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 3hae_1_T DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS AYGMGWVRQA PGKGLEWVSS DATA SEQUENCE IGSSGGGTAY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcAGEL DATA SEQUENCE LPYYGMDVWG QGTTVTVSSA STKGPSVFPL APSSKSTSGG TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKKVEPK 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 0.000 176.626 176.600 0.043 0.000 1.382 1 E CA 0.000 56.416 56.400 0.027 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 V N 2.252 122.192 119.914 0.043 0.000 2.686 2 V HA 0.418 4.538 4.120 0.000 0.000 0.295 2 V C -0.068 176.057 176.094 0.052 0.000 1.055 2 V CA 0.447 62.786 62.300 0.065 0.000 1.050 2 V CB 1.524 33.328 31.823 -0.031 0.000 0.984 2 V HN 0.716 nan 8.190 nan 0.000 0.482 3 Q N 4.488 124.353 119.800 0.107 0.000 2.327 3 Q HA 0.499 4.839 4.340 0.000 0.000 0.265 3 Q C -2.230 173.820 176.000 0.084 0.000 0.993 3 Q CA -0.622 55.223 55.803 0.070 0.000 0.885 3 Q CB 1.915 30.680 28.738 0.044 0.000 1.379 3 Q HN 0.672 nan 8.270 nan 0.000 0.408 4 L N 3.698 124.952 121.223 0.052 0.000 2.346 4 L HA 0.640 4.980 4.340 0.000 0.000 0.274 4 L C -1.027 175.855 176.870 0.021 0.000 1.007 4 L CA -0.942 53.913 54.840 0.026 0.000 0.818 4 L CB 2.035 44.096 42.059 0.005 0.000 1.284 4 L HN 0.587 nan 8.230 nan 0.000 0.424 5 L N 2.770 123.987 121.223 -0.009 0.000 2.492 5 L HA 0.407 4.747 4.340 0.000 0.000 0.258 5 L C -0.258 176.617 176.870 0.009 0.000 1.028 5 L CA -0.143 54.701 54.840 0.006 0.000 0.900 5 L CB 1.085 43.137 42.059 -0.011 0.000 1.191 5 L HN 0.465 nan 8.230 nan 0.000 0.459 6 E N 1.497 121.730 120.200 0.055 0.000 2.468 6 E HA 0.553 4.903 4.350 0.000 0.000 0.263 6 E C -0.193 176.437 176.600 0.050 0.000 1.192 6 E CA 0.619 57.078 56.400 0.099 0.000 1.016 6 E CB 0.471 30.271 29.700 0.167 0.000 0.980 6 E HN 0.675 nan 8.360 nan 0.000 0.467 7 S N -1.548 114.183 115.700 0.051 0.000 2.627 7 S HA 0.560 5.030 4.470 0.000 0.000 0.268 7 S C 0.512 175.101 174.600 -0.019 0.000 1.130 7 S CA -0.757 57.443 58.200 0.000 0.000 0.819 7 S CB 1.161 64.350 63.200 -0.018 0.000 1.100 7 S HN 1.099 nan 8.310 nan 0.000 0.465 8 G N -0.252 108.522 108.800 -0.044 0.000 2.189 8 G HA2 -0.055 3.905 3.960 0.000 0.000 0.267 8 G HA3 -0.055 3.905 3.960 0.000 0.000 0.267 8 G C 0.767 175.605 174.900 -0.102 0.000 0.975 8 G CA 0.595 45.654 45.100 -0.068 0.000 0.644 8 G HN 1.594 nan 8.290 nan 0.000 0.537 9 G N -0.850 107.893 108.800 -0.096 0.000 2.647 9 G HA2 0.689 4.649 3.960 0.000 0.000 0.271 9 G HA3 0.689 4.649 3.960 0.000 0.000 0.271 9 G C 0.894 175.726 174.900 -0.113 0.000 1.300 9 G CA 1.287 46.317 45.100 -0.117 0.000 0.997 9 G HN 1.951 nan 8.290 nan 0.000 0.533 10 G N -1.954 106.779 108.800 -0.113 0.000 2.278 10 G HA2 0.375 4.335 3.960 0.000 0.000 0.265 10 G HA3 0.375 4.335 3.960 0.000 0.000 0.265 10 G C -1.548 173.291 174.900 -0.102 0.000 1.329 10 G CA -0.185 44.847 45.100 -0.113 0.000 1.017 10 G HN 1.356 nan 8.290 nan 0.000 0.472 11 L N 0.778 121.948 121.223 -0.090 0.000 2.264 11 L HA 0.836 5.176 4.340 0.000 0.000 0.289 11 L C 0.046 176.897 176.870 -0.031 0.000 1.044 11 L CA -0.765 54.040 54.840 -0.058 0.000 0.807 11 L CB 1.155 43.192 42.059 -0.037 0.000 1.192 11 L HN 1.374 nan 8.230 nan 0.000 0.425 12 V N 5.265 125.168 119.914 -0.018 0.000 2.841 12 V HA 0.475 4.595 4.120 0.000 0.000 0.310 12 V C -0.674 175.429 176.094 0.015 0.000 1.090 12 V CA -0.702 61.589 62.300 -0.015 0.000 0.930 12 V CB 2.169 33.959 31.823 -0.055 0.000 1.014 12 V HN 0.795 nan 8.190 nan 0.000 0.425 13 Q N 5.395 125.204 119.800 0.016 0.000 2.330 13 Q HA 0.228 4.568 4.340 0.000 0.000 0.279 13 Q C -2.385 173.626 176.000 0.019 0.000 1.024 13 Q CA -1.270 54.548 55.803 0.025 0.000 0.900 13 Q CB 0.398 29.145 28.738 0.016 0.000 1.221 13 Q HN 0.567 nan 8.270 nan 0.000 0.396 14 P HA -0.037 nan 4.420 nan 0.000 0.264 14 P C 0.713 178.025 177.300 0.020 0.000 1.193 14 P CA 1.048 64.167 63.100 0.031 0.000 0.763 14 P CB 0.388 32.111 31.700 0.038 0.000 0.810 15 G N 1.743 110.554 108.800 0.018 0.000 2.225 15 G HA2 -0.184 3.776 3.960 0.000 0.000 0.254 15 G HA3 -0.184 3.776 3.960 0.000 0.000 0.254 15 G C 0.687 175.582 174.900 -0.008 0.000 0.988 15 G CA -0.038 45.068 45.100 0.009 0.000 0.625 15 G HN 0.879 nan 8.290 nan 0.000 0.527 16 G N -0.417 108.373 108.800 -0.017 0.000 2.553 16 G HA2 0.586 4.546 3.960 0.000 0.000 0.278 16 G HA3 0.586 4.546 3.960 0.000 0.000 0.278 16 G C -0.017 174.841 174.900 -0.071 0.000 1.349 16 G CA 0.776 45.854 45.100 -0.037 0.000 1.037 16 G HN 1.078 nan 8.290 nan 0.000 0.508 17 S N -1.427 114.219 115.700 -0.090 0.000 2.549 17 S HA 0.677 5.147 4.470 0.000 0.000 0.280 17 S C -1.264 173.246 174.600 -0.151 0.000 1.109 17 S CA -0.373 57.746 58.200 -0.135 0.000 0.905 17 S CB 1.906 65.041 63.200 -0.109 0.000 1.081 17 S HN 0.630 nan 8.310 nan 0.000 0.477 18 L N 1.583 122.678 121.223 -0.214 0.000 2.540 18 L HA 0.695 5.035 4.340 0.000 0.000 0.256 18 L C -1.251 175.468 176.870 -0.251 0.000 1.001 18 L CA -0.391 54.321 54.840 -0.214 0.000 0.843 18 L CB 2.048 43.961 42.059 -0.244 0.000 1.436 18 L HN 0.756 nan 8.230 nan 0.000 0.410 19 R N 2.880 123.262 120.500 -0.197 0.000 2.621 19 R HA 0.787 5.127 4.340 0.000 0.000 0.284 19 R C -2.061 174.148 176.300 -0.151 0.000 0.998 19 R CA -0.640 55.365 56.100 -0.158 0.000 0.895 19 R CB 1.396 31.665 30.300 -0.052 0.000 1.195 19 R HN 0.710 nan 8.270 nan 0.000 0.450 20 L N 2.413 123.525 121.223 -0.186 0.000 2.346 20 L HA 0.526 4.866 4.340 0.000 0.000 0.276 20 L C -0.172 176.712 176.870 0.023 0.000 1.006 20 L CA -0.931 53.825 54.840 -0.141 0.000 0.817 20 L CB 2.134 43.975 42.059 -0.363 0.000 1.272 20 L HN 0.588 nan 8.230 nan 0.000 0.421 21 S N 0.571 116.283 115.700 0.020 0.000 2.687 21 S HA 0.547 5.017 4.470 0.000 0.000 0.283 21 S C -0.772 173.860 174.600 0.053 0.000 1.170 21 S CA -0.557 57.589 58.200 -0.090 0.000 1.008 21 S CB 1.885 64.997 63.200 -0.147 0.000 1.026 21 S HN 0.723 nan 8.310 nan 0.000 0.541 22 c N 2.474 121.023 118.600 -0.085 0.000 2.620 22 c HA 0.737 5.307 4.570 0.000 0.000 0.356 22 c C -0.097 173.870 174.090 -0.206 0.000 1.082 22 c CA -0.541 55.731 56.329 -0.096 0.000 1.293 22 c CB -0.818 41.592 42.510 -0.167 0.000 1.836 22 c HN 0.977 nan 8.230 nan 0.000 0.453 23 A N 4.393 127.103 122.820 -0.184 0.000 2.331 23 A HA 0.823 5.143 4.320 0.000 0.000 0.283 23 A C 0.260 177.692 177.584 -0.253 0.000 1.142 23 A CA 0.238 52.128 52.037 -0.245 0.000 0.812 23 A CB 0.688 19.583 19.000 -0.175 0.000 1.074 23 A HN 1.857 nan 8.150 nan 0.000 0.497 24 A N 1.782 124.353 122.820 -0.417 0.000 2.325 24 A HA 0.840 5.160 4.320 0.000 0.000 0.333 24 A C 0.095 177.475 177.584 -0.341 0.000 1.155 24 A CA 0.115 51.918 52.037 -0.390 0.000 0.814 24 A CB 0.863 19.405 19.000 -0.764 0.000 1.206 24 A HN 2.261 nan 8.150 nan 0.000 0.482 25 S N 0.280 115.862 115.700 -0.196 0.000 2.543 25 S HA 0.589 5.059 4.470 0.000 0.000 0.273 25 S C 0.147 174.736 174.600 -0.019 0.000 1.152 25 S CA 0.423 58.529 58.200 -0.156 0.000 0.910 25 S CB 0.903 64.051 63.200 -0.088 0.000 1.105 25 S HN 2.716 nan 8.310 nan 0.000 0.465 26 G N 1.628 110.391 108.800 -0.063 0.000 2.149 26 G HA2 -0.008 3.952 3.960 0.000 0.000 0.235 26 G HA3 -0.008 3.952 3.960 0.000 0.000 0.235 26 G C -0.283 174.716 174.900 0.165 0.000 1.018 26 G CA 0.525 45.651 45.100 0.042 0.000 0.728 26 G HN 2.126 nan 8.290 nan 0.000 0.508 27 F N -2.740 117.180 119.950 -0.049 0.000 2.773 27 F HA 0.703 5.230 4.527 0.000 0.000 0.314 27 F C 0.036 175.844 175.800 0.013 0.000 1.160 27 F CA -0.837 57.142 58.000 -0.035 0.000 0.920 27 F CB 0.554 39.471 39.000 -0.137 0.000 1.323 27 F HN 0.409 nan 8.300 nan 0.000 