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 2vdp_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYVHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGYTKY DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYcVRPL DATA SEQUENCE YDYYAMDYWG QGTSVTVSSA KTTAPSVYPL APVCXXTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEPRG P 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.562 176.600 -0.063 0.000 1.382 1 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 2 V N 3.952 123.757 119.914 -0.181 0.000 2.585 2 V HA 0.134 4.254 4.120 -0.000 0.000 0.296 2 V C 0.160 176.098 176.094 -0.261 0.000 1.035 2 V CA 0.894 63.035 62.300 -0.265 0.000 1.084 2 V CB 1.207 32.563 31.823 -0.777 0.000 0.953 2 V HN 0.623 nan 8.190 nan 0.000 0.483 3 Q N 3.788 123.593 119.800 0.010 0.000 2.320 3 Q HA 0.477 4.817 4.340 -0.000 0.000 0.272 3 Q C -2.131 173.956 176.000 0.144 0.000 1.023 3 Q CA -0.855 54.954 55.803 0.009 0.000 0.855 3 Q CB 2.004 30.741 28.738 -0.002 0.000 1.367 3 Q HN 0.571 nan 8.270 nan 0.000 0.406 4 L N 3.365 124.643 121.223 0.092 0.000 2.280 4 L HA 0.397 4.737 4.340 -0.000 0.000 0.287 4 L C -0.614 176.282 176.870 0.043 0.000 1.023 4 L CA 0.107 55.001 54.840 0.089 0.000 0.819 4 L CB 1.602 43.700 42.059 0.066 0.000 1.212 4 L HN 0.523 nan 8.230 nan 0.000 0.420 5 Q N 3.704 123.510 119.800 0.011 0.000 2.400 5 Q HA 0.395 4.735 4.340 -0.000 0.000 0.255 5 Q C -0.733 175.274 176.000 0.012 0.000 1.008 5 Q CA -0.354 55.455 55.803 0.010 0.000 0.841 5 Q CB 1.487 30.219 28.738 -0.009 0.000 1.220 5 Q HN 0.536 nan 8.270 nan 0.000 0.474 6 Q N 0.776 120.600 119.800 0.040 0.000 2.256 6 Q HA 0.329 4.669 4.340 -0.000 0.000 0.232 6 Q C 0.090 176.128 176.000 0.063 0.000 0.965 6 Q CA -0.486 55.360 55.803 0.071 0.000 0.908 6 Q CB 1.179 29.982 28.738 0.109 0.000 1.209 6 Q HN 0.641 nan 8.270 nan 0.000 0.489 7 S N -0.236 115.513 115.700 0.081 0.000 2.624 7 S HA 0.457 4.927 4.470 -0.000 0.000 0.263 7 S C 0.487 175.119 174.600 0.053 0.000 1.287 7 S CA -0.590 57.646 58.200 0.060 0.000 0.990 7 S CB 0.760 64.000 63.200 0.067 0.000 0.950 7 S HN 0.704 nan 8.310 nan 0.000 0.561 8 G N -0.238 108.584 108.800 0.036 0.000 2.653 8 G HA2 0.504 4.464 3.960 -0.000 0.000 0.265 8 G HA3 0.504 4.464 3.960 -0.000 0.000 0.265 8 G C 0.207 175.124 174.900 0.027 0.000 1.237 8 G CA -0.539 44.577 45.100 0.027 0.000 0.946 8 G HN 1.231 nan 8.290 nan 0.000 0.522 9 A N -0.250 122.582 122.820 0.019 0.000 2.531 9 A HA 0.443 4.763 4.320 -0.000 0.000 0.236 9 A C 0.269 177.865 177.584 0.020 0.000 1.062 9 A CA 0.217 52.266 52.037 0.020 0.000 0.760 9 A CB 0.188 19.192 19.000 0.005 0.000 0.995 9 A HN 0.507 nan 8.150 nan 0.000 0.501 10 E N 0.924 121.143 120.200 0.032 0.000 2.176 10 E HA 0.406 4.756 4.350 -0.000 0.000 0.267 10 E C -1.569 175.058 176.600 0.045 0.000 0.893 10 E CA -0.705 55.713 56.400 0.031 0.000 0.761 10 E CB 1.971 31.685 29.700 0.024 0.000 1.133 10 E HN 0.448 nan 8.360 nan 0.000 0.409 11 L N 4.530 125.781 121.223 0.046 0.000 2.295 11 L HA 0.328 4.668 4.340 -0.000 0.000 0.281 11 L C -0.704 176.217 176.870 0.085 0.000 1.018 11 L CA -0.765 54.123 54.840 0.080 0.000 0.841 11 L CB 1.012 43.115 42.059 0.073 0.000 1.218 11 L HN 0.338 nan 8.230 nan 0.000 0.424 12 V N 1.770 121.738 119.914 0.090 0.000 3.126 12 V HA 0.700 4.820 4.120 -0.000 0.000 0.314 12 V C -0.483 175.654 176.094 0.072 0.000 1.138 12 V CA -1.048 61.290 62.300 0.064 0.000 1.034 12 V CB 1.972 33.817 31.823 0.036 0.000 1.075 12 V HN 0.625 nan 8.190 nan 0.000 0.442 13 K N 1.805 122.232 120.400 0.046 0.000 2.156 13 K HA 0.556 4.876 4.320 -0.000 0.000 0.254 13 K C -2.781 173.832 176.600 0.022 0.000 0.950 13 K CA -1.912 54.396 56.287 0.034 0.000 0.849 13 K CB 1.884 34.398 32.500 0.022 0.000 1.100 13 K HN 0.573 nan 8.250 nan 0.000 0.434 14 P HA -0.064 nan 4.420 nan 0.000 0.268 14 P C 0.621 177.922 177.300 0.002 0.000 1.204 14 P CA 0.711 63.817 63.100 0.010 0.000 0.768 14 P CB 0.616 32.318 31.700 0.003 0.000 0.842 15 G N 1.273 110.072 108.800 -0.000 0.000 2.253 15 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.251 15 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.251 15 G C 0.443 175.337 174.900 -0.010 0.000 0.998 15 G CA 0.241 45.337 45.100 -0.007 0.000 0.621 15 G HN 0.884 nan 8.290 nan 0.000 0.524 16 A N -0.228 122.587 122.820 -0.008 0.000 2.257 16 A HA 0.882 5.202 4.320 -0.000 0.000 0.290 16 A C 0.695 178.265 177.584 -0.022 0.000 1.201 16 A CA 0.899 52.928 52.037 -0.013 0.000 0.863 16 A CB 0.764 19.760 19.000 -0.007 0.000 1.256 16 A HN 1.008 nan 8.150 nan 0.000 0.506 17 S N -2.249 113.432 115.700 -0.031 0.000 2.664 17 S HA 0.689 5.159 4.470 -0.000 0.000 0.304 17 S C -0.957 173.610 174.600 -0.054 0.000 1.099 17 S CA -0.449 57.722 58.200 -0.049 0.000 1.003 17 S CB 1.656 64.822 63.200 -0.057 0.000 1.092 17 S HN 1.114 nan 8.310 nan 0.000 0.525 18 V N 1.283 121.148 119.914 -0.082 0.000 3.087 18 V HA 0.663 4.783 4.120 -0.000 0.000 0.306 18 V C -1.696 174.319 176.094 -0.132 0.000 1.187 18 V CA -0.690 61.554 62.300 -0.092 0.000 0.999 18 V CB 2.241 34.010 31.823 -0.090 0.000 1.049 18 V HN 0.824 nan 8.190 nan 0.000 0.431 19 K N 5.449 125.783 120.400 -0.110 0.000 2.604 19 K HA 0.604 4.924 4.320 -0.000 0.000 0.247 19 K C -1.381 175.178 176.600 -0.069 0.000 0.956 19 K CA -0.550 55.670 56.287 -0.112 0.000 0.896 19 K CB 1.151 33.602 32.500 -0.081 0.000 1.131 19 K HN 0.677 nan 8.250 nan 0.000 0.440 20 L N 2.303 123.425 121.223 -0.167 0.000 2.399 20 L HA 0.444 4.784 4.340 -0.000 0.000 0.266 20 L C 0.425 177.317 176.870 0.038 0.000 1.114 20 L CA -0.580 54.197 54.840 -0.106 0.000 0.804 20 L CB 1.488 43.394 42.059 -0.255 0.000 1.146 20 L HN 0.662 nan 8.230 nan 0.000 0.451 21 S N 0.624 116.412 115.700 0.148 0.000 2.599 21 S HA 0.678 5.148 4.470 -0.000 0.000 0.294 21 S C -0.965 173.737 174.600 0.169 0.000 1.094 21 S CA -0.782 57.475 58.200 0.096 0.000 0.931 21 S CB 2.076 65.290 63.200 0.024 0.000 1.093 21 S HN 0.794 nan 8.310 nan 0.000 0.488 22 c N 2.611 121.222 118.600 0.018 0.000 2.620 22 c HA 0.722 5.292 4.570 -0.000 0.000 0.356 22 c C -0.654 173.355 174.090 -0.134 0.000 1.082 22 c CA 0.005 56.317 56.329 -0.028 0.000 1.293 22 c CB -0.000 42.435 42.510 -0.125 0.000 1.836 22 c HN 0.967 nan 8.230 nan 0.000 0.453 23 T N 5.022 119.506 114.554 -0.116 0.000 2.797 23 T HA 0.681 5.031 4.350 -0.000 0.000 0.279 23 T C 0.337 174.924 174.700 -0.189 0.000 0.991 23 T CA -0.025 61.980 62.100 -0.158 0.000 0.979 23 T CB 1.502 70.295 68.868 -0.124 0.000 0.943 23 T HN 1.143 nan 8.240 nan 0.000 0.444 24 A N 2.685 125.298 122.820 -0.345 0.000 2.425 24 A HA 0.606 4.926 4.320 -0.000 0.000 0.249 24 A C 0.433 177.696 177.584 -0.535 0.000 1.084 24 A CA -0.353 51.255 52.037 -0.716 0.000 0.781 24 A CB 0.345 18.452 19.000 -1.489 0.000 1.019 24 A HN 0.666 nan 8.150 nan 0.000 0.490 25 S N 0.900 116.371 115.700 -0.381 0.000 2.672 25 S HA 0.557 5.027 4.470 -0.000 0.000 0.291 25 S C 0.555 175.153 174.600 -0.003 0.000 1.145 25 S CA 0.524 58.632 58.200 -0.155 0.000 1.013 25 S CB 0.649 63.816 63.200 -0.054 0.000 1.017 25 S HN 2.532 nan 8.310 nan 0.000 0.487 26 G N 3.303 112.092 108.800 -0.019 0.000 2.143 26 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.248 26 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.248 26 G C -0.166 174.869 174.900 0.225 0.000 0.991 26 G CA 0.923 46.072 45.100 0.081 0.000 0.689 26 G HN 1.688 nan 8.290 nan 0.000 0.522 27 F N -2.563 117.351 119.950 -0.060 0.000 2.858 27 F HA 0.687 5.214 4.527 -0.000 0.000 0.319 27 F C -1.108 174.662 175.800 -0.050 0.000 1.166 27 F CA -2.074 55.895 