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 1me3_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQGAV YTEDSYPYEG ISPPcTTSGH DATA SEQUENCE TVGXATITGH VELPQDEAQI AAWLAVNGPV AVAVDAXXSS WMTYTGGVMX DATA SEQUENCE TScVSQLDHG VLLVGYAVPY WIIKNSWTTQ WGEEGYIRIA KGSXXXXNQc DATA SEQUENCE LVKEEASSAV VG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.633 177.584 0.081 0.000 1.274 1 A CA 0.000 52.081 52.037 0.073 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 P HA 0.473 nan 4.420 nan 0.000 0.268 2 P C 1.146 178.492 177.300 0.076 0.000 1.208 2 P CA 0.353 63.476 63.100 0.039 0.000 0.777 2 P CB 0.682 32.366 31.700 -0.026 0.000 0.875 3 A N 1.020 123.838 122.820 -0.004 0.000 1.933 3 A HA 0.280 4.606 4.320 0.010 0.000 0.218 3 A C 0.998 178.530 177.584 -0.086 0.000 1.175 3 A CA 1.684 53.714 52.037 -0.012 0.000 0.628 3 A CB -0.621 18.347 19.000 -0.053 0.000 0.814 3 A HN 0.752 nan 8.150 nan 0.000 0.444 4 A N -1.802 120.857 122.820 -0.269 0.000 2.549 4 A HA 0.612 4.938 4.320 0.010 0.000 0.297 4 A C -1.217 175.979 177.584 -0.646 0.000 1.061 4 A CA -0.362 51.353 52.037 -0.537 0.000 0.690 4 A CB 1.438 20.227 19.000 -0.351 0.000 1.287 4 A HN 0.558 nan 8.150 nan 0.000 0.402 5 V N 1.540 120.931 119.914 -0.871 0.000 2.760 5 V HA 0.631 4.757 4.120 0.010 0.000 0.309 5 V C -1.501 174.300 176.094 -0.488 0.000 1.077 5 V CA -0.466 61.431 62.300 -0.672 0.000 0.910 5 V CB 2.190 33.624 31.823 -0.650 0.000 1.008 5 V HN 0.932 nan 8.190 nan 0.000 0.424 6 D N 2.363 122.506 120.400 -0.429 0.000 2.336 6 D HA 0.288 4.933 4.640 0.010 0.000 0.248 6 D C 0.126 176.309 176.300 -0.195 0.000 1.326 6 D CA -0.455 53.412 54.000 -0.222 0.000 0.973 6 D CB 0.937 41.653 40.800 -0.141 0.000 1.255 6 D HN 0.496 nan 8.370 nan 0.000 0.558 7 W N 2.348 123.663 121.300 0.024 0.000 2.525 7 W HA 0.011 4.681 4.660 0.018 0.000 0.259 7 W C 2.087 178.617 176.519 0.017 0.000 1.253 7 W CA -0.015 57.356 57.345 0.045 0.000 1.262 7 W CB 0.187 29.706 29.460 0.097 0.000 1.122 7 W HN 0.281 nan 8.180 nan 0.000 0.607 8 R N 0.106 120.700 120.500 0.157 0.000 2.120 8 R HA -0.097 4.248 4.340 0.010 0.000 0.234 8 R C 2.139 178.457 176.300 0.031 0.000 1.123 8 R CA 1.375 57.513 56.100 0.063 0.000 0.975 8 R CB -0.626 29.622 30.300 -0.087 0.000 0.866 8 R HN 0.096 nan 8.270 nan 0.000 0.446 9 A N 0.623 123.449 122.820 0.009 0.000 2.251 9 A HA 0.064 4.390 4.320 0.010 0.000 0.209 9 A C 1.135 178.733 177.584 0.024 0.000 1.187 9 A CA 0.192 52.226 52.037 -0.006 0.000 0.823 9 A CB 0.136 19.111 19.000 -0.041 0.000 0.846 9 A HN 0.150 nan 8.150 nan 0.000 0.486 10 R N -1.335 119.216 120.500 0.085 0.000 2.629 10 R HA 0.302 4.648 4.340 0.010 0.000 0.386 10 R C 0.983 177.399 176.300 0.194 0.000 1.071 10 R CA 0.400 56.597 56.100 0.162 0.000 1.104 10 R CB 0.351 30.778 30.300 0.212 0.000 1.370 10 R HN 0.508 nan 8.270 nan 0.000 0.574 11 G N 0.567 109.376 108.800 0.014 0.000 2.162 11 G HA2 -0.371 3.595 3.960 0.010 0.000 0.260 11 G HA3 -0.371 3.595 3.960 0.010 0.000 0.260 11 G C 0.691 175.142 174.900 -0.749 0.000 0.976 11 G CA 0.431 45.367 45.100 -0.273 0.000 0.655 11 G HN 0.464 nan 8.290 nan 0.000 0.533 12 A N -1.034 121.625 122.820 -0.268 0.000 2.348 12 A HA 0.691 5.016 4.320 0.010 0.000 0.224 12 A C 0.730 178.278 177.584 -0.060 0.000 1.227 12 A CA 1.112 53.032 52.037 -0.195 0.000 0.885 12 A CB 0.677 19.797 19.000 0.200 0.000 0.933 12 A HN 1.032 nan 8.150 nan 0.000 0.506 13 V N 1.495 121.398 119.914 -0.018 0.000 2.487 13 V HA 0.397 4.523 4.120 0.010 0.000 0.298 13 V C 0.569 176.697 176.094 0.055 0.000 1.028 13 V CA -0.293 62.052 62.300 0.075 0.000 0.860 13 V CB 1.306 33.234 31.823 0.175 0.000 0.991 13 V HN 0.478 nan 8.190 nan 0.000 0.427 14 T N 2.296 116.890 114.554 0.066 0.000 2.732 14 T HA 0.677 5.033 4.350 0.010 0.000 0.287 14 T C 0.565 175.320 174.700 0.092 0.000 0.993 14 T CA 0.103 62.240 62.100 0.061 0.000 0.966 14 T CB 1.048 69.950 68.868 0.056 0.000 1.047 14 T HN 1.181 nan 8.240 nan 0.000 0.527 15 A N 0.662 123.529 122.820 0.078 0.000 2.492 15 A HA 0.460 4.786 4.320 0.010 0.000 0.236 15 A C 0.539 178.165 177.584 0.070 0.000 1.078 15 A CA -0.653 51.436 52.037 0.087 0.000 0.773 15 A CB -0.341 18.701 19.000 0.070 0.000 1.023 15 A HN 0.851 nan 8.150 nan 0.000 0.504 16 V N 3.205 123.153 119.914 0.055 0.000 2.655 16 V HA 0.139 4.264 4.120 0.010 0.000 0.300 16 V C 0.465 176.556 176.094 -0.005 0.000 1.044 16 V CA 0.152 62.441 62.300 -0.017 0.000 1.095 16 V CB 0.517 32.309 31.823 -0.051 0.000 0.952 16 V HN 0.894 nan 8.190 nan 0.000 0.485 17 K N 2.608 122.981 120.400 -0.044 0.000 2.288 17 K HA 0.518 4.844 4.320 0.010 0.000 0.234 17 K C -0.677 175.814 176.600 -0.183 0.000 1.037 17 K CA -0.845 55.399 56.287 -0.071 0.000 0.914 17 K CB 1.070 33.573 32.500 0.005 0.000 1.197 17 K HN 0.638 nan 8.250 nan 0.000 0.471 18 D N 1.282 121.539 120.400 -0.238 0.000 2.469 18 D HA 0.066 4.712 4.640 0.010 0.000 0.251 18 D C 0.572 176.621 176.300 -0.418 0.000 1.173 18 D CA -0.237 53.625 54.000 -0.229 0.000 0.882 18 D CB 0.924 41.687 40.800 -0.063 0.000 1.129 18 D HN 0.482 nan 8.370 nan 0.000 0.549 19 Q N 2.835 122.249 119.800 -0.643 0.000 2.364 19 Q HA 0.122 4.468 4.340 0.010 0.000 0.207 19 Q C 1.128 177.127 176.000 -0.001 0.000 0.970 19 Q CA 0.684 56.136 55.803 -0.585 0.000 0.888 19 Q CB -0.020 28.386 28.738 -0.553 0.000 0.951 19 Q HN 0.519 nan 8.270 nan 0.000 0.469 20 G N 1.276 110.065 108.800 -0.020 0.000 2.552 20 G HA2 -0.329 3.636 3.960 0.010 0.000 0.265 20 G HA3 -0.329 3.636 3.960 0.010 0.000 0.265 20 G C 0.179 175.077 174.900 -0.004 0.000 1.234 20 G CA 0.218 45.336 45.100 0.030 0.000 0.944 20 