0.457 28 T N 0.511 115.136 114.554 0.119 0.000 2.992 28 T HA 0.162 4.513 4.350 0.000 0.000 0.299 28 T C 0.658 175.411 174.700 0.087 0.000 1.027 28 T CA -0.316 61.809 62.100 0.042 0.000 1.001 28 T CB -0.333 68.607 68.868 0.120 0.000 1.005 28 T HN 0.637 nan 8.240 nan 0.000 0.599 29 F N 4.031 123.714 119.950 -0.445 0.000 2.063 29 F HA -0.225 4.302 4.527 0.000 0.000 0.298 29 F C 2.486 178.307 175.800 0.035 0.000 1.109 29 F CA 2.352 60.157 58.000 -0.326 0.000 1.212 29 F CB -0.834 37.933 39.000 -0.388 0.000 0.973 29 F HN 0.648 nan 8.300 nan 0.000 0.480 30 S N 0.026 115.721 115.700 -0.008 0.000 2.469 30 S HA -0.085 4.385 4.470 0.000 0.000 0.238 30 S C 2.027 176.591 174.600 -0.059 0.000 0.998 30 S CA 0.722 58.863 58.200 -0.097 0.000 0.957 30 S CB -1.063 62.129 63.200 -0.014 0.000 0.764 30 S HN 0.468 nan 8.310 nan 0.000 0.514 31 A N -0.418 122.426 122.820 0.040 0.000 2.123 31 A HA 0.331 4.651 4.320 0.000 0.000 0.214 31 A C 0.329 177.887 177.584 -0.043 0.000 1.152 31 A CA 0.055 52.095 52.037 0.006 0.000 0.728 31 A CB -0.366 18.652 19.000 0.030 0.000 0.814 31 A HN 0.537 nan 8.150 nan 0.000 0.464 32 Y N 0.212 120.463 120.300 -0.082 0.000 2.313 32 Y HA 0.478 5.028 4.550 0.000 0.000 0.332 32 Y C 1.188 176.977 175.900 -0.185 0.000 1.071 32 Y CA -0.415 57.633 58.100 -0.088 0.000 1.169 32 Y CB 1.058 39.570 38.460 0.087 0.000 1.192 32 Y HN 0.178 nan 8.280 nan 0.000 0.487 33 G N 4.440 113.199 108.800 -0.068 0.000 2.467 33 G HA2 0.467 4.427 3.960 0.000 0.000 0.257 33 G HA3 0.467 4.427 3.960 0.000 0.000 0.257 33 G C -0.541 174.338 174.900 -0.035 0.000 1.227 33 G CA -0.569 44.484 45.100 -0.080 0.000 0.835 33 G HN 0.399 nan 8.290 nan 0.000 0.556 34 M N 0.283 119.847 119.600 -0.059 0.000 2.631 34 M HA 0.717 5.197 4.480 0.000 0.000 0.288 34 M C 0.243 176.495 176.300 -0.080 0.000 1.260 34 M CA -0.642 54.611 55.300 -0.080 0.000 0.842 34 M CB 1.691 34.242 32.600 -0.083 0.000 1.743 34 M HN 0.839 nan 8.290 nan 0.000 0.461 35 G N 0.048 108.736 108.800 -0.185 0.000 2.606 35 G HA2 0.697 4.657 3.960 0.000 0.000 0.300 35 G HA3 0.697 4.657 3.960 0.000 0.000 0.300 35 G C -2.817 171.906 174.900 -0.295 0.000 1.360 35 G CA -0.613 44.428 45.100 -0.098 0.000 0.783 35 G HN 0.616 nan 8.290 nan 0.000 0.484 36 W N -0.167 121.147 121.300 0.024 0.000 2.739 36 W HA 0.625 5.285 4.660 0.000 0.000 0.331 36 W C -0.548 176.019 176.519 0.080 0.000 1.049 36 W CA -0.740 56.647 57.345 0.069 0.000 1.234 36 W CB 2.566 32.094 29.460 0.113 0.000 1.404 36 W HN 0.304 nan 8.180 nan 0.000 0.477 37 V N 4.286 124.447 119.914 0.412 0.000 2.604 37 V HA 0.626 4.746 4.120 0.000 0.000 0.305 37 V C 0.007 176.338 176.094 0.394 0.000 1.043 37 V CA -1.199 61.344 62.300 0.405 0.000 0.888 37 V CB 1.684 33.803 31.823 0.495 0.000 0.995 37 V HN 0.603 nan 8.190 nan 0.000 0.429 38 R N 3.368 123.969 120.500 0.168 0.000 2.892 38 R HA 0.802 5.142 4.340 0.000 0.000 0.265 38 R C -1.095 175.235 176.300 0.050 0.000 1.025 38 R CA -0.944 55.115 56.100 -0.068 0.000 0.982 38 R CB 2.237 32.141 30.300 -0.659 0.000 1.185 38 R HN 0.623 nan 8.270 nan 0.000 0.484 39 Q N 1.210 121.012 119.800 0.004 0.000 2.337 39 Q HA 0.409 4.749 4.340 0.000 0.000 0.260 39 Q C -1.326 174.678 176.000 0.006 0.000 0.982 39 Q CA -0.506 55.331 55.803 0.057 0.000 0.734 39 Q CB 2.168 31.002 28.738 0.159 0.000 1.272 39 Q HN 0.838 nan 8.270 nan 0.000 0.461 40 A N 4.668 127.493 122.820 0.009 0.000 2.498 40 A HA 0.401 4.721 4.320 0.000 0.000 0.239 40 A C -2.288 175.322 177.584 0.044 0.000 1.068 40 A CA -0.900 51.153 52.037 0.027 0.000 0.766 40 A CB -0.174 18.848 19.000 0.037 0.000 1.003 40 A HN 0.508 nan 8.150 nan 0.000 0.497 41 P HA 0.251 nan 4.420 nan 0.000 0.262 41 P C 1.042 178.377 177.300 0.059 0.000 1.199 41 P CA 1.778 64.913 63.100 0.058 0.000 0.763 41 P CB 0.587 32.332 31.700 0.074 0.000 0.790 42 G N 2.384 111.217 108.800 0.055 0.000 2.225 42 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 42 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 42 G C 0.321 175.248 174.900 0.045 0.000 0.988 42 G CA -0.008 45.122 45.100 0.050 0.000 0.625 42 G HN 0.524 nan 8.290 nan 0.000 0.527 43 K N 0.399 120.827 120.400 0.047 0.000 2.502 43 K HA 0.623 4.943 4.320 0.000 0.000 0.252 43 K C 1.157 177.785 176.600 0.047 0.000 1.043 43 K CA -0.352 55.962 56.287 0.044 0.000 0.999 43 K CB 0.629 33.155 32.500 0.043 0.000 1.343 43 K HN 0.246 nan 8.250 nan 0.000 0.513 44 G N 0.250 109.078 108.800 0.047 0.000 2.510 44 G HA2 0.407 4.367 3.960 0.000 0.000 0.280 44 G HA3 0.407 4.367 3.960 0.000 0.000 0.280 44 G C -0.405 174.540 174.900 0.074 0.000 1.386 44 G CA -0.815 44.316 45.100 0.052 0.000 1.047 44 G HN 0.295 nan 8.290 nan 0.000 0.527 45 L N -0.411 120.865 121.223 0.087 0.000 2.334 45 L HA 0.387 4.727 4.340 0.000 0.000 0.277 45 L C 1.134 178.096 176.870 0.153 0.000 1.075 45 L CA -0.310 54.612 54.840 0.137 0.000 0.804 45 L CB 1.818 43.965 42.059 0.147 0.000 1.174 45 L HN 0.808 nan 8.230 nan 0.000 0.438 46 E N 1.965 122.273 120.200 0.180 0.000 2.118 46 E HA 0.054 4.404 4.350 0.000 0.000 0.203 46 E C -1.152 175.655 176.600 0.346 0.000 0.958 46 E CA -0.101 56.416 56.400 0.195 0.000 0.957 46 E CB 0.499 30.265 29.700 0.109 0.000 1.205 46 E HN 0.489 nan 8.360 nan 0.000 0.494 47 W N -0.994 120.381 121.300 0.125 0.000 3.078 47 W HA -0.190 4.470 4.660 0.000 0.000 0.465 47 W C -1.039 175.546 176.519 0.110 0.000 1.844 47 W CA -0.196 57.225 57.345 0.127 0.000 0.459 47 W CB -1.021 28.500 29.460 0.101 0.000 2.859 47 W HN 0.054 nan 8.180 nan 0.000 0.417 48 V N 3.135 122.623 119.914 -0.711 0.000 3.013 48 V HA 0.481 4.601 4.120 0.000 0.000 0.238 48 V C 0.956 176.437 176.094 -1.022 0.000 1.161 48 V CA 1.343 63.301 62.300 -0.570 0.000 1.170 48 V CB 0.908 32.688 31.823 -0.071 0.000 0.917 48 V HN 0.699 nan 8.190 nan 0.000 0.478 49 S N -1.582 113.353 115.700 -1.275 0.000 2.622 49 S HA 0.601 5.071 4.470 0.000 0.000 0.275 49 S C -1.391 173.101 174.600 -0.180 0.000 1.112 49 S CA -0.240 57.506 58.200 -0.756 0.000 0.837 49 S CB 1.934 64.895 63.200 -0.399 0.000 1.082 49 S HN 0.199 nan 8.310 nan 0.000 0.456 50 S N 1.551 117.294 115.700 0.072 0.000 2.588 50 S HA 0.800 5.270 4.470 0.000 0.000 0.275 50 S C -1.377 173.263 174.600 0.066 0.000 1.130 50 S CA -0.567 57.763 58.200 0.217 0.000 0.855 50 S CB 1.686 65.139 63.200 0.422 0.000 1.116 50 S HN 0.684 nan 8.310 nan 0.000 0.472 51 I N 0.526 121.125 120.570 0.049 0.000 3.074 51 I HA 0.758 4.928 4.170 0.000 0.000 0.310 51 I C 0.050 176.166 176.117 -0.002 0.000 1.153 51 I CA -0.635 60.681 61.300 0.025 0.000 0.993 51 I CB 2.040 40.061 38.000 0.035 0.000 1.237 51 I HN 0.779 nan 8.210 nan 0.000 0.443 52 G N 0.802 109.595 108.800 -0.013 0.000 2.491 52 G HA2 0.336 4.296 3.960 0.000 0.000 0.327 52 G HA3 0.336 4.296 3.960 0.000 0.000 0.327 52 G C 0.819 175.671 174.900 -0.078 0.000 1.189 52 G CA 0.211 45.282 45.100 -0.048 0.000 0.956 52 G HN 0.808 nan 8.290 nan 0.000 0.491 53 S N -0.912 114.726 115.700 -0.103 0.000 2.455 53 S HA -0.231 4.239 4.470 0.000 0.000 0.252 53 S C 1.118 175.652 174.600 -0.111 0.000 1.075 53 S CA 1.760 59.886 58.200 -0.123 0.000 1.038 53 S CB -0.537 62.600 63.200 -0.104 0.000 0.835 53 S HN 1.771 nan 8.310 nan 0.000 0.482 54 S N -0.731 114.928 115.700 -0.067 0.000 2.777 54 S HA 0.603 5.073 4.470 0.000 0.000 0.140 54 S C 0.310 174.906 174.600 -0.006 0.000 1.233 54 S CA -0.397 57.781 58.200 -0.037 0.000 1.157 54 S CB 0.270 63.455 63.200 -0.025 0.000 1.600 54 S HN 1.798 nan 8.310 nan 0.000 0.432 55 G N 1.187 109.991 108.800 0.007 0.000 2.752 55 G HA2 0.260 4.220 3.960 0.000 0.000 0.234 55 G HA3 0.260 4.220 3.960 0.000 0.000 0.234 55 G C 0.957 175.874 174.900 0.028 0.000 1.367 55 G