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 3gcb_1_A DATA FIRST_RESID -4 DATA SEQUENCE AFQGAMASSI DISKINSWNK EFQSDLTHQL ATTVLKNYNA DDALLNKTRL DATA SEQUENCE QKQDNRVFNT VVSTDSTPVT NQKSSGRAWL FAATNQLRLN VLSELNLKEF DATA SEQUENCE ELSQAYLFFY DKLEKANYFL DQIVSSADQD IDSRLVQYLL AAPTEDGGQY DATA SEQUENCE SMFLNLVKKY GLIPKDLYGD LPYSTTASRK WNSLLTTKLR EFAETLRTAL DATA SEQUENCE KERSADDSII VTLREQMQRE IFRLMSLFMD IPPVQPNEQF TWEYVDKDKK DATA SEQUENCE IHTIKSTPLE FASKYAKLDP STPVSLINDP RHPYGKLIKI DRLGNVLGGD DATA SEQUENCE AVIYLNVDNE TLSKLVVKRL QNNKAVFFGS HTPKFMDKKT GVMDIELWNY DATA SEQUENCE PAIGYNLPQQ KASRIRYHES LMTHAMLITG CHVDETSKLP LRYRVENSWG DATA SEQUENCE KDSGKDGLYV MTQKYFEEYC FQIVVDINEL PKELASKFTS GKEEPIVLPI DATA SEQUENCE WDPMGALA 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 -4 A HA 0.000 nan 4.320 nan 0.000 0.244 -4 A C 0.000 177.633 177.584 0.082 0.000 1.274 -4 A CA 0.000 52.078 52.037 0.069 0.000 0.836 -4 A CB 0.000 19.048 19.000 0.079 0.000 0.831 -3 F N 1.962 121.914 119.950 0.004 0.000 2.046 -3 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 -3 F C 2.443 178.245 175.800 0.003 0.000 1.123 -3 F CA 2.921 60.923 58.000 0.003 0.000 1.199 -3 F CB -0.418 38.582 39.000 0.001 0.000 0.972 -3 F HN 0.380 nan 8.300 nan 0.000 0.474 -2 Q N -0.062 119.675 119.800 -0.106 0.000 2.096 -2 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 -2 Q C 2.494 178.377 176.000 -0.195 0.000 0.982 -2 Q CA 1.471 57.157 55.803 -0.195 0.000 0.850 -2 Q CB -0.944 27.795 28.738 0.000 0.000 0.901 -2 Q HN 0.640 nan 8.270 nan 0.000 0.422 -1 G N 0.830 109.566 108.800 -0.106 0.000 2.421 -1 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 -1 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 -1 G C 1.532 176.366 174.900 -0.109 0.000 1.171 -1 G CA 0.910 45.964 45.100 -0.078 0.000 0.775 -1 G HN 0.429 nan 8.290 nan 0.000 0.543 0 A N 0.233 122.974 122.820 -0.132 0.000 1.933 0 A HA 0.045 4.365 4.320 0.000 0.000 0.218 0 A C 2.419 179.890 177.584 -0.189 0.000 1.175 0 A CA 1.813 53.775 52.037 -0.125 0.000 0.628 0 A CB -0.335 18.612 19.000 -0.088 0.000 0.814 0 A HN 0.314 nan 8.150 nan 0.000 0.444 1 M N -0.561 118.825 119.600 -0.356 0.000 2.086 1 M HA -0.125 4.355 4.480 0.000 0.000 0.261 1 M C 2.530 178.711 176.300 -0.199 0.000 1.067 1 M CA 1.668 56.749 55.300 -0.364 0.000 1.116 1 M CB -1.173 31.041 32.600 -0.643 0.000 1.348 1 M HN 0.492 nan 8.290 nan 0.000 0.407 2 A N -0.790 121.930 122.820 -0.166 0.000 1.972 2 A HA -0.097 4.223 4.320 0.000 0.000 0.219 2 A C 2.217 179.772 177.584 -0.050 0.000 1.169 2 A CA 1.928 53.911 52.037 -0.090 0.000 0.635 2 A CB -0.627 18.332 19.000 -0.067 0.000 0.810 2 A HN 0.519 nan 8.150 nan 0.000 0.446 3 S N 0.059 115.727 115.700 -0.053 0.000 2.593 3 S HA 0.146 4.616 4.470 0.000 0.000 0.217 3 S C 0.774 175.368 174.600 -0.011 0.000 0.966 3 S CA 0.024 58.213 58.200 -0.018 0.000 0.914 3 S CB -0.038 63.151 63.200 -0.018 0.000 0.776 3 S HN 0.477 nan 8.310 nan 0.000 0.523 4 S N 1.720 117.400 115.700 -0.033 0.000 2.652 4 S HA 0.384 4.854 4.470 0.000 0.000 0.270 4 S C 0.096 174.694 174.600 -0.003 0.000 1.243 4 S CA -0.523 57.664 58.200 -0.022 0.000 0.999 4 S CB 0.473 63.645 63.200 -0.047 0.000 0.973 4 S HN 0.164 nan 8.310 nan 0.000 0.544 5 I N 2.466 123.042 120.570 0.010 0.000 2.396 5 I HA 0.166 4.336 4.170 0.000 0.000 0.289 5 I C 0.190 176.296 176.117 -0.018 0.000 1.056 5 I CA -0.113 61.201 61.300 0.023 0.000 1.365 5 I CB 0.370 38.396 38.000 0.044 0.000 1.407 5 I HN 0.628 nan 8.210 nan 0.000 0.509 6 D N 5.815 126.179 120.400 -0.060 0.000 2.233 6 D HA 0.335 4.975 4.640 0.000 0.000 0.240 6 D C 1.248 177.481 176.300 -0.111 0.000 1.074 6 D CA -0.455 53.487 54.000 -0.096 0.000 0.838 6 D CB 1.151 41.865 40.800 -0.142 0.000 1.124 6 D HN 0.405 nan 8.370 nan 0.000 0.475 7 I N 2.243 122.768 120.570 -0.075 0.000 2.226 7 I HA -0.206 3.964 4.170 0.000 0.000 0.245 7 I C 2.231 178.290 176.117 -0.098 0.000 1.100 7 I CA 0.691 61.953 61.300 -0.062 0.000 1.374 7 I CB -0.239 37.740 38.000 -0.034 0.000 1.057 7 I HN 0.436 nan 8.210 nan 0.000 0.413 8 S N 0.810 116.438 115.700 -0.120 0.000 2.368 8 S HA -0.243 4.227 4.470 0.000 0.000 0.225 8 S C 2.157 176.612 174.600 -0.242 0.000 1.030 8 S CA 1.571 59.685 58.200 -0.143 0.000 0.999 8 S CB -0.166 62.957 63.200 -0.127 0.000 0.844 8 S HN 0.336 nan 8.310 nan 0.000 0.459 9 K N 0.889 121.083 120.400 -0.344 0.000 2.026 9 K HA -0.099 4.221 4.320 0.000 0.000 0.208 9 K C 2.196 178.332 176.600 -0.775 0.000 1.048 9 K CA 1.849 57.738 56.287 -0.664 0.000 0.929 9 K CB -0.470 31.560 32.500 -0.783 0.000 0.713 9 K HN 0.714 nan 8.250 nan 0.000 0.439 10 I N -1.607 118.724 120.570 -0.397 0.000 2.394 10 I HA -0.185 3.985 4.170 0.000 0.000 0.251 10 I C 1.603 177.731 176.117 0.019 0.000 1.136 10 I CA 1.321 62.602 61.300 -0.033 0.000 1.425 10 I CB -0.381 37.700 38.000 0.135 0.000 1.079 10 I HN 0.102 nan 8.210 nan 0.000 0.425 11 N N 1.262 119.924 118.700 -0.064 0.000 2.331 11 N HA -0.072 4.668 4.740 0.000 0.000 0.180 11 N C 1.947 177.422 175.510 -0.058 0.000 1.019 11 N CA 1.392 54.425 53.050 -0.029 0.000 0.881 11 N CB 0.070 38.535 38.487 -0.036 0.000 0.972 11 N HN 0.423 nan 8.380 nan 0.000 0.435 12 S N 0.112 115.724 115.700 -0.148 0.000 2.371 12 S HA -0.050 4.420 4.470 0.000 0.000 0.224 12 S C 1.510 176.039 174.600 -0.119 0.000 1.029 12 S CA 0.440 58.543 58.200 -0.161 0.000 0.978 12 S CB -0.127 62.924 63.200 -0.249 0.000 0.833 12 S HN 0.447 nan 8.310 nan 0.000 0.466 13 W N 2.512 123.677 121.300 -0.225 0.000 2.363 13 W HA 0.008 4.668 4.660 -0.000 0.000 0.296 13 W C 2.256 178.445 176.519 -0.550 0.000 1.212 13 W CA 0.600 57.656 57.345 -0.482 0.000 1.260 13 W CB -1.488 27.769 29.460 -0.338 0.000 1.131 13 W HN 0.359 nan 8.180 nan 0.000 0.530 14 N N 0.735 119.469 118.700 0.056 0.000 2.104 14 N HA -0.208 4.532 4.740 0.000 0.000 0.190 14 N C 1.775 177.297 175.510 0.020 0.000 1.024 14 N CA 2.056 55.171 53.050 0.109 0.000 0.853 14 N CB -0.424 38.147 38.487 0.139 0.000 1.008 14 N HN 0.031 nan 8.380 nan 0.000 0.424 15 K N 0.502 120.889 120.400 -0.022 0.000 2.063 15 K HA -0.202 4.119 4.320 0.000 0.000 0.208 15 K C 1.942 178.510 176.600 -0.053 0.000 1.048 15 K CA 1.514 57.788 56.287 -0.023 0.000 0.928 15 K CB -0.189 32.292 32.500 -0.032 0.000 0.713 15 K HN 0.346 nan 8.250 nan 0.000 0.442 16 E N -0.480 119.635 120.200 -0.143 0.000 2.072 16 E HA -0.185 4.166 4.350 0.000 0.000 0.191 16 E C 1.791 178.317 176.600 -0.124 0.000 0.985 16 E CA 1.100 57.400 56.400 -0.166 0.000 0.801 16 E CB -0.078 29.463 29.700 -0.265 0.000 0.750 16 E HN 0.223 nan 8.360 nan 0.000 0.452 17 F N 1.367 121.237 119.950 -0.133 0.000 2.134 17 F HA -0.137 4.390 4.527 0.000 0.000 0.299 17 F C 2.543 178.180 175.800 -0.272 0.000 1.097 17 F CA 0.880 58.639 58.000 -0.401 0.000 1.264 17 F CB -0.752 37.756 39.000 -0.820 0.000 1.001 17 F HN 0.084 nan 8.300 nan 0.000 0.479 18 Q N 0.013 119.863 119.800 0.084 0.000 2.364 18 Q HA -0.101 4.239 4.340 0.000 0.000 0.207 18 Q C 2.271 178.336 176.000 0.108 0.000 0.970 18 Q CA 1.311 57.203 55.803 0.147 0.000 0.888 18 Q CB -0.814 28.001 28.738 0.128 0.000 0.951 18 Q HN 0.528 nan 8.270 nan 0.000 0.469 19 S N -0.596 115.147 115.700 0.072 0.000 2.522 19 S HA -0.060 4.410 4.470 0.000 0.000 0.227 19 S C 0.439 175.085 174.600 0.077 0.000 0.986 19 S CA 0.056 58.292 58.200 0.060 0.000 0.929 19 S CB 0.073 63.294 63.200 0.034 0.000 0.769 19 S HN 0.167 nan 8.310 nan 0.000 0.529 20 D N 0.436 120.901 120.400 0.107 0.000 2.280 20 D HA 0.339 4.979 4.640 0.000 0.000 0.243 20 D C 0.757 177.140 176.300 0.138 0.000 1.129 20 D CA -0.518 53.555 54.000 0.122 0.000 0.848 20 D CB 1.009 41.899 40.800 0.149 0.000 1.107 20 D HN 0.003 nan 8.370 nan 0.000 0.471 21 L N 3.305 124.587 121.223 0.098 0.000 2.141 21 L HA -0.080 4.260 4.340 0.000 0.000 0.209 21 L C 2.031 178.950 176.870 0.083 0.000 1.094 21 L CA 1.701 56.591 54.840 0.083 0.000 0.763 21 L CB -0.465 41.628 42.059 0.057 0.000 0.908 21 L HN 0.574 nan 8.230 nan 0.000 0.437 22 T N -2.541 112.066 114.554 0.088 0.000 2.821 22 T HA -0.231 4.119 4.350 0.000 0.000 0.267 22 T C 1.755 176.499 174.700 0.073 0.000 1.046 22 T CA 1.611 63.751 62.100 0.068 0.000 1.139 22 T CB -0.410 68.496 68.868 0.063 0.000 0.871 22 T HN 0.481 nan 8.240 nan 0.000 0.454 23 H N 1.279 120.366 119.070 0.028 0.000 2.321 23 H HA -0.010 4.546 4.556 0.000 0.000 0.300 23 H C 2.462 177.810 175.328 0.033 0.000 1.087 23 H CA 1.621 57.681 56.048 0.021 0.000 1.319 23 H CB -0.076 29.716 29.762 0.051 0.000 1.379 23 H HN 0.358 nan 8.280 nan 0.000 0.501 24 Q N -0.546 119.349 119.800 0.158 0.000 2.096 24 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 24 Q C 2.279 178.290 176.000 0.019 0.000 0.982 24 Q CA 1.544 57.403 55.803 0.093 0.000 0.850 24 Q CB -0.156 28.641 28.738 0.099 0.000 0.901 24 Q HN 0.399 nan 8.270 nan 0.000 0.422 25 L N 0.477 121.708 121.223 0.014 0.000 2.056 25 L HA -0.064 4.276 4.340 0.000 0.000 0.207 25 L C 2.153 179.003 176.870 -0.034 0.000 1.078 25 L CA 1.992 56.831 54.840 -0.002 0.000 0.749 25 L CB -0.814 41.249 42.059 0.006 0.000 0.901 25 L HN 0.112 nan 8.230 nan 0.000 0.433 26 A N -1.672 121.104 122.820 -0.073 0.000 1.877 26 A HA -0.254 4.066 4.320 0.000 0.000 0.216 26 A C 2.455 179.960 177.584 -0.133 0.000 1.186 26 A CA 2.360 54.331 52.037 -0.110 0.000 0.620 26 A CB -1.385 17.524 19.000 -0.151 0.000 0.822 26 A HN 0.499 nan 8.150 nan 0.000 0.443 27 T N -1.297 113.138 114.554 -0.198 0.000 2.867 27 T HA -0.101 4.249 4.350 0.000 0.000 0.268 27 T C 1.912 176.573 174.700 -0.065 0.000 1.057 27 T CA 2.219 64.228 62.100 -0.150 0.000 1.136 27 T CB -0.504 68.263 68.868 -0.168 0.000 0.874 27 T HN 0.517 nan 8.240 nan 0.000 0.466 28 T N 1.207 115.736 114.554 -0.041 0.000 2.737 28 T HA -0.048 4.303 4.350 0.000 0.000 0.265 28 T C 1.978 176.674 174.700 -0.006 0.000 1.038 28 T CA 1.459 63.550 62.100 -0.014 0.000 1.144 28 T CB -0.460 68.409 68.868 0.001 0.000 0.866 28 T HN 0.233 nan 8.240 nan 0.000 0.434 29 V N 1.507 121.424 119.914 0.005 0.000 2.307 29 V HA -0.037 4.083 4.120 0.000 0.000 0.245 29 V C 2.378 178.501 176.094 0.049 0.000 1.045 29 V CA 1.359 63.688 62.300 0.050 0.000 1.024 29 V CB -0.632 31.218 31.823 0.043 0.000 0.651 29 V HN 0.435 nan 8.190 nan 0.000 0.449 30 L N -0.547 120.675 121.223 -0.002 0.000 2.465 30 L HA -0.069 4.271 4.340 0.000 0.000 0.224 30 L C 2.244 179.099 176.870 -0.026 0.000 1.145 30 L CA 1.106 55.939 54.840 -0.011 0.000 0.834 30 L CB -0.475 41.559 42.059 -0.043 0.000 0.944 30 L HN 0.298 nan 8.230 nan 0.000 0.451 31 K N -0.479 119.898 120.400 -0.038 0.000 2.400 31 K HA 0.036 4.357 4.320 0.000 0.000 0.194 31 K C 1.231 177.773 176.600 -0.096 0.000 1.033 31 K CA 0.203 56.458 56.287 -0.053 0.000 1.021 31 K CB 0.236 32.709 32.500 -0.044 0.000 0.808 31 K HN 0.278 nan 8.250 nan 0.000 0.505 32 N N -0.531 118.093 118.700 -0.125 0.000 2.439 32 N HA 0.027 4.767 4.740 0.000 0.000 0.176 32 N C -0.232 174.952 175.510 -0.544 0.000 1.029 32 N CA 0.820 53.673 53.050 -0.329 0.000 0.886 32 N CB 0.403 38.688 38.487 -0.337 0.000 1.057 32 N HN 0.010 nan 8.380 nan 0.000 0.437 33 Y N 0.151 120.438 120.300 -0.022 0.000 2.576 33 Y HA 0.290 4.840 4.550 0.000 0.000 0.346 33 Y C 0.126 176.012 175.900 -0.023 0.000 1.018 33 Y CA -1.456 56.633 58.100 -0.018 0.000 1.050 33 Y CB 0.866 39.317 38.460 -0.014 0.000 1.280 33 Y HN -0.164 nan 8.280 nan 0.000 0.474 34 N N 0.597 119.400 118.700 0.171 0.000 2.412 34 N HA 0.133 4.873 4.740 0.000 0.000 0.254 34 N C 0.932 176.485 175.510 0.072 0.000 1.232 34 N CA 0.715 53.812 53.050 0.079 0.000 0.880 34 N CB 0.979 39.505 38.487 0.065 0.000 1.076 34 N HN 0.839 nan 8.380 nan 0.000 0.458 35 A N 3.173 126.007 122.820 0.023 0.000 1.917 35 A HA -0.222 4.099 4.320 0.000 0.000 0.219 35 A C 1.656 179.242 177.584 0.003 0.000 1.182 35 A CA 1.809 53.846 52.037 -0.001 0.000 0.633 35 A CB -0.508 18.499 19.000 0.012 0.000 0.819 35 A HN 0.866 nan 8.150 nan 0.000 0.448 36 D N -0.059 120.353 120.400 0.021 0.000 2.144 36 D HA -0.105 4.535 4.640 0.000 0.000 0.200 36 D C 1.285 177.750 176.300 0.274 0.000 0.978 36 D CA 1.268 55.312 54.000 0.074 0.000 0.833 36 D CB -0.326 40.412 40.800 -0.102 0.000 0.961 36 D HN 0.399 nan 8.370 nan 0.000 0.470 37 D N 0.442 120.926 120.400 0.140 0.000 2.123 37 D HA -0.044 4.596 4.640 0.000 0.000 0.200 37 D C 2.045 178.346 176.300 0.002 0.000 0.976 37 D CA 1.037 55.086 54.000 0.082 0.000 0.831 37 D CB -0.190 40.641 40.800 0.051 0.000 0.974 37 D HN 0.100 nan 8.370 nan 0.000 0.469 38 A N 0.582 123.407 122.820 0.009 0.000 1.898 38 A HA -0.074 4.246 4.320 0.000 0.000 0.216 38 A C 2.211 179.768 177.584 -0.044 0.000 1.181 38 A CA 0.924 52.938 52.037 -0.037 0.000 0.620 38 A CB -0.596 18.418 19.000 0.023 0.000 0.819 38 A HN 0.227 nan 8.150 nan 0.000 0.442 39 L N -0.613 120.601 121.223 -0.015 0.000 2.592 39 L HA 0.226 4.566 4.340 0.000 0.000 0.227 39 L C 0.576 177.462 176.870 0.027 0.000 1.127 39 L CA -0.491 54.321 54.840 -0.048 0.000 0.884 39 L CB -0.330 41.562 42.059 -0.277 0.000 1.065 39 L HN 0.349 nan 8.230 nan 0.000 0.457 40 L N 1.768 123.027 121.223 0.060 0.000 2.601 40 L HA -0.046 4.294 4.340 0.000 0.000 0.277 40 L C 0.454 177.193 176.870 -0.219 0.000 1.219 40 L CA 0.585 55.275 54.840 -0.250 0.000 0.915 40 L CB 0.056 41.999 42.059 -0.193 0.000 1.160 40 L HN 0.077 nan 8.230 nan 0.000 0.494 41 N N 4.279 122.814 118.700 -0.275 0.000 2.500 41 N HA 0.121 4.861 4.740 0.000 0.000 0.236 41 N C 0.490 175.897 175.510 -0.172 0.000 1.022 41 N CA -0.047 52.900 53.050 -0.171 0.000 0.935 41 N CB 0.821 39.233 38.487 -0.126 0.000 1.147 41 N HN 0.636 nan 8.380 nan 0.000 0.512 42 K N 0.958 121.277 120.400 -0.136 0.000 2.283 42 K HA -0.045 4.276 4.320 0.000 0.000 0.202 42 K C 1.227 177.768 176.600 -0.098 0.000 1.048 42 K CA 1.162 57.378 56.287 -0.119 0.000 0.948 42 K CB 0.287 32.727 32.500 -0.099 0.000 0.742 42 K HN 0.472 nan 8.250 nan 0.000 0.458 43 T N 0.669 115.172 114.554 -0.084 0.000 2.777 43 T HA -0.145 4.205 4.350 0.000 0.000 0.266 43 T C 1.810 176.467 174.700 -0.072 0.000 1.040 43 T CA 1.373 63.432 62.100 -0.067 0.000 1.141 43 T CB -0.095 68.742 68.868 -0.053 0.000 0.868 43 T HN 0.168 nan 8.240 nan 0.000 0.444 44 R N 0.936 121.385 120.500 -0.086 0.000 2.062 44 R HA 0.106 4.446 4.340 0.000 0.000 0.229 44 R C 2.209 178.446 176.300 -0.106 0.000 1.128 44 R CA 0.941 56.989 56.100 -0.087 0.000 0.960 44 R CB -1.081 29.161 30.300 -0.096 0.000 0.855 44 R HN 0.281 nan 8.270 nan 0.000 0.432 45 L N 0.986 122.126 121.223 -0.138 0.000 2.043 45 L HA -0.186 4.154 4.340 0.000 0.000 0.212 45 L C 2.214 179.019 176.870 -0.107 0.000 1.075 45 L CA 2.173 56.927 54.840 -0.142 0.000 0.752 45 L CB -0.883 41.079 42.059 -0.162 0.000 0.891 45 L HN 0.350 nan 8.230 nan 0.000 0.432 46 Q N -0.314 119.430 119.800 -0.094 0.000 2.152 46 Q HA -0.277 4.063 4.340 0.000 0.000 0.206 46 Q C 2.207 178.160 176.000 -0.079 0.000 0.985 46 Q CA 2.321 58.075 55.803 -0.081 0.000 0.863 46 Q CB -0.165 28.531 28.738 -0.070 0.000 0.904 46 Q HN 0.487 nan 8.270 nan 0.000 0.422 47 K N -1.075 119.278 120.400 -0.077 0.000 2.128 47 K HA 0.018 4.338 4.320 0.000 0.000 0.202 47 K C 1.890 178.441 176.600 -0.082 0.000 1.050 47 K CA 1.010 57.252 56.287 -0.075 0.000 0.966 47 K CB 0.097 32.561 32.500 -0.060 0.000 0.759 47 K HN 0.104 nan 8.250 nan 0.000 0.454 48 Q N 0.771 120.525 119.800 -0.078 0.000 2.230 48 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 48 Q C -0.014 175.940 176.000 -0.077 0.000 0.963 48 Q CA 0.757 56.518 55.803 -0.069 0.000 0.866 48 Q CB -0.295 28.412 28.738 -0.052 0.000 0.931 48 Q HN 0.286 nan 8.270 nan 0.000 0.452 49 D N 2.054 122.402 120.400 -0.088 0.000 2.498 49 D HA 0.015 4.655 4.640 0.000 0.000 0.229 49 D C -0.839 175.394 176.300 -0.113 0.000 1.188 49 D CA 0.084 54.033 54.000 -0.086 0.000 1.028 49 D CB -0.468 40.280 40.800 -0.087 0.000 1.087 49 D HN -0.072 nan 8.370 nan 0.000 0.510 50 N N 2.453 121.064 118.700 -0.148 0.000 2.491 50 N HA 0.169 4.909 4.740 0.000 0.000 0.274 50 N C -0.119 175.156 175.510 -0.391 0.000 1.023 50 N CA -0.508 52.393 53.050 -0.249 0.000 0.902 50 N CB 0.806 39.124 38.487 -0.282 0.000 1.267 50 N HN 0.069 nan 8.380 nan 0.000 0.503 51 R N 2.044 122.340 120.500 -0.341 0.000 2.480 51 R HA 0.250 4.590 4.340 0.000 0.000 0.277 51 R C -0.215 175.745 176.300 -0.567 0.000 1.008 51 R CA -0.218 55.664 56.100 -0.362 0.000 1.090 51 R CB -0.322 29.977 30.300 -0.003 0.000 1.234 51 R HN 0.244 nan 8.270 nan 0.000 0.549 52 V N 2.232 121.707 119.914 -0.733 0.000 2.406 52 V HA 0.307 4.427 4.120 0.000 0.000 0.272 52 V C -0.430 175.164 176.094 -0.833 0.000 1.043 52 V CA -0.161 61.810 62.300 -0.548 0.000 0.915 52 V CB 0.588 32.148 31.823 -0.438 0.000 0.988 52 V HN 0.023 nan 8.190 nan 0.000 0.466 53 F N 4.087 124.017 119.950 -0.032 0.000 2.539 53 F HA 0.379 4.906 4.527 0.000 0.000 0.328 53 F C 0.828 176.728 175.800 0.166 0.000 1.148 53 F CA -1.058 56.997 58.000 0.092 0.000 0.940 53 F CB 1.492 40.512 39.000 0.034 0.000 1.194 53 F HN 0.571 nan 8.300 nan 0.000 0.438 54 N N -0.535 118.440 118.700 0.458 0.000 2.467 54 N HA -0.007 4.733 4.740 0.000 0.000 0.184 54 N C -0.183 175.381 175.510 0.091 0.000 1.106 54 N CA 0.236 53.395 53.050 0.183 0.000 0.892 54 N CB -0.001 38.501 38.487 0.026 0.000 0.969 54 N HN 0.353 nan 8.380 nan 0.000 0.454 55 T N 1.075 115.698 114.554 0.115 0.000 3.068 55 T HA 0.478 4.828 4.350 0.000 0.000 0.364 55 T C -0.563 174.171 174.700 0.056 0.000 1.161 55 T CA -0.751 61.380 62.100 0.052 0.000 1.155 55 T CB 0.913 69.784 68.868 0.006 0.000 1.060 55 T HN 0.156 nan 8.240 nan 0.000 0.513 56 V N 0.633 120.576 119.914 0.049 0.000 3.001 56 V HA 0.907 5.027 4.120 0.000 0.000 0.314 56 V C 0.314 176.419 176.094 0.018 0.000 1.099 56 V CA -1.334 60.982 62.300 0.026 0.000 0.989 56 V CB 1.525 33.376 31.823 0.045 0.000 1.040 56 V HN 0.580 nan 8.190 nan 0.000 0.434 57 V N 0.960 120.878 119.914 0.008 0.000 2.924 57 V HA 0.409 4.529 4.120 0.000 0.000 0.305 57 V C 1.586 177.694 176.094 0.023 0.000 1.073 57 V CA 0.722 63.031 62.300 0.015 0.000 1.098 57 V CB 0.790 32.623 31.823 0.015 0.000 1.000 57 V HN 1.480 nan 8.190 nan 0.000 0.484 58 S N 1.628 117.343 115.700 0.025 0.000 2.453 58 S HA -0.010 4.461 4.470 0.000 0.000 0.231 58 S C 0.841 175.460 174.600 0.032 0.000 1.005 58 S CA 0.642 58.859 58.200 0.028 0.000 0.949 58 S CB -0.617 62.597 63.200 0.024 0.000 0.774 58 S HN 0.948 nan 8.310 nan 0.000 0.510 59 T N 3.121 117.696 114.554 0.035 0.000 2.829 59 T HA 0.437 4.788 4.350 0.000 0.000 0.282 59 T C -0.843 173.885 174.700 0.047 0.000 0.990 59 T CA -0.694 61.431 62.100 0.043 0.000 1.028 59 T CB 1.235 70.131 68.868 0.047 0.000 0.951 59 T HN 0.148 nan 8.240 nan 0.000 0.460 60 D N 1.686 122.118 120.400 0.052 0.000 2.339 60 D HA 0.208 4.848 4.640 0.000 0.000 0.245 60 D C 0.019 176.358 176.300 0.065 0.000 1.115 60 D CA -0.233 53.800 54.000 0.054 0.000 0.917 60 D CB 0.831 41.664 40.800 0.055 0.000 1.192 60 D HN 0.346 nan 8.370 nan 0.000 0.428 61 S N 0.718 116.454 115.700 0.060 0.000 3.483 61 S HA 0.270 4.740 4.470 0.000 0.000 0.274 61 S C 0.122 174.766 174.600 0.073 0.000 1.289 61 S CA -0.676 57.564 58.200 0.067 0.000 0.938 61 S CB -0.433 62.800 63.200 0.055 0.000 1.453 61 S HN 0.430 nan 8.310 nan 0.000 0.494 62 T N 1.407 116.013 114.554 0.086 0.000 2.809 62 T HA 0.605 4.955 4.350 0.000 0.000 0.284 62 T C -2.953 171.804 174.700 0.095 0.000 0.992 62 T CA -2.346 59.806 62.100 0.086 0.000 0.957 62 T CB 2.064 70.985 68.868 0.088 0.000 0.942 62 T HN 0.153 nan 8.240 nan 0.000 0.439 63 P HA 0.399 nan 4.420 nan 0.000 0.280 63 P C -0.223 177.119 177.300 0.069 0.000 1.272 63 P CA -0.641 62.499 63.100 0.068 0.000 0.819 63 P CB 1.022 32.759 31.700 0.061 0.000 1.122 64 V N 1.160 121.117 119.914 0.072 0.000 2.673 64 V HA 0.087 4.207 4.120 0.000 0.000 0.303 64 V C 1.354 177.503 176.094 0.092 0.000 1.046 64 V CA 0.575 62.923 62.300 0.079 0.000 1.126 64 V CB 0.019 31.891 31.823 0.081 0.000 0.934 64 V HN 0.789 nan 8.190 nan 0.000 0.487 65 T N 1.766 116.390 114.554 0.118 0.000 2.902 65 T HA 0.438 4.788 4.350 0.000 0.000 0.280 65 T C -0.272 174.497 174.700 0.115 0.000 0.992 65 T CA -0.837 61.370 62.100 0.179 0.000 1.015 65 T CB 1.434 70.513 68.868 0.352 0.000 1.044 65 T HN 0.573 nan 8.240 nan 0.000 0.520 66 N N 0.624 119.376 118.700 0.086 0.000 2.533 66 N HA 0.141 4.882 4.740 0.000 0.000 0.289 66 N C 0.641 175.972 175.510 -0.299 0.000 1.103 66 N CA -0.637 52.377 53.050 -0.060 0.000 0.877 66 N CB 2.072 40.570 38.487 0.018 0.000 1.419 66 N HN 0.912 nan 8.380 nan 0.000 0.517 67 Q N 2.140 121.539 119.800 -0.668 0.000 2.369 67 Q HA 0.019 4.359 4.340 0.000 0.000 0.206 67 Q C -0.016 175.796 176.000 -0.313 0.000 0.963 67 Q CA 0.511 55.802 55.803 -0.854 0.000 0.894 67 Q CB 0.117 28.329 28.738 -0.876 0.000 0.965 67 Q HN 0.408 nan 8.270 nan 0.000 0.475 68 K N -0.075 120.212 120.400 -0.189 0.000 1.888 68 K HA -0.174 4.146 4.320 0.000 0.000 0.330 68 K C -0.221 176.290 176.600 -0.149 0.000 1.719 68 K CA 1.429 57.632 56.287 -0.140 0.000 0.669 68 K CB -1.779 30.649 32.500 -0.119 0.000 0.941 68 K HN 0.273 nan 8.250 nan 0.000 0.795 69 S N 1.832 117.450 115.700 -0.137 0.000 4.183 69 S HA 0.258 4.728 4.470 0.000 0.000 0.195 69 S C 0.006 174.552 174.600 -0.090 0.000 1.421 69 S CA 0.195 58.325 58.200 -0.117 0.000 0.920 69 S CB -0.480 62.656 63.200 -0.106 0.000 1.525 69 S HN 0.504 nan 8.310 nan 0.000 0.447 70 S N -0.030 115.619 115.700 -0.085 0.000 2.596 70 S HA 0.697 5.167 4.470 0.000 0.000 0.270 70 S C 0.002 174.603 174.600 0.002 0.000 1.155 70 S CA -0.854 57.314 58.200 -0.054 0.000 0.827 70 S CB 1.361 64.450 63.200 -0.185 0.000 1.130 70 S HN 0.333 nan 8.310 nan 0.000 0.467 71 G N 0.227 109.083 108.800 0.093 0.000 4.084 71 G HA2 0.306 4.266 3.960 0.000 0.000 0.293 71 G HA3 0.306 4.266 3.960 0.000 0.000 0.293 71 G C 0.296 175.393 174.900 0.328 0.000 1.303 71 G CA -0.725 44.488 45.100 0.189 0.000 1.289 71 G HN 0.670 nan 8.290 nan 0.000 0.609 72 R N 0.375 120.997 120.500 0.203 0.000 2.426 72 R HA 0.244 4.584 4.340 0.000 0.000 0.263 72 R C 2.223 178.697 176.300 0.289 0.000 0.961 72 R CA 0.309 56.557 56.100 0.247 0.000 1.086 72 R CB 0.504 30.860 30.300 0.093 0.000 1.186 72 R HN 0.325 nan 8.270 nan 0.000 0.537 73 A N 2.069 125.071 122.820 0.303 0.000 1.940 73 A HA -0.176 4.144 4.320 0.000 0.000 0.219 73 A C 1.805 179.497 177.584 0.181 0.000 1.176 73 A CA 1.251 53.381 52.037 0.155 0.000 0.631 73 A CB -0.700 18.315 19.000 0.024 0.000 0.814 73 A HN 0.678 nan 8.150 nan 0.000 0.446 74 W N 0.333 121.700 121.300 0.112 0.000 2.338 74 W HA -0.155 4.505 4.660 0.000 0.000 0.304 74 W C 1.477 178.156 176.519 0.266 0.000 1.212 74 W CA 1.200 58.696 57.345 0.251 0.000 1.264 74 W CB -1.583 28.061 29.460 0.307 0.000 1.142 74 W HN 0.282 nan 8.180 nan 0.000 0.512 75 L N -0.637 120.292 121.223 -0.490 0.000 2.056 75 L HA -0.153 4.187 4.340 0.000 0.000 0.207 75 L C 2.770 179.510 176.870 -0.217 0.000 1.078 75 L CA 1.423 55.960 54.840 -0.505 0.000 0.749 75 L CB -1.072 40.617 42.059 -0.616 0.000 0.901 75 L HN -0.223 nan 8.230 nan 0.000 0.433 76 F N 0.318 120.159 119.950 -0.182 0.000 2.113 76 F HA -0.171 4.356 4.527 0.000 0.000 0.297 76 F C 2.657 178.400 175.800 -0.096 0.000 1.103 76 F CA 1.316 59.245 58.000 -0.119 0.000 1.248 76 F CB -0.854 38.086 39.000 -0.100 0.000 0.999 76 F HN -0.015 nan 8.300 nan 0.000 0.475 77 A N -0.044 122.827 122.820 0.085 0.000 1.902 77 A HA -0.100 4.220 4.320 0.000 0.000 0.217 77 A C 2.409 180.098 177.584 0.174 0.000 1.181 77 A CA 1.896 53.949 52.037 0.026 0.000 0.623 77 A CB -1.369 17.471 19.000 -0.267 0.000 0.818 77 A HN 0.317 nan 8.150 nan 0.000 0.443 78 A N -0.313 122.607 122.820 0.167 0.000 1.902 78 A HA -0.116 4.204 4.320 0.000 0.000 0.217 78 A C 2.425 179.880 177.584 -0.216 0.000 1.181 78 A CA 2.590 54.509 52.037 -0.196 0.000 0.623 78 A CB -1.356 16.873 19.000 -1.285 0.000 0.818 78 A HN 0.784 nan 8.150 nan 0.000 0.443 79 T N -2.654 111.796 114.554 -0.172 0.000 2.985 79 T HA -0.057 4.293 4.350 0.000 0.000 0.266 79 T C 1.546 176.248 174.700 0.003 0.000 1.076 79 T CA 1.147 63.218 62.100 -0.048 0.000 1.135 79 T CB -0.397 68.407 68.868 -0.106 0.000 0.890 79 T HN 0.345 nan 8.240 nan 0.000 0.480 80 N N 1.206 119.911 118.700 0.009 0.000 2.244 80 N HA -0.062 4.678 4.740 0.000 0.000 0.183 80 N C 1.980 177.535 175.510 0.075 0.000 1.016 80 N CA 0.822 53.899 53.050 0.045 0.000 0.866 80 N CB -0.412 38.105 38.487 0.050 0.000 0.980 80 N HN 0.464 nan 8.380 nan 0.000 0.430 81 Q N 0.959 120.813 119.800 0.090 0.000 2.046 81 Q HA -0.035 4.305 4.340 0.000 0.000 0.200 81 Q C 1.998 178.062 176.000 0.106 0.000 0.975 81 Q CA 0.975 56.840 55.803 0.104 0.000 0.836 81 Q CB -0.157 28.661 28.738 0.135 0.000 0.896 81 Q HN 0.376 nan 8.270 nan 0.000 0.428 82 L N 0.810 122.105 121.223 0.120 0.000 2.109 82 L HA -0.114 4.226 4.340 0.000 0.000 0.207 82 L C 2.706 179.672 176.870 0.161 0.000 1.086 82 L CA 1.318 56.242 54.840 0.141 0.000 0.760 82 L CB -0.492 41.676 42.059 0.182 0.000 0.910 82 L HN 0.230 nan 8.230 nan 0.000 0.437 83 R N 0.800 121.412 120.500 0.187 0.000 2.193 83 R HA -0.142 4.198 4.340 0.000 0.000 0.229 83 R C 1.976 178.416 176.300 0.233 0.000 1.110 83 R CA 1.185 57.466 56.100 0.302 0.000 0.988 83 R CB -0.711 29.753 30.300 0.273 0.000 0.871 83 R HN 0.324 nan 8.270 nan 0.000 0.458 84 L N 1.089 122.399 121.223 0.145 0.000 2.131 84 L HA -0.146 4.194 4.340 0.000 0.000 0.210 84 L C 1.744 178.655 176.870 0.069 0.000 1.092 84 L CA 1.087 55.988 54.840 0.102 0.000 0.759 84 L CB -0.680 41.425 42.059 0.077 0.000 0.903 84 L HN 0.298 nan 8.230 nan 0.000 0.435 85 N N -0.088 118.649 118.700 0.062 0.000 2.084 85 N HA -0.133 4.607 4.740 0.000 0.000 0.190 85 N C 1.909 177.410 175.510 -0.016 0.000 1.030 85 N CA 1.342 54.405 53.050 0.022 0.000 0.849 85 N CB -0.467 38.032 38.487 0.020 0.000 1.012 85 N HN 0.143 nan 8.380 nan 0.000 0.423 86 V N 1.766 121.658 119.914 -0.037 0.000 2.270 86 V HA -0.143 3.977 4.120 0.000 0.000 0.245 86 V C 2.514 178.488 176.094 -0.201 0.000 1.043 86 V CA 1.082 63.261 62.300 -0.202 0.000 1.014 86 V CB -0.713 30.806 31.823 -0.507 0.000 0.645 86 V HN 0.170 nan 8.190 nan 0.000 0.447 87 L N 0.145 121.322 121.223 -0.076 0.000 2.013 87 L HA -0.251 4.089 4.340 0.000 0.000 0.212 87 L C 2.772 179.639 176.870 -0.004 0.000 1.073 87 L CA 2.109 56.951 54.840 0.003 0.000 0.753 87 L CB -0.586 41.535 42.059 0.104 0.000 0.890 87 L HN 0.412 nan 8.230 nan 0.000 0.432 88 S N -0.815 114.886 115.700 0.002 0.000 2.335 88 S HA -0.171 4.299 4.470 0.000 0.000 0.216 88 S C 1.934 176.527 174.600 -0.011 0.000 1.032 88 S CA 1.185 59.388 58.200 0.005 0.000 1.000 88 S CB -0.139 63.068 63.200 0.011 0.000 0.928 88 S HN 0.355 nan 8.310 nan 0.000 0.434 89 E N 1.263 121.448 120.200 -0.024 0.000 2.070 89 E HA -0.127 4.223 4.350 0.000 0.000 0.197 89 E C 2.004 178.590 176.600 -0.023 0.000 1.004 89 E CA 1.164 57.551 56.400 -0.021 0.000 0.805 89 E CB -0.560 29.128 29.700 -0.021 0.000 0.744 89 E HN 0.551 nan 8.360 nan 0.000 0.451 90 L N 0.486 121.674 121.223 -0.058 0.000 2.591 90 L HA 0.077 4.417 4.340 0.000 0.000 0.228 90 L C 0.341 177.185 176.870 -0.044 0.000 1.133 90 L CA -0.166 54.627 54.840 -0.078 0.000 0.880 90 L CB -0.503 41.433 42.059 -0.205 0.000 1.033 90 L HN 0.105 nan 8.230 nan 0.000 0.450 91 N N 1.364 120.053 118.700 -0.018 0.000 2.708 91 N HA -0.191 4.549 4.740 0.000 0.000 0.255 91 N C -0.847 174.691 175.510 0.047 0.000 1.046 91 N CA 0.498 53.559 53.050 0.018 0.000 0.715 91 N CB -1.224 37.277 38.487 0.023 0.000 0.895 91 N HN 0.282 nan 8.380 nan 0.000 0.545 92 L N 0.194 121.443 121.223 0.044 0.000 2.334 92 L HA 0.349 4.689 4.340 0.000 0.000 0.275 92 L C 1.711 178.647 176.870 0.109 0.000 1.036 92 L CA -0.795 54.100 54.840 0.092 0.000 0.807 92 L CB 1.428 43.539 42.059 0.088 0.000 1.231 92 L HN 0.179 nan 8.230 nan 0.000 0.438 93 K N 1.286 121.760 120.400 0.123 0.000 2.031 93 K HA 0.070 4.390 4.320 0.000 0.000 0.205 93 K C -0.009 176.668 176.600 0.128 0.000 1.049 93 K CA 1.120 57.472 56.287 0.110 0.000 0.939 93 K CB 0.413 32.973 32.500 0.100 0.000 0.717 93 K HN 0.636 nan 8.250 nan 0.000 0.438 94 E N -0.927 119.372 120.200 0.165 0.000 2.314 94 E HA 0.356 4.706 4.350 0.000 0.000 0.272 94 E C -1.804 174.969 176.600 0.287 0.000 0.884 94 E CA -0.795 55.713 56.400 0.179 0.000 0.753 94 E CB 2.128 31.907 29.700 0.133 0.000 1.213 94 E HN 0.060 nan 8.360 nan 0.000 0.432 95 F N 1.107 121.103 119.950 0.078 0.000 2.672 95 F HA 0.349 4.876 4.527 0.000 0.000 0.311 95 F C -1.776 174.042 175.800 0.031 0.000 1.113 95 F CA -0.263 57.782 58.000 0.074 0.000 0.996 95 F CB 1.674 40.729 39.000 0.092 0.000 1.286 95 F HN 0.396 nan 8.300 nan 0.000 0.441 96 E N 4.818 124.339 120.200 -1.130 0.000 2.331 96 E HA 0.504 4.854 4.350 0.000 0.000 0.275 96 E C -1.518 174.317 176.600 -1.276 0.000 0.895 96 E CA -0.898 54.967 56.400 -0.892 0.000 0.753 96 E CB 2.864 32.299 29.700 -0.441 0.000 1.216 96 E HN 0.566 nan 8.360 nan 0.000 0.434 97 L N 1.218 122.003 121.223 -0.730 0.000 2.418 97 L HA 0.264 4.604 4.340 0.000 0.000 0.265 97 L C 0.561 177.202 176.870 -0.382 0.000 1.143 97 L CA -0.330 54.248 54.840 -0.436 0.000 0.809 97 L CB 1.317 43.320 42.059 -0.093 0.000 1.124 97 L HN 0.418 nan 8.230 nan 0.000 0.456 98 S N 0.871 116.380 115.700 -0.317 0.000 2.466 98 S HA 0.031 4.501 4.470 0.000 0.000 0.286 98 S C 0.732 175.263 174.600 -0.114 0.000 1.221 98 S CA -0.474 57.609 58.200 -0.196 0.000 1.091 98 S CB 0.504 63.642 63.200 -0.103 0.000 0.956 98 S HN 0.597 nan 8.310 nan 0.000 0.501 99 Q N 4.367 124.017 119.800 -0.251 0.000 2.187 99 Q HA 0.149 4.489 4.340 0.000 0.000 0.199 99 Q C 2.390 178.375 176.000 -0.025 0.000 0.957 99 Q CA 1.468 57.072 55.803 -0.332 0.000 0.857 99 Q CB -0.341 27.821 28.738 -0.960 0.000 0.929 99 Q HN 0.848 nan 8.270 nan 0.000 0.453 100 A N -0.143 122.722 122.820 0.075 0.000 1.972 100 A HA -0.215 4.105 4.320 0.000 0.000 0.219 100 A C 1.881 179.773 177.584 0.513 0.000 1.169 100 A CA 1.237 53.446 52.037 0.287 0.000 0.635 100 A CB -0.798 18.259 19.000 0.095 0.000 0.810 100 A HN 0.491 nan 8.150 nan 0.000 0.446 101 Y N 0.617 121.100 120.300 0.305 0.000 2.097 101 Y HA -0.203 4.347 4.550 0.000 0.000 0.282 101 Y C 1.958 177.900 175.900 0.070 0.000 1.152 101 Y CA 2.098 60.240 58.100 0.071 0.000 1.136 101 Y CB -0.325 38.108 38.460 -0.045 0.000 0.975 101 Y HN 0.224 nan 8.280 nan 0.000 0.498 102 L N -1.447 119.909 121.223 0.222 0.000 2.093 102 L HA -0.187 4.153 4.340 0.000 0.000 0.208 102 L C 2.301 179.265 176.870 0.157 0.000 1.085 102 L CA 1.162 56.079 54.840 0.129 0.000 0.755 102 L CB -0.757 41.369 42.059 0.111 0.000 0.904 102 L HN 0.252 nan 8.230 nan 0.000 0.435 103 F N 0.496 120.478 119.950 0.055 0.000 2.134 103 F HA -0.286 4.241 4.527 0.000 0.000 0.299 103 F C 2.330 178.206 175.800 0.126 0.000 1.097 103 F CA 1.240 59.307 58.000 0.112 0.000 1.264 103 F CB -0.548 38.557 39.000 0.174 0.000 1.001 103 F HN -0.027 nan 8.300 nan 0.000 0.479 104 F N -0.332 119.584 119.950 -0.057 0.000 2.069 104 F HA -0.278 4.249 4.527 0.000 0.000 0.298 104 F C 2.117 177.733 175.800 -0.307 0.000 1.113 104 F CA 1.936 59.799 58.000 -0.229 0.000 1.214 104 F CB -0.919 37.901 39.000 -0.300 0.000 0.978 104 F HN -0.020 nan 8.300 nan 0.000 0.474 105 Y N 0.302 120.522 120.300 -0.134 0.000 2.242 105 Y HA -0.159 4.391 4.550 0.000 0.000 0.291 105 Y C 2.302 178.080 175.900 -0.203 0.000 1.137 105 Y CA 1.449 59.341 58.100 -0.346 0.000 1.181 105 Y CB -1.290 36.617 38.460 -0.920 0.000 0.989 105 Y HN 0.223 nan 8.280 nan 0.000 0.527 106 D N 0.140 120.566 120.400 0.044 0.000 2.104 106 D HA -0.199 4.441 4.640 0.000 0.000 0.194 106 D C 2.188 178.469 176.300 -0.032 0.000 0.994 106 D CA 1.580 55.646 54.000 0.110 0.000 0.830 106 D CB -0.058 40.917 40.800 0.293 0.000 0.959 106 D HN 0.191 nan 8.370 nan 0.000 0.452 107 K N -0.667 119.584 120.400 -0.248 0.000 2.057 107 K HA -0.123 4.197 4.320 0.000 0.000 0.206 107 K C 2.139 178.539 176.600 -0.334 0.000 1.050 107 K CA 0.856 56.898 56.287 -0.409 0.000 0.935 107 K CB -0.234 31.773 32.500 -0.822 0.000 0.715 107 K HN 0.177 nan 8.250 nan 0.000 0.439 108 L N 1.703 122.729 121.223 -0.329 0.000 2.017 108 L HA -0.150 4.190 4.340 0.000 0.000 0.208 108 L C 1.956 178.820 176.870 -0.010 0.000 1.073 108 L CA 1.839 56.573 54.840 -0.178 0.000 0.745 108 L CB -0.383 41.598 42.059 -0.130 0.000 0.894 108 L HN 0.171 nan 8.230 nan 0.000 0.432 109 E N 0.111 120.334 