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 1ssq_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNLDVWQHIR QEAKELAENE PMLASFFHST ILKHQNLGGA LSYLLANKLA DATA SEQUENCE NPIMPAISLR EIIEEAYQSN PSIIDCAACD IQAVRHRDPA VELWSTPLLY DATA SEQUENCE LKGFHAIQSY RITHYLWNQN RKSLALYLQN QISVAFDVDI HPAAKIGHGI DATA SEQUENCE MFDHATGIVV GETSVIENDV SILQGVTLGG TGKESGDRHP KVREGVMIGA DATA SEQUENCE GAKILGNIEV GKYAKIGANS VVLNPVPEYA TAAGVPARIV SQDKAAKPAF DATA SEQUENCE DMNQYFI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 N N 1.524 120.191 118.700 -0.054 0.000 2.235 2 N HA 0.251 4.991 4.740 -0.000 0.000 0.209 2 N C 0.731 176.223 175.510 -0.030 0.000 1.122 2 N CA 0.277 53.299 53.050 -0.047 0.000 0.845 2 N CB 0.043 38.497 38.487 -0.055 0.000 1.004 2 N HN 0.843 nan 8.380 nan 0.000 0.499 3 L N -0.245 120.959 121.223 -0.031 0.000 2.217 3 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 3 L C 1.571 178.419 176.870 -0.037 0.000 1.107 3 L CA 0.841 55.691 54.840 0.016 0.000 0.783 3 L CB -0.251 41.809 42.059 0.002 0.000 0.919 3 L HN 0.078 nan 8.230 nan 0.000 0.442 4 D N 0.092 120.411 120.400 -0.136 0.000 2.104 4 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 4 D C 2.264 178.316 176.300 -0.414 0.000 0.994 4 D CA 1.557 55.377 54.000 -0.300 0.000 0.830 4 D CB -0.044 40.577 40.800 -0.297 0.000 0.959 4 D HN 0.137 nan 8.370 nan 0.000 0.452 5 V N 1.033 120.773 119.914 -0.290 0.000 2.231 5 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 5 V C 2.336 178.377 176.094 -0.089 0.000 1.054 5 V CA 1.828 63.960 62.300 -0.280 0.000 1.015 5 V CB -1.019 30.770 31.823 -0.057 0.000 0.638 5 V HN 0.412 nan 8.190 nan 0.000 0.444 6 W N 0.538 121.729 121.300 -0.181 0.000 2.342 6 W HA -0.204 4.456 4.660 -0.000 0.000 0.297 6 W C 2.559 178.989 176.519 -0.147 0.000 1.213 6 W CA 1.681 58.950 57.345 -0.126 0.000 1.251 6 W CB -0.043 29.357 29.460 -0.100 0.000 1.136 6 W HN 0.332 nan 8.180 nan 0.000 0.526 7 Q N -0.486 119.187 119.800 -0.211 0.000 2.084 7 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 7 Q C 1.826 177.616 176.000 -0.350 0.000 0.978 7 Q CA 1.820 57.420 55.803 -0.339 0.000 0.844 7 Q CB -1.053 27.493 28.738 -0.320 0.000 0.898 7 Q HN 0.623 nan 8.270 nan 0.000 0.426 8 H N 0.053 118.894 119.070 -0.381 0.000 2.321 8 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 8 H C 2.211 177.372 175.328 -0.277 0.000 1.087 8 H CA 1.121 56.943 56.048 -0.377 0.000 1.319 8 H CB 0.078 29.378 29.762 -0.771 0.000 1.379 8 H HN 0.133 nan 8.280 nan 0.000 0.501 9 I N 0.314 120.781 120.570 -0.173 0.000 2.226 9 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 9 I C 2.394 178.235 176.117 -0.459 0.000 1.100 9 I CA 1.163 62.316 61.300 -0.244 0.000 1.374 9 I CB -0.201 37.673 38.000 -0.208 0.000 1.057 9 I HN 0.211 nan 8.210 nan 0.000 0.413 10 R N 0.264 120.344 120.500 -0.701 0.000 2.092 10 R HA -0.214 4.126 4.340 -0.000 0.000 0.231 10 R C 2.312 178.376 176.300 -0.393 0.000 1.119 10 R CA 1.412 57.114 56.100 -0.662 0.000 0.970 10 R CB -0.331 29.506 30.300 -0.773 0.000 0.864 10 R HN 0.481 nan 8.270 nan 0.000 0.440 11 Q N 1.136 120.756 119.800 -0.301 0.000 2.079 11 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 11 Q C 1.510 177.404 176.000 -0.177 0.000 0.974 11 Q CA 1.580 57.267 55.803 -0.194 0.000 0.840 11 Q CB 0.132 28.797 28.738 -0.123 0.000 0.898 11 Q HN 0.388 nan 8.270 nan 0.000 0.430 12 E N 0.256 120.353 120.200 -0.172 0.000 2.051 12 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 12 E C 2.016 178.446 176.600 -0.284 0.000 0.991 12 E CA 0.912 57.210 56.400 -0.170 0.000 0.799 12 E CB -0.192 29.437 29.700 -0.118 0.000 0.748 12 E HN 0.505 nan 8.360 nan 0.000 0.449 13 A N 1.989 124.598 122.820 -0.352 0.000 1.903 13 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 13 A C 1.964 179.291 177.584 -0.428 0.000 1.191 13 A CA 1.900 53.653 52.037 -0.474 0.000 0.638 13 A CB -0.454 18.300 19.000 -0.411 0.000 0.823 13 A HN 0.091 nan 8.150 nan 0.000 0.451 14 K N -0.748 119.466 120.400 -0.309 0.000 2.032 14 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 14 K C 1.875 178.378 176.600 -0.161 0.000 1.048 14 K CA 1.409 57.565 56.287 -0.218 0.000 0.927 14 K CB -0.218 32.185 32.500 -0.162 0.000 0.712 14 K HN 0.432 nan 8.250 nan 0.000 0.441 15 E N 0.862 120.963 120.200 -0.166 0.000 2.152 15 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 15 E C 2.065 178.582 176.600 -0.140 0.000 0.983 15 E CA 0.653 56.982 56.400 -0.117 0.000 0.818 15 E CB -0.165 29.478 29.700 -0.096 0.000 0.758 15 E HN 0.111 nan 8.360 nan 0.000 0.467 16 L N 0.927 121.981 121.223 -0.282 0.000 2.046 16 L HA -0.082 4.257 4.340 -0.000 0.000 0.208 16 L C 2.271 179.006 176.870 -0.224 0.000 1.077 16 L CA 1.661 56.266 54.840 -0.391 0.000 0.747 16 L CB -0.985 40.520 42.059 -0.925 0.000 0.896 16 L HN 0.044 nan 8.230 nan 0.000 0.432 17 A N -1.424 121.283 122.820 -0.187 0.000 1.969 17 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 17 A C 2.319 180.012 177.584 0.183 0.000 1.169 17 A CA 1.547 53.731 52.037 0.246 0.000 0.635 17 A CB -0.462 18.704 19.000 0.277 0.000 0.810 17 A HN 0.480 nan 8.150 nan 0.000 0.445 18 E N -0.337 119.907 120.200 0.074 0.000 2.106 18 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 18 E C 1.592 178.234 176.600 0.070 0.000 0.984 18 E CA 1.311 57.750 56.400 0.065 0.000 0.806 18 E CB -0.043 29.670 29.700 0.022 0.000 0.750 18 E HN 0.673 nan 8.360 nan 0.000 0.458 19 N N 0.080 118.819 118.700 0.065 0.000 2.333 19 N HA -0.069 4.671 4.740 -0.000 0.000 0.178 19 N C 0.000 175.576 175.510 0.109 0.000 1.018 19 N CA 0.593 53.685 53.050 0.070 0.000 0.882 19 N CB 0.419 38.933 38.487 0.045 0.000 0.984 19 N HN -0.056 nan 8.380 nan 0.000 0.434 20 E N 0.176 120.483 120.200 0.178 0.000 2.376 20 E HA 0.277 4.627 4.350 -0.000 0.000 0.236 20 E C -2.173 174.558 176.600 0.218 0.000 0.962 20 E CA -2.430 54.095 56.400 0.209 0.000 0.768 20 E CB 0.999 30.872 29.700 0.288 0.000 1.236 20 E HN -0.014 nan 8.360 nan 0.000 0.431 21 P HA -0.205 nan 4.420 nan 0.000 0.216 21 P C 1.239 178.605 177.300 0.109 0.000 1.150 21 P CA 1.205 64.378 63.100 0.122 0.000 0.843 21 P CB 0.121 31.869 31.700 0.080 0.000 0.787 22 M N -1.865 117.790 119.600 0.091 0.000 2.358 22 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 22 M C 1.669 177.997 176.300 0.045 0.000 1.064 22 M CA 1.419 56.754 55.300 0.059 0.000 1.093 22 M CB -1.084 31.542 32.600 0.043 0.000 1.401 22 M HN 0.065 nan 8.290 nan 0.000 0.440 23 L N -1.418 119.845 121.223 0.066 0.000 2.693 23 L HA 0.204 4.544 4.340 -0.000 0.000 0.235 23 L C 2.319 179.150 176.870 -0.064 0.000 1.127 23 L CA -0.220 54.573 54.840 -0.078 0.000 0.914 23 L CB -0.510 41.395 42.059 -0.256 0.000 1.193 23 L HN 0.123 nan 8.230 nan 0.000 0.502 24 A N 1.267 124.201 122.820 0.189 0.000 1.869 24 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 24 A C 2.532 180.299 177.584 0.305 0.000 1.203 24 A CA 2.679 54.919 52.037 0.338 0.000 0.638 24 A CB -0.861 18.276 19.000 0.229 0.000 0.831 24 A HN 0.513 nan 8.150 nan 0.000 0.450 25 S N -1.386 114.411 115.700 0.162 0.000 2.399 25 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 25 S C 1.792 176.492 174.600 0.167 0.000 1.022 25 S CA 1.532 59.814 58.200 0.136 0.000 0.983 25 S CB -0.673 62.578 63.200 0.085 0.000 0.803 25 S HN 0.628 nan 8.310 nan 0.000 0.480 26 F N 2.180 122.100 119.950 -0.050 0.000 2.084 26 F HA 0.113 4.639 4.527 -0.000 0.000 0.296 26 F C 1.747 177.500 175.800 -0.078 0.000 1.111 26 F CA 0.670 58.605 58.000 -0.109 0.000 1.224 26 F CB -0.865 37.982 39.000 -0.255 0.000 0.991 26 F HN 0.208 nan 8.300 nan 0.000 0.471 27 F N 0.014 119.911 119.950 -0.089 0.000 2.126 27 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 27 F C 2.820 178.463 175.800 -0.261 0.000 1.096 27 F CA 1.688 59.519 58.000 -0.282 0.000 1.255 27 F CB -0.866 38.048 39.000 -0.144 0.000 0.997 27 F HN 0.107 nan 8.300 nan 0.000 0.479 28 H N -0.820 118.272 119.070 0.036 0.000 2.357 28 H HA -0.096 4.460 4.556 -0.000 0.000 0.301 28 H C 2.408 177.632 175.328 -0.173 0.000 1.082 28 H CA 1.631 57.646 56.048 -0.054 0.000 1.342 28 H CB -0.295 29.452 29.762 -0.025 0.000 1.389 28 H HN 0.185 nan 8.280 nan 0.000 0.511 29 S N -0.090 115.565 115.700 -0.075 0.000 2.423 29 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 29 S C 2.372 176.609 174.600 -0.605 0.000 1.014 29 S CA 1.612 59.627 58.200 -0.307 0.000 0.965 29 S CB -0.123 62.949 63.200 -0.213 0.000 0.785 29 S HN 0.675 nan 8.310 nan 0.000 0.495 30 T N -0.338 113.953 114.554 -0.438 0.000 2.953 30 T HA 0.278 4.628 4.350 -0.000 0.000 0.247 30 T C 1.704 176.449 174.700 0.075 0.000 1.029 30 T CA 0.286 62.214 62.100 -0.287 0.000 1.144 30 T CB -0.313 68.380 68.868 -0.292 0.000 0.870 30 T HN 0.276 nan 8.240 nan 0.000 0.446 31 I N 0.468 121.029 120.570 -0.015 0.000 2.834 31 I HA 0.227 4.397 4.170 -0.000 0.000 0.239 31 I C 2.410 178.545 176.117 0.031 0.000 1.073 31 I CA 0.193 61.561 61.300 0.114 0.000 1.459 31 I CB -0.157 37.780 38.000 -0.105 0.000 1.288 31 I HN 0.064 nan 8.210 nan 0.000 0.455 32 L N 1.573 122.691 121.223 -0.174 0.000 2.081 32 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 32 L C 2.494 179.293 176.870 -0.119 