q N 1.050 120.880 119.800 0.050 0.000 2.167 335 Q HA -0.102 4.250 4.340 0.020 0.000 0.202 335 Q C 1.849 177.861 176.000 0.020 0.000 0.970 335 Q CA 1.176 56.998 55.803 0.031 0.000 0.855 335 Q CB -0.178 28.575 28.738 0.024 0.000 0.911 335 Q HN 0.186 nan 8.270 nan 0.000 0.438 336 L N -0.284 120.959 121.223 0.033 0.000 2.109 336 L HA -0.004 4.348 4.340 0.020 0.000 0.207 336 L C 1.912 178.801 176.870 0.033 0.000 1.086 336 L CA 1.485 56.339 54.840 0.023 0.000 0.760 336 L CB -0.967 41.107 42.059 0.026 0.000 0.910 336 L HN 0.356 nan 8.230 nan 0.000 0.437 337 F N -0.586 119.294 119.950 -0.118 0.000 2.075 337 F HA -0.192 4.348 4.527 0.021 0.000 0.297 337 F C 2.233 177.918 175.800 -0.190 0.000 1.113 337 F CA 2.024 59.916 58.000 -0.180 0.000 1.218 337 F CB -0.747 38.104 39.000 -0.249 0.000 0.984 337 F HN -0.088 nan 8.300 nan 0.000 0.472 338 V N 1.033 120.803 119.914 -0.240 0.000 2.332 338 V HA -0.343 3.789 4.120 0.020 0.000 0.248 338 V C 2.229 178.192 176.094 -0.218 0.000 1.055 338 V CA 2.188 64.306 62.300 -0.304 0.000 1.038 338 V CB -0.984 30.763 31.823 -0.126 0.000 0.651 338 V HN 0.344 nan 8.190 nan 0.000 0.450 339 N N 0.244 118.867 118.700 -0.129 0.000 2.120 339 N HA -0.134 4.618 4.740 0.020 0.000 0.188 339 N C 1.894 177.338 175.510 -0.110 0.000 1.024 339 N CA 1.980 54.975 53.050 -0.091 0.000 0.852 339 N CB -0.718 37.739 38.487 -0.051 0.000 1.003 339 N HN 0.475 nan 8.380 nan 0.000 0.424 340 T N 1.224 115.698 114.554 -0.134 0.000 2.951 340 T HA 0.076 4.438 4.350 0.020 0.000 0.268 340 T C 2.034 176.629 174.700 -0.175 0.000 1.073 340 T CA 0.380 62.404 62.100 -0.127 0.000 1.134 340 T CB -0.065 68.745 68.868 -0.097 0.000 0.884 340 T HN 0.133 nan 8.240 nan 0.000 0.479 341 L N 0.652 121.705 121.223 -0.284 0.000 2.056 341 L HA -0.100 4.252 4.340 0.020 0.000 0.207 341 L C 2.868 179.659 176.870 -0.130 0.000 1.078 341 L CA 1.335 56.011 54.840 -0.273 0.000 0.749 341 L CB -0.466 41.341 42.059 -0.420 0.000 0.901 341 L HN 0.297 nan 8.230 nan 0.000 0.433 342 Q N -0.558 119.176 119.800 -0.111 0.000 2.172 342 Q HA -0.235 4.117 4.340 0.020 0.000 0.200 342 Q C 1.990 177.957 176.000 -0.055 0.000 0.964 342 Q CA 1.220 56.984 55.803 -0.065 0.000 0.855 342 Q CB -0.013 28.690 28.738 -0.058 0.000 0.918 342 Q HN 0.481 nan 8.270 nan 0.000 0.444 343 E N 0.799 120.960 120.200 -0.064 0.000 2.152 343 E HA -0.131 4.231 4.350 0.020 0.000 0.192 343 E C 1.216 177.789 176.600 -0.045 0.000 0.983 343 E CA 0.654 57.025 56.400 -0.049 0.000 0.818 343 E CB 0.351 30.021 29.700 -0.049 0.000 0.758 343 