CA 0.689 45.808 45.100 0.031 0.000 0.879 55 G HN 2.272 nan 8.290 nan 0.000 0.563 56 G N -1.482 107.346 108.800 0.046 0.000 4.655 56 G HA2 0.001 3.961 3.960 0.000 0.000 0.220 56 G HA3 0.001 3.961 3.960 0.000 0.000 0.220 56 G C 2.573 177.508 174.900 0.059 0.000 1.403 56 G CA 1.870 46.998 45.100 0.048 0.000 0.931 56 G HN 2.634 nan 8.290 nan 0.000 0.654 57 G N 1.522 110.346 108.800 0.040 0.000 2.816 57 G HA2 -0.063 3.897 3.960 0.000 0.000 0.229 57 G HA3 -0.063 3.897 3.960 0.000 0.000 0.229 57 G C 1.649 176.599 174.900 0.084 0.000 1.158 57 G CA 3.467 48.596 45.100 0.049 0.000 0.761 57 G HN 2.503 nan 8.290 nan 0.000 0.636 58 T N -0.453 114.150 114.554 0.081 0.000 2.378 58 T HA 0.203 4.553 4.350 0.000 0.000 0.349 58 T C -0.043 174.748 174.700 0.152 0.000 1.096 58 T CA 0.650 62.800 62.100 0.083 0.000 3.695 58 T CB -0.916 68.076 68.868 0.205 0.000 0.700 58 T HN 1.536 nan 8.240 nan 0.000 0.241 59 A N 4.062 126.926 122.820 0.074 0.000 2.374 59 A HA 0.826 5.146 4.320 0.000 0.000 0.317 59 A C -0.881 176.715 177.584 0.021 0.000 1.094 59 A CA -1.112 51.072 52.037 0.246 0.000 0.765 59 A CB 1.378 20.616 19.000 0.396 0.000 1.268 59 A HN 0.829 nan 8.150 nan 0.000 0.438 60 Y N -0.176 120.175 120.300 0.086 0.000 2.581 60 Y HA 0.625 5.175 4.550 0.000 0.000 0.345 60 Y C 0.503 176.319 175.900 -0.141 0.000 1.036 60 Y CA -0.686 57.313 58.100 -0.168 0.000 1.042 60 Y CB 2.274 40.680 38.460 -0.090 0.000 1.289 60 Y HN 0.884 nan 8.280 nan 0.000 0.471 61 A N 0.841 123.567 122.820 -0.157 0.000 2.331 61 A HA 0.261 4.581 4.320 0.000 0.000 0.283 61 A C 0.534 178.130 177.584 0.019 0.000 1.142 61 A CA -0.452 51.588 52.037 0.006 0.000 0.812 61 A CB 0.250 19.199 19.000 -0.084 0.000 1.074 61 A HN 0.920 nan 8.150 nan 0.000 0.497 62 D N 1.579 122.024 120.400 0.073 0.000 2.191 62 D HA -0.211 4.429 4.640 0.000 0.000 0.190 62 D C 2.168 178.451 176.300 -0.028 0.000 1.007 62 D CA 2.472 56.490 54.000 0.029 0.000 0.865 62 D CB -0.191 40.636 40.800 0.044 0.000 0.929 62 D HN 0.701 nan 8.370 nan 0.000 0.447 63 S N -0.581 115.094 115.700 -0.041 0.000 2.653 63 S HA -0.043 4.427 4.470 0.000 0.000 0.233 63 S C 1.591 176.069 174.600 -0.204 0.000 0.970 63 S CA 0.965 59.114 58.200 -0.085 0.000 0.947 63 S CB -0.168 62.997 63.200 -0.057 0.000 0.771 63 S HN 0.263 nan 8.310 nan 0.000 0.538 64 V N -4.389 115.364 119.914 -0.268 0.000 3.380 64 V HA 0.458 4.578 4.120 0.000 0.000 0.277 64 V C 0.327 176.257 176.094 -0.272 0.000 1.590 64 V CA -0.620 61.369 62.300 -0.518 0.000 1.019 64 V CB -0.680 30.551 31.823 -0.987 0.000 0.828 64 V HN 0.179 nan 8.190 nan 0.000 0.427 65 K N 1.459 121.767 120.400 -0.153 0.000 2.518 65 K HA 0.383 4.703 4.320 0.000 0.000 0.276 65 K C 1.459 177.979 176.600 -0.134 0.000 0.974 65 K CA 1.610 57.804 56.287 -0.155 0.000 0.986 65 K CB 0.288 32.732 32.500 -0.093 0.000 0.901 65 K HN 0.813 nan 8.250 nan 0.000 0.497 66 G N 2.740 111.424 108.800 -0.193 0.000 2.257 66 G HA2 -0.369 3.591 3.960 0.000 0.000 0.267 66 G HA3 -0.369 3.591 3.960 0.000 0.000 0.267 66 G C 0.859 175.739 174.900 -0.034 0.000 0.984 66 G CA 0.935 45.968 45.100 -0.111 0.000 0.626 66 G HN 0.730 nan 8.290 nan 0.000 0.540 67 R N -1.325 119.203 120.500 0.045 0.000 2.164 67 R HA 0.376 4.716 4.340 0.000 0.000 0.198 67 R C 0.412 176.921 176.300 0.350 0.000 1.028 67 R CA 0.377 56.600 56.100 0.204 0.000 1.083 67 R CB 0.211 30.694 30.300 0.305 0.000 1.026 67 R HN 0.287 nan 8.270 nan 0.000 0.514 68 F N 1.026 120.948 119.950 -0.046 0.000 2.425 68 F HA 0.447 4.974 4.527 0.000 0.000 0.331 68 F C 0.345 176.206 175.800 0.102 0.000 1.085 68 F CA -0.977 57.037 58.000 0.024 0.000 1.028 68 F CB 1.844 40.888 39.000 0.075 0.000 1.177 68 F HN -0.293 nan 8.300 nan 0.000 0.487 69 T N 3.712 118.457 114.554 0.319 0.000 2.916 69 T HA 0.526 4.876 4.350 0.000 0.000 0.298 69 T C -1.121 173.782 174.700 0.338 0.000 1.031 69 T CA -0.473 61.857 62.100 0.384 0.000 0.993 69 T CB 1.406 70.366 68.868 0.154 0.000 1.045 69 T HN 0.543 nan 8.240 nan 0.000 0.454 70 I N 4.050 124.848 120.570 0.380 0.000 2.355 70 I HA 0.579 4.749 4.170 0.000 0.000 0.288 70 I C 0.044 176.295 176.117 0.223 0.000 0.999 70 I CA -0.133 61.309 61.300 0.237 0.000 1.163 70 I CB 0.637 38.691 38.000 0.089 0.000 1.316 70 I HN 0.716 nan 8.210 nan 0.000 0.454 71 S N 7.399 123.252 115.700 0.255 0.000 2.759 71 S HA 0.816 5.286 4.470 0.000 0.000 0.310 71 S C -0.542 174.257 174.600 0.332 0.000 1.123 71 S CA -0.959 57.373 58.200 0.220 0.000 0.959 71 S CB 1.966 65.231 63.200 0.108 0.000 1.172 71 S HN 0.818 nan 8.310 nan 0.000 0.539 72 R N -0.668 120.007 120.500 0.291 0.000 2.764 72 R HA 0.642 4.982 4.340 0.000 0.000 0.270 72 R C -2.252 174.256 176.300 0.348 0.000 1.014 72 R CA -0.748 55.589 56.100 0.396 0.000 0.904 72 R CB 1.119 31.592 30.300 0.288 0.000 1.236 72 R HN 0.561 nan 8.270 nan 0.000 0.466 73 D N 0.786 121.440 120.400 0.424 0.000 2.412 73 D HA 0.202 4.842 4.640 0.000 0.000 0.276 73 D C -0.478 175.992 176.300 0.284 0.000 1.196 73 D CA -0.558 53.618 54.000 0.293 0.000 0.905 73 D CB 0.629 41.604 40.800 0.291 0.000 1.081 73 D HN 0.496 nan 8.370 nan 0.000 0.502 74 N N 0.565 119.430 118.700 0.275 0.000 2.696 74 N HA -0.107 4.633 4.740 0.000 0.000 0.196 74 N C 1.047 176.679 175.510 0.203 0.000 1.220 74 N CA 0.683 53.923 53.050 0.317 0.000 0.940 74 N CB 0.168 38.743 38.487 0.147 0.000 0.999 74 N HN 0.413 nan 8.380 nan 0.000 0.447 75 S N -2.276 113.500 115.700 0.126 0.000 2.649 75 S HA 0.256 4.726 4.470 0.000 0.000 0.246 75 S C 1.073 175.687 174.600 0.023 0.000 1.057 75 S CA -0.418 57.818 58.200 0.060 0.000 1.051 75 S CB 0.502 63.733 63.200 0.051 0.000 1.018 75 S HN 0.025 nan 8.310 nan 0.000 0.569 76 K N 1.530 121.944 120.400 0.023 0.000 2.374 76 K HA 0.331 4.651 4.320 0.000 0.000 0.202 76 K C -0.436 176.065 176.600 -0.165 0.000 1.040 76 K CA -0.206 56.058 56.287 -0.038 0.000 1.085 76 K CB -0.074 32.432 32.500 0.010 0.000 0.873 76 K HN 0.408 nan 8.250 nan 0.000 0.539 77 N N 2.152 120.720 118.700 -0.219 0.000 2.714 77 N HA -0.143 4.597 4.740 0.000 0.000 0.252 77 N C -1.234 173.717 175.510 -0.931 0.000 1.014 77 N CA 0.611 53.200 53.050 -0.769 0.000 0.735 77 N CB -0.713 37.375 38.487 -0.665 0.000 0.924 77 N HN 0.187 nan 8.380 nan 0.000 0.540 78 T N -0.220 114.045 114.554 -0.481 0.000 2.863 78 T HA 0.611 4.961 4.350 0.000 0.000 0.285 78 T C -0.191 174.456 174.700 -0.088 0.000 1.009 78 T CA -0.777 61.103 62.100 -0.367 0.000 0.989 78 T CB 2.773 71.435 68.868 -0.343 0.000 1.004 78 T HN 0.186 nan 8.240 nan 0.000 0.455 79 L N 2.402 123.555 121.223 -0.117 0.000 2.331 79 L HA 0.729 5.069 4.340 0.000 0.000 0.275 79 L C -1.697 175.142 176.870 -0.051 0.000 1.022 79 L CA -0.603 54.297 54.840 0.099 0.000 0.812 79 L CB 0.961 43.075 42.059 0.092 0.000 1.257 79 L HN 0.707 nan 8.230 nan 0.000 0.435 80 Y N 4.068 124.583 120.300 0.359 0.000 2.570 80 Y HA 0.701 5.251 4.550 0.000 0.000 0.345 80 Y C -0.954 175.144 175.900 0.331 0.000 1.014 80 Y CA -0.888 57.393 58.100 0.302 0.000 1.063 80 Y CB 2.025 40.572 38.460 0.145 0.000 1.272 80 Y HN 0.492 nan 8.280 nan 0.000 0.477 81 L N 2.638 123.958 121.223 0.162 0.000 2.518 81 L HA 0.451 4.791 4.340 0.000 0.000 0.262 81 L C -1.082 175.656 176.870 -0.219 0.000 0.982 81 L CA -0.533 54.201 54.840 -0.176 0.000 0.873 81 L CB 1.315 42.785 42.059 -0.982 0.000 1.198 81 L HN 0.656 nan 8.230 nan 0.000 0.427 82 Q N 4.148 123.893 119.800 -0.092 0.000 2.327 82 Q HA 0.614 4.954 4.340 0.000 0.000 0.254 82 Q C -1.242 174.576 176.000 -0.303 0.000 0.952 82 Q CA 0.620 56.331 55.803 -0.153 0.000 0.884 82 Q CB 1.067 29.767 28.738 -0.065 0.000 1.224 82 Q HN 0.715 nan 8.270 nan 0.000 0.422 83 M N 4.016 123.357 119.600 -0.431 0.000 