0.000 1.080 32 L CA 1.678 56.391 54.840 -0.212 0.000 0.754 32 L CB -0.751 41.043 42.059 -0.441 0.000 0.893 32 L HN 0.367 nan 8.230 nan 0.000 0.433 33 K N -0.639 119.644 120.400 -0.194 0.000 2.366 33 K HA -0.054 4.266 4.320 -0.000 0.000 0.198 33 K C 0.089 176.536 176.600 -0.255 0.000 1.044 33 K CA 0.477 56.625 56.287 -0.232 0.000 0.973 33 K CB -0.211 32.087 32.500 -0.337 0.000 0.767 33 K HN 0.338 nan 8.250 nan 0.000 0.475 34 H N 0.398 119.538 119.070 0.117 0.000 2.472 34 H HA 0.154 4.710 4.556 -0.000 0.000 0.335 34 H C 0.046 175.537 175.328 0.271 0.000 1.136 34 H CA -0.844 55.297 56.048 0.154 0.000 1.264 34 H CB 1.856 31.696 29.762 0.129 0.000 1.486 34 H HN -0.003 nan 8.280 nan 0.000 0.517 35 Q N 0.886 120.865 119.800 0.298 0.000 2.392 35 Q HA 0.103 4.443 4.340 -0.000 0.000 0.203 35 Q C -0.535 175.588 176.000 0.205 0.000 0.917 35 Q CA 0.035 56.007 55.803 0.282 0.000 0.939 35 Q CB 0.257 29.079 28.738 0.140 0.000 1.063 35 Q HN 0.658 nan 8.270 nan 0.000 0.516 36 N N -2.536 116.063 118.700 -0.169 0.000 2.494 36 N HA 0.150 4.890 4.740 -0.000 0.000 0.270 36 N C -0.253 174.388 175.510 -1.449 0.000 1.285 36 N CA -0.699 51.840 53.050 -0.852 0.000 0.812 36 N CB 0.331 38.551 38.487 -0.444 0.000 1.557 36 N HN -0.133 nan 8.380 nan 0.000 0.487 37 L N 0.706 120.871 121.223 -1.764 0.000 2.129 37 L HA 0.082 4.422 4.340 -0.000 0.000 0.212 37 L C 1.919 178.397 176.870 -0.653 0.000 1.087 37 L CA 2.475 56.559 54.840 -1.261 0.000 0.757 37 L CB -1.067 40.630 42.059 -0.602 0.000 0.896 37 L HN 0.922 nan 8.230 nan 0.000 0.434 38 G N -1.196 107.279 108.800 -0.542 0.000 2.440 38 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 38 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 38 G C 1.528 176.318 174.900 -0.184 0.000 1.154 38 G CA 0.625 45.509 45.100 -0.360 0.000 0.767 38 G HN 0.588 nan 8.290 nan 0.000 0.552 39 G N 0.991 109.600 108.800 -0.319 0.000 2.418 39 G HA2 0.066 4.026 3.960 -0.000 0.000 0.217 39 G HA3 0.066 4.026 3.960 -0.000 0.000 0.217 39 G C 2.052 176.564 174.900 -0.645 0.000 1.158 39 G CA 1.533 46.316 45.100 -0.528 0.000 0.771 39 G HN 0.651 nan 8.290 nan 0.000 0.545 40 A N 0.343 122.951 122.820 -0.353 0.000 1.877 40 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 40 A C 2.355 180.000 177.584 0.103 0.000 1.186 40 A CA 1.637 53.687 52.037 0.021 0.000 0.620 40 A CB -0.486 18.644 19.000 0.217 0.000 0.822 40 A HN 0.378 nan 8.150 nan 0.000 0.443 41 L N 0.818 122.072 121.223 0.053 0.000 2.056 41 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 41 L C 2.859 179.847 176.870 0.196 0.000 1.078 41 L CA 2.725 57.658 54.840 0.154 0.000 0.749 41 L CB -0.634 41.484 42.059 0.099 0.000 0.901 41 L HN 0.530 nan 8.230 nan 0.000 0.433 42 S N -1.943 113.879 115.700 0.204 0.000 2.383 42 S HA -0.274 4.196 4.470 -0.000 0.000 0.227 42 S C 2.118 176.774 174.600 0.093 0.000 1.026 42 S CA 1.180 59.452 58.200 0.120 0.000 0.981 42 S CB -1.220 62.003 63.200 0.039 0.000 0.818 42 S HN 0.541 nan 8.310 nan 0.000 0.472 43 Y N 2.344 122.644 120.300 -0.001 0.000 2.114 43 Y HA -0.023 4.527 4.550 -0.000 0.000 0.284 43 Y C 2.123 178.071 175.900 0.081 0.000 1.143 43 Y CA 1.583 59.710 58.100 0.046 0.000 1.135 43 Y CB -0.534 37.979 38.460 0.089 0.000 0.980 43 Y HN 0.193 nan 8.280 nan 0.000 0.499 44 L N -0.476 120.957 121.223 0.350 0.000 1.994 44 L HA -0.279 4.061 4.340 -0.000 0.000 0.208 44 L C 2.476 179.399 176.870 0.089 0.000 1.071 44 L CA 1.592 56.576 54.840 0.240 0.000 0.745 44 L CB -0.747 41.447 42.059 0.224 0.000 0.892 44 L HN 0.300 nan 8.230 nan 0.000 0.431 45 L N -0.656 120.620 121.223 0.089 0.000 2.046 45 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 45 L C 2.870 179.774 176.870 0.056 0.000 1.077 45 L CA 1.124 56.017 54.840 0.089 0.000 0.747 45 L CB -0.900 41.218 42.059 0.098 0.000 0.896 45 L HN 0.254 nan 8.230 nan 0.000 0.432 46 A N 0.349 123.168 122.820 -0.001 0.000 1.902 46 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 46 A C 2.104 179.652 177.584 -0.059 0.000 1.181 46 A CA 1.934 53.946 52.037 -0.042 0.000 0.623 46 A CB -0.553 18.391 19.000 -0.092 0.000 0.818 46 A HN 0.419 nan 8.150 nan 0.000 0.443 47 N N 0.056 118.697 118.700 -0.099 0.000 2.120 47 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 47 N C 1.564 177.067 175.510 -0.012 0.000 1.024 47 N CA 1.271 54.271 53.050 -0.083 0.000 0.852 47 N CB -0.224 38.207 38.487 -0.093 0.000 1.003 47 N HN 0.379 nan 8.380 nan 0.000 0.424 48 K N 0.724 121.145 120.400 0.035 0.000 2.148 48 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 48 K C 1.714 178.294 176.600 -0.032 0.000 1.050 48 K CA 0.512 56.836 56.287 0.061 0.000 0.942 48 K CB -0.217 32.426 32.500 0.238 0.000 0.724 48 K HN 0.277 nan 8.250 nan 0.000 0.446 49 L N 1.023 122.241 121.223 -0.009 0.000 2.592 49 L HA 0.165 4.505 4.340 -0.000 0.000 0.227 49 L C 0.784 177.643 176.870 -0.019 0.000 1.127 49 L CA -0.478 54.330 54.840 -0.054 0.000 0.884 49 L CB -0.102 41.960 42.059 0.005 0.000 1.065 49 L HN -0.082 nan 8.230 nan 0.000 0.457 50 A N 0.863 123.676 122.820 -0.012 0.000 2.483 50 A HA 0.278 4.597 4.320 -0.000 0.000 0.238 50 A C -0.137 177.461 177.584 0.022 0.000 1.070 50 A CA 0.328 52.369 52.037 0.008 0.000 0.770 50 A CB 0.098 19.089 19.000 -0.015 0.000 1.008 50 A HN 0.443 nan 8.150 nan 0.000 0.497 51 N N 0.677 119.410 118.700 0.054 0.000 2.504 51 N HA 0.437 5.177 4.740 -0.000 0.000 0.268 51 N C -2.585 172.952 175.510 0.045 0.000 1.184 51 N CA -1.209 51.881 53.050 0.066 0.000 0.875 51 N CB 1.873 40.446 38.487 0.144 0.000 1.630 51 N HN 0.110 nan 8.380 nan 0.000 0.486 52 P HA -0.081 nan 4.420 nan 0.000 0.218 52 P C 0.935 178.229 177.300 -0.010 0.000 1.146 52 P CA 1.155 64.259 63.100 0.007 0.000 0.813 52 P CB 0.181 31.885 31.700 0.006 0.000 0.778 53 I N -2.418 118.152 120.570 -0.001 0.000 2.286 53 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 53 I C 1.425 177.454 176.117 -0.146 0.000 1.115 53 I CA 1.275 62.530 61.300 -0.076 0.000 1.392 53 I CB -0.154 37.796 38.000 -0.084 0.000 1.065 53 I HN -0.017 nan 8.210 nan 0.000 0.418 54 M N 0.909 120.461 119.600 -0.081 0.000 1.962 54 M HA 0.410 4.890 4.480 -0.000 0.000 0.227 54 M C -2.768 173.534 176.300 0.003 0.000 0.890 54 M CA -1.736 53.519 55.300 -0.076 0.000 0.843 54 M CB 1.150 33.681 32.600 -0.113 0.000 1.894 54 M HN -0.306 nan 8.290 nan 0.000 0.359 55 P HA 0.197 nan 4.420 nan 0.000 0.269 55 P C 0.296 177.584 177.300 -0.019 0.000 1.215 55 P CA 0.130 63.223 63.100 -0.011 0.000 0.780 55 P CB 0.685 32.374 31.700 -0.018 0.000 0.898 56 A N 2.926 125.728 122.820 -0.031 0.000 1.915 56 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 56 A C 2.067 179.613 177.584 -0.064 0.000 1.198 56 A CA 1.994 53.996 52.037 -0.059 0.000 0.647 56 A CB -1.771 17.171 19.000 -0.096 0.000 0.825 56 A HN 0.680 nan 8.150 nan 0.000 0.456 57 I N -0.739 119.800 120.570 -0.050 0.000 2.361 57 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 57 I C 2.364 178.461 176.117 -0.032 0.000 1.133 57 I CA 1.691 62.968 61.300 -0.037 0.000 1.413 57 I CB -0.003 37.984 38.000 -0.021 0.000 1.073 57 I HN 0.310 nan 8.210 nan 0.000 0.424 58 S N 0.623 116.304 115.700 -0.032 0.000 2.336 58 S HA -0.057 4.413 4.470 -0.000 0.000 0.216 58 S C 1.879 176.457 174.600 -0.036 0.000 1.032 58 S CA 0.745 58.926 58.200 -0.033 0.000 0.973 58 S CB -0.321 62.856 63.200 -0.037 0.000 0.888 58 S HN 0.414 nan 8.310 nan 0.000 0.455 59 L N 1.524 122.729 121.223 -0.030 0.000 2.043 59 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 59 L C 2.764 179.601 176.870 -0.055 0.000 1.075 59 L CA 1.414 56.239 54.840 -0.025 0.000 0.752 59 L CB -0.299 41.759 42.059 -0.002 0.000 0.891 59 L HN 0.294 nan 8.230 nan 0.000 0.432 60 R N -0.094 120.369 120.500 -0.062 0.000 2.105 60 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 60 R C 2.040 178.284 176.300 -0.094 0.000 1.135 60 R CA 1.707 57.759 56.100 -0.080 0.000 0.967 60 R CB -0.080 30.183 30.300 -0.062 0.000 0.861 60 R HN 0.496 nan 8.270 nan 0.000 0.442 61 E N 0.074 120.234 120.200 -0.066 0.000 2.077 61 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 61 E C 2.020 178.568 176.600 -0.086 0.000 0.989 61 E CA 1.411 57.773 56.400 -0.064 0.000 0.800 61 E CB -0.123 29.554 29.700 -0.039 0.000 0.746 61 E HN 0.393 nan 8.360 nan 0.000 0.452 62 I N 0.936 121.460 120.570 -0.077 0.000 2.286 62 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 62 I C 2.255 178.281 176.117 -0.151 0.000 1.115 62 I CA 1.053 62.313 61.300 -0.067 0.000 1.392 62 I CB -0.137 37.845 38.000 -0.029 0.000 1.065 62 I HN 0.105 nan 8.210 nan 0.000 0.418 63 I N 0.259 120.685 120.570 -0.240 0.000 2.286 63 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 63 I C 2.273 177.958 176.117 -0.720 0.000 1.104 63 I CA 1.291 62.292 61.300 -0.499 0.000 1.397 63 I CB -0.366 37.359 38.000 -0.459 0.000 1.072 63 I HN 0.213 nan 8.210 nan 0.000 0.417 64 E N 0.435 120.385 120.200 -0.416 0.000 2.204 64 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 64 E C 2.032 178.510 176.600 -0.204 0.000 0.989 64 E CA 0.628 56.861 56.400 -0.279 0.000 0.824 64 E CB -0.028 29.600 29.700 -0.120 0.000 0.756 64 E HN 0.335 nan 8.360 nan 0.000 0.477 65 E N 1.215 121.300 