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 2vdq_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 0.000 176.560 176.600 -0.067 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 -0.036 0.000 0.812 2 V N 3.965 123.762 119.914 -0.195 0.000 2.585 2 V HA 0.116 4.236 4.120 -0.000 0.000 0.296 2 V C 0.134 176.056 176.094 -0.287 0.000 1.035 2 V CA 0.864 62.984 62.300 -0.301 0.000 1.084 2 V CB 1.116 32.421 31.823 -0.863 0.000 0.953 2 V HN 0.637 nan 8.190 nan 0.000 0.483 3 Q N 4.063 123.864 119.800 0.001 0.000 2.281 3 Q HA 0.486 4.825 4.340 -0.000 0.000 0.263 3 Q C -2.038 174.047 176.000 0.142 0.000 0.989 3 Q CA -0.799 55.009 55.803 0.009 0.000 0.852 3 Q CB 1.801 30.539 28.738 -0.001 0.000 1.337 3 Q HN 0.619 nan 8.270 nan 0.000 0.418 4 L N 3.424 124.703 121.223 0.094 0.000 2.265 4 L HA 0.402 4.742 4.340 -0.000 0.000 0.289 4 L C -0.450 176.444 176.870 0.041 0.000 1.033 4 L CA 0.097 54.990 54.840 0.090 0.000 0.814 4 L CB 1.513 43.608 42.059 0.059 0.000 1.203 4 L HN 0.531 nan 8.230 nan 0.000 0.423 5 Q N 3.673 123.479 119.800 0.010 0.000 2.400 5 Q HA 0.398 4.738 4.340 -0.000 0.000 0.255 5 Q C -0.796 175.209 176.000 0.010 0.000 1.008 5 Q CA -0.361 55.448 55.803 0.009 0.000 0.841 5 Q CB 1.593 30.326 28.738 -0.008 0.000 1.220 5 Q HN 0.542 nan 8.270 nan 0.000 0.474 6 Q N 0.805 120.628 119.800 0.037 0.000 2.221 6 Q HA 0.348 4.688 4.340 -0.000 0.000 0.242 6 Q C -0.021 176.016 176.000 0.062 0.000 0.940 6 Q CA -0.534 55.309 55.803 0.066 0.000 0.896 6 Q CB 1.388 30.185 28.738 0.099 0.000 1.226 6 Q HN 0.657 nan 8.270 nan 0.000 0.463 7 S N -0.097 115.651 115.700 0.081 0.000 2.600 7 S HA 0.424 4.894 4.470 -0.000 0.000 0.265 7 S C 0.478 175.110 174.600 0.052 0.000 1.325 7 S CA -0.605 57.631 58.200 0.060 0.000 1.002 7 S CB 0.716 63.956 63.200 0.068 0.000 0.921 7 S HN 0.701 nan 8.310 nan 0.000 0.554 8 G N -0.252 108.570 108.800 0.036 0.000 2.616 8 G HA2 0.516 4.476 3.960 -0.000 0.000 0.268 8 G HA3 0.516 4.476 3.960 -0.000 0.000 0.268 8 G C 0.206 175.121 174.900 0.025 0.000 1.213 8 G CA -0.583 44.533 45.100 0.026 0.000 0.926 8 G HN 1.236 nan 8.290 nan 0.000 0.523 9 A N -0.123 122.708 122.820 0.018 0.000 2.561 9 A HA 0.403 4.723 4.320 -0.000 0.000 0.234 9 A C 0.333 177.927 177.584 0.017 0.000 1.055 9 A CA 0.359 52.408 52.037 0.019 0.000 0.756 9 A CB 0.139 19.142 19.000 0.004 0.000 0.986 9 A HN 0.522 nan 8.150 nan 0.000 0.505 10 E N 0.703 120.919 120.200 0.027 0.000 2.187 10 E HA 0.448 4.798 4.350 -0.000 0.000 0.268 10 E C -1.507 175.117 176.600 0.040 0.000 0.896 10 E CA -0.733 55.682 56.400 0.025 0.000 0.766 10 E CB 2.026 31.735 29.700 0.016 0.000 1.142 10 E HN 0.474 nan 8.360 nan 0.000 0.408 11 L N 4.027 125.274 121.223 0.040 0.000 2.319 11 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 11 L C -0.976 175.941 176.870 0.080 0.000 1.005 11 L CA -0.811 54.073 54.840 0.074 0.000 0.828 11 L CB 1.299 43.395 42.059 0.062 0.000 1.227 11 L HN 0.329 nan 8.230 nan 0.000 0.415 12 V N 1.630 121.598 119.914 0.090 0.000 3.078 12 V HA 0.665 4.785 4.120 -0.000 0.000 0.311 12 V C -0.582 175.553 176.094 0.069 0.000 1.138 12 V CA -1.084 61.254 62.300 0.063 0.000 1.007 12 V CB 1.892 33.734 31.823 0.031 0.000 1.045 12 V HN 0.667 nan 8.190 nan 0.000 0.432 13 K N 2.285 122.712 120.400 0.045 0.000 2.118 13 K HA 0.511 4.831 4.320 -0.000 0.000 0.267 13 K C -2.656 173.957 176.600 0.021 0.000 0.991 13 K CA -1.684 54.623 56.287 0.033 0.000 0.916 13 K CB 1.347 33.860 32.500 0.021 0.000 1.041 13 K HN 0.559 nan 8.250 nan 0.000 0.455 14 P HA -0.074 nan 4.420 nan 0.000 0.269 14 P C 0.688 177.989 177.300 0.001 0.000 1.209 14 P CA 0.593 63.698 63.100 0.009 0.000 0.776 14 P CB 0.548 32.250 31.700 0.003 0.000 0.876 15 G N 0.637 109.436 108.800 -0.001 0.000 2.267 15 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.257 15 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.257 15 G C 0.479 175.372 174.900 -0.011 0.000 0.998 15 G CA 0.320 45.416 45.100 -0.007 0.000 0.620 15 G HN 0.893 nan 8.290 nan 0.000 0.529 16 A N -0.260 122.555 122.820 -0.009 0.000 2.250 16 A HA 0.870 5.190 4.320 -0.000 0.000 0.283 16 A C 0.702 178.271 177.584 -0.025 0.000 1.206 16 A CA 0.926 52.954 52.037 -0.015 0.000 0.840 16 A CB 0.692 19.687 19.000 -0.009 0.000 1.220 16 A HN 1.100 nan 8.150 nan 0.000 0.505 17 S N -2.164 113.516 115.700 -0.035 0.000 2.648 17 S HA 0.692 5.162 4.470 -0.000 0.000 0.305 17 S C -0.958 173.606 174.600 -0.060 0.000 1.094 17 S CA -0.519 57.650 58.200 -0.053 0.000 0.983 17 S CB 1.676 64.839 63.200 -0.061 0.000 1.101 17 S HN 1.118 nan 8.310 nan 0.000 0.514 18 V N 1.191 121.051 119.914 -0.089 0.000 3.012 18 V HA 0.631 4.751 4.120 -0.000 0.000 0.307 18 V C -1.628 174.382 176.094 -0.140 0.000 1.166 18 V CA -0.673 61.568 62.300 -0.099 0.000 0.974 18 V CB 2.167 33.932 31.823 -0.097 0.000 1.040 18 V HN 0.833 nan 8.190 nan 0.000 0.428 19 K N 5.811 126.142 120.400 -0.116 0.000 2.535 19 K HA 0.617 4.937 4.320 -0.000 0.000 0.253 19 K C -1.451 175.103 176.600 -0.076 0.000 0.953 19 K CA -0.581 55.634 56.287 -0.120 0.000 0.863 19 K CB 1.253 33.698 32.500 -0.091 0.000 1.111 19 K HN 0.671 nan 8.250 nan 0.000 0.431 20 L N 2.686 123.811 121.223 -0.164 0.000 2.357 20 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 20 L C 0.406 177.307 176.870 0.051 0.000 1.080 20 L CA -0.653 54.131 54.840 -0.094 0.000 0.803 20 L CB 1.566 43.487 42.059 -0.229 0.000 1.174 20 L HN 0.661 nan 8.230 nan 0.000 0.443 21 S N 0.960 116.753 115.700 0.155 0.000 2.607 21 S HA 0.674 5.144 4.470 -0.000 0.000 0.303 21 S C -0.818 173.877 174.600 0.160 0.000 1.086 21 S CA -0.781 57.478 58.200 0.098 0.000 0.995 21 S CB 2.066 65.276 63.200 0.017 0.000 1.084 21 S HN 0.771 nan 8.310 nan 0.000 0.507 22 c N 2.623 121.230 118.600 0.012 0.000 2.620 22 c HA 0.695 5.265 4.570 -0.000 0.000 0.356 22 c C -0.524 173.485 174.090 -0.135 0.000 1.082 22 c CA -0.053 56.257 56.329 -0.032 0.000 1.293 22 c CB -0.076 42.360 42.510 -0.124 0.000 1.836 22 c HN 0.969 nan 8.230 nan 0.000 0.453 23 T N 4.985 119.469 114.554 -0.116 0.000 2.795 23 T HA 0.663 5.013 4.350 -0.000 0.000 0.282 23 T C 0.379 174.968 174.700 -0.185 0.000 0.980 23 T CA -0.041 61.964 62.100 -0.158 0.000 1.012 23 T CB 1.485 70.279 68.868 -0.123 0.000 0.936 23 T HN 1.116 nan 8.240 nan 0.000 0.457 24 A N 2.651 125.268 122.820 -0.339 0.000 2.388 24 A HA 0.604 4.924 4.320 -0.000 0.000 0.257 24 A C 0.447 177.714 177.584 -0.529 0.000 1.095 24 A CA -0.406 51.204 52.037 -0.711 0.000 0.791 24 A CB 0.314 18.457 19.000 -1.427 0.000 1.029 24 A HN 0.697 nan 8.150 nan 0.000 0.489 25 S N 1.178 116.646 115.700 -0.386 0.000 2.614 25 S HA 0.562 5.031 4.470 -0.000 0.000 0.288 25 S C 0.500 175.091 174.600 -0.015 0.000 1.137 25 S CA 0.610 58.711 58.200 -0.165 0.000 0.992 25 S CB 0.663 63.825 63.200 -0.063 0.000 1.026 25 S HN 2.590 nan 8.310 nan 0.000 0.486 26 G N 3.125 111.913 108.800 -0.022 0.000 2.143 26 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.249 26 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.249 26 G C -0.150 174.884 174.900 0.223 0.000 0.981 26 G CA 0.804 45.955 45.100 0.084 0.000 0.665 26 G HN 1.853 nan 8.290 nan 0.000 0.528 27 F N -2.327 117.585 119.950 -0.062 0.000 2.858 27 F HA 0.658 5.185 4.527 -0.000 0.000 0.319 27 F C -1.195 174.573 175.800 -0.053 0.000 1.166 27 F CA -2.009 55.959 58.000 -0.054 0.000 0.899 27 F CB 0.247 39.211 39.000 -0.061 0.000 1.332 27 F HN -0.069 nan 8.300 nan 0.000 0.461 28 N N 1.794 120.477 118.700 -0.028 0.000 2.438 28 N HA 0.301 5.041 4.740 -0.000 0.000 0.282 28 N C 0.747 