2.204 83 M HA 0.483 4.963 4.480 0.000 0.000 0.293 83 M C -1.219 174.839 176.300 -0.403 0.000 0.994 83 M CA -0.699 54.162 55.300 -0.732 0.000 0.925 83 M CB 1.851 33.859 32.600 -0.987 0.000 1.577 83 M HN 0.650 nan 8.290 nan 0.000 0.439 84 N N 0.437 118.980 118.700 -0.262 0.000 2.509 84 N HA 0.421 5.161 4.740 0.000 0.000 0.280 84 N C -0.564 174.927 175.510 -0.031 0.000 1.306 84 N CA -0.518 52.463 53.050 -0.116 0.000 0.782 84 N CB 1.895 40.346 38.487 -0.059 0.000 1.493 84 N HN 0.663 nan 8.380 nan 0.000 0.498 85 S N -0.015 115.678 115.700 -0.011 0.000 3.550 85 S HA -0.183 4.287 4.470 0.000 0.000 0.372 85 S C 0.230 174.870 174.600 0.066 0.000 0.966 85 S CA 0.158 58.376 58.200 0.029 0.000 1.229 85 S CB -1.545 61.682 63.200 0.045 0.000 0.917 85 S HN 0.376 nan 8.310 nan 0.000 0.496 86 L N 1.013 122.251 121.223 0.026 0.000 2.490 86 L HA 0.204 4.544 4.340 0.000 0.000 0.274 86 L C 1.105 178.023 176.870 0.080 0.000 1.201 86 L CA 0.600 55.475 54.840 0.058 0.000 0.869 86 L CB 0.353 42.395 42.059 -0.028 0.000 1.123 86 L HN 0.347 nan 8.230 nan 0.000 0.484 87 R N 1.786 122.358 120.500 0.119 0.000 2.873 87 R HA 0.493 4.833 4.340 0.000 0.000 0.264 87 R C 0.735 177.094 176.300 0.097 0.000 1.026 87 R CA -0.445 55.712 56.100 0.094 0.000 1.002 87 R CB 1.179 31.532 30.300 0.089 0.000 1.174 87 R HN 0.691 nan 8.270 nan 0.000 0.488 88 A N 1.000 123.868 122.820 0.080 0.000 2.076 88 A HA -0.171 4.149 4.320 0.000 0.000 0.220 88 A C 1.151 178.789 177.584 0.090 0.000 1.160 88 A CA 1.563 53.650 52.037 0.083 0.000 0.653 88 A CB -0.330 18.713 19.000 0.071 0.000 0.801 88 A HN 0.746 nan 8.150 nan 0.000 0.455 89 E N 0.282 120.534 120.200 0.087 0.000 2.481 89 E HA -0.008 4.342 4.350 0.000 0.000 0.195 89 E C 0.510 177.178 176.600 0.114 0.000 1.047 89 E CA 0.602 57.053 56.400 0.084 0.000 0.867 89 E CB -0.033 29.704 29.700 0.063 0.000 0.858 89 E HN 0.458 nan 8.360 nan 0.000 0.513 90 D N 0.153 120.649 120.400 0.161 0.000 2.340 90 D HA -0.016 4.624 4.640 0.000 0.000 0.220 90 D C -0.041 176.428 176.300 0.281 0.000 1.039 90 D CA 0.446 54.605 54.000 0.264 0.000 0.866 90 D CB 0.060 41.069 40.800 0.349 0.000 0.913 90 D HN -0.015 nan 8.370 nan 0.000 0.523 91 T N 0.747 115.409 114.554 0.180 0.000 2.779 91 T HA 0.500 4.850 4.350 0.000 0.000 0.296 91 T C -0.261 174.518 174.700 0.132 0.000 0.938 91 T CA -0.077 62.118 62.100 0.159 0.000 1.119 91 T CB 0.304 69.242 68.868 0.117 0.000 0.891 91 T HN 0.161 nan 8.240 nan 0.000 0.526 92 A N 3.784 126.699 122.820 0.158 0.000 2.490 92 A HA 0.556 4.876 4.320 0.000 0.000 0.292 92 A C -1.358 176.266 177.584 0.066 0.000 1.047 92 A CA -0.716 51.342 52.037 0.035 0.000 0.632 92 A CB 0.738 19.639 19.000 -0.164 0.000 1.323 92 A HN 0.568 nan 8.150 nan 0.000 0.448 93 V N 1.245 121.131 119.914 -0.045 0.000 2.406 93 V HA 0.387 4.507 4.120 0.000 0.000 0.272 93 V C -1.010 174.994 176.094 -0.150 0.000 1.043 93 V CA 0.083 62.337 62.300 -0.076 0.000 0.915 93 V CB 0.365 32.071 31.823 -0.196 0.000 0.988 93 V HN 0.648 nan 8.190 nan 0.000 0.466 94 Y N 4.335 124.590 120.300 -0.074 0.000 2.328 94 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 94 Y C -0.228 175.764 175.900 0.153 0.000 1.008 94 Y CA -0.322 57.839 58.100 0.101 0.000 1.129 94 Y CB 1.221 39.737 38.460 0.093 0.000 1.185 94 Y HN 0.521 nan 8.280 nan 0.000 0.476 95 Y N 1.951 122.539 120.300 0.481 0.000 2.361 95 Y HA 0.375 4.925 4.550 0.000 0.000 0.332 95 Y C 0.143 176.214 175.900 0.284 0.000 1.101 95 Y CA -0.996 57.348 58.100 0.407 0.000 1.137 95 Y CB 1.257 40.020 38.460 0.505 0.000 1.207 95 Y HN 0.595 nan 8.280 nan 0.000 0.463 96 c N 3.460 122.176 118.600 0.194 0.000 2.388 96 c HA 0.927 5.497 4.570 0.000 0.000 0.362 96 c C -0.140 173.760 174.090 -0.317 0.000 1.266 96 c CA -0.167 55.935 56.329 -0.378 0.000 2.028 96 c CB -1.331 40.949 42.510 -0.383 0.000 2.440 96 c HN 0.889 nan 8.230 nan 0.000 0.547 97 A N 3.937 126.453 122.820 -0.507 0.000 2.604 97 A HA 0.867 5.187 4.320 0.000 0.000 0.295 97 A C -0.557 176.765 177.584 -0.436 0.000 1.067 97 A CA 0.066 51.711 52.037 -0.653 0.000 0.683 97 A CB 1.092 19.366 19.000 -1.210 0.000 1.281 97 A HN 1.648 nan 8.150 nan 0.000 0.407 98 G N 0.222 108.799 108.800 -0.372 0.000 2.571 98 G HA2 0.639 4.599 3.960 0.000 0.000 0.304 98 G HA3 0.639 4.599 3.960 0.000 0.000 0.304 98 G C -1.011 173.872 174.900 -0.029 0.000 1.314 98 G CA -0.514 44.511 45.100 -0.124 0.000 0.975 98 G HN 0.946 nan 8.290 nan 0.000 0.485 99 E N 1.342 121.553 120.200 0.019 0.000 2.183 99 E HA 0.392 4.742 4.350 0.000 0.000 0.271 99 E C 0.434 176.864 176.600 -0.284 0.000 0.919 99 E CA -0.960 55.410 56.400 -0.050 0.000 0.781 99 E CB 2.396 32.081 29.700 -0.025 0.000 1.140 99 E HN 0.301 nan 8.360 nan 0.000 0.402 100 L N 3.143 124.026 121.223 -0.566 0.000 2.291 100 L HA 0.221 4.561 4.340 0.000 0.000 0.214 100 L C -0.429 176.031 176.870 -0.683 0.000 1.120 100 L CA 1.426 55.657 54.840 -1.015 0.000 0.799 100 L CB -0.031 41.499 42.059 -0.881 0.000 0.925 100 L HN 0.651 nan 8.230 nan 0.000 0.446 101 L N -0.980 119.945 121.223 -0.496 0.000 2.518 101 L HA 0.403 4.743 4.340 0.000 0.000 0.257 101 L C -2.480 174.259 176.870 -0.217 0.000 0.980 101 L CA -1.883 52.762 54.840 -0.325 0.000 0.837 101 L CB 1.970 43.865 42.059 -0.273 0.000 1.410 101 L HN -0.259 nan 8.230 nan 0.000 0.410 102 P HA 0.117 nan 4.420 nan 0.000 0.264 102 P C -0.999 176.048 177.300 -0.422 0.000 1.193 102 P CA 0.483 63.260 63.100 -0.538 0.000 0.763 102 P CB 0.063 31.258 31.700 -0.842 0.000 0.810 103 Y N -0.032 120.271 120.300 0.006 0.000 4.936 103 Y HA -0.286 4.264 4.550 0.000 0.000 0.260 103 Y C 1.234 177.144 175.900 0.017 0.000 0.928 103 Y CA 0.468 58.560 58.100 -0.013 0.000 1.869 103 Y CB -3.429 35.015 38.460 -0.027 0.000 1.344 103 Y HN 0.401 nan 8.280 nan 0.000 0.521 104 Y N 0.954 121.266 120.300 0.019 0.000 2.293 104 Y HA 0.317 4.867 4.550 0.000 0.000 0.291 104 Y C 1.739 177.640 175.900 0.001 0.000 1.137 104 Y CA 2.192 60.289 58.100 -0.004 0.000 1.202 104 Y CB 0.037 38.465 38.460 -0.053 0.000 0.990 104 Y HN 0.462 nan 8.280 nan 0.000 0.537 105 G N 0.018 108.913 108.800 0.158 0.000 2.619 105 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 105 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 105 G C -1.200 173.815 174.900 0.192 0.000 1.256 105 G CA -0.473 44.690 45.100 0.106 0.000 0.826 105 G HN 0.100 nan 8.290 nan 0.000 0.619 106 M N 2.533 122.219 119.600 0.143 0.000 2.094 106 M HA 0.333 4.813 4.480 0.000 0.000 0.348 106 M C 1.120 177.546 176.300 0.211 0.000 1.267 106 M CA -0.799 54.517 55.300 0.026 0.000 1.125 106 M CB 0.532 33.032 32.600 -0.168 0.000 1.527 106 M HN 0.600 nan 8.290 nan 0.000 0.447 107 D N 2.996 123.493 120.400 0.161 0.000 2.431 107 D HA 0.102 4.742 4.640 0.000 0.000 0.213 107 D C -0.752 175.642 176.300 0.157 0.000 1.130 107 D CA 0.133 54.284 54.000 0.251 0.000 0.834 107 D CB 0.408 41.370 40.800 0.269 0.000 0.985 107 D HN 0.321 nan 8.370 nan 0.000 0.504 108 V N 1.191 121.074 119.914 -0.052 0.000 2.569 108 V HA 0.391 4.511 4.120 0.000 0.000 0.301 108 V C -1.454 174.482 176.094 -0.263 0.000 1.044 108 V CA -0.753 61.471 62.300 -0.128 0.000 0.874 108 V CB 1.683 33.256 31.823 -0.417 0.000 1.002 108 V HN 0.065 nan 8.190 nan 0.000 0.424 109 W N 2.269 123.506 121.300 -0.105 0.000 2.844 109 W HA 0.774 5.434 4.660 0.000 0.000 0.340 109 W C 0.605 177.119 176.519 -0.008 0.000 1.093 109 W CA -0.446 56.860 57.345 -0.065 0.000 1.212 109 W CB 1.902 31.292 29.460 -0.117 0.000 1.422 109 W HN 0.750 nan 8.180 nan 0.000 0.515 110 G N 0.593 109.569 108.800 0.293 0.000 2.525 110 G HA2 0.357 4.317 3.960 0.000 0.000 0.287 110 G HA3 0.357 4.317 3.960 0.000 0.000 0.287 110 G C 0.213 