58.000 -0.051 0.000 0.899 27 F CB 0.276 39.242 39.000 -0.056 0.000 1.332 27 F HN -0.075 nan 8.300 nan 0.000 0.461 28 N N 1.574 120.277 118.700 0.005 0.000 2.430 28 N HA 0.324 5.064 4.740 -0.000 0.000 0.292 28 N C 0.650 176.148 175.510 -0.020 0.000 1.051 28 N CA -0.462 52.522 53.050 -0.110 0.000 0.917 28 N CB 2.186 40.656 38.487 -0.028 0.000 1.164 28 N HN 0.843 nan 8.380 nan 0.000 0.484 29 I N 2.734 123.214 120.570 -0.151 0.000 2.335 29 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 29 I C 2.146 178.276 176.117 0.022 0.000 1.129 29 I CA 1.489 62.767 61.300 -0.036 0.000 1.402 29 I CB 0.015 37.951 38.000 -0.107 0.000 1.069 29 I HN 0.563 nan 8.210 nan 0.000 0.424 30 K N -0.739 119.653 120.400 -0.013 0.000 2.555 30 K HA -0.112 4.208 4.320 -0.000 0.000 0.193 30 K C 1.016 177.585 176.600 -0.051 0.000 1.032 30 K CA 1.051 57.316 56.287 -0.036 0.000 1.004 30 K CB -0.351 32.123 32.500 -0.042 0.000 0.804 30 K HN 0.246 nan 8.250 nan 0.000 0.496 31 D N 1.874 122.276 120.400 0.004 0.000 2.178 31 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 31 D C 0.981 177.197 176.300 -0.140 0.000 0.974 31 D CA 1.540 55.526 54.000 -0.023 0.000 0.841 31 D CB 0.228 41.073 40.800 0.075 0.000 0.953 31 D HN 0.582 nan 8.370 nan 0.000 0.478 32 T N -3.766 110.695 114.554 -0.154 0.000 2.792 32 T HA 0.353 4.703 4.350 -0.000 0.000 0.303 32 T C -0.431 174.124 174.700 -0.242 0.000 1.310 32 T CA -0.941 60.986 62.100 -0.288 0.000 1.007 32 T CB 0.614 69.362 68.868 -0.200 0.000 1.335 32 T HN -0.062 nan 8.240 nan 0.000 0.504 33 Y N 0.163 120.331 120.300 -0.221 0.000 2.805 33 Y HA 0.376 4.926 4.550 -0.000 0.000 0.337 33 Y C 0.563 176.346 175.900 -0.194 0.000 1.252 33 Y CA -0.227 57.739 58.100 -0.222 0.000 1.515 33 Y CB 0.449 38.764 38.460 -0.241 0.000 1.305 33 Y HN 0.402 nan 8.280 nan 0.000 0.600 34 V N 4.372 124.248 119.914 -0.063 0.000 2.487 34 V HA 0.270 4.390 4.120 -0.000 0.000 0.298 34 V C -0.163 175.775 176.094 -0.260 0.000 1.028 34 V CA -0.927 61.298 62.300 -0.125 0.000 0.860 34 V CB 1.098 32.856 31.823 -0.108 0.000 0.991 34 V HN 0.746 nan 8.190 nan 0.000 0.427 35 H N 2.121 121.088 119.070 -0.171 0.000 2.595 35 H HA 0.472 5.028 4.556 -0.000 0.000 0.346 35 H C -1.485 173.645 175.328 -0.330 0.000 1.181 35 H CA -0.580 55.400 56.048 -0.114 0.000 1.242 35 H CB 2.199 31.991 29.762 0.051 0.000 1.652 35 H HN 0.582 nan 8.280 nan 0.000 0.548 36 W N 0.570 121.844 121.300 -0.043 0.000 2.785 36 W HA 0.470 5.130 4.660 -0.000 0.000 0.333 36 W C -1.033 175.443 176.519 -0.072 0.000 1.062 36 W CA -0.471 56.842 57.345 -0.054 0.000 1.233 36 W CB 1.818 31.221 29.460 -0.096 0.000 1.413 36 W HN 0.149 nan 8.180 nan 0.000 0.489 37 V N 2.974 123.097 119.914 0.349 0.000 2.789 37 V HA 0.437 4.557 4.120 -0.000 0.000 0.311 37 V C -0.540 175.772 176.094 0.364 0.000 1.073 37 V CA -1.533 60.955 62.300 0.313 0.000 0.921 37 V CB 1.969 34.013 31.823 0.369 0.000 1.009 37 V HN 0.402 nan 8.190 nan 0.000 0.426 38 K N 3.073 123.590 120.400 0.195 0.000 2.159 38 K HA 0.603 4.923 4.320 -0.000 0.000 0.266 38 K C -0.822 175.837 176.600 0.099 0.000 0.975 38 K CA -0.492 55.789 56.287 -0.010 0.000 0.865 38 K CB 1.558 34.051 32.500 -0.011 0.000 1.087 38 K HN 0.790 nan 8.250 nan 0.000 0.446 39 Q N 3.842 123.670 119.800 0.045 0.000 2.356 39 Q HA 0.394 4.734 4.340 -0.000 0.000 0.270 39 Q C -1.412 174.610 176.000 0.036 0.000 1.058 39 Q CA -0.812 55.060 55.803 0.116 0.000 0.802 39 Q CB 1.653 30.548 28.738 0.262 0.000 1.303 39 Q HN 0.587 nan 8.270 nan 0.000 0.444 40 R N 3.277 123.810 120.500 0.055 0.000 2.725 40 R HA 0.327 4.667 4.340 -0.000 0.000 0.277 40 R C -2.063 174.270 176.300 0.055 0.000 0.987 40 R CA -1.926 54.202 56.100 0.047 0.000 0.901 40 R CB 1.613 31.942 30.300 0.050 0.000 1.207 40 R HN 0.456 nan 8.270 nan 0.000 0.463 41 P HA -0.241 nan 4.420 nan 0.000 0.215 41 P C 0.617 177.944 177.300 0.045 0.000 1.163 41 P CA 1.486 64.616 63.100 0.050 0.000 0.894 41 P CB 0.395 32.127 31.700 0.053 0.000 0.791 42 E N -0.730 119.497 120.200 0.046 0.000 2.030 42 E HA -0.083 4.267 4.350 -0.000 0.000 0.189 42 E C 2.106 178.733 176.600 0.045 0.000 0.974 42 E CA 1.065 57.489 56.400 0.041 0.000 0.807 42 E CB -0.814 28.909 29.700 0.039 0.000 0.771 42 E HN 0.268 nan 8.360 nan 0.000 0.451 43 Q N 0.221 120.053 119.800 0.053 0.000 2.297 43 Q HA 0.122 4.462 4.340 -0.000 0.000 0.204 43 Q C 1.014 177.056 176.000 0.071 0.000 0.962 43 Q CA 0.850 56.690 55.803 0.062 0.000 0.879 43 Q CB 0.040 28.821 28.738 0.071 0.000 0.947 43 Q HN 0.368 nan 8.270 nan 0.000 0.462 44 G N -0.214 108.627 108.800 0.068 0.000 2.542 44 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.235 44 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.235 44 G C -0.940 174.018 174.900 0.096 0.000 1.286 44 G CA -0.534 44.608 45.100 0.069 0.000 0.904 44 G HN 0.155 nan 8.290 nan 0.000 0.577 45 L N 1.187 122.472 121.223 0.103 0.000 2.276 45 L HA 0.574 4.914 4.340 -0.000 0.000 0.286 45 L C 0.410 177.397 176.870 0.195 0.000 1.061 45 L CA -0.174 54.756 54.840 0.149 0.000 0.807 45 L CB 1.214 43.353 42.059 0.133 0.000 1.177 45 L HN 0.572 nan 8.230 nan 0.000 0.429 46 E N 2.250 122.594 120.200 0.240 0.000 2.234 46 E HA 0.165 4.515 4.350 -0.000 0.000 0.266 46 E C -1.543 175.252 176.600 0.325 0.000 0.877 46 E CA -0.769 55.818 56.400 0.311 0.000 0.758 46 E CB 2.141 32.074 29.700 0.388 0.000 1.170 46 E HN 0.411 nan 8.360 nan 0.000 0.415 47 W N 4.914 126.315 121.300 0.170 0.000 2.311 47 W HA 0.251 4.911 4.660 0.000 0.000 0.310 47 W C -0.127 176.442 176.519 0.083 0.000 1.274 47 W CA -0.044 57.374 57.345 0.122 0.000 1.215 47 W CB 0.401 29.928 29.460 0.111 0.000 1.227 47 W HN 0.644 nan 8.180 nan 0.000 0.523 48 I N 4.588 124.778 120.570 -0.632 0.000 2.556 48 I HA 0.356 4.526 4.170 -0.000 0.000 0.251 48 I C 1.435 176.972 176.117 -0.967 0.000 1.105 48 I CA 0.903 61.708 61.300 -0.825 0.000 1.436 48 I CB -0.401 37.173 38.000 -0.711 0.000 1.139 48 I HN 0.587 nan 8.210 nan 0.000 0.438 49 G N 0.786 108.707 108.800 -1.465 0.000 2.317 49 G HA2 0.467 4.426 3.960 -0.000 0.000 0.293 49 G HA3 0.467 4.426 3.960 -0.000 0.000 0.293 49 G C -1.616 172.905 174.900 -0.631 0.000 1.287 49 G CA -0.848 43.444 45.100 -1.346 0.000 0.850 49 G HN 0.269 nan 8.290 nan 0.000 0.515 50 R N -1.390 118.890 120.500 -0.368 0.000 2.739 50 R HA 0.840 5.179 4.340 -0.000 0.000 0.271 50 R C -1.665 174.516 176.300 -0.197 0.000 1.010 50 R CA -0.989 54.960 56.100 -0.251 0.000 0.897 50 R CB 1.991 32.058 30.300 -0.388 0.000 1.236 50 R HN 0.878 nan 8.270 nan 0.000 0.466 51 I N 0.904 121.417 120.570 -0.095 0.000 2.689 51 I HA 0.329 4.499 4.170 -0.000 0.000 0.299 51 I C -1.313 174.867 176.117 0.104 0.000 1.059 51 I CA -0.845 60.463 61.300 0.013 0.000 1.055 51 I CB 2.380 40.404 38.000 0.041 0.000 1.243 51 I HN 0.786 nan 8.210 nan 0.000 0.425 52 D N 8.246 128.736 120.400 0.150 0.000 2.479 52 D HA 0.354 4.994 4.640 -0.000 0.000 0.218 52 D C -1.983 174.311 176.300 -0.010 0.000 1.131 52 D CA -2.419 51.628 54.000 0.077 0.000 0.916 52 D CB 1.412 42.279 40.800 0.112 0.000 1.022 52 D HN 0.206 nan 8.370 nan 0.000 0.515 53 P HA -0.049 nan 4.420 nan 0.000 0.228 53 P C 0.981 178.249 177.300 -0.053 0.000 1.151 53 P CA 0.643 63.726 63.100 -0.028 0.000 0.770 53 P CB 0.282 31.971 31.700 -0.019 0.000 0.786 54 A N 1.006 123.783 122.820 -0.073 0.000 1.902 54 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 54 A C 1.764 179.290 177.584 -0.097 0.000 1.181 54 A CA 2.216 54.208 52.037 -0.075 0.000 0.623 54 A CB -1.144 17.809 19.000 -0.078 0.000 0.818 54 A HN 0.383 nan 8.150 nan 0.000 0.443 55 N N -4.113 114.501 