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 3b2u_1_D DATA FIRST_RESID 1 DATA SEQUENCE EIVMTQSPAT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcHQ YGSTPLTFGG DATA SEQUENCE GTKAEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGA 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 0.000 176.601 176.600 0.001 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.705 29.700 0.009 0.000 0.812 2 I N 1.826 122.391 120.570 -0.008 0.000 2.337 2 I HA 0.208 4.378 4.170 0.000 0.000 0.291 2 I C -0.322 175.791 176.117 -0.005 0.000 1.046 2 I CA -0.964 60.330 61.300 -0.011 0.000 1.324 2 I CB 1.071 39.053 38.000 -0.031 0.000 1.409 2 I HN 0.266 nan 8.210 nan 0.000 0.494 3 V N 7.552 127.471 119.914 0.009 0.000 2.498 3 V HA 0.267 4.387 4.120 0.000 0.000 0.279 3 V C 0.423 176.530 176.094 0.021 0.000 1.048 3 V CA -0.438 61.876 62.300 0.023 0.000 0.967 3 V CB 1.206 33.048 31.823 0.031 0.000 0.988 3 V HN 0.563 nan 8.190 nan 0.000 0.473 4 M N 3.906 123.522 119.600 0.027 0.000 2.129 4 M HA 0.385 4.865 4.480 0.000 0.000 0.348 4 M C -0.117 176.220 176.300 0.061 0.000 1.116 4 M CA -0.172 55.142 55.300 0.024 0.000 1.022 4 M CB 0.952 33.547 32.600 -0.009 0.000 1.599 4 M HN 0.550 nan 8.290 nan 0.000 0.449 5 T N 3.851 118.445 114.554 0.067 0.000 2.758 5 T HA 0.469 4.819 4.350 0.000 0.000 0.285 5 T C -0.037 174.727 174.700 0.107 0.000 0.981 5 T CA -0.554 61.597 62.100 0.085 0.000 0.965 5 T CB 1.118 70.031 68.868 0.074 0.000 0.927 5 T HN 0.478 nan 8.240 nan 0.000 0.448 6 Q N 2.051 121.926 119.800 0.125 0.000 2.348 6 Q HA 0.585 4.925 4.340 0.000 0.000 0.265 6 Q C -0.803 175.276 176.000 0.132 0.000 0.998 6 Q CA -0.546 55.351 55.803 0.156 0.000 0.831 6 Q CB 1.559 30.411 28.738 0.189 0.000 1.251 6 Q HN 0.539 nan 8.270 nan 0.000 0.456 7 S N 3.040 118.816 115.700 0.126 0.000 2.536 7 S HA 0.608 5.078 4.470 0.000 0.000 0.287 7 S C -2.342 172.314 174.600 0.093 0.000 1.101 7 S CA -1.102 57.157 58.200 0.097 0.000 0.950 7 S CB 1.526 64.774 63.200 0.079 0.000 1.056 7 S HN 0.468 nan 8.310 nan 0.000 0.481 8 P HA 0.335 nan 4.420 nan 0.000 0.274 8 P C -0.011 177.338 177.300 0.082 0.000 1.256 8 P CA -0.454 62.688 63.100 0.071 0.000 0.795 8 P CB 0.657 32.394 31.700 0.060 0.000 1.038 9 A N 0.332 123.197 122.820 0.076 0.000 2.218 9 A HA 0.192 4.512 4.320 0.000 0.000 0.209 9 A C 0.836 178.469 177.584 0.081 0.000 1.168 9 A CA 0.963 53.047 52.037 0.079 0.000 0.804 9 A CB -0.643 18.400 19.000 0.072 0.000 0.834 9 A HN 0.699 nan 8.150 nan 0.000 0.482 10 T N -2.321 112.282 114.554 0.082 0.000 2.971 10 T HA 0.660 5.010 4.350 0.000 0.000 0.304 10 T C -1.001 173.758 174.700 0.099 0.000 1.038 10 T CA -0.522 61.637 62.100 0.099 0.000 1.007 10 T CB 1.172 70.098 68.868 0.096 0.000 1.055 10 T HN 0.038 nan 8.240 nan 0.000 0.451 11 L N 2.461 123.755 121.223 0.119 0.000 2.333 11 L HA 0.598 4.938 4.340 0.000 0.000 0.280 11 L C -0.075 176.891 176.870 0.160 0.000 1.004 11 L CA -0.798 54.110 54.840 0.112 0.000 0.820 11 L CB 2.207 44.314 42.059 0.081 0.000 1.247 11 L HN 0.777 nan 8.230 nan 0.000 0.416 12 S N 5.324 121.116 115.700 0.154 0.000 2.461 12 S HA 0.693 5.164 4.470 0.000 0.000 0.322 12 S C -0.418 174.287 174.600 0.176 0.000 1.063 12 S CA -0.475 57.844 58.200 0.197 0.000 1.120 12 S CB 0.412 63.734 63.200 0.203 0.000 0.968 12 S HN 0.340 nan 8.310 nan 0.000 0.467 13 L N 2.056 123.413 121.223 0.224 0.000 2.376 13 L HA 0.637 4.977 4.340 0.000 0.000 0.258 13 L C -0.085 176.940 176.870 0.258 0.000 1.013 13 L CA -0.853 54.104 54.840 0.196 0.000 0.822 13 L CB 2.392 44.536 42.059 0.143 0.000 1.388 13 L HN 0.589 nan 8.230 nan 0.000 0.413 14 S N 0.308 116.114 115.700 0.177 0.000 2.549 14 S HA 0.627 5.097 4.470 0.000 0.000 0.297 14 S C -2.729 171.999 174.600 0.213 0.000 1.115 14 S CA -1.644 56.651 58.200 0.158 0.000 1.059 14 S CB 1.319 64.556 63.200 0.063 0.000 1.046 14 S HN 0.338 nan 8.310 nan 0.000 0.506 15 P HA 0.253 nan 4.420 nan 0.000 0.263 15 P C 0.981 178.337 177.300 0.093 0.000 1.195 15 P CA 0.929 64.177 63.100 0.246 0.000 0.762 15 P CB 0.291 32.133 31.700 0.238 0.000 0.799 16 G N 2.256 111.078 108.800 0.036 0.000 2.284 16 G HA2 -0.171 3.789 3.960 0.000 0.000 0.201 16 G HA3 -0.171 3.789 3.960 0.000 0.000 0.201 16 G C 0.085 174.972 174.900 -0.023 0.000 0.998 16 G CA -0.388 44.711 45.100 -0.002 0.000 0.651 16 G HN 0.537 nan 8.290 nan 0.000 0.489 17 E N 0.464 120.656 120.200 -0.013 0.000 2.374 17 E HA 0.521 4.871 4.350 0.000 0.000 0.260 17 E C 0.652 177.207 176.600 -0.075 0.000 1.101 17 E CA -0.665 55.718 56.400 -0.029 0.000 0.907 17 E CB 0.577 30.277 29.700 0.000 0.000 1.014 17 E HN 0.323 nan 8.360 nan 0.000 0.427 18 R N 1.018 121.474 120.500 -0.073 0.000 2.389 18 R HA 0.370 4.710 4.340 0.000 0.000 0.295 18 R C -1.307 174.929 176.300 -0.107 0.000 1.075 18 R CA -0.116 55.923 56.100 -0.101 0.000 1.005 18 R CB 0.618 30.870 30.300 -0.080 0.000 0.987 18 R HN 0.433 nan 8.270 nan 0.000 0.452 19 A N 3.307 126.033 122.820 -0.156 0.000 2.318 19 A HA 0.441 4.761 4.320 0.000 0.000 0.324 19 A C -0.916 176.564 177.584 -0.172 0.000 1.170 19 A CA -0.603 51.335 52.037 -0.165 0.000 0.810 19 A CB 1.634 20.496 19.000 -0.231 0.000 1.198 19 A HN 0.721 nan 8.150 nan 0.000 0.484 20 T N 3.624 118.101 114.554 -0.128 0.000 2.977 20 T HA 0.452 4.802 4.350 0.000 0.000 0.346 20 T C -0.567 174.077 174.700 -0.094 0.000 1.140 20 T CA -0.089 61.942 62.100 -0.114 0.000 1.040 20 T CB -0.040 68.788 68.868 -0.067 0.000 1.046 20 T HN 0.391 nan 8.240 nan 0.000 0.494 21 L N 2.575 123.705 121.223 -0.156 0.000 2.292 21 L HA 0.593 4.933 4.340 0.000 0.000 0.284 21 L C 0.636 177.545 176.870 0.064 0.000 1.065 21 L CA -0.036 54.754 54.840 -0.084 0.000 0.806 21 L CB 1.586 43.518 42.059 -0.213 0.000 1.175 21 L HN 0.528 nan 8.230 nan 0.000 0.431 22 S N 2.384 118.194 115.700 0.183 0.000 2.549 22 S HA 0.721 5.191 4.470 0.000 0.000 0.297 22 S C -0.999 173.824 174.600 0.371 0.000 1.115 22 S CA -0.579 57.778 58.200 0.263 0.000 1.059 22 S CB 1.204 64.498 63.200 0.157 0.000 1.046 22 S HN 0.786 nan 8.310 nan 0.000 0.506 23 c N 6.136 124.965 118.600 0.381 0.000 2.705 23 c HA 0.634 5.205 4.570 0.000 0.000 0.369 23 c C -0.814 173.425 174.090 0.249 0.000 1.069 23 c CA -0.579 55.909 56.329 0.265 0.000 1.260 23 c CB 0.046 42.619 42.510 0.105 0.000 1.764 23 c HN 1.064 nan 8.230 nan 0.000 0.469 24 R N 3.302 123.903 120.500 0.169 0.000 2.720 24 R HA 0.840 5.180 4.340 0.000 0.000 0.272 24 R C -0.285 176.087 176.300 0.120 0.000 0.991 24 R CA -0.324 55.869 56.100 0.155 0.000 1.010 24 R CB 2.044 32.404 30.300 0.101 0.000 1.141 24 R HN 0.877 nan 8.270 nan 0.000 0.494 25 A N 0.364 123.259 122.820 0.126 0.000 2.342 25 A HA 0.270 4.590 4.320 0.000 0.000 0.323 25 A C 0.850 178.466 177.584 0.053 0.000 1.125 25 A CA -0.590 51.492 52.037 0.076 0.000 0.785 25 A CB 1.479 20.533 19.000 0.090 0.000 1.221 25 A HN 0.847 nan 8.150 nan 0.000 0.463 26 S N 1.610 117.330 115.700 0.033 0.000 2.447 26 S HA -0.028 4.442 4.470 0.000 0.000 0.233 26 S C 0.608 175.221 174.600 0.022 0.000 1.006 26 S CA 1.297 59.513 58.200 0.027 0.000 0.957 26 S CB -0.205 63.008 63.200 0.022 0.000 0.773 26 S HN 0.757 nan 8.310 nan 0.000 0.507 27 Q N 0.209 120.021 119.800 0.021 0.000 2.501 27 Q HA 0.521 4.861 4.340 0.000 0.000 0.288 27 Q C -1.076 174.941 176.000 0.028 0.000 1.051 27 Q CA -0.675 55.139 55.803 0.019 0.000 0.788 27 Q CB 1.949 30.694 28.738 0.010 0.000 1.469 27 Q HN 0.218 