175.321 174.900 0.345 0.000 1.350 110 G CA -0.376 44.868 45.100 0.239 0.000 1.039 110 G HN 0.528 nan 8.290 nan 0.000 0.513 111 Q N -1.476 118.475 119.800 0.252 0.000 2.354 111 Q HA 0.455 4.795 4.340 0.000 0.000 0.203 111 Q C 1.003 177.140 176.000 0.228 0.000 0.933 111 Q CA 0.475 56.433 55.803 0.259 0.000 0.901 111 Q CB 0.234 29.057 28.738 0.141 0.000 1.007 111 Q HN 1.435 nan 8.270 nan 0.000 0.495 112 G N -1.021 107.866 108.800 0.144 0.000 2.440 112 G HA2 0.180 4.140 3.960 0.000 0.000 0.684 112 G HA3 0.180 4.140 3.960 0.000 0.000 0.684 112 G C -1.085 173.809 174.900 -0.009 0.000 1.309 112 G CA -0.456 44.598 45.100 -0.077 0.000 0.931 112 G HN 0.303 nan 8.290 nan 0.000 0.612 113 T N -0.597 113.959 114.554 0.004 0.000 2.923 113 T HA 0.711 5.062 4.350 0.000 0.000 0.311 113 T C -0.271 174.451 174.700 0.037 0.000 1.183 113 T CA 0.406 62.520 62.100 0.023 0.000 1.020 113 T CB 1.761 70.656 68.868 0.045 0.000 1.165 113 T HN 1.002 nan 8.240 nan 0.000 0.482 114 T N 3.166 117.720 114.554 -0.000 0.000 2.799 114 T HA 0.607 4.957 4.350 0.000 0.000 0.286 114 T C -0.603 174.102 174.700 0.009 0.000 0.973 114 T CA -0.398 61.709 62.100 0.011 0.000 1.035 114 T CB 1.013 69.860 68.868 -0.035 0.000 0.932 114 T HN 0.443 nan 8.240 nan 0.000 0.469 115 V N 4.320 124.282 119.914 0.080 0.000 2.444 115 V HA 0.441 4.561 4.120 0.000 0.000 0.294 115 V C -0.037 176.083 176.094 0.044 0.000 1.022 115 V CA -0.756 61.557 62.300 0.022 0.000 0.850 115 V CB 1.917 33.721 31.823 -0.032 0.000 0.992 115 V HN 1.007 nan 8.190 nan 0.000 0.426 116 T N 4.187 118.732 114.554 -0.015 0.000 2.772 116 T HA 0.451 4.801 4.350 0.000 0.000 0.288 116 T C -0.267 174.447 174.700 0.022 0.000 0.994 116 T CA -0.458 61.641 62.100 -0.002 0.000 0.951 116 T CB 1.425 70.234 68.868 -0.100 0.000 0.933 116 T HN 0.277 nan 8.240 nan 0.000 0.447 117 V N 3.374 123.326 119.914 0.064 0.000 2.320 117 V HA 0.575 4.695 4.120 0.000 0.000 0.265 117 V C 0.281 176.437 176.094 0.102 0.000 1.048 117 V CA -0.204 62.136 62.300 0.066 0.000 0.865 117 V CB 0.424 32.288 31.823 0.068 0.000 1.043 117 V HN 0.939 nan 8.190 nan 0.000 0.474 118 S N 2.135 117.907 115.700 0.119 0.000 2.541 118 S HA 0.370 4.840 4.470 0.000 0.000 0.271 118 S C 0.809 175.489 174.600 0.132 0.000 1.133 118 S CA 0.019 58.319 58.200 0.167 0.000 0.876 118 S CB 2.216 65.617 63.200 0.335 0.000 1.105 118 S HN 0.869 nan 8.310 nan 0.000 0.470 119 S N 1.717 117.474 115.700 0.095 0.000 2.593 119 S HA 0.370 4.840 4.470 0.000 0.000 0.217 119 S C 0.740 175.376 174.600 0.059 0.000 0.966 119 S CA 0.149 58.386 58.200 0.061 0.000 0.914 119 S CB -0.123 63.097 63.200 0.034 0.000 0.776 119 S HN 0.880 nan 8.310 nan 0.000 0.523 120 A N 2.173 125.044 122.820 0.085 0.000 2.351 120 A HA 0.631 4.951 4.320 0.000 0.000 0.257 120 A C 0.611 178.282 177.584 0.145 0.000 1.087 120 A CA -0.391 51.670 52.037 0.040 0.000 0.798 120 A CB 0.291 19.190 19.000 -0.168 0.000 1.033 120 A HN 0.602 nan 8.150 nan 0.000 0.488 121 S N 0.711 116.470 115.700 0.098 0.000 2.592 121 S HA 0.398 4.868 4.470 0.000 0.000 0.271 121 S C 0.443 175.196 174.600 0.255 0.000 1.326 121 S CA -0.129 58.152 58.200 0.136 0.000 1.024 121 S CB 0.827 64.074 63.200 0.078 0.000 0.921 121 S HN 0.872 nan 8.310 nan 0.000 0.527 122 T N 1.165 115.859 114.554 0.233 0.000 2.940 122 T HA 0.173 4.523 4.350 0.000 0.000 0.309 122 T C -0.283 174.581 174.700 0.273 0.000 1.056 122 T CA 0.161 62.435 62.100 0.290 0.000 1.137 122 T CB -0.134 68.846 68.868 0.186 0.000 0.976 122 T HN 0.654 nan 8.240 nan 0.000 0.547 123 K N 2.172 122.780 120.400 0.348 0.000 2.371 123 K HA 0.615 4.935 4.320 0.000 0.000 0.251 123 K C -0.153 176.583 176.600 0.227 0.000 0.934 123 K CA -0.838 55.590 56.287 0.235 0.000 0.798 123 K CB 1.583 34.183 32.500 0.167 0.000 1.204 123 K HN 0.742 nan 8.250 nan 0.000 0.427 124 G N 3.498 112.382 108.800 0.140 0.000 2.367 124 G HA2 0.447 4.407 3.960 0.000 0.000 0.314 124 G HA3 0.447 4.407 3.960 0.000 0.000 0.314 124 G C -2.554 172.329 174.900 -0.029 0.000 1.130 124 G CA -1.241 43.882 45.100 0.038 0.000 0.864 124 G HN 0.381 nan 8.290 nan 0.000 0.486 125 P HA 0.271 nan 4.420 nan 0.000 0.276 125 P C -0.190 177.023 177.300 -0.144 0.000 1.252 125 P CA -0.394 62.663 63.100 -0.073 0.000 0.802 125 P CB 1.423 33.030 31.700 -0.154 0.000 1.035 126 S N -0.090 115.487 115.700 -0.205 0.000 2.554 126 S HA 0.339 4.809 4.470 0.000 0.000 0.278 126 S C -0.103 174.135 174.600 -0.602 0.000 1.242 126 S CA -0.540 57.389 58.200 -0.450 0.000 1.051 126 S CB 0.425 63.257 63.200 -0.614 0.000 0.986 126 S HN 0.179 nan 8.310 nan 0.000 0.502 127 V N 4.901 124.454 119.914 -0.602 0.000 2.357 127 V HA 0.497 4.617 4.120 0.000 0.000 0.284 127 V C -0.921 174.887 176.094 -0.477 0.000 1.018 127 V CA -0.558 61.478 62.300 -0.439 0.000 0.841 127 V CB 0.289 31.970 31.823 -0.237 0.000 0.991 127 V HN 0.663 nan 8.190 nan 0.000 0.437 128 F N 5.924 125.875 119.950 0.001 0.000 2.523 128 F HA 0.723 5.250 4.527 0.000 0.000 0.329 128 F C -2.265 173.549 175.800 0.022 0.000 1.061 128 F CA -3.039 54.968 58.000 0.012 0.000 0.967 128 F CB 1.657 40.667 39.000 0.016 0.000 1.218 128 F HN 0.266 nan 8.300 nan 0.000 0.480 129 P HA 0.350 nan 4.420 nan 0.000 0.297 129 P C -1.062 176.330 177.300 0.152 0.000 1.319 129 P CA -0.363 62.843 63.100 0.176 0.000 0.810 129 P CB 1.058 32.846 31.700 0.147 0.000 0.947 130 L N 2.621 123.934 121.223 0.150 0.000 2.334 130 L HA 0.404 4.744 4.340 0.000 0.000 0.286 130 L C 1.052 177.977 176.870 0.093 0.000 1.108 130 L CA -0.729 54.174 54.840 0.106 0.000 0.875 130 L CB -0.117 42.000 42.059 0.097 0.000 1.246 130 L HN 0.366 nan 8.230 nan 0.000 0.439 131 A N 5.605 128.467 122.820 0.070 0.000 2.524 131 A HA 0.366 4.686 4.320 0.000 0.000 0.250 131 A C -2.109 175.498 177.584 0.037 0.000 1.078 131 A CA -0.910 51.162 52.037 0.058 0.000 0.761 131 A CB -0.541 18.485 19.000 0.044 0.000 1.012 131 A HN 0.416 nan 8.150 nan 0.000 0.500 132 P HA 0.107 nan 4.420 nan 0.000 0.267 132 P C 0.563 177.868 177.300 0.009 0.000 1.209 132 P CA 0.073 63.178 63.100 0.008 0.000 0.763 132 P CB 0.904 32.607 31.700 0.006 0.000 0.816 133 S N 2.473 118.173 115.700 -0.000 0.000 2.695 133 S HA 0.113 4.583 4.470 0.000 0.000 0.250 133 S C 0.676 175.278 174.600 0.003 0.000 1.355 133 S CA 0.704 58.904 58.200 0.001 0.000 0.965 133 S CB -0.147 63.051 63.200 -0.004 0.000 0.987 133 S HN 0.488 nan 8.310 nan 0.000 0.576 134 S N -0.574 115.128 115.700 0.002 0.000 3.067 134 S HA 0.324 4.794 4.470 0.000 0.000 0.253 134 S C 0.258 174.859 174.600 0.002 0.000 0.942 134 S CA -0.716 57.486 58.200 0.004 0.000 1.197 134 S CB 0.295 63.498 63.200 0.006 0.000 1.143 134 S HN 0.569 nan 8.310 nan 0.000 0.638 135 K N 2.346 122.746 120.400 -0.000 0.000 2.214 135 K HA 0.178 4.498 4.320 0.000 0.000 0.210 135 K C 1.931 178.531 176.600 -0.001 0.000 1.036 135 K CA 1.037 57.324 56.287 -0.000 0.000 0.958 135 K CB -0.631 31.869 32.500 -0.001 0.000 0.973 135 K HN 0.289 nan 8.250 nan 0.000 0.466 136 S N 1.015 116.714 115.700 -0.002 0.000 2.497 136 S HA -0.204 4.266 4.470 0.000 0.000 0.260 136 S C 1.168 175.766 174.600 -0.003 0.000 0.988 136 S CA 1.579 59.778 58.200 -0.003 0.000 0.967 136 S CB -1.443 61.754 63.200 -0.005 0.000 0.741 136 S HN 0.228 nan 8.310 nan 0.000 0.521 137 T N 1.751 116.304 114.554 -0.001 0.000 3.576 137 T HA 0.045 4.395 4.350 0.000 0.000 0.264 137 T C 1.013 175.714 174.700 0.001 0.000 1.208 137 T CA 0.774 62.874 62.100 0.001 0.000 1.000 137 T CB -0.602 68.267 68.868 0.003 0.000 0.949 137 T HN 0.514 nan 8.240 nan 0.000 0.574 138 S N 0.028 115.728 115.700 0.000 0.000 4.213 138 S HA 0.522 4.992 4.470 0.000 0.000 0.198 138 S C 1.294 175.894 174.600 0.000 0.000 0.970 