E HN 0.024 nan 8.360 nan 0.000 0.467 344 K N -0.452 119.913 120.400 -0.059 0.000 2.444 344 K HA 0.070 4.402 4.320 0.020 0.000 0.193 344 K C 0.702 177.279 176.600 -0.039 0.000 1.024 344 K CA 0.734 56.990 56.287 -0.052 0.000 1.077 344 K CB 0.846 33.303 32.500 -0.071 0.000 0.833 344 K HN 0.280 nan 8.250 nan 0.000 0.517 345 G N 1.568 110.348 108.800 -0.035 0.000 2.204 345 G HA2 -0.263 3.709 3.960 0.020 0.000 0.244 345 G HA3 -0.263 3.709 3.960 0.020 0.000 0.244 345 G C 0.206 175.100 174.900 -0.010 0.000 1.062 345 G CA 0.121 45.208 45.100 -0.021 0.000 0.798 345 G HN 0.455 nan 8.290 nan 0.000 0.496 346 A N -0.057 122.759 122.820 -0.007 0.000 2.498 346 A HA 0.532 4.864 4.320 0.020 0.000 0.239 346 A C 1.058 178.651 177.584 0.015 0.000 1.068 346 A CA 0.647 52.707 52.037 0.037 0.000 0.766 346 A CB 0.138 19.204 19.000 0.111 0.000 1.003 346 A HN 1.420 nan 8.150 nan 0.000 0.497 347 N N 1.142 119.855 118.700 0.021 0.000 2.389 347 N HA 0.209 4.961 4.740 0.020 0.000 0.237 347 N C -0.115 175.361 175.510 -0.057 0.000 1.148 347 N CA -0.100 52.944 53.050 -0.010 0.000 0.854 347 N CB 0.236 38.727 38.487 0.006 0.000 1.115 347 N HN 0.559 nan 8.380 nan 0.000 0.492 348 R N -0.594 119.828 120.500 -0.131 0.000 2.604 348 R HA 0.132 4.484 4.340 0.020 0.000 0.261 348 R C -1.952 174.063 176.300 -0.475 0.000 1.080 348 R CA -0.788 55.124 56.100 -0.314 0.000 0.917 348 R CB 1.434 31.458 30.300 -0.460 0.000 1.252 348 R HN 0.188 nan 8.270 nan 0.000 0.456 349 D N 1.408 121.597 120.400 -0.352 0.000 2.325 349 D HA 0.165 4.816 4.640 0.020 0.000 0.251 349 D C -0.273 175.825 176.300 -0.337 0.000 1.196 349 D CA 0.040 53.896 54.000 -0.241 0.000 0.866 349 D CB 0.454 41.214 40.800 -0.067 0.000 1.101 349 D HN 0.325 nan 8.370 nan 0.000 0.476 350 F N 1.500 121.374 119.950 -0.127 0.000 2.639 350 F HA 0.093 4.632 4.527 0.020 0.000 0.302 350 F C 2.289 177.794 175.800 -0.491 0.000 1.097 350 F CA -0.223 57.530 58.000 -0.411 0.000 1.294 350 F CB -0.078 38.674 39.000 -0.414 0.000 1.027 350 F HN 0.399 nan 8.300 nan 0.000 0.550 351 S N 0.203 115.854 115.700 -0.082 0.000 2.500 351 S HA -0.254 4.228 4.470 0.020 0.000 0.239 351 S C 1.934 176.554 174.600 0.032 0.000 0.989 351 S CA 0.976 59.161 58.200 -0.025 0.000 0.951 351 S CB -1.320 61.896 63.200 0.028 0.000 0.759 351 S HN 0.485 nan 8.310 nan 0.000 0.523 352 F N 1.494 121.529 119.950 0.141 0.000 2.451 352 F HA 0.164 4.703 4.527 0.020 0.000 0.299 352 F C 2.210 178.132 175.800 0.203 0.000 1.101 352 F CA 0.904 58.991 58.000 0.145 0.000 1.436 352 F CB -1.493 