120.200 0.038 0.000 2.077 109 E HA -0.237 4.113 4.350 0.000 0.000 0.193 109 E C 2.195 178.861 176.600 0.111 0.000 0.989 109 E CA 1.345 57.809 56.400 0.107 0.000 0.800 109 E CB -0.173 29.606 29.700 0.133 0.000 0.746 109 E HN 0.585 nan 8.360 nan 0.000 0.452 110 K N 0.614 121.043 120.400 0.048 0.000 2.057 110 K HA -0.077 4.243 4.320 0.000 0.000 0.207 110 K C 2.206 178.885 176.600 0.133 0.000 1.049 110 K CA 1.123 57.456 56.287 0.077 0.000 0.931 110 K CB -0.149 32.344 32.500 -0.011 0.000 0.714 110 K HN 0.034 nan 8.250 nan 0.000 0.440 111 A N 1.731 124.569 122.820 0.030 0.000 1.908 111 A HA -0.255 4.065 4.320 0.000 0.000 0.218 111 A C 1.938 179.643 177.584 0.201 0.000 1.181 111 A CA 2.091 54.160 52.037 0.053 0.000 0.627 111 A CB -0.728 18.247 19.000 -0.042 0.000 0.818 111 A HN 0.346 nan 8.150 nan 0.000 0.445 112 N N -1.688 117.116 118.700 0.173 0.000 2.142 112 N HA -0.203 4.537 4.740 0.000 0.000 0.186 112 N C 1.606 177.234 175.510 0.197 0.000 1.023 112 N CA 1.810 54.966 53.050 0.176 0.000 0.852 112 N CB -0.469 38.108 38.487 0.149 0.000 0.998 112 N HN 0.496 nan 8.380 nan 0.000 0.424 113 Y N -0.080 120.278 120.300 0.098 0.000 2.207 113 Y HA -0.198 4.352 4.550 0.000 0.000 0.287 113 Y C 2.019 177.985 175.900 0.110 0.000 1.156 113 Y CA 1.737 59.886 58.100 0.082 0.000 1.182 113 Y CB -0.688 37.817 38.460 0.076 0.000 0.979 113 Y HN 0.212 nan 8.280 nan 0.000 0.521 114 F N -0.010 119.998 119.950 0.096 0.000 2.134 114 F HA -0.249 4.278 4.527 0.000 0.000 0.299 114 F C 1.845 177.633 175.800 -0.020 0.000 1.097 114 F CA 1.752 59.767 58.000 0.026 0.000 1.264 114 F CB -0.621 38.408 39.000 0.047 0.000 1.001 114 F HN 0.012 nan 8.300 nan 0.000 0.479 115 L N 0.133 121.352 121.223 -0.006 0.000 2.012 115 L HA -0.248 4.092 4.340 0.000 0.000 0.210 115 L C 2.207 178.946 176.870 -0.218 0.000 1.073 115 L CA 1.979 56.742 54.840 -0.128 0.000 0.748 115 L CB -0.992 41.090 42.059 0.039 0.000 0.891 115 L HN 0.183 nan 8.230 nan 0.000 0.431 116 D N -0.862 119.426 120.400 -0.186 0.000 2.117 116 D HA -0.193 4.447 4.640 0.000 0.000 0.197 116 D C 2.328 178.457 176.300 -0.285 0.000 0.987 116 D CA 0.930 54.800 54.000 -0.217 0.000 0.829 116 D CB 0.162 40.828 40.800 -0.224 0.000 0.961 116 D HN 0.176 nan 8.370 nan 0.000 0.460 117 Q N -0.193 119.383 119.800 -0.373 0.000 2.124 117 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 117 Q C 2.217 178.040 176.000 -0.295 0.000 0.977 117 Q CA 0.614 56.219 55.803 -0.331 0.000 0.850 117 Q CB -0.038 28.524 28.738 -0.293 0.000 0.901 117 Q HN 0.457 nan 8.270 nan 0.000 0.429 118 I N 0.033 120.350 120.570 -0.421 0.000 2.286 118 I HA -0.179 3.991 4.170 0.000 0.000 0.245 118 I C 2.413 178.400 176.117 -0.216 0.000 1.104 118 I CA 0.755 61.832 61.300 -0.371 0.000 1.397 118 I CB -1.068 36.606 38.000 -0.544 0.000 1.072 118 I HN -0.033 nan 8.210 nan 0.000 0.417 119 V N 1.425 121.220 119.914 -0.199 0.000 2.295 119 V HA -0.250 3.870 4.120 0.000 0.000 0.246 119 V C 2.689 178.716 176.094 -0.112 0.000 1.049 119 V CA 2.147 64.367 62.300 -0.132 0.000 1.024 119 V CB -0.908 30.845 31.823 -0.117 0.000 0.648 119 V HN 0.566 nan 8.190 nan 0.000 0.447 120 S N 0.679 116.302 115.700 -0.128 0.000 2.447 120 S HA -0.109 4.361 4.470 0.000 0.000 0.233 120 S C 1.697 176.248 174.600 -0.082 0.000 1.006 120 S CA 1.194 59.332 58.200 -0.102 0.000 0.957 120 S CB -0.376 62.756 63.200 -0.114 0.000 0.773 120 S HN 0.715 nan 8.310 nan 0.000 0.507 121 S N 0.090 115.738 115.700 -0.088 0.000 2.575 121 S HA 0.645 5.115 4.470 0.000 0.000 0.237 121 S C 1.435 176.007 174.600 -0.047 0.000 0.975 121 S CA -0.006 58.160 58.200 -0.056 0.000 0.960 121 S CB 0.248 63.421 63.200 -0.044 0.000 0.822 121 S HN 0.618 nan 8.310 nan 0.000 0.472 122 A N 2.920 125.706 122.820 -0.056 0.000 2.125 122 A HA -0.116 4.204 4.320 0.000 0.000 0.219 122 A C 1.978 179.546 177.584 -0.027 0.000 1.156 122 A CA 1.424 53.435 52.037 -0.044 0.000 0.671 122 A CB -0.556 18.415 19.000 -0.049 0.000 0.794 122 A HN 0.785 nan 8.150 nan 0.000 0.459 123 D N -0.295 120.090 120.400 -0.025 0.000 2.277 123 D HA -0.098 4.542 4.640 0.000 0.000 0.208 123 D C 0.676 176.971 176.300 -0.008 0.000 0.962 123 D CA 0.383 54.374 54.000 -0.016 0.000 0.865 123 D CB -0.308 40.482 40.800 -0.017 0.000 0.939 123 D HN 0.587 nan 8.370 nan 0.000 0.510 124 Q N 0.743 120.540 119.800 -0.005 0.000 2.260 124 Q HA 0.199 4.539 4.340 0.000 0.000 0.238 124 Q C -0.534 175.471 176.000 0.008 0.000 0.948 124 Q CA -0.788 55.018 55.803 0.006 0.000 0.895 124 Q CB 1.040 29.787 28.738 0.016 0.000 1.218 124 Q HN 0.031 nan 8.270 nan 0.000 0.470 125 D N 0.999 121.407 120.400 0.013 0.000 2.400 125 D HA -0.051 4.589 4.640 0.000 0.000 0.238 125 D C 0.847 177.158 176.300 0.019 0.000 1.157 125 D CA -0.041 53.967 54.000 0.013 0.000 0.889 125 D CB 0.733 41.541 40.800 0.013 0.000 1.199 125 D HN 0.429 nan 8.370 nan 0.000 0.436 126 I N 1.577 122.158 120.570 0.018 0.000 2.361 126 I HA -0.247 3.923 4.170 0.000 0.000 0.251 126 I C 1.269 177.403 176.117 0.028 0.000 1.133 126 I CA 1.579 62.893 61.300 0.024 0.000 1.413 126 I CB -0.404 37.609 38.000 0.021 0.000 1.073 126 I HN 0.412 nan 8.210 nan 0.000 0.424 127 D N -0.518 119.895 120.400 0.021 0.000 2.363 127 D HA -0.012 4.629 4.640 0.000 0.000 0.226 127 D C 1.117 177.429 176.300 0.021 0.000 1.020 127 D CA 0.555 54.565 54.000 0.018 0.000 0.892 127 D CB -0.587 40.219 40.800 0.010 0.000 0.900 127 D HN 0.431 nan 8.370 nan 0.000 0.531 128 S N -0.442 115.276 115.700 0.031 0.000 2.576 128 S HA 0.024 4.494 4.470 0.000 0.000 0.272 128 S C 1.218 175.850 174.600 0.054 0.000 1.352 128 S CA -0.818 57.406 58.200 0.040 0.000 1.021 128 S CB 1.755 64.986 63.200 0.051 0.000 0.887 128 S HN 0.232 nan 8.310 nan 0.000 0.542 129 R N -0.178 120.351 120.500 0.047 0.000 2.081 129 R HA -0.095 4.245 4.340 0.000 0.000 0.235 129 R C 2.152 178.558 176.300 0.177 0.000 1.131 129 R CA 1.470 57.579 56.100 0.014 0.000 0.960 129 R CB -0.520 29.732 30.300 -0.080 0.000 0.856 129 R HN 0.728 nan 8.270 nan 0.000 0.436 130 L N 0.307 121.688 121.223 0.262 0.000 2.005 130 L HA -0.114 4.226 4.340 0.000 0.000 0.207 130 L C 2.081 179.105 176.870 0.257 0.000 1.072 130 L CA 1.590 56.631 54.840 0.335 0.000 0.744 130 L CB -0.557 41.632 42.059 0.216 0.000 0.895 130 L HN -0.022 nan 8.230 nan 0.000 0.433 131 V N -0.138 119.867 119.914 0.153 0.000 2.332 131 V HA -0.286 3.834 4.120 0.000 0.000 0.248 131 V C 2.709 178.883 176.094 0.134 0.000 1.055 131 V CA 1.721 64.089 62.300 0.114 0.000 1.038 131 V CB -0.792 31.068 31.823 0.061 0.000 0.651 131 V HN 0.539 nan 8.190 nan 0.000 0.450 132 Q N -1.131 118.744 119.800 0.125 0.000 2.119 132 Q HA -0.200 4.140 4.340 0.000 0.000 0.201 132 Q C 2.100 178.175 176.000 0.125 0.000 0.972 132 Q CA 1.819 57.681 55.803 0.099 0.000 0.847 132 Q CB -0.452 28.322 28.738 0.059 0.000 0.903 132 Q HN 0.796 nan 8.270 nan 0.000 0.433 133 Y N 1.053 121.413 120.300 0.100 0.000 2.200 133 Y HA -0.151 4.399 4.550 0.000 0.000 0.290 133 Y C 2.056 178.057 175.900 0.167 0.000 1.137 133 Y CA 1.086 59.272 58.100 0.144 0.000 1.163 133 Y CB -0.234 38.395 38.460 0.281 0.000 0.988 133 Y HN 0.003 nan 8.280 nan 0.000 0.518 134 L N -0.504 120.853 121.223 0.224 0.000 2.083 134 L HA -0.249 4.091 4.340 0.000 0.000 0.209 134 L C 2.160 179.183 176.870 0.255 0.000 1.083 134 L CA 1.234 56.214 54.840 0.233 0.000 0.752 134 L CB -0.536 41.662 42.059 0.232 0.000 0.899 134 L HN 0.272 nan 8.230 nan 0.000 0.433 135 L N -0.968 120.370 121.223 0.192 0.000 2.478 135 L HA -0.030 4.310 4.340 0.000 0.000 0.223 135 L C 2.687 179.527 176.870 -0.051 0.000 1.140 135 L CA 0.372 55.290 54.840 0.129 0.000 0.842 135 L CB -0.567 41.565 42.059 0.123 0.000 0.953 135 L HN 0.188 nan 8.230 nan 0.000 0.452 136 A N 0.468 123.218 122.820 -0.115 0.000 1.855 136 A HA 0.153 4.473 4.320 0.000 0.000 0.215 136 A C 1.517 178.988 177.584 -0.187 0.000 1.191 136 A CA 1.523 53.463 52.037 -0.162 0.000 0.613 136 A CB -0.227 18.642 19.000 -0.217 0.000 0.829 136 A HN 0.324 nan 8.150 nan 0.000 0.442 137 A N -1.335 121.344 122.820 -0.234 0.000 3.453 137 A HA 0.532 4.852 4.320 0.000 0.000 0.262 137 A C -1.509 175.955 177.584 -0.201 0.000 1.026 137 A CA -0.309 51.608 52.037 -0.201 0.000 0.938 137 A CB 0.276 19.180 19.000 -0.159 0.000 1.246 137 A HN 0.229 nan 8.150 nan 0.000 0.546 138 P HA -0.149 nan 4.420 nan 0.000 0.219 138 P C 1.041 178.213 177.300 -0.213 0.000 1.146 138 P CA 2.126 65.063 63.100 -0.272 0.000 0.808 138 P CB -0.041 31.190 31.700 -0.781 0.000 0.779 139 T N -3.473 110.930 114.554 -0.251 0.000 3.174 139 T HA 0.141 4.491 4.350 0.000 0.000 0.269 139 T C 0.520 175.122 174.700 -0.164 0.000 1.017 139 T CA -0.665 61.291 62.100 -0.241 0.000 0.899 139 T CB -0.736 67.911 68.868 -0.369 0.000 1.077 139 T HN 0.284 nan 8.240 nan 0.000 0.552 140 E N 1.171 121.307 120.200 -0.106 0.000 2.467 140 E HA -0.033 4.317 4.350 0.000 0.000 0.264 140 E C -0.236 176.396 176.600 0.053 0.000 1.020 140 E CA -0.205 56.175 56.400 -0.032 0.000 0.945 140 E CB 0.572 30.251 29.700 -0.035 0.000 0.942 140 E HN 0.054 nan 8.360 nan 0.000 0.449 141 D N 2.622 123.118 120.400 0.160 0.000 2.144 141 D HA -0.011 4.630 4.640 0.000 0.000 0.200 141 D C 1.015 177.559 176.300 0.406 0.000 0.978 141 D CA 1.294 55.519 54.000 0.375 0.000 0.833 141 D CB -0.644 40.396 40.800 0.400 0.000 0.961 141 D HN 0.611 nan 8.370 nan 0.000 0.470 142 G N -0.696 108.188 108.800 0.139 0.000 2.630 142 G HA2 0.426 4.386 3.960 0.000 0.000 0.236 142 G HA3 0.426 4.386 3.960 0.000 0.000 0.236 142 G C 0.335 174.772 174.900 -0.771 0.000 1.248 142 G CA 0.372 45.376 45.100 -0.160 0.000 0.844 142 G HN 0.364 nan 8.290 nan 0.000 0.588 143 G N -0.609 107.250 108.800 -1.568 0.000 2.559 143 G HA2 0.515 4.475 3.960 0.000 0.000 0.291 143 G HA3 0.515 4.475 3.960 0.000 0.000 0.291 143 G C -1.346 173.034 174.900 -0.867 0.000 1.424 143 G CA -0.520 43.556 45.100 -1.706 0.000 0.786 143 G HN 0.621 nan 8.290 nan 0.000 0.485 144 Q N -1.154 118.400 119.800 -0.409 0.000 2.240 144 Q HA 0.368 4.708 4.340 0.000 0.000 0.260 144 Q C 0.404 176.572 176.000 0.280 0.000 1.018 144 Q CA -0.892 54.951 55.803 0.067 0.000 0.898 144 Q CB 1.860 30.632 28.738 0.057 0.000 1.301 144 Q HN 0.619 nan 8.270 nan 0.000 0.469 145 Y N 0.989 121.390 120.300 0.169 0.000 2.224 145 Y HA -0.272 4.278 4.550 0.000 0.000 0.289 145 Y C 2.269 178.274 175.900 0.174 0.000 1.146 145 Y CA 2.383 60.520 58.100 0.061 0.000 1.182 145 Y CB 0.173 38.483 38.460 -0.249 0.000 0.983 145 Y HN 0.698 nan 8.280 nan 0.000 0.524 146 S N -0.568 115.245 115.700 0.188 0.000 2.399 146 S HA -0.272 4.199 4.470 0.000 0.000 0.231 146 S C 1.883 176.520 174.600 0.062 0.000 1.022 146 S CA 1.634 59.891 58.200 0.095 0.000 0.983 146 S CB -0.659 62.561 63.200 0.033 0.000 0.803 146 S HN 0.540 nan 8.310 nan 0.000 0.480 147 M N 0.178 119.843 119.600 0.109 0.000 2.254 147 M HA 0.149 4.629 4.480 0.000 0.000 0.265 147 M C 1.949 178.440 176.300 0.318 0.000 1.066 147 M CA 1.261 56.654 55.300 0.156 0.000 1.123 147 M CB -0.442 32.201 32.600 0.071 0.000 1.388 147 M HN 0.429 nan 8.290 nan 0.000 0.425 148 F N 1.356 121.439 119.950 0.223 0.000 2.113 148 F HA -0.134 4.393 4.527 0.000 0.000 0.297 148 F C 1.722 177.452 175.800 -0.117 0.000 1.103 148 F CA 1.578 59.577 58.000 -0.003 0.000 1.248 148 F CB -0.293 38.518 39.000 -0.314 0.000 0.999 148 F HN -0.051 nan 8.300 nan 0.000 0.475 149 L N 0.309 121.323 121.223 -0.348 0.000 2.093 149 L HA -0.225 4.115 4.340 0.000 0.000 0.208 149 L C 2.242 178.979 176.870 -0.221 0.000 1.085 149 L CA 1.087 55.715 54.840 -0.354 0.000 0.755 149 L CB -0.987 41.003 42.059 -0.115 0.000 0.904 149 L HN 0.175 nan 8.230 nan 0.000 0.435 150 N N 0.441 119.075 118.700 -0.111 0.000 2.104 150 N HA -0.171 4.569 4.740 0.000 0.000 0.190 150 N C 1.931 177.401 175.510 -0.065 0.000 1.024 150 N CA 1.354 54.364 53.050 -0.067 0.000 0.853 150 N CB -0.359 38.115 38.487 -0.022 0.000 1.008 150 N HN 0.291 nan 8.380 nan 0.000 0.424 151 L N 0.030 121.227 121.223 -0.044 0.000 2.056 151 L HA -0.071 4.269 4.340 0.000 0.000 0.207 151 L C 2.177 179.053 176.870 0.010 0.000 1.078 151 L CA 0.607 55.489 54.840 0.069 0.000 0.749 151 L CB -0.373 41.742 42.059 0.093 0.000 0.901 151 L HN -0.033 nan 8.230 nan 0.000 0.433 152 V N -0.078 119.706 119.914 -0.216 0.000 2.427 152 V HA -0.266 3.854 4.120 0.000 0.000 0.248 152 V C 2.398 178.432 176.094 -0.101 0.000 1.051 152 V CA 1.660 63.850 62.300 -0.184 0.000 1.048 152 V CB -0.563 31.013 31.823 -0.411 0.000 0.666 152 V HN 0.413 nan 8.190 nan 0.000 0.456 153 K N 0.166 120.486 120.400 -0.134 0.000 2.097 153 K HA -0.200 4.120 4.320 0.000 0.000 0.206 153 K C 2.232 178.743 176.600 -0.149 0.000 1.049 153 K CA 1.534 57.753 56.287 -0.113 0.000 0.933 153 K CB -0.122 32.313 32.500 -0.107 0.000 0.717 153 K HN 0.383 nan 8.250 nan 0.000 0.442 154 K N -0.482 119.777 120.400 -0.236 0.000 2.166 154 K HA -0.028 4.292 4.320 0.000 0.000 0.201 154 K C 0.946 177.206 176.600 -0.566 0.000 1.052 154 K CA 0.867 56.865 56.287 -0.482 0.000 0.969 154 K CB 0.305 32.342 32.500 -0.771 0.000 0.761 154 K HN 0.083 nan 8.250 nan 0.000 0.459 155 Y N -0.453 119.776 120.300 -0.118 0.000 2.430 155 Y HA 0.312 4.862 4.550 0.000 0.000 0.248 155 Y C 1.008 177.016 175.900 0.180 0.000 1.108 155 Y CA 0.087 58.148 58.100 -0.065 0.000 1.264 155 Y CB 1.018 39.312 38.460 -0.276 0.000 1.172 155 Y HN 0.262 nan 8.280 nan 0.000 0.520 156 G N 1.209 110.156 108.800 0.244 0.000 2.598 156 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 156 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 156 G C -0.996 174.065 174.900 0.269 0.000 1.302 156 G CA -0.234 45.000 45.100 0.223 0.000 0.903 156 G HN 0.153 nan 8.290 nan 0.000 0.575 157 L N 0.020 121.346 121.223 0.172 0.000 2.466 157 L HA 0.818 5.158 4.340 0.000 0.000 0.258 157 L C 0.205 176.959 176.870 -0.193 0.000 0.973 157 L CA -1.024 53.840 54.840 0.040 0.000 0.826 157 L CB 2.237 44.425 42.059 0.214 0.000 1.372 157 L HN 1.014 nan 8.230 nan 0.000 0.409 158 I N -1.340 118.879 120.570 -0.585 0.000 2.969 158 I HA 0.693 4.864 4.170 0.000 0.000 0.307 158 I C -2.817 172.770 176.117 -0.884 0.000 1.149 158 I CA -2.682 58.034 61.300 -0.973 0.000 1.008 158 I CB 2.428 39.721 38.000 -1.178 0.000 1.232 158 I HN 0.219 nan 8.210 nan 0.000 0.435 159 P HA 0.096 nan 4.420 nan 0.000 0.268 159 P C -0.007 176.874 177.300 -0.699 0.000 1.205 159 P CA -0.238 62.272 63.100 -0.984 0.000 0.771 159 P CB 0.730 31.453 31.700 -1.630 0.000 0.858 160 K N 2.365 122.422 120.400 -0.572 0.000 2.280 160 K HA -0.190 4.130 4.320 0.000 0.000 0.202 160 K C 0.798 177.246 176.600 -0.253 0.000 1.047 160 K CA 1.346 57.417 56.287 -0.360 0.000 0.942 160 K CB -0.179 32.116 32.500 -0.342 0.000 0.739 160 K HN 0.351 nan 8.250 nan 0.000 0.457 161 D N 0.851 121.100 120.400 -0.253 0.000 2.221 161 D HA -0.155 4.485 4.640 0.000 0.000 0.204 161 D C 1.564 177.814 176.300 -0.083 0.000 0.982 161 D CA 0.966 54.925 54.000 -0.069 0.000 0.857 161 D CB 0.104 41.007 40.800 0.172 0.000 0.934 161 D HN 0.316 nan 8.370 nan 0.000 0.475 162 L N -1.849 119.246 121.223 -0.213 0.000 2.477 162 L HA 0.077 4.417 4.340 0.000 0.000 0.220 162 L C -0.073 176.791 176.870 -0.011 0.000 1.106 162 L CA 0.112 54.858 54.840 -0.157 0.000 0.851 162 L CB 0.260 42.100 42.059 -0.365 0.000 0.994 162 L HN -0.032 nan 8.230 nan 0.000 0.462 163 Y N 0.232 120.409 120.300 -0.205 0.000 2.252 163 Y HA 0.490 5.040 4.550 0.000 0.000 0.321 163 Y C -0.125 175.702 175.900 -0.121 0.000 1.208 163 Y CA -0.843 57.175 58.100 -0.136 0.000 1.258 163 Y CB 0.422 38.811 38.460 -0.117 0.000 1.235 163 Y HN -0.077 nan 8.280 nan 0.000 0.408 164 G N 1.860 110.506 108.800 -0.258 0.000 3.119 164 G HA2 0.232 4.192 3.960 0.000 0.000 0.206 164 G HA3 0.232 4.192 3.960 0.000 0.000 0.206 164 G C -0.688 174.076 174.900 -0.226 0.000 1.313 164 G CA -0.616 44.364 45.100 -0.200 0.000 1.010 164 G HN 0.377 nan 8.290 nan 0.000 0.578 165 D N 0.594 120.920 120.400 -0.123 0.000 2.676 165 D HA 0.163 4.803 4.640 0.000 0.000 0.239 165 D C 2.117 178.363 176.300 -0.089 0.000 1.213 165 D CA -0.038 53.911 54.000 -0.085 0.000 0.835 165 D CB 0.345 41.134 40.800 -0.018 0.000 1.009 165 D HN 0.154 nan 8.370 nan 0.000 0.479 166 L N 0.301 121.445 