138 S CA -0.375 57.825 58.200 0.001 0.000 1.707 138 S CB -0.209 62.992 63.200 0.001 0.000 0.685 138 S HN 0.434 nan 8.310 nan 0.000 0.736 139 G N 1.424 110.224 108.800 0.000 0.000 2.193 139 G HA2 0.196 4.156 3.960 0.000 0.000 0.275 139 G HA3 0.196 4.156 3.960 0.000 0.000 0.275 139 G C 0.760 175.659 174.900 -0.002 0.000 0.882 139 G CA 0.179 45.279 45.100 -0.000 0.000 1.135 139 G HN 0.750 nan 8.290 nan 0.000 0.349 140 G N 2.027 110.827 108.800 -0.001 0.000 3.311 140 G HA2 0.184 4.144 3.960 0.000 0.000 0.207 140 G HA3 0.184 4.144 3.960 0.000 0.000 0.207 140 G C 0.660 175.557 174.900 -0.004 0.000 1.195 140 G CA 0.658 45.757 45.100 -0.001 0.000 1.429 140 G HN 0.735 nan 8.290 nan 0.000 0.523 141 T N -0.476 114.072 114.554 -0.009 0.000 2.885 141 T HA 0.667 5.017 4.350 0.000 0.000 0.285 141 T C -0.279 174.407 174.700 -0.023 0.000 1.019 141 T CA -0.093 61.996 62.100 -0.018 0.000 1.010 141 T CB 1.492 70.348 68.868 -0.020 0.000 1.022 141 T HN 0.380 nan 8.240 nan 0.000 0.466 142 A N 2.229 125.025 122.820 -0.039 0.000 2.350 142 A HA 0.881 5.201 4.320 0.000 0.000 0.324 142 A C -0.402 177.133 177.584 -0.081 0.000 1.118 142 A CA -0.716 51.292 52.037 -0.048 0.000 0.783 142 A CB 1.147 20.122 19.000 -0.041 0.000 1.236 142 A HN 1.069 nan 8.150 nan 0.000 0.457 143 A N 1.734 124.514 122.820 -0.066 0.000 2.318 143 A HA 0.738 5.058 4.320 0.000 0.000 0.324 143 A C -0.566 176.969 177.584 -0.081 0.000 1.170 143 A CA -0.418 51.571 52.037 -0.080 0.000 0.810 143 A CB 0.321 19.299 19.000 -0.037 0.000 1.198 143 A HN 1.927 nan 8.150 nan 0.000 0.484 144 L N 0.262 121.406 121.223 -0.130 0.000 2.359 144 L HA 1.101 5.441 4.340 0.000 0.000 0.256 144 L C -0.013 176.841 176.870 -0.027 0.000 1.026 144 L CA -0.167 54.624 54.840 -0.082 0.000 0.828 144 L CB 1.645 43.625 42.059 -0.131 0.000 1.406 144 L HN 1.114 nan 8.230 nan 0.000 0.413 145 G N -1.214 107.675 108.800 0.148 0.000 2.548 145 G HA2 0.547 4.507 3.960 0.000 0.000 0.301 145 G HA3 0.547 4.507 3.960 0.000 0.000 0.301 145 G C -2.025 173.130 174.900 0.425 0.000 1.349 145 G CA -0.520 44.786 45.100 0.344 0.000 0.792 145 G HN 0.783 nan 8.290 nan 0.000 0.481 146 c N 0.050 118.876 118.600 0.377 0.000 2.364 146 c HA 0.668 5.238 4.570 0.000 0.000 0.324 146 c C -0.148 174.017 174.090 0.125 0.000 1.234 146 c CA -0.515 55.908 56.329 0.158 0.000 1.417 146 c CB 0.094 42.570 42.510 -0.056 0.000 2.101 146 c HN 0.730 nan 8.230 nan 0.000 0.466 147 L N 5.525 126.819 121.223 0.117 0.000 2.276 147 L HA 0.645 4.985 4.340 0.000 0.000 0.286 147 L C -0.441 176.448 176.870 0.033 0.000 1.061 147 L CA 0.320 55.227 54.840 0.111 0.000 0.807 147 L CB 1.121 43.294 42.059 0.190 0.000 1.177 147 L HN 0.509 nan 8.230 nan 0.000 0.429 148 V N 4.865 124.800 119.914 0.036 0.000 2.266 148 V HA 0.379 4.499 4.120 0.000 0.000 0.271 148 V C -0.172 175.987 176.094 0.107 0.000 1.032 148 V CA -0.738 61.553 62.300 -0.014 0.000 0.806 148 V CB 0.642 32.432 31.823 -0.054 0.000 1.052 148 V HN 0.662 nan 8.190 nan 0.000 0.449 149 K N 3.407 123.828 120.400 0.034 0.000 2.240 149 K HA 0.474 4.794 4.320 0.000 0.000 0.271 149 K C -0.495 176.171 176.600 0.110 0.000 1.018 149 K CA 0.092 56.432 56.287 0.089 0.000 0.874 149 K CB 0.402 32.950 32.500 0.079 0.000 1.098 149 K HN 0.572 nan 8.250 nan 0.000 0.458 150 D N 3.166 123.641 120.400 0.125 0.000 4.161 150 D HA -0.216 4.424 4.640 0.000 0.000 0.246 150 D C -1.330 175.041 176.300 0.118 0.000 1.064 150 D CA 1.302 55.336 54.000 0.057 0.000 1.187 150 D CB -1.002 39.824 40.800 0.043 0.000 0.871 150 D HN 0.556 nan 8.370 nan 0.000 0.413 151 Y N -0.459 119.861 120.300 0.033 0.000 2.625 151 Y HA 0.822 5.372 4.550 0.000 0.000 0.338 151 Y C -1.632 174.423 175.900 0.257 0.000 1.123 151 Y CA -1.666 56.427 58.100 -0.013 0.000 1.046 151 Y CB 1.440 39.700 38.460 -0.334 0.000 1.299 151 Y HN 0.067 nan 8.280 nan 0.000 0.464 152 F N 3.024 123.093 119.950 0.197 0.000 2.635 152 F HA 0.725 5.252 4.527 0.000 0.000 0.314 152 F C -2.993 173.052 175.800 0.408 0.000 1.119 152 F CA -2.085 56.084 58.000 0.281 0.000 1.000 152 F CB 2.499 41.587 39.000 0.146 0.000 1.278 152 F HN 0.439 nan 8.300 nan 0.000 0.446 153 P HA 0.259 nan 4.420 nan 0.000 0.332 153 P C -0.818 176.487 177.300 0.009 0.000 1.298 153 P CA -0.210 62.523 63.100 -0.612 0.000 0.755 153 P CB 0.982 32.062 31.700 -1.032 0.000 1.465 154 E N 0.091 120.159 120.200 -0.220 0.000 2.409 154 E HA 0.186 4.536 4.350 0.000 0.000 0.257 154 E C -1.777 174.779 176.600 -0.073 0.000 1.150 154 E CA -0.925 55.374 56.400 -0.168 0.000 0.942 154 E CB -0.500 28.947 29.700 -0.421 0.000 0.979 154 E HN 0.413 nan 8.360 nan 0.000 0.447 155 P HA 0.285 nan 4.420 nan 0.000 0.286 155 P C -0.590 176.733 177.300 0.037 0.000 1.292 155 P CA -0.543 62.549 63.100 -0.012 0.000 0.842 155 P CB 1.178 32.856 31.700 -0.036 0.000 1.207 156 V N -0.342 119.555 119.914 -0.029 0.000 2.994 156 V HA 0.478 4.598 4.120 0.000 0.000 0.318 156 V C 0.039 176.084 176.094 -0.082 0.000 1.085 156 V CA -0.236 61.981 62.300 -0.138 0.000 0.998 156 V CB 1.978 33.548 31.823 -0.422 0.000 1.063 156 V HN 0.595 nan 8.190 nan 0.000 0.447 157 T N 2.669 117.167 114.554 -0.093 0.000 2.864 157 T HA 0.551 4.901 4.350 0.000 0.000 0.299 157 T C -0.960 173.686 174.700 -0.090 0.000 1.011 157 T CA -0.194 61.865 62.100 -0.067 0.000 0.975 157 T CB 1.120 69.957 68.868 -0.053 0.000 0.962 157 T HN 0.340 nan 8.240 nan 0.000 0.448 158 V N 4.148 124.021 119.914 -0.069 0.000 2.487 158 V HA 0.782 4.902 4.120 0.000 0.000 0.298 158 V C -0.072 175.983 176.094 -0.065 0.000 1.028 158 V CA -0.709 61.519 62.300 -0.119 0.000 0.860 158 V CB 1.776 33.538 31.823 -0.100 0.000 0.991 158 V HN 0.996 nan 8.190 nan 0.000 0.427 159 S N 3.080 118.701 115.700 -0.133 0.000 2.595 159 S HA 0.816 5.286 4.470 0.000 0.000 0.281 159 S C -1.687 172.834 174.600 -0.131 0.000 1.117 159 S CA -0.838 57.360 58.200 -0.003 0.000 0.873 159 S CB 1.801 65.012 63.200 0.018 0.000 1.108 159 S HN 0.483 nan 8.310 nan 0.000 0.477 160 W N 0.699 122.028 121.300 0.048 0.000 2.606 160 W HA 0.593 5.253 4.660 0.000 0.000 0.332 160 W C -0.160 176.399 176.519 0.068 0.000 1.052 160 W CA -0.206 57.180 57.345 0.069 0.000 1.223 160 W CB 0.645 30.162 29.460 0.095 0.000 1.383 160 W HN 0.837 nan 8.180 nan 0.000 0.524 161 N N 1.521 120.401 118.700 0.301 0.000 2.671 161 N HA -0.212 4.528 4.740 0.000 0.000 0.261 161 N C 0.286 175.861 175.510 0.109 0.000 1.053 161 N CA 1.201 54.361 53.050 0.184 0.000 0.732 161 N CB -1.525 37.077 38.487 0.192 0.000 0.887 161 N HN 0.614 nan 8.380 nan 0.000 0.546 162 S N -1.621 114.119 115.700 0.066 0.000 3.399 162 S HA -0.083 4.387 4.470 0.000 0.000 0.175 162 S C 1.646 176.279 174.600 0.054 0.000 0.443 162 S CA 1.630 59.852 58.200 0.037 0.000 1.391 162 S CB -1.442 61.767 63.200 0.014 0.000 0.864 162 S HN 1.837 nan 8.310 nan 0.000 0.289 163 G N 1.375 110.227 108.800 0.087 0.000 2.225 163 G HA2 -0.167 3.793 3.960 0.000 0.000 0.254 163 G HA3 -0.167 3.793 3.960 0.000 0.000 0.254 163 G C 1.008 175.963 174.900 0.092 0.000 0.988 163 G CA 0.804 45.956 45.100 0.087 0.000 0.625 163 G HN 1.986 nan 8.290 nan 0.000 0.527 164 A N -0.727 122.148 122.820 0.091 0.000 2.070 164 A HA 0.511 4.831 4.320 0.000 0.000 0.220 164 A C 1.207 178.849 177.584 0.096 0.000 1.159 164 A CA 1.523 53.607 52.037 0.078 0.000 0.656 164 A CB -0.002 19.035 19.000 0.062 0.000 0.800 164 A HN 1.024 nan 8.150 nan 0.000 0.453 165 L N -1.170 120.141 121.223 0.146 0.000 2.309 165 L HA 0.480 4.820 4.340 0.000 0.000 0.282 165 L C 0.734 177.676 176.870 0.121 0.000 1.036 165 L CA 0.292 55.215 54.840 0.139 0.000 0.806 165 L CB 2.150 44.323 42.059 0.190 0.000 1.220 165 L HN 0.148 nan 8.230 nan 0.000 0.429 