G HN 0.339 nan 8.290 nan 0.000 0.568 21 Q N -0.702 119.103 119.800 0.008 0.000 2.482 21 Q HA 0.105 4.451 4.340 0.010 0.000 0.209 21 Q C 1.374 177.382 176.000 0.013 0.000 0.961 21 Q CA 0.766 56.561 55.803 -0.014 0.000 0.945 21 Q CB -0.363 28.364 28.738 -0.019 0.000 1.012 21 Q HN 0.633 nan 8.270 nan 0.000 0.515 22 c N 0.416 119.053 118.600 0.062 0.000 2.401 22 c HA 0.608 5.184 4.570 0.010 0.000 0.365 22 c C 1.422 175.584 174.090 0.119 0.000 1.250 22 c CA -0.570 55.816 56.329 0.096 0.000 2.131 22 c CB 0.490 43.088 42.510 0.148 0.000 2.445 22 c HN 0.550 nan 8.230 nan 0.000 0.550 23 G N 3.762 112.641 108.800 0.132 0.000 3.316 23 G HA2 0.252 4.218 3.960 0.010 0.000 0.255 23 G HA3 0.252 4.218 3.960 0.010 0.000 0.255 23 G C 0.773 175.844 174.900 0.285 0.000 0.880 23 G CA 0.373 45.580 45.100 0.178 0.000 1.956 23 G HN 1.087 nan 8.290 nan 0.000 0.634 24 S N -1.112 114.710 115.700 0.204 0.000 2.575 24 S HA -0.044 4.432 4.470 0.010 0.000 0.237 24 S C 2.164 176.709 174.600 -0.092 0.000 0.975 24 S CA 0.217 58.414 58.200 -0.004 0.000 0.960 24 S CB -0.805 62.450 63.200 0.092 0.000 0.822 24 S HN 0.766 nan 8.310 nan 0.000 0.472 25 C N 1.499 120.865 119.300 0.109 0.000 2.403 25 C HA -0.105 4.361 4.460 0.010 0.000 0.277 25 C C 2.713 177.675 174.990 -0.047 0.000 1.248 25 C CA 0.703 59.755 59.018 0.057 0.000 1.762 25 C CB -2.075 25.718 27.740 0.087 0.000 2.014 25 C HN 0.873 nan 8.230 nan 0.000 0.486 26 W N 2.593 123.861 121.300 -0.054 0.000 2.338 26 W HA -0.057 4.590 4.660 -0.022 0.000 0.304 26 W C 2.224 178.645 176.519 -0.164 0.000 1.212 26 W CA 1.633 58.897 57.345 -0.136 0.000 1.264 26 W CB -1.603 27.769 29.460 -0.146 0.000 1.142 26 W HN 0.501 nan 8.180 nan 0.000 0.512 27 A N 0.711 122.877 122.820 -1.091 0.000 1.897 27 A HA -0.043 4.283 4.320 0.010 0.000 0.215 27 A C 1.897 179.083 177.584 -0.664 0.000 1.181 27 A CA 1.339 52.739 52.037 -1.061 0.000 0.620 27 A CB -1.368 16.736 19.000 -1.494 0.000 0.821 27 A HN 0.203 nan 8.150 nan 0.000 0.443 28 F N 0.138 119.816 119.950 -0.453 0.000 2.134 28 F HA -0.143 4.389 4.527 0.009 0.000 0.299 28 F C 2.974 178.637 175.800 -0.228 0.000 1.097 28 F CA 1.582 59.395 58.000 -0.313 0.000 1.264 28 F CB -0.448 38.379 39.000 -0.288 0.000 1.001 28 F HN 0.266 nan 8.300 nan 0.000 0.479 29 S N -0.078 115.575 115.700 -0.078 0.000 2.348 29 S HA -0.206 4.270 4.470 0.010 0.000 0.221 29 S C 2.326 176.896 174.600 -0.050 0.000 1.033 29 S CA 1.311 59.468 58.200 -0.072 0.000 1.010 29 S CB -0.626 62.513 63.200 -0.102 0.000 0.891 29 S HN 0.298 nan 8.310 nan 0.000 0.442 30 A N 1.771 124.507 122.820 -0.141 0.000 1.877 30 A HA 0.024 4.349 4.320 0.010 0.000 0.216 30 A C 2.144 179.749 177.584 0.035 0.000 1.186 30 A CA 1.492 53.454 52.037 -0.124 0.000 0.620 30 A CB -0.700 18.062 19.000 -0.397 0.000 0.822 30 A HN 0.571 nan 8.150 nan 0.000 0.443 31 I N -0.000 120.502 120.570 -0.114 0.000 2.252 31 I HA -0.158 4.018 4.170 0.010 0.000 0.245 31 I C 2.680 178.780 176.117 -0.028 0.000 1.102 31 I CA 1.460 62.699 61.300 -0.102 0.000 1.385 31 I CB -1.954 35.892 38.000 -0.257 0.000 1.064 31 I HN 0.359 nan 8.210 nan 0.000 0.414 32 G N 1.307 110.096 108.800 -0.020 0.000 2.418 32 G HA2 -0.324 3.642 3.960 0.010 0.000 0.217 32 G HA3 -0.324 3.642 3.960 0.010 0.000 0.217 32 G C 1.514 176.464 174.900 0.083 0.000 1.158 32 G CA 0.851 45.973 45.100 0.038 0.000 0.771 32 G HN 0.446 nan 8.290 nan 0.000 0.545 33 N N 0.564 119.333 118.700 0.114 0.000 2.069 33 N HA -0.142 4.603 4.740 0.010 0.000 0.191 33 N C 2.288 177.882 175.510 0.141 0.000 1.031 33 N CA 1.880 55.020 53.050 0.149 0.000 0.852 33 N CB -0.229 38.400 38.487 0.236 0.000 1.018 33 N HN 0.192 nan 8.380 nan 0.000 0.423 34 V N 1.644 121.651 119.914 0.155 0.000 2.332 34 V HA -0.198 3.927 4.120 0.010 0.000 0.248 34 V C 2.259 178.447 176.094 0.157 0.000 1.055 34 V CA 1.776 64.156 62.300 0.133 0.000 1.038 34 V CB -0.685 31.198 31.823 0.101 0.000 0.651 34 V HN 0.354 nan 8.190 nan 0.000 0.450 35 E N -0.633 119.641 120.200 0.123 0.000 2.070 35 E HA -0.271 4.085 4.350 0.010 0.000 0.197 35 E C 2.276 179.014 176.600 0.231 0.000 1.004 35 E CA 1.991 58.490 56.400 0.164 0.000 0.805 35 E CB -0.342 29.419 29.700 0.102 0.000 0.744 35 E HN 0.641 nan 8.360 nan 0.000 0.451 36 C N 0.850 120.246 119.300 0.161 0.000 2.453 36 C HA -0.082 4.384 4.460 0.010 0.000 0.277 36 C C 2.609 177.674 174.990 0.126 0.000 1.262 36 C CA 0.285 59.378 59.018 0.126 0.000 1.718 36 C CB -0.658 27.107 27.740 0.041 0.000 2.031 36 C HN 0.444 nan 8.230 nan 0.000 0.480 37 Q N -0.417 119.455 119.800 0.121 0.000 2.124 37 Q HA -0.187 4.159 4.340 0.010 0.000 0.202 37 Q C 2.064 178.172 176.000 0.180 0.000 0.977 37 Q CA 1.342 57.205 55.803 0.100 0.000 0.850 37 Q CB -0.626 28.175 28.738 0.106 0.000 0.901 37 Q HN 0.888 nan 8.270 nan 0.000 0.429 38 W N 0.443 121.792 121.300 0.081 0.000 2.355 38 W HA -0.259 4.403 4.660 0.004 0.000 0.309 38 W C 1.942 178.575 176.519 0.190 0.000 1.206 38 W CA 1.199 58.626 57.345 0.135 0.000 1.284 38 W CB -0.597 28.922 29.460 0.100 0.000 1.145 38 W HN 0.153 nan 8.180 nan 0.000 0.502 39 F N 1.467 121.479 119.950 0.104 0.000 2.095 39 F HA -0.253 4.277 4.527 0.006 0.000 0.298 39 F C 2.239 177.966 175.800 -0.122 0.000 1.104 39 F CA 2.226 60.210 58.000 -0.026 0.000 1.232 39 F CB -0.747 38.280 39.000 0.046 0.000 0.987 39 F HN -0.262 nan 8.300 nan 0.000 0.475 40 L N -0.021 121.097 121.223 -0.175 0.000 2.465 40 L HA -0.056 4.289 4.340 0.010 0.000 0.224 40 L C 2.387 179.056 176.870 -0.334 0.000 1.145 40 L CA 0.631 55.286 54.840 -0.309 0.000 0.834 40 L CB -0.848 41.064 42.059 -0.244 0.000 0.944 40 L HN 0.258 