118.700 -0.144 0.000 2.143 55 N HA 0.333 5.073 4.740 -0.000 0.000 0.222 55 N C 0.887 176.126 175.510 -0.452 0.000 1.264 55 N CA 1.080 53.952 53.050 -0.297 0.000 0.897 55 N CB 0.286 38.569 38.487 -0.340 0.000 1.092 55 N HN 0.716 nan 8.380 nan 0.000 0.516 56 G N -0.814 107.842 108.800 -0.241 0.000 2.205 56 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.261 56 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.261 56 G C -0.565 174.289 174.900 -0.078 0.000 0.980 56 G CA 0.314 45.321 45.100 -0.156 0.000 0.632 56 G HN 0.320 nan 8.290 nan 0.000 0.533 57 Y N 2.167 122.501 120.300 0.057 0.000 2.511 57 Y HA 0.466 5.016 4.550 -0.000 0.000 0.332 57 Y C 1.350 177.279 175.900 0.049 0.000 1.177 57 Y CA 0.187 58.327 58.100 0.066 0.000 1.422 57 Y CB 0.715 39.224 38.460 0.081 0.000 1.271 57 Y HN 0.384 nan 8.280 nan 0.000 0.550 58 T N 1.018 115.688 114.554 0.194 0.000 2.916 58 T HA 0.766 5.116 4.350 -0.000 0.000 0.292 58 T C -0.926 173.741 174.700 -0.056 0.000 1.064 58 T CA -1.262 60.830 62.100 -0.013 0.000 1.011 58 T CB 2.342 71.138 68.868 -0.120 0.000 1.152 58 T HN 0.322 nan 8.240 nan 0.000 0.510 59 K N 1.020 121.278 120.400 -0.237 0.000 2.464 59 K HA 0.518 4.838 4.320 -0.000 0.000 0.253 59 K C -1.737 174.644 176.600 -0.364 0.000 0.933 59 K CA -0.549 55.686 56.287 -0.086 0.000 0.801 59 K CB 2.378 34.965 32.500 0.146 0.000 1.271 59 K HN 0.788 nan 8.250 nan 0.000 0.430 60 Y N -0.399 119.961 120.300 0.100 0.000 2.545 60 Y HA 0.191 4.740 4.550 -0.000 0.000 0.348 60 Y C 0.233 176.235 175.900 0.170 0.000 1.002 60 Y CA -0.955 57.137 58.100 -0.013 0.000 1.039 60 Y CB 1.490 39.963 38.460 0.022 0.000 1.271 60 Y HN 0.488 nan 8.280 nan 0.000 0.467 61 D N 2.801 123.404 120.400 0.339 0.000 2.390 61 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 61 D C -1.854 174.651 176.300 0.340 0.000 1.144 61 D CA -1.720 52.552 54.000 0.453 0.000 0.880 61 D CB 1.720 42.858 40.800 0.562 0.000 1.182 61 D HN 0.242 nan 8.370 nan 0.000 0.451 62 P HA -0.183 nan 4.420 nan 0.000 0.217 62 P C 0.981 178.319 177.300 0.063 0.000 1.148 62 P CA 1.531 64.713 63.100 0.136 0.000 0.834 62 P CB 0.236 31.999 31.700 0.104 0.000 0.783 63 K N -1.896 118.524 120.400 0.033 0.000 2.160 63 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 63 K C 1.181 177.551 176.600 -0.384 0.000 1.047 63 K CA 1.305 57.474 56.287 -0.198 0.000 0.930 63 K CB -0.434 31.884 32.500 -0.303 0.000 0.720 63 K HN 0.242 nan 8.250 nan 0.000 0.450 64 F N 0.142 120.119 119.950 0.044 0.000 2.682 64 F HA 0.159 4.686 4.527 -0.000 0.000 0.308 64 F C 0.501 176.244 175.800 -0.096 0.000 1.093 64 F CA -0.690 57.309 58.000 -0.001 0.000 1.244 64 F CB 0.272 39.291 39.000 0.033 0.000 1.052 64 F HN -0.145 nan 8.300 nan 0.000 0.573 65 Q N 0.611 120.433 119.800 0.036 0.000 2.274 65 Q HA 0.406 4.746 4.340 -0.000 0.000 0.280 65 Q C 1.127 177.061 176.000 -0.111 0.000 1.047 65 Q CA 1.395 57.133 55.803 -0.109 0.000 0.907 65 Q CB 0.538 29.257 28.738 -0.032 0.000 1.171 65 Q HN 0.519 nan 8.270 nan 0.000 0.381 66 G N 3.663 112.358 108.800 -0.175 0.000 2.659 66 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.212 66 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.212 66 G C 0.939 175.778 174.900 -0.101 0.000 1.226 66 G CA 0.350 45.380 45.100 -0.117 0.000 0.739 66 G HN 0.611 nan 8.290 nan 0.000 0.528 67 K N 1.439 121.801 120.400 -0.064 0.000 2.007 67 K HA 0.486 4.806 4.320 -0.000 0.000 0.206 67 K C 1.451 178.019 176.600 -0.054 0.000 1.047 67 K CA 1.333 57.605 56.287 -0.026 0.000 0.937 67 K CB -0.172 32.359 32.500 0.052 0.000 0.718 67 K HN 0.837 nan 8.250 nan 0.000 0.438 68 A N 0.828 123.609 122.820 -0.065 0.000 2.301 68 A HA 0.385 4.705 4.320 -0.000 0.000 0.312 68 A C -0.907 176.565 177.584 -0.187 0.000 1.182 68 A CA -0.342 51.636 52.037 -0.099 0.000 0.826 68 A CB 1.263 20.257 19.000 -0.010 0.000 1.134 68 A HN 0.232 nan 8.150 nan 0.000 0.501 69 T N 3.444 117.944 114.554 -0.090 0.000 2.906 69 T HA 0.442 4.792 4.350 -0.000 0.000 0.302 69 T C -0.340 174.400 174.700 0.067 0.000 1.002 69 T CA 0.040 62.145 62.100 0.008 0.000 0.988 69 T CB 0.212 69.057 68.868 -0.039 0.000 0.972 69 T HN 0.475 nan 8.240 nan 0.000 0.447 70 I N 4.057 124.765 120.570 0.231 0.000 2.365 70 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 70 I C 0.919 177.124 176.117 0.146 0.000 1.004 70 I CA -0.377 60.997 61.300 0.122 0.000 1.311 70 I CB 1.256 39.319 38.000 0.105 0.000 1.401 70 I HN 0.635 nan 8.210 nan 0.000 0.491 71 T N 2.418 117.074 114.554 0.171 0.000 2.864 71 T HA 0.934 5.284 4.350 -0.000 0.000 0.289 71 T C -0.710 174.142 174.700 0.254 0.000 1.082 71 T CA -0.983 61.223 62.100 0.176 0.000 1.009 71 T CB 2.228 71.172 68.868 0.127 0.000 1.234 71 T HN 0.750 nan 8.240 nan 0.000 0.526 72 A N 0.252 123.198 122.820 0.211 0.000 2.604 72 A HA 0.733 5.053 4.320 -0.000 0.000 0.295 72 A C -2.044 175.638 177.584 0.163 0.000 1.067 72 A CA -0.693 51.456 52.037 0.187 0.000 0.683 72 A CB 1.925 20.977 19.000 0.087 0.000 1.281 72 A HN 0.873 nan 8.150 nan 0.000 0.407 73 D N 0.749 121.239 120.400 0.150 0.000 2.479 73 D HA 0.376 5.016 4.640 -0.000 0.000 0.246 73 D C 1.107 177.431 176.300 0.040 0.000 1.336 73 D CA 0.454 54.521 54.000 0.112 0.000 0.967 73 D CB 1.430 42.345 40.800 0.193 0.000 1.275 73 D HN 0.562 nan 8.370 nan 0.000 0.577 74 T N -0.064 114.494 114.554 0.008 0.000 2.962 74 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 74 T C 1.652 176.338 174.700 -0.023 0.000 1.088 74 T CA 1.089 63.177 62.100 -0.021 0.000 1.127 74 T CB -0.042 68.810 68.868 -0.026 0.000 0.883 74 T HN 0.166 nan 8.240 nan 0.000 0.493 75 S N 2.406 118.102 115.700 -0.006 0.000 2.359 75 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 75 S C 2.236 176.828 174.600 -0.012 0.000 1.035 75 S CA 1.542 59.738 58.200 -0.007 0.000 1.018 75 S CB -0.446 62.756 63.200 0.003 0.000 0.876 75 S HN 0.866 nan 8.310 nan 0.000 0.448 76 S N 0.473 116.173 115.700 0.000 0.000 2.557 76 S HA 0.242 4.712 4.470 -0.000 0.000 0.223 76 S C 0.371 174.937 174.600 -0.056 0.000 0.969 76 S CA -0.337 57.858 58.200 -0.009 0.000 0.927 76 S CB -0.257 62.968 63.200 0.042 0.000 0.806 76 S HN 0.312 nan 8.310 nan 0.000 0.489 77 N N 1.534 120.187 118.700 -0.078 0.000 2.716 77 N HA -0.119 4.621 4.740 -0.000 0.000 0.250 77 N C -1.063 174.344 175.510 -0.172 0.000 1.033 77 N CA 1.342 54.305 53.050 -0.144 0.000 0.727 77 N CB -1.510 36.856 38.487 -0.202 0.000 0.950 77 N HN 0.616 nan 8.380 nan 0.000 0.541 78 T N -0.358 114.110 114.554 -0.142 0.000 2.876 78 T HA 0.759 5.109 4.350 -0.000 0.000 0.289 78 T C -0.143 174.379 174.700 -0.296 0.000 1.014 78 T CA -0.287 61.655 62.100 -0.264 0.000 0.986 78 T CB 2.254 70.904 68.868 -0.364 0.000 1.021 78 T HN 0.304 nan 8.240 nan 0.000 0.458 79 A N 2.241 124.872 122.820 -0.316 0.000 2.337 79 A HA 0.846 5.166 4.320 -0.000 0.000 0.329 79 A C -1.632 175.861 177.584 -0.152 0.000 1.146 79 A CA -0.673 51.293 52.037 -0.119 0.000 0.800 79 A CB 0.706 19.729 19.000 0.039 0.000 1.220 79 A HN 0.802 nan 8.150 nan 0.000 0.472 80 Y N 0.408 120.867 120.300 0.265 0.000 2.485 80 Y HA 0.625 5.175 4.550 -0.000 0.000 0.345 80 Y C -0.362 175.451 175.900 -0.144 0.000 0.998 80 Y CA -0.902 57.264 58.100 0.109 0.000 1.059 80 Y CB 2.162 40.623 38.460 0.001 0.000 1.234 80 Y HN 0.600 nan 8.280 nan 0.000 0.461 81 L N 3.035 123.969 121.223 -0.481 0.000 2.343 81 L HA 0.505 4.845 4.340 -0.000 0.000 0.278 81 L C -1.007 175.575 176.870 -0.481 0.000 0.996 81 L CA -0.499 53.837 54.840 -0.840 0.000 0.831 81 L CB 1.696 42.644 42.059 -1.851 0.000 1.232 81 L HN 0.737 nan 8.230 nan 0.000 0.413 82 Q N 