166 T N -0.774 113.819 114.554 0.064 0.000 3.074 166 T HA 0.068 4.418 4.350 0.000 0.000 0.258 166 T C 0.316 175.019 174.700 0.004 0.000 0.891 166 T CA -0.151 61.977 62.100 0.047 0.000 0.867 166 T CB 0.402 69.293 68.868 0.040 0.000 1.261 166 T HN 0.373 nan 8.240 nan 0.000 0.537 167 S N 1.409 117.105 115.700 -0.006 0.000 2.405 167 S HA 0.466 4.936 4.470 0.000 0.000 0.291 167 S C 1.319 175.882 174.600 -0.062 0.000 1.137 167 S CA 0.627 58.811 58.200 -0.026 0.000 1.061 167 S CB -0.157 63.038 63.200 -0.009 0.000 1.001 167 S HN 0.787 nan 8.310 nan 0.000 0.507 168 G N 3.155 111.913 108.800 -0.070 0.000 2.148 168 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 168 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 168 G C 0.115 174.949 174.900 -0.110 0.000 0.981 168 G CA 0.098 45.145 45.100 -0.088 0.000 0.670 168 G HN 0.764 nan 8.290 nan 0.000 0.528 169 V N 1.828 121.676 119.914 -0.111 0.000 2.508 169 V HA 0.428 4.548 4.120 0.000 0.000 0.281 169 V C 0.509 176.611 176.094 0.014 0.000 1.041 169 V CA -0.426 61.820 62.300 -0.090 0.000 1.016 169 V CB 1.358 33.158 31.823 -0.038 0.000 0.984 169 V HN 0.407 nan 8.190 nan 0.000 0.478 170 H N 2.967 122.022 119.070 -0.026 0.000 2.539 170 H HA 0.466 5.022 4.556 0.000 0.000 0.332 170 H C -0.472 174.899 175.328 0.072 0.000 1.031 170 H CA -0.482 55.526 56.048 -0.065 0.000 1.206 170 H CB 1.669 31.341 29.762 -0.150 0.000 1.446 170 H HN 0.630 nan 8.280 nan 0.000 0.496 171 T N 6.549 121.305 114.554 0.336 0.000 2.758 171 T HA 0.278 4.628 4.350 0.000 0.000 0.285 171 T C -0.067 174.767 174.700 0.223 0.000 0.981 171 T CA -0.365 61.916 62.100 0.303 0.000 0.965 171 T CB -0.022 68.984 68.868 0.229 0.000 0.927 171 T HN 0.227 nan 8.240 nan 0.000 0.448 172 F N 3.799 123.798 119.950 0.082 0.000 2.375 172 F HA 0.396 4.923 4.527 0.000 0.000 0.333 172 F C -1.627 174.217 175.800 0.074 0.000 1.104 172 F CA -2.259 55.752 58.000 0.018 0.000 1.149 172 F CB 0.216 39.176 39.000 -0.068 0.000 1.190 172 F HN 0.356 nan 8.300 nan 0.000 0.533 173 P HA 0.060 nan 4.420 nan 0.000 0.266 173 P C -0.915 176.508 177.300 0.204 0.000 1.186 173 P CA -0.030 63.176 63.100 0.177 0.000 0.767 173 P CB 0.377 32.167 31.700 0.151 0.000 0.820 174 A N 2.768 125.697 122.820 0.181 0.000 2.332 174 A HA 0.380 4.700 4.320 0.000 0.000 0.258 174 A C -0.142 177.568 177.584 0.211 0.000 1.087 174 A CA -0.351 51.814 52.037 0.213 0.000 0.802 174 A CB 0.398 19.535 19.000 0.228 0.000 1.042 174 A HN 0.438 nan 8.150 nan 0.000 0.489 175 V N 2.117 122.141 119.914 0.184 0.000 2.612 175 V HA 0.482 4.602 4.120 0.000 0.000 0.301 175 V C -0.836 175.321 176.094 0.105 0.000 1.046 175 V CA -0.724 61.654 62.300 0.131 0.000 0.946 175 V CB 1.488 33.352 31.823 0.067 0.000 1.003 175 V HN 0.795 nan 8.190 nan 0.000 0.459 176 L N 6.183 127.415 121.223 0.016 0.000 2.287 176 L HA 0.480 4.820 4.340 0.000 0.000 0.280 176 L C 0.307 177.082 176.870 -0.160 0.000 1.055 176 L CA 0.239 54.954 54.840 -0.209 0.000 0.863 176 L CB 0.713 42.633 42.059 -0.233 0.000 1.245 176 L HN 0.790 nan 8.230 nan 0.000 0.432 177 Q N 1.510 121.210 119.800 -0.165 0.000 2.584 177 Q HA 0.070 4.410 4.340 0.000 0.000 0.235 177 Q C 1.340 177.262 176.000 -0.130 0.000 1.079 177 Q CA 0.395 56.129 55.803 -0.115 0.000 0.977 177 Q CB 0.424 29.102 28.738 -0.100 0.000 1.293 177 Q HN 0.650 nan 8.270 nan 0.000 0.553 178 S N 0.041 115.686 115.700 -0.092 0.000 2.447 178 S HA -0.126 4.344 4.470 0.000 0.000 0.233 178 S C 1.557 176.093 174.600 -0.106 0.000 1.006 178 S CA 1.160 59.307 58.200 -0.087 0.000 0.957 178 S CB -0.170 62.994 63.200 -0.060 0.000 0.773 178 S HN 0.704 nan 8.310 nan 0.000 0.507 179 S N 0.473 116.105 115.700 -0.114 0.000 2.595 179 S HA 0.174 4.644 4.470 0.000 0.000 0.235 179 S C 1.579 176.068 174.600 -0.184 0.000 0.974 179 S CA 0.699 58.823 58.200 -0.126 0.000 0.942 179 S CB -0.574 62.561 63.200 -0.109 0.000 0.766 179 S HN 0.739 nan 8.310 nan 0.000 0.536 180 G N 0.484 109.153 108.800 -0.219 0.000 2.148 180 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 180 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 180 G C -0.132 174.540 174.900 -0.380 0.000 0.981 180 G CA 0.463 45.378 45.100 -0.308 0.000 0.670 180 G HN 0.560 nan 8.290 nan 0.000 0.528 181 L N -0.733 120.310 121.223 -0.301 0.000 2.331 181 L HA 0.723 5.063 4.340 0.000 0.000 0.275 181 L C 0.238 176.900 176.870 -0.347 0.000 1.022 181 L CA -1.577 53.108 54.840 -0.259 0.000 0.812 181 L CB 1.095 43.070 42.059 -0.140 0.000 1.257 181 L HN 0.026 nan 8.230 nan 0.000 0.435 182 Y N 0.378 120.471 120.300 -0.344 0.000 2.320 182 Y HA 0.554 5.104 4.550 0.000 0.000 0.324 182 Y C 0.491 176.081 175.900 -0.517 0.000 1.190 182 Y CA -0.303 57.496 58.100 -0.502 0.000 1.215 182 Y CB 1.958 39.900 38.460 -0.864 0.000 1.221 182 Y HN 0.612 nan 8.280 nan 0.000 0.486 183 S N 2.689 118.397 115.700 0.013 0.000 2.556 183 S HA 0.868 5.338 4.470 0.000 0.000 0.271 183 S C -1.531 173.217 174.600 0.245 0.000 1.135 183 S CA -0.919 57.400 58.200 0.198 0.000 0.858 183 S CB 1.808 65.091 63.200 0.139 0.000 1.114 183 S HN 0.643 nan 8.310 nan 0.000 0.468 184 L N -1.543 119.847 121.223 0.278 0.000 2.403 184 L HA 1.020 5.360 4.340 0.000 0.000 0.253 184 L C -0.914 176.045 176.870 0.149 0.000 1.045 184 L CA -0.706 54.259 54.840 0.208 0.000 0.845 184 L CB 1.576 43.778 42.059 0.238 0.000 1.447 184 L HN 0.681 nan 8.230 nan 0.000 0.411 185 S N -0.092 115.692 115.700 0.141 0.000 2.538 185 S HA 0.743 5.213 4.470 0.000 0.000 0.288 185 S C -0.850 173.920 174.600 0.283 0.000 1.108 185 S CA -0.660 57.620 58.200 0.133 0.000 0.971 185 S CB 1.608 64.802 63.200 -0.010 0.000 1.041 185 S HN 0.812 nan 8.310 nan 0.000 0.483 186 S N 1.850 117.739 115.700 0.315 0.000 2.454 186 S HA 0.741 5.211 4.470 0.000 0.000 0.306 186 S C -0.723 174.177 174.600 0.499 0.000 1.100 186 S CA -0.613 57.865 58.200 0.464 0.000 1.087 186 S CB 0.563 64.073 63.200 0.517 0.000 1.019 186 S HN 0.946 nan 8.310 nan 0.000 0.480 187 V N 3.177 123.319 119.914 0.381 0.000 2.569 187 V HA 0.763 4.883 4.120 0.000 0.000 0.301 187 V C -0.651 175.424 176.094 -0.032 0.000 1.044 187 V CA -0.772 61.626 62.300 0.164 0.000 0.874 187 V CB 1.201 33.124 31.823 0.167 0.000 1.002 187 V HN 0.602 nan 8.190 nan 0.000 0.424 188 V N 5.452 125.142 119.914 -0.374 0.000 2.370 188 V HA 0.649 4.770 4.120 0.000 0.000 0.279 188 V C 0.604 176.508 176.094 -0.317 0.000 1.029 188 V CA 0.702 62.743 62.300 -0.432 0.000 0.870 188 V CB 1.729 33.085 31.823 -0.778 0.000 0.984 188 V HN 1.304 nan 8.190 nan 0.000 0.451 189 T N 6.448 120.893 114.554 -0.181 0.000 2.817 189 T HA 0.640 4.990 4.350 0.000 0.000 0.293 189 T C -0.618 173.983 174.700 -0.165 0.000 0.964 189 T CA 0.162 62.177 62.100 -0.142 0.000 1.085 189 T CB 0.870 69.703 68.868 -0.058 0.000 0.921 189 T HN 1.458 nan 8.240 nan 0.000 0.502 190 V N 2.188 122.000 119.914 -0.170 0.000 3.087 190 V HA 0.734 4.854 4.120 0.000 0.000 0.306 190 V C -3.070 172.983 176.094 -0.068 0.000 1.187 190 V CA -2.875 59.342 62.300 -0.137 0.000 0.999 190 V CB 1.345 33.028 31.823 -0.234 0.000 1.049 190 V HN 0.644 nan 8.190 nan 0.000 0.431 191 P HA 0.014 nan 4.420 nan 0.000 0.264 191 P C 0.873 178.182 177.300 0.013 0.000 1.156 191 P CA 0.868 63.970 63.100 0.004 0.000 0.756 191 P CB 0.523 32.237 31.700 0.025 0.000 0.764 192 S N 1.720 117.427 115.700 0.010 0.000 2.371 192 S HA -0.117 4.353 4.470 0.000 0.000 0.224 192 S C 1.922 176.542 174.600 0.033 0.000 1.029 192 S CA 1.475 59.685 58.200 0.016 0.000 0.978 192 S CB -0.600 62.605 63.200 0.009 0.000 0.833 192 S HN 0.681 nan 8.310 nan 0.000 0.466 193 S N 2.266 117.984 115.700 0.030 0.000 2.420 193 S HA -0.139 4.331 4.470 0.000 0.000 0.237 193 S