121.223 -0.131 0.000 2.017 166 L HA -0.038 4.302 4.340 0.000 0.000 0.208 166 L C -1.006 175.821 176.870 -0.072 0.000 1.073 166 L CA 0.826 55.607 54.840 -0.098 0.000 0.745 166 L CB -1.301 40.688 42.059 -0.117 0.000 0.894 166 L HN 0.066 nan 8.230 nan 0.000 0.432 167 P HA -0.107 nan 4.420 nan 0.000 0.268 167 P C 0.030 177.332 177.300 0.004 0.000 1.205 167 P CA 0.237 63.307 63.100 -0.050 0.000 0.771 167 P CB 0.308 31.951 31.700 -0.095 0.000 0.858 168 Y N 2.363 122.628 120.300 -0.058 0.000 2.151 168 Y HA -0.292 4.258 4.550 0.000 0.000 0.284 168 Y C 2.032 177.942 175.900 0.017 0.000 1.166 168 Y CA 2.334 60.422 58.100 -0.020 0.000 1.163 168 Y CB -0.631 37.819 38.460 -0.016 0.000 0.974 168 Y HN 0.263 nan 8.280 nan 0.000 0.511 169 S N -0.679 115.031 115.700 0.016 0.000 2.507 169 S HA -0.157 4.313 4.470 0.000 0.000 0.235 169 S C 1.906 176.595 174.600 0.149 0.000 0.988 169 S CA 1.308 59.523 58.200 0.026 0.000 0.944 169 S CB -0.735 62.407 63.200 -0.096 0.000 0.762 169 S HN 0.793 nan 8.310 nan 0.000 0.526 170 T N 0.059 114.662 114.554 0.081 0.000 2.942 170 T HA -0.064 4.286 4.350 0.000 0.000 0.265 170 T C 1.724 176.377 174.700 -0.078 0.000 1.062 170 T CA 1.484 63.645 62.100 0.102 0.000 1.139 170 T CB -0.612 68.289 68.868 0.054 0.000 0.883 170 T HN 0.500 nan 8.240 nan 0.000 0.468 171 T N -1.384 113.089 114.554 -0.135 0.000 3.054 171 T HA 0.691 5.041 4.350 0.000 0.000 0.255 171 T C 0.563 175.116 174.700 -0.245 0.000 1.035 171 T CA -0.049 61.946 62.100 -0.175 0.000 0.941 171 T CB 0.295 69.077 68.868 -0.143 0.000 1.026 171 T HN 0.568 nan 8.240 nan 0.000 0.533 172 A N 1.393 124.019 122.820 -0.323 0.000 3.277 172 A HA 0.587 4.908 4.320 0.000 0.000 0.281 172 A C 0.969 178.464 177.584 -0.148 0.000 1.179 172 A CA -0.129 51.709 52.037 -0.332 0.000 0.879 172 A CB 0.019 18.600 19.000 -0.699 0.000 1.374 172 A HN 0.331 nan 8.150 nan 0.000 0.590 173 S N 0.281 116.009 115.700 0.048 0.000 2.562 173 S HA -0.067 4.403 4.470 0.000 0.000 0.221 173 S C 1.745 176.469 174.600 0.207 0.000 0.975 173 S CA 0.684 59.041 58.200 0.263 0.000 0.918 173 S CB -0.263 63.194 63.200 0.428 0.000 0.772 173 S HN 0.687 nan 8.310 nan 0.000 0.531 174 R N 1.790 122.359 120.500 0.115 0.000 2.094 174 R HA -0.177 4.163 4.340 0.000 0.000 0.239 174 R C 2.243 178.591 176.300 0.081 0.000 1.137 174 R CA 1.899 58.046 56.100 0.078 0.000 0.943 174 R CB -0.362 29.968 30.300 0.050 0.000 0.850 174 R HN 0.367 nan 8.270 nan 0.000 0.433 175 K N 0.127 120.606 120.400 0.132 0.000 2.032 175 K HA -0.200 4.120 4.320 0.000 0.000 0.209 175 K C 1.722 178.359 176.600 0.062 0.000 1.048 175 K CA 1.789 58.143 56.287 0.112 0.000 0.927 175 K CB -0.829 31.779 32.500 0.180 0.000 0.712 175 K HN 0.305 nan 8.250 nan 0.000 0.441 176 W N 2.061 123.249 121.300 -0.188 0.000 2.335 176 W HA -0.176 4.484 4.660 0.000 0.000 0.311 176 W C 1.569 177.877 176.519 -0.351 0.000 1.213 176 W CA 1.810 58.859 57.345 -0.493 0.000 1.274 176 W CB -0.939 28.287 29.460 -0.390 0.000 1.148 176 W HN 0.193 nan 8.180 nan 0.000 0.498 177 N N -0.202 118.431 118.700 -0.112 0.000 2.104 177 N HA -0.195 4.545 4.740 0.000 0.000 0.190 177 N C 2.008 177.389 175.510 -0.215 0.000 1.024 177 N CA 1.904 54.801 53.050 -0.255 0.000 0.853 177 N CB -1.091 37.315 38.487 -0.137 0.000 1.008 177 N HN 0.191 nan 8.380 nan 0.000 0.424 178 S N 0.616 116.241 115.700 -0.125 0.000 2.356 178 S HA 0.024 4.494 4.470 0.000 0.000 0.223 178 S C 2.073 176.590 174.600 -0.138 0.000 1.032 178 S CA 0.668 58.800 58.200 -0.112 0.000 1.005 178 S CB -0.238 62.928 63.200 -0.056 0.000 0.867 178 S HN 0.215 nan 8.310 nan 0.000 0.449 179 L N 0.914 122.058 121.223 -0.131 0.000 2.012 179 L HA -0.122 4.218 4.340 0.000 0.000 0.210 179 L C 2.496 179.254 176.870 -0.186 0.000 1.073 179 L CA 1.262 56.027 54.840 -0.126 0.000 0.748 179 L CB -0.589 41.410 42.059 -0.101 0.000 0.891 179 L HN 0.345 nan 8.230 nan 0.000 0.431 180 L N -0.942 120.119 121.223 -0.271 0.000 2.046 180 L HA -0.195 4.145 4.340 0.000 0.000 0.208 180 L C 2.615 179.288 176.870 -0.329 0.000 1.077 180 L CA 1.501 56.150 54.840 -0.319 0.000 0.747 180 L CB -0.793 40.988 42.059 -0.463 0.000 0.896 180 L HN 0.261 nan 8.230 nan 0.000 0.432 181 T N -1.486 112.879 114.554 -0.316 0.000 2.821 181 T HA -0.163 4.187 4.350 0.000 0.000 0.267 181 T C 1.889 176.424 174.700 -0.276 0.000 1.046 181 T CA 1.763 63.669 62.100 -0.324 0.000 1.139 181 T CB -0.222 68.478 68.868 -0.280 0.000 0.871 181 T HN 0.327 nan 8.240 nan 0.000 0.454 182 T N 1.383 115.806 114.554 -0.218 0.000 2.788 182 T HA -0.071 4.279 4.350 0.000 0.000 0.268 182 T C 2.061 176.621 174.700 -0.233 0.000 1.044 182 T CA 1.193 63.186 62.100 -0.178 0.000 1.139 182 T CB -0.145 68.646 68.868 -0.128 0.000 0.867 182 T HN 0.191 nan 8.240 nan 0.000 0.454 183 K N 1.023 121.230 120.400 -0.321 0.000 2.057 183 K HA 0.156 4.476 4.320 0.000 0.000 0.206 183 K C 2.042 178.191 176.600 -0.752 0.000 1.050 183 K CA 0.954 56.916 56.287 -0.541 0.000 0.935 183 K CB -0.576 31.588 32.500 -0.561 0.000 0.715 183 K HN 0.272 nan 8.250 nan 0.000 0.439 184 L N 0.093 121.011 121.223 -0.510 0.000 2.131 184 L HA -0.164 4.176 4.340 0.000 0.000 0.210 184 L C 2.325 179.185 176.870 -0.017 0.000 1.092 184 L CA 1.288 55.966 54.840 -0.270 0.000 0.759 184 L CB -0.280 41.493 42.059 -0.477 0.000 0.903 184 L HN 0.170 nan 8.230 nan 0.000 0.435 185 R N -0.330 120.100 120.500 -0.116 0.000 2.115 185 R HA -0.169 4.171 4.340 0.000 0.000 0.230 185 R C 2.200 178.536 176.300 0.060 0.000 1.111 185 R CA 1.139 57.253 56.100 0.023 0.000 0.976 185 R CB -0.164 30.110 30.300 -0.043 0.000 0.870 185 R HN 0.419 nan 8.270 nan 0.000 0.445 186 E N 0.418 120.605 120.200 -0.022 0.000 2.047 186 E HA -0.174 4.176 4.350 0.000 0.000 0.191 186 E C 1.433 178.165 176.600 0.221 0.000 0.987 186 E CA 1.012 57.438 56.400 0.043 0.000 0.799 186 E CB 0.017 29.694 29.700 -0.038 0.000 0.752 186 E HN 0.141 nan 8.360 nan 0.000 0.449 187 F N 1.267 121.269 119.950 0.085 0.000 2.126 187 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 187 F C 2.568 178.424 175.800 0.094 0.000 1.096 187 F CA 0.926 58.983 58.000 0.095 0.000 1.255 187 F CB -1.446 37.631 39.000 0.128 0.000 0.997 187 F HN 0.139 nan 8.300 nan 0.000 0.479 188 A N -0.338 122.695 122.820 0.356 0.000 1.908 188 A HA -0.253 4.067 4.320 0.000 0.000 0.218 188 A C 2.282 179.929 177.584 0.106 0.000 1.181 188 A CA 1.901 54.049 52.037 0.185 0.000 0.627 188 A CB -0.902 18.246 19.000 0.247 0.000 0.818 188 A HN 0.442 nan 8.150 nan 0.000 0.445 189 E N -0.916 119.357 120.200 0.122 0.000 2.072 189 E HA -0.140 4.211 4.350 0.000 0.000 0.191 189 E C 1.947 178.589 176.600 0.069 0.000 0.985 189 E CA 1.507 57.954 56.400 0.079 0.000 0.801 189 E CB -0.123 29.621 29.700 0.074 0.000 0.750 189 E HN 0.556 nan 8.360 nan 0.000 0.452 190 T N 1.489 116.103 114.554 0.100 0.000 2.746 190 T HA -0.133 4.217 4.350 0.000 0.000 0.267 190 T C 1.886 176.604 174.700 0.029 0.000 1.039 190 T CA 1.026 63.168 62.100 0.071 0.000 1.142 190 T CB -0.137 68.790 68.868 0.099 0.000 0.866 190 T HN 0.138 nan 8.240 nan 0.000 0.444 191 L N 0.232 121.470 121.223 0.025 0.000 2.005 191 L HA -0.052 4.288 4.340 0.000 0.000 0.207 191 L C 2.927 179.787 176.870 -0.017 0.000 1.072 191 L CA 1.401 56.232 54.840 -0.014 0.000 0.744 191 L CB -0.413 41.626 42.059 -0.033 0.000 0.895 191 L HN 0.128 nan 8.230 nan 0.000 0.433 192 R N -0.781 119.712 120.500 -0.011 0.000 2.105 192 R HA -0.153 4.187 4.340 0.000 0.000 0.239 192 R C 2.248 178.545 176.300 -0.006 0.000 1.135 192 R CA 1.910 58.002 56.100 -0.014 0.000 0.967 192 R CB -0.645 29.651 30.300 -0.007 0.000 0.861 192 R HN 0.356 nan 8.270 nan 0.000 0.442 193 T N 0.649 115.206 114.554 0.005 0.000 2.708 193 T HA -0.127 4.223 4.350 0.000 0.000 0.266 193 T C 1.912 176.612 174.700 -0.001 0.000 1.037 193 T CA 1.458 63.562 62.100 0.006 0.000 1.146 193 T CB -0.218 68.659 68.868 0.015 0.000 0.865 193 T HN 0.394 nan 8.240 nan 0.000 0.435 194 A N 0.821 123.638 122.820 -0.005 0.000 2.015 194 A HA 0.117 4.437 4.320 0.000 0.000 0.219 194 A C 2.165 179.740 177.584 -0.016 0.000 1.163 194 A CA 0.968 52.998 52.037 -0.011 0.000 0.646 194 A CB -0.666 18.324 19.000 -0.017 0.000 0.806 194 A HN 0.487 nan 8.150 nan 0.000 0.448 195 L N -1.010 120.202 121.223 -0.019 0.000 2.492 195 L HA -0.050 4.291 4.340 0.000 0.000 0.223 195 L C 2.268 179.127 176.870 -0.018 0.000 1.132 195 L CA 0.585 55.412 54.840 -0.023 0.000 0.850 195 L CB -0.201 41.840 42.059 -0.031 0.000 0.966 195 L HN 0.339 nan 8.230 nan 0.000 0.454 196 K N 0.019 120.412 120.400 -0.012 0.000 2.057 196 K HA -0.152 4.168 4.320 0.000 0.000 0.207 196 K C 1.873 178.468 176.600 -0.009 0.000 1.049 196 K CA 1.199 57.480 56.287 -0.010 0.000 0.931 196 K CB 0.073 32.570 32.500 -0.005 0.000 0.714 196 K HN 0.323 nan 8.250 nan 0.000 0.440 197 E N 0.637 120.832 120.200 -0.009 0.000 2.075 197 E HA -0.001 4.349 4.350 0.000 0.000 0.190 197 E C 0.815 177.409 176.600 -0.011 0.000 0.969 197 E CA 0.761 57.156 56.400 -0.009 0.000 0.815 197 E CB -0.017 29.678 29.700 -0.007 0.000 0.776 197 E HN 0.164 nan 8.360 nan 0.000 0.457 198 R N 0.629 121.121 120.500 -0.014 0.000 2.596 198 R HA 0.382 4.722 4.340 0.000 0.000 0.267 198 R C 0.158 176.446 176.300 -0.020 0.000 1.026 198 R CA -0.339 55.751 56.100 -0.016 0.000 1.087 198 R CB 1.365 31.655 30.300 -0.017 0.000 1.132 198 R HN -0.049 nan 8.270 nan 0.000 0.531 199 S N 0.053 115.741 115.700 -0.020 0.000 2.610 199 S HA 0.283 4.753 4.470 0.000 0.000 0.273 199 S C 1.131 175.715 174.600 -0.028 0.000 1.274 199 S CA -0.136 58.050 58.200 -0.023 0.000 1.023 199 S CB 1.449 64.636 63.200 -0.021 0.000 0.962 199 S HN 0.670 nan 8.310 nan 0.000 0.523 200 A N 2.874 125.675 122.820 -0.032 0.000 1.978 200 A HA -0.105 4.215 4.320 0.000 0.000 0.220 200 A C 1.350 178.913 177.584 -0.035 0.000 1.170 200 A CA 2.055 54.069 52.037 -0.038 0.000 0.636 200 A CB -0.947 18.026 19.000 -0.044 0.000 0.810 200 A HN 0.972 nan 8.150 nan 0.000 0.448 201 D N -0.623 119.759 120.400 -0.030 0.000 2.349 201 D HA 0.019 4.659 4.640 0.000 0.000 0.224 201 D C 0.433 176.718 176.300 -0.024 0.000 1.029 201 D CA -0.053 53.931 54.000 -0.027 0.000 0.879 201 D CB -0.234 40.552 40.800 -0.024 0.000 0.906 201 D HN 0.378 nan 8.370 nan 0.000 0.528 202 D N 0.403 120.788 120.400 -0.024 0.000 2.414 202 D HA -0.010 4.630 4.640 0.000 0.000 0.242 202 D C 0.791 177.078 176.300 -0.022 0.000 1.129 202 D CA 0.074 54.061 54.000 -0.021 0.000 0.885 202 D CB 1.371 42.158 40.800 -0.021 0.000 1.198 202 D HN -0.017 nan 8.370 nan 0.000 0.437 203 S N 2.999 118.688 115.700 -0.019 0.000 2.383 203 S HA -0.171 4.299 4.470 0.000 0.000 0.229 203 S C 2.027 176.614 174.600 -0.022 0.000 1.030 203 S CA 0.683 58.871 58.200 -0.019 0.000 1.002 203 S CB -0.067 63.124 63.200 -0.015 0.000 0.829 203 S HN 0.553 nan 8.310 nan 0.000 0.467 204 I N 1.331 121.889 120.570 -0.021 0.000 2.226 204 I HA -0.178 3.992 4.170 0.000 0.000 0.245 204 I C 1.924 178.022 176.117 -0.031 0.000 1.100 204 I CA 0.946 62.232 61.300 -0.023 0.000 1.374 204 I CB -0.345 37.643 38.000 -0.020 0.000 1.057 204 I HN 0.259 nan 8.210 nan 0.000 0.413 205 I N 0.069 120.620 120.570 -0.033 0.000 2.252 205 I HA -0.176 3.994 4.170 0.000 0.000 0.245 205 I C 2.650 178.740 176.117 -0.045 0.000 1.102 205 I CA 1.322 62.598 61.300 -0.041 0.000 1.385 205 I CB -1.213 36.763 38.000 -0.040 0.000 1.064 205 I HN 0.063 nan 8.210 nan 0.000 0.414 206 V N 0.904 120.796 119.914 -0.037 0.000 2.287 206 V HA -0.285 3.835 4.120 0.000 0.000 0.248 206 V C 2.601 178.673 176.094 -0.037 0.000 1.053 206 V CA 2.370 64.649 62.300 -0.035 0.000 1.027 206 V CB -1.240 30.566 31.823 -0.028 0.000 0.646 206 V HN 0.421 nan 8.190 nan 0.000 0.447 207 T N 0.249 114.782 114.554 -0.035 0.000 2.708 207 T HA -0.164 4.186 4.350 0.000 0.000 0.266 207 T C 1.899 176.568 174.700 -0.052 0.000 1.037 207 T CA 1.676 63.755 62.100 -0.035 0.000 1.146 207 T CB -0.359 68.492 68.868 -0.028 0.000 0.865 207 T HN 0.250 nan 8.240 nan 0.000 0.435 208 L N 1.489 122.674 121.223 -0.063 0.000 1.990 208 L HA -0.092 4.248 4.340 0.000 0.000 0.213 208 L C 2.469 179.259 176.870 -0.133 0.000 1.072 208 L CA 1.783 56.566 54.840 -0.096 0.000 0.755 208 L CB -0.548 41.458 42.059 -0.088 0.000 0.889 208 L HN 0.125 nan 8.230 nan 0.000 0.432 209 R N -0.769 119.668 120.500 -0.104 0.000 2.105 209 R HA -0.207 4.133 4.340 0.000 0.000 0.239 209 R C 2.243 178.495 176.300 -0.079 0.000 1.135 209 R CA 1.572 57.613 56.100 -0.099 0.000 0.967 209 R CB -0.411 29.850 30.300 -0.064 0.000 0.861 209 R HN 0.552 nan 8.270 nan 0.000 0.442 210 E N 1.064 121.230 120.200 -0.057 0.000 2.077 210 E HA -0.238 4.112 4.350 0.000 0.000 0.193 210 E C 1.918 178.497 176.600 -0.035 0.000 0.989 210 E CA 1.262 57.642 56.400 -0.032 0.000 0.800 210 E CB 0.142 29.828 29.700 -0.022 0.000 0.746 210 E HN 0.391 nan 8.360 nan 0.000 0.452 211 Q N -0.312 119.450 119.800 -0.064 0.000 2.124 211 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 211 Q C 2.227 178.157 176.000 -0.117 0.000 0.977 211 Q CA 1.622 57.385 55.803 -0.067 0.000 0.850 211 Q CB -0.068 28.621 28.738 -0.081 0.000 0.901 211 Q HN 0.398 nan 8.270 nan 0.000 0.429 212 M N 0.046 119.496 119.600 -0.251 0.000 2.132 212 M HA -0.190 4.290 4.480 0.000 0.000 0.263 212 M C 2.174 178.454 176.300 -0.032 0.000 1.065 212 M CA 1.406 56.448 55.300 -0.431 0.000 1.122 212 M CB -0.154 32.043 32.600 -0.672 0.000 1.365 212 M HN 0.200 nan 8.290 nan 0.000 0.411 213 Q N -0.099 119.708 119.800 0.012 0.000 2.096 213 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 213 Q C 2.162 178.263 176.000 0.169 0.000 0.982 213 Q CA 1.553 57.418 55.803 0.104 0.000 0.850 213 Q CB -0.223 28.559 28.738 0.072 0.000 0.901 213 Q HN 0.446 nan 8.270 nan 0.000 0.422 214 R N 0.547 121.126 120.500 0.131 0.000 2.081 214 R HA -0.197 4.144 4.340 0.000 0.000 0.235 214 R C 2.016 178.458 176.300 0.236 0.000 1.131 214 R CA 1.635 57.846 56.100 0.185 0.000 0.960 214 R CB 0.008 30.379 30.300 0.118 0.000 0.856 214 R HN 0.075 nan 8.270 nan 0.000 0.436 215 E N 0.687 121.012 120.200 0.207 0.000 2.106 215 E HA -0.116 4.234 4.350 0.000 0.000 0.192 215 E C 1.804 178.561 176.600 0.262 0.000 0.984 215 E CA 1.319 57.871 56.400 0.253 0.000 0.806 215 E CB -0.161 29.749 29.700 0.350 0.000 0.750 215 E HN 0.451 nan 8.360 nan 0.000 0.458 216 I N -0.088 120.655 120.570 0.288 0.000 2.179 216 I HA -0.209 3.961 4.170 0.000 0.000 0.242 216 I C 2.089 178.299 176.117 0.154 0.000 1.088 216 I CA 1.104 62.527 61.300 0.204 0.000 1.357 216 I CB -0.339 37.780 38.000 0.199 0.000 1.051 216 I HN 0.142 nan 8.210 nan 0.000 0.409 217 F N 1.738 121.763 119.950 0.124 0.000 2.134 217 F HA -0.209 4.318 4.527 0.000 0.000 0.299 217 F C 2.702 178.612 175.800 0.184 0.000 1.097 217 F CA 1.589 59.672 58.000 0.140 0.000 1.264 217 F CB -0.356 38.732 39.000 0.147 0.000 1.001 217 F HN -0.152 nan 8.300 nan 0.000 0.479 218 R N 0.428 120.987 120.500 0.097 0.000 2.083 218 R HA -0.183 4.157 4.340 0.000 0.000 0.237 218 R C 2.292 178.604 176.300 0.019 0.000 1.137 218 R CA 2.171 58.301 56.100 0.050 0.000 0.951 218 R CB -0.603 29.785 30.300 0.147 0.000 0.851 218 R HN 0.416 nan 8.270 nan 0.000 0.434 219 L N 0.116 121.402 121.223 0.106 0.000 2.093 219 L HA -0.185 4.155 4.340 0.000 0.000 0.208 219 L C 2.705 179.799 176.870 0.373 0.000 1.085 219 L CA 0.959 55.938 54.840 0.231 0.000 0.755 219 L CB -0.345 41.834 42.059 0.198 0.000 0.904 219 L HN 0.295 nan 8.230 nan 0.000 0.435 220 M N -0.141 119.582 119.600 0.204 0.000 2.080 220 M HA -0.183 4.297 4.480 0.000 0.000 0.260 220 M C 2.639 179.116 176.300 0.295 0.000 1.068 220 M CA 2.150 57.661 55.300 0.352 0.000 1.109 220 M CB -1.061 31.494 32.600 -0.076 0.000 1.342 220 M HN 0.423 nan 8.290 nan 0.000 0.405 221 S N 0.441 116.103 115.700 -0.063 0.000 2.500 221 S HA -0.062 4.408 4.470 0.000 0.000 0.239 221 S C 1.784 176.359 174.600 -0.042 0.000 0.989 221 S CA 0.760 58.913 58.200 -0.079 0.000 0.951 221 S CB -0.735 62.268 63.200 -0.329 0.000 0.759 221 S HN 0.494 nan 8.310 nan 0.000 0.523 222 L N -1.261 119.947 121.223 -0.025 0.000 2.270 222 L HA 0.202 4.542 4.340 0.000 0.000 0.210 222 L C 1.713 178.270 176.870 -0.523 0.000 1.104 222 L CA 0.875 55.564 54.840 -0.253 0.000 0.804 