nan 8.270 nan 0.000 0.416 28 S N -0.252 115.465 115.700 0.028 0.000 2.568 28 S HA 0.175 4.645 4.470 0.000 0.000 0.282 28 S C 0.438 175.067 174.600 0.048 0.000 1.338 28 S CA -0.016 58.210 58.200 0.043 0.000 1.045 28 S CB 0.355 63.574 63.200 0.031 0.000 0.873 28 S HN 0.570 nan 8.310 nan 0.000 0.516 29 V N 1.461 121.420 119.914 0.075 0.000 3.276 29 V HA 0.273 4.393 4.120 0.000 0.000 0.319 29 V C 0.889 177.034 176.094 0.085 0.000 1.476 29 V CA 0.422 62.759 62.300 0.061 0.000 1.097 29 V CB -1.270 30.528 31.823 -0.043 0.000 0.988 29 V HN 1.233 nan 8.190 nan 0.000 0.473 30 S N 2.307 118.043 115.700 0.059 0.000 4.157 30 S HA -0.433 4.037 4.470 0.000 0.000 0.538 30 S C 1.429 175.966 174.600 -0.105 0.000 1.487 30 S CA 2.752 60.930 58.200 -0.038 0.000 3.860 30 S CB -2.316 60.846 63.200 -0.063 0.000 1.644 30 S HN 2.203 nan 8.310 nan 0.000 0.457 31 S N 0.085 115.502 115.700 -0.471 0.000 2.650 31 S HA 0.393 4.863 4.470 0.000 0.000 0.240 31 S C 0.187 174.461 174.600 -0.544 0.000 1.007 31 S CA -0.236 57.732 58.200 -0.386 0.000 0.984 31 S CB -0.254 62.749 63.200 -0.329 0.000 0.910 31 S HN 0.698 nan 8.310 nan 0.000 0.509 32 Y N 2.040 122.165 120.300 -0.291 0.000 2.971 32 Y HA 0.568 5.118 4.550 0.000 0.000 0.384 32 Y C 0.005 175.182 175.900 -1.206 0.000 1.166 32 Y CA -0.764 56.840 58.100 -0.826 0.000 1.973 32 Y CB -0.335 37.650 38.460 -0.792 0.000 2.082 32 Y HN 0.288 nan 8.280 nan 0.000 0.420 33 L N 1.175 122.014 121.223 -0.640 0.000 2.365 33 L HA 0.930 5.270 4.340 0.000 0.000 0.273 33 L C -0.698 176.074 176.870 -0.165 0.000 1.000 33 L CA -0.591 53.887 54.840 -0.603 0.000 0.819 33 L CB 1.500 42.917 42.059 -1.070 0.000 1.284 33 L HN 0.196 nan 8.230 nan 0.000 0.418 34 A N 3.294 126.081 122.820 -0.055 0.000 2.454 34 A HA 0.793 5.114 4.320 0.000 0.000 0.302 34 A C -2.208 175.403 177.584 0.044 0.000 1.079 34 A CA -0.466 51.679 52.037 0.181 0.000 0.731 34 A CB 0.955 20.234 19.000 0.464 0.000 1.299 34 A HN 0.712 nan 8.150 nan 0.000 0.413 35 W N 0.385 121.749 121.300 0.107 0.000 2.600 35 W HA 0.658 5.318 4.660 0.000 0.000 0.325 35 W C -1.190 175.343 176.519 0.023 0.000 1.034 35 W CA 0.045 57.495 57.345 0.174 0.000 1.226 35 W CB 1.532 31.068 29.460 0.126 0.000 1.379 35 W HN 0.619 nan 8.180 nan 0.000 0.466 36 Y N 1.265 121.848 120.300 0.471 0.000 2.528 36 Y HA 0.447 4.997 4.550 0.000 0.000 0.335 36 Y C 0.155 176.192 175.900 0.228 0.000 1.093 36 Y CA -1.332 56.953 58.100 0.310 0.000 1.134 36 Y CB 1.786 40.402 38.460 0.260 0.000 1.253 36 Y HN 0.287 nan 8.280 nan 0.000 0.478 37 Q N 1.935 121.830 119.800 0.157 0.000 2.342 37 Q HA 0.442 4.782 4.340 0.000 0.000 0.267 37 Q C -1.662 174.310 176.000 -0.046 0.000 1.038 37 Q CA -0.955 54.739 55.803 -0.182 0.000 0.832 37 Q CB 2.203 30.754 28.738 -0.312 0.000 1.323 37 Q HN 0.815 nan 8.270 nan 0.000 0.448 38 Q N 3.095 122.831 119.800 -0.105 0.000 2.263 38 Q HA 0.368 4.708 4.340 0.000 0.000 0.266 38 Q C -1.552 174.429 176.000 -0.031 0.000 1.002 38 Q CA -0.560 55.243 55.803 0.000 0.000 0.790 38 Q CB 1.631 30.442 28.738 0.122 0.000 1.272 38 Q HN 0.501 nan 8.270 nan 0.000 0.435 39 K N 3.268 123.662 120.400 -0.010 0.000 2.090 39 K HA 0.509 4.829 4.320 0.000 0.000 0.249 39 K C -2.449 174.164 176.600 0.022 0.000 0.995 39 K CA -1.945 54.348 56.287 0.010 0.000 0.914 39 K CB 0.726 33.236 32.500 0.017 0.000 1.057 39 K HN 0.449 nan 8.250 nan 0.000 0.462 40 P HA 0.015 nan 4.420 nan 0.000 0.271 40 P C 0.438 177.749 177.300 0.018 0.000 1.216 40 P CA 0.421 63.538 63.100 0.028 0.000 0.771 40 P CB 0.481 32.200 31.700 0.033 0.000 0.864 41 G N 1.320 110.128 108.800 0.013 0.000 2.189 41 G HA2 -0.255 3.705 3.960 0.000 0.000 0.267 41 G HA3 -0.255 3.705 3.960 0.000 0.000 0.267 41 G C 0.026 174.926 174.900 0.000 0.000 0.975 41 G CA -0.082 45.021 45.100 0.005 0.000 0.644 41 G HN 0.605 nan 8.290 nan 0.000 0.537 42 Q N -0.305 119.496 119.800 0.003 0.000 2.301 42 Q HA 0.709 5.049 4.340 0.000 0.000 0.267 42 Q C 0.336 176.331 176.000 -0.008 0.000 1.035 42 Q CA -0.277 55.526 55.803 -0.000 0.000 0.856 42 Q CB 1.984 30.726 28.738 0.007 0.000 1.337 42 Q HN 0.635 nan 8.270 nan 0.000 0.450 43 A N 2.345 125.158 122.820 -0.012 0.000 2.386 43 A HA 0.430 4.750 4.320 0.000 0.000 0.248 43 A C -2.208 175.378 177.584 0.003 0.000 1.082 43 A CA -1.008 51.015 52.037 -0.024 0.000 0.789 43 A CB -0.435 18.551 19.000 -0.024 0.000 1.025 43 A HN 0.395 nan 8.150 nan 0.000 0.490 44 P HA 0.225 nan 4.420 nan 0.000 0.266 44 P C -0.420 176.994 177.300 0.190 0.000 1.195 44 P CA 0.169 63.320 63.100 0.085 0.000 0.768 44 P CB 0.375 32.057 31.700 -0.031 0.000 0.838 45 R N 3.054 123.683 120.500 0.216 0.000 2.387 45 R HA 0.464 4.804 4.340 0.000 0.000 0.314 45 R C -0.994 175.357 176.300 0.085 0.000 0.958 45 R CA -0.947 55.235 56.100 0.135 0.000 0.846 45 R CB 0.410 30.726 30.300 0.027 0.000 1.147 45 R HN 0.306 nan 8.270 nan 0.000 0.447 46 L N 5.917 127.120 121.223 -0.033 0.000 2.418 46 L HA 0.191 4.531 4.340 0.000 0.000 0.274 46 L C -0.336 176.410 176.870 -0.206 0.000 1.135 46 L CA 0.513 55.130 54.840 -0.372 0.000 0.870 46 L CB 0.728 42.623 42.059 -0.273 0.000 1.154 46 L HN 0.918 nan 8.230 nan 0.000 0.462 47 L N 5.407 126.506 121.223 -0.206 0.000 2.349 47 L HA 0.322 4.662 4.340 0.000 0.000 0.200 47 L C 0.114 176.974 176.870 -0.016 0.000 1.064 47 L CA 0.127 54.888 54.840 -0.132 0.000 0.821 47 L CB 0.042 41.975 42.059 -0.210 0.000 1.027 47 L HN 0.444 nan 8.230 nan 0.000 0.476 48 I N -0.633 119.971 120.570 0.058 0.000 2.686 48 I HA 0.304 4.474 4.170 0.000 0.000 0.295 48 I C -1.260 174.981 176.117 0.208 0.000 1.114 48 I CA -0.632 60.745 61.300 0.128 0.000 1.038 48 I CB 2.188 40.311 38.000 0.205 0.000 1.238 48 I HN 0.008 nan 8.210 nan 0.000 0.420 49 Y N 0.547 120.908 120.300 0.101 0.000 2.605 49 Y HA 0.536 5.086 4.550 0.000 0.000 0.343 49 Y C -0.121 175.878 175.900 0.166 0.000 1.036 49 Y CA -1.393 56.793 58.100 0.143 0.000 1.065 49 Y CB 0.745 39.256 38.460 0.085 0.000 1.288 49 Y HN 0.660 nan 8.280 nan 0.000 0.481 50 D N 1.458 122.062 120.400 0.340 0.000 2.692 50 D HA -0.121 4.519 4.640 0.000 0.000 0.233 50 D C 1.025 177.337 176.300 0.020 0.000 1.172 50 D CA 2.025 56.113 54.000 0.146 0.000 0.636 50 D CB -0.987 39.890 40.800 0.128 0.000 1.028 50 D HN 1.353 nan 8.370 nan 0.000 0.419 51 A N -1.323 121.536 122.820 0.064 0.000 2.617 51 A HA -0.398 3.922 4.320 0.000 0.000 0.236 51 A C 1.877 179.559 177.584 0.162 0.000 0.514 51 A CA 2.686 54.816 52.037 0.156 0.000 1.126 51 A CB -1.851 17.302 19.000 0.255 0.000 1.393 51 A HN 1.123 nan 8.150 nan 0.000 0.693 52 S N -1.528 114.193 115.700 0.035 0.000 2.728 52 S HA 0.273 4.743 4.470 0.000 0.000 0.257 52 S C 0.038 174.579 174.600 -0.098 0.000 1.060 52 S CA 0.191 58.391 58.200 -0.000 0.000 1.126 52 S CB 0.020 63.223 63.200 0.005 0.000 1.099 52 S HN 0.601 nan 8.310 nan 0.000 0.617 53 N N 3.066 121.613 118.700 -0.256 0.000 2.408 53 N HA 0.260 5.000 4.740 0.000 0.000 0.257 53 N C -0.438 174.828 175.510 -0.407 0.000 1.064 53 N CA -0.033 52.735 53.050 -0.470 0.000 0.952 53 N CB 1.249 39.131 38.487 -1.007 0.000 1.093 53 N HN 0.400 nan 8.380 nan 0.000 0.490 54 R N 1.342 121.748 120.500 -0.157 0.000 2.441 54 R HA 0.461 4.801 4.340 0.000 0.000 0.284 54 R C -0.108 176.248 176.300 0.094 0.000 1.070 54 R CA -0.466 55.626 56.100 -0.013 0.000 1.047 54 R CB 0.630 30.942 30.300 0.019 0.000 1.016 54 R HN 0.571 nan 8.270 nan 0.000 0.477 55 A N 2.457 125.368 