176.229 175.510 -0.047 0.000 1.037 28 N CA -0.438 52.529 53.050 -0.139 0.000 0.942 28 N CB 2.234 40.697 38.487 -0.040 0.000 1.136 28 N HN 0.843 nan 8.380 nan 0.000 0.481 29 I N 2.988 123.448 120.570 -0.184 0.000 2.315 29 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 29 I C 2.164 178.297 176.117 0.027 0.000 1.125 29 I CA 1.645 62.917 61.300 -0.045 0.000 1.392 29 I CB 0.002 37.936 38.000 -0.110 0.000 1.065 29 I HN 0.582 nan 8.210 nan 0.000 0.424 30 K N -0.849 119.544 120.400 -0.011 0.000 2.504 30 K HA -0.102 4.218 4.320 -0.000 0.000 0.195 30 K C 1.217 177.790 176.600 -0.045 0.000 1.036 30 K CA 1.125 57.393 56.287 -0.031 0.000 0.984 30 K CB -0.354 32.122 32.500 -0.040 0.000 0.788 30 K HN 0.225 nan 8.250 nan 0.000 0.488 31 D N 1.790 122.196 120.400 0.010 0.000 2.178 31 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 31 D C 0.990 177.207 176.300 -0.139 0.000 0.980 31 D CA 1.642 55.631 54.000 -0.018 0.000 0.842 31 D CB 0.135 40.983 40.800 0.081 0.000 0.948 31 D HN 0.593 nan 8.370 nan 0.000 0.472 32 T N -3.948 110.517 114.554 -0.148 0.000 2.787 32 T HA 0.373 4.723 4.350 -0.000 0.000 0.297 32 T C -0.426 174.134 174.700 -0.234 0.000 1.221 32 T CA -0.955 60.975 62.100 -0.283 0.000 1.006 32 T CB 0.651 69.404 68.868 -0.192 0.000 1.328 32 T HN -0.063 nan 8.240 nan 0.000 0.509 33 Y N 0.033 120.200 120.300 -0.222 0.000 2.597 33 Y HA 0.432 4.982 4.550 -0.000 0.000 0.336 33 Y C 0.463 176.238 175.900 -0.207 0.000 1.216 33 Y CA -0.398 57.566 58.100 -0.227 0.000 1.463 33 Y CB 0.628 38.933 38.460 -0.258 0.000 1.303 33 Y HN 0.385 nan 8.280 nan 0.000 0.576 34 V N 4.143 124.015 119.914 -0.070 0.000 2.487 34 V HA 0.272 4.392 4.120 -0.000 0.000 0.298 34 V C -0.234 175.696 176.094 -0.274 0.000 1.028 34 V CA -0.938 61.280 62.300 -0.136 0.000 0.860 34 V CB 1.141 32.901 31.823 -0.106 0.000 0.991 34 V HN 0.744 nan 8.190 nan 0.000 0.427 35 H N 2.069 121.031 119.070 -0.180 0.000 2.651 35 H HA 0.448 5.004 4.556 -0.000 0.000 0.353 35 H C -1.503 173.609 175.328 -0.360 0.000 1.178 35 H CA -0.569 55.399 56.048 -0.135 0.000 1.224 35 H CB 2.186 31.967 29.762 0.031 0.000 1.702 35 H HN 0.595 nan 8.280 nan 0.000 0.550 36 W N 0.946 122.195 121.300 -0.085 0.000 2.600 36 W HA 0.454 5.114 4.660 -0.000 0.000 0.325 36 W C -0.890 175.558 176.519 -0.119 0.000 1.034 36 W CA -0.444 56.847 57.345 -0.090 0.000 1.226 36 W CB 1.660 31.050 29.460 -0.116 0.000 1.379 36 W HN 0.145 nan 8.180 nan 0.000 0.466 37 V N 3.307 123.380 119.914 0.266 0.000 2.769 37 V HA 0.477 4.597 4.120 -0.000 0.000 0.312 37 V C -0.395 175.893 176.094 0.323 0.000 1.061 37 V CA -1.518 60.939 62.300 0.262 0.000 0.931 37 V CB 1.885 33.899 31.823 0.319 0.000 1.010 37 V HN 0.399 nan 8.190 nan 0.000 0.433 38 K N 3.013 123.515 120.400 0.170 0.000 2.182 38 K HA 0.610 4.930 4.320 -0.000 0.000 0.262 38 K C -0.921 175.729 176.600 0.083 0.000 0.957 38 K CA -0.554 55.706 56.287 -0.046 0.000 0.842 38 K CB 1.761 34.215 32.500 -0.078 0.000 1.099 38 K HN 0.785 nan 8.250 nan 0.000 0.438 39 Q N 3.764 123.582 119.800 0.029 0.000 2.337 39 Q HA 0.368 4.708 4.340 -0.000 0.000 0.270 39 Q C -1.405 174.616 176.000 0.035 0.000 1.043 39 Q CA -0.793 55.079 55.803 0.115 0.000 0.794 39 Q CB 1.653 30.558 28.738 0.279 0.000 1.281 39 Q HN 0.585 nan 8.270 nan 0.000 0.446 40 R N 3.389 123.924 120.500 0.057 0.000 2.744 40 R HA 0.342 4.682 4.340 -0.000 0.000 0.279 40 R C -1.941 174.395 176.300 0.060 0.000 0.977 40 R CA -1.985 54.146 56.100 0.051 0.000 0.906 40 R CB 1.545 31.877 30.300 0.055 0.000 1.197 40 R HN 0.456 nan 8.270 nan 0.000 0.463 41 P HA -0.222 nan 4.420 nan 0.000 0.216 41 P C 0.705 178.034 177.300 0.049 0.000 1.157 41 P CA 1.438 64.571 63.100 0.054 0.000 0.880 41 P CB 0.466 32.200 31.700 0.058 0.000 0.791 42 E N -1.096 119.134 120.200 0.049 0.000 2.127 42 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 42 E C 1.958 178.586 176.600 0.046 0.000 0.964 42 E CA 0.910 57.336 56.400 0.043 0.000 0.832 42 E CB -0.451 29.273 29.700 0.040 0.000 0.790 42 E HN 0.065 nan 8.360 nan 0.000 0.465 43 Q N -0.500 119.333 119.800 0.055 0.000 2.424 43 Q HA 0.282 4.622 4.340 -0.000 0.000 0.204 43 Q C 0.766 176.810 176.000 0.074 0.000 0.933 43 Q CA 0.550 56.391 55.803 0.064 0.000 0.929 43 Q CB 0.806 29.588 28.738 0.073 0.000 1.037 43 Q HN 0.331 nan 8.270 nan 0.000 0.511 44 G N 0.204 109.046 108.800 0.070 0.000 2.525 44 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 44 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 44 G C -0.834 174.125 174.900 0.099 0.000 1.238 44 G CA -0.526 44.617 45.100 0.072 0.000 0.926 44 G HN 0.169 nan 8.290 nan 0.000 0.574 45 L N 1.140 122.429 121.223 0.109 0.000 2.275 45 L HA 0.592 4.932 4.340 -0.000 0.000 0.288 45 L C 0.253 177.242 176.870 0.199 0.000 1.046 45 L CA -0.309 54.624 54.840 0.156 0.000 0.805 45 L CB 1.398 43.544 42.059 0.144 0.000 1.193 45 L HN 0.593 nan 8.230 nan 0.000 0.426 46 E N 2.389 122.734 120.200 0.242 0.000 2.224 46 E HA 0.151 4.501 4.350 -0.000 0.000 0.265 46 E C -1.545 175.251 176.600 0.325 0.000 0.878 46 E CA -0.747 55.842 56.400 0.314 0.000 0.759 46 E CB 2.224 32.160 29.700 0.392 0.000 1.164 46 E HN 0.406 nan 8.360 nan 0.000 0.414 47 W N 4.825 126.226 121.300 0.169 0.000 2.266 47 W HA 0.230 4.890 4.660 0.000 0.000 0.317 47 W C -0.109 176.463 176.519 0.089 0.000 1.310 47 W CA 0.036 57.452 57.345 0.118 0.000 1.207 47 W CB 0.411 29.935 29.460 0.106 0.000 1.199 47 W HN 0.645 nan 8.180 nan 0.000 0.544 48 I N 4.459 124.644 120.570 -0.641 0.000 2.729 48 I HA 0.375 4.545 4.170 -0.000 0.000 0.256 48 I C 1.434 176.971 176.117 -0.967 0.000 1.115 48 I CA 0.897 61.705 61.300 -0.820 0.000 1.446 48 I CB -0.362 37.208 38.000 -0.717 0.000 1.176 48 I HN 0.591 nan 8.210 nan 0.000 0.446 49 G N 0.708 108.618 108.800 -1.484 0.000 2.317 49 G HA2 0.442 4.402 3.960 -0.000 0.000 0.293 49 G HA3 0.442 4.402 3.960 -0.000 0.000 0.293 49 G C -1.598 172.897 174.900 -0.675 0.000 1.287 49 G CA -0.803 43.446 45.100 -1.419 0.000 0.850 49 G HN 0.251 nan 8.290 nan 0.000 0.515 50 R N -1.363 118.915 120.500 -0.370 0.000 2.764 50 R HA 0.857 5.197 4.340 -0.000 0.000 0.270 50 R C -1.673 174.500 176.300 -0.212 0.000 1.014 50 R CA -0.994 54.949 56.100 -0.261 0.000 0.904 50 R CB 1.994 32.045 30.300 -0.414 0.000 1.236 50 R HN 0.933 nan 8.270 nan 0.000 0.466 51 I N 0.679 121.184 120.570 -0.107 0.000 2.730 51 I HA 0.328 4.498 4.170 -0.000 0.000 0.298 51 I C -1.509 174.676 176.117 0.113 0.000 1.089 51 I CA -0.838 60.466 61.300 0.007 0.000 1.041 51 I CB 2.519 40.542 38.000 0.038 0.000 1.235 51 I HN 0.793 nan 8.210 nan 0.000 0.423 52 D N 7.873 128.373 120.400 0.166 0.000 2.467 52 D HA 0.382 5.022 4.640 -0.000 0.000 0.220 52 D C -2.011 174.292 176.300 0.005 0.000 1.103 52 D CA -2.457 51.607 54.000 0.106 0.000 0.886 52 D CB 1.581 42.463 40.800 0.137 0.000 1.025 52 D HN 0.192 nan 8.370 nan 0.000 0.514 53 P HA -0.070 nan 4.420 nan 0.000 0.222 53 P C 1.044 178.314 177.300 -0.051 0.000 1.147 53 P CA 0.767 63.854 63.100 -0.022 0.000 0.790 53 P CB 0.234 31.926 31.700 -0.014 0.000 0.780 54 A N 0.792 123.571 122.820 -0.069 0.000 1.978 54 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 54 A C 1.688 179.213 177.584 -0.099 0.000 1.170 54 A CA 2.266 54.259 52.037 -0.074 0.000 0.636 54 A CB -1.116 17.839 19.000 -0.076 0.000 0.810 54 A HN 0.396 nan 8.150 nan 0.000 0.448 55 N N -4.486 114.123 118.700 -0.151 0.000 2.118 55 N HA 0.309 5.049 4.740 -0.000 0.000 0.226 55 N C 0.862 176.100 175.510 -0.454 0.000 1.305 55 N CA 1.051 53.910 53.050 -0.318 0.000 0.890 55 N CB -0.004 38.233 