120.200 -0.191 0.000 2.072 65 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 65 E C 2.018 178.473 176.600 -0.242 0.000 0.985 65 E CA 1.119 57.443 56.400 -0.127 0.000 0.801 65 E CB -0.042 29.629 29.700 -0.048 0.000 0.750 65 E HN 0.198 nan 8.360 nan 0.000 0.452 66 A N 0.300 122.856 122.820 -0.441 0.000 1.902 66 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 66 A C 2.222 179.539 177.584 -0.445 0.000 1.181 66 A CA 1.405 52.892 52.037 -0.916 0.000 0.623 66 A CB -1.082 17.418 19.000 -0.833 0.000 0.818 66 A HN 0.455 nan 8.150 nan 0.000 0.443 67 Y N -0.756 119.356 120.300 -0.314 0.000 2.293 67 Y HA -0.231 4.319 4.550 -0.000 0.000 0.291 67 Y C 2.796 178.588 175.900 -0.179 0.000 1.137 67 Y CA 1.050 59.017 58.100 -0.221 0.000 1.202 67 Y CB -0.127 38.233 38.460 -0.167 0.000 0.990 67 Y HN 0.492 nan 8.280 nan 0.000 0.537 68 Q N 0.326 120.122 119.800 -0.008 0.000 2.079 68 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 68 Q C 2.090 178.068 176.000 -0.036 0.000 0.974 68 Q CA 1.874 57.663 55.803 -0.023 0.000 0.840 68 Q CB -0.010 28.712 28.738 -0.027 0.000 0.898 68 Q HN 0.302 nan 8.270 nan 0.000 0.430 69 S N 0.740 116.395 115.700 -0.075 0.000 2.387 69 S HA -0.041 4.429 4.470 -0.000 0.000 0.226 69 S C 0.745 175.333 174.600 -0.020 0.000 1.026 69 S CA 0.791 58.979 58.200 -0.021 0.000 0.972 69 S CB 0.056 63.289 63.200 0.056 0.000 0.814 69 S HN 0.316 nan 8.310 nan 0.000 0.477 70 N N 0.812 119.462 118.700 -0.084 0.000 2.841 70 N HA 0.344 5.084 4.740 -0.000 0.000 0.257 70 N C -2.622 172.861 175.510 -0.045 0.000 1.396 70 N CA -2.183 50.844 53.050 -0.038 0.000 0.823 70 N CB 1.185 39.664 38.487 -0.014 0.000 1.162 70 N HN -0.118 nan 8.380 nan 0.000 0.503 71 P HA -0.142 nan 4.420 nan 0.000 0.218 71 P C 1.305 178.537 177.300 -0.113 0.000 1.148 71 P CA 1.119 64.166 63.100 -0.089 0.000 0.822 71 P CB 0.208 31.864 31.700 -0.073 0.000 0.784 72 S N -0.990 114.666 115.700 -0.073 0.000 2.440 72 S HA -0.170 4.300 4.470 -0.000 0.000 0.238 72 S C 1.890 176.441 174.600 -0.083 0.000 1.010 72 S CA 0.933 59.088 58.200 -0.075 0.000 0.972 72 S CB -1.623 61.552 63.200 -0.041 0.000 0.774 72 S HN 0.087 nan 8.310 nan 0.000 0.501 73 I N 0.968 121.490 120.570 -0.081 0.000 2.286 73 I HA -0.148 4.021 4.170 -0.000 0.000 0.248 73 I C 2.314 178.316 176.117 -0.191 0.000 1.115 73 I CA 1.352 62.603 61.300 -0.081 0.000 1.392 73 I CB -0.327 37.667 38.000 -0.009 0.000 1.065 73 I HN 0.338 nan 8.210 nan 0.000 0.418 74 I N 0.420 120.796 120.570 -0.323 0.000 2.233 74 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 74 I C 2.037 178.039 176.117 -0.192 0.000 1.093 74 I CA 1.254 62.328 61.300 -0.376 0.000 1.380 74 I CB -0.508 37.209 38.000 -0.471 0.000 1.067 74 I HN 0.204 nan 8.210 nan 0.000 0.413 75 D N 0.554 120.859 120.400 -0.158 0.000 2.182 75 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 75 D C 2.275 178.530 176.300 -0.076 0.000 0.986 75 D CA 1.251 55.184 54.000 -0.113 0.000 0.847 75 D CB -0.537 40.185 40.800 -0.129 0.000 0.942 75 D HN 0.387 nan 8.370 nan 0.000 0.467 76 C N 1.135 120.397 119.300 -0.064 0.000 2.429 76 C HA -0.036 4.423 4.460 -0.000 0.000 0.277 76 C C 2.985 178.027 174.990 0.086 0.000 1.262 76 C CA 0.736 59.766 59.018 0.020 0.000 1.733 76 C CB -0.965 26.796 27.740 0.035 0.000 2.010 76 C HN 0.393 nan 8.230 nan 0.000 0.483 77 A N 0.577 123.434 122.820 0.061 0.000 1.877 77 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 77 A C 2.386 180.115 177.584 0.242 0.000 1.186 77 A CA 2.186 54.343 52.037 0.201 0.000 0.620 77 A CB -1.042 18.050 19.000 0.152 0.000 0.822 77 A HN 0.577 nan 8.150 nan 0.000 0.443 78 A N -0.655 122.235 122.820 0.117 0.000 1.873 78 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 78 A C 2.339 180.018 177.584 0.158 0.000 1.193 78 A CA 1.979 54.085 52.037 0.115 0.000 0.629 78 A CB -1.486 17.539 19.000 0.042 0.000 0.826 78 A HN 0.664 nan 8.150 nan 0.000 0.447 79 C N -0.546 118.844 119.300 0.150 0.000 2.425 79 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 79 C C 2.312 177.420 174.990 0.198 0.000 1.280 79 C CA 0.925 60.062 59.018 0.199 0.000 1.744 79 C CB -1.305 26.606 27.740 0.285 0.000 1.989 79 C HN 0.598 nan 8.230 nan 0.000 0.491 80 D N 0.977 121.502 120.400 0.209 0.000 2.144 80 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 80 D C 1.938 178.328 176.300 0.151 0.000 0.984 80 D CA 1.043 55.168 54.000 0.208 0.000 0.834 80 D CB -0.355 40.635 40.800 0.316 0.000 0.955 80 D HN 0.466 nan 8.370 nan 0.000 0.465 81 I N 0.728 121.362 120.570 0.107 0.000 2.252 81 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 81 I C 2.982 179.144 176.117 0.074 0.000 1.102 81 I CA 1.453 62.722 61.300 -0.051 0.000 1.385 81 I CB -0.575 37.415 38.000 -0.016 0.000 1.064 81 I HN 0.049 nan 8.210 nan 0.000 0.414 82 Q N 0.905 120.851 119.800 0.244 0.000 2.084 82 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 82 Q C 2.432 178.472 176.000 0.067 0.000 0.978 82 Q CA 1.990 57.983 55.803 0.317 0.000 0.844 82 Q CB -1.198 27.770 28.738 0.385 0.000 0.898 82 Q HN 0.639 nan 8.270 nan 0.000 0.426 83 A N 0.080 122.943 122.820 0.072 0.000 1.908 83 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 83 A C 2.578 180.143 177.584 -0.032 0.000 1.181 83 A CA 1.976 54.030 52.037 0.028 0.000 0.627 83 A CB -0.614 18.413 19.000 0.045 0.000 0.818 83 A HN 0.622 nan 8.150 nan 0.000 0.445 84 V N -0.161 119.717 119.914 -0.060 0.000 2.323 84 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 84 V C 2.605 178.584 176.094 -0.192 0.000 1.041 84 V CA 2.203 64.439 62.300 -0.107 0.000 1.025 84 V CB -0.856 30.896 31.823 -0.118 0.000 0.656 84 V HN 0.639 nan 8.190 nan 0.000 0.451 85 R N 0.261 120.572 120.500 -0.315 0.000 2.105 85 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 85 R C 2.268 178.333 176.300 -0.392 0.000 1.135 85 R CA 2.478 58.262 56.100 -0.527 0.000 0.967 85 R CB -0.984 28.617 30.300 -1.164 0.000 0.861 85 R HN 0.742 nan 8.270 nan 0.000 0.442 86 H N -0.832 118.082 119.070 -0.259 0.000 2.415 86 H HA 0.223 4.779 4.556 -0.000 0.000 0.297 86 H C 1.944 177.216 175.328 -0.093 0.000 1.048 86 H CA 1.292 57.252 56.048 -0.147 0.000 1.365 86 H CB -0.213 29.511 29.762 -0.063 0.000 1.421 86 H HN 0.356 nan 8.280 nan 0.000 0.533 87 R N -0.429 120.025 120.500 -0.077 0.000 2.265 87 R HA 0.107 4.447 4.340 -0.000 0.000 0.194 87 R C -0.352 175.919 176.300 -0.048 0.000 0.931 87 R CA 0.502 56.576 56.100 -0.044 0.000 1.032 87 R CB 0.572 30.862 30.300 -0.017 0.000 0.980 87 R HN 0.388 nan 8.270 nan 0.000 0.497 88 D N 1.318 121.671 120.400 -0.079 0.000 2.443 88 D HA 0.154 4.794 4.640 -0.000 0.000 0.221 88 D C -1.885 174.366 176.300 -0.081 0.000 1.097 88 D CA -2.696 51.259 54.000 -0.075 0.000 0.865 88 D CB 1.675 42.417 40.800 -0.098 0.000 1.034 88 D HN -0.172 nan 8.370 nan 0.000 0.511 89 P HA -0.080 nan 4.420 nan 0.000 0.221 89 P C 0.875 178.146 177.300 -0.048 0.000 1.145 89 P CA 0.743 63.814 63.100 -0.049 0.000 0.795 89 P CB 0.271 31.957 31.700 -0.024 0.000 0.775 90 A N -0.921 121.875 122.820 -0.040 0.000 2.067 90 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 90 A C 1.024 178.577 177.584 -0.051 0.000 1.156 90 A CA 0.621 52.640 52.037 -0.030 0.000 0.683 90 A CB -0.657 18.338 19.000 -0.007 0.000 0.808 90 A HN 0.073 nan 8.150 nan 0.000 0.455 91 V N 1.353 121.216 119.914 -0.086 0.000 2.348 91 V HA 0.178 4.298 4.120 -0.000 0.000 0.270 91 V C 0.540 176.535 176.094 -0.166 0.000 1.037 91 V CA -0.260 61.970 62.300 -0.116 0.000 0.872 91 V CB 0.964 32.697 31.823 -0.151 0.000 1.002 91 V HN 0.489 nan 8.190 nan 0.000 0.464 92 E N 3.662 123.778 120.200 -0.140 0.000 2.340 92 E HA 0.248 4.598 4.350 -0.000 0.000 0.198 92 E C 0.053 176.530 176.600 -0.204 0.000 0.961 92 E CA 0.237 56.540 56.400 -0.162 0.000 0.905 92 E CB 0.883 30.528 29.700 -0.092 0.000 0.884 92 E HN 0.515 nan 8.360 nan 0.000 0.491 93 L N 0.027 121.157 121.223 -0.155 0.000 2.325 93 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 93 L C 0.578 177.359 176.870 -0.149 0.000 1.023 93 L CA -0.784 53.987 54.840 -0.116 0.000 0.811 93 L CB 1.172 43.223 42.059 -0.014 0.000 1.249 93 L HN 0.016 nan 8.230 nan 0.000 0.431 94 W N 0.050 121.278 121.300 -0.121 0.000 2.467 94 W HA -0.132 4.528 4.660 -0.000 0.000 0.275 94 W C 2.553 179.009 176.519 -0.107 0.000 1.239 94 W CA 0.980 58.257 57.345 -0.113 0.000 1.266 94 W CB -0.173 29.233 29.460 -0.091 0.000 1.112 94 W HN 0.709 nan 8.180 nan 0.000 0.576 95 S N -1.740 114.019 115.700 0.098 0.000 2.489 95 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 95 S C 1.587 176.177 174.600 -0.016 0.000 0.995 95 S CA 1.361 59.572 58.200 0.019 0.000 0.934 95 S CB -0.766 62.417 63.200 -0.028 0.000 0.771 95 S HN 0.124 nan 8.310 nan 0.000 0.522 96 T N 3.746 118.314 114.554 0.023 0.000 2.708 96 T HA 0.007 4.357 4.350 -0.000 0.000 0.266 96 T C -0.633 174.076 174.700 0.014 0.000 1.037 96 T CA 1.619 63.786 62.100 0.112 0.000 1.146 96 T CB -1.332 67.617 68.868 0.135 0.000 0.865 96 T HN 0.387 nan 8.240 nan 0.000 0.435 97 P HA -0.071 nan 4.420 nan 0.000 0.213 97 P C 1.680 178.753 177.300 -0.379 0.000 1.170 97 P CA 0.663 63.574 63.100 -0.316 0.000 0.902 97 P CB -0.178 31.221 31.700 -0.502 0.000 0.789 