4.729 124.347 119.800 -0.302 0.000 2.307 82 Q HA 0.609 4.949 4.340 -0.000 0.000 0.262 82 Q C -1.764 174.106 176.000 -0.218 0.000 0.961 82 Q CA -0.584 55.084 55.803 -0.225 0.000 0.882 82 Q CB 1.406 30.057 28.738 -0.144 0.000 1.264 82 Q HN 0.784 nan 8.270 nan 0.000 0.446 83 L N 3.396 124.489 121.223 -0.217 0.000 2.287 83 L HA 0.455 4.795 4.340 -0.000 0.000 0.287 83 L C -0.055 176.754 176.870 -0.101 0.000 1.022 83 L CA -0.609 54.136 54.840 -0.160 0.000 0.814 83 L CB 1.636 43.576 42.059 -0.197 0.000 1.217 83 L HN 0.711 nan 8.230 nan 0.000 0.420 84 S N 1.005 116.661 115.700 -0.073 0.000 2.713 84 S HA 0.367 4.837 4.470 -0.000 0.000 0.283 84 S C 0.555 175.135 174.600 -0.033 0.000 1.161 84 S CA -0.342 57.826 58.200 -0.054 0.000 0.999 84 S CB 1.612 64.779 63.200 -0.055 0.000 1.039 84 S HN 0.705 nan 8.310 nan 0.000 0.548 85 S N 0.079 115.763 115.700 -0.027 0.000 3.524 85 S HA -0.150 4.320 4.470 -0.000 0.000 0.377 85 S C 0.003 174.600 174.600 -0.005 0.000 0.949 85 S CA -0.035 58.155 58.200 -0.017 0.000 1.264 85 S CB -2.045 61.144 63.200 -0.018 0.000 0.918 85 S HN 0.647 nan 8.310 nan 0.000 0.517 86 L N 2.258 123.479 121.223 -0.003 0.000 2.485 86 L HA 0.366 4.706 4.340 -0.000 0.000 0.275 86 L C 1.178 178.062 176.870 0.022 0.000 1.207 86 L CA 1.004 55.852 54.840 0.014 0.000 0.855 86 L CB 0.595 42.663 42.059 0.013 0.000 1.114 86 L HN 0.697 nan 8.230 nan 0.000 0.485 87 T N -2.768 111.809 114.554 0.039 0.000 2.804 87 T HA 0.254 4.604 4.350 -0.000 0.000 0.290 87 T C 0.842 175.573 174.700 0.053 0.000 1.099 87 T CA -0.136 61.985 62.100 0.035 0.000 1.011 87 T CB 1.345 70.229 68.868 0.027 0.000 1.291 87 T HN 0.513 nan 8.240 nan 0.000 0.523 88 S N -0.329 115.396 115.700 0.042 0.000 2.442 88 S HA -0.098 4.371 4.470 -0.000 0.000 0.236 88 S C 1.424 176.065 174.600 0.068 0.000 1.007 88 S CA 1.037 59.267 58.200 0.051 0.000 0.965 88 S CB -0.795 62.423 63.200 0.030 0.000 0.773 88 S HN 0.770 nan 8.310 nan 0.000 0.504 89 E N 1.142 121.382 120.200 0.066 0.000 2.338 89 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 89 E C 0.744 177.423 176.600 0.133 0.000 1.007 89 E CA 0.958 57.406 56.400 0.081 0.000 0.849 89 E CB -0.107 29.628 29.700 0.059 0.000 0.774 89 E HN 0.610 nan 8.360 nan 0.000 0.506 90 D N 0.314 120.807 120.400 0.154 0.000 2.340 90 D HA -0.022 4.618 4.640 -0.000 0.000 0.220 90 D C 0.082 176.541 176.300 0.265 0.000 1.039 90 D CA 0.405 54.554 54.000 0.248 0.000 0.866 90 D CB 0.148 41.067 40.800 0.199 0.000 0.913 90 D HN -0.074 nan 8.370 nan 0.000 0.523 91 T N 1.703 116.361 114.554 0.174 0.000 2.754 91 T HA 0.434 4.784 4.350 -0.000 0.000 0.282 91 T C 0.223 174.992 174.700 0.114 0.000 0.923 91 T CA 0.035 62.229 62.100 0.156 0.000 1.164 91 T CB 0.381 69.325 68.868 0.127 0.000 0.873 91 T HN 0.148 nan 8.240 nan 0.000 0.537 92 A N 3.366 126.242 122.820 0.092 0.000 2.511 92 A HA 0.671 4.991 4.320 -0.000 0.000 0.293 92 A C -1.190 176.310 177.584 -0.140 0.000 1.098 92 A CA -0.779 51.207 52.037 -0.086 0.000 0.643 92 A CB 0.903 19.730 19.000 -0.288 0.000 1.302 92 A HN 0.496 nan 8.150 nan 0.000 0.446 93 V N 0.761 120.552 119.914 -0.205 0.000 2.439 93 V HA 0.498 4.618 4.120 -0.000 0.000 0.282 93 V C -1.223 174.642 176.094 -0.382 0.000 1.039 93 V CA -0.094 62.084 62.300 -0.202 0.000 0.913 93 V CB 0.773 32.514 31.823 -0.138 0.000 0.983 93 V HN 0.659 nan 8.190 nan 0.000 0.460 94 Y N 3.925 124.152 120.300 -0.122 0.000 2.335 94 Y HA 0.631 5.181 4.550 -0.000 0.000 0.338 94 Y C -0.466 175.438 175.900 0.007 0.000 0.977 94 Y CA -0.583 57.551 58.100 0.056 0.000 1.114 94 Y CB 1.525 40.059 38.460 0.122 0.000 1.182 94 Y HN 0.531 nan 8.280 nan 0.000 0.463 95 Y N 1.740 122.322 120.300 0.470 0.000 2.429 95 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 95 Y C 0.136 176.014 175.900 -0.036 0.000 1.004 95 Y CA -1.390 56.885 58.100 0.292 0.000 1.075 95 Y CB 1.335 40.047 38.460 0.420 0.000 1.214 95 Y HN 0.714 nan 8.280 nan 0.000 0.455 96 c N 1.398 119.787 118.600 -0.351 0.000 2.366 96 c HA 0.980 5.550 4.570 -0.000 0.000 0.345 96 c C -0.459 173.341 174.090 -0.482 0.000 1.209 96 c CA -0.899 54.888 56.329 -0.903 0.000 2.050 96 c CB 0.200 41.897 42.510 -1.354 0.000 2.359 96 c HN 0.609 nan 8.230 nan 0.000 0.527 97 V N 3.371 122.979 119.914 -0.511 0.000 2.971 97 V HA 0.812 4.932 4.120 -0.000 0.000 0.309 97 V C -0.382 175.555 176.094 -0.262 0.000 1.130 97 V CA -0.587 61.379 62.300 -0.557 0.000 0.964 97 V CB 2.039 33.249 31.823 -1.022 0.000 1.029 97 V HN 1.139 nan 8.190 nan 0.000 0.427 98 R N 3.030 123.399 120.500 -0.217 0.000 2.774 98 R HA 0.741 5.081 4.340 -0.000 0.000 0.272 98 R C -3.205 173.017 176.300 -0.131 0.000 1.000 98 R CA -1.853 54.198 56.100 -0.083 0.000 0.906 98 R CB 2.248 32.498 30.300 -0.083 0.000 1.227 98 R HN 0.432 nan 8.270 nan 0.000 0.468 99 P HA 0.021 nan 4.420 nan 0.000 0.276 99 P C -0.208 176.925 177.300 -0.278 0.000 1.244 99 P CA -0.629 62.373 63.100 -0.164 0.000 0.801 99 P CB 0.985 32.652 31.700 -0.054 0.000 1.006 100 L N 2.332 123.282 121.223 -0.456 0.000 2.013 100 L HA -0.027 4.313 4.340 -0.000 0.000 0.204 100 L C 1.642 178.231 176.870 -0.469 0.000 1.081 100 L CA 2.187 56.633 54.840 -0.657 0.000 0.751 100 L CB -1.397 40.086 42.059 -0.961 0.000 0.901 100 L HN 0.283 nan 8.230 nan 0.000 0.440 101 Y N -1.589 118.666 120.300 -0.074 0.000 2.697 101 Y HA 0.273 4.823 4.550 -0.000 0.000 0.268 101 Y C 0.571 176.501 175.900 0.051 0.000 1.092 101 Y CA -0.653 57.443 58.100 -0.006 0.000 1.304 101 Y CB -0.826 37.631 38.460 -0.004 0.000 1.446 101 Y HN 0.088 nan 8.280 nan 0.000 0.491 102 D N 0.643 121.173 120.400 0.217 0.000 2.472 102 D HA -0.129 4.511 4.640 -0.000 0.000 0.248 102 D C 0.773 177.203 176.300 0.215 0.000 1.174 102 D CA 0.407 54.529 54.000 0.203 0.000 0.883 102 D CB 0.315 41.212 40.800 0.162 0.000 1.149 102 D HN 0.104 nan 8.370 nan 0.000 0.488 103 Y N 3.340 123.621 120.300 -0.032 0.000 2.132 103 Y HA -0.293 4.257 4.550 -0.000 0.000 0.280 103 Y C 1.357 177.170 175.900 -0.144 0.000 1.193 103 Y CA 1.559 59.537 58.100 -0.204 0.000 1.157 103 Y CB -0.565 37.583 38.460 -0.521 0.000 0.966 103 Y HN 0.599 nan 8.280 nan 0.000 0.511 104 Y N -1.601 118.877 120.300 0.297 0.000 2.457 104 Y HA 0.468 5.018 4.550 -0.000 0.000 0.263 104 Y C 1.339 177.263 175.900 0.041 0.000 1.164 104 Y CA -0.225 57.984 58.100 0.181 0.000 1.274 104 Y CB -0.405 38.117 38.460 0.103 0.000 1.097 104 Y HN -0.049 nan 8.280 nan 0.000 0.523 105 A N 0.617 123.517 122.820 0.134 0.000 2.280 105 A HA 0.545 4.865 4.320 -0.000 0.000 0.268 105 A C 0.252 177.777 177.584 -0.098 0.000 1.111 105 A CA -0.207 51.836 52.037 0.011 0.000 0.814 105 A CB 0.307 19.309 19.000 0.003 0.000 1.093 105 A HN 0.178 nan 8.150 nan 0.000 0.498 106 M N 1.426 120.954 119.600 -0.119 0.000 2.389 106 M HA 0.209 4.689 4.480 -0.000 0.000 0.206 106 M C -1.024 175.254 176.300 -0.036 0.000 0.976 106 M CA -0.195 54.992 55.300 -0.189 0.000 0.648 106 M CB 0.523 33.019 32.600 -0.173 0.000 1.474 106 M HN 0.737 nan 8.290 nan 0.000 0.398 107 D N 0.270 120.589 120.400 -0.134 0.000 2.431 107 D HA 0.085 4.725 4.640 -0.000 0.000 0.235 107 D C -0.155 176.140 176.300 -0.009 0.000 0.980 107 D CA 1.149 55.073 54.000 -0.127 0.000 0.912 107 D CB 0.587 41.144 40.800 -0.406 0.000 1.056 107 D HN 0.247 nan 8.370 nan 0.000 0.494 108 Y N -0.306 119.974 120.300 -0.034 0.000 2.330 108 Y HA 0.342 4.892 4.550 -0.000 0.000 0.336 108 Y C -0.405 175.457 175.900 -0.062 0.000 1.036 108 Y CA -1.102 57.001 58.100 0.005 0.000 1.125 108 Y CB 0.783 39.159 38.460 -0.140 0.000 1.194 108 Y HN -0.187 nan 8.280 nan 0.000 0.469 109 W N 0.976 122.341 