38.487 -0.417 0.000 1.118 55 N HN 0.735 nan 8.380 nan 0.000 0.511 56 G N -0.640 108.017 108.800 -0.239 0.000 2.184 56 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 56 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 56 G C -0.631 174.225 174.900 -0.073 0.000 0.975 56 G CA 0.352 45.364 45.100 -0.146 0.000 0.642 56 G HN 0.329 nan 8.290 nan 0.000 0.536 57 Y N 2.155 122.490 120.300 0.059 0.000 2.526 57 Y HA 0.455 5.005 4.550 -0.000 0.000 0.330 57 Y C 1.393 177.319 175.900 0.043 0.000 1.156 57 Y CA 0.117 58.256 58.100 0.065 0.000 1.419 57 Y CB 0.613 39.123 38.460 0.083 0.000 1.250 57 Y HN 0.355 nan 8.280 nan 0.000 0.540 58 T N 1.367 116.031 114.554 0.184 0.000 2.924 58 T HA 0.761 5.111 4.350 -0.000 0.000 0.291 58 T C -0.801 173.852 174.700 -0.078 0.000 1.045 58 T CA -1.264 60.815 62.100 -0.035 0.000 1.015 58 T CB 2.317 71.106 68.868 -0.132 0.000 1.103 58 T HN 0.319 nan 8.240 nan 0.000 0.496 59 K N 0.993 121.235 120.400 -0.263 0.000 2.469 59 K HA 0.519 4.839 4.320 -0.000 0.000 0.254 59 K C -1.736 174.627 176.600 -0.394 0.000 0.939 59 K CA -0.589 55.632 56.287 -0.109 0.000 0.812 59 K CB 2.431 35.010 32.500 0.132 0.000 1.301 59 K HN 0.775 nan 8.250 nan 0.000 0.433 60 Y N -0.347 120.025 120.300 0.121 0.000 2.545 60 Y HA 0.166 4.716 4.550 -0.000 0.000 0.348 60 Y C 0.180 176.203 175.900 0.204 0.000 1.002 60 Y CA -0.945 57.166 58.100 0.019 0.000 1.039 60 Y CB 1.540 40.024 38.460 0.041 0.000 1.271 60 Y HN 0.503 nan 8.280 nan 0.000 0.467 61 D N 3.224 123.852 120.400 0.380 0.000 2.383 61 D HA 0.095 4.735 4.640 -0.000 0.000 0.252 61 D C -1.854 174.662 176.300 0.360 0.000 1.166 61 D CA -1.559 52.734 54.000 0.488 0.000 0.879 61 D CB 1.739 42.901 40.800 0.602 0.000 1.164 61 D HN 0.258 nan 8.370 nan 0.000 0.462 62 P HA -0.169 nan 4.420 nan 0.000 0.217 62 P C 0.993 178.332 177.300 0.066 0.000 1.148 62 P CA 1.436 64.623 63.100 0.144 0.000 0.834 62 P CB 0.243 32.008 31.700 0.109 0.000 0.783 63 K N -1.749 118.667 120.400 0.027 0.000 2.160 63 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 63 K C 1.137 177.509 176.600 -0.381 0.000 1.047 63 K CA 1.289 57.448 56.287 -0.213 0.000 0.930 63 K CB -0.437 31.848 32.500 -0.359 0.000 0.720 63 K HN 0.235 nan 8.250 nan 0.000 0.450 64 F N 0.312 120.293 119.950 0.051 0.000 2.653 64 F HA 0.156 4.683 4.527 -0.000 0.000 0.304 64 F C 0.519 176.267 175.800 -0.086 0.000 1.092 64 F CA -0.693 57.310 58.000 0.006 0.000 1.279 64 F CB 0.197 39.219 39.000 0.038 0.000 1.044 64 F HN -0.137 nan 8.300 nan 0.000 0.564 65 Q N 0.758 120.585 119.800 0.045 0.000 2.274 65 Q HA 0.372 4.712 4.340 -0.000 0.000 0.280 65 Q C 1.243 177.175 176.000 -0.114 0.000 1.047 65 Q CA 1.217 56.963 55.803 -0.095 0.000 0.907 65 Q CB 0.587 29.312 28.738 -0.021 0.000 1.171 65 Q HN 0.532 nan 8.270 nan 0.000 0.381 66 G N 3.460 112.144 108.800 -0.193 0.000 2.162 66 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.260 66 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.260 66 G C 0.651 175.494 174.900 -0.096 0.000 0.976 66 G CA 0.753 45.774 45.100 -0.131 0.000 0.655 66 G HN 0.650 nan 8.290 nan 0.000 0.533 67 K N -0.275 120.076 120.400 -0.082 0.000 2.362 67 K HA 0.668 4.988 4.320 -0.000 0.000 0.203 67 K C 1.366 177.928 176.600 -0.063 0.000 1.198 67 K CA 0.758 57.023 56.287 -0.037 0.000 0.908 67 K CB 0.310 32.834 32.500 0.039 0.000 1.236 67 K HN 0.748 nan 8.250 nan 0.000 0.487 68 A N 1.299 124.077 122.820 -0.069 0.000 2.301 68 A HA 0.458 4.778 4.320 -0.000 0.000 0.298 68 A C -0.908 176.559 177.584 -0.194 0.000 1.185 68 A CA -0.221 51.752 52.037 -0.106 0.000 0.830 68 A CB 0.968 19.954 19.000 -0.023 0.000 1.112 68 A HN 0.256 nan 8.150 nan 0.000 0.508 69 T N 3.490 117.983 114.554 -0.103 0.000 2.906 69 T HA 0.452 4.802 4.350 -0.000 0.000 0.302 69 T C -0.317 174.415 174.700 0.052 0.000 1.002 69 T CA 0.014 62.111 62.100 -0.005 0.000 0.988 69 T CB 0.371 69.209 68.868 -0.050 0.000 0.972 69 T HN 0.474 nan 8.240 nan 0.000 0.447 70 I N 3.921 124.621 120.570 0.217 0.000 2.365 70 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 70 I C 0.924 177.121 176.117 0.134 0.000 1.004 70 I CA -0.401 60.962 61.300 0.106 0.000 1.311 70 I CB 1.291 39.347 38.000 0.094 0.000 1.401 70 I HN 0.667 nan 8.210 nan 0.000 0.491 71 T N 2.377 117.025 114.554 0.157 0.000 2.838 71 T HA 0.928 5.278 4.350 -0.000 0.000 0.292 71 T C -0.743 174.110 174.700 0.255 0.000 1.113 71 T CA -0.948 61.253 62.100 0.168 0.000 1.008 71 T CB 2.225 71.162 68.868 0.114 0.000 1.259 71 T HN 0.756 nan 8.240 nan 0.000 0.520 72 A N 0.307 123.254 122.820 0.212 0.000 2.594 72 A HA 0.734 5.054 4.320 -0.000 0.000 0.295 72 A C -1.967 175.720 177.584 0.172 0.000 1.071 72 A CA -0.674 51.482 52.037 0.198 0.000 0.685 72 A CB 1.939 20.995 19.000 0.092 0.000 1.285 72 A HN 0.867 nan 8.150 nan 0.000 0.405 73 D N 1.042 121.543 120.400 0.168 0.000 2.476 73 D HA 0.344 4.984 4.640 -0.000 0.000 0.251 73 D C 1.142 177.470 176.300 0.047 0.000 1.291 73 D CA 0.459 54.533 54.000 0.124 0.000 0.939 73 D CB 1.557 42.485 40.800 0.214 0.000 1.221 73 D HN 0.570 nan 8.370 nan 0.000 0.567 74 T N 0.032 114.593 114.554 0.012 0.000 2.962 74 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 74 T C 1.677 176.363 174.700 -0.022 0.000 1.088 74 T CA 1.018 63.107 62.100 -0.019 0.000 1.127 74 T CB 0.043 68.896 68.868 -0.025 0.000 0.883 74 T HN 0.152 nan 8.240 nan 0.000 0.493 75 S N 2.352 118.049 115.700 -0.005 0.000 2.356 75 S HA -0.081 4.389 4.470 -0.000 0.000 0.223 75 S C 2.231 176.823 174.600 -0.013 0.000 1.032 75 S CA 1.519 59.714 58.200 -0.008 0.000 1.005 75 S CB -0.439 62.763 63.200 0.002 0.000 0.867 75 S HN 0.863 nan 8.310 nan 0.000 0.449 76 S N 0.704 116.405 115.700 0.002 0.000 2.597 76 S HA 0.224 4.694 4.470 -0.000 0.000 0.224 76 S C 0.363 174.930 174.600 -0.056 0.000 0.955 76 S CA -0.316 57.880 58.200 -0.008 0.000 0.933 76 S CB -0.302 62.924 63.200 0.044 0.000 0.788 76 S HN 0.323 nan 8.310 nan 0.000 0.488 77 N N 1.562 120.215 118.700 -0.077 0.000 2.716 77 N HA -0.120 4.620 4.740 -0.000 0.000 0.250 77 N C -1.078 174.327 175.510 -0.175 0.000 1.033 77 N CA 1.323 54.286 53.050 -0.144 0.000 0.727 77 N CB -1.503 36.860 38.487 -0.206 0.000 0.950 77 N HN 0.614 nan 8.380 nan 0.000 0.541 78 T N -0.379 114.086 114.554 -0.148 0.000 2.876 78 T HA 0.746 5.096 4.350 -0.000 0.000 0.289 78 T C -0.040 174.469 174.700 -0.318 0.000 1.014 78 T CA -0.295 61.633 62.100 -0.287 0.000 0.986 78 T CB 2.212 70.829 68.868 -0.418 0.000 1.021 78 T HN 0.311 nan 8.240 nan 0.000 0.458 79 A N 2.362 124.994 122.820 -0.313 0.000 2.325 79 A HA 0.867 5.187 4.320 -0.000 0.000 0.333 79 A C -1.603 175.882 177.584 -0.164 0.000 1.155 79 A CA -0.638 51.337 52.037 -0.104 0.000 0.814 79 A CB 0.674 19.712 19.000 0.063 0.000 1.206 79 A HN 0.810 nan 8.150 nan 0.000 0.482 80 Y N 0.005 120.468 120.300 0.271 0.000 2.512 80 Y HA 0.598 5.148 4.550 -0.000 0.000 0.348 80 Y C -0.511 175.264 175.900 -0.208 0.000 0.990 80 Y CA -0.831 57.323 58.100 0.090 0.000 1.033 80 Y CB 2.240 40.694 38.460 -0.010 0.000 1.259 80 Y HN 0.600 nan 8.280 nan 0.000 0.461 81 L N 3.166 124.056 121.223 -0.555 0.000 2.343 81 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 81 L C -0.983 175.581 176.870 -0.510 0.000 0.996 81 L CA -0.478 53.824 54.840 -0.897 0.000 0.831 81 L CB 1.684 42.613 42.059 -1.883 0.000 1.232 81 L HN 0.737 nan 8.230 nan 0.000 0.413 82 Q N 4.851 124.458 119.800 -0.321 0.000 2.307 82 Q HA 0.595 4.935 4.340 -0.000 0.000 0.262 82 Q C -1.755 174.108 176.000 -0.228 0.000 0.961 82 Q CA -0.596 55.065 55.803 -0.237 0.000 0.882 