98 L N -1.093 119.894 121.223 -0.392 0.000 2.043 98 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 98 L C 2.087 179.098 176.870 0.235 0.000 1.075 98 L CA 1.979 56.777 54.840 -0.070 0.000 0.752 98 L CB -1.248 40.822 42.059 0.018 0.000 0.891 98 L HN -0.085 nan 8.230 nan 0.000 0.432 99 L N -2.496 118.724 121.223 -0.005 0.000 2.162 99 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 99 L C 1.505 178.358 176.870 -0.029 0.000 1.086 99 L CA 0.920 55.664 54.840 -0.160 0.000 0.778 99 L CB -0.200 41.388 42.059 -0.785 0.000 0.928 99 L HN 0.294 nan 8.230 nan 0.000 0.446 100 Y N -1.824 118.690 120.300 0.357 0.000 2.448 100 Y HA 0.309 4.859 4.550 -0.000 0.000 0.257 100 Y C 0.522 176.510 175.900 0.146 0.000 1.089 100 Y CA -0.659 57.628 58.100 0.311 0.000 1.245 100 Y CB 0.559 39.145 38.460 0.209 0.000 1.282 100 Y HN -0.146 nan 8.280 nan 0.000 0.529 101 L N 3.577 124.823 121.223 0.039 0.000 2.283 101 L HA 0.228 4.568 4.340 -0.000 0.000 0.287 101 L C 1.361 178.027 176.870 -0.341 0.000 1.073 101 L CA -0.242 54.555 54.840 -0.071 0.000 0.822 101 L CB 1.146 43.178 42.059 -0.044 0.000 1.186 101 L HN 0.267 nan 8.230 nan 0.000 0.436 102 K N 2.130 122.477 120.400 -0.088 0.000 2.280 102 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 102 K C 1.533 178.033 176.600 -0.167 0.000 1.047 102 K CA 1.346 57.584 56.287 -0.083 0.000 0.942 102 K CB -0.048 32.605 32.500 0.254 0.000 0.739 102 K HN 0.701 nan 8.250 nan 0.000 0.457 103 G N 0.893 109.676 108.800 -0.028 0.000 2.403 103 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 103 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 103 G C 1.208 176.082 174.900 -0.044 0.000 1.154 103 G CA 0.361 45.521 45.100 0.100 0.000 0.784 103 G HN 0.373 nan 8.290 nan 0.000 0.538 104 F N 1.526 121.330 119.950 -0.243 0.000 2.075 104 F HA -0.066 4.461 4.527 -0.000 0.000 0.297 104 F C 2.603 178.249 175.800 -0.256 0.000 1.113 104 F CA 1.992 59.836 58.000 -0.261 0.000 1.218 104 F CB -0.673 38.167 39.000 -0.268 0.000 0.984 104 F HN 0.332 nan 8.300 nan 0.000 0.472 105 H N -0.495 118.291 119.070 -0.473 0.000 2.353 105 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 105 H C 2.387 177.272 175.328 -0.739 0.000 1.103 105 H CA 0.945 56.570 56.048 -0.706 0.000 1.293 105 H CB -0.406 28.730 29.762 -1.042 0.000 1.372 105 H HN 0.402 nan 8.280 nan 0.000 0.501 106 A N 1.030 123.504 122.820 -0.577 0.000 1.877 106 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 106 A C 2.393 179.937 177.584 -0.066 0.000 1.186 106 A CA 1.586 53.553 52.037 -0.117 0.000 0.620 106 A CB -0.712 18.362 19.000 0.124 0.000 0.822 106 A HN 0.323 nan 8.150 nan 0.000 0.443 107 I N -0.358 120.059 120.570 -0.256 0.000 2.226 107 I HA -0.284 3.885 4.170 -0.000 0.000 0.245 107 I C 2.616 178.659 176.117 -0.123 0.000 1.100 107 I CA 1.261 62.399 61.300 -0.269 0.000 1.374 107 I CB -0.357 37.332 38.000 -0.519 0.000 1.057 107 I HN 0.298 nan 8.210 nan 0.000 0.413 108 Q N 0.339 119.943 119.800 -0.326 0.000 2.119 108 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 108 Q C 2.434 178.403 176.000 -0.052 0.000 0.972 108 Q CA 1.490 57.154 55.803 -0.231 0.000 0.847 108 Q CB -0.708 27.777 28.738 -0.422 0.000 0.903 108 Q HN 0.412 nan 8.270 nan 0.000 0.433 109 S N 0.724 116.420 115.700 -0.006 0.000 2.368 109 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 109 S C 1.729 176.380 174.600 0.084 0.000 1.030 109 S CA 1.190 59.447 58.200 0.095 0.000 0.999 109 S CB -0.452 62.898 63.200 0.249 0.000 0.844 109 S HN 0.539 nan 8.310 nan 0.000 0.459 110 Y N 2.978 123.292 120.300 0.022 0.000 2.128 110 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 110 Y C 2.143 178.081 175.900 0.063 0.000 1.154 110 Y CA 1.522 59.638 58.100 0.026 0.000 1.149 110 Y CB -0.535 37.912 38.460 -0.021 0.000 0.976 110 Y HN 0.040 nan 8.280 nan 0.000 0.505 111 R N 0.319 120.497 120.500 -0.537 0.000 2.133 111 R HA -0.204 4.136 4.340 -0.000 0.000 0.247 111 R C 2.249 178.437 176.300 -0.187 0.000 1.151 111 R CA 2.216 58.038 56.100 -0.464 0.000 0.971 111 R CB -0.717 29.521 30.300 -0.104 0.000 0.866 111 R HN 0.458 nan 8.270 nan 0.000 0.447 112 I N 0.442 120.966 120.570 -0.078 0.000 2.252 112 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 112 I C 2.700 178.849 176.117 0.054 0.000 1.102 112 I CA 1.731 63.036 61.300 0.009 0.000 1.385 112 I CB -0.544 37.452 38.000 -0.007 0.000 1.064 112 I HN 0.327 nan 8.210 nan 0.000 0.414 113 T N -2.372 112.178 114.554 -0.006 0.000 2.867 113 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 113 T C 1.894 176.632 174.700 0.063 0.000 1.057 113 T CA 1.641 63.768 62.100 0.045 0.000 1.136 113 T CB -0.615 68.277 68.868 0.041 0.000 0.874 113 T HN 0.384 nan 8.240 nan 0.000 0.466 114 H N 0.127 119.075 119.070 -0.203 0.000 2.353 114 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 114 H C 1.963 177.328 175.328 0.062 0.000 1.090 114 H CA 1.802 57.765 56.048 -0.142 0.000 1.327 114 H CB -0.727 28.764 29.762 -0.451 0.000 1.383 114 H HN 0.536 nan 8.280 nan 0.000 0.508 115 Y N 0.514 120.756 120.300 -0.097 0.000 2.163 115 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 115 Y C 2.171 178.046 175.900 -0.042 0.000 1.136 115 Y CA 1.777 59.825 58.100 -0.086 0.000 1.147 115 Y CB -0.510 37.925 38.460 -0.041 0.000 0.987 115 Y HN 0.212 nan 8.280 nan 0.000 0.509 116 L N -0.789 120.411 121.223 -0.037 0.000 2.083 116 L HA -0.269 4.071 4.340 -0.000 0.000 0.209 116 L C 2.544 179.361 176.870 -0.088 0.000 1.083 116 L CA 1.394 56.166 54.840 -0.112 0.000 0.752 116 L CB -0.895 41.195 42.059 0.051 0.000 0.899 116 L HN 0.531 nan 8.230 nan 0.000 0.433 117 W N 2.627 123.821 121.300 -0.176 0.000 2.331 117 W HA -0.214 4.446 4.660 -0.000 0.000 0.291 117 W C 1.496 177.912 176.519 -0.171 0.000 1.214 117 W CA 1.997 59.262 57.345 -0.134 0.000 1.228 117 W CB -0.119 29.289 29.460 -0.087 0.000 1.135 117 W HN 0.466 nan 8.180 nan 0.000 0.537 118 N N -0.255 118.370 118.700 -0.125 0.000 2.238 118 N HA -0.030 4.710 4.740 -0.000 0.000 0.222 118 N C 0.632 175.969 175.510 -0.288 0.000 1.133 118 N CA -0.080 52.845 53.050 -0.208 0.000 0.854 118 N CB 0.019 38.430 38.487 -0.127 0.000 1.041 118 N HN 0.175 nan 8.380 nan 0.000 0.510 119 Q N 0.996 120.584 119.800 -0.353 0.000 2.220 119 Q HA 0.059 4.399 4.340 -0.000 0.000 0.205 119 Q C -0.213 175.644 176.000 -0.237 0.000 0.865 119 Q CA -0.163 55.436 55.803 -0.341 0.000 0.960 119 Q CB -0.066 28.398 28.738 -0.457 0.000 1.097 119 Q HN 0.420 nan 8.270 nan 0.000 0.493 120 N N 1.198 119.748 118.700 -0.251 0.000 2.818 120 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 120 N C -0.898 174.492 175.510 -0.200 0.000 1.108 120 N CA 0.597 53.511 53.050 -0.226 0.000 0.745 120 N CB -0.668 37.720 38.487 -0.165 0.000 1.104 120 N HN 0.192 nan 8.380 nan 0.000 0.557 121 R N 0.103 120.481 120.500 -0.204 0.000 2.989 121 R HA 0.225 4.565 4.340 -0.000 0.000 0.340 121 R C 0.794 177.028 176.300 -0.111 0.000 1.205 121 R CA -0.480 55.541 56.100 -0.132 0.000 1.235 121 R CB 0.404 30.650 30.300 -0.089 0.000 1.394 121 R HN 0.228 nan 8.270 nan 0.000 0.598 122 K N 0.043 120.315 120.400 -0.212 0.000 2.097 122 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 122 K C 1.603 178.204 176.600 0.002 0.000 1.050 122 K CA 1.166 57.326 56.287 -0.211 0.000 0.938 122 K CB 0.160 32.315 32.500 -0.576 0.000 0.718 122 K HN 0.065 nan 8.250 nan 0.000 0.442 123 S N 1.527 117.215 115.700 -0.019 0.000 2.370 123 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 123 S C 1.830 176.488 174.600 0.096 0.000 1.033 123 S CA 1.091 59.315 58.200 0.040 0.000 1.011 123 S CB -0.204 62.998 63.200 0.004 0.000 0.852 123 S HN 0.188 nan 8.310 nan 0.000 0.457 124 L N 1.627 122.891 121.223 0.068 0.000 2.093 124 L HA 0.098 4.438 4.340 -0.000 0.000 0.208 124 L C 2.263 179.244 176.870 0.185 0.000 1.085 124 L CA 1.634 56.546 54.840 0.120 0.000 0.755 124 L CB -0.895 41.196 42.059 0.053 0.000 0.904 124 L HN 0.237 nan 8.230 nan 0.000 0.435 125 A N -0.666 122.250 122.820 0.161 0.000 1.930 125 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 125 A C 2.231 179.915 177.584 0.167 0.000 1.175 125 A CA 1.774 53.928 52.037 0.195 0.000 0.627 125 A CB -0.724 18.474 19.000 0.329 0.000 0.815 125 A HN 0.484 nan 8.150 nan 0.000 0.443 126 L N -2.124 119.212 121.223 0.189 0.000 2.109 126 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 126 L C 2.570 179.489 176.870 0.082 0.000 1.086 126 L CA 1.557 56.472 54.840 0.125 0.000 0.760 126 L CB -0.687 41.468 42.059 0.159 0.000 0.910 126 L HN 0.599 nan 8.230 nan 0.000 0.437 127 Y N 1.178 121.501 120.300 0.038 0.000 2.081 127 Y HA -0.289 4.261 4.550 -0.000 0.000 0.280 127 Y C 2.309 178.217 175.900 0.013 0.000 1.163 127 Y CA 1.732 59.843 58.100 0.019 0.000 1.135 127 Y CB -0.338 38.129 38.460 0.011 0.000 0.970 127 Y HN -0.004 nan 8.280 nan 0.000 0.498 128 L N 0.222 121.397 121.223 -0.081 0.000 2.141 128 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 128 L C 2.701 179.505 176.870 -0.110 0.000 1.094 128 L CA 1.628 56.388 54.840 -0.134 0.000 0.763 128 L CB -0.751 41.339 42.059 0.052 0.000 0.908 128 L HN 0.348 nan 8.230 nan 0.000 0.437 129 Q N 0.923 120.691 119.800 -0.054 0.000 