222 L CB -0.311 41.559 42.059 -0.315 0.000 0.937 222 L HN 0.313 nan 8.230 nan 0.000 0.450 223 F N -1.240 118.542 119.950 -0.281 0.000 2.678 223 F HA 0.259 4.786 4.527 0.000 0.000 0.291 223 F C 0.848 176.328 175.800 -0.533 0.000 1.123 223 F CA 0.289 57.938 58.000 -0.585 0.000 1.395 223 F CB 0.287 38.469 39.000 -1.364 0.000 1.121 223 F HN -0.116 nan 8.300 nan 0.000 0.592 224 M N -0.639 118.872 119.600 -0.148 0.000 2.520 224 M HA 0.258 4.738 4.480 0.000 0.000 0.283 224 M C -1.521 174.818 176.300 0.064 0.000 1.237 224 M CA -0.848 54.445 55.300 -0.013 0.000 0.885 224 M CB 2.488 35.211 32.600 0.206 0.000 1.727 224 M HN -0.312 nan 8.290 nan 0.000 0.468 225 D N 1.611 121.997 120.400 -0.023 0.000 2.283 225 D HA 0.391 5.031 4.640 0.000 0.000 0.248 225 D C -0.593 175.474 176.300 -0.389 0.000 1.072 225 D CA -0.303 53.654 54.000 -0.072 0.000 0.929 225 D CB 1.674 42.477 40.800 0.005 0.000 1.182 225 D HN 0.522 nan 8.370 nan 0.000 0.433 226 I N 1.490 121.816 120.570 -0.407 0.000 2.692 226 I HA 0.073 4.243 4.170 0.000 0.000 0.284 226 I C -2.132 173.656 176.117 -0.548 0.000 1.159 226 I CA -1.480 59.378 61.300 -0.737 0.000 1.423 226 I CB 0.841 38.835 38.000 -0.011 0.000 1.380 226 I HN 0.031 nan 8.210 nan 0.000 0.580 227 P HA -0.015 nan 4.420 nan 0.000 0.266 227 P C -1.996 175.172 177.300 -0.219 0.000 1.186 227 P CA -0.634 62.034 63.100 -0.721 0.000 0.767 227 P CB -0.019 31.326 31.700 -0.593 0.000 0.820 228 P HA -0.084 nan 4.420 nan 0.000 0.225 228 P C -0.063 177.259 177.300 0.037 0.000 1.148 228 P CA 1.296 64.392 63.100 -0.006 0.000 0.779 228 P CB 0.139 31.848 31.700 0.016 0.000 0.780 229 V N -4.310 115.640 119.914 0.060 0.000 2.925 229 V HA 0.458 4.578 4.120 0.000 0.000 0.311 229 V C -0.326 175.874 176.094 0.177 0.000 1.104 229 V CA -1.290 61.085 62.300 0.125 0.000 0.954 229 V CB 1.773 33.704 31.823 0.180 0.000 1.022 229 V HN -0.180 nan 8.190 nan 0.000 0.427 230 Q N 2.507 122.405 119.800 0.164 0.000 2.382 230 Q HA 0.342 4.683 4.340 0.000 0.000 0.229 230 Q C -1.795 174.324 176.000 0.199 0.000 1.006 230 Q CA -1.438 54.470 55.803 0.175 0.000 0.916 230 Q CB 1.154 29.959 28.738 0.113 0.000 1.235 230 Q HN 0.568 nan 8.270 nan 0.000 0.512 231 P HA -0.171 nan 4.420 nan 0.000 0.217 231 P C 0.151 177.529 177.300 0.129 0.000 1.148 231 P CA 1.382 64.591 63.100 0.181 0.000 0.828 231 P CB 0.280 32.034 31.700 0.091 0.000 0.783 232 N N -0.827 117.924 118.700 0.085 0.000 2.235 232 N HA 0.026 4.766 4.740 0.000 0.000 0.209 232 N C 0.176 175.724 175.510 0.063 0.000 1.122 232 N CA 0.120 53.206 53.050 0.061 0.000 0.845 232 N CB 0.467 38.971 38.487 0.029 0.000 1.004 232 N HN 0.336 nan 8.380 nan 0.000 0.499 233 E N 1.201 121.457 120.200 0.093 0.000 2.216 233 E HA 0.134 4.484 4.350 0.000 0.000 0.279 233 E C -0.498 176.156 176.600 0.091 0.000 0.997 233 E CA -0.439 56.014 56.400 0.088 0.000 0.817 233 E CB 1.137 30.899 29.700 0.104 0.000 1.096 233 E HN 0.091 nan 8.360 nan 0.000 0.393 234 Q N 2.618 122.443 119.800 0.042 0.000 2.373 234 Q HA 0.259 4.599 4.340 0.000 0.000 0.255 234 Q C -0.666 175.374 176.000 0.067 0.000 0.980 234 Q CA -0.007 55.779 55.803 -0.029 0.000 0.882 234 Q CB 0.601 29.316 28.738 -0.038 0.000 1.249 234 Q HN 0.365 nan 8.270 nan 0.000 0.438 235 F N -1.942 118.042 119.950 0.057 0.000 2.603 235 F HA 0.719 5.246 4.527 0.000 0.000 0.317 235 F C -0.671 175.182 175.800 0.088 0.000 1.066 235 F CA -1.223 56.807 58.000 0.049 0.000 0.941 235 F CB 1.202 40.202 39.000 -0.000 0.000 1.291 235 F HN 0.366 nan 8.300 nan 0.000 0.472 236 T N -1.073 113.734 114.554 0.423 0.000 2.824 236 T HA 0.503 4.853 4.350 0.000 0.000 0.282 236 T C -1.929 173.080 174.700 0.515 0.000 0.993 236 T CA -0.314 61.994 62.100 0.346 0.000 0.967 236 T CB 1.493 70.473 68.868 0.186 0.000 0.960 236 T HN 0.925 nan 8.240 nan 0.000 0.441 237 W N 3.158 124.641 121.300 0.305 0.000 2.475 237 W HA 0.546 5.206 4.660 0.000 0.000 0.320 237 W C -1.044 175.628 176.519 0.255 0.000 1.022 237 W CA -1.250 56.243 57.345 0.248 0.000 1.240 237 W CB 1.148 30.762 29.460 0.257 0.000 1.328 237 W HN 0.834 nan 8.180 nan 0.000 0.439 238 E N 5.638 125.805 120.200 -0.055 0.000 2.191 238 E HA 0.415 4.765 4.350 0.000 0.000 0.278 238 E C -1.149 175.228 176.600 -0.371 0.000 0.972 238 E CA -0.776 55.492 56.400 -0.221 0.000 0.804 238 E CB 1.861 31.511 29.700 -0.084 0.000 1.110 238 E HN 0.425 nan 8.360 nan 0.000 0.394 239 Y N -1.687 118.301 120.300 -0.520 0.000 2.670 239 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 239 Y C -1.515 174.279 175.900 -0.175 0.000 1.185 239 Y CA -1.316 56.532 58.100 -0.420 0.000 1.053 239 Y CB 0.711 38.686 38.460 -0.808 0.000 1.298 239 Y HN 0.167 nan 8.280 nan 0.000 0.459 240 V N 2.751 122.700 119.914 0.059 0.000 2.495 240 V HA 0.355 4.475 4.120 0.000 0.000 0.298 240 V C -0.629 175.588 176.094 0.205 0.000 1.031 240 V CA -0.568 61.761 62.300 0.050 0.000 0.871 240 V CB 1.313 33.162 31.823 0.043 0.000 0.988 240 V HN 0.913 nan 8.190 nan 0.000 0.432 241 D N 3.417 123.938 120.400 0.201 0.000 2.478 241 D HA 0.221 4.861 4.640 0.000 0.000 0.269 241 D C 0.824 177.201 176.300 0.129 0.000 1.232 241 D CA -0.657 53.464 54.000 0.201 0.000 1.059 241 D CB 0.853 41.769 40.800 0.193 0.000 1.104 241 D HN 0.297 nan 8.370 nan 0.000 0.566 242 K N -1.128 119.335 120.400 0.106 0.000 2.281 242 K HA -0.089 4.231 4.320 0.000 0.000 0.203 242 K C 0.288 176.927 176.600 0.065 0.000 1.046 242 K CA 1.110 57.444 56.287 0.079 0.000 0.938 242 K CB -0.011 32.529 32.500 0.067 0.000 0.737 242 K HN 0.401 nan 8.250 nan 0.000 0.458 243 D N 0.372 120.813 120.400 0.069 0.000 2.342 243 D HA 0.014 4.654 4.640 0.000 0.000 0.221 243 D C -0.007 176.315 176.300 0.036 0.000 1.101 243 D CA 0.203 54.233 54.000 0.050 0.000 0.837 243 D CB 0.621 41.452 40.800 0.050 0.000 0.938 243 D HN -0.002 nan 8.370 nan 0.000 0.508 244 K N 0.165 120.590 120.400 0.042 0.000 3.391 244 K HA -0.193 4.127 4.320 0.000 0.000 0.307 244 K C 0.325 176.916 176.600 -0.015 0.000 1.304 244 K CA 0.433 56.731 56.287 0.018 0.000 0.904 244 K CB -1.666 30.839 32.500 0.008 0.000 1.293 244 K HN 0.298 nan 8.250 nan 0.000 0.470 245 K N 1.435 121.831 120.400 -0.007 0.000 2.172 245 K HA 0.285 4.605 4.320 0.000 0.000 0.276 245 K C 0.317 176.768 176.600 -0.247 0.000 1.013 245 K CA -0.597 55.620 56.287 -0.118 0.000 0.913 245 K CB 0.645 33.091 32.500 -0.089 0.000 1.055 245 K HN -0.061 nan 8.250 nan 0.000 0.461 246 I N 4.891 125.239 120.570 -0.371 0.000 2.428 246 I HA 0.187 4.357 4.170 0.000 0.000 0.289 246 I C 0.431 176.088 176.117 -0.768 0.000 1.019 246 I CA -0.114 60.930 61.300 -0.427 0.000 1.351 246 I CB 0.668 38.501 38.000 -0.279 0.000 1.412 246 I HN 0.643 nan 8.210 nan 0.000 0.513 247 H N 3.526 122.200 119.070 -0.660 0.000 2.865 247 H HA 0.522 5.078 4.556 0.000 0.000 0.372 247 H C -0.786 174.155 175.328 -0.644 0.000 1.173 247 H CA -0.571 55.071 56.048 -0.677 0.000 1.147 247 H CB 2.561 31.755 29.762 -0.948 0.000 1.805 247 H HN 0.418 nan 8.280 nan 0.000 0.553 248 T N 2.620 117.058 114.554 -0.194 0.000 2.879 248 T HA 0.448 4.798 4.350 0.000 0.000 0.290 248 T C 0.160 174.898 174.700 0.063 0.000 0.993 248 T CA -0.551 61.501 62.100 -0.080 0.000 0.975 248 T CB 1.084 69.926 68.868 -0.042 0.000 0.981 248 T HN 0.304 nan 8.240 nan 0.000 0.439 249 I N 2.803 123.477 120.570 0.172 0.000 2.433 249 I HA 0.462 4.632 4.170 0.000 0.000 0.292 249 I C -0.076 176.154 176.117 0.189 0.000 1.001 249 I CA -0.834 60.597 61.300 0.220 0.000 1.119 249 I CB 1.906 40.074 38.000 0.278 0.000 1.289 249 I HN 0.340 nan 8.210 nan 0.000 0.438 250 K N 5.136 125.589 120.400 0.088 0.000 2.307 250 K HA 0.658 4.978 4.320 0.000 0.000 0.263 250 K C -0.940 175.581 176.600 -0.132 0.000 0.973 250 K CA -0.167 56.099 56.287 -0.035 0.000 0.846 250 K CB 1.563 34.064 32.500 0.001 0.000 1.100 250 K HN 0.643 nan 8.250 nan 0.000 0.438 251 S N 1.704 117.100 115.700 -0.506 0.000 2.790 251 S HA 0.560 5.030 4.470 0.000 0.000 0.292 251 S C -1.434 172.733 174.600 -0.721 0.000 1.197 251 S CA -0.560 57.386 58.200 -0.423 0.000 0.851 251 S CB 1.316 64.454 63.200 -0.104 0.000 1.217 251 S HN 0.738 nan 8.310 nan 0.000 0.526 252 T N -0.473 113.913 114.554 -0.280 0.000 2.916 252 T HA 0.639 4.989 4.350 0.000 0.000 0.292 252 T C -2.538 172.323 174.700 0.267 0.000 1.064 252 T CA -1.745 60.332 62.100 -0.039 0.000 1.011 252 T CB 1.277 70.172 68.868 0.044 0.000 1.152 252 T HN 0.261 nan 8.240 nan 0.000 0.510 253 P HA 0.010 nan 4.420 nan 0.000 0.215 253 P C 1.658 179.126 177.300 0.279 0.000 1.153 253 P CA 0.860 64.157 63.100 0.329 0.000 0.853 253 P CB -0.011 31.826 31.700 0.229 0.000 0.788 254 L N -0.648 120.698 121.223 0.204 0.000 2.056 254 L HA -0.165 4.175 4.340 0.000 0.000 0.207 254 L C 2.605 179.556 176.870 0.136 0.000 1.078 254 L CA 1.521 56.444 54.840 0.140 0.000 0.749 254 L CB -0.779 41.327 42.059 0.078 0.000 0.901 254 L HN 0.038 nan 8.230 nan 0.000 0.433 255 E N -0.028 120.258 120.200 0.144 0.000 2.106 255 E HA -0.257 4.093 4.350 0.000 0.000 0.192 255 E C 2.193 178.908 176.600 0.191 0.000 0.984 255 E CA 0.970 57.441 56.400 0.118 0.000 0.806 255 E CB -0.099 29.655 29.700 0.090 0.000 0.750 255 E HN 0.361 nan 8.360 nan 0.000 0.458 256 F N 1.328 121.388 119.950 0.184 0.000 2.126 256 F HA -0.166 4.361 4.527 0.000 0.000 0.299 256 F C 2.193 178.121 175.800 0.212 0.000 1.096 256 F CA 1.657 59.841 58.000 0.305 0.000 1.255 256 F CB -0.429 38.786 39.000 0.359 0.000 0.997 256 F HN 0.122 nan 8.300 nan 0.000 0.479 257 A N -0.965 122.028 122.820 0.289 0.000 1.917 257 A HA -0.204 4.116 4.320 0.000 0.000 0.219 257 A C 2.352 179.960 177.584 0.042 0.000 1.182 257 A CA 2.307 54.442 52.037 0.164 0.000 0.633 257 A CB -1.151 17.933 19.000 0.141 0.000 0.819 257 A HN 0.444 nan 8.150 nan 0.000 0.448 258 S N -1.198 114.508 115.700 0.011 0.000 2.341 258 S HA -0.036 4.434 4.470 0.000 0.000 0.216 258 S C 2.030 176.554 174.600 -0.127 0.000 1.034 258 S CA 1.210 59.384 58.200 -0.042 0.000 0.964 258 S CB -0.198 62.981 63.200 -0.035 0.000 0.882 258 S HN 0.653 nan 8.310 nan 0.000 0.469 259 K N -0.303 119.983 120.400 -0.190 0.000 2.057 259 K HA -0.109 4.211 4.320 0.000 0.000 0.207 259 K C 1.551 177.768 176.600 -0.639 0.000 1.049 259 K CA 1.542 57.582 56.287 -0.410 0.000 0.931 259 K CB -0.120 32.098 32.500 -0.470 0.000 0.714 259 K HN 0.379 nan 8.250 nan 0.000 0.440 260 Y N -1.187 118.859 120.300 -0.423 0.000 2.539 260 Y HA 0.274 4.825 4.550 0.000 0.000 0.284 260 Y C 2.034 177.672 175.900 -0.437 0.000 1.134 260 Y CA 0.416 58.177 58.100 -0.565 0.000 1.251 260 Y CB -0.066 37.724 38.460 -1.115 0.000 1.260 260 Y HN 0.072 nan 8.280 nan 0.000 0.528 261 A N 0.115 122.780 122.820 -0.258 0.000 2.119 261 A HA -0.001 4.319 4.320 0.000 0.000 0.217 261 A C 0.937 178.514 177.584 -0.011 0.000 1.153 261 A CA 0.699 52.709 52.037 -0.044 0.000 0.692 261 A CB -0.311 18.742 19.000 0.090 0.000 0.799 261 A HN 0.261 nan 8.150 nan 0.000 0.458 262 K N -2.206 118.157 120.400 -0.060 0.000 3.129 262 K HA -0.193 4.127 4.320 0.000 0.000 0.273 262 K C -0.389 176.217 176.600 0.010 0.000 1.123 262 K CA 0.729 56.993 56.287 -0.039 0.000 0.800 262 K CB -2.516 29.964 32.500 -0.033 0.000 1.238 262 K HN 0.488 nan 8.250 nan 0.000 0.492 263 L N 1.818 123.062 121.223 0.035 0.000 2.265 263 L HA 0.376 4.716 4.340 0.000 0.000 0.288 263 L C -0.248 176.645 176.870 0.038 0.000 1.058 263 L CA -0.161 54.720 54.840 0.069 0.000 0.809 263 L CB 1.099 43.230 42.059 0.119 0.000 1.179 263 L HN 0.107 nan 8.230 nan 0.000 0.429 264 D N 6.514 126.937 120.400 0.037 0.000 2.441 264 D HA 0.400 5.040 4.640 0.000 0.000 0.231 264 D C -2.056 174.263 176.300 0.031 0.000 1.073 264 D CA -2.246 51.764 54.000 0.018 0.000 0.850 264 D CB 1.997 42.801 40.800 0.006 0.000 1.062 264 D HN 0.323 nan 8.370 nan 0.000 0.524 265 P HA -0.105 nan 4.420 nan 0.000 0.226 265 P C 0.975 178.286 177.300 0.020 0.000 1.146 265 P CA 0.833 63.946 63.100 0.022 0.000 0.773 265 P CB 0.193 31.882 31.700 -0.019 0.000 0.772 266 S N -2.497 113.206 115.700 0.005 0.000 2.593 266 S HA -0.010 4.460 4.470 0.000 0.000 0.217 266 S C 1.606 176.195 174.600 -0.019 0.000 0.966 266 S CA 0.903 59.099 58.200 -0.007 0.000 0.914 266 S CB -1.279 61.916 63.200 -0.009 0.000 0.776 266 S HN 0.257 nan 8.310 nan 0.000 0.523 267 T N -1.416 113.134 114.554 -0.006 0.000 3.033 267 T HA 0.299 4.649 4.350 0.000 0.000 0.248 267 T C -2.351 172.316 174.700 -0.055 0.000 1.040 267 T CA -0.385 61.699 62.100 -0.028 0.000 1.133 267 T CB -1.399 67.463 68.868 -0.010 0.000 0.895 267 T HN 0.254 nan 8.240 nan 0.000 0.465 268 P HA 0.404 nan 4.420 nan 0.000 0.271 268 P C -0.619 176.604 177.300 -0.129 0.000 1.216 268 P CA -0.279 62.792 63.100 -0.047 0.000 0.771 268 P CB 1.250 33.013 31.700 0.106 0.000 0.864 269 V N 0.043 119.822 119.914 -0.224 0.000 2.925 269 V HA 0.662 4.782 4.120 0.000 0.000 0.311 269 V C -0.496 175.521 176.094 -0.129 0.000 1.104 269 V CA -0.755 61.351 62.300 -0.323 0.000 0.954 269 V CB 2.228 33.541 31.823 -0.850 0.000 1.022 269 V HN 0.285 nan 8.190 nan 0.000 0.427 270 S N 4.358 120.086 115.700 0.046 0.000 2.462 270 S HA 0.771 5.241 4.470 0.000 0.000 0.294 270 S C -0.462 174.335 174.600 0.328 0.000 1.144 270 S CA -0.599 57.720 58.200 0.199 0.000 1.088 270 S CB 0.946 64.370 63.200 0.374 0.000 1.009 270 S HN 0.663 nan 8.310 nan 0.000 0.484 271 L N 3.581 124.953 121.223 0.249 0.000 2.334 271 L HA 0.677 5.017 4.340 0.000 0.000 0.273 271 L C -0.441 176.524 176.870 0.158 0.000 1.013 271 L CA -0.682 54.297 54.840 0.232 0.000 0.816 271 L CB 1.629 43.793 42.059 0.176 0.000 1.278 271 L HN 0.590 nan 8.230 nan 0.000 0.431 272 I N 1.876 122.515 120.570 0.113 0.000 2.894 272 I HA 0.291 4.461 4.170 0.000 0.000 0.302 272 I C -0.916 175.241 176.117 0.067 0.000 1.188 272 I CA -0.515 60.799 61.300 0.024 0.000 1.014 272 I CB 2.909 40.802 38.000 -0.179 0.000 1.242 272 I HN 0.624 nan 8.210 nan 0.000 0.430 273 N N 4.882 123.618 118.700 0.060 0.000 2.609 273 N HA 0.156 4.896 4.740 0.000 0.000 0.234 273 N C -1.583 174.046 175.510 0.198 0.000 1.001 273 N CA -0.219 52.889 53.050 0.098 0.000 0.926 273 N CB 0.643 39.099 38.487 -0.052 0.000 1.130 273 N HN 0.476 nan 8.380 nan 0.000 0.510 274 D N 4.933 125.478 120.400 0.243 0.000 2.458 274 D HA 0.250 4.890 4.640 0.000 0.000 0.258 274 D C -1.673 174.712 176.300 0.142 0.000 1.134 274 D CA -2.165 51.955 54.000 0.200 0.000 0.915 274 D CB 1.402 42.313 40.800 0.186 0.000 1.028 274 D HN 0.368 nan 8.370 nan 0.000 0.508 275 P HA -0.084 nan 4.420 nan 0.000 0.236 275 P C 0.913 178.107 177.300 -0.177 0.000 1.172 275 P CA 0.287 63.353 63.100 -0.056 0.000 0.759 275 P CB 0.288 32.002 31.700 0.023 0.000 0.843 276 R N -1.110 119.260 120.500 -0.217 0.000 2.189 276 R HA -0.003 4.337 4.340 0.000 0.000 0.218 276 R C 0.465 176.384 176.300 -0.636 0.000 1.074 276 R CA 0.729 56.573 56.100 -0.425 0.000 0.991 276 R CB -0.335 29.617 30.300 -0.580 0.000 0.883 276 R HN 0.489 nan 8.270 nan 0.000 0.457 277 H N -0.562 118.440 119.070 -0.112 0.000 2.710 277 H HA 0.297 4.853 4.556 0.000 0.000 0.361 277 H C -2.357 172.833 175.328 -0.230 0.000 1.175 277 H CA -2.538 53.437 56.048 -0.122 0.000 1.206 277 H CB 1.130 30.858 29.762 -0.057 0.000 1.750 277 H HN -0.134 nan 8.280 nan 0.000 0.553 278 P HA -0.032 nan 4.420 nan 0.000 0.271 278 P C -0.905 176.360 177.300 -0.058 0.000 1.216 278 P CA 0.046 63.066 63.100 -0.133 0.000 0.776 278 P CB 0.606 32.282 31.700 -0.040 0.000 0.881 279 Y N 0.552 120.874 120.300 0.038 0.000 2.326 279 Y HA 0.369 4.919 4.550 0.000 0.000 0.333 279 Y C 2.089 177.998 175.900 0.015 0.000 1.240 279 Y CA 1.084 59.202 58.100 0.030 0.000 1.365 279 Y CB -0.152 38.323 38.460 0.025 0.000 1.289 279 Y HN 0.805 nan 8.280 nan 0.000 0.548 280 G N 0.903 109.813 108.800 0.182 0.000 2.176 280 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 280 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 280 G C 0.053 174.964 174.900 0.019 0.000 0.979 280 G CA -0.367 44.777 45.100 0.073 0.000 0.641 280 G HN 0.351 nan 8.290 nan 0.000 0.530 281 K N 0.201 120.622 120.400 0.035 0.000 2.123 281 K HA 0.671 4.991 4.320 0.000 0.000 0.259 281 K C 0.558 177.137 176.600 -0.036 0.000 0.960 281 K CA -0.698 55.581 56.287 -0.013 0.000 0.872 281 K CB 1.726 34.226 