37.565 39.000 0.097 0.000 1.074 352 F HN 0.209 nan 8.300 nan 0.000 0.553 353 T N 0.563 115.049 114.554 -0.113 0.000 3.035 353 T HA 0.018 4.380 4.350 0.020 0.000 0.268 353 T C 1.832 176.647 174.700 0.191 0.000 1.109 353 T CA 0.925 63.123 62.100 0.162 0.000 1.119 353 T CB -0.424 68.565 68.868 0.201 0.000 0.900 353 T HN 0.259 nan 8.240 nan 0.000 0.503 354 I N 0.984 121.635 120.570 0.134 0.000 2.493 354 I HA -0.015 4.167 4.170 0.020 0.000 0.254 354 I C 2.176 178.383 176.117 0.150 0.000 1.160 354 I CA 1.122 62.495 61.300 0.122 0.000 1.445 354 I CB -0.696 37.358 38.000 0.090 0.000 1.086 354 I HN 0.223 nan 8.210 nan 0.000 0.433 355 K N 0.886 121.403 120.400 0.195 0.000 2.432 355 K HA 0.027 4.359 4.320 0.020 0.000 0.196 355 K C 0.631 177.358 176.600 0.212 0.000 1.038 355 K CA 0.181 56.585 56.287 0.195 0.000 0.986 355 K CB -0.049 32.583 32.500 0.221 0.000 0.782 355 K HN 0.501 nan 8.250 nan 0.000 0.485 356 Q N 1.508 121.452 119.800 0.241 0.000 2.286 356 Q HA 0.128 4.480 4.340 0.020 0.000 0.257 356 Q C -0.357 175.751 176.000 0.181 0.000 0.941 356 Q CA -0.228 55.719 55.803 0.241 0.000 0.912 356 Q CB 0.792 29.709 28.738 0.298 0.000 1.192 356 Q HN 0.035 nan 8.270 nan 0.000 0.410 357 N N 1.031 119.833 118.700 0.171 0.000 2.487 357 N HA 0.594 5.346 4.740 0.020 0.000 0.292 357 N C 0.215 175.765 175.510 0.066 0.000 1.108 357 N CA 0.410 53.541 53.050 0.135 0.000 0.956 357 N CB 1.697 40.285 38.487 0.169 0.000 1.176 357 N HN 0.846 nan 8.380 nan 0.000 0.484 358 G N 0.266 109.073 108.800 0.012 0.000 2.472 358 G HA2 -0.207 3.765 3.960 0.020 0.000 0.205 358 G HA3 -0.207 3.765 3.960 0.020 0.000 0.205 358 G C 0.328 175.056 174.900 -0.287 0.000 1.270 358 G CA -0.205 44.774 45.100 -0.200 0.000 0.974 358 G HN 0.457 nan 8.290 nan 0.000 0.542 359 M N -0.152 119.047 119.600 -0.667 0.000 2.509 359 M HA 0.354 4.846 4.480 0.020 0.000 0.250 359 M C 0.150 176.062 176.300 -0.648 0.000 1.132 359 M CA 0.723 55.601 55.300 -0.705 0.000 1.080 359 M CB 0.163 32.174 32.600 -0.982 0.000 1.408 359 M HN 0.225 nan 8.290 nan 0.000 0.484 360 F N -0.471 119.441 119.950 -0.063 0.000 2.497 360 F HA 0.511 5.050 4.527 0.020 0.000 0.331 360 F C -0.434 175.444 175.800 0.130 0.000 1.060 360 F CA -1.601 56.410 58.000 0.017 0.000 0.989 360 F CB 0.660 39.661 39.000 0.002 0.000 1.245 360 F HN -0.185 nan 8.300 nan 0.000 0.486 361 F N 2.839 122.926 119.950 0.228 0.000 2.493 361 F HA 0.671 5.210 4.527 0.019 0.000 0.329 361 F C -1.834 174.143 175.800 0.295 0.000 1.126 361 F CA -1.866 56.233 58.000 0.164 0.000 