122.820 0.152 0.000 2.272 55 A HA 0.299 4.619 4.320 0.000 0.000 0.275 55 A C -0.308 177.339 177.584 0.105 0.000 1.096 55 A CA -0.468 51.684 52.037 0.192 0.000 0.822 55 A CB 0.568 19.649 19.000 0.136 0.000 1.088 55 A HN 0.780 nan 8.150 nan 0.000 0.495 56 T N 0.534 115.139 114.554 0.085 0.000 2.928 56 T HA 0.419 4.769 4.350 0.000 0.000 0.305 56 T C 1.446 176.170 174.700 0.040 0.000 1.035 56 T CA 1.448 63.581 62.100 0.055 0.000 1.145 56 T CB 0.540 69.432 68.868 0.040 0.000 0.963 56 T HN 2.027 nan 8.240 nan 0.000 0.545 57 G N 2.206 111.030 108.800 0.039 0.000 2.199 57 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 57 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 57 G C 0.035 174.960 174.900 0.042 0.000 0.982 57 G CA -0.342 44.779 45.100 0.035 0.000 0.632 57 G HN 0.642 nan 8.290 nan 0.000 0.529 58 I N 2.791 123.390 120.570 0.048 0.000 2.331 58 I HA 0.488 4.658 4.170 0.000 0.000 0.292 58 I C -1.755 174.436 176.117 0.124 0.000 0.998 58 I CA -2.494 58.846 61.300 0.066 0.000 1.267 58 I CB 1.400 39.409 38.000 0.015 0.000 1.386 58 I HN -0.113 nan 8.210 nan 0.000 0.476 59 P HA 0.205 nan 4.420 nan 0.000 0.275 59 P C 0.397 177.781 177.300 0.140 0.000 1.228 59 P CA -0.468 62.723 63.100 0.152 0.000 0.786 59 P CB 0.901 32.690 31.700 0.148 0.000 0.927 60 A N 2.909 125.766 122.820 0.062 0.000 2.093 60 A HA -0.283 4.037 4.320 0.000 0.000 0.222 60 A C 2.222 179.794 177.584 -0.019 0.000 1.162 60 A CA 1.828 53.880 52.037 0.025 0.000 0.655 60 A CB -1.060 17.942 19.000 0.003 0.000 0.805 60 A HN 0.611 nan 8.150 nan 0.000 0.461 61 R N -1.642 118.817 120.500 -0.068 0.000 2.140 61 R HA -0.163 4.177 4.340 0.000 0.000 0.250 61 R C -0.456 175.636 176.300 -0.346 0.000 1.150 61 R CA 1.327 57.281 56.100 -0.243 0.000 0.966 61 R CB -0.265 29.823 30.300 -0.355 0.000 0.869 61 R HN 0.407 nan 8.270 nan 0.000 0.445 62 F N -0.353 119.556 119.950 -0.068 0.000 2.408 62 F HA 0.370 4.897 4.527 0.000 0.000 0.344 62 F C 0.135 175.879 175.800 -0.093 0.000 1.112 62 F CA -0.150 57.794 58.000 -0.094 0.000 1.096 62 F CB 1.927 40.891 39.000 -0.060 0.000 1.129 62 F HN -0.105 nan 8.300 nan 0.000 0.486 63 S N 1.938 117.671 115.700 0.055 0.000 2.535 63 S HA 0.830 5.300 4.470 0.000 0.000 0.272 63 S C -0.895 173.666 174.600 -0.067 0.000 1.149 63 S CA -0.393 57.801 58.200 -0.009 0.000 0.888 63 S CB 1.437 64.617 63.200 -0.033 0.000 1.110 63 S HN 1.030 nan 8.310 nan 0.000 0.463 64 G N 1.332 110.111 108.800 -0.034 0.000 2.619 64 G HA2 0.797 4.757 3.960 0.000 0.000 0.296 64 G HA3 0.797 4.757 3.960 0.000 0.000 0.296 64 G C -0.781 174.164 174.900 0.075 0.000 1.334 64 G CA -0.143 44.950 45.100 -0.012 0.000 0.934 64 G HN 1.620 nan 8.290 nan 0.000 0.476 65 S N -1.187 114.598 115.700 0.142 0.000 2.727 65 S HA 0.957 5.427 4.470 0.000 0.000 0.278 65 S C 0.009 174.724 174.600 0.191 0.000 1.186 65 S CA 0.160 58.441 58.200 0.136 0.000 0.836 65 S CB 1.444 64.670 63.200 0.044 0.000 1.186 65 S HN 2.732 nan 8.310 nan 0.000 0.499 66 G N -0.207 108.617 108.800 0.040 0.000 2.479 66 G HA2 0.459 4.419 3.960 0.000 0.000 0.686 66 G HA3 0.459 4.419 3.960 0.000 0.000 0.686 66 G C -0.527 174.165 174.900 -0.345 0.000 1.295 66 G CA 0.216 45.183 45.100 -0.222 0.000 0.922 66 G HN 2.461 nan 8.290 nan 0.000 0.582 67 S N -1.219 114.023 115.700 -0.764 0.000 2.578 67 S HA 0.924 5.394 4.470 0.000 0.000 0.272 67 S C 1.129 175.437 174.600 -0.486 0.000 1.145 67 S CA 0.729 58.662 58.200 -0.445 0.000 0.835 67 S CB 1.257 64.350 63.200 -0.179 0.000 1.104 67 S HN 3.151 nan 8.310 nan 0.000 0.458 68 G N 1.725 110.440 108.800 -0.142 0.000 3.274 68 G HA2 -0.351 3.609 3.960 0.000 0.000 0.313 68 G HA3 -0.351 3.609 3.960 0.000 0.000 0.313 68 G C 0.919 175.822 174.900 0.006 0.000 1.295 68 G CA 1.586 46.647 45.100 -0.065 0.000 1.004 68 G HN 2.319 nan 8.290 nan 0.000 0.614 69 T N -2.251 112.248 114.554 -0.092 0.000 3.004 69 T HA 0.475 4.825 4.350 0.000 0.000 0.266 69 T C -0.149 174.547 174.700 -0.008 0.000 0.986 69 T CA 1.066 63.179 62.100 0.023 0.000 0.902 69 T CB 0.762 69.640 68.868 0.017 0.000 1.118 69 T HN 0.455 nan 8.240 nan 0.000 0.522 70 D N 0.778 121.007 120.400 -0.284 0.000 2.505 70 D HA 0.676 5.317 4.640 0.000 0.000 0.249 70 D C -1.194 174.769 176.300 -0.562 0.000 1.082 70 D CA -0.358 53.511 54.000 -0.219 0.000 0.839 70 D CB 1.476 42.184 40.800 -0.154 0.000 1.317 70 D HN 0.209 nan 8.370 nan 0.000 0.497 71 F N -0.131 119.880 119.950 0.103 0.000 2.629 71 F HA 0.611 5.138 4.527 0.000 0.000 0.316 71 F C 0.228 176.190 175.800 0.270 0.000 1.081 71 F CA -0.627 57.485 58.000 0.186 0.000 0.954 71 F CB 2.383 41.518 39.000 0.225 0.000 1.337 71 F HN -0.060 nan 8.300 nan 0.000 0.474 72 T N 2.280 117.110 114.554 0.461 0.000 2.912 72 T HA 0.556 4.906 4.350 0.000 0.000 0.299 72 T C -1.864 172.842 174.700 0.010 0.000 1.052 72 T CA -0.468 61.767 62.100 0.225 0.000 0.996 72 T CB 1.982 70.895 68.868 0.075 0.000 1.070 72 T HN 0.458 nan 8.240 nan 0.000 0.465 73 L N 2.936 123.921 121.223 -0.397 0.000 2.298 73 L HA 0.617 4.957 4.340 0.000 0.000 0.284 73 L C -0.369 176.259 176.870 -0.403 0.000 1.013 73 L CA 0.081 54.502 54.840 -0.699 0.000 0.824 73 L CB 1.287 42.428 42.059 -1.531 0.000 1.221 73 L HN 0.645 nan 8.230 nan 0.000 0.418 74 T N 6.530 120.922 114.554 -0.270 0.000 2.767 74 T HA 0.560 4.910 4.350 0.000 0.000 0.284 74 T C 0.014 174.566 174.700 -0.246 0.000 0.973 74 T CA -0.020 61.949 62.100 -0.217 0.000 0.996 74 T CB 0.543 69.323 68.868 -0.147 0.000 0.927 74 T HN 0.402 nan 8.240 nan 0.000 0.456 75 I N 3.084 123.472 120.570 -0.304 0.000 2.328 75 I HA 0.173 4.344 4.170 0.000 0.000 0.287 75 I C 1.603 177.533 176.117 -0.311 0.000 1.012 75 I CA -0.501 60.550 61.300 -0.416 0.000 1.195 75 I CB 1.601 39.285 38.000 -0.526 0.000 1.350 75 I HN 0.736 nan 8.210 nan 0.000 0.464 76 S N 3.533 119.067 115.700 -0.277 0.000 2.383 76 S HA -0.061 4.409 4.470 0.000 0.000 0.227 76 S C 0.839 175.340 174.600 -0.166 0.000 1.026 76 S CA 0.644 58.733 58.200 -0.186 0.000 0.981 76 S CB -0.141 62.971 63.200 -0.146 0.000 0.818 76 S HN 0.703 nan 8.310 nan 0.000 0.472 77 S N -0.056 115.526 115.700 -0.196 0.000 2.549 77 S HA 0.671 5.141 4.470 0.000 0.000 0.280 77 S C -1.069 173.408 174.600 -0.205 0.000 1.109 77 S CA -1.043 57.063 58.200 -0.157 0.000 0.905 77 S CB 1.349 64.482 63.200 -0.112 0.000 1.081 77 S HN 0.309 nan 8.310 nan 0.000 0.477 78 L N 3.004 124.127 121.223 -0.166 0.000 2.255 78 L HA 0.455 4.795 4.340 0.000 0.000 0.289 78 L C 0.214 177.018 176.870 -0.109 0.000 1.046 78 L CA -0.451 54.260 54.840 -0.215 0.000 0.816 78 L CB 0.874 42.774 42.059 -0.265 0.000 1.197 78 L HN 0.709 nan 8.230 nan 0.000 0.427 79 E N 4.564 124.694 120.200 -0.117 0.000 2.349 79 E HA 0.158 4.508 4.350 0.000 0.000 0.265 79 E C -1.668 174.988 176.600 0.094 0.000 1.064 79 E CA -1.834 54.563 56.400 -0.005 0.000 0.886 79 E CB 0.875 30.570 29.700 -0.008 0.000 1.036 79 E HN 0.312 nan 8.360 nan 0.000 0.413 80 P HA -0.133 nan 4.420 nan 0.000 0.219 80 P C 0.297 177.786 177.300 0.315 0.000 1.146 80 P CA 1.269 64.555 63.100 0.309 0.000 0.808 80 P CB 0.275 32.068 31.700 0.155 0.000 0.779 81 E N -1.000 119.311 120.200 0.186 0.000 2.502 81 E HA -0.049 4.301 4.350 0.000 0.000 0.194 81 E C 0.793 177.497 176.600 0.172 0.000 1.062 81 E CA 0.423 56.921 56.400 0.163 0.000 0.867 81 E CB -0.443 29.328 29.700 0.118 0.000 0.888 81 E HN 0.279 nan 8.360 nan 0.000 0.510 82 D N -0.011 120.464 120.400 0.124 