nan 8.230 nan 0.000 0.451 41 A N -0.200 122.431 122.820 -0.316 0.000 2.235 41 A HA 0.282 4.607 4.320 0.010 0.000 0.208 41 A C 1.664 178.865 177.584 -0.640 0.000 1.172 41 A CA 0.754 52.574 52.037 -0.362 0.000 0.786 41 A CB -0.413 18.460 19.000 -0.213 0.000 0.804 41 A HN 0.499 nan 8.150 nan 0.000 0.479 42 G N -1.143 107.226 108.800 -0.719 0.000 2.130 42 G HA2 -0.159 3.807 3.960 0.010 0.000 0.216 42 G HA3 -0.159 3.807 3.960 0.010 0.000 0.216 42 G C -0.112 174.283 174.900 -0.842 0.000 0.999 42 G CA 0.111 44.770 45.100 -0.734 0.000 0.686 42 G HN 0.667 nan 8.290 nan 0.000 0.515 43 H N -0.090 118.616 119.070 -0.606 0.000 2.567 43 H HA 0.474 5.035 4.556 0.008 0.000 0.345 43 H C -2.336 172.879 175.328 -0.188 0.000 1.169 43 H CA -1.908 53.818 56.048 -0.537 0.000 1.227 43 H CB 1.348 30.332 29.762 -1.297 0.000 1.607 43 H HN 0.055 nan 8.280 nan 0.000 0.534 44 P HA -0.055 nan 4.420 nan 0.000 0.268 44 P C -0.041 177.525 177.300 0.443 0.000 1.205 44 P CA -0.442 62.842 63.100 0.307 0.000 0.771 44 P CB 0.531 32.380 31.700 0.248 0.000 0.858 45 L N 3.815 125.303 121.223 0.442 0.000 2.530 45 L HA 0.153 4.499 4.340 0.010 0.000 0.273 45 L C -0.283 176.724 176.870 0.229 0.000 1.141 45 L CA 1.396 56.404 54.840 0.281 0.000 0.905 45 L CB -0.672 41.352 42.059 -0.058 0.000 1.202 45 L HN 0.316 nan 8.230 nan 0.000 0.473 46 T N 4.416 119.130 114.554 0.267 0.000 2.841 46 T HA 0.401 4.756 4.350 0.010 0.000 0.283 46 T C -0.356 174.410 174.700 0.109 0.000 1.000 46 T CA -0.766 61.446 62.100 0.187 0.000 0.977 46 T CB 0.909 69.905 68.868 0.214 0.000 0.979 46 T HN 0.454 nan 8.240 nan 0.000 0.446 47 N N 3.315 122.059 118.700 0.074 0.000 2.442 47 N HA 0.341 5.086 4.740 0.010 0.000 0.265 47 N C -0.553 174.965 175.510 0.015 0.000 1.138 47 N CA -0.048 53.028 53.050 0.043 0.000 0.956 47 N CB 0.667 39.182 38.487 0.046 0.000 1.067 47 N HN 0.494 nan 8.380 nan 0.000 0.474 48 L N 0.070 121.280 121.223 -0.022 0.000 2.304 48 L HA 0.428 4.774 4.340 0.010 0.000 0.268 48 L C 0.740 177.553 176.870 -0.096 0.000 1.010 48 L CA -0.932 53.872 54.840 -0.060 0.000 0.813 48 L CB 1.509 43.511 42.059 -0.095 0.000 1.315 48 L HN 0.337 nan 8.230 nan 0.000 0.445 49 S N -0.283 115.354 115.700 -0.106 0.000 2.404 49 S HA 0.167 4.643 4.470 0.010 0.000 0.309 49 S C 0.554 174.974 174.600 -0.299 0.000 1.076 49 S CA -0.539 57.565 58.200 -0.160 0.000 1.095 49 S CB 0.624 63.772 63.200 -0.087 0.000 0.972 49 S HN 0.606 nan 8.310 nan 0.000 0.484 50 E N 2.979 122.922 120.200 -0.428 0.000 2.153 50 E HA -0.138 4.218 4.350 0.010 0.000 0.194 50 E C 1.838 178.164 176.600 -0.458 0.000 0.988 50 E CA 0.958 56.992 56.400 -0.610 0.000 0.811 50 E CB -0.084 28.940 29.700 -1.128 0.000 0.746 50 E HN 0.671 nan 8.360 nan 0.000 0.466 51 Q N 0.209 119.802 119.800 -0.345 0.000 2.170 51 Q HA -0.124 4.221 4.340 0.010 0.000 0.203 51 Q C 1.999 177.546 176.000 -0.756 0.000 0.976 51 Q CA 1.457 56.991 55.803 -0.448 0.000 0.858 51 Q CB -0.213 28.273 28.738 -0.420 0.000 0.907 51 Q HN 0.410 nan 8.270 nan 0.000 0.433 52 M N -0.796 118.286 119.600 -0.863 0.000 2.073 52 M HA -0.252 4.234 4.480 0.010 0.000 0.258 52 M C 1.590 177.666 176.300 -0.373 0.000 1.070 52 M CA 1.731 56.686 55.300 -0.574 0.000 1.103 52 M CB -0.166 32.343 32.600 -0.151 0.000 1.321 52 M HN 0.363 nan 8.290 nan 0.000 0.405 53 L N -0.571 120.419 121.223 -0.389 0.000 2.005 53 L HA -0.193 4.153 4.340 0.010 0.000 0.207 53 L C 2.419 179.115 176.870 -0.290 0.000 1.072 53 L CA 1.024 55.619 54.840 -0.408 0.000 0.744 53 L CB -0.798 41.003 42.059 -0.429 0.000 0.895 53 L HN 0.205 nan 8.230 nan 0.000 0.433 54 V N -0.944 118.775 119.914 -0.325 0.000 2.332 54 V HA -0.277 3.849 4.120 0.010 0.000 0.248 54 V C 2.476 178.529 176.094 -0.069 0.000 1.055 54 V CA 2.172 64.398 62.300 -0.125 0.000 1.038 54 V CB -0.395 31.339 31.823 -0.148 0.000 0.651 54 V HN 0.366 nan 8.190 nan 0.000 0.450 55 S N -1.858 113.754 115.700 -0.146 0.000 2.439 55 S HA -0.081 4.394 4.470 0.010 0.000 0.224 55 S C 1.735 176.298 174.600 -0.063 0.000 1.029 55 S CA 1.283 59.444 58.200 -0.065 0.000 0.946 55 S CB -0.062 63.141 63.200 0.004 0.000 0.797 55 S HN 0.662 nan 8.310 nan 0.000 0.504 56 c N 0.767 119.276 118.600 -0.151 0.000 2.935 56 c HA 0.248 4.824 4.570 0.010 0.000 0.308 56 c C 0.805 174.613 174.090 -0.470 0.000 1.263 56 c CA -0.881 55.383 56.329 -0.107 0.000 1.738 56 c CB -0.588 42.017 42.510 0.157 0.000 2.237 56 c HN 0.466 nan 8.230 nan 0.000 0.600 57 D N 1.703 121.541 120.400 -0.937 0.000 2.435 57 D HA 0.074 4.719 4.640 0.010 0.000 0.230 57 D C 1.014 176.971 176.300 -0.571 0.000 1.215 57 D CA 0.300 53.453 54.000 -1.411 0.000 0.947 57 D CB 0.371 40.430 40.800 -1.235 0.000 1.048 57 D HN 0.116 nan 8.370 nan 0.000 0.512 58 K N 1.649 121.852 120.400 -0.328 0.000 2.487 58 K HA -0.013 4.312 4.320 0.010 0.000 0.192 58 K C 1.568 178.097 176.600 -0.117 0.000 1.027 58 K CA 0.362 56.567 56.287 -0.137 0.000 1.054 58 K CB -0.296 32.196 32.500 -0.014 0.000 0.824 58 K HN 0.526 nan 8.250 nan 0.000 0.510 59 T N -2.011 112.460 114.554 -0.138 0.000 3.113 59 T HA 0.041 4.397 4.350 0.010 0.000 0.256 59 T C 0.427 174.984 174.700 -0.238 0.000 1.131 59 T CA 0.121 62.154 62.100 -0.112 0.000 1.074 59 T CB 0.273 69.139 68.868 -0.003 0.000 0.944 59 T HN -0.083 nan 8.240 nan 0.000 0.516 60 D N 0.567 120.748 120.400 -0.366 0.000 2.525 60 D HA 0.477 5.122 4.640 0.010 0.000 0.249 60 D C -0.347 175.694 176.300 -0.432 0.000 1.072 60 D CA -0.681 52.959 54.000 -0.600 0.000 1.067 60 D CB 2.104 42.194 40.800 -1.184 0.000 1.282 60 D HN 0.070 nan 8.370 nan 0.000 0.587 61 S N -0.295 115.124 115.700 -0.469 0.000 2.661 61 