82 Q CB 1.360 30.005 28.738 -0.156 0.000 1.264 82 Q HN 0.774 nan 8.270 nan 0.000 0.446 83 L N 3.381 124.470 121.223 -0.224 0.000 2.305 83 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 83 L C -0.003 176.803 176.870 -0.105 0.000 1.013 83 L CA -0.620 54.123 54.840 -0.162 0.000 0.819 83 L CB 1.649 43.591 42.059 -0.196 0.000 1.227 83 L HN 0.708 nan 8.230 nan 0.000 0.417 84 S N 1.083 116.737 115.700 -0.076 0.000 2.713 84 S HA 0.396 4.866 4.470 -0.000 0.000 0.283 84 S C 0.528 175.107 174.600 -0.035 0.000 1.161 84 S CA -0.263 57.903 58.200 -0.057 0.000 0.999 84 S CB 1.646 64.811 63.200 -0.057 0.000 1.039 84 S HN 0.709 nan 8.310 nan 0.000 0.548 85 S N 0.076 115.759 115.700 -0.029 0.000 3.628 85 S HA -0.145 4.325 4.470 -0.000 0.000 0.373 85 S C -0.030 174.567 174.600 -0.006 0.000 0.968 85 S CA -0.014 58.175 58.200 -0.017 0.000 1.215 85 S CB -2.080 61.109 63.200 -0.018 0.000 0.912 85 S HN 0.670 nan 8.310 nan 0.000 0.495 86 L N 2.417 123.637 121.223 -0.004 0.000 2.525 86 L HA 0.303 4.643 4.340 -0.000 0.000 0.278 86 L C 1.199 178.082 176.870 0.021 0.000 1.218 86 L CA 0.968 55.815 54.840 0.012 0.000 0.878 86 L CB 0.518 42.583 42.059 0.009 0.000 1.127 86 L HN 0.668 nan 8.230 nan 0.000 0.492 87 T N -2.122 112.454 114.554 0.038 0.000 2.888 87 T HA 0.264 4.614 4.350 -0.000 0.000 0.288 87 T C 0.983 175.714 174.700 0.052 0.000 1.063 87 T CA -0.146 61.975 62.100 0.035 0.000 1.010 87 T CB 1.550 70.434 68.868 0.027 0.000 1.214 87 T HN 0.546 nan 8.240 nan 0.000 0.533 88 S N -0.239 115.486 115.700 0.042 0.000 2.419 88 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 88 S C 1.376 176.017 174.600 0.069 0.000 1.016 88 S CA 1.124 59.354 58.200 0.051 0.000 0.974 88 S CB -0.836 62.381 63.200 0.029 0.000 0.786 88 S HN 0.795 nan 8.310 nan 0.000 0.492 89 E N 1.039 121.279 120.200 0.067 0.000 2.418 89 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 89 E C 0.746 177.428 176.600 0.136 0.000 1.026 89 E CA 0.827 57.277 56.400 0.084 0.000 0.862 89 E CB -0.118 29.620 29.700 0.062 0.000 0.799 89 E HN 0.622 nan 8.360 nan 0.000 0.518 90 D N 0.522 121.015 120.400 0.156 0.000 2.349 90 D HA -0.020 4.620 4.640 -0.000 0.000 0.215 90 D C 0.120 176.583 176.300 0.271 0.000 1.016 90 D CA 0.426 54.574 54.000 0.246 0.000 0.870 90 D CB 0.187 41.101 40.800 0.190 0.000 0.917 90 D HN -0.065 nan 8.370 nan 0.000 0.524 91 T N 1.652 116.314 114.554 0.181 0.000 2.761 91 T HA 0.432 4.782 4.350 -0.000 0.000 0.287 91 T C 0.192 174.970 174.700 0.131 0.000 0.931 91 T CA 0.048 62.248 62.100 0.167 0.000 1.164 91 T CB 0.533 69.481 68.868 0.133 0.000 0.876 91 T HN 0.137 nan 8.240 nan 0.000 0.534 92 A N 3.407 126.299 122.820 0.119 0.000 2.515 92 A HA 0.651 4.971 4.320 -0.000 0.000 0.292 92 A C -1.167 176.351 177.584 -0.111 0.000 1.065 92 A CA -0.776 51.221 52.037 -0.066 0.000 0.641 92 A CB 0.870 19.693 19.000 -0.295 0.000 1.306 92 A HN 0.522 nan 8.150 nan 0.000 0.441 93 V N 0.723 120.522 119.914 -0.190 0.000 2.481 93 V HA 0.510 4.630 4.120 -0.000 0.000 0.286 93 V C -1.153 174.690 176.094 -0.418 0.000 1.042 93 V CA -0.086 62.090 62.300 -0.207 0.000 0.928 93 V CB 0.882 32.607 31.823 -0.164 0.000 0.986 93 V HN 0.672 nan 8.190 nan 0.000 0.462 94 Y N 3.733 123.934 120.300 -0.164 0.000 2.364 94 Y HA 0.648 5.198 4.550 -0.000 0.000 0.340 94 Y C -0.519 175.351 175.900 -0.050 0.000 0.975 94 Y CA -0.593 57.520 58.100 0.022 0.000 1.089 94 Y CB 1.625 40.161 38.460 0.125 0.000 1.192 94 Y HN 0.530 nan 8.280 nan 0.000 0.454 95 Y N 1.531 122.083 120.300 0.419 0.000 2.446 95 Y HA 0.548 5.098 4.550 -0.000 0.000 0.345 95 Y C 0.013 175.825 175.900 -0.148 0.000 0.984 95 Y CA -1.454 56.777 58.100 0.219 0.000 1.058 95 Y CB 1.367 40.041 38.460 0.356 0.000 1.220 95 Y HN 0.705 nan 8.280 nan 0.000 0.455 96 c N 1.269 119.617 118.600 -0.419 0.000 2.370 96 c HA 0.981 5.551 4.570 -0.000 0.000 0.354 96 c C -0.363 173.425 174.090 -0.504 0.000 1.218 96 c CA -0.924 54.858 56.329 -0.911 0.000 2.154 96 c CB 0.112 41.860 42.510 -1.271 0.000 2.391 96 c HN 0.603 nan 8.230 nan 0.000 0.540 97 V N 3.103 122.698 119.914 -0.532 0.000 3.007 97 V HA 0.846 4.966 4.120 -0.000 0.000 0.311 97 V C -0.372 175.568 176.094 -0.258 0.000 1.120 97 V CA -0.641 61.313 62.300 -0.577 0.000 0.980 97 V CB 2.003 33.190 31.823 -1.060 0.000 1.033 97 V HN 1.147 nan 8.190 nan 0.000 0.429 98 R N 2.508 122.889 120.500 -0.198 0.000 2.739 98 R HA 0.727 5.067 4.340 -0.000 0.000 0.271 98 R C -3.246 172.993 176.300 -0.100 0.000 1.010 98 R CA -1.755 54.306 56.100 -0.064 0.000 0.897 98 R CB 2.131 32.383 30.300 -0.079 0.000 1.236 98 R HN 0.440 nan 8.270 nan 0.000 0.466 99 P HA 0.050 nan 4.420 nan 0.000 0.276 99 P C -0.249 176.893 177.300 -0.263 0.000 1.252 99 P CA -0.657 62.356 63.100 -0.144 0.000 0.802 99 P CB 0.981 32.657 31.700 -0.040 0.000 1.035 100 L N 1.610 122.574 121.223 -0.431 0.000 2.056 100 L HA 0.005 4.345 4.340 -0.000 0.000 0.202 100 L C 1.659 178.249 176.870 -0.467 0.000 1.086 100 L CA 2.160 56.617 54.840 -0.638 0.000 0.758 100 L CB -1.236 40.270 42.059 -0.921 0.000 0.912 100 L HN 0.280 nan 8.230 nan 0.000 0.446 101 Y N -1.734 118.529 120.300 -0.060 0.000 2.697 101 Y HA 0.276 4.826 4.550 -0.000 0.000 0.268 101 Y C 0.517 176.455 175.900 0.064 0.000 1.092 101 Y CA -0.680 57.423 58.100 0.005 0.000 1.304 101 Y CB -0.784 37.678 38.460 0.005 0.000 1.446 101 Y HN 0.061 nan 8.280 nan 0.000 0.491 102 D N 0.677 121.216 120.400 0.232 0.000 2.451 102 D HA -0.130 4.510 4.640 -0.000 0.000 0.254 102 D C 0.751 177.189 176.300 0.230 0.000 1.204 102 D CA 0.437 54.568 54.000 0.218 0.000 0.896 102 D CB 0.314 41.217 40.800 0.172 0.000 1.136 102 D HN 0.110 nan 8.370 nan 0.000 0.499 103 Y N 3.293 123.586 120.300 -0.013 0.000 2.173 103 Y HA -0.276 4.274 4.550 -0.000 0.000 0.282 103 Y C 1.298 177.120 175.900 -0.130 0.000 1.192 103 Y CA 1.483 59.469 58.100 -0.190 0.000 1.176 103 Y CB -0.510 37.652 38.460 -0.498 0.000 0.969 103 Y HN 0.592 nan 8.280 nan 0.000 0.519 104 Y N -1.489 118.996 120.300 0.309 0.000 2.457 104 Y HA 0.481 5.031 4.550 -0.000 0.000 0.263 104 Y C 1.227 177.168 175.900 0.069 0.000 1.164 104 Y CA -0.215 58.008 58.100 0.206 0.000 1.274 104 Y CB -0.361 38.173 38.460 0.123 0.000 1.097 104 Y HN -0.054 nan 8.280 nan 0.000 0.523 105 A N 0.530 123.445 122.820 0.159 0.000 2.246 105 A HA 0.631 4.951 4.320 -0.000 0.000 0.291 105 A C 0.189 177.737 177.584 -0.060 0.000 1.103 105 A CA -0.362 51.697 52.037 0.037 0.000 0.844 105 A CB 0.415 19.430 19.000 0.024 0.000 1.136 105 A HN 0.168 nan 8.150 nan 0.000 0.500 106 M N 1.411 120.964 119.600 -0.079 0.000 2.389 106 M HA 0.214 4.694 4.480 -0.000 0.000 0.206 106 M C -1.070 175.253 176.300 0.038 0.000 0.976 106 M CA -0.191 55.033 55.300 -0.126 0.000 0.648 106 M CB 0.525 33.058 32.600 -0.112 0.000 1.474 106 M HN 0.724 nan 8.290 nan 0.000 0.398 107 D N 0.231 120.583 120.400 -0.080 0.000 2.394 107 D HA 0.092 4.732 4.640 -0.000 0.000 0.226 107 D C -0.233 176.072 176.300 0.009 0.000 0.990 107 D CA 1.128 55.064 54.000 -0.106 0.000 0.902 107 D CB 0.686 41.242 40.800 -0.407 0.000 1.038 107 D HN 0.250 nan 8.370 nan 0.000 0.499 108 Y N -0.296 120.017 120.300 0.022 0.000 2.331 108 Y HA 0.348 4.898 4.550 -0.000 0.000 0.338 108 Y C -0.521 175.378 175.900 -0.003 0.000 0.992 108 Y CA -1.224 56.902 58.100 0.043 0.000 1.121 108 Y CB 0.854 39.237 38.460 -0.128 0.000 1.184 108 Y HN -0.211 nan 8.280 nan 0.000 0.469 109 W N 1.205 122.564 121.300 0.099 0.000 2.736 109 W HA 0.679 5.339 4.660 -0.000 0.000 0.335 109 W C 0.434 176.993 176.519 0.067 0.000 1.059 109 W CA -1.316 56.055 