0.000 2.339 82 D HA 0.005 4.646 4.640 0.000 0.000 0.217 82 D C -0.472 175.850 176.300 0.037 0.000 1.050 82 D CA 0.156 54.219 54.000 0.105 0.000 0.856 82 D CB 0.021 40.798 40.800 -0.039 0.000 0.922 82 D HN 0.144 nan 8.370 nan 0.000 0.518 83 F N 1.486 121.533 119.950 0.161 0.000 2.464 83 F HA 0.441 4.968 4.527 0.000 0.000 0.353 83 F C 0.860 176.732 175.800 0.120 0.000 1.191 83 F CA -0.332 57.756 58.000 0.147 0.000 1.147 83 F CB 0.399 39.450 39.000 0.085 0.000 1.294 83 F HN -0.177 nan 8.300 nan 0.000 0.583 84 A N 1.666 124.637 122.820 0.252 0.000 2.515 84 A HA 0.790 5.110 4.320 0.000 0.000 0.299 84 A C -1.359 176.238 177.584 0.022 0.000 1.179 84 A CA -0.781 51.298 52.037 0.070 0.000 0.656 84 A CB 0.727 19.670 19.000 -0.094 0.000 1.306 84 A HN 0.117 nan 8.150 nan 0.000 0.459 85 V N 0.544 120.392 119.914 -0.111 0.000 2.546 85 V HA 0.399 4.519 4.120 0.000 0.000 0.284 85 V C -1.076 174.803 176.094 -0.357 0.000 1.050 85 V CA 0.229 62.439 62.300 -0.151 0.000 0.981 85 V CB 0.491 32.209 31.823 -0.174 0.000 0.990 85 V HN 0.635 nan 8.190 nan 0.000 0.474 86 Y N 3.570 123.789 120.300 -0.136 0.000 2.364 86 Y HA 0.609 5.159 4.550 0.000 0.000 0.340 86 Y C -0.518 175.361 175.900 -0.035 0.000 0.975 86 Y CA -0.545 57.570 58.100 0.025 0.000 1.089 86 Y CB 1.720 40.269 38.460 0.147 0.000 1.192 86 Y HN 0.523 nan 8.280 nan 0.000 0.454 87 Y N 2.025 122.619 120.300 0.490 0.000 2.409 87 Y HA 0.494 5.044 4.550 0.000 0.000 0.343 87 Y C 0.295 176.402 175.900 0.343 0.000 0.973 87 Y CA -1.238 57.095 58.100 0.388 0.000 1.064 87 Y CB 1.304 39.945 38.460 0.302 0.000 1.207 87 Y HN 0.772 nan 8.280 nan 0.000 0.452 88 c N 1.120 119.803 118.600 0.137 0.000 2.347 88 c HA 0.790 5.361 4.570 0.000 0.000 0.366 88 c C -0.448 173.634 174.090 -0.013 0.000 1.241 88 c CA -0.467 55.621 56.329 -0.401 0.000 2.360 88 c CB 0.634 42.509 42.510 -1.058 0.000 2.290 88 c HN 0.993 nan 8.230 nan 0.000 0.587 89 H N 0.811 119.701 119.070 -0.301 0.000 3.128 89 H HA 0.472 5.028 4.556 0.000 0.000 0.336 89 H C -1.030 174.103 175.328 -0.325 0.000 1.026 89 H CA 0.012 55.846 56.048 -0.355 0.000 1.376 89 H CB 0.905 30.479 29.762 -0.313 0.000 1.882 89 H HN 0.920 nan 8.280 nan 0.000 0.479 90 Q N 3.860 123.234 119.800 -0.709 0.000 2.256 90 Q HA 0.277 4.617 4.340 0.000 0.000 0.254 90 Q C -0.995 174.536 176.000 -0.782 0.000 0.916 90 Q CA -0.459 54.929 55.803 -0.691 0.000 0.932 90 Q CB 0.728 29.220 28.738 -0.409 0.000 1.207 90 Q HN 0.737 nan 8.270 nan 0.000 0.426 91 Y N 0.795 120.764 120.300 -0.552 0.000 2.696 91 Y HA 0.593 5.143 4.550 0.000 0.000 0.260 91 Y C 1.160 176.939 175.900 -0.202 0.000 1.165 91 Y CA -0.613 57.278 58.100 -0.349 0.000 1.189 91 Y CB 0.267 38.588 38.460 -0.231 0.000 1.180 91 Y HN 0.662 nan 8.280 nan 0.000 0.538 92 G N 0.426 109.070 108.800 -0.260 0.000 2.430 92 G HA2 0.137 4.097 3.960 0.000 0.000 0.216 92 G HA3 0.137 4.097 3.960 0.000 0.000 0.216 92 G C 0.233 175.036 174.900 -0.161 0.000 1.146 92 G CA 0.458 45.427 45.100 -0.218 0.000 0.793 92 G HN 0.295 nan 8.290 nan 0.000 0.537 93 S N -1.445 114.189 115.700 -0.110 0.000 2.549 93 S HA 0.532 5.002 4.470 0.000 0.000 0.280 93 S C -0.717 173.850 174.600 -0.054 0.000 1.109 93 S CA -0.513 57.643 58.200 -0.073 0.000 0.905 93 S CB 2.060 65.230 63.200 -0.051 0.000 1.081 93 S HN 0.084 nan 8.310 nan 0.000 0.477 94 T N 3.697 118.229 114.554 -0.037 0.000 2.856 94 T HA 0.516 4.866 4.350 0.000 0.000 0.292 94 T C -2.333 172.358 174.700 -0.015 0.000 0.980 94 T CA -1.371 60.716 62.100 -0.021 0.000 1.091 94 T CB -0.039 68.820 68.868 -0.014 0.000 0.936 94 T HN 0.396 nan 8.240 nan 0.000 0.503 95 P HA 0.342 nan 4.420 nan 0.000 0.279 95 P C -0.616 176.683 177.300 -0.002 0.000 1.239 95 P CA -0.575 62.527 63.100 0.003 0.000 0.789 95 P CB 0.547 32.254 31.700 0.013 0.000 0.933 96 L N 2.184 123.415 121.223 0.014 0.000 2.416 96 L HA 0.312 4.652 4.340 0.000 0.000 0.272 96 L C 1.148 178.022 176.870 0.006 0.000 1.161 96 L CA 0.006 54.848 54.840 0.004 0.000 0.845 96 L CB 0.230 42.346 42.059 0.096 0.000 1.119 96 L HN 0.565 nan 8.230 nan 0.000 0.464 97 T N -1.189 113.317 114.554 -0.080 0.000 2.916 97 T HA 0.722 5.072 4.350 0.000 0.000 0.292 97 T C -0.672 173.931 174.700 -0.160 0.000 1.064 97 T CA -0.725 61.358 62.100 -0.027 0.000 1.011 97 T CB 1.774 70.643 68.868 0.001 0.000 1.152 97 T HN 0.159 nan 8.240 nan 0.000 0.510 98 F N -0.288 119.704 119.950 0.070 0.000 2.561 98 F HA 0.701 5.228 4.527 0.000 0.000 0.321 98 F C 1.101 176.937 175.800 0.060 0.000 1.065 98 F CA -0.721 57.313 58.000 0.057 0.000 0.934 98 F CB 1.809 40.760 39.000 -0.081 0.000 1.215 98 F HN 1.019 nan 8.300 nan 0.000 0.471 99 G N 0.001 108.964 108.800 0.272 0.000 2.634 99 G HA2 0.386 4.346 3.960 0.000 0.000 0.255 99 G HA3 0.386 4.346 3.960 0.000 0.000 0.255 99 G C 0.911 176.020 174.900 0.347 0.000 1.205 99 G CA -0.205 45.035 45.100 0.233 0.000 0.884 99 G HN 0.941 nan 8.290 nan 0.000 0.549 100 G N -1.327 107.629 108.800 0.259 0.000 2.650 100 G HA2 0.475 4.435 3.960 0.000 0.000 0.214 100 G HA3 0.475 4.435 3.960 0.000 0.000 0.214 100 G C 0.955 176.009 174.900 0.256 0.000 1.136 100 G CA 0.900 46.157 45.100 0.261 0.000 0.789 100 G HN 1.972 nan 8.290 nan 0.000 0.536 101 G N -1.495 107.407 108.800 0.169 0.000 2.785 101 G HA2 0.107 4.068 3.960 0.000 0.000 0.686 101 G HA3 0.107 4.068 3.960 0.000 0.000 0.686 101 G C -0.545 174.350 174.900 -0.009 0.000 1.155 101 G CA -0.388 44.632 45.100 -0.133 0.000 0.760 101 G HN 0.522 nan 8.290 nan 0.000 0.624 102 T N 2.557 117.133 114.554 0.038 0.000 2.770 102 T HA 0.523 4.873 4.350 0.000 0.000 0.283 102 T C 0.365 175.140 174.700 0.124 0.000 0.988 102 T CA -0.524 61.638 62.100 0.104 0.000 0.957 102 T CB 1.550 70.509 68.868 0.151 0.000 0.930 102 T HN 0.688 nan 8.240 nan 0.000 0.443 103 K N 2.589 123.057 120.400 0.114 0.000 2.248 103 K HA 0.590 4.910 4.320 0.000 0.000 0.281 103 K C -0.236 176.485 176.600 0.202 0.000 1.054 103 K CA -0.645 55.731 56.287 0.148 0.000 0.903 103 K CB 0.603 33.178 32.500 0.124 0.000 1.077 103 K HN 0.674 nan 8.250 nan 0.000 0.474 104 A N 4.986 127.968 122.820 0.269 0.000 2.437 104 A HA 0.105 4.425 4.320 0.000 0.000 0.303 104 A C -0.192 177.653 177.584 0.436 0.000 1.324 104 A CA -0.345 51.867 52.037 0.291 0.000 0.983 104 A CB 0.108 19.232 19.000 0.205 0.000 1.142 104 A HN 0.856 nan 8.150 nan 0.000 0.541 105 E N 2.828 123.251 120.200 0.371 0.000 2.248 105 E HA 0.464 4.814 4.350 0.000 0.000 0.272 105 E C -0.918 175.839 176.600 0.260 0.000 1.008 105 E CA -0.591 55.997 56.400 0.313 0.000 0.856 105 E CB 0.879 30.748 29.700 0.283 0.000 1.120 105 E HN 0.616 nan 8.360 nan 0.000 0.397 106 I N 3.383 123.911 120.570 -0.070 0.000 2.352 106 I HA 0.144 4.314 4.170 0.000 0.000 0.290 106 I C 0.450 176.476 176.117 -0.152 0.000 1.036 106 I CA -0.244 60.840 61.300 -0.360 0.000 1.336 106 I CB 0.707 38.276 38.000 -0.720 0.000 1.407 106 I HN 0.284 nan 8.210 nan 0.000 0.497 107 K N 7.954 128.326 120.400 -0.046 0.000 2.258 107 K HA 0.453 4.773 4.320 0.000 0.000 0.284 107 K C -0.281 176.207 176.600 -0.187 0.000 1.051 107 K CA -0.491 55.800 56.287 0.006 0.000 0.923 107 K CB 0.761 33.342 32.500 0.135 0.000 1.046 107 K HN 0.725 nan 8.250 nan 0.000 0.474 108 R N 0.829 121.084 120.500 -0.408 0.000 2.950 108 R HA 0.434 4.774 4.340 0.000 0.000 0.253 108 R C -0.734 175.528 176.300 -0.064 0.000 1.168 108 R CA -0.954 54.962 56.100 -0.308 0.000 1.014 108 R CB 0.199 30.223 