S HA 0.441 4.917 4.470 0.010 0.000 0.245 61 S C 0.823 175.389 174.600 -0.056 0.000 1.117 61 S CA -0.088 57.981 58.200 -0.218 0.000 1.091 61 S CB 0.573 63.651 63.200 -0.204 0.000 0.887 61 S HN 0.769 nan 8.310 nan 0.000 0.491 62 G N 1.440 110.295 108.800 0.091 0.000 2.622 62 G HA2 -0.380 3.586 3.960 0.010 0.000 0.307 62 G HA3 -0.380 3.586 3.960 0.010 0.000 0.307 62 G C 0.941 176.024 174.900 0.305 0.000 1.226 62 G CA 0.438 45.675 45.100 0.228 0.000 0.997 62 G HN 0.547 nan 8.290 nan 0.000 0.551 63 c N 1.210 119.907 118.600 0.162 0.000 2.539 63 c HA 0.426 5.002 4.570 0.010 0.000 0.271 63 c C 2.656 176.822 174.090 0.126 0.000 1.412 63 c CA 1.109 57.530 56.329 0.153 0.000 1.729 63 c CB -1.135 41.422 42.510 0.080 0.000 1.739 63 c HN 0.567 nan 8.230 nan 0.000 0.570 64 S N 0.080 115.831 115.700 0.086 0.000 2.577 64 S HA 0.457 4.933 4.470 0.010 0.000 0.219 64 S C 0.847 175.445 174.600 -0.002 0.000 0.962 64 S CA 0.738 58.956 58.200 0.030 0.000 0.921 64 S CB 0.108 63.299 63.200 -0.014 0.000 0.789 64 S HN 0.881 nan 8.310 nan 0.000 0.497 65 G N -0.338 108.484 108.800 0.037 0.000 2.479 65 G HA2 0.407 4.372 3.960 0.010 0.000 0.686 65 G HA3 0.407 4.372 3.960 0.010 0.000 0.686 65 G C -0.472 173.966 174.900 -0.769 0.000 1.295 65 G CA -0.544 44.486 45.100 -0.117 0.000 0.922 65 G HN 0.792 nan 8.290 nan 0.000 0.582 66 G N -1.617 106.550 108.800 -1.056 0.000 2.441 66 G HA2 0.670 4.636 3.960 0.010 0.000 0.294 66 G HA3 0.670 4.636 3.960 0.010 0.000 0.294 66 G C -1.558 172.967 174.900 -0.625 0.000 1.393 66 G CA -0.531 43.749 45.100 -1.367 0.000 0.796 66 G HN 1.219 nan 8.290 nan 0.000 0.494 67 L N 0.926 121.858 121.223 -0.485 0.000 2.333 67 L HA 0.347 4.693 4.340 0.010 0.000 0.280 67 L C 1.267 178.020 176.870 -0.194 0.000 1.004 67 L CA -0.949 53.748 54.840 -0.239 0.000 0.820 67 L CB 1.992 43.926 42.059 -0.209 0.000 1.247 67 L HN 0.589 nan 8.230 nan 0.000 0.416 68 M N 1.364 120.856 119.600 -0.180 0.000 2.108 68 M HA -0.162 4.324 4.480 0.010 0.000 0.261 68 M C 1.730 177.651 176.300 -0.632 0.000 1.066 68 M CA 1.762 56.806 55.300 -0.428 0.000 1.107 68 M CB -0.512 31.852 32.600 -0.393 0.000 1.356 68 M HN 0.553 nan 8.290 nan 0.000 0.406 69 N N 0.242 118.751 118.700 -0.319 0.000 2.188 69 N HA -0.107 4.638 4.740 0.010 0.000 0.184 69 N C 1.374 176.742 175.510 -0.237 0.000 1.018 69 N CA 1.050 53.937 53.050 -0.273 0.000 0.858 69 N CB -0.625 37.815 38.487 -0.079 0.000 0.989 69 N HN 0.382 nan 8.380 nan 0.000 0.426 70 N N 1.268 119.861 118.700 -0.178 0.000 2.120 70 N HA -0.064 4.682 4.740 0.010 0.000 0.188 70 N C 1.668 177.146 175.510 -0.054 0.000 1.024 70 N CA 1.228 54.213 53.050 -0.108 0.000 0.852 70 N CB -0.486 37.907 38.487 -0.157 0.000 1.003 70 N HN 0.239 nan 8.380 nan 0.000 0.424 71 A N 0.367 123.113 122.820 -0.122 0.000 1.877 71 A HA -0.091 4.234 4.320 0.010 0.000 0.216 71 A C 1.858 179.493 177.584 0.085 0.000 1.186 71 A CA 1.070 53.104 52.037 -0.004 0.000 0.620 71 A CB -0.847 18.127 19.000 -0.044 0.000 0.822 71 A HN 0.169 nan 8.150 nan 0.000 0.443 72 F N 0.362 120.303 119.950 -0.015 0.000 2.134 72 F HA -0.099 4.099 4.527 -0.549 0.000 0.299 72 F C 2.403 178.208 175.800 0.008 0.000 1.097 72 F CA 1.316 59.286 58.000 -0.051 0.000 1.264 72 F CB -0.918 37.934 39.000 -0.247 0.000 1.001 72 F HN 0.340 nan 8.300 nan 0.000 0.479 73 E N -1.326 118.969 120.200 0.159 0.000 2.106 73 E HA -0.256 4.100 4.350 0.010 0.000 0.192 73 E C 2.032 178.728 176.600 0.160 0.000 0.984 73 E CA 1.240 57.738 56.400 0.163 0.000 0.806 73 E CB -0.511 29.268 29.700 0.133 0.000 0.750 73 E HN 0.564 nan 8.360 nan 0.000 0.458 74 W N 1.549 122.859 121.300 0.017 0.000 2.358 74 W HA -0.150 4.500 4.660 -0.017 0.000 0.303 74 W C 1.741 178.271 176.519 0.017 0.000 1.208 74 W CA 1.296 58.649 57.345 0.012 0.000 1.274 74 W CB -0.159 29.302 29.460 0.002 0.000 1.138 74 W HN -0.075 nan 8.180 nan 0.000 0.515 75 I N -0.014 120.657 120.570 0.167 0.000 2.163 75 I HA -0.359 3.817 4.170 0.010 0.000 0.243 75 I C 2.158 178.141 176.117 -0.223 0.000 1.085 75 I CA 1.630 62.876 61.300 -0.091 0.000 1.347 75 I CB -0.967 37.108 38.000 0.125 0.000 1.044 75 I HN -0.135 nan 8.210 nan 0.000 0.408 76 V N -0.147 119.719 119.914 -0.081 0.000 2.323 76 V HA -0.224 3.902 4.120 0.010 0.000 0.244 76 V C 1.896 177.914 176.094 -0.127 0.000 1.041 76 V CA 1.419 63.673 62.300 -0.075 0.000 1.025 76 V CB -0.533 31.299 31.823 0.015 0.000 0.656 76 V HN 0.405 nan 8.190 nan 0.000 0.451 77 Q N 0.958 120.678 119.800 -0.132 0.000 2.259 77 Q HA 0.152 4.498 4.340 0.010 0.000 0.228 77 Q C 1.127 177.001 176.000 -0.211 0.000 0.909 77 Q CA 0.771 56.501 55.803 -0.122 0.000 0.948 77 Q CB -0.250 28.458 28.738 -0.050 0.000 1.041 77 Q HN 0.508 nan 8.270 nan 0.000 0.445 78 G N -1.612 107.088 108.800 -0.167 0.000 3.274 78 G HA2 0.446 4.412 3.960 0.010 0.000 0.250 78 G HA3 0.446 4.412 3.960 0.010 0.000 0.250 78 G C -0.027 174.772 174.900 -0.169 0.000 1.024 78 G CA 0.201 45.224 45.100 -0.127 0.000 0.840 78 G HN 0.440 nan 8.290 nan 0.000 0.522 79 A N 0.363 123.038 122.820 -0.242 0.000 2.327 79 A HA 0.677 5.003 4.320 0.010 0.000 0.283 79 A C -0.654 176.679 177.584 -0.418 0.000 1.127 79 A CA -0.220 51.614 52.037 -0.337 0.000 0.810 79 A CB 1.287 20.046 19.000 -0.402 0.000 1.066 79 A HN 0.364 nan 8.150 nan 0.000 0.492 80 V N 3.517 123.178 119.914 -0.422 0.000 2.443 80 V HA 0.272 4.398 4.120 0.010 0.000 0.293 80 V C -1.013 174.872 176.094 -0.347 0.000 1.021 80 V CA -0.550 61.529 62.300 -0.368 0.000 0.848 80 V CB 0.587 32.265 31.823 -0.241 0.000 0.998 80 V HN 0.764 nan 8.190 nan 0.000 0.424 81 Y N 2.052 122.324 120.300 -0.047 0.000 2.357 