32.500 -0.001 0.000 1.079 281 K HN 0.234 nan 8.250 nan 0.000 0.440 282 L N 2.992 124.162 121.223 -0.089 0.000 2.350 282 L HA 0.452 4.792 4.340 0.000 0.000 0.275 282 L C 0.192 177.024 176.870 -0.063 0.000 1.099 282 L CA -0.566 54.214 54.840 -0.100 0.000 0.808 282 L CB 0.546 42.509 42.059 -0.161 0.000 1.149 282 L HN 0.371 nan 8.230 nan 0.000 0.442 283 I N 3.113 123.675 120.570 -0.013 0.000 2.465 283 I HA 0.362 4.532 4.170 0.000 0.000 0.291 283 I C -0.375 175.703 176.117 -0.064 0.000 1.014 283 I CA -0.596 60.681 61.300 -0.038 0.000 1.093 283 I CB 2.035 40.065 38.000 0.050 0.000 1.267 283 I HN 0.512 nan 8.210 nan 0.000 0.431 284 K N 6.770 127.102 120.400 -0.113 0.000 2.270 284 K HA 0.531 4.851 4.320 0.000 0.000 0.255 284 K C -1.208 175.304 176.600 -0.148 0.000 0.936 284 K CA -0.682 55.518 56.287 -0.145 0.000 0.809 284 K CB 1.563 33.993 32.500 -0.116 0.000 1.131 284 K HN 0.438 nan 8.250 nan 0.000 0.427 285 I N 3.690 124.157 120.570 -0.171 0.000 2.297 285 I HA 0.071 4.241 4.170 0.000 0.000 0.291 285 I C 0.138 176.167 176.117 -0.146 0.000 1.033 285 I CA -0.585 60.626 61.300 -0.149 0.000 1.253 285 I CB 0.423 38.352 38.000 -0.118 0.000 1.396 285 I HN 0.752 nan 8.210 nan 0.000 0.476 286 D N 5.884 126.181 120.400 -0.171 0.000 2.525 286 D HA 0.007 4.647 4.640 0.000 0.000 0.235 286 D C 1.150 177.384 176.300 -0.110 0.000 1.137 286 D CA 0.636 54.546 54.000 -0.149 0.000 0.868 286 D CB 0.617 41.297 40.800 -0.199 0.000 1.180 286 D HN 0.536 nan 8.370 nan 0.000 0.465 287 R N -0.027 120.452 120.500 -0.034 0.000 4.115 287 R HA -0.283 4.057 4.340 0.000 0.000 0.417 287 R C 0.473 176.855 176.300 0.137 0.000 0.756 287 R CA 1.102 57.247 56.100 0.074 0.000 1.709 287 R CB -1.702 28.636 30.300 0.063 0.000 2.307 287 R HN 0.453 nan 8.270 nan 0.000 0.451 288 L N 1.267 122.507 121.223 0.028 0.000 2.737 288 L HA 0.230 4.570 4.340 0.000 0.000 0.275 288 L C 0.693 177.505 176.870 -0.097 0.000 1.179 288 L CA 1.952 56.789 54.840 -0.006 0.000 0.970 288 L CB 0.347 42.379 42.059 -0.046 0.000 1.268 288 L HN 0.342 nan 8.230 nan 0.000 0.485 289 G N 3.461 112.113 108.800 -0.247 0.000 2.489 289 G HA2 0.373 4.333 3.960 0.000 0.000 0.305 289 G HA3 0.373 4.333 3.960 0.000 0.000 0.305 289 G C -0.484 173.990 174.900 -0.711 0.000 1.311 289 G CA 0.102 44.919 45.100 -0.471 0.000 0.813 289 G HN 0.632 nan 8.290 nan 0.000 0.480 290 N N -2.389 115.936 118.700 -0.624 0.000 2.765 290 N HA 0.101 4.841 4.740 0.000 0.000 0.256 290 N C 0.156 175.511 175.510 -0.258 0.000 0.985 290 N CA 0.511 53.322 53.050 -0.398 0.000 0.980 290 N CB 0.338 38.779 38.487 -0.077 0.000 1.701 290 N HN 0.475 nan 8.380 nan 0.000 0.683 291 V N 3.168 123.009 119.914 -0.123 0.000 2.455 291 V HA 0.209 4.329 4.120 0.000 0.000 0.273 291 V C 0.229 176.380 176.094 0.094 0.000 1.045 291 V CA -0.813 61.500 62.300 0.021 0.000 0.976 291 V CB 0.601 32.433 31.823 0.014 0.000 0.993 291 V HN 0.323 nan 8.190 nan 0.000 0.475 292 L N 5.952 127.319 121.223 0.240 0.000 2.601 292 L HA 0.410 4.750 4.340 0.000 0.000 0.277 292 L C 1.272 178.230 176.870 0.147 0.000 1.219 292 L CA 1.701 56.720 54.840 0.297 0.000 0.915 292 L CB -0.111 42.054 42.059 0.177 0.000 1.160 292 L HN 1.000 nan 8.230 nan 0.000 0.494 293 G N 2.636 111.527 108.800 0.151 0.000 2.155 293 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 293 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 293 G C 0.568 175.493 174.900 0.040 0.000 0.983 293 G CA 0.319 45.462 45.100 0.071 0.000 0.676 293 G HN 1.230 nan 8.290 nan 0.000 0.528 294 G N -0.787 108.036 108.800 0.040 0.000 2.563 294 G HA2 0.487 4.447 3.960 0.000 0.000 0.283 294 G HA3 0.487 4.447 3.960 0.000 0.000 0.283 294 G C -0.138 174.760 174.900 -0.003 0.000 1.309 294 G CA -0.006 45.094 45.100 -0.000 0.000 1.022 294 G HN 0.208 nan 8.290 nan 0.000 0.501 295 D N -0.050 120.342 120.400 -0.015 0.000 2.400 295 D HA 0.408 5.048 4.640 0.000 0.000 0.238 295 D C 0.743 177.029 176.300 -0.023 0.000 1.157 295 D CA 0.390 54.383 54.000 -0.012 0.000 0.889 295 D CB 1.286 42.082 40.800 -0.007 0.000 1.199 295 D HN 0.472 nan 8.370 nan 0.000 0.436 296 A N 1.300 124.104 122.820 -0.026 0.000 2.271 296 A HA 0.403 4.723 4.320 0.000 0.000 0.288 296 A C -0.125 177.407 177.584 -0.086 0.000 1.094 296 A CA -0.682 51.325 52.037 -0.051 0.000 0.828 296 A CB 0.695 19.666 19.000 -0.049 0.000 1.091 296 A HN 0.349 nan 8.150 nan 0.000 0.493 297 V N 2.618 122.448 119.914 -0.141 0.000 2.439 297 V HA 0.217 4.337 4.120 0.000 0.000 0.271 297 V C -0.269 175.602 176.094 -0.373 0.000 1.040 297 V CA 0.263 62.411 62.300 -0.253 0.000 1.002 297 V CB -0.120 31.536 31.823 -0.278 0.000 1.000 297 V HN 0.523 nan 8.190 nan 0.000 0.477 298 I N 5.985 126.340 120.570 -0.358 0.000 2.582 298 I HA 0.537 4.707 4.170 0.000 0.000 0.292 298 I C -0.833 175.165 176.117 -0.198 0.000 1.066 298 I CA -0.732 60.420 61.300 -0.248 0.000 1.053 298 I CB 1.992 39.995 38.000 0.006 0.000 1.241 298 I HN 0.481 nan 8.210 nan 0.000 0.421 299 Y N 4.839 125.210 120.300 0.119 0.000 2.536 299 Y HA 0.577 5.127 4.550 0.000 0.000 0.347 299 Y C -0.313 175.653 175.900 0.110 0.000 1.000 299 Y CA -1.219 56.976 58.100 0.158 0.000 1.051 299 Y CB 1.857 40.386 38.460 0.114 0.000 1.259 299 Y HN 0.370 nan 8.280 nan 0.000 0.468 300 L N 3.066 124.489 121.223 0.333 0.000 2.265 300 L HA 0.511 4.851 4.340 0.000 0.000 0.289 300 L C -0.638 176.331 176.870 0.164 0.000 1.033 300 L CA -0.530 54.380 54.840 0.116 0.000 0.814 300 L CB 0.537 42.627 42.059 0.052 0.000 1.203 300 L HN 0.655 nan 8.230 nan 0.000 0.423 301 N N 3.982 122.769 118.700 0.145 0.000 2.442 301 N HA 0.482 5.222 4.740 0.000 0.000 0.265 301 N C -0.864 174.783 175.510 0.227 0.000 1.138 301 N CA 0.006 53.185 53.050 0.214 0.000 0.956 301 N CB 0.718 39.351 38.487 0.243 0.000 1.067 301 N HN 0.519 nan 8.380 nan 0.000 0.474 302 V N 0.061 120.050 119.914 0.125 0.000 3.130 302 V HA 0.648 4.768 4.120 0.000 0.000 0.310 302 V C -0.512 175.204 176.094 -0.630 0.000 1.158 302 V CA -1.206 61.010 62.300 -0.141 0.000 1.029 302 V CB 1.585 33.371 31.823 -0.062 0.000 1.057 302 V HN 0.642 nan 8.190 nan 0.000 0.436 303 D N 0.488 120.320 120.400 -0.947 0.000 2.358 303 D HA 0.208 4.848 4.640 0.000 0.000 0.244 303 D C 0.668 176.755 176.300 -0.356 0.000 1.163 303 D CA 0.089 53.520 54.000 -0.949 0.000 0.945 303 D CB 0.282 40.636 40.800 -0.744 0.000 1.152 303 D HN 0.634 nan 8.370 nan 0.000 0.451 304 N N -0.515 118.049 118.700 -0.226 0.000 2.223 304 N HA -0.208 4.532 4.740 0.000 0.000 0.185 304 N C 1.463 176.967 175.510 -0.010 0.000 1.016 304 N CA 0.977 53.967 53.050 -0.100 0.000 0.863 304 N CB -0.018 38.422 38.487 -0.078 0.000 0.983 304 N HN 0.714 nan 8.380 nan 0.000 0.429 305 E N 0.385 120.564 120.200 -0.035 0.000 2.110 305 E HA -0.168 4.182 4.350 0.000 0.000 0.193 305 E C 1.321 177.930 176.600 0.015 0.000 0.988 305 E CA 1.312 57.716 56.400 0.007 0.000 0.804 305 E CB 0.106 29.800 29.700 -0.010 0.000 0.745 305 E HN 0.230 nan 8.360 nan 0.000 0.458 306 T N 1.104 115.643 114.554 -0.025 0.000 2.770 306 T HA -0.108 4.242 4.350 0.000 0.000 0.263 306 T C 1.754 176.476 174.700 0.038 0.000 1.039 306 T CA 0.894 62.991 62.100 -0.006 0.000 1.142 306 T CB -0.233 68.609 68.868 -0.043 0.000 0.868 306 T HN 0.078 nan 8.240 nan 0.000 0.435 307 L N 1.290 122.541 121.223 0.046 0.000 2.012 307 L HA -0.075 4.265 4.340 0.000 0.000 0.210 307 L C 2.722 179.726 176.870 0.223 0.000 1.073 307 L CA 1.745 56.663 54.840 0.129 0.000 0.748 307 L CB -0.823 41.293 42.059 0.094 0.000 0.891 307 L HN 0.242 nan 8.230 nan 0.000 0.431 308 S N -1.054 114.805 115.700 0.265 0.000 2.368 308 S HA -0.258 4.212 4.470 0.000 0.000 0.224 308 S C 2.220 176.883 174.600 0.106 0.000 1.029 308 S CA 1.603 59.944 58.200 0.235 0.000 0.988 308 S CB -0.307 63.066 63.200 0.288 0.000 0.838 308 S HN 0.470 nan 8.310 nan 0.000 0.462 309 K N 0.316 120.764 120.400 0.081 0.000 2.097 309 K HA 0.021 4.341 4.320 0.000 0.000 0.206 309 K C 2.118 178.741 176.600 0.039 0.000 1.049 309 K CA 1.255 57.571 56.287 0.048 0.000 0.933 309 K CB -0.241 32.280 32.500 0.035 0.000 0.717 309 K HN 0.427 nan 8.250 nan 0.000 0.442 310 L N 0.390 121.641 121.223 0.048 0.000 2.093 310 L HA -0.156 4.184 4.340 0.000 0.000 0.208 310 L C 2.326 179.210 176.870 0.023 0.000 1.085 310 L CA 0.653 55.517 54.840 0.040 0.000 0.755 310 L CB -0.295 41.796 42.059 0.055 0.000 0.904 310 L HN 0.022 nan 8.230 nan 0.000 0.435 311 V N -0.618 119.299 119.914 0.006 0.000 2.295 311 V HA -0.252 3.868 4.120 0.000 0.000 0.246 311 V C 2.441 178.531 176.094 -0.007 0.000 1.049 311 V CA 1.569 63.839 62.300 -0.049 0.000 1.024 311 V CB -0.257 31.423 31.823 -0.238 0.000 0.648 311 V HN 0.184 nan 8.190 nan 0.000 0.447 312 V N -0.150 119.777 119.914 0.022 0.000 2.287 312 V HA -0.318 3.802 4.120 0.000 0.000 0.248 312 V C 2.426 178.524 176.094 0.007 0.000 1.053 312 V CA 2.437 64.748 62.300 0.018 0.000 1.027 312 V CB -0.700 31.128 31.823 0.010 0.000 0.646 312 V HN 0.534 nan 8.190 nan 0.000 0.447 313 K N -0.080 120.325 120.400 0.009 0.000 2.097 313 K HA -0.230 4.090 4.320 0.000 0.000 0.206 313 K C 2.408 179.013 176.600 0.007 0.000 1.049 313 K CA 1.686 57.977 56.287 0.008 0.000 0.933 313 K CB -0.127 32.380 32.500 0.011 0.000 0.717 313 K HN 0.320 nan 8.250 nan 0.000 0.442 314 R N 0.585 121.089 120.500 0.007 0.000 2.075 314 R HA -0.076 4.264 4.340 0.000 0.000 0.232 314 R C 2.286 178.589 176.300 0.006 0.000 1.126 314 R CA 1.197 57.300 56.100 0.006 0.000 0.963 314 R CB -0.193 30.110 30.300 0.006 0.000 0.858 314 R HN 0.178 nan 8.270 nan 0.000 0.435 315 L N 0.413 121.638 121.223 0.003 0.000 2.083 315 L HA -0.193 4.147 4.340 0.000 0.000 0.209 315 L C 2.509 179.382 176.870 0.005 0.000 1.083 315 L CA 1.458 56.300 54.840 0.003 0.000 0.752 315 L CB -0.364 41.696 42.059 0.001 0.000 0.899 315 L HN 0.320 nan 8.230 nan 0.000 0.433 316 Q N -0.283 119.519 119.800 0.003 0.000 2.224 316 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 316 Q C 1.287 177.290 176.000 0.004 0.000 0.970 316 Q CA 0.890 56.694 55.803 0.002 0.000 0.865 316 Q CB -0.001 28.736 28.738 -0.001 0.000 0.922 316 Q HN 0.458 nan 8.270 nan 0.000 0.445 317 N N 0.790 119.494 118.700 0.006 0.000 2.383 317 N HA -0.046 4.694 4.740 0.000 0.000 0.192 317 N C -0.282 175.233 175.510 0.009 0.000 1.141 317 N CA 0.239 53.293 53.050 0.007 0.000 0.851 317 N CB 0.190 38.681 38.487 0.007 0.000 0.976 317 N HN 0.163 nan 8.380 nan 0.000 0.465 318 N N 0.477 119.183 118.700 0.010 0.000 2.780 318 N HA -0.191 4.549 4.740 0.000 0.000 0.248 318 N C -1.327 174.194 175.510 0.017 0.000 1.102 318 N CA 0.752 53.810 53.050 0.013 0.000 0.697 318 N CB -1.122 37.373 38.487 0.013 0.000 1.028 318 N HN 0.335 nan 8.380 nan 0.000 0.554 319 K N -0.238 120.172 120.400 0.017 0.000 2.378 319 K HA 0.752 5.072 4.320 0.000 0.000 0.252 319 K C -0.157 176.458 176.600 0.025 0.000 0.931 319 K CA -0.328 55.973 56.287 0.024 0.000 0.794 319 K CB 1.708 34.222 32.500 0.024 0.000 1.181 319 K HN 0.219 nan 8.250 nan 0.000 0.425 320 A N 1.662 124.504 122.820 0.037 0.000 2.296 320 A HA 0.500 4.820 4.320 0.000 0.000 0.264 320 A C -0.382 177.236 177.584 0.056 0.000 1.097 320 A CA -0.415 51.645 52.037 0.040 0.000 0.811 320 A CB 0.510 19.541 19.000 0.051 0.000 1.072 320 A HN 0.396 nan 8.150 nan 0.000 0.495 321 V N 0.887 120.841 119.914 0.067 0.000 2.443 321 V HA 0.311 4.431 4.120 0.000 0.000 0.293 321 V C -0.514 175.716 176.094 0.228 0.000 1.021 321 V CA -0.374 61.988 62.300 0.104 0.000 0.848 321 V CB 0.932 32.769 31.823 0.025 0.000 0.998 321 V HN 0.762 nan 8.190 nan 0.000 0.424 322 F N 7.537 127.526 119.950 0.066 0.000 2.495 322 F HA 0.636 5.163 4.527 0.000 0.000 0.365 322 F C -0.394 175.532 175.800 0.210 0.000 1.090 322 F CA -0.456 57.599 58.000 0.092 0.000 1.235 322 F CB 0.390 39.388 39.000 -0.004 0.000 1.119 322 F HN 0.519 nan 8.300 nan 0.000 0.562 323 F N 3.444 123.256 119.950 -0.230 0.000 2.645 323 F HA 0.832 5.359 4.527 0.000 0.000 0.310 323 F C -0.743 174.941 175.800 -0.193 0.000 1.102 323 F CA -1.527 56.442 58.000 -0.051 0.000 0.952 323 F CB 1.052 40.082 39.000 0.049 0.000 1.326 323 F HN 0.658 nan 8.300 nan 0.000 0.456 324 G N 0.796 109.618 108.800 0.036 0.000 2.461 324 G HA2 0.646 4.606 3.960 0.000 0.000 0.323 324 G HA3 0.646 4.606 3.960 0.000 0.000 0.323 324 G C -1.474 173.551 174.900 0.208 0.000 1.229 324 G CA -0.392 44.695 45.100 -0.022 0.000 0.941 324 G HN 1.272 nan 8.290 nan 0.000 0.477 325 S N 0.038 115.852 115.700 0.190 0.000 2.688 325 S HA 0.405 4.875 4.470 0.000 0.000 0.275 325 S C -0.934 173.962 174.600 0.492 0.000 1.175 325 S CA -0.897 57.562 58.200 0.431 0.000 0.818 325 S CB 1.399 64.879 63.200 0.467 0.000 1.157 325 S HN 0.780 nan 8.310 nan 0.000 0.482 326 H N 0.934 120.297 119.070 0.488 0.000 2.882 326 H HA 0.380 4.936 4.556 0.000 0.000 0.258 326 H C -0.473 175.061 175.328 0.343 0.000 1.579 326 H CA -0.231 56.073 56.048 0.427 0.000 1.340 326 H CB -0.327 29.760 29.762 0.541 0.000 1.645 326 H HN 0.573 nan 8.280 nan 0.000 0.541 327 T N 5.440 120.278 114.554 0.473 0.000 2.897 327 T HA 0.121 4.471 4.350 0.000 0.000 0.294 327 T C -1.887 172.973 174.700 0.267 0.000 1.004 327 T CA -1.192 61.097 62.100 0.315 0.000 1.106 327 T CB 1.419 70.420 68.868 0.221 0.000 0.949 327 T HN 0.587 nan 8.240 nan 0.000 0.520 328 P HA 0.252 nan 4.420 nan 0.000 0.263 328 P C -0.332 176.955 177.300 -0.022 0.000 1.821 328 P CA -0.534 62.636 63.100 0.117 0.000 1.186 328 P CB 0.299 32.058 31.700 0.099 0.000 1.623 329 K N 0.629 120.936 120.400 -0.155 0.000 2.472 329 K HA 0.018 4.338 4.320 0.000 0.000 0.280 329 K C 0.408 176.934 176.600 -0.123 0.000 1.028 329 K CA 0.069 56.083 56.287 -0.454 0.000 1.045 329 K CB -0.323 31.729 32.500 -0.747 0.000 0.902 329 K HN 0.162 nan 8.250 nan 0.000 0.478 330 F N -0.733 119.084 119.950 -0.222 0.000 3.079 330 F HA -0.287 4.240 4.527 0.000 0.000 0.274 330 F C 0.566 176.633 175.800 0.446 0.000 0.940 330 F CA 0.677 58.720 58.000 0.072 0.000 0.932 330 F CB -1.504 37.618 39.000 0.203 0.000 0.891 330 F HN 0.541 nan 8.300 nan 0.000 0.722 331 M N 1.049 120.889 119.600 0.399 0.000 2.181 331 M HA 0.428 4.908 4.480 0.000 0.000 0.323 331 M C -0.678 175.947 176.300 0.541 0.000 1.004 331 M CA -0.628 54.940 55.300 0.446 0.000 0.941 331 M CB 1.259 34.052 32.600 0.322 0.000 1.579 331 M HN 0.052 nan 8.290 nan 0.000 0.427 332 D N 3.919 124.652 120.400 0.555 0.000 2.443 332 D HA 0.235 4.875 4.640 0.000 0.000 0.221 332 D C 0.521 176.999 176.300 0.298 0.000 1.097 332 D CA -0.072 54.195 54.000 0.446 0.000 0.865 332 D CB 1.060 42.014 40.800 0.256 0.000 1.034 332 D HN 0.615 nan 8.370 nan 0.000 0.511 333 K N 2.609 123.203 120.400 0.324 0.000 2.148 333 K HA -0.160 4.160 4.320 0.000 0.000 0.204 333 K C 1.672 178.350 176.600 0.130 0.000 1.050 333 K CA 0.778 57.268 56.287 0.338 0.000 0.942 333 K CB 0.228 32.929 32.500 0.335 0.000 0.724 333 K HN 0.275 nan 8.250 nan 0.000 0.446 334 K N 1.006 121.458 120.400 0.087 0.000 2.057 334 K HA -0.123 4.197 4.320 0.000 0.000 0.206 334 K C 2.037 178.613 176.600 -0.039 0.000 1.050 334 K CA 1.919 58.221 56.287 0.025 0.000 0.935 334 K CB 0.027 32.544 32.500 0.030 0.000 0.715 334 K HN 0.219 nan 8.250 nan 0.000 0.439 335 T N -3.986 110.533 114.554 -0.059 0.000 3.044 335 T HA 0.203 4.553 4.350 0.000 0.000 0.255 335 T C 1.275 175.851 174.700 -0.207 0.000 1.073 335 T CA 0.411 62.447 62.100 -0.105 0.000 1.125 335 T CB 0.276 69.090 68.868 -0.090 0.000 0.908 335 T HN 0.362 nan 8.240 nan 0.000 0.480 336 G N 0.837 109.447 108.800 -0.317 0.000 2.142 336 G HA2 -0.148 3.812 3.960 0.000 0.000 0.225 336 G HA3 -0.148 3.812 3.960 0.000 0.000 0.225 336 G C -0.141 174.581 174.900 -0.296 0.000 1.015 336 G CA -0.122 44.507 45.100 -0.786 0.000 0.716 336 G HN 0.733 nan 8.290 nan 0.000 0.508 337 V N 0.857 120.737 119.914 -0.056 0.000 2.435 337 V HA 0.708 4.828 4.120 0.000 0.000 0.290 337 V C 0.536 176.703 176.094 0.122 0.000 1.030 337 V CA -0.349 61.968 62.300 0.027 0.000 0.881 337 V CB 1.717 33.516 31.823 -0.040 0.000 0.983 337 V HN 0.350 nan 8.190 nan 0.000 0.445 338 M N 4.916 124.546 119.600 0.051 0.000 2.036 338 M HA 0.509 4.989 4.480 0.000 0.000 0.337 338 M C -1.148 175.147 176.300 -0.009 0.000 1.012 338 M CA -0.111 55.091 55.300 -0.164 