0.937 361 F CB 1.161 40.138 39.000 -0.038 0.000 1.146 361 F HN 0.305 nan 8.300 nan 0.000 0.442 362 F N 4.365 124.032 119.950 -0.472 0.000 2.613 362 F HA 0.613 5.152 4.527 0.020 0.000 0.310 362 F C 0.375 176.012 175.800 -0.270 0.000 1.085 362 F CA -0.026 57.722 58.000 -0.420 0.000 0.945 362 F CB 2.395 41.275 39.000 -0.199 0.000 1.298 362 F HN 0.811 nan 8.300 nan 0.000 0.455 363 G N 2.076 110.204 108.800 -1.121 0.000 2.195 363 G HA2 -0.178 3.793 3.960 0.020 0.000 0.224 363 G HA3 -0.178 3.793 3.960 0.020 0.000 0.224 363 G C 0.808 175.687 174.900 -0.035 0.000 0.990 363 G CA 0.143 44.952 45.100 -0.484 0.000 0.639 363 G HN 1.604 nan 8.290 nan 0.000 0.514 364 G N -0.312 108.479 108.800 -0.015 0.000 3.159 364 G HA2 0.568 4.540 3.960 0.020 0.000 0.232 364 G HA3 0.568 4.540 3.960 0.020 0.000 0.232 364 G C 0.389 175.464 174.900 0.292 0.000 1.116 364 G CA 0.218 45.578 45.100 0.433 0.000 0.767 364 G HN 0.540 nan 8.290 nan 0.000 0.547 365 L N 1.191 122.450 121.223 0.061 0.000 2.370 365 L HA 0.511 4.863 4.340 0.020 0.000 0.266 365 L C 0.408 177.283 176.870 0.008 0.000 1.002 365 L CA -1.020 53.862 54.840 0.070 0.000 0.818 365 L CB 2.393 44.493 42.059 0.068 0.000 1.325 365 L HN 0.070 nan 8.230 nan 0.000 0.418 366 T N -2.791 111.786 114.554 0.038 0.000 2.881 366 T HA 0.221 4.583 4.350 0.020 0.000 0.278 366 T C 0.867 175.579 174.700 0.020 0.000 0.982 366 T CA -0.662 61.451 62.100 0.022 0.000 0.989 366 T CB 1.703 70.592 68.868 0.035 0.000 1.058 366 T HN 0.698 nan 8.240 nan 0.000 0.529 367 K N 0.171 120.581 120.400 0.017 0.000 2.063 367 K HA -0.191 4.141 4.320 0.020 0.000 0.208 367 K C 1.871 178.482 176.600 0.018 0.000 1.048 367 K CA 1.811 58.108 56.287 0.016 0.000 0.928 367 K CB -0.192 32.317 32.500 0.015 0.000 0.713 367 K HN 0.669 nan 8.250 nan 0.000 0.442 368 E N 0.662 120.876 120.200 0.023 0.000 2.106 368 E HA -0.151 4.211 4.350 0.020 0.000 0.192 368 E C 2.051 178.673 176.600 0.036 0.000 0.984 368 E CA 1.228 57.643 56.400 0.025 0.000 0.806 368 E CB 0.010 29.726 29.700 0.027 0.000 0.750 368 E HN 0.381 nan 8.360 nan 0.000 0.458 369 Q N -0.077 119.752 119.800 0.048 0.000 2.124 369 Q HA -0.106 4.246 4.340 0.020 0.000 0.202 369 Q C 2.156 178.193 176.000 0.062 0.000 0.977 369 Q CA 1.248 57.091 55.803 0.067 0.000 0.850 369 Q CB 0.021 28.806 28.738 0.078 0.000 0.901 369 Q HN 0.176 nan 8.270 nan 0.000 0.429 370 V N 0.811 120.749 119.914 0.041 0.000 2.358 370 V HA -0.229 3.903 4.120 0.020 0.000 0.246 370 V C 2.104 178.200 176.094 0.003 0.000 1.047 370 V CA 1.287 63.603 62.300 