81 Y HA 0.340 4.900 4.550 0.016 0.000 0.340 81 Y C 1.585 177.458 175.900 -0.046 0.000 1.260 81 Y CA -0.472 57.617 58.100 -0.019 0.000 1.425 81 Y CB 0.318 38.814 38.460 0.059 0.000 1.326 81 Y HN 0.773 nan 8.280 nan 0.000 0.580 82 T N -1.797 112.857 114.554 0.167 0.000 2.932 82 T HA 0.022 4.378 4.350 0.010 0.000 0.312 82 T C 1.092 175.854 174.700 0.104 0.000 1.071 82 T CA -0.399 61.755 62.100 0.090 0.000 1.128 82 T CB 0.891 69.810 68.868 0.086 0.000 0.984 82 T HN 0.756 nan 8.240 nan 0.000 0.549 83 E N 1.248 121.483 120.200 0.060 0.000 2.070 83 E HA -0.201 4.154 4.350 0.010 0.000 0.197 83 E C 1.500 178.159 176.600 0.098 0.000 1.004 83 E CA 1.911 58.349 56.400 0.063 0.000 0.805 83 E CB -0.489 29.236 29.700 0.041 0.000 0.744 83 E HN 0.762 nan 8.360 nan 0.000 0.451 84 D N -0.733 119.720 120.400 0.088 0.000 2.182 84 D HA -0.127 4.519 4.640 0.010 0.000 0.201 84 D C 1.918 178.277 176.300 0.099 0.000 0.986 84 D CA 1.619 55.671 54.000 0.086 0.000 0.847 84 D CB -0.365 40.478 40.800 0.071 0.000 0.942 84 D HN 0.340 nan 8.370 nan 0.000 0.467 85 S N -1.863 113.909 115.700 0.119 0.000 2.524 85 S HA -0.027 4.449 4.470 0.010 0.000 0.216 85 S C 0.699 175.436 174.600 0.228 0.000 0.987 85 S CA -0.274 58.007 58.200 0.135 0.000 0.909 85 S CB 0.039 63.310 63.200 0.118 0.000 0.781 85 S HN 0.390 nan 8.310 nan 0.000 0.521 86 Y N 2.335 122.663 120.300 0.046 0.000 2.580 86 Y HA 0.348 4.906 4.550 0.014 0.000 0.305 86 Y C -2.934 172.961 175.900 -0.009 0.000 1.069 86 Y CA -2.445 55.625 58.100 -0.050 0.000 1.193 86 Y CB 1.289 39.548 38.460 -0.334 0.000 1.126 86 Y HN 0.190 nan 8.280 nan 0.000 0.610 87 P HA -0.018 nan 4.420 nan 0.000 0.272 87 P C -0.187 177.218 177.300 0.176 0.000 1.230 87 P CA 0.217 63.423 63.100 0.176 0.000 0.788 87 P CB 1.423 33.207 31.700 0.139 0.000 0.949 88 Y N 1.775 122.087 120.300 0.022 0.000 2.360 88 Y HA -0.099 4.457 4.550 0.009 0.000 0.433 88 Y C 1.692 177.613 175.900 0.034 0.000 1.305 88 Y CA 1.308 59.409 58.100 0.003 0.000 1.980 88 Y CB 0.038 38.526 38.460 0.047 0.000 1.700 88 Y HN 0.565 nan 8.280 nan 0.000 0.700 89 E N -1.782 118.389 120.200 -0.049 0.000 4.304 89 E HA -0.170 4.186 4.350 0.010 0.000 0.400 89 E C 0.806 177.389 176.600 -0.028 0.000 0.572 89 E CA 1.204 57.585 56.400 -0.032 0.000 1.465 89 E CB -1.884 27.795 29.700 -0.036 0.000 1.881 89 E HN 1.221 nan 8.360 nan 0.000 0.353 90 G N 0.355 109.136 108.800 -0.030 0.000 2.184 90 G HA2 -0.221 3.745 3.960 0.010 0.000 0.206 90 G HA3 -0.221 3.745 3.960 0.010 0.000 0.206 90 G C 0.124 175.015 174.900 -0.014 0.000 0.995 90 G CA 0.335 45.428 45.100 -0.012 0.000 0.651 90 G HN 0.434 nan 8.290 nan 0.000 0.511 91 I N -1.051 119.500 120.570 -0.033 0.000 2.603 91 I HA 0.854 5.030 4.170 0.010 0.000 0.300 91 I C 0.173 176.264 176.117 -0.044 0.000 1.017 91 I CA -1.717 59.566 61.300 -0.028 0.000 1.098 91 I CB 2.145 40.130 38.000 -0.026 0.000 1.279 91 I HN 0.079 nan 8.210 nan 0.000 0.437 92 S N 4.958 120.643 115.700 -0.025 0.000 2.404 92 S HA 0.627 5.103 4.470 0.010 0.000 0.309 92 S C -2.226 172.362 174.600 -0.020 0.000 1.076 92 S CA -1.152 57.030 58.200 -0.030 0.000 1.095 92 S CB -0.242 62.957 63.200 -0.003 0.000 0.972 92 S HN 0.575 nan 8.310 nan 0.000 0.484 93 P HA 0.317 nan 4.420 nan 0.000 0.272 93 P C -2.650 174.670 177.300 0.032 0.000 1.240 93 P CA -1.303 61.801 63.100 0.007 0.000 0.791 93 P CB -0.421 31.287 31.700 0.013 0.000 0.978 94 P HA -0.029 nan 4.420 nan 0.000 0.266 94 P C -0.111 177.247 177.300 0.097 0.000 1.195 94 P CA -0.136 62.995 63.100 0.052 0.000 0.768 94 P CB 0.140 31.863 31.700 0.039 0.000 0.838 95 c N 3.786 122.453 118.600 0.113 0.000 2.596 95 c HA 0.098 4.673 4.570 0.010 0.000 0.414 95 c C 0.334 174.527 174.090 0.172 0.000 1.396 95 c CA 0.518 56.960 56.329 0.187 0.000 1.698 95 c CB -1.439 41.175 42.510 0.173 0.000 2.572 95 c HN 0.552 nan 8.230 nan 0.000 0.604 96 T N 5.230 119.908 114.554 0.206 0.000 2.743 96 T HA 0.301 4.656 4.350 0.010 0.000 0.292 96 T C 1.024 175.820 174.700 0.160 0.000 0.972 96 T CA 0.031 62.183 62.100 0.086 0.000 0.967 96 T CB 0.970 69.798 68.868 -0.067 0.000 0.926 96 T HN 0.858 nan 8.240 nan 0.000 0.459 97 T N -0.548 114.055 114.554 0.081 0.000 3.163 97 T HA 0.362 4.718 4.350 0.010 0.000 0.252 97 T C 0.668 175.371 174.700 0.005 0.000 1.056 97 T CA -0.378 61.789 62.100 0.111 0.000 0.947 97 T CB -0.183 68.750 68.868 0.109 0.000 1.016 97 T HN 0.602 nan 8.240 nan 0.000 0.554 98 S N -1.346 114.252 115.700 -0.170 0.000 2.643 98 S HA 0.647 5.123 4.470 0.010 0.000 0.270 98 S C 0.621 174.827 174.600 -0.658 0.000 1.166 98 S CA -0.231 57.796 58.200 -0.289 0.000 0.815 98 S CB 1.026 64.125 63.200 -0.169 0.000 1.139 98 S HN 1.225 nan 8.310 nan 0.000 0.472 99 G N 0.665 109.135 108.800 -0.551 0.000 2.136 99 G HA2 -0.084 3.881 3.960 0.010 0.000 0.242 99 G HA3 -0.084 3.881 3.960 0.010 0.000 0.242 99 G C -0.192 174.259 174.900 -0.748 0.000 0.989 99 G CA 0.415 45.159 45.100 -0.594 0.000 0.682 99 G HN 1.078 nan 8.290 nan 0.000 0.522 100 H N -0.544 118.313 119.070 -0.355 0.000 2.797 100 H HA 0.697 5.260 4.556 0.012 0.000 0.372 100 H C -0.516 174.656 175.328 -0.260 0.000 1.168 100 H CA -0.041 55.750 56.048 -0.428 0.000 1.163 100 H CB 1.752 30.969 29.762 -0.909 0.000 1.778 100 H HN 0.114 nan 8.280 nan 0.000 0.551 101 T N 1.428 116.017 114.554 0.057 0.000 2.792 101 T HA 0.169 4.525 4.350 0.010 0.000 0.280 101 T C 0.092 174.976 174.700 0.307 0.000 0.990 101 T CA -0.624 61.564 62.100 0.147 0.000 0.960 101 T CB 1.932 70.853 68.868 0.089 0.000 0.939 101 T HN 0.374 nan 8.240 nan 0.000 0.439 102 V N 3.962 124.043 119.914 0.278 0.000 2.529 102 V