57.345 0.042 0.000 1.226 109 W CB 1.500 30.942 29.460 -0.029 0.000 1.416 109 W HN 0.708 nan 8.180 nan 0.000 0.505 110 G N 1.447 110.406 108.800 0.266 0.000 2.653 110 G HA2 0.164 4.124 3.960 -0.000 0.000 0.265 110 G HA3 0.164 4.124 3.960 -0.000 0.000 0.265 110 G C 0.727 175.826 174.900 0.331 0.000 1.237 110 G CA -0.324 44.903 45.100 0.212 0.000 0.946 110 G HN 0.548 nan 8.290 nan 0.000 0.522 111 Q N -0.300 119.633 119.800 0.221 0.000 2.435 111 Q HA 0.231 4.571 4.340 -0.000 0.000 0.207 111 Q C 0.810 176.946 176.000 0.227 0.000 0.956 111 Q CA 0.989 56.922 55.803 0.218 0.000 0.917 111 Q CB -0.233 28.578 28.738 0.121 0.000 0.997 111 Q HN 1.816 nan 8.270 nan 0.000 0.497 112 G N 0.359 109.232 108.800 0.122 0.000 2.788 112 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 112 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 112 G C -0.919 173.916 174.900 -0.108 0.000 1.147 112 G CA -0.274 44.642 45.100 -0.307 0.000 0.755 112 G HN 0.178 nan 8.290 nan 0.000 0.634 113 T N 1.315 115.823 114.554 -0.077 0.000 2.809 113 T HA 0.611 4.961 4.350 -0.000 0.000 0.284 113 T C 0.401 175.141 174.700 0.067 0.000 0.992 113 T CA 0.192 62.317 62.100 0.042 0.000 0.957 113 T CB 1.609 70.550 68.868 0.123 0.000 0.942 113 T HN 1.128 nan 8.240 nan 0.000 0.439 114 S N 2.840 118.569 115.700 0.048 0.000 2.499 114 S HA 0.472 4.941 4.470 -0.000 0.000 0.275 114 S C -0.178 174.490 174.600 0.114 0.000 1.257 114 S CA -0.523 57.720 58.200 0.072 0.000 1.050 114 S CB 0.088 63.311 63.200 0.039 0.000 0.937 114 S HN 0.488 nan 8.310 nan 0.000 0.490 115 V N 5.453 125.476 119.914 0.183 0.000 2.448 115 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 115 V C -0.035 176.154 176.094 0.158 0.000 1.025 115 V CA -0.644 61.754 62.300 0.164 0.000 0.859 115 V CB 1.946 33.887 31.823 0.197 0.000 0.988 115 V HN 0.919 nan 8.190 nan 0.000 0.431 116 T N 4.425 119.057 114.554 0.129 0.000 2.786 116 T HA 0.490 4.840 4.350 -0.000 0.000 0.283 116 T C -0.359 174.435 174.700 0.156 0.000 0.992 116 T CA -0.340 61.853 62.100 0.155 0.000 0.954 116 T CB 1.477 70.445 68.868 0.167 0.000 0.934 116 T HN 0.324 nan 8.240 nan 0.000 0.440 117 V N 3.535 123.536 119.914 0.146 0.000 2.350 117 V HA 0.747 4.867 4.120 -0.000 0.000 0.276 117 V C 0.161 176.325 176.094 0.116 0.000 1.028 117 V CA -0.312 62.057 62.300 0.115 0.000 0.860 117 V CB 1.174 33.049 31.823 0.087 0.000 0.990 117 V HN 0.919 nan 8.190 nan 0.000 0.453 118 S N 3.040 118.808 115.700 0.113 0.000 2.547 118 S HA 0.407 4.877 4.470 -0.000 0.000 0.270 118 S C 0.473 175.065 174.600 -0.013 0.000 1.150 118 S CA -0.248 57.983 58.200 0.051 0.000 0.850 118 S CB 2.318 65.599 63.200 0.136 0.000 1.118 118 S HN 0.547 nan 8.310 nan 0.000 0.461 119 S N 1.673 117.310 115.700 -0.104 0.000 2.524 119 S HA 0.363 4.833 4.470 -0.000 0.000 0.216 119 S C 0.893 175.370 174.600 -0.204 0.000 0.987 119 S CA 0.290 58.425 58.200 -0.108 0.000 0.909 119 S CB -0.057 63.089 63.200 -0.090 0.000 0.781 119 S HN 1.032 nan 8.310 nan 0.000 0.521 120 A N 2.381 124.928 122.820 -0.455 0.000 2.565 120 A HA 0.164 4.484 4.320 -0.000 0.000 0.237 120 A C 0.408 177.746 177.584 -0.409 0.000 1.053 120 A CA 0.373 51.989 52.037 -0.701 0.000 0.755 120 A CB 0.135 18.152 19.000 -1.639 0.000 0.980 120 A HN 0.330 nan 8.150 nan 0.000 0.506 121 K N 1.026 121.328 120.400 -0.163 0.000 2.098 121 K HA 0.299 4.619 4.320 -0.000 0.000 0.257 121 K C 0.059 176.800 176.600 0.236 0.000 0.999 121 K CA -0.278 56.042 56.287 0.055 0.000 0.924 121 K CB 0.809 33.330 32.500 0.035 0.000 1.028 121 K HN 0.711 nan 8.250 nan 0.000 0.466 122 T N 2.279 117.013 114.554 0.300 0.000 2.871 122 T HA 0.038 4.388 4.350 -0.000 0.000 0.296 122 T C -0.322 174.536 174.700 0.263 0.000 0.998 122 T CA 0.455 62.762 62.100 0.345 0.000 1.162 122 T CB 0.128 69.133 68.868 0.229 0.000 0.947 122 T HN 0.432 nan 8.240 nan 0.000 0.536 123 T N 2.896 117.631 114.554 0.302 0.000 3.011 123 T HA 0.586 4.935 4.350 -0.000 0.000 0.303 123 T C 0.039 174.811 174.700 0.121 0.000 0.997 123 T CA -0.738 61.471 62.100 0.183 0.000 1.007 123 T CB 1.444 70.400 68.868 0.147 0.000 1.017 123 T HN 0.733 nan 8.240 nan 0.000 0.443 124 A N 5.155 128.024 122.820 0.081 0.000 2.445 124 A HA 0.609 4.929 4.320 -0.000 0.000 0.242 124 A C -2.102 175.448 177.584 -0.058 0.000 1.075 124 A CA -1.097 50.939 52.037 -0.002 0.000 0.777 124 A CB -0.302 18.722 19.000 0.040 0.000 1.013 124 A HN 0.534 nan 8.150 nan 0.000 0.493 125 P HA 0.198 nan 4.420 nan 0.000 0.275 125 P C -0.534 176.686 177.300 -0.134 0.000 1.228 125 P CA -0.178 62.863 63.100 -0.099 0.000 0.786 125 P CB 0.900 32.455 31.700 -0.241 0.000 0.927 126 S N 0.753 116.352 115.700 -0.168 0.000 2.537 126 S HA 0.348 4.818 4.470 -0.000 0.000 0.275 126 S C 0.065 174.317 174.600 -0.580 0.000 1.272 126 S CA -0.558 57.421 58.200 -0.369 0.000 1.050 126 S CB 0.578 63.536 63.200 -0.403 0.000 0.961 126 S HN 0.219 nan 8.310 nan 0.000 0.496 127 V N 4.418 123.982 119.914 -0.583 0.000 2.409 127 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 127 V C -1.433 174.417 176.094 -0.407 0.000 1.020 127 V CA -0.682 61.355 62.300 -0.438 0.000 0.848 127 V CB 0.624 32.304 31.823 -0.239 0.000 0.990 127 V HN 0.775 nan 8.190 nan 0.000 0.430 128 Y N 6.133 126.436 120.300 0.004 0.000 2.364 128 Y HA 0.593 5.143 4.550 -0.000 0.000 0.340 128 Y C -2.220 173.698 175.900 0.031 0.000 0.975 128 Y CA -3.352 54.760 58.100 0.021 0.000 1.089 128 Y CB 1.895 40.372 38.460 0.029 0.000 1.192 128 Y HN 0.414 nan 8.280 nan 0.000 0.454 129 P HA 0.316 nan 4.420 nan 0.000 0.284 129 P C -1.010 176.382 177.300 0.153 0.000 1.253 129 P CA -0.295 62.901 63.100 0.161 0.000 0.800 129 P CB 1.565 33.355 31.700 0.150 0.000 0.961 130 L N 2.036 123.343 121.223 0.140 0.000 2.366 130 L HA 0.591 4.931 4.340 -0.000 0.000 0.266 130 L C 0.477 177.371 176.870 0.040 0.000 1.010 130 L CA -0.797 54.100 54.840 0.094 0.000 0.879 130 L CB 1.324 43.441 42.059 0.097 0.000 1.228 130 L HN 0.350 nan 8.230 nan 0.000 0.439 131 A N 4.393 127.244 122.820 0.052 0.000 2.293 131 A HA 0.876 5.196 4.320 -0.000 0.000 0.302 131 A C -2.337 175.267 177.584 0.033 0.000 1.119 131 A CA -1.379 50.677 52.037 0.032 0.000 0.823 131 A CB 0.360 19.472 19.000 0.187 0.000 1.097 131 A HN 0.396 nan 8.150 nan 0.000 0.491 132 P HA 0.277 nan 4.420 nan 0.000 0.271 132 P C 0.252 177.594 177.300 0.069 0.000 1.244 132 P CA -0.413 62.709 63.100 0.037 0.000 0.793 132 P CB 0.251 31.985 31.700 0.056 0.000 0.984 133 V N -0.448 119.496 119.914 0.050 0.000 3.906 133 V HA 0.103 4.223 4.120 -0.000 0.000 0.265 133 V C 0.975 177.104 176.094 0.058 0.000 0.910 133 V CA -0.001 62.327 62.300 0.047 0.000 0.858 133 V CB -0.070 31.771 31.823 0.031 0.000 1.199 133 V HN 0.634 nan 8.190 nan 0.000 0.390 138 T N 0.064 114.637 114.554 0.032 0.000 2.812 138 T HA 0.710 5.060 4.350 -0.000 0.000 0.282 138 T C 0.798 175.517 174.700 0.033 0.000 0.990 138 T CA 0.364 62.488 62.100 0.040 0.000 0.960 138 T CB 0.641 69.540 68.868 0.051 0.000 0.948 138 T HN 1.110 nan 8.240 nan 0.000 0.438 139 G N 1.798 110.617 108.800 0.032 0.000 2.666 139 G HA2 0.338 4.298 3.960 -0.000 0.000 0.207 139 G HA3 0.338 4.298 3.960 -0.000 0.000 0.207 139 G C 1.275 176.191 174.900 0.026 0.000 1.481 139 G CA 0.208 45.323 45.100 0.025 0.000 1.071 139 G HN 0.863 nan 8.290 nan 0.000 0.572 140 S N -1.860 113.853 115.700 0.021 0.000 2.486 140 S HA 0.281 4.751 4.470 -0.000 0.000 0.220 140 S C 0.945 175.558 174.600 0.021 0.000 1.011 140 S CA 0.428 58.639 58.200 0.020 0.000 0.921 140 S CB 0.152 63.360 63.200 0.013 0.000 0.785 140 S HN 0.306 nan 8.310 