2.112 129 Q HA -0.299 4.041 4.340 -0.000 0.000 0.206 129 Q C 1.920 177.878 176.000 -0.071 0.000 0.987 129 Q CA 2.441 58.219 55.803 -0.041 0.000 0.858 129 Q CB -0.092 28.605 28.738 -0.068 0.000 0.905 129 Q HN 0.485 nan 8.270 nan 0.000 0.420 130 N N -0.714 117.909 118.700 -0.128 0.000 2.171 130 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 130 N C 1.789 177.175 175.510 -0.207 0.000 1.021 130 N CA 1.314 54.277 53.050 -0.144 0.000 0.854 130 N CB 0.002 38.397 38.487 -0.153 0.000 0.994 130 N HN 0.201 nan 8.380 nan 0.000 0.426 131 Q N 0.220 119.824 119.800 -0.327 0.000 2.181 131 Q HA -0.095 4.245 4.340 -0.000 0.000 0.205 131 Q C 2.106 177.944 176.000 -0.271 0.000 0.980 131 Q CA 1.073 56.677 55.803 -0.332 0.000 0.862 131 Q CB -0.254 28.242 28.738 -0.403 0.000 0.905 131 Q HN 0.592 nan 8.270 nan 0.000 0.429 132 I N -0.315 120.156 120.570 -0.164 0.000 2.286 132 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 132 I C 2.489 178.581 176.117 -0.042 0.000 1.104 132 I CA 0.870 62.129 61.300 -0.069 0.000 1.397 132 I CB -0.279 37.809 38.000 0.147 0.000 1.072 132 I HN 0.081 nan 8.210 nan 0.000 0.417 133 S N 0.415 116.097 115.700 -0.029 0.000 2.382 133 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 133 S C 2.027 176.601 174.600 -0.044 0.000 1.027 133 S CA 1.226 59.425 58.200 -0.002 0.000 0.991 133 S CB -0.118 63.077 63.200 -0.009 0.000 0.823 133 S HN 0.224 nan 8.310 nan 0.000 0.469 134 V N 1.527 121.373 119.914 -0.113 0.000 2.407 134 V HA 0.055 4.175 4.120 -0.000 0.000 0.245 134 V C 2.794 178.782 176.094 -0.177 0.000 1.041 134 V CA 1.507 63.735 62.300 -0.121 0.000 1.040 134 V CB -1.059 30.686 31.823 -0.130 0.000 0.671 134 V HN 0.577 nan 8.190 nan 0.000 0.455 135 A N -0.798 121.802 122.820 -0.367 0.000 1.929 135 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 135 A C 1.826 179.129 177.584 -0.468 0.000 1.176 135 A CA 1.494 53.175 52.037 -0.594 0.000 0.628 135 A CB -0.360 17.952 19.000 -1.148 0.000 0.816 135 A HN 0.579 nan 8.150 nan 0.000 0.444 136 F N -1.331 118.666 119.950 0.078 0.000 2.746 136 F HA 0.197 4.724 4.527 -0.000 0.000 0.320 136 F C 0.052 175.904 175.800 0.088 0.000 1.097 136 F CA -0.091 57.975 58.000 0.109 0.000 1.195 136 F CB 0.687 39.770 39.000 0.139 0.000 1.056 136 F HN 0.105 nan 8.300 nan 0.000 0.562 137 D N 1.074 121.575 120.400 0.168 0.000 3.068 137 D HA -0.129 4.511 4.640 -0.000 0.000 0.218 137 D C -0.538 175.836 176.300 0.124 0.000 1.145 137 D CA 0.366 54.436 54.000 0.116 0.000 0.896 137 D CB -1.517 39.350 40.800 0.112 0.000 1.105 137 D HN 0.091 nan 8.370 nan 0.000 0.423 138 V N 0.865 120.881 119.914 0.170 0.000 2.540 138 V HA 0.384 4.503 4.120 -0.000 0.000 0.302 138 V C -0.108 176.062 176.094 0.126 0.000 1.035 138 V CA -0.666 61.728 62.300 0.157 0.000 0.873 138 V CB 2.491 34.468 31.823 0.257 0.000 0.992 138 V HN -0.005 nan 8.190 nan 0.000 0.428 139 D N 4.965 125.412 120.400 0.077 0.000 2.440 139 D HA 0.513 5.153 4.640 -0.000 0.000 0.239 139 D C -0.938 175.391 176.300 0.048 0.000 1.084 139 D CA -0.175 53.858 54.000 0.055 0.000 0.843 139 D CB 1.163 41.983 40.800 0.033 0.000 1.097 139 D HN 0.432 nan 8.370 nan 0.000 0.531 140 I N 3.371 123.975 120.570 0.057 0.000 2.439 140 I HA 0.185 4.355 4.170 -0.000 0.000 0.285 140 I C -0.036 176.099 176.117 0.030 0.000 1.021 140 I CA -1.050 60.263 61.300 0.020 0.000 1.091 140 I CB 1.697 39.691 38.000 -0.011 0.000 1.242 140 I HN 0.389 nan 8.210 nan 0.000 0.439 141 H N 8.173 127.189 119.070 -0.089 0.000 2.848 141 H HA 0.110 4.666 4.556 -0.000 0.000 0.341 141 H C -1.838 173.423 175.328 -0.112 0.000 1.060 141 H CA -0.605 55.355 56.048 -0.147 0.000 1.444 141 H CB 1.205 30.815 29.762 -0.253 0.000 1.446 141 H HN 0.310 nan 8.280 nan 0.000 0.583 142 P HA -0.142 nan 4.420 nan 0.000 0.219 142 P C 0.487 177.729 177.300 -0.096 0.000 1.146 142 P CA 1.842 64.810 63.100 -0.220 0.000 0.808 142 P CB 0.175 31.672 31.700 -0.339 0.000 0.779 143 A N -1.020 121.615 122.820 -0.308 0.000 2.238 143 A HA 0.357 4.677 4.320 -0.000 0.000 0.208 143 A C 1.220 178.835 177.584 0.052 0.000 1.177 143 A CA 0.277 52.193 52.037 -0.203 0.000 0.804 143 A CB -1.014 17.757 19.000 -0.382 0.000 0.823 143 A HN 0.218 nan 8.150 nan 0.000 0.482 144 A N 0.433 123.292 122.820 0.064 0.000 2.425 144 A HA 0.463 4.783 4.320 -0.000 0.000 0.242 144 A C 0.105 177.650 177.584 -0.064 0.000 1.077 144 A CA -0.049 51.954 52.037 -0.056 0.000 0.781 144 A CB 0.085 18.977 19.000 -0.179 0.000 1.020 144 A HN 0.437 nan 8.150 nan 0.000 0.494 145 K N 1.472 121.808 120.400 -0.106 0.000 2.339 145 K HA 0.596 4.916 4.320 -0.000 0.000 0.264 145 K C -1.328 175.198 176.600 -0.123 0.000 0.986 145 K CA 0.170 56.388 56.287 -0.115 0.000 0.866 145 K CB 1.524 34.012 32.500 -0.021 0.000 1.103 145 K HN 0.572 nan 8.250 nan 0.000 0.441 146 I N 2.080 122.584 120.570 -0.110 0.000 2.436 146 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 146 I C 0.783 176.890 176.117 -0.015 0.000 1.010 146 I CA -0.792 60.445 61.300 -0.105 0.000 1.098 146 I CB 1.986 39.835 38.000 -0.252 0.000 1.266 146 I HN 0.735 nan 8.210 nan 0.000 0.434 147 G N 4.599 113.381 108.800 -0.030 0.000 2.485 147 G HA2 0.219 4.179 3.960 -0.000 0.000 0.260 147 G HA3 0.219 4.179 3.960 -0.000 0.000 0.260 147 G C -0.282 174.637 174.900 0.031 0.000 1.459 147 G CA -0.141 44.963 45.100 0.006 0.000 1.060 147 G HN 0.755 nan 8.290 nan 0.000 0.546 148 H N -2.982 116.085 119.070 -0.005 0.000 2.737 148 H HA 0.495 5.051 4.556 -0.000 0.000 0.358 148 H C 0.536 175.872 175.328 0.013 0.000 1.187 148 H CA -0.417 55.634 56.048 0.005 0.000 1.221 148 H CB 1.109 30.882 29.762 0.017 0.000 1.799 148 H HN 1.538 nan 8.280 nan 0.000 0.568 149 G N 1.197 110.042 108.800 0.075 0.000 2.256 149 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.272 149 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.272 149 G C -0.526 174.365 174.900 -0.014 0.000 1.076 149 G CA 0.190 45.310 45.100 0.033 0.000 0.882 149 G HN 0.514 nan 8.290 nan 0.000 0.497 150 I N 0.102 120.669 120.570 -0.005 0.000 2.441 150 I HA 0.619 4.789 4.170 -0.000 0.000 0.295 150 I C 0.436 176.551 176.117 -0.003 0.000 0.994 150 I CA -1.217 60.063 61.300 -0.032 0.000 1.144 150 I CB 1.677 39.597 38.000 -0.134 0.000 1.314 150 I HN 0.331 nan 8.210 nan 0.000 0.445 151 M N 6.612 126.254 119.600 0.070 0.000 2.253 151 M HA 0.477 4.957 4.480 -0.000 0.000 0.314 151 M C -1.867 174.635 176.300 0.336 0.000 1.019 151 M CA -0.247 55.125 55.300 0.121 0.000 0.932 151 M CB 1.539 34.183 32.600 0.074 0.000 1.606 151 M HN 0.419 nan 8.290 nan 0.000 0.430 152 F N 3.394 123.338 119.950 -0.009 0.000 2.366 152 F HA 0.234 4.761 4.527 -0.000 0.000 0.357 152 F C 0.018 175.799 175.800 -0.032 0.000 1.107 152 F CA -1.192 56.798 58.000 -0.017 0.000 1.208 152 F CB 0.654 39.642 39.000 -0.020 0.000 1.464 152 F HN 0.571 nan 8.300 nan 0.000 0.501 153 D N 2.549 123.003 120.400 0.090 0.000 2.390 153 D HA 0.071 4.711 4.640 -0.000 0.000 0.249 153 D C 0.932 177.203 176.300 -0.048 0.000 1.144 153 D CA 1.165 55.111 54.000 -0.090 0.000 0.880 153 D CB 0.365 41.086 40.800 -0.133 0.000 1.182 153 D HN 0.523 nan 8.370 nan 0.000 0.451 154 H N 3.292 122.399 119.070 0.061 0.000 4.905 154 H HA -0.376 4.180 4.556 -0.000 0.000 0.065 154 H C 1.522 176.886 175.328 0.060 0.000 0.584 154 H CA 2.355 58.434 56.048 0.051 0.000 0.984 154 H CB -1.661 28.119 29.762 0.030 0.000 0.446 154 H HN 0.717 nan 8.280 nan 0.000 0.786 155 A N -0.506 122.407 122.820 0.156 0.000 4.414 155 A HA -0.318 4.002 4.320 -0.000 0.000 0.259 155 A C 1.106 178.731 177.584 0.068 0.000 0.774 155 A CA 2.532 54.620 52.037 0.086 0.000 1.184 155 A CB -2.439 16.656 19.000 0.160 0.000 1.070 155 A HN 0.760 nan 8.150 nan 0.000 0.747 156 T N 0.083 114.695 114.554 0.096 0.000 2.849 156 T HA 0.428 4.778 4.350 -0.000 0.000 0.289 156 T C 1.835 176.552 174.700 0.028 0.000 1.010 156 T CA 1.894 64.038 62.100 0.073 0.000 1.161 156 T CB 0.424 69.332 68.868 0.066 0.000 0.989 156 T HN 2.318 nan 8.240 nan 0.000 0.523 157 G N 3.155 111.968 108.800 0.022 0.000 2.195 157 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.246 157 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.246 157 G C 0.261 175.138 174.900 -0.039 0.000 0.984 157 G CA -0.335 44.761 45.100 -0.005 0.000 0.633 157 G HN 0.740 nan 8.290 nan 0.000 0.525 158 I N 1.192 121.719 120.570 -0.071 0.000 2.618 158 I HA 0.355 4.525 4.170 -0.000 0.000 0.284 158 I C 0.429 176.498 176.117 -0.079 0.000 1.146 158 I CA 0.026 61.236 61.300 -0.149 0.000 1.425 158 I CB 1.181 38.973 38.000 -0.347 0.000 1.383 158 I HN -0.064 nan 8.210 nan 0.000 0.562 159 V N 7.341 127.207 119.914 -0.081 0.000 2.588 159 V HA 0.438 4.558 4.120 -0.000 0.000 0.304 159 V C -0.430 175.639 176.094 -0.043 0.000 1.042 159 V CA -0.600 61.680 62.300 -0.034 0.000 0.877 159 V CB 2.166 33.982 31.823 -0.011 0.000 0.996 159 V HN 0.373 nan 8.190 nan 0.000 0.425 160 V N 3.750 123.646 119.914 -0.031 0.000 2.524 160 V HA 0.690 4.810 4.120 -0.000 0.000 0.297 160 V C 0.617 176.660 176.094 -0.086 0.000 1.035 160 V CA -0.295 61.972 62.300 -0.055 0.000 0.867 160 V CB 1.711 33.491 31.823 -0.072 0.000 1.004 160 V HN 0.952 nan 8.190 nan 0.000 0.426 161 G N 1.857 110.569 