HA 0.572 4.698 4.120 0.010 0.000 0.292 102 V C 0.669 176.755 176.094 -0.013 0.000 1.028 102 V CA 0.393 62.771 62.300 0.130 0.000 1.074 102 V CB 0.066 31.896 31.823 0.013 0.000 0.958 102 V HN 0.985 nan 8.190 nan 0.000 0.481 106 T N -0.758 113.388 114.554 -0.679 0.000 2.900 106 T HA 0.804 5.159 4.350 0.010 0.000 0.295 106 T C -0.214 174.483 174.700 -0.004 0.000 1.044 106 T CA -0.107 61.866 62.100 -0.212 0.000 0.995 106 T CB 1.204 70.020 68.868 -0.087 0.000 1.072 106 T HN 1.888 nan 8.240 nan 0.000 0.473 107 I N -0.714 119.853 120.570 -0.006 0.000 2.892 107 I HA 0.716 4.892 4.170 0.010 0.000 0.306 107 I C 0.744 176.880 176.117 0.030 0.000 1.078 107 I CA -1.065 60.261 61.300 0.043 0.000 1.032 107 I CB 2.541 40.559 38.000 0.030 0.000 1.229 107 I HN 0.810 nan 8.210 nan 0.000 0.435 108 T N -0.122 114.456 114.554 0.039 0.000 2.990 108 T HA 0.651 5.007 4.350 0.010 0.000 0.250 108 T C 0.682 175.399 174.700 0.030 0.000 1.041 108 T CA 0.260 62.378 62.100 0.029 0.000 1.010 108 T CB 0.227 69.113 68.868 0.030 0.000 1.003 108 T HN 1.231 nan 8.240 nan 0.000 0.499 109 G N 0.656 109.478 108.800 0.036 0.000 2.356 109 G HA2 0.487 4.453 3.960 0.010 0.000 0.281 109 G HA3 0.487 4.453 3.960 0.010 0.000 0.281 109 G C -1.852 173.082 174.900 0.057 0.000 1.246 109 G CA -0.404 44.731 45.100 0.058 0.000 0.889 109 G HN 0.852 nan 8.290 nan 0.000 0.486 110 H N -1.893 117.131 119.070 -0.077 0.000 3.014 110 H HA 0.712 5.592 4.556 0.539 0.000 0.337 110 H C -1.436 173.836 175.328 -0.094 0.000 1.320 110 H CA -0.399 55.544 56.048 -0.176 0.000 1.128 110 H CB 1.361 30.962 29.762 -0.269 0.000 1.862 110 H HN 1.399 nan 8.280 nan 0.000 0.536 111 V N -0.772 119.017 119.914 -0.208 0.000 2.680 111 V HA 0.557 4.683 4.120 0.010 0.000 0.309 111 V C -0.312 175.693 176.094 -0.150 0.000 1.052 111 V CA -0.932 61.231 62.300 -0.227 0.000 0.908 111 V CB 1.920 33.647 31.823 -0.160 0.000 1.001 111 V HN 0.811 nan 8.190 nan 0.000 0.431 112 E N 4.726 124.849 120.200 -0.127 0.000 2.109 112 E HA 0.467 4.822 4.350 0.010 0.000 0.278 112 E C -0.988 175.531 176.600 -0.136 0.000 0.954 112 E CA -0.734 55.627 56.400 -0.065 0.000 0.779 112 E CB 1.680 31.386 29.700 0.010 0.000 1.093 112 E HN 0.485 nan 8.360 nan 0.000 0.401 113 L N 3.779 124.887 121.223 -0.191 0.000 2.439 113 L HA 0.377 4.723 4.340 0.010 0.000 0.261 113 L C -1.845 174.962 176.870 -0.106 0.000 1.153 113 L CA -2.037 52.673 54.840 -0.216 0.000 0.808 113 L CB -0.513 41.353 42.059 -0.321 0.000 1.126 113 L HN 0.316 nan 8.230 nan 0.000 0.460 114 P HA 0.085 nan 4.420 nan 0.000 0.270 114 P C -0.715 176.576 177.300 -0.015 0.000 1.223 114 P CA -0.236 62.849 63.100 -0.025 0.000 0.785 114 P CB 0.295 31.995 31.700 0.001 0.000 0.923 115 Q N 1.331 121.129 119.800 -0.003 0.000 3.181 115 Q HA 0.182 4.528 4.340 0.010 0.000 0.293 115 Q C -0.467 175.549 176.000 0.027 0.000 1.406 115 Q CA 0.273 56.079 55.803 0.006 0.000 1.026 115 Q CB -0.186 28.554 28.738 0.004 0.000 1.630 115 Q HN 0.318 nan 8.270 nan 0.000 0.553 116 D N 0.473 120.899 120.400 0.043 0.000 2.738 116 D HA 0.041 4.687 4.640 0.010 0.000 0.218 116 D C 0.113 176.479 176.300 0.109 0.000 1.345 116 D CA -0.170 53.869 54.000 0.065 0.000 0.943 116 D CB 1.166 41.995 40.800 0.049 0.000 1.514 116 D HN 0.191 nan 8.370 nan 0.000 0.585 117 E N 1.756 122.051 120.200 0.159 0.000 2.085 117 E HA -0.180 4.175 4.350 0.010 0.000 0.194 117 E C 1.796 178.520 176.600 0.206 0.000 0.994 117 E CA 1.457 58.038 56.400 0.302 0.000 0.801 117 E CB 0.209 30.122 29.700 0.356 0.000 0.743 117 E HN 0.544 nan 8.360 nan 0.000 0.453 118 A N 1.188 124.051 122.820 0.071 0.000 1.930 118 A HA -0.230 4.095 4.320 0.010 0.000 0.217 118 A C 2.038 179.645 177.584 0.039 0.000 1.175 118 A CA 1.280 53.312 52.037 -0.008 0.000 0.627 118 A CB -0.347 18.640 19.000 -0.021 0.000 0.815 118 A HN 0.180 nan 8.150 nan 0.000 0.443 119 Q N -0.531 119.316 119.800 0.078 0.000 2.119 119 Q HA -0.065 4.280 4.340 0.010 0.000 0.201 119 Q C 1.990 178.088 176.000 0.162 0.000 0.972 119 Q CA 1.355 57.221 55.803 0.104 0.000 0.847 119 Q CB -0.318 28.468 28.738 0.081 0.000 0.903 119 Q HN 0.738 nan 8.270 nan 0.000 0.433 120 I N 0.902 121.577 120.570 0.174 0.000 2.179 120 I HA -0.291 3.885 4.170 0.010 0.000 0.242 120 I C 2.483 178.812 176.117 0.353 0.000 1.088 120 I CA 1.086 62.519 61.300 0.222 0.000 1.357 120 I CB -0.451 37.637 38.000 0.146 0.000 1.051 120 I HN 0.152 nan 8.210 nan 0.000 0.409 121 A N 0.749 123.758 122.820 0.315 0.000 1.908 121 A HA -0.193 4.133 4.320 0.010 0.000 0.218 121 A C 2.548 180.209 177.584 0.127 0.000 1.181 121 A CA 1.970 54.044 52.037 0.062 0.000 0.627 121 A CB -0.913 17.670 19.000 -0.694 0.000 0.818 121 A HN 0.445 nan 8.150 nan 0.000 0.445 122 A N -1.718 121.174 122.820 0.121 0.000 1.902 122 A HA -0.186 4.140 4.320 0.010 0.000 0.217 122 A C 2.018 179.751 177.584 0.248 0.000 1.181 122 A CA 1.531 53.664 52.037 0.159 0.000 0.623 122 A CB -0.895 18.177 19.000 0.119 0.000 0.818 122 A HN 0.839 nan 8.150 nan 0.000 0.443 123 W N 0.224 121.599 121.300 0.125 0.000 2.379 123 W HA -0.121 4.569 4.660 0.050 0.000 0.307 123 W C 1.945 178.580 176.519 0.192 0.000 1.200 123 W CA 1.681 59.102 57.345 0.128 0.000 1.297 123 W CB -0.184 29.333 29.460 0.095 0.000 1.140 123 W HN 0.313 nan 8.180 nan 0.000 0.507 124 L N 0.913 122.509 121.223 0.622 0.000 2.083 124 L HA -0.132 4.214 4.340 0.010 0.000 0.209 124 L C 2.417 179.649 176.870 0.602 0.000 1.083 124 L CA 2.068 57.280 54.840 0.621 0.000 0.752 124 L CB -0.825 41.642 42.059 0.680 0.000 0.899 124 L HN 0.050 nan 8.230 nan 0.000 0.433 125 A N -1.050 122.065 122.820 0.491 0.000 1.972 125 