nan 0.000 0.517 141 S N 0.195 115.905 115.700 0.018 0.000 2.599 141 S HA 0.761 5.231 4.470 -0.000 0.000 0.294 141 S C -1.283 173.325 174.600 0.013 0.000 1.094 141 S CA -0.624 57.582 58.200 0.011 0.000 0.931 141 S CB 2.129 65.326 63.200 -0.004 0.000 1.093 141 S HN 0.290 nan 8.310 nan 0.000 0.488 142 V N 1.929 121.843 119.914 -0.000 0.000 2.789 142 V HA 0.699 4.819 4.120 -0.000 0.000 0.311 142 V C -0.982 175.048 176.094 -0.106 0.000 1.073 142 V CA -0.143 62.145 62.300 -0.019 0.000 0.921 142 V CB 2.233 34.087 31.823 0.052 0.000 1.009 142 V HN 0.917 nan 8.190 nan 0.000 0.426 143 T N 7.813 122.293 114.554 -0.123 0.000 2.779 143 T HA 0.650 5.000 4.350 -0.000 0.000 0.280 143 T C -0.414 174.145 174.700 -0.235 0.000 0.987 143 T CA -0.196 61.804 62.100 -0.166 0.000 0.966 143 T CB 0.950 69.771 68.868 -0.079 0.000 0.933 143 T HN 0.538 nan 8.240 nan 0.000 0.442 144 L N 1.660 122.678 121.223 -0.342 0.000 2.298 144 L HA 0.995 5.335 4.340 -0.000 0.000 0.268 144 L C 0.712 177.488 176.870 -0.156 0.000 1.010 144 L CA -1.099 53.535 54.840 -0.343 0.000 0.812 144 L CB 1.642 43.357 42.059 -0.575 0.000 1.331 144 L HN 0.763 nan 8.230 nan 0.000 0.450 145 G N -1.218 107.610 108.800 0.047 0.000 2.682 145 G HA2 0.547 4.507 3.960 -0.000 0.000 0.290 145 G HA3 0.547 4.507 3.960 -0.000 0.000 0.290 145 G C -2.309 172.839 174.900 0.414 0.000 1.425 145 G CA -0.362 44.898 45.100 0.266 0.000 0.807 145 G HN 0.633 nan 8.290 nan 0.000 0.482 146 c N 0.162 118.979 118.600 0.361 0.000 2.608 146 c HA 0.740 5.310 4.570 -0.000 0.000 0.325 146 c C -1.227 172.944 174.090 0.135 0.000 1.147 146 c CA -0.663 55.765 56.329 0.166 0.000 1.359 146 c CB 0.542 43.005 42.510 -0.078 0.000 1.912 146 c HN 0.822 nan 8.230 nan 0.000 0.466 147 L N 6.566 127.860 121.223 0.119 0.000 2.305 147 L HA 0.771 5.111 4.340 -0.000 0.000 0.284 147 L C -0.777 176.120 176.870 0.045 0.000 1.013 147 L CA -0.008 54.910 54.840 0.130 0.000 0.819 147 L CB 1.701 43.888 42.059 0.213 0.000 1.227 147 L HN 0.503 nan 8.230 nan 0.000 0.417 148 V N 5.615 125.553 119.914 0.041 0.000 2.313 148 V HA 0.492 4.612 4.120 -0.000 0.000 0.278 148 V C -0.015 176.148 176.094 0.115 0.000 1.017 148 V CA -0.714 61.576 62.300 -0.016 0.000 0.823 148 V CB 0.971 32.752 31.823 -0.070 0.000 1.010 148 V HN 0.655 nan 8.190 nan 0.000 0.443 149 K N 2.713 123.147 120.400 0.057 0.000 2.270 149 K HA 0.635 4.955 4.320 -0.000 0.000 0.255 149 K C 0.726 177.410 176.600 0.141 0.000 0.936 149 K CA -0.197 56.168 56.287 0.130 0.000 0.809 149 K CB 1.943 34.529 32.500 0.144 0.000 1.131 149 K HN 0.959 nan 8.250 nan 0.000 0.427 150 G N 2.855 111.732 108.800 0.129 0.000 2.324 150 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.292 150 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.292 150 G C -0.627 174.338 174.900 0.108 0.000 1.079 150 G CA 0.682 45.823 45.100 0.069 0.000 1.026 150 G HN 0.636 nan 8.290 nan 0.000 0.506 151 Y N -1.891 118.426 120.300 0.028 0.000 2.549 151 Y HA 0.888 5.438 4.550 -0.000 0.000 0.339 151 Y C -0.455 175.588 175.900 0.238 0.000 1.053 151 Y CA -2.791 55.289 58.100 -0.034 0.000 1.105 151 Y CB 1.658 39.923 38.460 -0.326 0.000 1.258 151 Y HN 0.525 nan 8.280 nan 0.000 0.478 152 F N 3.317 123.355 119.950 0.147 0.000 2.672 152 F HA 0.638 5.165 4.527 -0.000 0.000 0.311 152 F C -3.099 172.932 175.800 0.386 0.000 1.113 152 F CA -2.114 56.041 58.000 0.259 0.000 0.996 152 F CB 2.309 41.400 39.000 0.153 0.000 1.286 152 F HN 0.442 nan 8.300 nan 0.000 0.441 153 P HA 0.284 nan 4.420 nan 0.000 0.301 153 P C -1.119 176.094 177.300 -0.145 0.000 1.309 153 P CA -0.302 62.279 63.100 -0.865 0.000 0.782 153 P CB 1.094 32.162 31.700 -1.053 0.000 1.282 154 E N 0.307 120.267 120.200 -0.399 0.000 2.408 154 E HA 0.173 4.523 4.350 -0.000 0.000 0.259 154 E C -1.714 174.806 176.600 -0.132 0.000 1.110 154 E CA -1.008 55.255 56.400 -0.228 0.000 0.929 154 E CB -0.374 29.049 29.700 -0.463 0.000 0.971 154 E HN 0.447 nan 8.360 nan 0.000 0.438 155 P HA 0.240 nan 4.420 nan 0.000 0.287 155 P C -1.126 176.186 177.300 0.020 0.000 1.292 155 P CA -0.618 62.473 63.100 -0.016 0.000 0.879 155 P CB 1.114 32.782 31.700 -0.053 0.000 1.214 156 V N -2.956 116.926 119.914 -0.053 0.000 2.815 156 V HA 0.849 4.969 4.120 -0.000 0.000 0.314 156 V C -0.180 175.846 176.094 -0.113 0.000 1.064 156 V CA -0.701 61.510 62.300 -0.148 0.000 0.952 156 V CB 1.194 32.768 31.823 -0.416 0.000 1.020 156 V HN 0.764 nan 8.190 nan 0.000 0.439 157 T N 2.161 116.648 114.554 -0.112 0.000 2.779 157 T HA 0.721 5.071 4.350 -0.000 0.000 0.280 157 T C -0.759 173.867 174.700 -0.125 0.000 0.987 157 T CA -0.455 61.588 62.100 -0.095 0.000 0.966 157 T CB 1.246 70.067 68.868 -0.077 0.000 0.933 157 T HN 1.059 nan 8.240 nan 0.000 0.442 158 L N 4.037 125.186 121.223 -0.123 0.000 2.356 158 L HA 0.787 5.127 4.340 -0.000 0.000 0.277 158 L C -0.196 176.569 176.870 -0.176 0.000 0.996 158 L CA -0.246 54.483 54.840 -0.185 0.000 0.822 158 L CB 1.880 43.827 42.059 -0.186 0.000 1.256 158 L HN 1.124 nan 8.230 nan 0.000 0.413 159 T N -0.595 113.813 114.554 -0.242 0.000 2.887 159 T HA 0.593 4.943 4.350 -0.000 0.000 0.292 159 T C -1.304 173.210 174.700 -0.311 0.000 1.087 159 T CA -0.655 61.347 62.100 -0.163 0.000 1.009 159 T CB 1.173 70.007 68.868 -0.057 0.000 1.203 159 T HN 0.527 nan 8.240 nan 0.000 0.518 160 W N 0.636 121.923 121.300 -0.021 0.000 2.573 160 W HA 0.561 5.221 4.660 0.000 0.000 0.326 160 W C 0.147 176.662 176.519 -0.007 0.000 1.049 160 W CA -0.419 56.917 57.345 -0.015 0.000 1.220 160 W CB 0.824 30.270 29.460 -0.024 0.000 1.373 160 W HN 0.787 nan 8.180 nan 0.000 0.507 161 N N 1.705 120.540 118.700 0.225 0.000 2.716 161 N HA -0.246 4.494 4.740 -0.000 0.000 0.250 161 N C 0.141 175.699 175.510 0.079 0.000 1.033 161 N CA 1.681 54.813 53.050 0.137 0.000 0.727 161 N CB -1.608 36.964 38.487 0.141 0.000 0.950 161 N HN 0.551 nan 8.380 nan 0.000 0.541 162 S N -2.992 112.734 115.700 0.044 0.000 3.587 162 S HA -0.148 4.322 4.470 -0.000 0.000 0.337 162 S C 1.361 175.975 174.600 0.024 0.000 1.119 162 S CA 1.781 59.990 58.200 0.016 0.000 0.976 162 S CB -1.584 61.624 63.200 0.013 0.000 0.922 162 S HN 1.582 nan 8.310 nan 0.000 0.503 163 G N -0.796 108.031 108.800 0.045 0.000 2.195 163 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.246 163 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.246 163 G C 0.823 175.755 174.900 0.054 0.000 0.984 163 G CA 0.623 45.751 45.100 0.047 0.000 0.633 163 G HN 0.847 nan 8.290 nan 0.000 0.525 164 S N -0.813 114.923 115.700 0.060 0.000 2.428 164 S HA 0.171 4.641 4.470 -0.000 0.000 0.230 164 S C 0.792 175.424 174.600 0.052 0.000 1.014 164 S CA 1.131 59.361 58.200 0.050 0.000 0.957 164 S CB 0.096 63.325 63.200 0.049 0.000 0.784 164 S HN 0.702 nan 8.310 nan 0.000 0.499 165 L N 2.055 123.329 121.223 0.084 0.000 2.301 165 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 165 L C 0.626 177.533 176.870 0.062 0.000 1.022 165 L CA -0.044 54.830 54.840 0.057 0.000 0.854 165 L CB 0.856 42.952 42.059 0.062 0.000 1.226 165 L HN 0.063 nan 8.230 nan 0.000 0.429 166 S N 0.632 116.340 115.700 0.013 0.000 2.619 166 S HA 0.211 4.681 4.470 -0.000 0.000 0.238 166 S C 0.825 175.392 174.600 -0.054 0.000 1.068 166 S CA 0.090 58.293 58.200 0.004 0.000 0.926 166 S CB -0.073 63.133 63.200 0.009 0.000 0.864 166 S HN 0.517 nan 8.310 nan 0.000 0.493 167 S N 1.112 116.772 115.700 -0.067 0.000 2.564 167 S HA 0.478 4.948 4.470 -0.000 0.000 0.278 167 S C 1.211 175.722 174.600 -0.147 0.000 1.333 167 S CA 0.680 58.824 58.200 -0.094 0.000 1.048 167 S CB 0.041 