108.800 -0.146 0.000 2.580 161 G HA2 0.353 4.313 3.960 -0.000 0.000 0.278 161 G HA3 0.353 4.313 3.960 -0.000 0.000 0.278 161 G C 0.675 175.078 174.900 -0.827 0.000 1.212 161 G CA 0.047 44.886 45.100 -0.434 0.000 0.939 161 G HN 0.809 nan 8.290 nan 0.000 0.513 162 E N -1.112 118.541 120.200 -0.911 0.000 2.108 162 E HA -0.264 4.086 4.350 -0.000 0.000 0.203 162 E C 2.145 178.430 176.600 -0.524 0.000 1.022 162 E CA 2.134 58.029 56.400 -0.842 0.000 0.823 162 E CB -0.100 29.043 29.700 -0.928 0.000 0.744 162 E HN 0.520 nan 8.360 nan 0.000 0.456 163 T N -1.694 112.555 114.554 -0.509 0.000 3.163 163 T HA 0.235 4.585 4.350 -0.000 0.000 0.252 163 T C 0.381 175.040 174.700 -0.068 0.000 1.056 163 T CA -0.305 61.727 62.100 -0.113 0.000 0.947 163 T CB 0.502 69.436 68.868 0.110 0.000 1.016 163 T HN -0.111 nan 8.240 nan 0.000 0.554 164 S N 1.264 116.850 115.700 -0.190 0.000 2.572 164 S HA 0.460 4.929 4.470 -0.000 0.000 0.279 164 S C -0.038 174.523 174.600 -0.066 0.000 1.341 164 S CA -0.545 57.611 58.200 -0.073 0.000 1.043 164 S CB 0.979 64.107 63.200 -0.119 0.000 0.887 164 S HN 0.370 nan 8.310 nan 0.000 0.516 165 V N 3.800 123.690 119.914 -0.039 0.000 2.656 165 V HA 0.539 4.659 4.120 -0.000 0.000 0.307 165 V C -0.536 175.527 176.094 -0.051 0.000 1.051 165 V CA -0.578 61.695 62.300 -0.044 0.000 0.893 165 V CB 1.667 33.477 31.823 -0.023 0.000 0.999 165 V HN 0.749 nan 8.190 nan 0.000 0.426 166 I N 3.403 123.935 120.570 -0.063 0.000 2.468 166 I HA 0.421 4.591 4.170 -0.000 0.000 0.285 166 I C 0.281 176.359 176.117 -0.065 0.000 1.039 166 I CA -0.378 60.887 61.300 -0.059 0.000 1.074 166 I CB 1.902 39.873 38.000 -0.049 0.000 1.228 166 I HN 0.656 nan 8.210 nan 0.000 0.436 167 E N 4.256 124.411 120.200 -0.075 0.000 2.869 167 E HA 0.269 4.619 4.350 -0.000 0.000 0.258 167 E C -0.384 176.143 176.600 -0.122 0.000 1.354 167 E CA -0.858 55.489 56.400 -0.089 0.000 1.065 167 E CB 0.577 30.215 29.700 -0.102 0.000 1.215 167 E HN 0.431 nan 8.360 nan 0.000 0.659 168 N N 1.751 120.349 118.700 -0.169 0.000 2.371 168 N HA -0.037 4.703 4.740 -0.000 0.000 0.243 168 N C -0.612 174.781 175.510 -0.194 0.000 1.287 168 N CA 0.331 53.215 53.050 -0.275 0.000 0.911 168 N CB 0.078 38.308 38.487 -0.427 0.000 1.142 168 N HN 0.382 nan 8.380 nan 0.000 0.451 169 D N -0.853 119.435 120.400 -0.186 0.000 2.735 169 D HA -0.147 4.493 4.640 -0.000 0.000 0.235 169 D C -0.867 175.405 176.300 -0.046 0.000 1.175 169 D CA 0.547 54.498 54.000 -0.083 0.000 0.683 169 D CB -1.055 39.720 40.800 -0.042 0.000 1.008 169 D HN 0.067 nan 8.370 nan 0.000 0.416 170 V N 0.433 120.327 119.914 -0.034 0.000 2.581 170 V HA 0.450 4.570 4.120 -0.000 0.000 0.303 170 V C 0.493 176.615 176.094 0.047 0.000 1.041 170 V CA -0.519 61.780 62.300 -0.002 0.000 0.907 170 V CB 2.343 34.163 31.823 -0.004 0.000 0.994 170 V HN 0.168 nan 8.190 nan 0.000 0.442 171 S N 4.897 120.628 115.700 0.051 0.000 2.449 171 S HA 0.724 5.194 4.470 -0.000 0.000 0.310 171 S C -0.590 174.047 174.600 0.063 0.000 1.096 171 S CA -0.359 57.885 58.200 0.073 0.000 1.095 171 S CB 0.970 64.200 63.200 0.051 0.000 1.007 171 S HN 0.510 nan 8.310 nan 0.000 0.474 172 I N 3.668 124.292 120.570 0.089 0.000 2.533 172 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 172 I C -0.719 175.360 176.117 -0.063 0.000 1.056 172 I CA -0.631 60.648 61.300 -0.036 0.000 1.057 172 I CB 1.544 39.434 38.000 -0.184 0.000 1.240 172 I HN 0.349 nan 8.210 nan 0.000 0.423 173 L N 4.373 125.556 121.223 -0.067 0.000 2.376 173 L HA 0.407 4.747 4.340 -0.000 0.000 0.267 173 L C 0.139 176.970 176.870 -0.065 0.000 1.035 173 L CA -1.047 53.784 54.840 -0.016 0.000 0.800 173 L CB 0.892 42.980 42.059 0.047 0.000 1.290 173 L HN 0.576 nan 8.230 nan 0.000 0.462 174 Q N 0.767 120.574 119.800 0.013 0.000 2.414 174 Q HA 0.002 4.342 4.340 -0.000 0.000 0.288 174 Q C 0.721 176.696 176.000 -0.042 0.000 1.086 174 Q CA 0.719 56.519 55.803 -0.006 0.000 0.943 174 Q CB -0.037 28.727 28.738 0.045 0.000 1.282 174 Q HN 0.867 nan 8.270 nan 0.000 0.438 175 G N 0.809 109.578 108.800 -0.052 0.000 2.184 175 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.264 175 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.264 175 G C 0.048 174.906 174.900 -0.071 0.000 0.975 175 G CA 0.160 45.230 45.100 -0.050 0.000 0.642 175 G HN 0.611 nan 8.290 nan 0.000 0.536 176 V N 1.327 121.174 119.914 -0.112 0.000 2.614 176 V HA 0.557 4.677 4.120 -0.000 0.000 0.291 176 V C 0.742 176.764 176.094 -0.120 0.000 1.049 176 V CA 0.621 62.847 62.300 -0.123 0.000 1.038 176 V CB 1.547 33.273 31.823 -0.163 0.000 0.980 176 V HN 0.291 nan 8.190 nan 0.000 0.481 177 T N 6.514 121.018 114.554 -0.083 0.000 2.829 177 T HA 0.589 4.939 4.350 -0.000 0.000 0.280 177 T C -0.408 174.265 174.700 -0.046 0.000 0.999 177 T CA -0.358 61.707 62.100 -0.059 0.000 0.983 177 T CB 1.004 69.851 68.868 -0.034 0.000 0.968 177 T HN 0.392 nan 8.240 nan 0.000 0.446 178 L N 3.343 124.552 121.223 -0.024 0.000 2.356 178 L HA 0.564 4.904 4.340 -0.000 0.000 0.264 178 L C 0.722 177.651 176.870 0.098 0.000 1.029 178 L CA -0.688 54.159 54.840 0.011 0.000 0.897 178 L CB 0.842 42.898 42.059 -0.006 0.000 1.256 178 L HN 0.731 nan 8.230 nan 0.000 0.444 179 G N 0.860 109.703 108.800 0.071 0.000 2.441 179 G HA2 0.647 4.607 3.960 -0.000 0.000 0.334 179 G HA3 0.647 4.607 3.960 -0.000 0.000 0.334 179 G C -0.099 174.729 174.900 -0.120 0.000 1.161 179 G CA -0.412 44.734 45.100 0.077 0.000 0.935 179 G HN 0.476 nan 8.290 nan 0.000 0.488 180 G N -1.473 107.133 108.800 -0.325 0.000 2.535 180 G HA2 0.564 4.524 3.960 -0.000 0.000 0.303 180 G HA3 0.564 4.524 3.960 -0.000 0.000 0.303 180 G C -0.524 174.206 174.900 -0.282 0.000 1.237 180 G CA -0.083 44.607 45.100 -0.683 0.000 0.986 180 G HN 0.815 nan 8.290 nan 0.000 0.494 181 T N -2.197 112.212 114.554 -0.240 0.000 2.868 181 T HA 0.650 5.000 4.350 -0.000 0.000 0.306 181 T C -0.027 174.610 174.700 -0.105 0.000 1.224 181 T CA 1.286 63.307 62.100 -0.131 0.000 1.012 181 T CB 0.978 69.780 68.868 -0.109 0.000 1.221 181 T HN 2.447 nan 8.240 nan 0.000 0.499 182 G N 2.659 111.420 108.800 -0.065 0.000 2.746 182 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.685 182 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.685 182 G C -0.352 174.528 174.900 -0.032 0.000 1.350 182 G CA 0.175 45.248 45.100 -0.045 0.000 0.837 182 G HN 1.135 nan 8.290 nan 0.000 0.564 183 K N -0.331 120.059 120.400 -0.018 0.000 2.414 183 K HA 0.591 4.910 4.320 -0.000 0.000 0.204 183 K C 0.356 176.956 176.600 0.001 0.000 1.026 183 K CA 0.098 56.381 56.287 -0.006 0.000 1.108 183 K CB 1.083 33.582 32.500 -0.001 0.000 0.855 183 K HN 0.586 nan 8.250 nan 0.000 0.517 184 E N 0.829 121.026 120.200 -0.004 0.000 2.221 184 E HA 0.403 4.753 4.350 -0.000 0.000 0.268 184 E C -0.487 176.118 176.600 0.008 0.000 0.933 184 E CA -0.684 55.718 56.400 0.004 0.000 0.809 184 E CB 1.400 31.101 29.700 0.001 0.000 1.190 184 E HN 0.196 nan 8.360 nan 0.000 0.406 185 S N 1.303 117.015 115.700 0.020 0.000 2.626 185 S HA 0.767 5.237 4.470 -0.000 0.000 0.257 185 S C 0.634 175.249 174.600 0.024 0.000 1.288 185 S CA 0.039 58.257 58.200 0.030 0.000 0.980 185 S CB 0.442 63.667 63.200 0.041 0.000 0.975 185 S HN 1.163 nan 8.310 nan 0.000 0.577 186 G N -0.346 108.474 108.800 0.034 0.000 2.612 186 G HA2 0.008 3.968 3.960 -0.000 0.000 0.686 186 G HA3 0.008 3.968 3.960 -0.000 0.000 0.686 186 G C -1.074 173.848 174.900 0.037 0.000 1.274 186 G CA -0.471 44.648 45.100 0.031 0.000 0.849 186 G HN 0.908 nan 8.290 nan 0.000 0.595 187 D N 0.714 121.134 120.400 0.034 0.000 2.502 187 D HA 0.248 4.888 4.640 -0.000 0.000 0.249 187 D C 1.610 177.918 176.300 0.013 0.000 1.188 187 D CA 0.741 54.765 54.000 0.040 0.000 0.890 187 D CB 0.161 40.977 40.800 0.027 0.000 1.140 187 D HN 0.707 nan 8.370 nan 0.000 0.505 188 R N 1.612 122.121 120.500 0.015 0.000 2.494 188 R HA 0.144 4.484 4.340 -0.000 0.000 0.400 188 R C -0.627 175.490 176.300 -0.306 0.000 0.856 188 R CA -0.536 55.487 56.100 -0.128 0.000 1.112 188 R CB -0.150 30.042 30.300 -0.180 0.000 1.697 188 R HN 0.229 nan 8.270 nan 0.000 0.544 189 H N 0.654 119.699 119.070 -0.043 0.000 2.797 189 H HA 0.521 5.077 4.556 -0.000 0.000 0.372 189 H C -2.754 172.548 175.328 -0.044 0.000 1.168 189 H CA -1.987 54.033 56.048 -0.047 0.000 1.163 189 H CB 2.002 31.729 29.762 -0.059 0.000 1.778 189 H HN -0.083 nan 8.280 nan 0.000 0.551 190 P HA 0.090 nan 4.420 nan 0.000 0.269 190 P C -0.900 176.406 177.300 0.010 0.000 1.215 190 P CA -0.269 62.843 63.100 0.020 0.000 0.780 190 P CB 0.615 32.315 31.700 -0.000 0.000 0.898 191 K N 1.559 121.953 120.400 -0.011 0.000 2.521 191 K HA 0.365 4.685 4.320 -0.000 0.000 0.248 191 K C -1.366 175.211 176.600 -0.038 0.000 0.978 191 K CA -0.447 55.827 56.287 -0.021 0.000 0.947 191 K CB 0.647 33.137 32.500 -0.017 0.000 1.165 191 K HN 0.085 nan 8.250 nan 0.000 0.445 192 V N 5.463 125.350 119.914 -0.045 0.000 2.318 192 V HA 0.391 4.511 4.120 -0.000 0.000 0.271 192 V C 0.350 176.395 176.094 -0.082 0.000 1.030 192 V CA -1.009 61.255 62.300 -0.060 0.000 0.844 192 V CB 0.560 32.353 31.823 -0.049 0.000 1.015 192 V HN 0.527 nan 8.190 nan 0.000 0.460 193 R N 2.805 123.241 