121.300 0.108 0.000 2.819 109 W HA 0.658 5.318 4.660 -0.000 0.000 0.337 109 W C 0.379 176.947 176.519 0.081 0.000 1.077 109 W CA -1.318 56.060 57.345 0.056 0.000 1.226 109 W CB 1.511 30.967 29.460 -0.006 0.000 1.419 109 W HN 0.722 nan 8.180 nan 0.000 0.502 110 G N 1.547 110.521 108.800 0.290 0.000 2.684 110 G HA2 0.137 4.097 3.960 -0.000 0.000 0.255 110 G HA3 0.137 4.097 3.960 -0.000 0.000 0.255 110 G C 0.814 175.917 174.900 0.339 0.000 1.219 110 G CA -0.299 44.939 45.100 0.230 0.000 0.901 110 G HN 0.570 nan 8.290 nan 0.000 0.548 111 Q N -0.249 119.682 119.800 0.217 0.000 2.369 111 Q HA 0.199 4.539 4.340 -0.000 0.000 0.206 111 Q C 0.860 176.977 176.000 0.194 0.000 0.963 111 Q CA 1.106 57.032 55.803 0.206 0.000 0.894 111 Q CB -0.277 28.528 28.738 0.113 0.000 0.965 111 Q HN 1.844 nan 8.270 nan 0.000 0.475 112 G N 0.266 109.112 108.800 0.076 0.000 2.788 112 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 112 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 112 G C -0.931 173.899 174.900 -0.116 0.000 1.147 112 G CA -0.265 44.633 45.100 -0.336 0.000 0.755 112 G HN 0.173 nan 8.290 nan 0.000 0.634 113 T N 1.427 115.944 114.554 -0.062 0.000 2.792 113 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 113 T C 0.372 175.113 174.700 0.068 0.000 0.990 113 T CA 0.089 62.218 62.100 0.048 0.000 0.960 113 T CB 1.653 70.598 68.868 0.129 0.000 0.939 113 T HN 0.963 nan 8.240 nan 0.000 0.439 114 S N 2.524 118.255 115.700 0.051 0.000 2.513 114 S HA 0.549 5.019 4.470 -0.000 0.000 0.276 114 S C -0.354 174.312 174.600 0.111 0.000 1.254 114 S CA -0.575 57.666 58.200 0.070 0.000 1.053 114 S CB 0.196 63.416 63.200 0.034 0.000 0.958 114 S HN 0.485 nan 8.310 nan 0.000 0.491 115 V N 5.149 125.167 119.914 0.174 0.000 2.444 115 V HA 0.432 4.552 4.120 -0.000 0.000 0.294 115 V C -0.054 176.134 176.094 0.156 0.000 1.022 115 V CA -0.665 61.735 62.300 0.167 0.000 0.850 115 V CB 1.853 33.814 31.823 0.231 0.000 0.992 115 V HN 0.871 nan 8.190 nan 0.000 0.426 116 T N 4.572 119.203 114.554 0.129 0.000 2.788 116 T HA 0.445 4.795 4.350 -0.000 0.000 0.296 116 T C -0.254 174.540 174.700 0.156 0.000 1.009 116 T CA -0.259 61.932 62.100 0.152 0.000 0.949 116 T CB 1.305 70.268 68.868 0.158 0.000 0.946 116 T HN 0.341 nan 8.240 nan 0.000 0.453 117 V N 3.787 123.788 119.914 0.145 0.000 2.385 117 V HA 0.698 4.818 4.120 -0.000 0.000 0.269 117 V C 0.252 176.416 176.094 0.117 0.000 1.043 117 V CA -0.227 62.142 62.300 0.115 0.000 0.906 117 V CB 1.144 33.021 31.823 0.089 0.000 0.995 117 V HN 0.884 nan 8.190 nan 0.000 0.467 118 S N 2.945 118.712 115.700 0.111 0.000 2.542 118 S HA 0.344 4.814 4.470 -0.000 0.000 0.276 118 S C 0.528 175.117 174.600 -0.018 0.000 1.148 118 S CA -0.334 57.899 58.200 0.055 0.000 0.886 118 S CB 2.247 65.540 63.200 0.156 0.000 1.109 118 S HN 0.580 nan 8.310 nan 0.000 0.458 119 S N 1.996 117.636 115.700 -0.099 0.000 2.528 119 S HA 0.314 4.784 4.470 -0.000 0.000 0.219 119 S C 0.962 175.440 174.600 -0.203 0.000 0.985 119 S CA 0.407 58.542 58.200 -0.109 0.000 0.914 119 S CB -0.150 62.996 63.200 -0.089 0.000 0.776 119 S HN 1.005 nan 8.310 nan 0.000 0.526 120 A N 2.297 124.860 122.820 -0.428 0.000 2.565 120 A HA 0.152 4.472 4.320 -0.000 0.000 0.237 120 A C 0.444 177.756 177.584 -0.452 0.000 1.053 120 A CA 0.398 52.039 52.037 -0.659 0.000 0.755 120 A CB 0.153 18.286 19.000 -1.446 0.000 0.980 120 A HN 0.350 nan 8.150 nan 0.000 0.506 121 K N 0.809 121.083 120.400 -0.209 0.000 2.090 121 K HA 0.355 4.675 4.320 -0.000 0.000 0.250 121 K C 0.023 176.723 176.600 0.166 0.000 1.004 121 K CA -0.331 55.959 56.287 0.005 0.000 0.919 121 K CB 0.759 33.265 32.500 0.011 0.000 1.045 121 K HN 0.710 nan 8.250 nan 0.000 0.471 122 T N 1.850 116.557 114.554 0.254 0.000 2.888 122 T HA 0.108 4.458 4.350 -0.000 0.000 0.301 122 T C -0.304 174.541 174.700 0.240 0.000 1.001 122 T CA 0.148 62.447 62.100 0.332 0.000 1.147 122 T CB 0.379 69.392 68.868 0.242 0.000 0.931 122 T HN 0.427 nan 8.240 nan 0.000 0.541 123 T N 2.388 117.104 114.554 0.270 0.000 3.011 123 T HA 0.586 4.936 4.350 -0.000 0.000 0.303 123 T C -0.081 174.665 174.700 0.076 0.000 0.997 123 T CA -0.732 61.460 62.100 0.154 0.000 1.007 123 T CB 1.430 70.374 68.868 0.126 0.000 1.017 123 T HN 0.763 nan 8.240 nan 0.000 0.443 124 A N 4.960 127.809 122.820 0.047 0.000 2.407 124 A HA 0.687 5.007 4.320 -0.000 0.000 0.248 124 A C -2.164 175.379 177.584 -0.068 0.000 1.082 124 A CA -1.255 50.764 52.037 -0.031 0.000 0.785 124 A CB -0.233 18.785 19.000 0.029 0.000 1.020 124 A HN 0.537 nan 8.150 nan 0.000 0.489 125 P HA 0.207 nan 4.420 nan 0.000 0.275 125 P C -0.579 176.649 177.300 -0.121 0.000 1.228 125 P CA -0.179 62.869 63.100 -0.087 0.000 0.786 125 P CB 0.933 32.504 31.700 -0.214 0.000 0.927 126 S N 0.829 116.444 115.700 -0.142 0.000 2.513 126 S HA 0.358 4.828 4.470 -0.000 0.000 0.276 126 S C 0.133 174.414 174.600 -0.532 0.000 1.254 126 S CA -0.569 57.427 58.200 -0.340 0.000 1.053 126 S CB 0.538 63.533 63.200 -0.341 0.000 0.958 126 S HN 0.216 nan 8.310 nan 0.000 0.491 127 V N 4.152 123.724 119.914 -0.571 0.000 2.495 127 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 127 V C -1.381 174.423 176.094 -0.484 0.000 1.031 127 V CA -0.713 61.326 62.300 -0.436 0.000 0.871 127 V CB 0.863 32.542 31.823 -0.241 0.000 0.988 127 V HN 0.797 nan 8.190 nan 0.000 0.432 128 Y N 5.228 125.529 120.300 0.002 0.000 2.361 128 Y HA 0.557 5.107 4.550 -0.000 0.000 0.337 128 Y C -2.378 173.538 175.900 0.027 0.000 0.965 128 Y CA -3.058 55.053 58.100 0.018 0.000 1.091 128 Y CB 2.251 40.728 38.460 0.027 0.000 1.182 128 Y HN 0.427 nan 8.280 nan 0.000 0.450 129 P HA 0.286 nan 4.420 nan 0.000 0.279 129 P C -0.904 176.485 177.300 0.148 0.000 1.239 129 P CA -0.213 62.978 63.100 0.152 0.000 0.789 129 P CB 1.493 33.278 31.700 0.141 0.000 0.933 130 L N 2.320 123.623 121.223 0.133 0.000 2.337 130 L HA 0.551 4.891 4.340 -0.000 0.000 0.269 130 L C 0.592 177.486 176.870 0.040 0.000 1.018 130 L CA -0.785 54.109 54.840 0.090 0.000 0.876 130 L CB 1.148 43.263 42.059 0.093 0.000 1.236 130 L HN 0.352 nan 8.230 nan 0.000 0.436 131 A N 4.380 127.233 122.820 0.055 0.000 2.293 131 A HA 0.842 5.162 4.320 -0.000 0.000 0.302 131 A C -2.273 175.335 177.584 0.041 0.000 1.119 131 A CA -1.255 50.807 52.037 0.043 0.000 0.823 131 A CB 0.261 19.374 19.000 0.188 0.000 1.097 131 A HN 0.381 nan 8.150 nan 0.000 0.491 132 P HA 0.337 nan 4.420 nan 0.000 0.274 132 P C -0.127 177.217 177.300 0.075 0.000 1.260 132 P CA -0.392 62.734 63.100 0.044 0.000 0.793 132 P CB 0.230 31.963 31.700 0.055 0.000 1.048 133 V N -1.052 118.895 119.914 0.055 0.000 3.556 133 V HA 0.231 4.351 4.120 -0.000 0.000 0.292 133 V C 0.893 177.023 176.094 0.060 0.000 1.030 133 V CA -0.431 61.899 62.300 0.051 0.000 1.009 133 V CB 0.386 32.228 31.823 0.033 0.000 1.242 133 V HN 0.637 nan 8.190 nan 0.000 0.431 138 T N -0.109 114.465 114.554 0.034 0.000 2.807 138 T HA 0.715 5.065 4.350 -0.000 0.000 0.279 138 T C 0.736 175.456 174.700 0.034 0.000 0.993 138 T CA 0.369 62.495 62.100 0.042 0.000 0.970 138 T CB 0.651 69.551 68.868 0.052 0.000 0.950 138 T HN 1.082 nan 8.240 nan 0.000 0.441 139 G N 1.688 110.508 108.800 0.033 0.000 2.773 139 G HA2 0.351 4.311 3.960 -0.000 0.000 0.186 139 G HA3 0.351 4.311 3.960 -0.000 0.000 0.186 139 G C 1.353 176.269 174.900 0.026 0.000 1.411 139 G CA 0.248 45.363 45.100 0.025 0.000 1.054 139 G HN 0.825 nan 8.290 nan 0.000 0.579 140 S N -1.583 114.130 115.700 0.021 0.000 2.425 140 S HA 0.215 4.685 4.470 -0.000 0.000 0.225 140 S C 0.972 175.585 174.600 0.022 0.000 1.024 140 