63.200 63.200 -0.068 0.000 0.900 167 S HN 1.581 nan 8.310 nan 0.000 0.505 168 G N 2.350 111.038 108.800 -0.185 0.000 2.198 168 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.260 168 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.260 168 G C -0.125 174.573 174.900 -0.336 0.000 1.025 168 G CA 0.265 45.221 45.100 -0.240 0.000 0.769 168 G HN 0.879 nan 8.290 nan 0.000 0.507 169 V N 1.425 121.120 119.914 -0.365 0.000 2.513 169 V HA 0.595 4.715 4.120 -0.000 0.000 0.299 169 V C -0.094 175.716 176.094 -0.472 0.000 1.035 169 V CA -1.023 61.084 62.300 -0.323 0.000 0.889 169 V CB 1.819 33.571 31.823 -0.118 0.000 0.988 169 V HN 0.372 nan 8.190 nan 0.000 0.440 170 H N 2.086 121.092 119.070 -0.107 0.000 2.708 170 H HA 0.390 4.946 4.556 -0.000 0.000 0.320 170 H C -0.590 174.575 175.328 -0.272 0.000 0.991 170 H CA -0.385 55.490 56.048 -0.288 0.000 1.243 170 H CB 1.832 31.327 29.762 -0.445 0.000 1.446 170 H HN 0.528 nan 8.280 nan 0.000 0.502 171 T N 5.190 119.672 114.554 -0.121 0.000 2.770 171 T HA 0.275 4.625 4.350 -0.000 0.000 0.297 171 T C 0.318 174.970 174.700 -0.081 0.000 0.997 171 T CA -0.478 61.623 62.100 0.003 0.000 0.949 171 T CB -0.027 68.879 68.868 0.062 0.000 0.941 171 T HN 0.186 nan 8.240 nan 0.000 0.457 172 F N 4.311 124.334 119.950 0.122 0.000 2.389 172 F HA 0.371 4.898 4.527 -0.000 0.000 0.337 172 F C -1.474 174.382 175.800 0.093 0.000 1.112 172 F CA -2.381 55.679 58.000 0.099 0.000 1.192 172 F CB 0.170 39.224 39.000 0.089 0.000 1.185 172 F HN 0.333 nan 8.300 nan 0.000 0.552 173 P HA 0.081 nan 4.420 nan 0.000 0.266 173 P C -0.754 176.671 177.300 0.208 0.000 1.195 173 P CA -0.309 62.901 63.100 0.184 0.000 0.768 173 P CB 0.321 32.112 31.700 0.152 0.000 0.838 174 A N 2.796 125.733 122.820 0.196 0.000 2.445 174 A HA 0.392 4.712 4.320 -0.000 0.000 0.242 174 A C -0.092 177.637 177.584 0.242 0.000 1.075 174 A CA -0.043 52.140 52.037 0.244 0.000 0.777 174 A CB 0.041 19.196 19.000 0.258 0.000 1.013 174 A HN 0.379 nan 8.150 nan 0.000 0.493 175 V N 2.492 122.541 119.914 0.225 0.000 2.656 175 V HA 0.344 4.464 4.120 -0.000 0.000 0.307 175 V C -0.566 175.567 176.094 0.065 0.000 1.051 175 V CA -0.674 61.717 62.300 0.152 0.000 0.893 175 V CB 1.641 33.515 31.823 0.085 0.000 0.999 175 V HN 0.826 nan 8.190 nan 0.000 0.426 176 L N 5.354 126.546 121.223 -0.051 0.000 2.281 176 L HA 0.522 4.862 4.340 -0.000 0.000 0.285 176 L C -0.095 176.670 176.870 -0.175 0.000 1.074 176 L CA 0.302 54.956 54.840 -0.311 0.000 0.817 176 L CB 0.973 42.806 42.059 -0.377 0.000 1.168 176 L HN 0.835 nan 8.230 nan 0.000 0.434 177 Q N 3.764 123.456 119.800 -0.181 0.000 2.303 177 Q HA 0.362 4.702 4.340 -0.000 0.000 0.267 177 Q C -0.201 175.722 176.000 -0.127 0.000 1.011 177 Q CA 0.113 55.848 55.803 -0.114 0.000 0.740 177 Q CB 0.950 29.650 28.738 -0.064 0.000 1.250 177 Q HN 0.845 nan 8.270 nan 0.000 0.458 178 S N 2.763 118.392 115.700 -0.118 0.000 3.711 178 S HA -0.227 4.243 4.470 -0.000 0.000 0.374 178 S C -0.164 174.342 174.600 -0.156 0.000 0.969 178 S CA 1.073 59.205 58.200 -0.113 0.000 1.198 178 S CB -2.005 61.146 63.200 -0.081 0.000 0.903 178 S HN 0.895 nan 8.310 nan 0.000 0.493 179 D N -1.744 118.532 120.400 -0.208 0.000 2.653 179 D HA -0.181 4.459 4.640 -0.000 0.000 0.184 179 D C 0.230 176.335 176.300 -0.326 0.000 0.993 179 D CA 1.899 55.733 54.000 -0.276 0.000 1.027 179 D CB -1.297 39.345 40.800 -0.263 0.000 1.089 179 D HN 0.794 nan 8.370 nan 0.000 0.447 180 L N -0.196 120.866 121.223 -0.269 0.000 2.322 180 L HA 0.528 4.868 4.340 -0.000 0.000 0.269 180 L C 0.054 176.704 176.870 -0.367 0.000 1.012 180 L CA -1.062 53.649 54.840 -0.214 0.000 0.815 180 L CB 0.989 42.991 42.059 -0.096 0.000 1.295 180 L HN -0.205 nan 8.230 nan 0.000 0.438 181 Y N -0.288 119.795 120.300 -0.361 0.000 2.352 181 Y HA 0.459 5.009 4.550 -0.000 0.000 0.326 181 Y C 0.350 175.991 175.900 -0.432 0.000 1.166 181 Y CA -0.264 57.521 58.100 -0.525 0.000 1.182 181 Y CB 1.931 39.833 38.460 -0.930 0.000 1.216 181 Y HN 0.393 nan 8.280 nan 0.000 0.474 182 T N 4.271 118.853 114.554 0.047 0.000 2.893 182 T HA 0.626 4.976 4.350 -0.000 0.000 0.293 182 T C -1.494 173.364 174.700 0.265 0.000 1.027 182 T CA -0.702 61.510 62.100 0.188 0.000 0.988 182 T CB 1.286 70.219 68.868 0.108 0.000 1.043 182 T HN 0.575 nan 8.240 nan 0.000 0.461 183 L N 2.109 123.514 121.223 0.303 0.000 2.415 183 L HA 0.918 5.258 4.340 -0.000 0.000 0.256 183 L C -1.064 175.923 176.870 0.195 0.000 1.010 183 L CA -0.468 54.526 54.840 0.257 0.000 0.826 183 L CB 2.132 44.361 42.059 0.282 0.000 1.405 183 L HN 0.825 nan 8.230 nan 0.000 0.410 184 S N 1.122 116.958 115.700 0.226 0.000 2.579 184 S HA 0.799 5.269 4.470 -0.000 0.000 0.272 184 S C -1.114 173.715 174.600 0.381 0.000 1.141 184 S CA -0.633 57.708 58.200 0.235 0.000 0.843 184 S CB 1.793 65.086 63.200 0.155 0.000 1.122 184 S HN 0.756 nan 8.310 nan 0.000 0.468 185 S N 0.557 116.480 115.700 0.372 0.000 2.540 185 S HA 0.810 5.280 4.470 -0.000 0.000 0.275 185 S C -0.953 173.955 174.600 0.513 0.000 1.123 185 S CA -0.314 58.165 58.200 0.465 0.000 0.907 185 S CB 1.485 64.937 63.200 0.420 0.000 1.081 185 S HN 1.539 nan 8.310 nan 0.000 0.476 186 S N 2.184 118.137 115.700 0.422 0.000 2.566 186 S HA 0.866 5.336 4.470 -0.000 0.000 0.298 186 S C -0.995 173.549 174.600 -0.094 0.000 1.083 186 S CA -0.709 57.614 58.200 0.205 0.000 0.978 186 S CB 1.600 64.951 63.200 0.251 0.000 1.073 186 S HN 1.037 nan 8.310 nan 0.000 0.491 187 V N 1.807 121.465 119.914 -0.427 0.000 2.760 187 V HA 0.742 4.862 4.120 -0.000 0.000 0.309 187 V C -1.142 174.693 176.094 -0.433 0.000 1.077 187 V CA -0.077 61.833 62.300 -0.650 0.000 0.910 187 V CB 2.169 33.158 31.823 -1.389 0.000 1.008 187 V HN 1.153 nan 8.190 nan 0.000 0.424 188 T N 6.187 120.560 114.554 -0.301 0.000 2.824 188 T HA 0.741 5.091 4.350 -0.000 0.000 0.282 188 T C -0.469 174.127 174.700 -0.174 0.000 0.993 188 T CA -0.285 61.697 62.100 -0.198 0.000 0.967 188 T CB 1.455 70.260 68.868 -0.105 0.000 0.960 188 T HN 1.154 nan 8.240 nan 0.000 0.441 189 V N 0.056 119.889 119.914 -0.135 0.000 3.158 189 V HA 0.899 5.019 4.120 -0.000 0.000 0.311 189 V C 0.225 176.305 176.094 -0.024 0.000 1.181 189 V CA -1.268 60.986 62.300 -0.076 0.000 1.054 189 V CB 1.380 33.167 31.823 -0.060 0.000 1.085 189 V HN 0.920 nan 8.190 nan 0.000 0.446 190 T N -1.073 113.482 114.554 0.002 0.000 2.913 190 T HA 0.263 4.613 4.350 -0.000 0.000 0.297 190 T C 1.073 175.807 174.700 0.056 0.000 1.029 190 T CA 0.506 62.618 62.100 0.021 0.000 1.104 190 T CB 0.993 69.871 68.868 0.017 0.000 0.964 190 T HN 0.862 nan 8.240 nan 0.000 0.532 191 S N 1.757 117.493 115.700 0.061 0.000 2.419 191 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 191 S C 2.303 176.956 174.600 0.088 0.000 1.019 191 S CA 1.335 59.591 58.200 0.094 0.000 0.982 191 S CB -0.591 62.652 63.200 0.072 0.000 0.789 191 S HN 0.979 nan 8.310 nan 0.000 0.490 192 S N 0.834 116.567 115.700 0.056 0.000 2.481 192 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 192 S C 1.649 176.277 174.600 0.047 0.000 0.996 192 S CA 1.074 59.297 58.200 0.038 0.000 0.942 192 S CB -0.674 62.540 63.200 0.024 0.000 0.768 192 S HN 0.447 nan 8.310 nan 0.000 0.520 193 T N -0.048 114.554 114.554 0.079 0.000 2.851 193 T HA 0.072 4.422 4.350 -0.000 0.000 0.262 193 T C -0.046 174.753 174.700 0.165 0.000 1.043 193 T CA 0.736 62.896 62.100 0.101 0.000 1.140 193 T CB -0.136 68.791 68.868 0.098 0.000 0.872 193 T HN 0.683 nan 8.240 nan 0.000 0.446 194 W N 2.548 123.842 121.300 -0.011 0.000 2.785 194 W HA 0.437 