0.000 0.962 338 M CB 1.098 33.291 32.600 -0.679 0.000 1.423 338 M HN 0.646 nan 8.290 nan 0.000 0.405 339 D N 2.912 123.489 120.400 0.294 0.000 2.891 339 D HA 0.224 4.864 4.640 0.000 0.000 0.224 339 D C 0.361 176.891 176.300 0.382 0.000 1.321 339 D CA -0.580 53.605 54.000 0.307 0.000 0.929 339 D CB 1.252 42.122 40.800 0.117 0.000 1.551 339 D HN 0.680 nan 8.370 nan 0.000 0.574 340 I N 0.100 120.772 120.570 0.171 0.000 3.083 340 I HA 0.129 4.299 4.170 0.000 0.000 0.273 340 I C 0.421 176.420 176.117 -0.197 0.000 1.297 340 I CA 0.837 61.882 61.300 -0.424 0.000 1.452 340 I CB 0.132 37.733 38.000 -0.666 0.000 1.078 340 I HN 0.228 nan 8.210 nan 0.000 0.484 341 E N 0.465 120.698 120.200 0.055 0.000 2.548 341 E HA 0.113 4.463 4.350 0.000 0.000 0.206 341 E C 1.458 178.125 176.600 0.112 0.000 1.005 341 E CA -0.180 56.282 56.400 0.103 0.000 0.951 341 E CB 0.555 30.284 29.700 0.048 0.000 1.035 341 E HN 0.330 nan 8.360 nan 0.000 0.470 342 L N 0.539 121.812 121.223 0.084 0.000 2.275 342 L HA -0.030 4.311 4.340 0.000 0.000 0.215 342 L C 0.165 176.784 176.870 -0.417 0.000 1.119 342 L CA 1.120 55.775 54.840 -0.308 0.000 0.790 342 L CB 0.116 41.725 42.059 -0.751 0.000 0.919 342 L HN 0.119 nan 8.230 nan 0.000 0.443 343 W N -0.567 120.841 121.300 0.180 0.000 2.573 343 W HA 0.272 4.932 4.660 0.000 0.000 0.326 343 W C 0.305 176.860 176.519 0.059 0.000 1.049 343 W CA -0.962 56.444 57.345 0.102 0.000 1.220 343 W CB 0.740 30.318 29.460 0.197 0.000 1.373 343 W HN -0.178 nan 8.180 nan 0.000 0.507 344 N N 2.232 120.980 118.700 0.081 0.000 3.111 344 N HA -0.023 4.717 4.740 0.000 0.000 0.302 344 N C 0.757 176.260 175.510 -0.012 0.000 1.317 344 N CA 0.059 53.132 53.050 0.038 0.000 1.151 344 N CB -0.451 38.029 38.487 -0.012 0.000 1.456 344 N HN 0.280 nan 8.380 nan 0.000 0.547 345 Y N 0.344 120.775 120.300 0.218 0.000 2.274 345 Y HA -0.056 4.494 4.550 0.000 0.000 0.290 345 Y C -0.541 175.475 175.900 0.194 0.000 1.145 345 Y CA 1.042 59.271 58.100 0.214 0.000 1.203 345 Y CB -0.973 37.684 38.460 0.329 0.000 0.984 345 Y HN 0.350 nan 8.280 nan 0.000 0.533 346 P HA -0.168 nan 4.420 nan 0.000 0.220 346 P C 1.303 178.674 177.300 0.119 0.000 1.148 346 P CA 2.009 65.216 63.100 0.178 0.000 0.803 346 P CB -0.088 31.692 31.700 0.132 0.000 0.782 347 A N -0.045 122.827 122.820 0.087 0.000 2.070 347 A HA -0.125 4.196 4.320 0.000 0.000 0.220 347 A C 1.813 179.424 177.584 0.046 0.000 1.159 347 A CA 1.261 53.326 52.037 0.047 0.000 0.656 347 A CB -1.360 17.649 19.000 0.015 0.000 0.800 347 A HN 0.392 nan 8.150 nan 0.000 0.453 348 I N -5.199 115.413 120.570 0.070 0.000 3.941 348 I HA 0.530 4.700 4.170 0.000 0.000 0.335 348 I C 0.987 177.169 176.117 0.108 0.000 1.402 348 I CA 0.339 61.677 61.300 0.062 0.000 1.112 348 I CB -0.134 37.885 38.000 0.032 0.000 1.043 348 I HN 0.243 nan 8.210 nan 0.000 0.395 349 G N 1.703 110.576 108.800 0.122 0.000 2.198 349 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 349 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 349 G C -0.229 174.764 174.900 0.156 0.000 1.025 349 G CA 0.389 45.553 45.100 0.107 0.000 0.769 349 G HN 0.672 nan 8.290 nan 0.000 0.507 350 Y N 1.643 122.003 120.300 0.100 0.000 2.491 350 Y HA 0.582 5.132 4.550 0.000 0.000 0.334 350 Y C -0.141 175.829 175.900 0.116 0.000 0.969 350 Y CA -1.240 56.927 58.100 0.110 0.000 1.241 350 Y CB 0.564 39.144 38.460 0.199 0.000 1.105 350 Y HN 0.190 nan 8.280 nan 0.000 0.503 351 N N 6.650 125.238 118.700 -0.186 0.000 2.272 351 N HA 0.478 5.218 4.740 0.000 0.000 0.305 351 N C -1.498 173.857 175.510 -0.259 0.000 1.103 351 N CA -0.640 52.335 53.050 -0.125 0.000 0.791 351 N CB 2.474 40.934 38.487 -0.045 0.000 1.356 351 N HN 0.635 nan 8.380 nan 0.000 0.486 352 L N 2.739 123.882 121.223 -0.134 0.000 2.408 352 L HA 0.350 4.690 4.340 0.000 0.000 0.257 352 L C -1.003 175.839 176.870 -0.048 0.000 1.053 352 L CA -1.097 53.674 54.840 -0.115 0.000 0.922 352 L CB 1.214 43.256 42.059 -0.029 0.000 1.261 352 L HN 0.391 nan 8.230 nan 0.000 0.458 353 P HA -0.132 nan 4.420 nan 0.000 0.229 353 P C 0.475 177.747 177.300 -0.046 0.000 1.160 353 P CA 0.276 63.346 63.100 -0.049 0.000 0.777 353 P CB 0.457 32.122 31.700 -0.059 0.000 0.814 354 Q N 1.238 121.008 119.800 -0.051 0.000 2.247 354 Q HA -0.015 4.326 4.340 0.000 0.000 0.288 354 Q C 0.122 176.105 176.000 -0.029 0.000 1.079 354 Q CA 0.226 55.998 55.803 -0.052 0.000 0.932 354 Q CB 0.353 29.059 28.738 -0.054 0.000 1.133 354 Q HN 0.319 nan 8.270 nan 0.000 0.377 355 Q N 2.755 122.533 119.800 -0.037 0.000 2.396 355 Q HA 0.005 4.345 4.340 0.000 0.000 0.221 355 Q C 0.653 176.634 176.000 -0.032 0.000 1.025 355 Q CA -0.235 55.547 55.803 -0.036 0.000 0.946 355 Q CB 0.714 29.432 28.738 -0.033 0.000 1.224 355 Q HN 0.636 nan 8.270 nan 0.000 0.539 356 K N 0.788 121.154 120.400 -0.057 0.000 2.034 356 K HA -0.282 4.038 4.320 0.000 0.000 0.214 356 K C 1.906 178.514 176.600 0.014 0.000 1.051 356 K CA 1.886 58.139 56.287 -0.057 0.000 0.931 356 K CB -0.313 32.130 32.500 -0.095 0.000 0.715 356 K HN 0.698 nan 8.250 nan 0.000 0.446 357 A N 0.362 123.186 122.820 0.005 0.000 1.908 357 A HA -0.166 4.154 4.320 0.000 0.000 0.218 357 A C 2.180 179.787 177.584 0.039 0.000 1.181 357 A CA 2.255 54.293 52.037 0.002 0.000 0.627 357 A CB -0.654 18.320 19.000 -0.042 0.000 0.818 357 A HN 0.400 nan 8.150 nan 0.000 0.445 358 S N -0.659 115.074 115.700 0.056 0.000 2.383 358 S HA -0.109 4.362 4.470 0.000 0.000 0.227 358 S C 2.025 176.741 174.600 0.193 0.000 1.026 358 S CA 1.097 59.380 58.200 0.138 0.000 0.981 358 S CB -0.283 62.935 63.200 0.030 0.000 0.818 358 S HN 0.591 nan 8.310 nan 0.000 0.472 359 R N 0.715 121.285 120.500 0.116 0.000 2.096 359 R HA -0.005 4.336 4.340 0.000 0.000 0.235 359 R C 2.130 178.526 176.300 0.159 0.000 1.127 359 R CA 1.303 57.491 56.100 0.148 0.000 0.968 359 R CB -0.541 29.828 30.300 0.116 0.000 0.861 359 R HN 0.421 nan 8.270 nan 0.000 0.440 360 I N 0.312 120.949 120.570 0.112 0.000 2.202 360 I HA -0.251 3.919 4.170 0.000 0.000 0.242 360 I C 2.475 178.606 176.117 0.023 0.000 1.091 360 I CA 1.312 62.637 61.300 0.043 0.000 1.368 360 I CB -0.319 37.684 38.000 0.004 0.000 1.058 360 I HN 0.108 nan 8.210 nan 0.000 0.410 361 R N 0.013 120.544 120.500 0.052 0.000 2.096 361 R HA -0.161 4.179 4.340 0.000 0.000 0.235 361 R C 1.535 177.761 176.300 -0.123 0.000 1.127 361 R CA 1.393 57.480 56.100 -0.022 0.000 0.968 361 R CB -0.316 29.992 30.300 0.013 0.000 0.861 361 R HN 0.335 nan 8.270 nan 0.000 0.440 362 Y N -0.497 119.829 120.300 0.044 0.000 2.470 362 Y HA 0.023 4.573 4.550 0.000 0.000 0.302 362 Y C 0.164 176.162 175.900 0.162 0.000 1.194 362 Y CA 0.384 58.532 58.100 0.079 0.000 1.271 362 Y CB -0.577 37.916 38.460 0.056 0.000 1.092 362 Y HN 0.258 nan 8.280 nan 0.000 0.513 363 H N -1.405 117.702 119.070 0.062 0.000 3.080 363 H HA -0.257 4.299 4.556 0.000 0.000 0.254 363 H C 1.637 177.022 175.328 0.094 0.000 1.179 363 H CA 0.811 56.889 56.048 0.050 0.000 1.144 363 H CB -0.543 29.233 29.762 0.023 0.000 1.261 363 H HN 0.414 nan 8.280 nan 0.000 0.333 364 E N -0.128 120.229 120.200 0.263 0.000 2.166 364 E HA 0.228 4.578 4.350 0.000 0.000 0.192 364 E C 0.159 176.958 176.600 0.332 0.000 0.967 364 E CA 0.881 57.443 56.400 0.271 0.000 0.840 364 E CB 0.633 30.475 29.700 0.236 0.000 0.795 364 E HN 0.228 nan 8.360 nan 0.000 0.470 365 S N -0.385 115.470 115.700 0.258 0.000 2.536 365 S HA 0.733 5.203 4.470 0.000 0.000 0.287 365 S C -1.254 173.328 174.600 -0.030 0.000 1.101 365 S CA -0.794 57.600 58.200 0.322 0.000 0.950 365 S CB 0.507 64.019 63.200 0.520 0.000 1.056 365 S HN 0.311 nan 8.310 nan 0.000 0.481 366 L N 0.686 121.704 121.223 -0.341 0.000 2.720 366 L HA 0.675 5.015 4.340 0.000 0.000 0.261 366 L C -1.269 175.337 176.870 -0.441 0.000 1.046 366 L CA -1.248 53.308 54.840 -0.473 0.000 0.886 366 L CB 1.698 43.547 42.059 -0.350 0.000 1.493 366 L HN 0.529 nan 8.230 nan 0.000 0.407 367 M N 1.366 120.711 119.600 -0.425 0.000 2.211 367 M HA 0.301 4.781 4.480 0.000 0.000 0.356 367 M C 0.460 176.735 176.300 -0.042 0.000 1.216 367 M CA 0.246 55.468 55.300 -0.129 0.000 1.134 367 M CB 1.344 33.869 32.600 -0.125 0.000 1.564 367 M HN 0.948 nan 8.290 nan 0.000 0.463 368 T N -2.317 112.291 114.554 0.089 0.000 2.992 368 T HA 0.157 4.507 4.350 0.000 0.000 0.255 368 T C -0.085 174.739 174.700 0.207 0.000 0.938 368 T CA -0.088 62.083 62.100 0.117 0.000 0.895 368 T CB 0.182 69.146 68.868 0.160 0.000 1.221 368 T HN 0.746 nan 8.240 nan 0.000 0.512 369 H N 0.457 119.559 119.070 0.054 0.000 2.996 369 H HA 0.752 5.308 4.556 0.000 0.000 0.368 369 H C -1.560 173.667 175.328 -0.169 0.000 1.185 369 H CA -0.273 55.771 56.048 -0.007 0.000 1.160 369 H CB 1.890 31.665 29.762 0.021 0.000 1.820 369 H HN 0.391 nan 8.280 nan 0.000 0.547 370 A N 4.787 127.225 122.820 -0.637 0.000 2.317 370 A HA 0.753 5.073 4.320 0.000 0.000 0.327 370 A C -0.808 176.089 177.584 -1.145 0.000 1.178 370 A CA -0.557 50.961 52.037 -0.866 0.000 0.817 370 A CB 0.557 19.175 19.000 -0.637 0.000 1.189 370 A HN 0.708 nan 8.150 nan 0.000 0.489 371 M N 0.625 119.500 119.600 -1.208 0.000 3.053 371 M HA 0.576 5.056 4.480 0.000 0.000 0.281 371 M C -1.703 174.284 176.300 -0.521 0.000 1.304 371 M CA -0.746 54.031 55.300 -0.872 0.000 0.767 371 M CB 1.984 34.091 32.600 -0.820 0.000 1.730 371 M HN 0.530 nan 8.290 nan 0.000 0.437 372 L N 1.241 122.410 121.223 -0.091 0.000 2.409 372 L HA 0.603 4.943 4.340 0.000 0.000 0.272 372 L C -1.518 175.468 176.870 0.194 0.000 0.980 372 L CA -0.175 54.732 54.840 0.111 0.000 0.826 372 L CB 1.577 43.656 42.059 0.034 0.000 1.268 372 L HN 0.523 nan 8.230 nan 0.000 0.407 373 I N 4.189 124.855 120.570 0.161 0.000 2.352 373 I HA 0.239 4.409 4.170 0.000 0.000 0.290 373 I C 0.764 176.864 176.117 -0.029 0.000 1.036 373 I CA 0.123 61.399 61.300 -0.040 0.000 1.336 373 I CB 1.321 39.166 38.000 -0.258 0.000 1.407 373 I HN 0.808 nan 8.210 nan 0.000 0.497 374 T N 0.854 115.368 114.554 -0.067 0.000 3.040 374 T HA 0.488 4.838 4.350 0.000 0.000 0.266 374 T C 0.351 174.987 174.700 -0.107 0.000 1.005 374 T CA -0.230 61.833 62.100 -0.062 0.000 0.906 374 T CB 0.491 69.331 68.868 -0.046 0.000 1.082 374 T HN 0.779 nan 8.240 nan 0.000 0.531 375 G N 0.213 108.913 108.800 -0.166 0.000 2.466 375 G HA2 0.514 4.474 3.960 0.000 0.000 0.291 375 G HA3 0.514 4.474 3.960 0.000 0.000 0.291 375 G C -1.217 173.572 174.900 -0.185 0.000 1.460 375 G CA -0.208 44.785 45.100 -0.179 0.000 0.791 375 G HN 1.049 nan 8.290 nan 0.000 0.505 376 C N -1.296 117.985 119.300 -0.031 0.000 3.321 376 C HA 0.886 5.346 4.460 0.000 0.000 0.329 376 C C -1.125 173.991 174.990 0.209 0.000 1.394 376 C CA -1.113 57.911 59.018 0.011 0.000 1.291 376 C CB 1.075 28.703 27.740 -0.187 0.000 1.606 376 C HN 1.270 nan 8.230 nan 0.000 0.463 377 H N 0.168 119.252 119.070 0.023 0.000 2.708 377 H HA 0.694 5.250 4.556 0.000 0.000 0.320 377 H C -0.923 174.345 175.328 -0.099 0.000 0.991 377 H CA -0.229 55.810 56.048 -0.015 0.000 1.243 377 H CB 1.381 31.102 29.762 -0.068 0.000 1.446 377 H HN 0.751 nan 8.280 nan 0.000 0.502 378 V N 5.162 124.870 119.914 -0.343 0.000 2.385 378 V HA 0.029 4.149 4.120 0.000 0.000 0.269 378 V C 0.305 176.194 176.094 -0.342 0.000 1.043 378 V CA -0.655 61.485 62.300 -0.267 0.000 0.906 378 V CB 0.780 32.496 31.823 -0.179 0.000 0.995 378 V HN 0.861 nan 8.190 nan 0.000 0.467 379 D N 3.898 124.181 120.400 -0.197 0.000 2.487 379 D HA 0.012 4.652 4.640 0.000 0.000 0.243 379 D C 1.116 177.345 176.300 -0.119 0.000 1.154 379 D CA 0.143 54.064 54.000 -0.132 0.000 0.876 379 D CB 1.100 41.868 40.800 -0.053 0.000 1.161 379 D HN 0.626 nan 8.370 nan 0.000 0.478 380 E N 1.436 121.572 120.200 -0.107 0.000 2.049 380 E HA -0.192 4.158 4.350 0.000 0.000 0.198 380 E C 1.904 178.474 176.600 -0.050 0.000 1.007 380 E CA 1.879 58.233 56.400 -0.076 0.000 0.809 380 E CB -0.350 29.320 29.700 -0.050 0.000 0.749 380 E HN 0.518 nan 8.360 nan 0.000 0.450 381 T N 0.064 114.597 114.554 -0.036 0.000 2.770 381 T HA -0.115 4.235 4.350 0.000 0.000 0.263 381 T C 2.034 176.719 174.700 -0.025 0.000 1.039 381 T CA 1.623 63.707 62.100 -0.025 0.000 1.142 381 T CB -0.351 68.506 68.868 -0.017 0.000 0.868 381 T HN 0.340 nan 8.240 nan 0.000 0.435 382 S N 0.618 116.302 115.700 -0.028 0.000 2.501 382 S HA 0.140 4.610 4.470 0.000 0.000 0.220 382 S C 1.077 175.660 174.600 -0.028 0.000 0.997 382 S CA 0.608 58.795 58.200 -0.023 0.000 0.919 382 S CB -0.354 62.835 63.200 -0.017 0.000 0.778 382 S HN 0.499 nan 8.310 nan 0.000 0.523 383 K N 0.173 120.547 120.400 -0.043 0.000 3.069 383 K HA -0.138 4.182 4.320 0.000 0.000 0.267 383 K C -1.044 175.529 176.600 -0.045 0.000 1.082 383 K CA 0.554 56.811 56.287 -0.049 0.000 0.782 383 K CB -1.809 30.670 32.500 -0.035 0.000 1.230 383 K HN 0.586 nan 8.250 nan 0.000 0.488 384 L N 0.592 121.786 121.223 -0.049 0.000 2.370 384 L HA 0.601 4.941 4.340 0.000 0.000 0.266 384 L C -2.141 174.687 176.870 -0.071 0.000 1.002 384 L CA -2.461 52.355 54.840 -0.039 0.000 0.818 384 L CB 1.827 43.878 42.059 -0.014 0.000 1.325 384 L HN -0.046 nan 8.230 nan 0.000 0.418 385 P HA 0.129 nan 4.420 nan 0.000 0.276 385 P C -0.002 177.200 177.300 -0.165 0.000 1.230 385 P CA -0.142 62.842 63.100 -0.193 0.000 0.776 385 P CB 1.384 32.897 31.700 -0.312 0.000 0.888 386 L N 2.291 123.421 121.223 -0.156 0.000 2.425 386 L HA 0.225 4.565 4.340 0.000 0.000 0.215 386 L C 1.293 178.103 176.870 -0.100 0.000 1.065 386 L CA 0.490 55.285 54.840 -0.073 0.000 0.842 386 L CB -0.138 41.919 42.059 -0.003 0.000 1.033 386 L HN 0.504 nan 8.230 nan 0.000 0.474 387 R N -1.730 118.642 120.500 -0.213 0.000 2.716 387 R HA 0.490 4.830 4.340 0.000 0.000 0.271 387 R C -1.973 174.149 176.300 -0.296 0.000 1.028 387 R CA -0.822 55.205 56.100 -0.121 0.000 0.883 387 R CB 1.102 31.442 30.300 0.066 0.000 1.250 387 R HN -0.273 nan 8.270 nan 0.000 0.465 388 Y N -0.149 120.220 120.300 0.115 0.000 2.499 388 Y HA 0.504 5.054 4.550 0.000 0.000 0.347 388 Y C -0.049 175.738 175.900 -0.189 0.000 0.987 388 Y CA -1.085 56.966 58.100 -0.082 0.000 1.044 388 Y CB 2.289 40.588 38.460 -0.268 0.000 1.245 388 Y HN 0.438 nan 8.280 nan 0.000 0.461 389 R N 1.897 122.113 120.500 -0.473 0.000 2.229 389 R HA 0.666 5.007 4.340 0.000 0.000 0.328 389 R C -1.844 174.322 176.300 -0.223 0.000 1.009 389 R CA -0.384 55.297 56.100 -0.698 0.000 0.864 389 R CB 0.572 30.094 30.300 -1.297 0.000 1.085 389 R HN 0.582 nan 8.270 nan 0.000 0.453 390 V N 4.516 124.405 119.914 -0.041 0.000 2.417 390 V HA 0.212 4.332 4.120 0.000 0.000 0.291 390 V C -0.200 175.936 176.094 0.069 0.000 1.024 390 V CA -0.691 61.651 62.300 0.071 0.000 0.861 390 V CB 1.532 33.462 31.823 0.178 0.000 0.985 390 V HN 0.776 nan 8.190 nan 0.000 0.436 391 E N 4.547 124.766 120.200 0.032 0.000 2.130 391 E HA 0.253 4.603 4.350 0.000 0.000 0.284 391 E C -0.508 176.040 176.600 -0.088 0.000 1.018 391 E CA -0.407 55.997 56.400 0.007 0.000 0.817 391 E CB 0.785 30.490 29.700 0.009 0.000 1.078 391 E HN 0.679 nan 8.360 nan 0.000 0.396 392 N N 1.487 120.109 118.700 -0.130 0.000 2.478 392 N HA 0.200 4.940 4.740 0.000 0.000 0.275 392 N C -0.744 174.621 175.510 -0.242 0.000 1.221 392 N CA -0.375 52.450 53.050 -0.375 0.000 0.979 392 N CB 1.529 39.622 38.487 -0.657 0.000 1.202 392 N HN 0.414 nan 8.380 nan 0.000 0.564 393 S N 0.023 115.509 115.700 -0.356 0.000 2.499 393 S HA 0.292 4.762 4.470 0.000 0.000 0.238 393 S C -0.422 174.175 174.600 -0.005 0.000 1.205 393 S CA -0.712 57.391 58.200 -0.161 0.000 1.203 393 S CB -0.519 62.556 63.200 -0.208 0.000 0.954 393 S HN 0.532 nan 8.310 nan 0.000 0.484 394 W N 1.884 123.160 121.300 -0.041 0.000 2.926 394 W HA 0.592 5.252 4.660 0.000 0.000 0.419 394 W C 1.032 177.546 176.519 -0.007 0.000 0.993 394 W CA -0.475 56.846 57.345 -0.042 0.000 2.025 394 W CB -0.376 29.085 29.460 0.001 0.000 1.152 394 W HN 0.785 nan 8.180 nan 0.000 0.659 395 G N 1.573 110.483 108.800 0.183 0.000 2.730 395 G HA2 -0.288 3.672 3.960 0.000 0.000 0.686 395 G HA3 -0.288 3.672 3.960 0.000 0.000 0.686 395 G C 0.826 175.807 174.900 0.135 0.000 1.343 395 G CA -0.196 44.980 45.100 0.128 0.000 0.826 395 G HN 0.228 nan 8.290 nan 0.000 0.582 396 K N -0.746 