S CA 0.838 59.049 58.200 0.019 0.000 0.951 140 S CB -0.016 63.192 63.200 0.013 0.000 0.796 140 S HN 0.340 nan 8.310 nan 0.000 0.498 141 S N 0.199 115.910 115.700 0.019 0.000 2.568 141 S HA 0.749 5.219 4.470 -0.000 0.000 0.293 141 S C -1.193 173.416 174.600 0.016 0.000 1.089 141 S CA -0.653 57.555 58.200 0.014 0.000 0.945 141 S CB 2.079 65.278 63.200 -0.002 0.000 1.077 141 S HN 0.326 nan 8.310 nan 0.000 0.485 142 V N 1.822 121.742 119.914 0.010 0.000 2.769 142 V HA 0.737 4.857 4.120 -0.000 0.000 0.312 142 V C -0.862 175.179 176.094 -0.089 0.000 1.061 142 V CA -0.100 62.197 62.300 -0.004 0.000 0.931 142 V CB 2.208 34.076 31.823 0.076 0.000 1.010 142 V HN 0.928 nan 8.190 nan 0.000 0.433 143 T N 7.483 121.970 114.554 -0.112 0.000 2.812 143 T HA 0.632 4.982 4.350 -0.000 0.000 0.282 143 T C -0.453 174.112 174.700 -0.225 0.000 0.990 143 T CA -0.203 61.803 62.100 -0.156 0.000 0.960 143 T CB 0.992 69.815 68.868 -0.074 0.000 0.948 143 T HN 0.533 nan 8.240 nan 0.000 0.438 144 L N 1.657 122.687 121.223 -0.323 0.000 2.299 144 L HA 1.007 5.347 4.340 -0.000 0.000 0.268 144 L C 0.730 177.517 176.870 -0.137 0.000 1.012 144 L CA -1.078 53.567 54.840 -0.325 0.000 0.816 144 L CB 1.613 43.348 42.059 -0.539 0.000 1.355 144 L HN 0.778 nan 8.230 nan 0.000 0.457 145 G N -1.276 107.556 108.800 0.053 0.000 2.608 145 G HA2 0.504 4.463 3.960 -0.000 0.000 0.291 145 G HA3 0.504 4.463 3.960 -0.000 0.000 0.291 145 G C -2.370 172.766 174.900 0.394 0.000 1.425 145 G CA -0.347 44.914 45.100 0.268 0.000 0.787 145 G HN 0.634 nan 8.290 nan 0.000 0.484 146 c N 0.392 119.197 118.600 0.342 0.000 2.607 146 c HA 0.675 5.245 4.570 -0.000 0.000 0.350 146 c C -1.146 173.029 174.090 0.142 0.000 1.101 146 c CA -0.693 55.737 56.329 0.168 0.000 1.282 146 c CB 0.209 42.682 42.510 -0.062 0.000 1.825 146 c HN 0.872 nan 8.230 nan 0.000 0.460 147 L N 7.005 128.315 121.223 0.146 0.000 2.282 147 L HA 0.800 5.140 4.340 -0.000 0.000 0.288 147 L C -0.672 176.264 176.870 0.111 0.000 1.033 147 L CA 0.081 55.021 54.840 0.167 0.000 0.807 147 L CB 1.659 43.861 42.059 0.238 0.000 1.209 147 L HN 0.511 nan 8.230 nan 0.000 0.423 148 V N 5.583 125.555 119.914 0.097 0.000 2.326 148 V HA 0.501 4.621 4.120 -0.000 0.000 0.281 148 V C -0.056 176.141 176.094 0.170 0.000 1.015 148 V CA -0.762 61.563 62.300 0.042 0.000 0.823 148 V CB 1.014 32.819 31.823 -0.031 0.000 1.009 148 V HN 0.675 nan 8.190 nan 0.000 0.436 149 K N 2.571 123.051 120.400 0.134 0.000 2.259 149 K HA 0.651 4.971 4.320 -0.000 0.000 0.252 149 K C 0.703 177.410 176.600 0.178 0.000 0.936 149 K CA -0.193 56.206 56.287 0.188 0.000 0.810 149 K CB 1.945 34.575 32.500 0.217 0.000 1.143 149 K HN 0.990 nan 8.250 nan 0.000 0.427 150 G N 2.854 111.742 108.800 0.148 0.000 2.326 150 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.286 150 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.286 150 G C -0.677 174.293 174.900 0.117 0.000 1.096 150 G CA 0.677 45.825 45.100 0.080 0.000 1.003 150 G HN 0.623 nan 8.290 nan 0.000 0.503 151 Y N -1.900 118.424 120.300 0.041 0.000 2.549 151 Y HA 0.887 5.437 4.550 -0.000 0.000 0.339 151 Y C -0.468 175.569 175.900 0.229 0.000 1.053 151 Y CA -2.832 55.248 58.100 -0.033 0.000 1.105 151 Y CB 1.673 39.955 38.460 -0.296 0.000 1.258 151 Y HN 0.524 nan 8.280 nan 0.000 0.478 152 F N 3.420 123.446 119.950 0.126 0.000 2.654 152 F HA 0.621 5.148 4.527 -0.000 0.000 0.314 152 F C -3.077 172.946 175.800 0.371 0.000 1.116 152 F CA -2.007 56.143 58.000 0.249 0.000 1.017 152 F CB 2.279 41.366 39.000 0.145 0.000 1.285 152 F HN 0.448 nan 8.300 nan 0.000 0.448 153 P HA 0.301 nan 4.420 nan 0.000 0.301 153 P C -1.130 176.079 177.300 -0.151 0.000 1.309 153 P CA -0.285 62.283 63.100 -0.886 0.000 0.782 153 P CB 1.099 32.182 31.700 -1.029 0.000 1.282 154 E N 0.184 120.150 120.200 -0.391 0.000 2.408 154 E HA 0.217 4.567 4.350 -0.000 0.000 0.259 154 E C -1.724 174.800 176.600 -0.127 0.000 1.110 154 E CA -1.082 55.187 56.400 -0.218 0.000 0.929 154 E CB -0.385 29.049 29.700 -0.442 0.000 0.971 154 E HN 0.450 nan 8.360 nan 0.000 0.438 155 P HA 0.254 nan 4.420 nan 0.000 0.288 155 P C -1.165 176.139 177.300 0.008 0.000 1.297 155 P CA -0.637 62.454 63.100 -0.015 0.000 0.864 155 P CB 1.081 32.748 31.700 -0.054 0.000 1.237 156 V N -3.200 116.672 119.914 -0.070 0.000 2.815 156 V HA 0.869 4.989 4.120 -0.000 0.000 0.314 156 V C -0.260 175.762 176.094 -0.121 0.000 1.064 156 V CA -0.708 61.493 62.300 -0.165 0.000 0.952 156 V CB 1.217 32.780 31.823 -0.434 0.000 1.020 156 V HN 0.751 nan 8.190 nan 0.000 0.439 157 T N 1.947 116.430 114.554 -0.117 0.000 2.809 157 T HA 0.663 5.013 4.350 -0.000 0.000 0.296 157 T C -0.762 173.866 174.700 -0.120 0.000 1.015 157 T CA -0.353 61.690 62.100 -0.095 0.000 0.954 157 T CB 0.997 69.819 68.868 -0.077 0.000 0.950 157 T HN 1.036 nan 8.240 nan 0.000 0.450 158 L N 4.400 125.550 121.223 -0.122 0.000 2.296 158 L HA 0.788 5.128 4.340 -0.000 0.000 0.286 158 L C 0.045 176.809 176.870 -0.176 0.000 1.023 158 L CA -0.124 54.605 54.840 -0.185 0.000 0.812 158 L CB 1.497 43.445 42.059 -0.184 0.000 1.223 158 L HN 1.052 nan 8.230 nan 0.000 0.421 159 T N -0.330 114.075 114.554 -0.249 0.000 2.864 159 T HA 0.601 4.951 4.350 -0.000 0.000 0.289 159 T C -1.360 173.135 174.700 -0.341 0.000 1.082 159 T CA -0.679 61.322 62.100 -0.166 0.000 1.009 159 T CB 1.158 69.994 68.868 -0.053 0.000 1.234 159 T HN 0.554 nan 8.240 nan 0.000 0.526 160 W N 0.786 122.073 121.300 -0.021 0.000 2.600 160 W HA 0.550 5.210 4.660 0.000 0.000 0.325 160 W C -0.073 176.441 176.519 -0.007 0.000 1.034 160 W CA -0.487 56.848 57.345 -0.016 0.000 1.226 160 W CB 0.933 30.378 29.460 -0.025 0.000 1.379 160 W HN 0.825 nan 8.180 nan 0.000 0.466 161 N N 1.637 120.459 118.700 0.203 0.000 2.721 161 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 161 N C 0.166 175.719 175.510 0.073 0.000 1.072 161 N CA 1.685 54.810 53.050 0.125 0.000 0.710 161 N CB -1.796 36.772 38.487 0.134 0.000 0.993 161 N HN 0.533 nan 8.380 nan 0.000 0.547 162 S N -3.100 112.623 115.700 0.039 0.000 3.587 162 S HA -0.109 4.361 4.470 -0.000 0.000 0.337 162 S C 1.352 175.967 174.600 0.026 0.000 1.119 162 S CA 1.708 59.916 58.200 0.013 0.000 0.976 162 S CB -1.618 61.587 63.200 0.009 0.000 0.922 162 S HN 1.710 nan 8.310 nan 0.000 0.503 163 G N -0.709 108.122 108.800 0.052 0.000 2.194 163 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.236 163 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.236 163 G C 0.756 175.691 174.900 0.058 0.000 0.987 163 G CA 0.528 45.661 45.100 0.054 0.000 0.635 163 G HN 0.876 nan 8.290 nan 0.000 0.520 164 S N -0.817 114.921 115.700 0.064 0.000 2.481 164 S HA 0.192 4.662 4.470 -0.000 0.000 0.231 164 S C 0.747 175.379 174.600 0.053 0.000 0.996 164 S CA 1.153 59.384 58.200 0.052 0.000 0.942 164 S CB 0.113 63.344 63.200 0.051 0.000 0.768 164 S HN 0.713 nan 8.310 nan 0.000 0.520 165 L N 1.806 123.078 121.223 0.082 0.000 2.408 165 L HA 0.399 4.739 4.340 -0.000 0.000 0.257 165 L C 0.813 177.708 176.870 0.042 0.000 1.053 165 L CA -0.093 54.775 54.840 0.046 0.000 0.922 165 L CB 0.704 42.791 42.059 0.047 0.000 1.261 165 L HN 0.057 nan 8.230 nan 0.000 0.458 166 S N 0.218 115.923 115.700 0.009 0.000 2.499 166 S HA 0.170 4.640 4.470 -0.000 0.000 0.225 166 S C 0.948 175.510 174.600 -0.064 0.000 1.050 166 S CA 0.276 58.477 58.200 0.000 0.000 0.928 166 S CB -0.045 63.158 63.200 0.006 0.000 0.803 166 S HN 0.518 nan 8.310 nan 0.000 0.506 167 S N 0.827 116.481 115.700 -0.076 0.000 2.564 167 S HA 0.482 4.952 4.470 -0.000 0.000 0.278 167 S C 1.092 175.595 174.600 -0.162 0.000 1.333 167 S CA 0.490 58.627 58.200 -0.105 0.000 1.048 167 S CB 0.033 63.188 63.200 -0.075 0.000 0.900 167 S HN 1.562 nan 8.310 nan 0.000 0.505 168 G N 2.380 111.059 108.800 -0.202 0.000 2.198 168 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.257 168 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.257 168 G C -0.173 174.507 174.900 -0.368 0.000 1.042 168 G CA 0.189 45.133 45.100 -0.260 0.000 0.791 168 G HN 0.888 nan 8.290 nan 0.000 0.502 169 V N 1.055 120.725 119.914 -0.406 0.000 2.628 169 V HA 0.682 4.802 4.120 -0.000 0.000 0.306 169 V C -0.203 175.590 176.094 -0.502 0.000 1.045 169 V CA -1.017 61.063 62.300 -0.368 0.000 0.905 169 V CB 1.975 33.694 31.823 -0.174 0.000 0.997 169 V HN 0.374 nan 8.190 nan 0.000 0.436 170 H N 1.757 120.749 119.070 -0.129 0.000 2.953 170 H HA 0.329 4.885 4.556 -0.000 0.000 0.290 170 H C -0.569 174.543 175.328 -0.361 0.000 1.113 170 H CA -0.401 55.457 56.048 -0.318 0.000 1.454 170 H CB 1.617 31.126 29.762 -0.423 0.000 1.525 170 H HN 0.540 nan 8.280 nan 0.000 0.505 171 T N 4.615 119.089 114.554 -0.133 0.000 2.728 171 T HA 0.267 4.617 4.350 -0.000 0.000 0.296 171 T C 0.492 175.121 174.700 -0.118 0.000 0.940 171 T CA -0.328 61.762 62.100 -0.016 0.000 1.013 171 T CB 0.007 68.913 68.868 0.065 0.000 0.912 171 T HN 0.152 nan 8.240 nan 0.000 0.484 172 F N 4.513 124.537 119.950 0.122 0.000 2.371 172 F HA 0.380 4.907 4.527 -0.000 0.000 0.329 172 F C -1.425 174.432 175.800 0.093 0.000 1.107 172 F CA -2.429 55.630 58.000 0.098 0.000 1.137 172 F CB 0.212 39.264 39.000 0.088 0.000 1.214 172 F HN 0.342 nan 8.300 nan 0.000 0.536 173 P HA 0.136 nan 4.420 nan 0.000 0.268 173 P C -0.880 176.544 177.300 0.207 0.000 1.205 173 P CA -0.370 62.839 63.100 0.182 0.000 0.771 173 P CB 0.500 32.287 31.700 0.145 0.000 0.858 174 A N 2.860 125.798 122.820 0.196 0.000 2.498 174 A HA 0.363 4.683 4.320 -0.000 0.000 0.239 174 A C 0.064 177.795 177.584 0.245 0.000 1.068 174 A CA -0.056 52.129 52.037 0.247 0.000 0.766 174 A CB -0.090 19.064 19.000 0.257 0.000 1.003 174 A HN 0.389 nan 8.150 nan 0.000 0.497 175 V N 2.713 122.763 119.914 0.226 0.000 2.769 175 V HA 0.432 4.552 4.120 -0.000 0.000 0.312 175 V C -0.422 175.724 176.094 0.086 0.000 1.061 175 V CA -0.680 61.713 62.300 0.156 0.000 0.931 175 V CB 1.681 33.557 31.823 0.089 0.000 1.010 175 V HN 0.845 nan 8.190 nan 0.000 0.433 176 L N 4.646 125.853 121.223 -0.027 0.000 2.289 176 L HA 0.658 4.997 4.340 -0.000 0.000 0.285 176 L C -0.403 176.367 176.870 -0.167 0.000 1.049 176 L CA 0.273 54.950 54.840 -0.272 0.000 0.804 176 L CB 1.298 43.150 42.059 -0.344 0.000 1.195 176 L HN 0.834 nan 8.230 nan 0.000 0.428 177 Q N 3.284 122.972 119.800 -0.186 0.000 2.271 177 Q HA 0.354 4.694 4.340 -0.000 0.000 0.268 177 Q C -0.348 175.574 176.000 -0.130 0.000 1.021 177 Q CA 0.064 55.796 55.803 -0.118 0.000 0.802 177 Q CB 1.184 29.882 28.738 -0.067 0.000 1.282 177 Q HN 0.901 nan 8.270 nan 0.000 0.431 178 S N 2.352 117.985 115.700 -0.112 0.000 3.550 178 S HA -0.245 4.225 4.470 -0.000 0.000 0.372 178 S C -0.227 174.283 174.600 -0.150 0.000 0.966 178 S CA 1.183 59.319 58.200 -0.108 0.000 1.229 178 S CB -1.938 61.215 63.200 -0.078 0.000 0.917 178 S HN 0.904 nan 8.310 nan 0.000 0.496 179 D N -1.727 118.555 120.400 -0.197 0.000 2.837 179 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 179 D C 0.163 176.278 176.300 -0.307 0.000 1.033 179 D CA 1.920 55.762 54.000 -0.263 0.000 1.021 179 D CB -1.337 39.306 40.800 -0.262 0.000 1.101 179 D HN 0.807 nan 8.370 nan 0.000 0.431 180 L N -0.342 120.723 121.223 -0.263 0.000 2.333 180 L HA 0.527 4.867 4.340 -0.000 0.000 0.269 180 L C 0.042 176.683 176.870 -0.381 0.000 1.010 180 L CA -1.103 53.608 54.840 -0.215 0.000 0.818 180 L CB 1.063 43.063 42.059 -0.098 0.000 1.306 180 L HN -0.216 nan 8.230 nan 0.000 0.430 181 Y N -0.154 119.935 120.300 -0.351 0.000 2.320 181 Y HA 0.429 4.979 4.550 -0.000 0.000 0.324 181 Y C 0.447 176.094 175.900 -0.421 0.000 1.190 181 Y CA -0.212 57.572 58.100 -0.525 0.000 1.215 181 Y CB 1.858 39.735 38.460 -0.973 0.000 1.221 181 Y HN 0.411 nan 8.280 nan 0.000 0.486 182 T N 4.511 119.100 114.554 0.058 0.000 2.893 182 T HA 0.678 5.028 4.350 -0.000 0.000 0.291 182 T C -1.452 173.425 174.700 0.294 0.000 1.028 182 T CA -0.747 61.476 62.100 0.205 0.000 0.995 182 T CB 1.337 70.278 68.868 0.122 0.000 1.051 182 T HN 0.580 nan 8.240 nan 0.000 0.470 183 L N 1.835 123.253 121.223 0.325 0.000 2.465 183 L HA 0.858 5.198 4.340 -0.000 0.000 0.257 183 L C -1.084 175.913 176.870 0.212 0.000 0.988 183 L CA -0.463 54.542 54.840 0.275 0.000 0.827 183 L CB 2.079 44.319 42.059 0.302 0.000 1.397 183 L HN 0.837 nan 8.230 nan 0.000 0.410 184 S N 1.510 117.353 115.700 0.239 0.000 2.627 184 S HA 0.846 5.316 4.470 -0.000 0.000 0.283 184 S C -1.013 173.824 174.600 0.394 0.000 1.127 184 S CA -0.629 57.721 58.200 0.250 0.000 0.863 184 S CB 1.855 65.158 63.200 0.171 0.000 1.121 184 S HN 0.780 nan 8.310 nan 0.000 0.479 185 S N 0.414 116.346 115.700 0.388 0.000 2.541 185 S HA 0.785 5.255 4.470 -0.000 0.000 0.271 185 S C -0.987 173.916 174.600 0.506 0.000 1.133 185 S CA -0.328 58.154 58.200 0.470 0.000 0.876 185 S CB 1.451 64.910 63.200 0.431 0.000 1.105 185 S HN 1.534 nan 8.310 nan 0.000 0.470 186 S N 2.122 118.066 115.700 0.406 0.000 2.568 186 S HA 0.868 5.338 4.470 -0.000 0.000 0.302 186 S C -0.993 173.538 174.600 -0.116 0.000 1.082 186 S CA -0.709 57.608 58.200 0.194 0.000 1.009 186 S CB 1.594 64.941 63.200 0.245 0.000 1.069 186 S HN 1.122 nan 8.310 nan 0.000 0.500 187 V N 1.831 121.495 119.914 -0.417 0.000 2.686 187 V HA 0.722 4.842 4.120 -0.000 0.000 0.306 187 V C -1.048 174.793 176.094 -0.422 0.000 1.065 187 V CA -0.078 61.838 62.300 -0.641 0.000 0.894 187 V CB 2.096 33.104 31.823 -1.358 0.000 1.004 187 V HN 1.159 nan 8.190 nan 0.000 0.424 188 T N 6.180 120.553 114.554 -0.302 0.000 2.829 188 T HA 0.791 5.141 4.350 -0.000 0.000 0.280 188 T C -0.458 174.135 174.700 -0.178 0.000 0.999 188 T CA -0.270 61.711 62.100 -0.198 0.000 0.983 188 T CB 1.524 70.326 68.868 -0.110 0.000 0.968 188 T HN 1.225 nan 8.240 nan 0.000 0.446 189 V N -0.384 119.453 119.914 -0.129 0.000 3.182 189 V HA 0.885 5.005 4.120 -0.000 0.000 0.308 189 V C 0.116 176.197 176.094 -0.022 0.000 1.240 189 V CA -1.282 60.974 62.300 -0.073 0.000 1.063 189 V CB 1.342 33.131 31.823 -0.057 0.000 1.076 189 V HN 0.942 nan 8.190 nan 0.000 0.446 190 T N -1.108 113.448 114.554 0.003 0.000 2.913 190 T HA 0.283 4.632 4.350 -0.000 0.000 0.297 190 T C 1.053 175.787 174.700 0.056 0.000 1.029 190 T CA 0.529 62.642 62.100 0.022 0.000 1.104 190 T CB 1.031 69.910 68.868 0.017 0.000 0.964 190 T HN 0.909 nan 8.240 nan 0.000 0.532 191 S N 1.511 117.247 115.700 0.060 0.000 2.442 191 S HA -0.108 4.362 4.470 -0.000 0.000 0.236 191 S C 2.234 176.884 174.600 0.083 0.000 1.007 191 S CA 1.193 59.448 58.200 0.091 0.000 0.965 191 S CB -0.540 62.703 63.200 0.070 0.000 0.773 191 S HN 0.950 nan 8.310 nan 0.000 0.504 192 S N 0.752 116.485 115.700 0.054 0.000 2.522 192 S HA -0.021 4.449 4.470 -0.000 0.000 0.227 192 S C 1.648 176.276 174.600 0.047 0.000 0.986 192 S CA 0.836 59.059 58.200 0.038 0.000 0.929 192 S CB -0.570 62.644 63.200 0.023 0.000 0.769 192 S HN 0.447 nan 8.310 nan 0.000 0.529 193 T N 0.165 114.766 114.554 0.079 0.000 2.770 193 T HA 0.055 4.405 4.350 -0.000 0.000 0.258 193 T C 0.042 174.840 174.700 0.163 0.000 1.039 193 T CA 0.718 62.879 62.100 0.101 0.000 1.143 193 T CB -0.148 68.781 68.868 0.101 0.000 0.866 193 T HN 0.672 nan 8.240 nan 0.000 0.428 194 W N 2.831 124.126 