5.097 4.660 -0.000 0.000 0.333 194 W C -2.350 174.169 176.519 0.000 0.000 1.062 194 W CA -2.229 55.113 57.345 -0.004 0.000 1.233 194 W CB 1.658 31.110 29.460 -0.013 0.000 1.413 194 W HN -0.199 nan 8.180 nan 0.000 0.489 195 P HA -0.042 nan 4.420 nan 0.000 0.253 195 P C 1.210 178.199 177.300 -0.518 0.000 1.260 195 P CA 0.922 63.200 63.100 -1.369 0.000 0.800 195 P CB 0.132 30.991 31.700 -1.401 0.000 1.162 196 S N -0.579 114.967 115.700 -0.255 0.000 2.387 196 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 196 S C 0.999 175.556 174.600 -0.071 0.000 1.035 196 S CA 0.798 58.922 58.200 -0.127 0.000 1.014 196 S CB -0.849 62.313 63.200 -0.063 0.000 0.836 196 S HN 0.305 nan 8.310 nan 0.000 0.466 197 Q N 0.800 120.588 119.800 -0.019 0.000 2.309 197 Q HA 0.557 4.897 4.340 -0.000 0.000 0.264 197 Q C -1.024 175.042 176.000 0.109 0.000 1.008 197 Q CA -0.467 55.362 55.803 0.043 0.000 0.853 197 Q CB 1.852 30.631 28.738 0.069 0.000 1.314 197 Q HN 0.242 nan 8.270 nan 0.000 0.448 198 S N 2.314 118.079 115.700 0.108 0.000 2.455 198 S HA 0.308 4.778 4.470 -0.000 0.000 0.278 198 S C -0.408 174.329 174.600 0.228 0.000 1.216 198 S CA -0.354 57.942 58.200 0.160 0.000 1.055 198 S CB -0.099 63.164 63.200 0.105 0.000 0.939 198 S HN 0.388 nan 8.310 nan 0.000 0.494 199 I N 4.853 125.630 120.570 0.344 0.000 2.362 199 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 199 I C -0.068 176.245 176.117 0.326 0.000 0.994 199 I CA -0.382 61.102 61.300 0.306 0.000 1.158 199 I CB 2.061 40.190 38.000 0.215 0.000 1.315 199 I HN 0.449 nan 8.210 nan 0.000 0.451 200 T N 4.679 119.417 114.554 0.306 0.000 2.861 200 T HA 0.201 4.551 4.350 -0.000 0.000 0.287 200 T C -0.737 174.026 174.700 0.106 0.000 1.003 200 T CA -0.351 61.872 62.100 0.204 0.000 0.977 200 T CB 1.694 70.629 68.868 0.112 0.000 0.996 200 T HN 0.617 nan 8.240 nan 0.000 0.448 201 c N 3.979 122.505 118.600 -0.123 0.000 2.514 201 c HA 0.487 5.057 4.570 -0.000 0.000 0.392 201 c C 0.028 173.909 174.090 -0.348 0.000 1.294 201 c CA -0.538 55.444 56.329 -0.578 0.000 1.957 201 c CB -1.443 40.711 42.510 -0.593 0.000 2.541 201 c HN 0.927 nan 8.230 nan 0.000 0.569 202 N N 3.763 122.228 118.700 -0.392 0.000 2.483 202 N HA 0.552 5.292 4.740 -0.000 0.000 0.267 202 N C -1.418 173.947 175.510 -0.242 0.000 0.998 202 N CA -0.488 52.421 53.050 -0.234 0.000 0.918 202 N CB 1.791 40.183 38.487 -0.158 0.000 1.215 202 N HN 0.437 nan 8.380 nan 0.000 0.500 203 V N 1.402 121.197 119.914 -0.198 0.000 2.487 203 V HA 0.794 4.914 4.120 -0.000 0.000 0.298 203 V C -0.443 175.568 176.094 -0.138 0.000 1.028 203 V CA -0.721 61.465 62.300 -0.190 0.000 0.860 203 V CB 1.397 33.091 31.823 -0.215 0.000 0.991 203 V HN 0.752 nan 8.190 nan 0.000 0.427 204 A N 3.366 126.112 122.820 -0.123 0.000 2.330 204 A HA 0.683 5.003 4.320 -0.000 0.000 0.313 204 A C -0.646 176.908 177.584 -0.051 0.000 1.124 204 A CA -0.469 51.520 52.037 -0.080 0.000 0.774 204 A CB 0.740 19.693 19.000 -0.077 0.000 1.198 204 A HN 0.961 nan 8.150 nan 0.000 0.465 205 H N 4.855 123.842 119.070 -0.139 0.000 2.645 205 H HA 0.271 4.827 4.556 -0.000 0.000 0.257 205 H C -2.230 173.051 175.328 -0.077 0.000 1.269 205 H CA -1.831 54.138 56.048 -0.133 0.000 1.409 205 H CB 1.485 31.164 29.762 -0.138 0.000 1.434 205 H HN 0.376 nan 8.280 nan 0.000 0.505 206 P HA -0.194 nan 4.420 nan 0.000 0.216 206 P C 1.416 178.542 177.300 -0.291 0.000 1.154 206 P CA 1.958 64.917 63.100 -0.236 0.000 0.865 206 P CB 0.208 31.792 31.700 -0.193 0.000 0.789 207 A N -0.024 122.478 122.820 -0.530 0.000 1.908 207 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 207 A C 2.215 179.707 177.584 -0.153 0.000 1.181 207 A CA 2.423 54.248 52.037 -0.353 0.000 0.627 207 A CB -1.480 17.284 19.000 -0.394 0.000 0.818 207 A HN 0.373 nan 8.150 nan 0.000 0.445 208 S N -1.597 114.051 115.700 -0.088 0.000 2.575 208 S HA 0.231 4.701 4.470 -0.000 0.000 0.215 208 S C 0.540 175.171 174.600 0.050 0.000 0.966 208 S CA 0.694 58.966 58.200 0.119 0.000 0.911 208 S CB -0.457 62.946 63.200 0.337 0.000 0.780 208 S HN 0.814 nan 8.310 nan 0.000 0.514 209 S N 1.524 117.213 115.700 -0.018 0.000 3.628 209 S HA -0.122 4.348 4.470 -0.000 0.000 0.373 209 S C 0.222 174.824 174.600 0.003 0.000 0.968 209 S CA 0.879 59.068 58.200 -0.019 0.000 1.215 209 S CB -2.501 60.692 63.200 -0.012 0.000 0.912 209 S HN 1.151 nan 8.310 nan 0.000 0.495 210 T N -1.493 113.070 114.554 0.015 0.000 2.876 210 T HA 0.737 5.087 4.350 -0.000 0.000 0.289 210 T C -0.933 173.761 174.700 -0.009 0.000 1.014 210 T CA -0.998 61.111 62.100 0.015 0.000 0.986 210 T CB 2.095 70.986 68.868 0.038 0.000 1.021 210 T HN 0.242 nan 8.240 nan 0.000 0.458 211 K N 1.883 122.268 120.400 -0.024 0.000 2.471 211 K HA 0.709 5.029 4.320 -0.000 0.000 0.252 211 K C -1.513 175.059 176.600 -0.047 0.000 0.938 211 K CA -0.888 55.374 56.287 -0.042 0.000 0.796 211 K CB 2.713 35.190 32.500 -0.038 0.000 1.161 211 K HN 0.484 nan 8.250 nan 0.000 0.425 212 V N 2.551 122.424 119.914 -0.068 0.000 2.709 212 V HA 0.324 4.443 4.120 -0.000 0.000 0.308 212 V C -1.156 174.888 176.094 -0.083 0.000 1.062 212 V CA -0.914 61.344 62.300 -0.070 0.000 0.901 212 V CB 2.159 33.930 31.823 -0.087 0.000 1.003 212 V HN 0.725 nan 8.190 nan 0.000 0.425 213 D N 3.929 124.293 120.400 -0.059 0.000 2.375 213 D HA 0.510 5.150 4.640 -0.000 0.000 0.247 213 D C -0.516 175.763 176.300 -0.035 0.000 1.061 213 D CA -0.532 53.435 54.000 -0.056 0.000 0.834 213 D CB 2.158 42.941 40.800 -0.029 0.000 1.247 213 D HN 0.235 nan 8.370 nan 0.000 0.489 214 K N 1.872 122.248 120.400 -0.040 0.000 2.621 214 K HA 0.177 4.496 4.320 -0.000 0.000 0.233 214 K C -0.301 176.332 176.600 0.055 0.000 0.972 214 K CA -0.590 55.700 56.287 0.005 0.000 0.988 214 K CB 2.279 34.773 32.500 -0.011 0.000 1.187 214 K HN 0.303 nan 8.250 nan 0.000 0.471 215 K N 3.809 124.262 120.400 0.088 0.000 2.447 215 K HA 0.086 4.406 4.320 -0.000 0.000 0.281 215 K C 0.149 176.866 176.600 0.194 0.000 1.031 215 K CA -0.351 56.024 56.287 0.147 0.000 1.019 215 K CB 0.445 33.022 32.500 0.128 0.000 0.918 215 K HN 0.337 nan 8.250 nan 0.000 0.476 216 I N 5.028 125.763 120.570 0.273 0.000 2.452 216 I HA 0.060 4.230 4.170 -0.000 0.000 0.287 216 I C 0.410 176.806 176.117 0.465 0.000 1.079 216 I CA 0.338 61.828 61.300 0.315 0.000 1.387 216 I CB 0.516 38.652 38.000 0.227 0.000 1.404 216 I HN 0.643 nan 8.210 nan 0.000 0.522 217 E N 7.807 128.226 120.200 0.365 0.000 2.183 217 E HA 0.461 4.811 4.350 -0.000 0.000 0.271 217 E C -2.305 174.507 176.600 0.354 0.000 0.919 217 E CA -1.883 54.699 56.400 0.304 0.000 0.781 217 E CB 1.543 31.341 29.700 0.163 0.000 1.140 217 E HN 0.270 nan 8.360 nan 0.000 0.402 218 P HA 0.114 nan 4.420 nan 0.000 0.268 218 P C -0.357 177.024 177.300 0.136 0.000 1.205 218 P CA -0.008 63.218 63.100 0.210 0.000 0.771 218 P CB 0.547 32.203 31.700 -0.072 0.000 0.858 219 R N 1.375 121.961 120.500 0.144 0.000 2.491 219 R HA 0.514 4.854 4.340 -0.000 0.000 0.283 219 R C 0.986 177.320 176.300 0.057 0.000 1.072 219 R CA -0.061 56.093 56.100 0.090 0.000 1.048 219 R CB 0.420 30.771 30.300 0.085 0.000 0.983 219 R HN 0.595 nan 8.270 nan 0.000 0.450 220 G N 2.341 111.165 108.800 0.040 0.000 2.820 220 G HA2 0.539 4.499 3.960 -0.000 0.000 0.291 220 G HA3 0.539 4.499 3.960 -0.000 0.000 0.291 220 G C -1.820 173.092 174.900 0.021 0.000 1.323 220 G CA -0.951 44.163 45.100 0.024 0.000 1.055 220 G HN 0.438 nan 8.290 nan 0.000 0.520 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.107 63.100 0.012 0.000 0.800 221 P CB 0.000 31.705 31.700 0.008 0.000 0.726