120.500 -0.107 0.000 2.637 193 R HA 0.275 4.615 4.340 -0.000 0.000 0.269 193 R C 0.483 176.659 176.300 -0.206 0.000 1.089 193 R CA -0.508 55.502 56.100 -0.149 0.000 1.177 193 R CB 0.590 30.791 30.300 -0.164 0.000 1.091 193 R HN 0.863 nan 8.270 nan 0.000 0.540 194 E N -0.058 119.990 120.200 -0.253 0.000 2.508 194 E HA 0.099 4.449 4.350 -0.000 0.000 0.266 194 E C 0.722 177.059 176.600 -0.439 0.000 1.010 194 E CA 0.545 56.763 56.400 -0.303 0.000 0.955 194 E CB 0.018 29.537 29.700 -0.301 0.000 0.946 194 E HN 0.760 nan 8.360 nan 0.000 0.454 195 G N 1.135 109.804 108.800 -0.217 0.000 2.184 195 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 195 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 195 G C 0.335 175.250 174.900 0.025 0.000 0.975 195 G CA 0.204 45.299 45.100 -0.008 0.000 0.642 195 G HN 0.451 nan 8.290 nan 0.000 0.536 196 V N 1.618 121.490 119.914 -0.069 0.000 2.637 196 V HA 0.556 4.676 4.120 -0.000 0.000 0.296 196 V C 0.692 176.783 176.094 -0.006 0.000 1.046 196 V CA 0.979 63.255 62.300 -0.041 0.000 1.066 196 V CB 1.291 33.071 31.823 -0.072 0.000 0.968 196 V HN 0.683 nan 8.190 nan 0.000 0.483 197 M N 5.881 125.484 119.600 0.006 0.000 2.393 197 M HA 0.741 5.221 4.480 -0.000 0.000 0.316 197 M C -1.275 175.021 176.300 -0.007 0.000 1.087 197 M CA 0.001 55.309 55.300 0.013 0.000 0.937 197 M CB 1.729 34.349 32.600 0.033 0.000 1.668 197 M HN 0.362 nan 8.290 nan 0.000 0.438 198 I N 3.375 123.936 120.570 -0.015 0.000 2.382 198 I HA 0.564 4.734 4.170 -0.000 0.000 0.286 198 I C 0.695 176.795 176.117 -0.027 0.000 1.002 198 I CA -0.889 60.389 61.300 -0.038 0.000 1.135 198 I CB 1.674 39.638 38.000 -0.059 0.000 1.288 198 I HN 1.014 nan 8.210 nan 0.000 0.448 199 G N 4.150 112.936 108.800 -0.022 0.000 2.614 199 G HA2 0.412 4.372 3.960 -0.000 0.000 0.239 199 G HA3 0.412 4.372 3.960 -0.000 0.000 0.239 199 G C 0.306 175.203 174.900 -0.006 0.000 1.240 199 G CA -0.401 44.704 45.100 0.008 0.000 0.842 199 G HN 0.826 nan 8.290 nan 0.000 0.584 200 A N -0.277 122.552 122.820 0.016 0.000 2.567 200 A HA 0.486 4.806 4.320 -0.000 0.000 0.240 200 A C 1.771 179.347 177.584 -0.013 0.000 1.053 200 A CA 1.397 53.435 52.037 0.001 0.000 0.755 200 A CB -0.478 18.530 19.000 0.014 0.000 0.978 200 A HN 2.651 nan 8.150 nan 0.000 0.507 201 G N 0.980 109.762 108.800 -0.030 0.000 2.234 201 G HA2 0.101 4.061 3.960 -0.000 0.000 0.260 201 G HA3 0.101 4.061 3.960 -0.000 0.000 0.260 201 G C 0.716 175.591 174.900 -0.042 0.000 0.987 201 G CA 0.635 45.716 45.100 -0.031 0.000 0.625 201 G HN 2.330 nan 8.290 nan 0.000 0.532 202 A N 0.277 123.065 122.820 -0.053 0.000 2.498 202 A HA 0.529 4.849 4.320 -0.000 0.000 0.239 202 A C 0.449 177.995 177.584 -0.064 0.000 1.068 202 A CA 0.597 52.594 52.037 -0.066 0.000 0.766 202 A CB 0.335 19.285 19.000 -0.083 0.000 1.003 202 A HN 0.250 nan 8.150 nan 0.000 0.497 203 K N 2.781 123.146 120.400 -0.060 0.000 2.425 203 K HA 0.498 4.818 4.320 -0.000 0.000 0.259 203 K C -1.070 175.498 176.600 -0.054 0.000 0.978 203 K CA 0.053 56.309 56.287 -0.052 0.000 0.883 203 K CB 1.325 33.799 32.500 -0.043 0.000 1.110 203 K HN 0.609 nan 8.250 nan 0.000 0.436 204 I N 4.796 125.336 120.570 -0.050 0.000 2.362 204 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 204 I C -0.323 175.768 176.117 -0.042 0.000 0.994 204 I CA -0.842 60.429 61.300 -0.048 0.000 1.158 204 I CB 0.895 38.867 38.000 -0.048 0.000 1.315 204 I HN 0.238 nan 8.210 nan 0.000 0.451 205 L N 5.811 127.004 121.223 -0.051 0.000 2.386 205 L HA 0.895 5.235 4.340 -0.000 0.000 0.271 205 L C 0.366 177.189 176.870 -0.078 0.000 0.993 205 L CA -0.634 54.166 54.840 -0.066 0.000 0.819 205 L CB 1.838 43.859 42.059 -0.063 0.000 1.294 205 L HN 0.863 nan 8.230 nan 0.000 0.414 206 G N 2.051 110.780 108.800 -0.119 0.000 2.712 206 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.683 206 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.683 206 G C -0.652 174.196 174.900 -0.087 0.000 1.320 206 G CA -0.695 44.333 45.100 -0.120 0.000 0.847 206 G HN 0.748 nan 8.290 nan 0.000 0.553 207 N N 0.577 119.235 118.700 -0.071 0.000 2.819 207 N HA 0.370 5.110 4.740 -0.000 0.000 0.284 207 N C 0.402 175.897 175.510 -0.026 0.000 1.196 207 N CA 0.287 53.316 53.050 -0.034 0.000 1.114 207 N CB -0.981 37.491 38.487 -0.025 0.000 1.437 207 N HN 0.922 nan 8.380 nan 0.000 0.518 208 I N -1.686 118.869 120.570 -0.025 0.000 2.608 208 I HA 0.543 4.713 4.170 -0.000 0.000 0.295 208 I C -0.326 175.777 176.117 -0.023 0.000 1.049 208 I CA -1.011 60.274 61.300 -0.025 0.000 1.063 208 I CB 1.996 39.977 38.000 -0.031 0.000 1.248 208 I HN -0.120 nan 8.210 nan 0.000 0.424 209 E N 4.485 124.671 120.200 -0.023 0.000 2.259 209 E HA 0.267 4.617 4.350 -0.000 0.000 0.281 209 E C -0.818 175.761 176.600 -0.035 0.000 1.037 209 E CA -0.392 55.992 56.400 -0.027 0.000 0.854 209 E CB 2.371 32.057 29.700 -0.023 0.000 1.051 209 E HN 0.458 nan 8.360 nan 0.000 0.409 210 V N 3.367 123.254 119.914 -0.045 0.000 2.277 210 V HA 0.206 4.326 4.120 -0.000 0.000 0.269 210 V C 0.899 176.950 176.094 -0.071 0.000 1.036 210 V CA -0.725 61.543 62.300 -0.054 0.000 0.821 210 V CB 1.003 32.792 31.823 -0.057 0.000 1.052 210 V HN 0.756 nan 8.190 nan 0.000 0.462 211 G N 4.831 113.593 108.800 -0.064 0.000 2.460 211 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.230 211 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.230 211 G C 0.339 175.146 174.900 -0.156 0.000 1.248 211 G CA -0.237 44.813 45.100 -0.083 0.000 0.863 211 G HN 0.906 nan 8.290 nan 0.000 0.549 212 K N 1.014 121.280 120.400 -0.223 0.000 2.469 212 K HA 0.045 4.365 4.320 -0.000 0.000 0.274 212 K C -0.154 176.162 176.600 -0.474 0.000 0.983 212 K CA -0.067 55.971 56.287 -0.414 0.000 0.974 212 K CB 0.338 32.536 32.500 -0.503 0.000 0.913 212 K HN 0.715 nan 8.250 nan 0.000 0.493 213 Y N -1.585 118.512 120.300 -0.338 0.000 4.753 213 Y HA -0.355 4.195 4.550 -0.000 0.000 0.232 213 Y C 0.669 176.410 175.900 -0.264 0.000 1.029 213 Y CA 0.052 57.928 58.100 -0.373 0.000 1.996 213 Y CB -1.854 36.172 38.460 -0.724 0.000 1.602 213 Y HN 0.824 nan 8.280 nan 0.000 0.621 214 A N 0.995 123.767 122.820 -0.081 0.000 2.346 214 A HA 0.549 4.869 4.320 -0.000 0.000 0.252 214 A C 0.312 177.889 177.584 -0.010 0.000 1.089 214 A CA 0.172 52.187 52.037 -0.036 0.000 0.797 214 A CB 0.743 19.712 19.000 -0.053 0.000 1.047 214 A HN 0.254 nan 8.150 nan 0.000 0.494 215 K N 0.962 121.358 120.400 -0.006 0.000 2.507 215 K HA 0.496 4.816 4.320 -0.000 0.000 0.252 215 K C -1.500 175.065 176.600 -0.059 0.000 0.943 215 K CA -0.257 56.025 56.287 -0.008 0.000 0.808 215 K CB 0.850 33.369 32.500 0.031 0.000 1.142 215 K HN 0.358 nan 8.250 nan 0.000 0.426 216 I N 4.062 124.587 120.570 -0.076 0.000 2.312 216 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 216 I C 0.909 176.913 176.117 -0.187 0.000 1.008 216 I CA -0.563 60.657 61.300 -0.133 0.000 1.226 216 I CB 0.679 38.616 38.000 -0.106 0.000 1.371 216 I HN 0.857 nan 8.210 nan 0.000 0.468 217 G N 4.609 113.174 108.800 -0.390 0.000 2.544 217 G HA2 0.369 4.328 3.960 -0.000 0.000 0.242 217 G HA3 0.369 4.328 3.960 -0.000 0.000 0.242 217 G C 0.325 175.045 174.900 -0.299 0.000 1.247 217 G CA -0.335 44.387 45.100 -0.631 0.000 0.840 217 G HN 0.840 nan 8.290 nan 0.000 0.578 218 A N 1.393 124.205 122.820 -0.013 0.000 2.531 218 A HA 0.274 4.594 4.320 -0.000 0.000 0.236 218 A C 1.196 178.784 177.584 0.007 0.000 1.062 218 A CA 0.705 52.768 52.037 0.042 0.000 0.760 218 A CB -0.356 18.721 19.000 0.128 0.000 0.995 218 A HN 1.139 nan 8.150 nan 0.000 0.501 219 N N -0.203 118.487 118.700 -0.016 0.000 2.753 219 N HA -0.166 4.574 4.740 -0.000 0.000 0.251 219 N C -0.074 175.406 175.510 -0.050 0.000 1.097 219 N CA 0.572 53.610 53.050 -0.020 0.000 0.786 219 N CB -0.965 37.529 38.487 0.012 0.000 1.137 219 N HN 0.626 nan 8.380 nan 0.000 0.566 220 S N 0.065 115.705 115.700 -0.099 0.000 2.645 220 S HA 0.503 4.973 4.470 -0.000 0.000 0.266 220 S C 0.424 174.973 174.600 -0.085 0.000 1.258 220 S CA -0.525 57.605 58.200 -0.118 0.000 0.990 220 S CB 2.418 65.504 63.200 -0.190 0.000 0.967 220 S HN 0.101 nan 8.310 nan 0.000 0.556 221 V N 2.386 122.254 119.914 -0.076 0.000 2.357 221 V HA 0.299 4.419 4.120 -0.000 0.000 0.281 221 V C -0.635 175.421 176.094 -0.063 0.000 1.015 221 V CA -0.652 61.611 62.300 -0.061 0.000 0.827 221 V CB 1.180 32.976 31.823 -0.046 0.000 1.018 221 V HN 0.640 nan 8.190 nan 0.000 0.432 222 V N 6.776 126.652 119.914 -0.064 0.000 2.406 222 V HA 0.378 4.498 4.120 -0.000 0.000 0.272 222 V C 0.599 176.663 176.094 -0.051 0.000 1.043 222 V CA -0.025 62.239 62.300 -0.060 0.000 0.915 222 V CB 1.437 33.221 31.823 -0.065 0.000 0.988 222 V HN 0.771 nan 8.190 nan 0.000 0.466 223 L N 3.665 124.861 121.223 -0.045 0.000 3.039 223 L HA 0.413 4.753 4.340 -0.000 0.000 0.269 223 L C 0.358 177.206 176.870 -0.037 0.000 1.169 223 L CA 0.152 54.967 54.840 -0.042 0.000 0.986 223 L CB 0.324 42.361 42.059 -0.038 0.000 1.377 223 L HN 0.582 nan 8.230 nan 0.000 0.575 224 N N -0.109 118.571 118.700 -0.035 0.000 2.312 224 N HA 0.442 5.182 4.740 -0.000 0.000 0.296 224 N C -2.667 172.826 175.510 -0.028 0.000 1.193 224 N CA -1.336 51.697 