A HA -0.133 4.193 4.320 0.010 0.000 0.219 125 A C 2.105 179.890 177.584 0.334 0.000 1.169 125 A CA 2.037 54.307 52.037 0.388 0.000 0.635 125 A CB -0.591 18.585 19.000 0.294 0.000 0.810 125 A HN 0.367 nan 8.150 nan 0.000 0.446 126 V N -0.243 119.783 119.914 0.188 0.000 2.581 126 V HA -0.032 4.094 4.120 0.010 0.000 0.240 126 V C 1.620 177.688 176.094 -0.043 0.000 1.054 126 V CA 1.388 63.723 62.300 0.058 0.000 1.076 126 V CB -0.424 31.353 31.823 -0.078 0.000 0.748 126 V HN 0.550 nan 8.190 nan 0.000 0.474 127 N N -0.072 118.431 118.700 -0.330 0.000 2.254 127 N HA 0.286 5.032 4.740 0.010 0.000 0.190 127 N C 0.854 176.098 175.510 -0.444 0.000 1.107 127 N CA 1.042 53.723 53.050 -0.615 0.000 0.869 127 N CB 1.600 39.128 38.487 -1.599 0.000 0.983 127 N HN 0.520 nan 8.380 nan 0.000 0.487 128 G N 1.314 109.951 108.800 -0.271 0.000 2.566 128 G HA2 -0.165 3.801 3.960 0.010 0.000 0.599 128 G HA3 -0.165 3.801 3.960 0.010 0.000 0.599 128 G C -3.070 171.779 174.900 -0.085 0.000 1.292 128 G CA -1.124 43.600 45.100 -0.627 0.000 0.922 128 G HN -0.077 nan 8.290 nan 0.000 0.514 129 P HA 0.369 nan 4.420 nan 0.000 0.266 129 P C -0.124 177.293 177.300 0.196 0.000 1.193 129 P CA -0.136 63.039 63.100 0.125 0.000 0.770 129 P CB 0.870 32.621 31.700 0.084 0.000 0.836 130 V N 2.499 122.529 119.914 0.193 0.000 2.487 130 V HA 0.537 4.662 4.120 0.010 0.000 0.298 130 V C 0.237 176.370 176.094 0.065 0.000 1.028 130 V CA -1.008 61.361 62.300 0.116 0.000 0.860 130 V CB 1.561 33.428 31.823 0.073 0.000 0.991 130 V HN 0.630 nan 8.190 nan 0.000 0.427 131 A N 4.934 127.801 122.820 0.078 0.000 2.488 131 A HA 0.655 4.981 4.320 0.010 0.000 0.249 131 A C -0.095 177.483 177.584 -0.011 0.000 1.083 131 A CA -0.008 52.067 52.037 0.064 0.000 0.768 131 A CB 0.294 19.396 19.000 0.171 0.000 1.017 131 A HN 1.529 nan 8.150 nan 0.000 0.496 132 V N -0.822 119.056 119.914 -0.059 0.000 3.007 132 V HA 0.918 5.043 4.120 0.010 0.000 0.311 132 V C 0.032 176.056 176.094 -0.117 0.000 1.120 132 V CA -0.529 61.711 62.300 -0.099 0.000 0.980 132 V CB 1.256 32.988 31.823 -0.152 0.000 1.033 132 V HN 1.646 nan 8.190 nan 0.000 0.429 133 A N 2.305 125.056 122.820 -0.113 0.000 2.303 133 A HA 0.973 5.299 4.320 0.010 0.000 0.317 133 A C -0.086 177.417 177.584 -0.134 0.000 1.149 133 A CA -0.059 51.901 52.037 -0.128 0.000 0.822 133 A CB 1.312 20.254 19.000 -0.097 0.000 1.131 133 A HN 2.328 nan 8.150 nan 0.000 0.493 134 V N -0.921 118.887 119.914 -0.177 0.000 3.130 134 V HA 0.602 4.728 4.120 0.010 0.000 0.310 134 V C -0.752 175.213 176.094 -0.214 0.000 1.158 134 V CA -1.005 61.179 62.300 -0.193 0.000 1.029 134 V CB 1.944 33.598 31.823 -0.282 0.000 1.057 134 V HN 0.766 nan 8.190 nan 0.000 0.436 135 D N 1.857 122.147 120.400 -0.182 0.000 2.352 135 D HA 0.612 5.257 4.640 0.010 0.000 0.245 135 D C 0.238 176.312 176.300 -0.378 0.000 1.224 135 D CA 0.586 54.476 54.000 -0.183 0.000 0.879 135 D CB 1.141 41.896 40.800 -0.074 0.000 1.057 135 D HN 1.090 nan 8.370 nan 0.000 0.491 140 S N -0.299 115.532 115.700 0.219 0.000 2.575 140 S HA 0.214 4.690 4.470 0.010 0.000 0.215 140 S C 0.855 175.763 174.600 0.513 0.000 0.966 140 S CA -0.061 58.329 58.200 0.316 0.000 0.911 140 S CB -0.819 62.548 63.200 0.278 0.000 0.780 140 S HN 0.561 nan 8.310 nan 0.000 0.514 141 W N 1.954 123.403 121.300 0.249 0.000 2.699 141 W HA 0.314 4.980 4.660 0.011 0.000 0.249 141 W C 1.726 178.620 176.519 0.624 0.000 1.280 141 W CA -0.228 57.366 57.345 0.415 0.000 1.345 141 W CB -0.652 28.983 29.460 0.292 0.000 1.128 141 W HN 0.313 nan 8.180 nan 0.000 0.642 142 M N -0.106 119.871 119.600 0.629 0.000 2.686 142 M HA -0.001 4.485 4.480 0.010 0.000 0.246 142 M C 1.541 178.060 176.300 0.364 0.000 1.096 142 M CA 1.488 57.063 55.300 0.459 0.000 1.076 142 M CB -1.926 30.807 32.600 0.222 0.000 1.504 142 M HN 0.110 nan 8.290 nan 0.000 0.524 143 T N -4.221 110.544 114.554 0.351 0.000 3.054 143 T HA 0.055 4.411 4.350 0.010 0.000 0.255 143 T C 0.276 175.093 174.700 0.195 0.000 1.035 143 T CA -0.461 61.776 62.100 0.228 0.000 0.941 143 T CB -0.365 68.609 68.868 0.176 0.000 1.026 143 T HN 0.273 nan 8.240 nan 0.000 0.533 144 Y N 2.957 123.328 120.300 0.118 0.000 2.442 144 Y HA 0.360 4.918 4.550 0.013 0.000 0.330 144 Y C 1.414 177.145 175.900 -0.282 0.000 1.129 144 Y CA 0.460 58.493 58.100 -0.113 0.000 1.365 144 Y CB 1.176 39.495 38.460 -0.235 0.000 1.233 144 Y HN 0.261 nan 8.280 nan 0.000 0.529 145 T N 1.309 115.319 114.554 -0.906 0.000 3.004 145 T HA 0.596 4.952 4.350 0.010 0.000 0.266 145 T C 0.407 174.535 174.700 -0.954 0.000 0.986 145 T CA 0.197 61.827 62.100 -0.784 0.000 0.902 145 T CB 0.115 68.749 68.868 -0.390 0.000 1.118 145 T HN 1.139 nan 8.240 nan 0.000 0.522 146 G N -0.811 107.110 108.800 -1.464 0.000 2.359 146 G HA2 0.503 4.469 3.960 0.010 0.000 0.314 146 G HA3 0.503 4.469 3.960 0.010 0.000 0.314 146 G C 0.039 174.670 174.900 -0.447 0.000 1.364 146 G CA -0.064 44.549 45.100 -0.812 0.000 0.978 146 G HN 1.566 nan 8.290 nan 0.000 0.615 147 G N -2.176 106.513 108.800 -0.185 0.000 2.693 147 G HA2 0.213 4.178 3.960 0.010 0.000 0.226 147 G HA3 0.213 4.178 3.960 0.010 0.000 0.226 147 G C -0.033 174.866 174.900 -0.002 0.000 1.354 147 G CA 0.316 45.358 45.100 -0.096 0.000 0.873 147 G HN 1.901 nan 8.290 nan 0.000 0.562 148 V N 2.061 121.956 119.914 -0.032 0.000 2.389 148 V HA 0.451 4.577 4.120 0.010 0.000 0.264 148 V C 1.335 177.473 176.094 0.072 0.000 1.049 148 V CA 0.397 62.695 62.300 -0.003 0.000 0.932 148 V CB 0.935 32.756 31.823 -0.005 0.000 1.011 148 V HN 0.825 nan 8.190 nan 0.000 0.475 152 S N 0.402 116.162 115.700 0.100 