C 1.777 176.405 174.600 0.047 0.000 1.023 193 S CA 1.379 59.598 58.200 0.032 0.000 0.991 193 S CB -0.701 62.513 63.200 0.024 0.000 0.792 193 S HN 0.599 nan 8.310 nan 0.000 0.488 194 S N 0.679 116.422 115.700 0.071 0.000 2.603 194 S HA 0.230 4.700 4.470 0.000 0.000 0.220 194 S C 1.422 176.111 174.600 0.148 0.000 0.967 194 S CA -0.139 58.121 58.200 0.101 0.000 0.920 194 S CB -0.440 62.840 63.200 0.134 0.000 0.773 194 S HN 0.276 nan 8.310 nan 0.000 0.529 195 L N 1.877 123.182 121.223 0.137 0.000 2.353 195 L HA 0.220 4.560 4.340 0.000 0.000 0.220 195 L C 2.025 178.954 176.870 0.097 0.000 1.133 195 L CA 1.375 56.305 54.840 0.149 0.000 0.798 195 L CB -0.964 41.152 42.059 0.095 0.000 0.922 195 L HN 0.601 nan 8.230 nan 0.000 0.445 196 G N -3.377 105.459 108.800 0.060 0.000 3.596 196 G HA2 0.124 4.084 3.960 0.000 0.000 0.274 196 G HA3 0.124 4.084 3.960 0.000 0.000 0.274 196 G C 1.086 175.994 174.900 0.013 0.000 1.007 196 G CA 0.700 45.820 45.100 0.033 0.000 0.825 196 G HN 0.369 nan 8.290 nan 0.000 0.508 197 T N -3.725 110.833 114.554 0.006 0.000 2.954 197 T HA 0.294 4.644 4.350 0.000 0.000 0.252 197 T C 0.592 175.257 174.700 -0.060 0.000 0.983 197 T CA 0.034 62.125 62.100 -0.016 0.000 0.941 197 T CB 0.615 69.481 68.868 -0.003 0.000 1.141 197 T HN 0.091 nan 8.240 nan 0.000 0.500 198 Q N 1.703 121.443 119.800 -0.100 0.000 2.306 198 Q HA 0.638 4.978 4.340 0.000 0.000 0.265 198 Q C -1.069 174.690 176.000 -0.402 0.000 1.022 198 Q CA -0.304 55.322 55.803 -0.296 0.000 0.853 198 Q CB 2.162 30.645 28.738 -0.424 0.000 1.327 198 Q HN 0.237 nan 8.270 nan 0.000 0.449 199 T N 2.868 117.151 114.554 -0.451 0.000 2.809 199 T HA 0.546 4.896 4.350 0.000 0.000 0.284 199 T C -1.581 172.945 174.700 -0.289 0.000 0.992 199 T CA -0.260 61.676 62.100 -0.273 0.000 0.957 199 T CB 0.156 68.963 68.868 -0.102 0.000 0.942 199 T HN 0.450 nan 8.240 nan 0.000 0.439 200 Y N 5.237 125.604 120.300 0.112 0.000 2.587 200 Y HA 0.534 5.084 4.550 0.000 0.000 0.328 200 Y C 0.287 176.357 175.900 0.283 0.000 0.980 200 Y CA -0.959 57.257 58.100 0.193 0.000 1.272 200 Y CB 0.564 39.117 38.460 0.155 0.000 1.094 200 Y HN 0.551 nan 8.280 nan 0.000 0.503 201 I N 3.321 124.112 120.570 0.370 0.000 2.437 201 I HA 0.407 4.577 4.170 0.000 0.000 0.298 201 I C -0.296 175.888 176.117 0.112 0.000 0.984 201 I CA -0.790 60.633 61.300 0.204 0.000 1.214 201 I CB 1.046 39.102 38.000 0.093 0.000 1.365 201 I HN 0.630 nan 8.210 nan 0.000 0.469 202 c N 4.535 123.021 118.600 -0.190 0.000 2.456 202 c HA 0.627 5.197 4.570 0.000 0.000 0.325 202 c C -0.846 173.011 174.090 -0.389 0.000 1.217 202 c CA -0.752 55.193 56.329 -0.639 0.000 1.687 202 c CB 0.614 42.224 42.510 -1.500 0.000 2.270 202 c HN 0.832 nan 8.230 nan 0.000 0.499 203 N N 2.837 121.308 118.700 -0.381 0.000 2.518 203 N HA 0.533 5.273 4.740 0.000 0.000 0.254 203 N C -1.133 174.239 175.510 -0.229 0.000 0.979 203 N CA -0.467 52.450 53.050 -0.222 0.000 0.930 203 N CB 1.818 40.225 38.487 -0.133 0.000 1.152 203 N HN 0.600 nan 8.380 nan 0.000 0.505 204 V N 2.110 121.904 119.914 -0.199 0.000 2.370 204 V HA 0.413 4.533 4.120 0.000 0.000 0.283 204 V C -0.318 175.700 176.094 -0.128 0.000 1.023 204 V CA -0.677 61.516 62.300 -0.179 0.000 0.857 204 V CB 1.105 32.811 31.823 -0.195 0.000 0.985 204 V HN 0.671 nan 8.190 nan 0.000 0.443 205 N N 3.111 121.746 118.700 -0.108 0.000 2.354 205 N HA 0.307 5.047 4.740 0.000 0.000 0.287 205 N C -1.061 174.420 175.510 -0.049 0.000 1.016 205 N CA -0.488 52.519 53.050 -0.073 0.000 0.871 205 N CB 1.235 39.681 38.487 -0.068 0.000 1.299 205 N HN 0.814 nan 8.380 nan 0.000 0.482 206 H N 3.223 122.205 119.070 -0.147 0.000 2.860 206 H HA 0.240 4.796 4.556 0.000 0.000 0.312 206 H C -0.106 175.167 175.328 -0.092 0.000 0.995 206 H CA -0.339 55.618 56.048 -0.152 0.000 1.311 206 H CB 1.254 30.892 29.762 -0.206 0.000 1.478 206 H HN 0.532 nan 8.280 nan 0.000 0.508 207 K N 4.069 124.276 120.400 -0.322 0.000 2.062 207 K HA 0.064 4.384 4.320 0.000 0.000 0.205 207 K C -1.109 175.296 176.600 -0.325 0.000 1.051 207 K CA 0.852 56.988 56.287 -0.251 0.000 0.941 207 K CB -0.468 31.927 32.500 -0.176 0.000 0.719 207 K HN 0.442 nan 8.250 nan 0.000 0.440 208 P HA -0.119 nan 4.420 nan 0.000 0.227 208 P C 0.170 177.351 177.300 -0.199 0.000 1.145 208 P CA 1.269 64.163 63.100 -0.343 0.000 0.769 208 P CB 0.135 31.619 31.700 -0.361 0.000 0.769 209 S N -3.324 112.266 115.700 -0.183 0.000 2.666 209 S HA 0.121 4.591 4.470 0.000 0.000 0.239 209 S C 0.549 175.158 174.600 0.015 0.000 1.031 209 S CA -0.302 57.920 58.200 0.036 0.000 1.015 209 S CB -1.136 62.191 63.200 0.213 0.000 0.981 209 S HN 0.090 nan 8.310 nan 0.000 0.547 210 N N 1.501 120.174 118.700 -0.044 0.000 2.688 210 N HA -0.141 4.599 4.740 0.000 0.000 0.258 210 N C -1.167 174.341 175.510 -0.004 0.000 1.016 210 N CA 0.774 53.803 53.050 -0.035 0.000 0.747 210 N CB -1.101 37.367 38.487 -0.032 0.000 0.895 210 N HN 0.548 nan 8.380 nan 0.000 0.543 211 T N 1.446 116.014 114.554 0.023 0.000 2.767 211 T HA 0.254 4.604 4.350 0.000 0.000 0.288 211 T C 0.198 174.888 174.700 -0.018 0.000 0.963 211 T CA -0.365 61.744 62.100 0.015 0.000 1.019 211 T CB 1.867 70.759 68.868 0.040 0.000 0.923 211 T HN 0.179 nan 8.240 nan 0.000 0.468 212 K N 3.377 123.757 120.400 -0.033 0.000 2.626 212 K HA 0.438 4.758 4.320 0.000 0.000 0.223 212 K C -1.250 175.318 176.600 -0.054 0.000 0.992 212 K CA -0.379 55.880 56.287 -0.047 0.000 1.024 212 K CB 0.991 33.467 32.500 -0.040 0.000 1.225 212 K HN 0.415 nan 8.250 nan 0.000 0.498 213 V N 2.821 122.690 119.914 -0.074 0.000 2.481 213 V HA 0.253 4.373 4.120 0.000 0.000 0.286 213 V C -0.210 175.829 176.094 -0.092 0.000 1.042 213 V CA -0.608 61.643 62.300 -0.081 0.000 0.928 213 V CB 1.594 33.354 31.823 -0.105 0.000 0.986 213 V HN 0.574 nan 8.190 nan 0.000 0.462 214 D N 3.678 124.034 120.400 -0.073 0.000 2.256 214 D HA 0.473 5.113 4.640 0.000 0.000 0.240 214 D C -0.390 175.875 176.300 -0.059 0.000 1.062 214 D CA -0.532 53.423 54.000 -0.075 0.000 0.832 214 D CB 2.009 42.780 40.800 -0.048 0.000 1.135 214 D HN 0.316 nan 8.370 nan 0.000 0.484 215 K N 2.112 122.467 120.400 -0.076 0.000 2.502 215 K HA 0.193 4.513 4.320 0.000 0.000 0.254 215 K C -0.604 176.001 176.600 0.007 0.000 0.947 215 K CA -0.748 55.518 56.287 -0.034 0.000 0.834 215 K CB 0.859 33.329 32.500 -0.051 0.000 1.112 215 K HN -0.085 nan 8.250 nan 0.000 0.427 216 K N 2.918 123.346 120.400 0.046 0.000 2.412 216 K HA 0.148 4.468 4.320 0.000 0.000 0.284 216 K C -0.754 175.923 176.600 0.129 0.000 1.046 216 K CA -0.112 56.228 56.287 0.089 0.000 0.999 216 K CB 0.552 33.094 32.500 0.071 0.000 0.941 216 K HN 0.402 nan 8.250 nan 0.000 0.474 217 V N 5.174 125.208 119.914 0.199 0.000 2.357 217 V HA 0.297 4.417 4.120 0.000 0.000 0.284 217 V C -0.091 176.127 176.094 0.206 0.000 1.018 217 V CA -0.652 61.781 62.300 0.223 0.000 0.841 217 V CB 1.160 33.181 31.823 0.330 0.000 0.991 217 V HN 0.735 nan 8.190 nan 0.000 0.437 218 E N 5.917 126.205 120.200 0.147 0.000 2.383 218 E HA 0.593 4.943 4.350 0.000 0.000 0.275 218 E C -2.945 173.710 176.600 0.093 0.000 0.918 218 E CA -2.124 54.350 56.400 0.124 0.000 0.764 218 E CB 2.098 31.856 29.700 0.096 0.000 1.252 218 E HN 0.407 nan 8.360 nan 0.000 0.449 219 P HA -0.066 nan 4.420 nan 0.000 0.271 219 P C -0.859 176.468 177.300 0.045 0.000 1.238 219 P CA -0.014 63.121 63.100 0.058 0.000 0.794 219 P CB 0.635 32.368 31.700 0.055 0.000 0.959 220 K N 0.000 120.420 120.400 0.033 0.000 2.780 220 K HA 0.000 4.320 4.320 0.000 0.000 0.191 220 K CA 0.000 56.302 56.287 0.025 0.000 0.838 220 K CB 0.000 32.512 32.500 0.020 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543