0.027 0.000 1.035 370 V CB -0.469 31.364 31.823 0.018 0.000 0.658 370 V HN 0.308 nan 8.190 nan 0.000 0.452 371 L N 0.496 121.719 121.223 0.000 0.000 2.046 371 L HA -0.147 4.205 4.340 0.020 0.000 0.208 371 L C 2.549 179.409 176.870 -0.017 0.000 1.077 371 L CA 2.103 56.930 54.840 -0.021 0.000 0.747 371 L CB -0.809 41.244 42.059 -0.011 0.000 0.896 371 L HN 0.216 nan 8.230 nan 0.000 0.432 372 R N -0.834 119.680 120.500 0.022 0.000 2.096 372 R HA -0.131 4.221 4.340 0.020 0.000 0.235 372 R C 2.333 178.697 176.300 0.106 0.000 1.127 372 R CA 1.596 57.723 56.100 0.045 0.000 0.968 372 R CB -0.331 30.018 30.300 0.081 0.000 0.861 372 R HN 0.442 nan 8.270 nan 0.000 0.440 373 L N 0.163 121.474 121.223 0.146 0.000 2.079 373 L HA -0.188 4.164 4.340 0.020 0.000 0.210 373 L C 2.835 179.775 176.870 0.116 0.000 1.081 373 L CA 1.544 56.524 54.840 0.233 0.000 0.752 373 L CB -0.339 41.792 42.059 0.121 0.000 0.896 373 L HN 0.263 nan 8.230 nan 0.000 0.433 374 R N -0.241 120.223 120.500 -0.061 0.000 2.057 374 R HA -0.123 4.229 4.340 0.020 0.000 0.229 374 R C 2.291 178.490 176.300 -0.169 0.000 1.136 374 R CA 1.081 57.019 56.100 -0.271 0.000 0.952 374 R CB 0.024 30.058 30.300 -0.443 0.000 0.848 374 R HN 0.192 nan 8.270 nan 0.000 0.430 375 E N 0.499 120.631 120.200 -0.114 0.000 2.051 375 E HA -0.241 4.121 4.350 0.020 0.000 0.192 375 E C 1.744 178.272 176.600 -0.121 0.000 0.991 375 E CA 1.627 57.972 56.400 -0.092 0.000 0.799 375 E CB -0.083 29.573 29.700 -0.074 0.000 0.748 375 E HN 0.557 nan 8.360 nan 0.000 0.449 376 E N -1.037 119.049 120.200 -0.190 0.000 2.276 376 E HA -0.037 4.325 4.350 0.020 0.000 0.193 376 E C 1.003 177.250 176.600 -0.588 0.000 0.983 376 E CA 0.273 56.413 56.400 -0.434 0.000 0.861 376 E CB 0.173 29.485 29.700 -0.647 0.000 0.817 376 E HN 0.108 nan 8.360 nan 0.000 0.485 377 F N -0.764 119.186 119.950 0.000 0.000 2.728 377 F HA 0.395 4.933 4.527 0.020 0.000 0.314 377 F C 1.330 177.160 175.800 0.051 0.000 1.094 377 F CA 0.322 58.336 58.000 0.023 0.000 1.217 377 F CB 1.420 40.434 39.000 0.024 0.000 1.056 377 F HN 0.127 nan 8.300 nan 0.000 0.577 378 G N 1.280 110.183 108.800 0.172 0.000 2.179 378 G HA2 -0.257 3.715 3.960 0.020 0.000 0.257 378 G HA3 -0.257 3.715 3.960 0.020 0.000 0.257 378 G C -0.109 175.002 174.900 0.352 0.000 1.010 378 G CA 0.252 45.498 45.100 0.243 0.000 0.736 378 G HN 0.166 nan 8.290 nan 0.000 0.513 379 V N 0.826 120.868 119.914 0.214 0.000 2.383 379 V HA 0.507 4.639 4.120 0.020 0.000 0.275 379 V C -0.078 176.081 176.094 0.109 0.000 1.036 