30.300 -0.460 0.000 1.228 108 R HN 0.587 nan 8.270 nan 0.000 0.487 109 T N -1.025 113.521 114.554 -0.012 0.000 2.900 109 T HA 0.221 4.571 4.350 0.000 0.000 0.307 109 T C 0.671 175.492 174.700 0.201 0.000 1.065 109 T CA -0.830 61.325 62.100 0.090 0.000 1.105 109 T CB 0.697 69.594 68.868 0.049 0.000 0.979 109 T HN 0.306 nan 8.240 nan 0.000 0.544 110 V N 1.592 121.639 119.914 0.222 0.000 2.763 110 V HA 0.466 4.586 4.120 0.000 0.000 0.306 110 V C 0.714 176.943 176.094 0.226 0.000 1.059 110 V CA 0.091 62.551 62.300 0.266 0.000 1.138 110 V CB -0.041 31.889 31.823 0.177 0.000 0.940 110 V HN 1.292 nan 8.190 nan 0.000 0.489 111 A N 3.961 126.950 122.820 0.282 0.000 2.429 111 A HA 0.806 5.126 4.320 0.000 0.000 0.289 111 A C -0.193 177.515 177.584 0.206 0.000 1.043 111 A CA -0.140 52.020 52.037 0.206 0.000 0.722 111 A CB 1.264 20.365 19.000 0.167 0.000 1.243 111 A HN 1.389 nan 8.150 nan 0.000 0.415 112 A N 4.007 126.907 122.820 0.133 0.000 2.388 112 A HA 0.736 5.056 4.320 0.000 0.000 0.257 112 A C -2.209 175.390 177.584 0.024 0.000 1.095 112 A CA -1.235 50.836 52.037 0.057 0.000 0.791 112 A CB -0.329 18.700 19.000 0.048 0.000 1.029 112 A HN 0.592 nan 8.150 nan 0.000 0.489 113 P HA 0.204 nan 4.420 nan 0.000 0.275 113 P C -0.615 176.676 177.300 -0.016 0.000 1.228 113 P CA -0.162 62.936 63.100 -0.004 0.000 0.786 113 P CB 0.845 32.402 31.700 -0.238 0.000 0.927 114 S N 0.859 116.599 115.700 0.067 0.000 2.452 114 S HA 0.330 4.800 4.470 0.000 0.000 0.284 114 S C 0.234 174.768 174.600 -0.110 0.000 1.171 114 S CA -0.664 57.513 58.200 -0.038 0.000 1.064 114 S CB 0.460 63.744 63.200 0.141 0.000 0.967 114 S HN 0.197 nan 8.310 nan 0.000 0.484 115 V N 4.203 123.884 119.914 -0.389 0.000 2.481 115 V HA 0.610 4.730 4.120 0.000 0.000 0.286 115 V C -0.664 175.007 176.094 -0.705 0.000 1.042 115 V CA -0.506 61.596 62.300 -0.330 0.000 0.928 115 V CB 0.226 31.896 31.823 -0.256 0.000 0.986 115 V HN 0.749 nan 8.190 nan 0.000 0.462 116 F N 3.513 123.403 119.950 -0.100 0.000 2.599 116 F HA 0.690 5.217 4.527 0.000 0.000 0.311 116 F C -0.330 175.265 175.800 -0.343 0.000 1.076 116 F CA -0.752 57.113 58.000 -0.225 0.000 0.937 116 F CB 1.980 40.832 39.000 -0.247 0.000 1.282 116 F HN 0.309 nan 8.300 nan 0.000 0.460 117 I N 2.162 122.552 120.570 -0.300 0.000 2.533 117 I HA 0.538 4.708 4.170 0.000 0.000 0.290 117 I C -1.864 173.996 176.117 -0.428 0.000 1.056 117 I CA -0.725 60.449 61.300 -0.211 0.000 1.057 117 I CB 1.643 39.697 38.000 0.089 0.000 1.240 117 I HN 0.474 nan 8.210 nan 0.000 0.423 118 F N 7.933 128.009 119.950 0.209 0.000 2.477 118 F HA 0.545 5.072 4.527 0.000 0.000 0.335 118 F C -2.135 173.640 175.800 -0.040 0.000 1.130 118 F CA -2.181 55.852 58.000 0.054 0.000 0.948 118 F CB 1.213 40.239 39.000 0.043 0.000 1.154 118 F HN 0.245 nan 8.300 nan 0.000 0.439 119 P HA 0.180 nan 4.420 nan 0.000 0.274 119 P C -2.606 174.584 177.300 -0.185 0.000 1.256 119 P CA -1.430 61.365 63.100 -0.509 0.000 0.795 119 P CB -0.031 31.064 31.700 -1.009 0.000 1.038 120 P HA 0.038 nan 4.420 nan 0.000 0.275 120 P C 0.161 177.367 177.300 -0.156 0.000 1.228 120 P CA 0.042 63.017 63.100 -0.207 0.000 0.786 120 P CB 0.305 31.774 31.700 -0.386 0.000 0.927 121 S N 1.180 116.811 115.700 -0.115 0.000 2.584 121 S HA 0.034 4.504 4.470 0.000 0.000 0.270 121 S C 0.896 175.453 174.600 -0.071 0.000 1.346 121 S CA -0.151 58.001 58.200 -0.081 0.000 1.018 121 S CB 0.184 63.343 63.200 -0.069 0.000 0.899 121 S HN 0.376 nan 8.310 nan 0.000 0.542 122 D N 0.605 120.979 120.400 -0.044 0.000 2.264 122 D HA -0.075 4.565 4.640 0.000 0.000 0.208 122 D C 1.689 177.972 176.300 -0.028 0.000 0.966 122 D CA 1.070 55.055 54.000 -0.025 0.000 0.864 122 D CB -0.134 40.660 40.800 -0.010 0.000 0.933 122 D HN 0.876 nan 8.370 nan 0.000 0.499 123 E N 0.853 121.032 120.200 -0.035 0.000 2.047 123 E HA -0.206 4.144 4.350 0.000 0.000 0.191 123 E C 2.017 178.592 176.600 -0.041 0.000 0.987 123 E CA 0.805 57.185 56.400 -0.034 0.000 0.799 123 E CB 0.075 29.754 29.700 -0.035 0.000 0.752 123 E HN 0.175 nan 8.360 nan 0.000 0.449 124 Q N 0.317 120.083 119.800 -0.057 0.000 2.096 124 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 124 Q C 2.405 178.367 176.000 -0.064 0.000 0.982 124 Q CA 1.504 57.266 55.803 -0.067 0.000 0.850 124 Q CB -0.099 28.584 28.738 -0.093 0.000 0.901 124 Q HN 0.387 nan 8.270 nan 0.000 0.422 125 L N 0.558 121.741 121.223 -0.067 0.000 2.127 125 L HA -0.227 4.113 4.340 0.000 0.000 0.211 125 L C 2.880 179.740 176.870 -0.017 0.000 1.089 125 L CA 1.719 56.531 54.840 -0.046 0.000 0.757 125 L CB -0.811 41.236 42.059 -0.021 0.000 0.899 125 L HN 0.235 nan 8.230 nan 0.000 0.434 126 K N 0.071 120.462 120.400 -0.016 0.000 2.360 126 K HA -0.128 4.192 4.320 0.000 0.000 0.201 126 K C 1.819 178.413 176.600 -0.011 0.000 1.046 126 K CA 1.624 57.905 56.287 -0.009 0.000 0.945 126 K CB -0.890 31.604 32.500 -0.010 0.000 0.750 126 K HN 0.603 nan 8.250 nan 0.000 0.464 127 S N -2.215 113.474 115.700 -0.019 0.000 2.575 127 S HA 0.442 4.912 4.470 0.000 0.000 0.237 127 S C 1.520 176.110 174.600 -0.017 0.000 0.975 127 S CA 0.504 58.694 58.200 -0.018 0.000 0.960 127 S CB -0.029 63.157 63.200 -0.023 0.000 0.822 127 S HN 1.476 nan 8.310 nan 0.000 0.472 128 G N 0.370 109.162 108.800 -0.013 0.000 2.179 128 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 128 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 128 G C 0.134 175.026 174.900 -0.013 0.000 0.977 128 G CA 0.364 45.461 45.100 -0.005 0.000 0.641 128 G HN 0.904 nan 8.290 nan 0.000 0.533 129 T N -0.548 113.984 114.554 -0.036 0.000 2.900 129 T HA 0.805 5.155 4.350 0.000 0.000 0.295 129 T C -0.523 174.111 174.700 -0.109 0.000 1.044 129 T CA 0.712 62.780 62.100 -0.054 0.000 0.995 129 T CB 1.547 70.389 68.868 -0.044 0.000 1.072 129 T HN 1.659 nan 8.240 nan 0.000 0.473 130 A N 2.607 125.342 122.820 -0.143 0.000 2.343 130 A HA 0.738 5.058 4.320 0.000 0.000 0.308 130 A C -0.502 176.957 177.584 -0.209 0.000 1.092 130 A CA -0.630 51.247 52.037 -0.266 0.000 0.751 130 A CB 1.465 20.168 19.000 -0.495 0.000 1.203 130 A HN 0.714 nan 8.150 nan 0.000 0.452 131 S N 0.975 116.559 115.700 -0.194 0.000 2.478 131 S HA 0.606 5.076 4.470 0.000 0.000 0.312 131 S C -0.395 174.139 174.600 -0.109 0.000 1.094 131 S CA -0.522 57.599 58.200 -0.133 0.000 1.081 131 S CB 1.423 64.575 63.200 -0.081 0.000 1.007 131 S HN 0.682 nan 8.310 nan 0.000 0.475 132 V N 3.237 123.094 119.914 -0.096 0.000 2.459 132 V HA 0.586 4.706 4.120 0.000 0.000 0.295 132 V C -0.336 175.867 176.094 0.181 0.000 1.029 132 V CA -0.747 61.586 62.300 0.056 0.000 0.874 132 V CB 1.514 33.365 31.823 0.047 0.000 0.985 132 V HN 0.636 nan 8.190 nan 0.000 0.438 133 V N 3.409 123.570 119.914 0.411 0.000 2.495 133 V HA 0.407 4.527 4.120 0.000 0.000 0.298 133 V C -0.335 176.136 176.094 0.629 0.000 1.031 133 V CA -0.444 62.159 62.300 0.505 0.000 0.871 133 V CB 1.893 33.934 31.823 0.365 0.000 0.988 133 V HN 1.040 nan 8.190 nan 0.000 0.432 134 c N 6.955 125.889 118.600 0.556 0.000 2.281 134 c HA 0.703 5.273 4.570 0.000 0.000 0.323 134 c C -0.416 173.828 174.090 0.256 0.000 1.270 134 c CA -0.664 55.835 56.329 0.284 0.000 1.559 134 c CB 0.191 42.675 42.510 -0.043 0.000 2.239 134 c HN 0.800 nan 8.230 nan 0.000 0.488 135 L N 7.158 128.550 121.223 0.282 0.000 2.275 135 L HA 0.696 5.036 4.340 0.000 0.000 0.288 135 L C -1.014 176.006 176.870 0.249 0.000 