53.050 -0.028 0.000 0.773 224 N CB 1.491 39.964 38.487 -0.024 0.000 1.435 224 N HN -0.313 nan 8.380 nan 0.000 0.484 225 P HA 0.036 nan 4.420 nan 0.000 0.266 225 P C -0.673 176.615 177.300 -0.020 0.000 1.193 225 P CA 0.044 63.131 63.100 -0.021 0.000 0.770 225 P CB 0.609 32.300 31.700 -0.014 0.000 0.836 226 V N 4.989 124.889 119.914 -0.023 0.000 2.487 226 V HA 0.337 4.457 4.120 -0.000 0.000 0.298 226 V C -2.190 173.899 176.094 -0.009 0.000 1.028 226 V CA -1.993 60.295 62.300 -0.020 0.000 0.860 226 V CB 1.700 33.503 31.823 -0.034 0.000 0.991 226 V HN 0.496 nan 8.190 nan 0.000 0.427 227 P HA 0.164 nan 4.420 nan 0.000 0.272 227 P C -0.149 177.180 177.300 0.049 0.000 1.223 227 P CA -0.301 62.821 63.100 0.037 0.000 0.784 227 P CB 0.476 32.208 31.700 0.054 0.000 0.923 228 E N 1.480 121.724 120.200 0.073 0.000 2.481 228 E HA -0.111 4.239 4.350 -0.000 0.000 0.263 228 E C -0.183 176.547 176.600 0.216 0.000 0.992 228 E CA 0.406 56.837 56.400 0.051 0.000 0.938 228 E CB -0.266 29.521 29.700 0.147 0.000 0.933 228 E HN 0.451 nan 8.360 nan 0.000 0.453 229 Y N -2.120 118.245 120.300 0.107 0.000 4.851 229 Y HA -0.328 4.222 4.550 -0.000 0.000 0.235 229 Y C 0.431 176.366 175.900 0.057 0.000 0.998 229 Y CA 0.563 58.722 58.100 0.098 0.000 1.980 229 Y CB -2.134 36.372 38.460 0.077 0.000 1.561 229 Y HN 0.583 nan 8.280 nan 0.000 0.585 230 A N -0.144 122.754 122.820 0.130 0.000 2.286 230 A HA 0.769 5.089 4.320 -0.000 0.000 0.286 230 A C 0.452 178.060 177.584 0.040 0.000 1.097 230 A CA 0.190 52.276 52.037 0.081 0.000 0.821 230 A CB 0.695 19.728 19.000 0.054 0.000 1.076 230 A HN 0.181 nan 8.150 nan 0.000 0.490 231 T N 1.203 115.773 114.554 0.026 0.000 2.809 231 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 231 T C -0.265 174.404 174.700 -0.052 0.000 0.992 231 T CA 0.133 62.228 62.100 -0.009 0.000 0.957 231 T CB 1.183 70.066 68.868 0.024 0.000 0.942 231 T HN 1.062 nan 8.240 nan 0.000 0.439 232 A N 2.695 125.452 122.820 -0.104 0.000 2.317 232 A HA 0.959 5.279 4.320 -0.000 0.000 0.327 232 A C -0.272 177.159 177.584 -0.254 0.000 1.178 232 A CA -0.701 51.256 52.037 -0.133 0.000 0.817 232 A CB 0.806 19.743 19.000 -0.104 0.000 1.189 232 A HN 1.103 nan 8.150 nan 0.000 0.489 233 A N 1.183 123.849 122.820 -0.256 0.000 2.574 233 A HA 0.956 5.276 4.320 -0.000 0.000 0.297 233 A C -0.002 177.466 177.584 -0.193 0.000 1.062 233 A CA 0.126 51.922 52.037 -0.402 0.000 0.686 233 A CB 1.010 19.563 19.000 -0.746 0.000 1.285 233 A HN 2.870 nan 8.150 nan 0.000 0.403 234 G N -1.236 107.468 108.800 -0.160 0.000 2.497 234 G HA2 0.454 4.414 3.960 -0.000 0.000 0.686 234 G HA3 0.454 4.414 3.960 -0.000 0.000 0.686 234 G C -1.218 173.647 174.900 -0.058 0.000 1.288 234 G CA -0.214 44.849 45.100 -0.062 0.000 0.899 234 G HN 1.797 nan 8.290 nan 0.000 0.608 235 V N 2.460 122.355 119.914 -0.032 0.000 2.340 235 V HA 0.496 4.616 4.120 -0.000 0.000 0.277 235 V C -1.549 174.532 176.094 -0.022 0.000 1.017 235 V CA -0.933 61.349 62.300 -0.029 0.000 0.820 235 V CB 0.831 32.642 31.823 -0.020 0.000 1.028 235 V HN 0.814 nan 8.190 nan 0.000 0.436 236 P HA 0.571 nan 4.420 nan 0.000 0.274 236 P C -0.129 177.145 177.300 -0.044 0.000 1.246 236 P CA -0.314 62.765 63.100 -0.034 0.000 0.795 236 P CB 0.722 32.404 31.700 -0.029 0.000 1.006 237 A N 2.141 124.926 122.820 -0.057 0.000 2.407 237 A HA 0.449 4.769 4.320 -0.000 0.000 0.248 237 A C 0.156 177.706 177.584 -0.057 0.000 1.082 237 A CA -0.162 51.829 52.037 -0.076 0.000 0.785 237 A CB 0.029 18.973 19.000 -0.092 0.000 1.020 237 A HN 0.412 nan 8.150 nan 0.000 0.489 238 R N 1.424 121.890 120.500 -0.058 0.000 2.744 238 R HA 0.380 4.720 4.340 -0.000 0.000 0.279 238 R C -1.123 175.153 176.300 -0.039 0.000 0.977 238 R CA -0.970 55.108 56.100 -0.037 0.000 0.906 238 R CB 1.153 31.441 30.300 -0.022 0.000 1.197 238 R HN 0.577 nan 8.270 nan 0.000 0.463 239 I N 3.770 124.326 120.570 -0.022 0.000 2.406 239 I HA -0.034 4.136 4.170 -0.000 0.000 0.293 239 I C 1.749 177.866 176.117 -0.000 0.000 1.101 239 I CA 0.260 61.552 61.300 -0.013 0.000 1.334 239 I CB 0.293 38.293 38.000 -0.000 0.000 1.421 239 I HN 0.490 nan 8.210 nan 0.000 0.513 240 V N 3.515 123.429 119.914 0.001 0.000 2.992 240 V HA 0.204 4.324 4.120 -0.000 0.000 0.250 240 V C 0.743 176.861 176.094 0.041 0.000 1.090 240 V CA 0.750 63.065 62.300 0.024 0.000 1.101 240 V CB -0.231 31.615 31.823 0.038 0.000 0.743 240 V HN 0.750 nan 8.190 nan 0.000 0.468 241 S N -1.033 114.694 115.700 0.043 0.000 2.611 241 S HA 0.637 5.107 4.470 -0.000 0.000 0.268 241 S C -1.187 173.450 174.600 0.061 0.000 1.156 241 S CA -0.625 57.609 58.200 0.057 0.000 0.817 241 S CB 2.264 65.510 63.200 0.077 0.000 1.122 241 S HN 0.537 nan 8.310 nan 0.000 0.466 242 Q N 0.225 120.066 119.800 0.067 0.000 2.284 242 Q HA 0.530 4.870 4.340 -0.000 0.000 0.269 242 Q C -2.528 173.522 176.000 0.084 0.000 1.026 242 Q CA -0.390 55.464 55.803 0.085 0.000 0.831 242 Q CB 2.012 30.797 28.738 0.078 0.000 1.322 242 Q HN 0.740 nan 8.270 nan 0.000 0.419 243 D N 2.270 122.740 120.400 0.117 0.000 2.696 243 D HA 0.346 4.986 4.640 -0.000 0.000 0.251 243 D C -0.456 175.925 176.300 0.135 0.000 1.188 243 D CA 0.005 54.061 54.000 0.095 0.000 0.876 243 D CB 1.827 42.683 40.800 0.094 0.000 1.334 243 D HN 0.633 nan 8.370 nan 0.000 0.540 244 K N 1.486 121.883 120.400 -0.005 0.000 2.374 244 K HA 0.468 4.788 4.320 -0.000 0.000 0.196 244 K C 1.153 177.675 176.600 -0.130 0.000 1.023 244 K CA 0.846 57.000 56.287 -0.222 0.000 1.103 244 K CB 0.390 32.634 32.500 -0.427 0.000 0.848 244 K HN 0.452 nan 8.250 nan 0.000 0.528 245 A N 0.473 123.285 122.820 -0.014 0.000 1.942 245 A HA 0.671 4.991 4.320 -0.000 0.000 0.209 245 A C 1.829 179.409 177.584 -0.008 0.000 1.214 245 A CA 0.681 52.703 52.037 -0.025 0.000 0.686 245 A CB -0.378 18.608 19.000 -0.023 0.000 0.871 245 A HN 0.785 nan 8.150 nan 0.000 0.460 246 A N 0.244 123.085 122.820 0.035 0.000 2.536 246 A HA 0.379 4.699 4.320 -0.000 0.000 0.234 246 A C 0.131 177.685 177.584 -0.050 0.000 1.076 246 A CA 0.513 52.562 52.037 0.020 0.000 0.769 246 A CB -0.104 18.934 19.000 0.064 0.000 1.020 246 A HN 0.392 nan 8.150 nan 0.000 0.508 247 K N 1.829 122.202 120.400 -0.045 0.000 2.895 247 K HA 0.256 4.576 4.320 -0.000 0.000 0.191 247 K C -2.543 174.085 176.600 0.046 0.000 1.117 247 K CA -1.345 54.905 56.287 -0.062 0.000 0.988 247 K CB 1.583 34.028 32.500 -0.093 0.000 1.181 247 K HN 0.333 nan 8.250 nan 0.000 0.598 248 P HA -0.319 nan 4.420 nan 0.000 0.217 248 P C 1.188 178.529 177.300 0.068 0.000 1.158 248 P CA 1.569 64.713 63.100 0.073 0.000 0.887 248 P CB 0.300 32.042 31.700 0.070 0.000 0.792 249 A N -1.603 121.267 122.820 0.082 0.000 1.972 249 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 249 A C 2.423 180.038 177.584 0.053 0.000 1.169 249 A CA 2.208 54.282 52.037 0.062 0.000 0.635 249 A CB -1.872 17.164 19.000 0.060 0.000 0.810 249 A HN 0.252 nan 8.150 nan 0.000 0.446 250 F N -0.445 119.538 119.950 0.057 0.000 2.374 250 F HA 0.049 4.576 4.527 -0.000 0.000 0.291 250 F C 2.032 177.849 175.800 0.028 0.000 1.084 250 F CA 1.133 59.156 58.000 0.039 0.000 1.413 250 F CB -0.712 38.312 39.000 0.040 0.000 1.099 250 F HN 0.293 nan 8.300 nan 0.000 0.534 251 D N -0.814 119.606 120.400 0.032 0.000 2.117 251 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 251 D C 1.293 177.615 176.300 0.036 0.000 0.982 251 D CA 1.692 55.710 54.000 0.031 0.000 0.828 251 D CB -0.226 40.596 40.800 0.036 0.000 0.967 251 D HN 0.303 nan 8.370 nan 0.000 0.464 252 M N 0.075 119.702 119.600 0.045 0.000 2.653 252 M HA -0.188 4.292 4.480 -0.000 0.000 0.203 252 M C -0.268 176.070 176.300 0.064 0.000 0.502 252 M CA 0.180 55.510 55.300 0.050 0.000 0.601 252 M CB -2.571 30.051 32.600 0.037 0.000 2.228 252 M HN 0.037 nan 8.290 nan 0.000 0.711 253 N N 1.284 120.028 118.700 0.074 0.000 2.401 253 N HA 0.186 4.926 4.740 -0.000 0.000 0.255 253 N C 0.776 176.364 175.510 0.130 0.000 1.110 253 N CA 0.267 53.375 53.050 0.098 0.000 0.949 253 N CB 1.073 39.618 38.487 0.097 0.000 1.110 253 N HN 0.279 nan 8.380 nan 0.000 0.490 254 Q N 2.900 122.785 119.800 0.143 0.000 2.402 254 Q HA 0.089 4.429 4.340 -0.000 0.000 0.206 254 Q C -0.510 175.612 176.000 0.204 0.000 0.919 254 Q CA 0.271 56.175 55.803 0.167 0.000 0.923 254 Q CB -0.140 28.672 28.738 0.124 0.000 1.048 254 Q HN 0.643 nan 8.270 nan 0.000 0.515 255 Y N 0.635 120.973 120.300 0.064 0.000 2.480 255 Y HA 0.277 4.827 4.550 -0.000 0.000 0.338 255 Y C -0.396 175.566 175.900 0.104 0.000 1.220 255 Y CA -0.271 57.807 58.100 -0.037 0.000 1.430 255 Y CB 0.243 38.672 38.460 -0.050 0.000 1.311 255 Y HN 0.037 nan 8.280 nan 0.000 0.575 256 F N 4.687 124.195 119.950 -0.737 0.000 2.741 256 F HA 0.589 5.116 4.527 -0.000 0.000 0.311 256 F C -1.629 173.882 175.800 -0.482 0.000 1.149 256 F CA -1.846 55.931 58.000 -0.372 0.000 0.930 256 F CB 0.272 39.160 39.000 -0.187 0.000 1.312 256 F HN 0.444 nan 8.300 nan 0.000 0.450 257 I N 0.000 120.624 120.570 0.090 0.000 2.984 257 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 257 I CA 0.000 61.331 61.300 0.052 0.000 1.566 257 I CB 0.000 38.060 38.000 0.101 0.000 1.214 257 I HN 0.000 nan 8.210 nan 0.000 0.494