119.713 120.400 0.098 0.000 2.442 396 K HA 0.010 4.330 4.320 0.000 0.000 0.198 396 K C 0.865 177.514 176.600 0.082 0.000 1.042 396 K CA 1.739 58.077 56.287 0.086 0.000 0.958 396 K CB 0.189 32.728 32.500 0.065 0.000 0.766 396 K HN 0.354 nan 8.250 nan 0.000 0.474 397 D N 1.026 121.479 120.400 0.087 0.000 2.354 397 D HA -0.005 4.635 4.640 0.000 0.000 0.209 397 D C 0.212 176.569 176.300 0.095 0.000 1.015 397 D CA 0.346 54.389 54.000 0.072 0.000 0.867 397 D CB 0.433 41.266 40.800 0.055 0.000 0.933 397 D HN 0.136 nan 8.370 nan 0.000 0.520 398 S N -0.503 115.296 115.700 0.165 0.000 2.584 398 S HA 0.470 4.940 4.470 0.000 0.000 0.273 398 S C 0.990 175.682 174.600 0.155 0.000 1.311 398 S CA 0.293 58.646 58.200 0.254 0.000 1.034 398 S CB 0.729 64.228 63.200 0.499 0.000 0.939 398 S HN 0.402 nan 8.310 nan 0.000 0.513 399 G N 3.837 112.622 108.800 -0.025 0.000 2.582 399 G HA2 -0.281 3.679 3.960 0.000 0.000 0.288 399 G HA3 -0.281 3.679 3.960 0.000 0.000 0.288 399 G C -0.267 174.519 174.900 -0.190 0.000 1.247 399 G CA 0.487 45.323 45.100 -0.440 0.000 0.972 399 G HN 0.868 nan 8.290 nan 0.000 0.557 400 K N 1.357 121.648 120.400 -0.181 0.000 2.354 400 K HA 0.408 4.728 4.320 0.000 0.000 0.257 400 K C -0.226 176.368 176.600 -0.011 0.000 1.062 400 K CA 0.245 56.490 56.287 -0.070 0.000 0.971 400 K CB 0.003 32.468 32.500 -0.059 0.000 1.305 400 K HN 0.504 nan 8.250 nan 0.000 0.449 401 D N 3.455 123.863 120.400 0.013 0.000 2.772 401 D HA -0.197 4.443 4.640 0.000 0.000 0.233 401 D C 0.689 177.028 176.300 0.066 0.000 1.143 401 D CA 1.592 55.616 54.000 0.040 0.000 0.700 401 D CB -1.170 39.653 40.800 0.038 0.000 1.076 401 D HN 1.065 nan 8.370 nan 0.000 0.430 402 G N -1.427 107.427 108.800 0.090 0.000 2.225 402 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 402 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 402 G C 0.324 175.343 174.900 0.198 0.000 0.988 402 G CA 0.469 45.661 45.100 0.153 0.000 0.625 402 G HN 0.481 nan 8.290 nan 0.000 0.527 403 L N -0.292 121.011 121.223 0.134 0.000 2.334 403 L HA 0.789 5.129 4.340 0.000 0.000 0.275 403 L C 0.003 176.946 176.870 0.121 0.000 1.036 403 L CA -1.343 53.597 54.840 0.166 0.000 0.807 403 L CB 1.190 43.303 42.059 0.089 0.000 1.231 403 L HN 0.034 nan 8.230 nan 0.000 0.438 404 Y N 0.559 120.871 120.300 0.020 0.000 2.562 404 Y HA 0.600 5.150 4.550 0.000 0.000 0.343 404 Y C -0.210 175.728 175.900 0.064 0.000 1.025 404 Y CA -0.856 57.266 58.100 0.037 0.000 1.082 404 Y CB 2.262 40.728 38.460 0.009 0.000 1.264 404 Y HN 0.174 nan 8.280 nan 0.000 0.478 405 V N 4.828 124.864 119.914 0.204 0.000 2.540 405 V HA 0.646 4.766 4.120 0.000 0.000 0.302 405 V C -1.126 175.070 176.094 0.170 0.000 1.035 405 V CA -0.717 61.725 62.300 0.236 0.000 0.873 405 V CB 1.432 33.412 31.823 0.261 0.000 0.992 405 V HN 0.831 nan 8.190 nan 0.000 0.428 406 M N 6.806 126.519 119.600 0.187 0.000 2.321 406 M HA 0.596 5.076 4.480 0.000 0.000 0.315 406 M C -0.039 176.413 176.300 0.254 0.000 1.052 406 M CA -0.291 55.099 55.300 0.150 0.000 0.936 406 M CB 2.048 34.731 32.600 0.138 0.000 1.639 406 M HN 0.852 nan 8.290 nan 0.000 0.433 407 T N 0.749 115.453 114.554 0.250 0.000 2.813 407 T HA 0.131 4.481 4.350 0.000 0.000 0.297 407 T C 0.673 175.590 174.700 0.361 0.000 1.036 407 T CA -0.242 62.006 62.100 0.246 0.000 1.044 407 T CB 1.208 70.197 68.868 0.202 0.000 0.993 407 T HN 0.852 nan 8.240 nan 0.000 0.535 408 Q N 0.904 120.866 119.800 0.270 0.000 2.084 408 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 408 Q C 2.099 178.303 176.000 0.341 0.000 0.978 408 Q CA 1.958 57.975 55.803 0.356 0.000 0.844 408 Q CB -0.452 28.402 28.738 0.193 0.000 0.898 408 Q HN 0.772 nan 8.270 nan 0.000 0.426 409 K N -0.811 119.729 120.400 0.234 0.000 2.097 409 K HA -0.180 4.140 4.320 0.000 0.000 0.206 409 K C 1.901 178.612 176.600 0.185 0.000 1.049 409 K CA 1.515 57.901 56.287 0.165 0.000 0.933 409 K CB -0.892 31.674 32.500 0.110 0.000 0.717 409 K HN 0.423 nan 8.250 nan 0.000 0.442 410 Y N -0.200 120.212 120.300 0.187 0.000 2.145 410 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 410 Y C 1.926 177.955 175.900 0.214 0.000 1.145 410 Y CA 2.034 60.273 58.100 0.231 0.000 1.148 410 Y CB -0.576 38.038 38.460 0.256 0.000 0.981 410 Y HN 0.159 nan 8.280 nan 0.000 0.507 411 F N 1.332 121.448 119.950 0.276 0.000 2.126 411 F HA -0.218 4.310 4.527 0.000 0.000 0.299 411 F C 2.096 177.859 175.800 -0.061 0.000 1.096 411 F CA 2.305 60.350 58.000 0.076 0.000 1.255 411 F CB -0.523 38.470 39.000 -0.011 0.000 0.997 411 F HN 0.169 nan 8.300 nan 0.000 0.479 412 E N -0.571 119.558 120.200 -0.117 0.000 2.106 412 E HA -0.168 4.183 4.350 0.000 0.000 0.192 412 E C 1.972 178.364 176.600 -0.347 0.000 0.984 412 E CA 1.305 57.556 56.400 -0.249 0.000 0.806 412 E CB -0.083 29.582 29.700 -0.059 0.000 0.750 412 E HN 0.474 nan 8.360 nan 0.000 0.458 413 E N -0.587 119.415 120.200 -0.329 0.000 2.201 413 E HA -0.001 4.349 4.350 0.000 0.000 0.193 413 E C 0.847 176.914 176.600 -0.888 0.000 0.957 413 E CA 0.689 56.791 56.400 -0.498 0.000 0.858 413 E CB 0.265 29.777 29.700 -0.313 0.000 0.816 413 E HN 0.350 nan 8.360 nan 0.000 0.475 414 Y N -0.680 119.255 120.300 -0.608 0.000 2.557 414 Y HA 0.224 4.774 4.550 0.000 0.000 0.247 414 Y C 0.473 176.042 175.900 -0.551 0.000 1.164 414 Y CA -0.455 57.280 58.100 -0.607 0.000 1.218 414 Y CB 0.767 38.841 38.460 -0.644 0.000 1.210 414 Y HN -0.086 nan 8.280 nan 0.000 0.529 415 C N -0.488 118.458 119.300 -0.590 0.000 2.595 415 C HA 0.496 4.956 4.460 0.000 0.000 0.338 415 C C 0.628 175.149 174.990 -0.782 0.000 1.219 415 C CA -0.285 58.539 59.018 -0.323 0.000 1.811 415 C CB 0.781 28.474 27.740 -0.079 0.000 2.313 415 C HN 0.447 nan 8.230 nan 0.000 0.499 416 F N -0.785 119.126 119.950 -0.065 0.000 2.411 416 F HA 0.276 4.803 4.527 0.000 0.000 0.286 416 F C 0.608 176.346 175.800 -0.102 0.000 0.858 416 F CA -0.166 57.759 58.000 -0.124 0.000 1.080 416 F CB -0.138 38.798 39.000 -0.106 0.000 0.961 416 F HN 0.478 nan 8.300 nan 0.000 0.742 417 Q N 2.474 122.398 119.800 0.206 0.000 2.309 417 Q HA 0.655 4.995 4.340 0.000 0.000 0.264 417 Q C -0.982 175.185 176.000 0.278 0.000 1.008 417 Q CA -0.700 55.200 55.803 0.162 0.000 0.853 417 Q CB 2.498 31.308 28.738 0.119 0.000 1.314 417 Q HN 0.474 nan 8.270 nan 0.000 0.448 418 I N -0.547 120.171 120.570 0.247 0.000 2.934 418 I HA 0.709 4.879 4.170 0.000 0.000 0.306 418 I C -1.295 174.930 176.117 0.181 0.000 1.110 418 I CA -1.212 60.248 61.300 0.267 0.000 1.019 418 I CB 2.315 40.443 38.000 0.214 0.000 1.227 418 I HN 0.305 nan 8.210 nan 0.000 0.434 419 V N 4.586 124.565 119.914 0.109 0.000 2.487 419 V HA 0.668 4.788 4.120 0.000 0.000 0.298 419 V C 0.073 176.113 176.094 -0.090 0.000 1.028 419 V CA -0.419 61.810 62.300 -0.117 0.000 0.860 419 V CB 1.566 33.051 31.823 -0.562 0.000 0.991 419 V HN 0.733 nan 8.190 nan 0.000 0.427 420 V N 0.805 120.667 119.914 -0.087 0.000 3.158 420 V HA 0.745 4.865 4.120 0.000 0.000 0.311 420 V C -0.975 175.071 176.094 -0.080 0.000 1.181 420 V CA -0.947 61.322 62.300 -0.053 0.000 1.054 420 V CB 2.475 34.294 31.823 -0.007 0.000 1.085 420 V HN 0.633 nan 8.190 nan 0.000 0.446 421 D N 0.543 120.913 120.400 -0.050 0.000 2.210 421 D HA 0.382 5.022 4.640 0.000 0.000 0.249 421 D C 1.032 177.296 176.300 -0.059 0.000 1.078 421 D CA -0.048 53.920 54.000 -0.054 0.000 0.875 421 D CB 2.427 43.212 40.800 -0.024 0.000 1.175 421 D HN 0.743 nan 8.370 nan 0.000 0.440 422 I N 2.339 122.853 120.570 -0.093 0.000 2.315 422 I HA -0.328 3.842 4.170 0.000 0.000 0.251 422 I C 1.338 177.446 176.117 -0.016 0.000 1.125 422 I CA 1.266 62.516 61.300 -0.084 0.000 1.392 422 I CB 0.174 38.101 38.000 -0.122 0.000 1.065 422 I HN 0.232 nan 8.210 nan 0.000 0.424 423 N N 0.900 119.593 118.700 -0.012 0.000 2.550 423 N HA -0.129 4.611 4.740 0.000 0.000 0.186 423 N C 1.248 176.764 175.510 0.010 0.000 1.110 423 N CA 0.821 53.873 53.050 0.004 0.000 0.912 423 N CB -0.134 38.353 38.487 0.001 0.000 0.968 423 N HN 0.598 nan 8.380 nan 0.000 0.448 424 E N 0.034 120.239 120.200 0.007 0.000 2.442 424 E HA 0.100 4.450 4.350 0.000 0.000 0.195 424 E C 0.211 176.827 176.600 0.027 0.000 1.030 424 E CA 0.012 56.420 56.400 0.014 0.000 0.869 424 E CB 0.422 30.128 29.700 0.009 0.000 0.857 424 E HN 0.276 nan 8.360 nan 0.000 0.505 425 L N 1.977 123.222 121.223 0.037 0.000 2.418 425 L HA 0.253 4.593 4.340 0.000 0.000 0.265 425 L C -2.122 174.781 176.870 0.054 0.000 1.143 425 L CA -2.151 52.725 54.840 0.060 0.000 0.809 425 L CB 0.162 42.281 42.059 0.099 0.000 1.124 425 L HN -0.236 nan 8.230 nan 0.000 0.456 426 P HA 0.027 nan 4.420 nan 0.000 0.269 426 P C 0.025 177.355 177.300 0.051 0.000 1.209 426 P CA -0.399 62.727 63.100 0.043 0.000 0.776 426 P CB 0.524 32.247 31.700 0.039 0.000 0.876 427 K N 3.573 123.998 120.400 0.042 0.000 2.218 427 K HA -0.224 4.096 4.320 0.000 0.000 0.205 427 K C 1.235 177.864 176.600 0.048 0.000 1.046 427 K CA 1.575 57.889 56.287 0.045 0.000 0.933 427 K CB -0.264 32.257 32.500 0.034 0.000 0.728 427 K HN 0.431 nan 8.250 nan 0.000 0.454 428 E N 1.611 121.836 120.200 0.040 0.000 2.204 428 E HA -0.173 4.177 4.350 0.000 0.000 0.194 428 E C 2.068 178.693 176.600 0.041 0.000 0.989 428 E CA 0.978 57.399 56.400 0.035 0.000 0.824 428 E CB -0.362 29.355 29.700 0.027 0.000 0.756 428 E HN 0.476 nan 8.360 nan 0.000 0.477 429 L N 0.508 121.767 121.223 0.061 0.000 2.168 429 L HA 0.107 4.447 4.340 0.000 0.000 0.203 429 L C 2.762 179.723 176.870 0.151 0.000 1.078 429 L CA 0.736 55.626 54.840 0.083 0.000 0.780 429 L CB -0.505 41.616 42.059 0.103 0.000 0.939 429 L HN 0.125 nan 8.230 nan 0.000 0.451 430 A N 0.048 122.966 122.820 0.163 0.000 1.940 430 A HA -0.209 4.111 4.320 0.000 0.000 0.219 430 A C 2.491 180.195 177.584 0.199 0.000 1.176 430 A CA 2.111 54.280 52.037 0.220 0.000 0.631 430 A CB -0.619 18.457 19.000 0.126 0.000 0.814 430 A HN 0.387 nan 8.150 nan 0.000 0.446 431 S N 0.189 115.953 115.700 0.105 0.000 2.374 431 S HA -0.197 4.273 4.470 0.000 0.000 0.227 431 S C 1.954 176.575 174.600 0.036 0.000 1.037 431 S CA 1.567 59.806 58.200 0.064 0.000 1.024 431 S CB -0.252 62.968 63.200 0.034 0.000 0.861 431 S HN 0.527 nan 8.310 nan 0.000 0.456 432 K N 0.688 121.073 120.400 -0.025 0.000 2.160 432 K HA -0.071 4.249 4.320 0.000 0.000 0.206 432 K C 1.607 178.074 176.600 -0.221 0.000 1.047 432 K CA 1.305 57.489 56.287 -0.171 0.000 0.930 432 K CB -0.608 31.702 32.500 -0.317 0.000 0.720 432 K HN 0.435 nan 8.250 nan 0.000 0.450 433 F N 0.713 120.675 119.950 0.020 0.000 2.219 433 F HA -0.083 4.445 4.527 0.000 0.000 0.294 433 F C 2.623 178.430 175.800 0.011 0.000 1.086 433 F CA 1.494 59.504 58.000 0.016 0.000 1.330 433 F CB -0.835 38.178 39.000 0.021 0.000 1.047 433 F HN 0.084 nan 8.300 nan 0.000 0.495 434 T N -3.644 111.031 114.554 0.202 0.000 3.067 434 T HA -0.021 4.329 4.350 0.000 0.000 0.257 434 T C 2.102 176.841 174.700 0.065 0.000 1.105 434 T CA 0.765 62.933 62.100 0.113 0.000 1.104 434 T CB -0.442 68.482 68.868 0.093 0.000 0.925 434 T HN 0.156 nan 8.240 nan 0.000 0.498 435 S N 1.789 117.519 115.700 0.049 0.000 2.482 435 S HA 0.255 4.725 4.470 0.000 0.000 0.226 435 S C 1.230 175.840 174.600 0.017 0.000 1.048 435 S CA 1.740 59.954 58.200 0.022 0.000 1.158 435 S CB -1.238 61.963 63.200 0.001 0.000 1.130 435 S HN 1.775 nan 8.310 nan 0.000 0.413 436 G N -0.312 108.493 108.800 0.008 0.000 3.014 436 G HA2 0.283 4.243 3.960 0.000 0.000 0.683 436 G HA3 0.283 4.243 3.960 0.000 0.000 0.683 436 G C -0.538 174.359 174.900 -0.006 0.000 1.271 436 G CA -0.232 44.871 45.100 0.005 0.000 0.843 436 G HN 0.682 nan 8.290 nan 0.000 0.612 437 K N -0.801 119.593 120.400 -0.011 0.000 3.239 437 K HA -0.126 4.194 4.320 0.000 0.000 0.270 437 K C 0.135 176.720 176.600 -0.025 0.000 1.049 437 K CA 1.428 57.705 56.287 -0.017 0.000 0.769 437 K CB -0.656 31.837 32.500 -0.013 0.000 1.305 437 K HN 0.709 nan 8.250 nan 0.000 0.469 438 E N 1.185 121.363 120.200 -0.037 0.000 2.073 438 E HA 0.151 4.501 4.350 0.000 0.000 0.269 438 E C -0.628 175.940 176.600 -0.053 0.000 0.917 438 E CA -0.341 56.027 56.400 -0.054 0.000 0.757 438 E CB 0.831 30.479 29.700 -0.086 0.000 1.111 438 E HN 0.215 nan 8.360 nan 0.000 0.410 439 E N 5.246 125.418 120.200 -0.046 0.000 2.180 439 E HA 0.184 4.534 4.350 0.000 0.000 0.283 439 E C -1.999 174.566 176.600 -0.059 0.000 1.061 439 E CA -1.726 54.647 56.400 -0.046 0.000 0.861 439 E CB 0.841 30.518 29.700 -0.037 0.000 1.056 439 E HN 0.251 nan 8.360 nan 0.000 0.407 440 P HA 0.104 nan 4.420 nan 0.000 0.272 440 P C -0.210 177.037 177.300 -0.088 0.000 1.223 440 P CA -0.028 63.024 63.100 -0.080 0.000 0.784 440 P CB 0.874 32.526 31.700 -0.080 0.000 0.923 441 I N 1.671 122.172 120.570 -0.113 0.000 2.379 441 I HA 0.073 4.243 4.170 0.000 0.000 0.290 441 I C 0.279 176.300 176.117 -0.160 0.000 1.063 441 I CA -0.577 60.637 61.300 -0.143 0.000 1.351 441 I CB 0.827 38.689 38.000 -0.231 0.000 1.410 441 I HN 0.009 nan 8.210 nan 0.000 0.505 442 V N 8.093 127.930 119.914 -0.129 0.000 2.406 442 V HA 0.320 4.441 4.120 0.000 0.000 0.272 442 V C 0.334 176.338 176.094 -0.149 0.000 1.043 442 V CA -0.400 61.820 62.300 -0.133 0.000 0.915 442 V CB 0.907 32.663 31.823 -0.111 0.000 0.988 442 V HN 0.485 nan 8.190 nan 0.000 0.466 443 L N 6.579 127.699 121.223 -0.172 0.000 2.334 443 L HA 0.567 4.907 4.340 0.000 0.000 0.270 443 L C -2.324 174.369 176.870 -0.295 0.000 1.018 443 L CA -2.090 52.637 54.840 -0.188 0.000 0.811 443 L CB 1.832 43.805 42.059 -0.143 0.000 1.271 443 L HN 0.385 nan 8.230 nan 0.000 0.443 444 P HA 0.063 nan 4.420 nan 0.000 0.271 444 P C 0.861 177.663 177.300 -0.830 0.000 1.233 444 P CA -0.160 62.416 63.100 -0.873 0.000 0.789 444 P CB 0.884 31.651 31.700 -1.554 0.000 0.951 445 I N 0.769 120.814 120.570 -0.875 0.000 2.423 445 I HA -0.178 3.993 4.170 0.000 0.000 0.254 445 I C 0.809 176.632 176.117 -0.490 0.000 1.151 445 I CA 1.241 62.238 61.300 -0.505 0.000 1.421 445 I CB -0.092 37.729 38.000 -0.299 0.000 1.079 445 I HN 0.461 nan 8.210 nan 0.000 0.431 446 W N 0.796 121.783 121.300 -0.523 0.000 3.405 446 W HA 0.320 4.979 4.660 -0.000 0.000 0.300 446 W C 0.379 176.755 176.519 -0.238 0.000 1.286 446 W CA -1.146 55.877 57.345 -0.538 0.000 1.762 446 W CB -1.650 27.352 29.460 -0.764 0.000 1.087 446 W HN 0.008 nan 8.180 nan 0.000 0.703 447 D N 2.545 122.837 120.400 -0.179 0.000 2.472 447 D HA -0.057 4.583 4.640 0.000 0.000 0.237 447 D C -0.592 175.682 176.300 -0.045 0.000 1.141 447 D CA -0.632 53.327 54.000 -0.068 0.000 0.875 447 D CB 1.365 42.101 40.800 -0.108 0.000 1.192 447 D HN -0.151 nan 8.370 nan 0.000 0.450 448 P HA -0.116 nan 4.420 nan 0.000 0.222 448 P C 0.257 177.431 177.300 -0.210 0.000 1.147 448 P CA 0.792 63.795 63.100 -0.161 0.000 0.790 448 P CB 0.179 31.752 31.700 -0.212 0.000 0.780 449 M N 0.470 119.972 119.600 -0.162 0.000 3.690 449 M HA 0.278 4.758 4.480 0.000 0.000 0.209 449 M C 0.992 177.308 176.300 0.027 0.000 1.403 449 M CA -0.205 54.994 55.300 -0.169 0.000 1.621 449 M CB -0.426 32.083 32.600 -0.152 0.000 1.056 449 M HN -0.140 nan 8.290 nan 0.000 0.593 450 G N 0.334 109.131 108.800 -0.005 0.000 3.247 450 G HA2 0.737 4.697 3.960 0.000 0.000 0.163 450 G HA3 0.737 4.697 3.960 0.000 0.000 0.163 450 G C -0.575 174.355 174.900 0.049 0.000 1.206 450 G CA -0.389 44.741 45.100 0.051 0.000 0.918 450 G HN 0.566 nan 8.290 nan 0.000 0.625 451 A N -0.930 121.884 122.820 -0.009 0.000 2.448 451 A HA 0.562 4.882 4.320 0.000 0.000 0.239 451 A C -0.311 177.248 177.584 -0.042 0.000 1.080 451 A CA 0.251 52.235 52.037 -0.088 0.000 0.779 451 A CB -0.179 18.719 19.000 -0.169 0.000 1.026 451 A HN 0.514 nan 8.150 nan 0.000 0.499 452 L N 0.760 121.946 121.223 -0.062 0.000 2.362 452 L HA 0.701 5.041 4.340 0.000 0.000 0.275 452 L C 0.400 177.338 176.870 0.113 0.000 0.998 452 L CA -0.423 54.453 54.840 0.061 0.000 0.820 452 L CB 1.792 43.929 42.059 0.131 0.000 1.270 452 L HN 0.843 nan 8.230 nan 0.000 0.415 453 A N 0.000 122.941 122.820 0.202 0.000 2.254 453 A HA 0.000 4.320 4.320 0.000 0.000 0.244 453 A CA 0.000 52.210 52.037 0.289 0.000 0.836 453 A CB 0.000 19.113 19.000 0.189 0.000 0.831 453 A HN 0.000 nan 8.150 nan 0.000 0.486