1.046 135 L CA 0.040 55.066 54.840 0.310 0.000 0.805 135 L CB 1.002 43.316 42.059 0.424 0.000 1.193 135 L HN 0.553 nan 8.230 nan 0.000 0.426 136 L N 6.124 127.479 121.223 0.219 0.000 2.298 136 L HA 0.499 4.839 4.340 0.000 0.000 0.284 136 L C -0.076 177.051 176.870 0.427 0.000 1.013 136 L CA 0.066 55.016 54.840 0.184 0.000 0.824 136 L CB 1.041 43.048 42.059 -0.086 0.000 1.221 136 L HN 0.650 nan 8.230 nan 0.000 0.418 137 N N 3.592 122.531 118.700 0.398 0.000 2.407 137 N HA 0.216 4.956 4.740 0.000 0.000 0.277 137 N C -0.862 174.832 175.510 0.305 0.000 0.995 137 N CA -0.399 52.856 53.050 0.342 0.000 0.903 137 N CB 0.944 39.626 38.487 0.325 0.000 1.218 137 N HN 0.539 nan 8.380 nan 0.000 0.487 138 N N 2.228 121.032 118.700 0.173 0.000 2.641 138 N HA -0.212 4.528 4.740 0.000 0.000 0.267 138 N C -1.248 174.342 175.510 0.134 0.000 1.087 138 N CA 0.988 54.078 53.050 0.067 0.000 0.731 138 N CB -1.585 36.941 38.487 0.065 0.000 0.886 138 N HN 0.501 nan 8.380 nan 0.000 0.547 139 F N -1.430 118.571 119.950 0.085 0.000 2.598 139 F HA 0.857 5.384 4.527 0.000 0.000 0.327 139 F C -0.431 175.535 175.800 0.276 0.000 1.057 139 F CA -1.381 56.654 58.000 0.057 0.000 0.957 139 F CB 1.461 40.332 39.000 -0.215 0.000 1.278 139 F HN 0.047 nan 8.300 nan 0.000 0.484 140 Y N 2.048 122.571 120.300 0.371 0.000 2.474 140 Y HA 0.478 5.028 4.550 0.000 0.000 0.326 140 Y C -2.917 173.264 175.900 0.468 0.000 1.160 140 Y CA -2.016 56.309 58.100 0.374 0.000 1.056 140 Y CB 2.393 40.957 38.460 0.173 0.000 1.330 140 Y HN 0.529 nan 8.280 nan 0.000 0.447 141 P HA 0.226 nan 4.420 nan 0.000 0.323 141 P C -0.006 177.323 177.300 0.049 0.000 1.309 141 P CA 0.053 62.712 63.100 -0.734 0.000 0.739 141 P CB 1.225 32.494 31.700 -0.719 0.000 1.454 142 R N -0.245 120.186 120.500 -0.115 0.000 2.090 142 R HA -0.044 4.296 4.340 0.000 0.000 0.228 142 R C 0.289 176.646 176.300 0.096 0.000 1.110 142 R CA 1.363 57.380 56.100 -0.137 0.000 0.973 142 R CB -1.186 28.863 30.300 -0.418 0.000 0.869 142 R HN 0.333 nan 8.270 nan 0.000 0.440 143 E N 0.468 120.673 120.200 0.008 0.000 2.217 143 E HA 0.401 4.751 4.350 0.000 0.000 0.279 143 E C -1.038 175.567 176.600 0.008 0.000 1.068 143 E CA 0.403 56.792 56.400 -0.018 0.000 0.882 143 E CB 1.387 31.037 29.700 -0.084 0.000 1.039 143 E HN 0.432 nan 8.360 nan 0.000 0.418 144 A N 3.579 126.419 122.820 0.034 0.000 2.498 144 A HA 0.660 4.980 4.320 0.000 0.000 0.298 144 A C -0.901 176.658 177.584 -0.041 0.000 1.075 144 A CA -0.849 51.191 52.037 0.006 0.000 0.714 144 A CB 1.490 20.421 19.000 -0.114 0.000 1.299 144 A HN 0.405 nan 8.150 nan 0.000 0.407 145 K N 1.330 121.694 120.400 -0.061 0.000 2.323 145 K HA 0.642 4.962 4.320 0.000 0.000 0.259 145 K C -1.819 174.727 176.600 -0.091 0.000 0.947 145 K CA -0.351 55.900 56.287 -0.061 0.000 0.819 145 K CB 1.595 34.061 32.500 -0.056 0.000 1.109 145 K HN 0.448 nan 8.250 nan 0.000 0.429 146 V N 2.907 122.770 119.914 -0.084 0.000 2.443 146 V HA 0.453 4.573 4.120 0.000 0.000 0.293 146 V C -0.504 175.513 176.094 -0.128 0.000 1.021 146 V CA -0.647 61.567 62.300 -0.143 0.000 0.848 146 V CB 1.221 32.965 31.823 -0.132 0.000 0.998 146 V HN 0.890 nan 8.190 nan 0.000 0.424 147 Q N 3.869 123.555 119.800 -0.190 0.000 2.330 147 Q HA 0.606 4.947 4.340 0.000 0.000 0.269 147 Q C -1.293 174.604 176.000 -0.172 0.000 1.022 147 Q CA -0.674 55.065 55.803 -0.106 0.000 0.796 147 Q CB 1.537 30.240 28.738 -0.058 0.000 1.271 147 Q HN 0.802 nan 8.270 nan 0.000 0.450 148 W N 1.493 122.790 121.300 -0.006 0.000 2.365 148 W HA 0.604 5.264 4.660 0.000 0.000 0.316 148 W C 0.418 176.912 176.519 -0.042 0.000 1.164 148 W CA -0.201 57.140 57.345 -0.006 0.000 1.204 148 W CB 1.585 31.059 29.460 0.023 0.000 1.213 148 W HN 0.584 nan 8.180 nan 0.000 0.539 149 K N 1.986 122.503 120.400 0.196 0.000 2.427 149 K HA 0.642 4.962 4.320 0.000 0.000 0.252 149 K C -1.475 175.084 176.600 -0.069 0.000 0.931 149 K CA -0.913 55.391 56.287 0.028 0.000 0.793 149 K CB 2.401 34.881 32.500 -0.034 0.000 1.211 149 K HN 0.153 nan 8.250 nan 0.000 0.426 150 V N 2.805 122.596 119.914 -0.205 0.000 2.483 150 V HA 0.121 4.241 4.120 0.000 0.000 0.297 150 V C -0.722 175.108 176.094 -0.439 0.000 1.027 150 V CA -0.889 61.133 62.300 -0.463 0.000 0.855 150 V CB 1.547 33.028 31.823 -0.569 0.000 0.995 150 V HN 0.859 nan 8.190 nan 0.000 0.424 151 D N 4.850 125.014 120.400 -0.394 0.000 2.720 151 D HA -0.213 4.427 4.640 0.000 0.000 0.229 151 D C 0.978 177.177 176.300 -0.169 0.000 1.198 151 D CA 1.349 55.212 54.000 -0.229 0.000 0.639 151 D CB -0.741 39.963 40.800 -0.160 0.000 1.003 151 D HN 0.828 nan 8.370 nan 0.000 0.411 152 N N -3.198 115.411 118.700 -0.151 0.000 2.965 152 N HA -0.215 4.525 4.740 0.000 0.000 0.232 152 N C 0.077 175.532 175.510 -0.092 0.000 0.913 152 N CA 1.404 54.393 53.050 -0.102 0.000 0.981 152 N CB -1.286 37.156 38.487 -0.076 0.000 1.077 152 N HN 0.581 nan 8.380 nan 0.000 0.589 153 A N 0.623 123.370 122.820 -0.122 0.000 2.274 153 A HA 0.621 4.941 4.320 0.000 0.000 0.309 153 A C 0.314 177.858 177.584 -0.067 0.000 1.226 153 A CA -0.496 51.484 52.037 -0.095 0.000 0.853 153 A CB 0.684 19.614 19.000 -0.117 0.000 1.146 153 A HN 0.260 nan 8.150 nan 0.000 0.518 154 L N 2.492 123.697 121.223 -0.030 0.000 2.416 154 L HA 0.214 4.554 4.340 0.000 0.000 0.272 154 L C 0.167 177.050 176.870 0.021 0.000 1.161 154 L CA 0.472 55.317 54.840 0.007 0.000 0.845 154 L CB 0.541 42.605 42.059 0.009 0.000 1.119 154 L HN 0.688 nan 8.230 nan 0.000 0.464 155 Q N 3.386 123.227 119.800 0.068 0.000 2.230 155 Q HA 0.492 4.832 4.340 0.000 0.000 0.248 155 Q C -0.856 175.183 176.000 0.066 0.000 0.915 155 Q CA -0.360 55.481 55.803 0.062 0.000 0.900 155 Q CB 1.629 30.418 28.738 0.084 0.000 1.229 155 Q HN 0.763 nan 8.270 nan 0.000 0.439 156 S N -0.709 115.015 115.700 0.041 0.000 2.540 156 S HA 0.600 5.070 4.470 0.000 0.000 0.275 156 S C 0.480 175.097 174.600 0.030 0.000 1.123 156 S CA -0.085 58.139 58.200 0.040 0.000 0.907 156 S CB 1.817 65.035 63.200 0.030 0.000 1.081 156 S HN 0.872 nan 8.310 nan 0.000 0.476 157 G N 2.527 111.347 108.800 0.033 0.000 2.220 157 G HA2 -0.314 3.647 3.960 0.000 0.000 0.269 157 G HA3 -0.314 3.647 3.960 0.000 0.000 0.269 157 G C 0.086 174.996 174.900 0.016 0.000 0.977 157 G CA 0.709 45.824 45.100 0.025 0.000 0.634 157 G HN 0.953 nan 8.290 nan 0.000 0.539 158 N N -0.970 117.735 118.700 0.008 0.000 2.401 158 N HA 0.448 5.188 4.740 0.000 0.000 0.264 158 N C 0.066 175.545 175.510 -0.051 0.000 1.238 158 N CA 0.258 53.296 53.050 -0.019 0.000 0.889 158 N CB 0.843 39.314 38.487 -0.027 0.000 1.196 158 N HN 0.677 nan 8.380 nan 0.000 0.511 159 S N -0.585 115.110 115.700 -0.008 0.000 2.541 159 S HA 0.375 4.845 4.470 0.000 0.000 0.271 159 S C -1.287 173.351 174.600 0.064 0.000 1.133 159 S CA -0.763 57.441 58.200 0.006 0.000 0.876 159 S CB 2.429 65.650 63.200 0.035 0.000 1.105 159 S HN 0.215 nan 8.310 nan 0.000 0.470 160 Q N 0.647 120.491 119.800 0.073 0.000 2.348 160 Q HA 0.564 4.905 4.340 0.000 0.000 0.271 160 Q C -1.067 175.003 176.000 0.116 0.000 1.067 160 Q CA -0.755 55.097 55.803 0.082 0.000 0.839 160 Q CB 2.303 31.074 28.738 0.055 0.000 1.354 160 Q HN 0.734 nan 8.270 nan 0.000 0.447 161 E N 0.536 120.799 120.200 0.105 0.000 2.238 161 E HA 0.557 4.907 4.350 0.000 0.000 0.267 161 E C -1.410 175.250 176.600 0.099 0.000 0.887 161 E CA -0.462 56.008 56.400 0.117 0.000 0.769 161 E CB 2.345 