379 V CA -0.791 61.641 62.300 0.221 0.000 0.889 379 V CB 0.793 32.700 31.823 0.140 0.000 0.985 379 V HN 0.232 nan 8.190 nan 0.000 0.459 380 Y N 3.540 123.916 120.300 0.127 0.000 2.335 380 Y HA 0.734 5.296 4.550 0.021 0.000 0.339 380 Y C 0.448 176.369 175.900 0.034 0.000 0.987 380 Y CA -0.261 57.895 58.100 0.093 0.000 1.140 380 Y CB 1.669 40.203 38.460 0.123 0.000 1.173 380 Y HN 0.751 nan 8.280 nan 0.000 0.486 381 A N 1.869 124.757 122.820 0.114 0.000 2.569 381 A HA 0.802 5.134 4.320 0.020 0.000 0.290 381 A C -1.418 176.202 177.584 0.059 0.000 1.136 381 A CA -0.846 51.240 52.037 0.082 0.000 0.710 381 A CB 0.740 19.782 19.000 0.070 0.000 1.303 381 A HN 0.382 nan 8.150 nan 0.000 0.413 382 V N 1.342 121.279 119.914 0.039 0.000 2.614 382 V HA 0.368 4.500 4.120 0.020 0.000 0.291 382 V C 1.789 177.896 176.094 0.021 0.000 1.049 382 V CA 0.538 62.848 62.300 0.017 0.000 1.038 382 V CB 0.864 32.673 31.823 -0.023 0.000 0.980 382 V HN 1.368 nan 8.190 nan 0.000 0.481 383 A N 3.628 126.457 122.820 0.014 0.000 2.032 383 A HA -0.168 4.164 4.320 0.020 0.000 0.221 383 A C 2.246 179.847 177.584 0.027 0.000 1.165 383 A CA 2.136 54.182 52.037 0.015 0.000 0.645 383 A CB -0.593 18.411 19.000 0.007 0.000 0.807 383 A HN 1.124 nan 8.150 nan 0.000 0.453 384 S N -2.096 113.634 115.700 0.049 0.000 2.555 384 S HA 0.333 4.815 4.470 0.020 0.000 0.230 384 S C 1.418 176.069 174.600 0.085 0.000 0.978 384 S CA 1.111 59.377 58.200 0.111 0.000 0.934 384 S CB -0.357 62.958 63.200 0.192 0.000 0.766 384 S HN 1.971 nan 8.310 nan 0.000 0.533 385 G N 1.028 109.849 108.800 0.034 0.000 2.144 385 G HA2 -0.240 3.732 3.960 0.020 0.000 0.218 385 G HA3 -0.240 3.732 3.960 0.020 0.000 0.218 385 G C -0.009 174.884 174.900 -0.011 0.000 0.988 385 G CA -0.115 44.955 45.100 -0.050 0.000 0.659 385 G HN 0.661 nan 8.290 nan 0.000 0.522 386 R N 0.434 121.006 120.500 0.120 0.000 2.234 386 R HA 0.616 4.968 4.340 0.020 0.000 0.324 386 R C -0.085 176.276 176.300 0.102 0.000 1.054 386 R CA -0.397 55.781 56.100 0.131 0.000 0.912 386 R CB 0.157 30.435 30.300 -0.037 0.000 1.030 386 R HN 0.255 nan 8.270 nan 0.000 0.455 387 L N 3.656 124.994 121.223 0.191 0.000 2.329 387 L HA 0.287 4.639 4.340 0.020 0.000 0.279 387 L C -0.089 176.950 176.870 0.282 0.000 1.014 387 L CA -1.046 53.916 54.840 0.203 0.000 0.814 387 L CB 1.749 43.935 42.059 0.211 0.000 1.257 387 L HN 0.588 nan 8.230 nan 0.000 0.424 388 N N 1.988 120.813 118.700 0.209 0.000 2.439 388 N HA 0.103 4.854 4.740 0.020 0.000 0.243 388 N C 0.585 176.060 175.510 -0.058 0.000 1.088 388 N CA -0.139 53.006 53.050 0.157 0.000 0.940 388 N CB 1.361 39.919 38.487 0.119 0.000 1.180 388 N HN 0.388 nan 8.380 nan 0.000 0.505 389 V N 3.226 123.072 119.914 -0.114 0.000 2.490 389 V HA -0.188 3.944 4.120 0.020 0.000 0.250 389 V C 2.148 178.134 176.094 -0.180 0.000 1.061 389 V CA 2.020 64.198 62.300 -0.202 0.000 1.064 389 V CB -0.950 30.769 31.823 -0.174 0.000 0.670 389 V HN 0.767 nan 8.190 nan 0.000 0.461 390 A N 0.360 123.072 122.820 -0.181 0.000 2.225 390 A HA 0.037 4.369 4.320 0.020 0.000 0.215 390 A C 2.087 179.520 177.584 -0.252 0.000 1.164 390 A CA 1.394 53.316 52.037 -0.192 0.000 0.710 390 A CB -0.598 18.316 19.000 -0.144 0.000 0.780 390 A HN 0.564 nan 8.150 nan 0.000 0.473 391 G N -1.429 107.256 108.800 -0.192 0.000 3.126 391 G HA2 0.386 4.358 3.960 0.020 0.000 0.224 391 G HA3 0.386 4.358 3.960 0.020 0.000 0.224 391 G C 0.419 175.228 174.900 -0.152 0.000 1.142 391 G CA -0.388 44.605 45.100 -0.178 0.000 0.759 391 G HN 0.422 nan 8.290 nan 0.000 0.550 392 M N 1.969 121.474 119.600 -0.158 0.000 2.233 392 M HA 0.411 4.903 4.480 0.020 0.000 0.355 392 M C 0.170 176.409 176.300 -0.102 0.000 1.191 392 M CA -0.167 55.056 55.300 -0.127 0.000 1.101 392 M CB 1.755 34.259 32.600 -0.160 0.000 1.592 392 M HN 0.111 nan 8.290 nan 0.000 0.461 393 T N -0.888 113.626 114.554 -0.066 0.000 2.901 393 T HA 0.500 4.862 4.350 0.020 0.000 0.293 393 T C -2.521 172.165 174.700 -0.024 0.000 1.084 393 T CA -1.862 60.208 62.100 -0.049 0.000 1.008 393 T CB 1.761 70.601 68.868 -0.045 0.000 1.170 393 T HN 0.280 nan 8.240 nan 0.000 0.509 394 P HA -0.017 nan 4.420 nan 0.000 0.221 394 P C 0.780 178.079 177.300 -0.002 0.000 1.145 394 P CA 0.871 63.968 63.100 -0.005 0.000 0.795 394 P CB 0.087 31.786 31.700 -0.003 0.000 0.775 395 D N -1.194 119.204 120.400 -0.003 0.000 2.249 395 D HA -0.046 4.606 4.640 0.020 0.000 0.205 395 D C 1.144 177.448 176.300 0.007 0.000 0.962 395 D CA 0.941 54.942 54.000 0.003 0.000 0.860 395 D CB -0.271 40.532 40.800 0.004 0.000 0.955 395 D HN 0.354 nan 8.370 nan 0.000 0.505 396 N N 0.201 118.904 118.700 0.004 0.000 2.205 396 N HA -0.023 4.729 4.740 0.020 0.000 0.201 396 N C 1.460 176.976 175.510 0.010 0.000 1.128 396 N CA -0.115 52.942 53.050 0.012 0.000 0.867 396 N CB -0.247 38.249 38.487 0.015 0.000 0.996 396 N HN -0.011 nan 8.380 nan 0.000 0.503 397 L N 0.625 121.853 121.223 0.009 0.000 2.056 397 L HA 0.163 4.515 4.340 0.020 0.000 0.207 397 L C 2.231 179.110 176.870 0.016 0.000 1.078 397 L CA 1.588 56.443 54.840 0.024 0.000 