121.300 -0.009 0.000 2.736 194 W HA 0.444 5.104 4.660 -0.000 0.000 0.335 194 W C -2.314 174.207 176.519 0.002 0.000 1.059 194 W CA -2.271 55.073 57.345 -0.002 0.000 1.226 194 W CB 1.644 31.100 29.460 -0.008 0.000 1.416 194 W HN -0.147 nan 8.180 nan 0.000 0.505 195 P HA -0.040 nan 4.420 nan 0.000 0.257 195 P C 1.253 178.225 177.300 -0.547 0.000 1.281 195 P CA 0.938 63.194 63.100 -1.406 0.000 0.826 195 P CB 0.206 31.003 31.700 -1.504 0.000 1.237 196 S N -0.524 115.018 115.700 -0.262 0.000 2.374 196 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 196 S C 0.996 175.548 174.600 -0.079 0.000 1.037 196 S CA 0.806 58.926 58.200 -0.133 0.000 1.024 196 S CB -0.863 62.298 63.200 -0.066 0.000 0.861 196 S HN 0.284 nan 8.310 nan 0.000 0.456 197 Q N 0.843 120.628 119.800 -0.025 0.000 2.266 197 Q HA 0.584 4.924 4.340 -0.000 0.000 0.261 197 Q C -0.894 175.170 176.000 0.107 0.000 0.985 197 Q CA -0.487 55.340 55.803 0.040 0.000 0.873 197 Q CB 1.814 30.594 28.738 0.070 0.000 1.306 197 Q HN 0.260 nan 8.270 nan 0.000 0.447 198 S N 1.736 117.503 115.700 0.112 0.000 2.528 198 S HA 0.385 4.855 4.470 -0.000 0.000 0.277 198 S C -0.528 174.217 174.600 0.241 0.000 1.297 198 S CA -0.365 57.937 58.200 0.169 0.000 1.052 198 S CB 0.095 63.361 63.200 0.110 0.000 0.917 198 S HN 0.412 nan 8.310 nan 0.000 0.492 199 I N 4.582 125.359 120.570 0.346 0.000 2.411 199 I HA 0.263 4.433 4.170 -0.000 0.000 0.284 199 I C -0.321 175.988 176.117 0.321 0.000 1.012 199 I CA -0.362 61.123 61.300 0.309 0.000 1.119 199 I CB 2.045 40.183 38.000 0.230 0.000 1.261 199 I HN 0.463 nan 8.210 nan 0.000 0.448 200 T N 4.617 119.335 114.554 0.274 0.000 2.829 200 T HA 0.209 4.559 4.350 -0.000 0.000 0.280 200 T C -0.526 174.211 174.700 0.062 0.000 0.999 200 T CA -0.329 61.872 62.100 0.168 0.000 0.983 200 T CB 1.646 70.569 68.868 0.092 0.000 0.968 200 T HN 0.601 nan 8.240 nan 0.000 0.446 201 c N 4.013 122.523 118.600 -0.150 0.000 2.527 201 c HA 0.476 5.046 4.570 -0.000 0.000 0.396 201 c C 0.048 173.921 174.090 -0.362 0.000 1.289 201 c CA -0.559 55.417 56.329 -0.589 0.000 2.047 201 c CB -1.300 40.838 42.510 -0.620 0.000 2.568 201 c HN 0.950 nan 8.230 nan 0.000 0.573 202 N N 3.916 122.372 118.700 -0.408 0.000 2.623 202 N HA 0.437 5.177 4.740 -0.000 0.000 0.256 202 N C -1.280 174.087 175.510 -0.238 0.000 1.045 202 N CA -0.451 52.454 53.050 -0.242 0.000 0.863 202 N CB 1.640 40.027 38.487 -0.166 0.000 1.182 202 N HN 0.456 nan 8.380 nan 0.000 0.523 203 V N 1.304 121.093 119.914 -0.208 0.000 2.427 203 V HA 0.799 4.918 4.120 -0.000 0.000 0.286 203 V C -0.043 175.968 176.094 -0.139 0.000 1.034 203 V CA -0.649 61.536 62.300 -0.192 0.000 0.893 203 V CB 1.295 32.992 31.823 -0.210 0.000 0.982 203 V HN 0.671 nan 8.190 nan 0.000 0.452 204 A N 3.491 126.237 122.820 -0.124 0.000 2.335 204 A HA 0.596 4.916 4.320 -0.000 0.000 0.304 204 A C -0.679 176.873 177.584 -0.054 0.000 1.118 204 A CA -0.485 51.504 52.037 -0.081 0.000 0.757 204 A CB 0.720 19.672 19.000 -0.079 0.000 1.188 204 A HN 0.948 nan 8.150 nan 0.000 0.460 205 H N 5.125 124.113 119.070 -0.137 0.000 2.697 205 H HA 0.287 4.843 4.556 -0.000 0.000 0.270 205 H C -2.235 173.050 175.328 -0.072 0.000 1.188 205 H CA -1.844 54.128 56.048 -0.127 0.000 1.322 205 H CB 1.508 31.193 29.762 -0.128 0.000 1.405 205 H HN 0.366 nan 8.280 nan 0.000 0.502 206 P HA -0.120 nan 4.420 nan 0.000 0.218 206 P C 1.358 178.495 177.300 -0.272 0.000 1.148 206 P CA 1.400 64.365 63.100 -0.224 0.000 0.822 206 P CB 0.205 31.796 31.700 -0.182 0.000 0.784 207 A N -0.013 122.494 122.820 -0.522 0.000 2.019 207 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 207 A C 2.052 179.571 177.584 -0.108 0.000 1.164 207 A CA 2.082 53.915 52.037 -0.340 0.000 0.644 207 A CB -1.191 17.565 19.000 -0.406 0.000 0.805 207 A HN 0.361 nan 8.150 nan 0.000 0.449 208 S N -2.247 113.441 115.700 -0.019 0.000 2.578 208 S HA 0.300 4.770 4.470 -0.000 0.000 0.231 208 S C 0.479 175.117 174.600 0.064 0.000 0.994 208 S CA 0.635 58.916 58.200 0.136 0.000 0.956 208 S CB -0.236 63.152 63.200 0.314 0.000 0.870 208 S HN 0.734 nan 8.310 nan 0.000 0.494 209 S N 1.524 117.224 115.700 0.001 0.000 3.614 209 S HA -0.136 4.334 4.470 -0.000 0.000 0.360 209 S C 0.318 174.921 174.600 0.006 0.000 1.023 209 S CA 0.987 59.182 58.200 -0.009 0.000 1.114 209 S CB -2.591 60.606 63.200 -0.004 0.000 0.907 209 S HN 1.124 nan 8.310 nan 0.000 0.470 210 T N -1.421 113.145 114.554 0.020 0.000 2.856 210 T HA 0.743 5.093 4.350 -0.000 0.000 0.283 210 T C -0.811 173.884 174.700 -0.009 0.000 1.008 210 T CA -0.917 61.193 62.100 0.016 0.000 0.997 210 T CB 2.184 71.074 68.868 0.038 0.000 0.992 210 T HN 0.220 nan 8.240 nan 0.000 0.454 211 K N 2.076 122.461 120.400 -0.025 0.000 2.637 211 K HA 0.569 4.889 4.320 -0.000 0.000 0.248 211 K C -1.557 175.013 176.600 -0.050 0.000 0.971 211 K CA -0.707 55.554 56.287 -0.043 0.000 0.858 211 K CB 2.386 34.862 32.500 -0.039 0.000 1.170 211 K HN 0.492 nan 8.250 nan 0.000 0.443 212 V N 2.486 122.357 119.914 -0.071 0.000 2.555 212 V HA 0.371 4.491 4.120 -0.000 0.000 0.302 212 V C -0.734 175.307 176.094 -0.088 0.000 1.038 212 V CA -0.838 61.416 62.300 -0.075 0.000 0.887 212 V CB 1.992 33.759 31.823 -0.093 0.000 0.991 212 V HN 0.647 nan 8.190 nan 0.000 0.434 213 D N 3.735 124.095 120.400 -0.067 0.000 2.375 213 D HA 0.530 5.170 4.640 -0.000 0.000 0.247 213 D C -0.507 175.765 176.300 -0.047 0.000 1.061 213 D CA -0.544 53.417 54.000 -0.065 0.000 0.834 213 D CB 1.991 42.768 40.800 -0.037 0.000 1.247 213 D HN 0.255 nan 8.370 nan 0.000 0.489 214 K N 1.704 122.072 120.400 -0.053 0.000 2.604 214 K HA 0.211 4.531 4.320 -0.000 0.000 0.247 214 K C -0.374 176.250 176.600 0.039 0.000 0.956 214 K CA -0.624 55.658 56.287 -0.009 0.000 0.896 214 K CB 2.516 35.001 32.500 -0.024 0.000 1.131 214 K HN 0.287 nan 8.250 nan 0.000 0.440 215 K N 4.111 124.558 120.400 0.078 0.000 2.383 215 K HA 0.144 4.464 4.320 -0.000 0.000 0.286 215 K C 0.125 176.838 176.600 0.188 0.000 1.051 215 K CA -0.487 55.883 56.287 0.139 0.000 0.974 215 K CB 0.456 33.031 32.500 0.125 0.000 0.968 215 K HN 0.367 nan 8.250 nan 0.000 0.475 216 I N 5.211 125.938 120.570 0.261 0.000 2.494 216 I HA 0.035 4.205 4.170 -0.000 0.000 0.289 216 I C 0.472 176.867 176.117 0.464 0.000 1.106 216 I CA 0.435 61.915 61.300 0.301 0.000 1.369 216 I CB 0.166 38.285 38.000 0.198 0.000 1.410 216 I HN 0.631 nan 8.210 nan 0.000 0.523 217 E N 8.022 128.433 120.200 0.352 0.000 2.191 217 E HA 0.461 4.811 4.350 -0.000 0.000 0.274 217 E C -2.243 174.568 176.600 0.351 0.000 0.948 217 E CA -1.816 54.763 56.400 0.300 0.000 0.802 217 E CB 1.347 31.143 29.700 0.160 0.000 1.137 217 E HN 0.279 nan 8.360 nan 0.000 0.397 218 P HA 0.129 nan 4.420 nan 0.000 0.271 218 P C -0.415 176.967 177.300 0.138 0.000 1.218 218 P CA -0.082 63.147 63.100 0.215 0.000 0.780 218 P CB 0.555 32.223 31.700 -0.053 0.000 0.901 219 R N 1.395 121.980 120.500 0.142 0.000 2.442 219 R HA 0.448 4.788 4.340 -0.000 0.000 0.291 219 R C 1.041 177.376 176.300 0.058 0.000 1.069 219 R CA -0.111 56.044 56.100 0.092 0.000 1.022 219 R CB 0.380 30.732 30.300 0.086 0.000 0.976 219 R HN 0.599 nan 8.270 nan 0.000 0.443 220 G N 2.982 111.807 108.800 0.043 0.000 2.583 220 G HA2 0.444 4.404 3.960 -0.000 0.000 0.280 220 G HA3 0.444 4.404 3.960 -0.000 0.000 0.280 220 G C -1.677 173.237 174.900 0.023 0.000 1.376 220 G CA -0.860 44.256 45.100 0.026 0.000 1.043 220 G HN 0.420 nan 8.290 nan 0.000 0.538 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.108 63.100 0.014 0.000 0.800 221 P CB 0.000 31.706 31.700 0.010 0.000 0.726