32.111 29.700 0.110 0.000 1.187 161 E HN 0.300 nan 8.360 nan 0.000 0.416 162 S N 1.377 117.143 115.700 0.111 0.000 2.540 162 S HA 0.554 5.024 4.470 0.000 0.000 0.275 162 S C -1.463 173.209 174.600 0.120 0.000 1.123 162 S CA -0.586 57.674 58.200 0.100 0.000 0.907 162 S CB 1.338 64.590 63.200 0.086 0.000 1.081 162 S HN 0.222 nan 8.310 nan 0.000 0.476 163 V N 3.637 123.617 119.914 0.110 0.000 2.638 163 V HA 0.519 4.639 4.120 0.000 0.000 0.306 163 V C 0.537 176.706 176.094 0.125 0.000 1.052 163 V CA -0.912 61.466 62.300 0.130 0.000 0.885 163 V CB 1.689 33.573 31.823 0.102 0.000 0.999 163 V HN 1.015 nan 8.190 nan 0.000 0.424 164 T N 1.029 115.665 114.554 0.137 0.000 2.748 164 T HA 0.318 4.668 4.350 0.000 0.000 0.304 164 T C 0.119 174.922 174.700 0.172 0.000 1.041 164 T CA -0.506 61.664 62.100 0.116 0.000 1.033 164 T CB 0.863 69.773 68.868 0.069 0.000 0.995 164 T HN 0.600 nan 8.240 nan 0.000 0.536 165 E N 0.469 120.733 120.200 0.106 0.000 2.369 165 E HA 0.102 4.452 4.350 0.000 0.000 0.255 165 E C 0.223 176.801 176.600 -0.038 0.000 1.172 165 E CA -0.328 56.134 56.400 0.103 0.000 0.932 165 E CB 0.434 30.166 29.700 0.054 0.000 1.040 165 E HN 0.706 nan 8.360 nan 0.000 0.454 166 Q N 1.135 120.843 119.800 -0.154 0.000 2.263 166 Q HA -0.077 4.263 4.340 0.000 0.000 0.289 166 Q C -0.691 175.151 176.000 -0.264 0.000 1.061 166 Q CA 0.356 55.897 55.803 -0.437 0.000 0.927 166 Q CB 0.315 28.834 28.738 -0.364 0.000 1.154 166 Q HN 0.285 nan 8.270 nan 0.000 0.378 167 D N 1.198 121.425 120.400 -0.288 0.000 2.417 167 D HA -0.055 4.585 4.640 0.000 0.000 0.250 167 D C 1.058 177.263 176.300 -0.159 0.000 1.166 167 D CA 0.567 54.458 54.000 -0.182 0.000 0.881 167 D CB 0.871 41.568 40.800 -0.172 0.000 1.164 167 D HN 0.569 nan 8.370 nan 0.000 0.467 168 S N 2.674 118.309 115.700 -0.108 0.000 2.382 168 S HA -0.246 4.224 4.470 0.000 0.000 0.228 168 S C 2.034 176.578 174.600 -0.094 0.000 1.027 168 S CA 1.532 59.678 58.200 -0.090 0.000 0.991 168 S CB -0.415 62.752 63.200 -0.055 0.000 0.823 168 S HN 0.515 nan 8.310 nan 0.000 0.469 169 K N 0.521 120.869 120.400 -0.087 0.000 2.202 169 K HA 0.190 4.511 4.320 0.000 0.000 0.201 169 K C 1.807 178.348 176.600 -0.099 0.000 1.051 169 K CA 1.106 57.346 56.287 -0.079 0.000 0.977 169 K CB -1.143 31.323 32.500 -0.058 0.000 0.792 169 K HN 0.499 nan 8.250 nan 0.000 0.469 170 D N -1.332 118.999 120.400 -0.115 0.000 2.262 170 D HA 0.014 4.654 4.640 0.000 0.000 0.212 170 D C 0.697 176.887 176.300 -0.184 0.000 0.964 170 D CA 1.656 55.581 54.000 -0.125 0.000 0.875 170 D CB 0.512 41.248 40.800 -0.105 0.000 0.996 170 D HN 0.249 nan 8.370 nan 0.000 0.497 171 S N -1.243 114.318 115.700 -0.232 0.000 2.931 171 S HA -0.165 4.305 4.470 0.000 0.000 0.271 171 S C 0.374 174.729 174.600 -0.410 0.000 1.309 171 S CA 1.176 59.178 58.200 -0.330 0.000 1.181 171 S CB -2.289 60.701 63.200 -0.350 0.000 1.435 171 S HN 0.574 nan 8.310 nan 0.000 0.670 172 T N -0.768 113.588 114.554 -0.330 0.000 2.897 172 T HA 0.732 5.082 4.350 0.000 0.000 0.278 172 T C -0.135 174.264 174.700 -0.503 0.000 0.981 172 T CA -0.576 61.334 62.100 -0.316 0.000 0.973 172 T CB 0.986 69.766 68.868 -0.146 0.000 1.092 172 T HN 0.280 nan 8.240 nan 0.000 0.543 173 Y N -0.518 119.562 120.300 -0.367 0.000 2.496 173 Y HA 0.617 5.167 4.550 0.000 0.000 0.331 173 Y C 0.620 176.112 175.900 -0.680 0.000 1.140 173 Y CA -0.744 57.042 58.100 -0.524 0.000 1.166 173 Y CB 2.337 40.391 38.460 -0.678 0.000 1.249 173 Y HN 0.701 nan 8.280 nan 0.000 0.479 174 S N 2.256 117.874 115.700 -0.136 0.000 2.548 174 S HA 0.669 5.139 4.470 0.000 0.000 0.286 174 S C -1.621 173.122 174.600 0.239 0.000 1.098 174 S CA -0.771 57.475 58.200 0.075 0.000 0.930 174 S CB 1.653 64.913 63.200 0.101 0.000 1.070 174 S HN 0.555 nan 8.310 nan 0.000 0.480 175 L N 2.602 124.078 121.223 0.422 0.000 2.408 175 L HA 0.745 5.085 4.340 0.000 0.000 0.268 175 L C -0.775 176.246 176.870 0.252 0.000 0.986 175 L CA -0.267 54.777 54.840 0.341 0.000 0.820 175 L CB 1.938 44.251 42.059 0.423 0.000 1.303 175 L HN 0.802 nan 8.230 nan 0.000 0.411 176 S N 1.904 117.725 115.700 0.203 0.000 2.500 176 S HA 0.663 5.133 4.470 0.000 0.000 0.301 176 S C -0.758 173.965 174.600 0.206 0.000 1.092 176 S CA -0.610 57.713 58.200 0.204 0.000 1.030 176 S CB 1.866 65.175 63.200 0.181 0.000 1.031 176 S HN 0.559 nan 8.310 nan 0.000 0.483 177 S N 1.879 117.736 115.700 0.262 0.000 2.552 177 S HA 0.633 5.103 4.470 0.000 0.000 0.314 177 S C -0.811 174.057 174.600 0.446 0.000 1.099 177 S CA -0.431 57.975 58.200 0.342 0.000 1.070 177 S CB 0.844 64.278 63.200 0.390 0.000 0.998 177 S HN 0.808 nan 8.310 nan 0.000 0.474 178 T N 5.326 120.046 114.554 0.276 0.000 2.771 178 T HA 0.454 4.804 4.350 0.000 0.000 0.281 178 T C -0.798 173.875 174.700 -0.045 0.000 0.982 178 T CA -0.385 61.800 62.100 0.141 0.000 0.978 178 T CB 0.945 69.861 68.868 0.080 0.000 0.930 178 T HN 0.527 nan 8.240 nan 0.000 0.447 179 L N 4.267 125.311 121.223 -0.300 0.000 2.272 179 L HA 0.572 4.912 4.340 0.000 0.000 0.289 179 L C -0.252 176.452 176.870 -0.276 0.000 1.032 179 L CA 0.069 54.601 54.840 -0.513 0.000 0.810 179 L CB 1.106 42.444 42.059 -1.202 0.000 1.205 179 L HN 0.562 nan 8.230 nan 0.000 0.422 180 T N 6.602 121.052 114.554 -0.174 0.000 2.758 180 T HA 0.662 5.012 4.350 0.000 0.000 0.285 180 T C -0.198 174.462 174.700 -0.067 0.000 0.981 180 T CA -0.291 61.746 62.100 -0.104 0.000 0.965 180 T CB 0.701 69.530 68.868 -0.065 0.000 0.927 180 T HN 0.466 nan 8.240 nan 0.000 0.448 181 L N 1.861 123.055 121.223 -0.049 0.000 2.283 181 L HA 0.673 5.013 4.340 0.000 0.000 0.259 181 L C 0.614 177.491 176.870 0.011 0.000 1.027 181 L CA -1.181 53.668 54.840 0.015 0.000 0.828 181 L CB 2.127 44.247 42.059 0.101 0.000 1.380 181 L HN 0.684 nan 8.230 nan 0.000 0.425 182 S N -0.427 115.299 115.700 0.044 0.000 2.652 182 S HA 0.415 4.885 4.470 0.000 0.000 0.270 182 S C 0.971 175.617 174.600 0.076 0.000 1.243 182 S CA 0.012 58.235 58.200 0.039 0.000 0.999 182 S CB 1.601 64.823 63.200 0.037 0.000 0.973 182 S HN 0.684 nan 8.310 nan 0.000 0.544 183 K N 1.168 121.603 120.400 0.059 0.000 2.034 183 K HA -0.093 4.227 4.320 0.000 0.000 0.214 183 K C 2.545 179.227 176.600 0.137 0.000 1.051 183 K CA 2.469 58.813 56.287 0.096 0.000 0.931 183 K CB -1.890 30.645 32.500 0.058 0.000 0.715 183 K HN 1.073 nan 8.250 nan 0.000 0.446 184 A N 1.855 124.726 122.820 0.084 0.000 1.865 184 A HA -0.221 4.099 4.320 0.000 0.000 0.217 184 A C 2.223 179.846 177.584 0.066 0.000 1.191 184 A CA 2.039 54.111 52.037 0.059 0.000 0.623 184 A CB -0.618 18.401 19.000 0.033 0.000 0.826 184 A HN 0.622 nan 8.150 nan 0.000 0.444 185 D N -1.718 118.740 120.400 0.098 0.000 2.158 185 D HA -0.188 4.452 4.640 0.000 0.000 0.197 185 D C 1.668 178.100 176.300 0.220 0.000 0.995 185 D CA 1.770 55.849 54.000 0.132 0.000 0.846 185 D CB -0.441 40.455 40.800 0.160 0.000 0.941 185 D HN 0.643 nan 8.370 nan 0.000 0.456 186 Y N 1.714 122.092 120.300 0.130 0.000 2.242 186 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 186 Y C 1.972 177.976 175.900 0.172 0.000 1.137 186 Y CA 1.214 59.431 58.100 0.195 0.000 1.181 186 Y CB 0.154 38.660 38.460 0.077 0.000 0.989 186 Y HN -0.176 nan 8.280 nan 0.000 0.527 187 E N 0.585 120.800 120.200 0.026 0.000 2.204 187 E HA -0.146 4.204 4.350 0.000 0.000 0.194 187 E C 1.816 178.342 176.600 -0.124 0.000 0.989 187 E CA 1.003 57.358 56.400 -0.075 