0.749 397 L CB -0.953 41.122 42.059 0.028 0.000 0.901 397 L HN 0.257 nan 8.230 nan 0.000 0.433 398 A N 0.758 123.579 122.820 0.002 0.000 1.835 398 A HA -0.109 4.223 4.320 0.020 0.000 0.215 398 A C -0.004 177.569 177.584 -0.018 0.000 1.199 398 A CA 1.982 54.012 52.037 -0.011 0.000 0.615 398 A CB -2.226 16.770 19.000 -0.007 0.000 0.838 398 A HN 0.479 nan 8.150 nan 0.000 0.444 399 P HA -0.149 nan 4.420 nan 0.000 0.218 399 P C 1.821 179.098 177.300 -0.038 0.000 1.149 399 P CA 0.960 64.054 63.100 -0.009 0.000 0.817 399 P CB -0.163 31.551 31.700 0.024 0.000 0.785 400 L N -0.192 121.022 121.223 -0.015 0.000 1.994 400 L HA -0.161 4.191 4.340 0.020 0.000 0.208 400 L C 2.434 179.274 176.870 -0.051 0.000 1.071 400 L CA 1.955 56.786 54.840 -0.015 0.000 0.745 400 L CB -0.774 41.301 42.059 0.028 0.000 0.892 400 L HN 0.037 nan 8.230 nan 0.000 0.431 401 C N 0.116 119.391 119.300 -0.041 0.000 2.435 401 C HA -0.119 4.353 4.460 0.020 0.000 0.279 401 C C 2.477 177.383 174.990 -0.140 0.000 1.321 401 C CA 0.575 59.533 59.018 -0.100 0.000 1.752 401 C CB -0.883 26.785 27.740 -0.120 0.000 1.959 401 C HN 0.556 nan 8.230 nan 0.000 0.500 402 E N 1.187 121.306 120.200 -0.134 0.000 2.106 402 E HA -0.140 4.222 4.350 0.020 0.000 0.192 402 E C 2.371 178.788 176.600 -0.306 0.000 0.984 402 E CA 1.306 57.613 56.400 -0.155 0.000 0.806 402 E CB -0.234 29.406 29.700 -0.100 0.000 0.750 402 E HN 0.696 nan 8.360 nan 0.000 0.458 403 A N 1.405 123.947 122.820 -0.463 0.000 1.873 403 A HA -0.140 4.192 4.320 0.020 0.000 0.215 403 A C 2.189 179.416 177.584 -0.596 0.000 1.186 403 A CA 0.904 52.338 52.037 -1.005 0.000 0.616 403 A CB -0.522 17.952 19.000 -0.877 0.000 0.823 403 A HN 0.104 nan 8.150 nan 0.000 0.442 404 I N -0.320 120.075 120.570 -0.290 0.000 2.179 404 I HA -0.224 3.958 4.170 0.020 0.000 0.242 404 I C 2.337 178.396 176.117 -0.097 0.000 1.088 404 I CA 1.245 62.458 61.300 -0.145 0.000 1.357 404 I CB -0.366 37.565 38.000 -0.114 0.000 1.051 404 I HN 0.144 nan 8.210 nan 0.000 0.409 405 V N 1.221 121.069 119.914 -0.110 0.000 2.469 405 V HA -0.220 3.912 4.120 0.020 0.000 0.251 405 V C 1.623 177.701 176.094 -0.026 0.000 1.064 405 V CA 1.300 63.574 62.300 -0.044 0.000 1.066 405 V CB -1.137 30.652 31.823 -0.055 0.000 0.667 405 V HN 0.446 nan 8.190 nan 0.000 0.461 409 L N 0.000 121.278 121.223 0.092 0.000 2.949 409 L HA 0.000 4.352 4.340 0.020 0.000 0.249 409 L CA 0.000 54.908 54.840 0.113 0.000 0.813 409 L CB 0.000 42.148 42.059 0.148 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502