0.000 0.824 187 E CB -0.184 29.521 29.700 0.008 0.000 0.756 187 E HN 0.555 nan 8.360 nan 0.000 0.477 188 K N -0.092 120.192 120.400 -0.193 0.000 2.362 188 K HA -0.040 4.280 4.320 0.000 0.000 0.200 188 K C 0.308 176.633 176.600 -0.459 0.000 1.046 188 K CA 0.625 56.692 56.287 -0.366 0.000 0.952 188 K CB 0.022 32.202 32.500 -0.534 0.000 0.753 188 K HN 0.266 nan 8.250 nan 0.000 0.466 189 H N -1.693 117.358 119.070 -0.031 0.000 2.731 189 H HA 0.187 4.743 4.556 0.000 0.000 0.368 189 H C 0.490 175.795 175.328 -0.038 0.000 1.168 189 H CA -0.860 55.139 56.048 -0.082 0.000 1.181 189 H CB 2.109 31.759 29.762 -0.187 0.000 1.743 189 H HN -0.283 nan 8.280 nan 0.000 0.547 190 K N 0.518 120.943 120.400 0.042 0.000 2.266 190 K HA 0.211 4.531 4.320 0.000 0.000 0.209 190 K C -0.475 176.145 176.600 0.032 0.000 1.065 190 K CA 0.385 56.704 56.287 0.053 0.000 0.946 190 K CB 0.527 33.038 32.500 0.019 0.000 1.069 190 K HN 0.356 nan 8.250 nan 0.000 0.472 191 V N 2.817 122.646 119.914 -0.142 0.000 2.432 191 V HA 0.290 4.410 4.120 0.000 0.000 0.275 191 V C -1.014 174.822 176.094 -0.431 0.000 1.043 191 V CA -0.596 61.595 62.300 -0.181 0.000 0.925 191 V CB 0.611 32.355 31.823 -0.132 0.000 0.985 191 V HN 0.112 nan 8.190 nan 0.000 0.466 192 Y N 3.045 123.099 120.300 -0.410 0.000 2.328 192 Y HA 0.733 5.283 4.550 0.000 0.000 0.333 192 Y C 0.327 176.087 175.900 -0.234 0.000 0.958 192 Y CA -0.432 57.441 58.100 -0.380 0.000 1.167 192 Y CB 1.925 39.941 38.460 -0.741 0.000 1.151 192 Y HN 0.744 nan 8.280 nan 0.000 0.470 193 A N 1.927 124.785 122.820 0.063 0.000 2.386 193 A HA 0.693 5.013 4.320 0.000 0.000 0.311 193 A C -1.416 176.131 177.584 -0.061 0.000 1.068 193 A CA -0.737 51.302 52.037 0.004 0.000 0.743 193 A CB 1.162 20.126 19.000 -0.060 0.000 1.258 193 A HN 0.831 nan 8.150 nan 0.000 0.429 194 c N 2.402 120.847 118.600 -0.259 0.000 2.316 194 c HA 0.627 5.197 4.570 0.000 0.000 0.324 194 c C -0.324 173.547 174.090 -0.365 0.000 1.226 194 c CA -0.435 55.542 56.329 -0.587 0.000 1.450 194 c CB -0.232 41.812 42.510 -0.776 0.000 2.123 194 c HN 0.864 nan 8.230 nan 0.000 0.454 195 E N 4.789 124.797 120.200 -0.322 0.000 2.115 195 E HA 0.495 4.845 4.350 0.000 0.000 0.282 195 E C -1.147 175.325 176.600 -0.213 0.000 0.987 195 E CA -0.115 56.157 56.400 -0.213 0.000 0.797 195 E CB 1.495 31.105 29.700 -0.149 0.000 1.086 195 E HN 0.658 nan 8.360 nan 0.000 0.397 196 V N 3.895 123.697 119.914 -0.186 0.000 2.513 196 V HA 0.394 4.515 4.120 0.000 0.000 0.299 196 V C -0.063 175.958 176.094 -0.122 0.000 1.035 196 V CA -0.583 61.614 62.300 -0.172 0.000 0.889 196 V CB 1.966 33.670 31.823 -0.197 0.000 0.988 196 V HN 0.679 nan 8.190 nan 0.000 0.440 197 T N 3.707 118.202 114.554 -0.098 0.000 2.848 197 T HA 0.682 5.032 4.350 0.000 0.000 0.285 197 T C -1.114 173.580 174.700 -0.008 0.000 0.995 197 T CA -0.499 61.567 62.100 -0.057 0.000 0.970 197 T CB 1.133 69.965 68.868 -0.061 0.000 0.976 197 T HN 0.904 nan 8.240 nan 0.000 0.441 198 H N 0.855 119.854 119.070 -0.118 0.000 3.094 198 H HA 0.234 4.790 4.556 0.000 0.000 0.346 198 H C 0.783 176.072 175.328 -0.064 0.000 1.238 198 H CA -0.658 55.324 56.048 -0.111 0.000 1.209 198 H CB 1.563 31.227 29.762 -0.165 0.000 1.911 198 H HN 0.569 nan 8.280 nan 0.000 0.540 199 Q N 2.105 121.729 119.800 -0.294 0.000 2.437 199 Q HA -0.003 4.338 4.340 0.000 0.000 0.210 199 Q C 1.063 177.086 176.000 0.038 0.000 0.972 199 Q CA 1.369 57.100 55.803 -0.121 0.000 0.903 199 Q CB 0.132 28.764 28.738 -0.176 0.000 0.967 199 Q HN 0.723 nan 8.270 nan 0.000 0.486 200 G N 1.113 110.053 108.800 0.232 0.000 2.744 200 G HA2 0.134 4.094 3.960 0.000 0.000 0.211 200 G HA3 0.134 4.094 3.960 0.000 0.000 0.211 200 G C 0.307 175.272 174.900 0.109 0.000 1.143 200 G CA -0.075 45.149 45.100 0.206 0.000 0.788 200 G HN 0.196 nan 8.290 nan 0.000 0.534 201 L N -0.053 121.218 121.223 0.081 0.000 2.341 201 L HA 0.327 4.667 4.340 0.000 0.000 0.278 201 L C 1.280 178.156 176.870 0.011 0.000 1.005 201 L CA -0.627 54.231 54.840 0.030 0.000 0.818 201 L CB 2.176 44.240 42.059 0.009 0.000 1.259 201 L HN -0.095 nan 8.230 nan 0.000 0.418 202 S N 0.443 116.145 115.700 0.002 0.000 2.419 202 S HA -0.054 4.416 4.470 0.000 0.000 0.233 202 S C 0.536 175.127 174.600 -0.014 0.000 1.016 202 S CA 1.028 59.225 58.200 -0.005 0.000 0.974 202 S CB -0.052 63.145 63.200 -0.005 0.000 0.786 202 S HN 0.809 nan 8.310 nan 0.000 0.492 203 S N 0.209 115.897 115.700 -0.020 0.000 2.547 203 S HA 0.533 5.003 4.470 0.000 0.000 0.270 203 S C -3.375 171.203 174.600 -0.038 0.000 1.150 203 S CA -1.525 56.658 58.200 -0.028 0.000 0.850 203 S CB 1.215 64.398 63.200 -0.028 0.000 1.118 203 S HN -0.054 nan 8.310 nan 0.000 0.461 204 P HA 0.246 nan 4.420 nan 0.000 0.267 204 P C -0.766 176.491 177.300 -0.072 0.000 1.201 204 P CA -0.277 62.787 63.100 -0.060 0.000 0.775 204 P CB 0.285 31.946 31.700 -0.065 0.000 0.854 205 V N 2.055 121.914 119.914 -0.092 0.000 2.581 205 V HA 0.432 4.552 4.120 0.000 0.000 0.303 205 V C 0.311 176.328 176.094 -0.128 0.000 1.041 205 V CA -0.225 62.011 62.300 -0.107 0.000 0.907 205 V CB 1.934 33.684 31.823 -0.121 0.000 0.994 205 V HN 0.613 nan 8.190 nan 0.000 0.442 206 T N 4.684 119.166 114.554 -0.120 0.000 2.848 206 T HA 0.543 4.893 4.350 0.000 0.000 0.285 206 T C -0.702 173.926 174.700 -0.120 0.000 0.995 206 T CA -0.865 61.160 62.100 -0.125 0.000 0.970 206 T CB 1.425 70.234 68.868 -0.098 0.000 0.976 206 T HN 0.455 nan 8.240 nan 0.000 0.441 207 K N 2.161 122.484 120.400 -0.129 0.000 2.316 207 K HA 0.791 5.111 4.320 0.000 0.000 0.251 207 K C -0.564 176.015 176.600 -0.035 0.000 0.934 207 K CA -0.768 55.465 56.287 -0.090 0.000 0.802 207 K CB 2.293 34.721 32.500 -0.121 0.000 1.171 207 K HN 0.834 nan 8.250 nan 0.000 0.426 208 S N 1.057 116.771 115.700 0.024 0.000 2.607 208 S HA 0.805 5.275 4.470 0.000 0.000 0.273 208 S C -0.828 173.876 174.600 0.174 0.000 1.148 208 S CA -0.925 57.307 58.200 0.054 0.000 0.833 208 S CB 1.227 64.418 63.200 -0.015 0.000 1.130 208 S HN 0.536 nan 8.310 nan 0.000 0.470 209 F N -0.592 119.440 119.950 0.137 0.000 2.675 209 F HA 0.856 5.383 4.527 0.000 0.000 0.324 209 F C -1.381 174.523 175.800 0.172 0.000 1.106 209 F CA -1.082 56.996 58.000 0.131 0.000 0.970 209 F CB 0.994 40.069 39.000 0.125 0.000 1.385 209 F HN 0.489 nan 8.300 nan 0.000 0.489 210 N N 1.117 120.058 118.700 0.402 0.000 2.399 210 N HA 0.290 5.030 4.740 0.000 0.000 0.280 210 N C -1.268 174.488 175.510 0.411 0.000 1.008 210 N CA -0.715 52.501 53.050 0.277 0.000 0.894 210 N CB 1.950 40.532 38.487 0.158 0.000 1.273 210 N HN 0.694 nan 8.380 nan 0.000 0.486 211 R N 1.383 122.099 120.500 0.361 0.000 2.486 211 R HA 0.165 4.505 4.340 0.000 0.000 0.303 211 R C 0.492 176.891 176.300 0.164 0.000 0.958 211 R CA 1.124 57.386 56.100 0.270 0.000 1.077 211 R CB -0.407 29.912 30.300 0.032 0.000 0.921 211 R HN 0.818 nan 8.270 nan 0.000 0.406 212 G N 2.207 111.099 108.800 0.154 0.000 2.289 212 G HA2 -0.164 3.797 3.960 0.000 0.000 0.280 212 G HA3 -0.164 3.797 3.960 0.000 0.000 0.280 212 G C -0.300 174.654 174.900 0.090 0.000 1.089 212 G CA 0.088 45.246 45.100 0.098 0.000 0.939 212 G HN 0.924 nan 8.290 nan 0.000 0.499 213 A N 0.000 122.884 122.820 0.107 0.000 2.254 213 A HA 0.000 4.320 4.320 0.000 0.000 0.244 213 A CA 0.000 52.092 52.037 0.092 0.000 0.836 213 A CB 0.000 19.067 19.000 0.111 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486