0.000 3.867 152 S HA -0.148 4.328 4.470 0.010 0.000 0.334 152 S C 0.515 175.187 174.600 0.121 0.000 1.069 152 S CA 0.515 58.773 58.200 0.097 0.000 0.977 152 S CB -2.292 60.956 63.200 0.081 0.000 0.889 152 S HN 1.217 nan 8.310 nan 0.000 0.484 153 c N 2.333 121.021 118.600 0.147 0.000 2.634 153 c HA 0.349 4.925 4.570 0.010 0.000 0.418 153 c C 1.247 175.428 174.090 0.151 0.000 1.373 153 c CA -0.131 56.312 56.329 0.190 0.000 1.756 153 c CB -0.625 42.032 42.510 0.246 0.000 2.589 153 c HN 0.489 nan 8.230 nan 0.000 0.602 154 V N 7.870 127.872 119.914 0.146 0.000 2.493 154 V HA 0.161 4.287 4.120 0.010 0.000 0.292 154 V C 0.596 176.738 176.094 0.081 0.000 1.016 154 V CA 0.861 63.221 62.300 0.100 0.000 1.097 154 V CB 0.934 32.811 31.823 0.089 0.000 0.947 154 V HN 0.993 nan 8.190 nan 0.000 0.479 155 S N 4.338 120.076 115.700 0.063 0.000 2.653 155 S HA 0.283 4.758 4.470 0.010 0.000 0.272 155 S C -0.353 174.265 174.600 0.030 0.000 1.221 155 S CA -0.582 57.647 58.200 0.049 0.000 1.149 155 S CB 1.101 64.339 63.200 0.064 0.000 1.029 155 S HN 0.789 nan 8.310 nan 0.000 0.481 156 Q N 3.194 122.987 119.800 -0.013 0.000 2.271 156 Q HA 0.231 4.577 4.340 0.010 0.000 0.273 156 Q C -0.530 175.447 176.000 -0.039 0.000 1.051 156 Q CA 0.123 55.912 55.803 -0.023 0.000 0.901 156 Q CB 0.144 28.869 28.738 -0.020 0.000 1.174 156 Q HN 0.607 nan 8.270 nan 0.000 0.385 157 L N 4.269 125.466 121.223 -0.044 0.000 2.540 157 L HA 0.033 4.378 4.340 0.010 0.000 0.276 157 L C 0.399 177.235 176.870 -0.057 0.000 1.212 157 L CA 0.481 55.285 54.840 -0.060 0.000 0.893 157 L CB 0.254 42.278 42.059 -0.057 0.000 1.138 157 L HN 0.889 nan 8.230 nan 0.000 0.491 158 D N -0.615 119.748 120.400 -0.062 0.000 2.480 158 D HA 0.070 4.716 4.640 0.010 0.000 0.276 158 D C -0.108 176.208 176.300 0.027 0.000 1.294 158 D CA -0.221 53.761 54.000 -0.030 0.000 0.829 158 D CB 0.140 40.919 40.800 -0.036 0.000 1.242 158 D HN 0.453 nan 8.370 nan 0.000 0.513 159 H N -0.103 118.872 119.070 -0.159 0.000 2.966 159 H HA 0.632 5.198 4.556 0.018 0.000 0.347 159 H C -0.702 174.518 175.328 -0.179 0.000 1.048 159 H CA -0.491 55.448 56.048 -0.181 0.000 1.295 159 H CB 1.958 31.523 29.762 -0.328 0.000 1.744 159 H HN 0.074 nan 8.280 nan 0.000 0.513 160 G N 3.261 111.804 108.800 -0.428 0.000 2.332 160 G HA2 0.565 4.531 3.960 0.010 0.000 0.310 160 G HA3 0.565 4.531 3.960 0.010 0.000 0.310 160 G C -0.622 173.973 174.900 -0.508 0.000 1.123 160 G CA 0.093 44.983 45.100 -0.350 0.000 0.873 160 G HN 0.749 nan 8.290 nan 0.000 0.460 161 V N 0.174 119.894 119.914 -0.323 0.000 3.080 161 V HA 0.850 4.976 4.120 0.010 0.000 0.311 161 V C -1.355 174.690 176.094 -0.081 0.000 1.389 161 V CA -1.309 60.857 62.300 -0.224 0.000 1.049 161 V CB 1.665 33.388 31.823 -0.166 0.000 1.078 161 V HN 0.747 nan 8.190 nan 0.000 0.468 162 L N 0.966 122.184 121.223 -0.007 0.000 2.404 162 L HA 0.629 4.974 4.340 0.010 0.000 0.272 162 L C -0.831 176.107 176.870 0.113 0.000 0.980 162 L CA -0.343 54.530 54.840 0.054 0.000 0.836 162 L CB 1.392 43.498 42.059 0.078 0.000 1.238 162 L HN 0.725 nan 8.230 nan 0.000 0.408 163 L N 5.864 127.145 121.223 0.098 0.000 2.418 163 L HA 0.206 4.552 4.340 0.010 0.000 0.274 163 L C 1.051 178.097 176.870 0.293 0.000 1.135 163 L CA -0.219 54.721 54.840 0.167 0.000 0.870 163 L CB 0.965 43.050 42.059 0.043 0.000 1.154 163 L HN 0.686 nan 8.230 nan 0.000 0.462 164 V N -0.387 119.751 119.914 0.374 0.000 3.528 164 V HA 0.658 4.784 4.120 0.010 0.000 0.294 164 V C 0.568 176.954 176.094 0.486 0.000 1.404 164 V CA 0.448 63.007 62.300 0.432 0.000 1.065 164 V CB 0.159 32.211 31.823 0.382 0.000 0.904 164 V HN 0.854 nan 8.190 nan 0.000 0.435 165 G N 0.021 109.102 108.800 0.469 0.000 2.320 165 G HA2 0.551 4.517 3.960 0.010 0.000 0.296 165 G HA3 0.551 4.517 3.960 0.010 0.000 0.296 165 G C -1.768 173.400 174.900 0.447 0.000 1.306 165 G CA -0.115 45.182 45.100 0.328 0.000 0.836 165 G HN 1.140 nan 8.290 nan 0.000 0.517 166 Y N -3.118 117.244 120.300 0.102 0.000 2.558 166 Y HA 0.684 5.239 4.550 0.008 0.000 0.333 166 Y C 1.151 176.848 175.900 -0.338 0.000 1.125 166 Y CA -0.183 57.841 58.100 -0.127 0.000 1.039 166 Y CB 1.040 39.275 38.460 -0.376 0.000 1.331 166 Y HN 1.789 nan 8.280 nan 0.000 0.456 167 A N 1.244 124.091 122.820 0.046 0.000 1.962 167 A HA -0.246 4.080 4.320 0.010 0.000 0.239 167 A C 0.602 178.209 177.584 0.038 0.000 1.810 167 A CA 2.594 54.651 52.037 0.034 0.000 0.738 167 A CB -1.433 17.588 19.000 0.035 0.000 0.839 167 A HN 0.855 nan 8.150 nan 0.000 0.533 168 V N 1.001 120.958 119.914 0.071 0.000 2.313 168 V HA 0.337 4.463 4.120 0.010 0.000 0.278 168 V C -2.452 173.702 176.094 0.100 0.000 1.017 168 V CA -1.656 60.690 62.300 0.077 0.000 0.823 168 V CB 1.276 33.153 31.823 0.090 0.000 1.010 168 V HN 0.161 nan 8.190 nan 0.000 0.443 169 P HA 0.159 nan 4.420 nan 0.000 0.265 169 P C -1.251 176.034 177.300 -0.025 0.000 1.187 169 P CA 0.398 63.443 63.100 -0.092 0.000 0.766 169 P CB 0.144 31.768 31.700 -0.127 0.000 0.820 170 Y N -0.885 119.360 120.300 -0.091 0.000 2.597 170 Y HA 0.682 5.237 4.550 0.008 0.000 0.340 170 Y C -1.443 174.412 175.900 -0.074 0.000 1.097 170 Y CA -1.691 56.378 58.100 -0.051 0.000 1.037 170 Y CB 0.586 39.062 38.460 0.027 0.000 1.305 170 Y HN 0.317 nan 8.280 nan 0.000 0.463 171 W N 2.373 123.876 121.300 0.339 0.000 2.381 171 W HA 0.727 5.402 4.660 0.025 0.000 0.329 171 W C -0.815 175.907 176.519 0.338 0.000 1.157 171 W CA -0.735 56.792 57.345 0.303 0.000 1.240 171 W CB 1.427 31.019 29.460 0.219 0.000 1.199 171 W HN 0.367 nan 8.180 nan 0.000 0.579 172 I N 4.271 125.191 120.570 0.583 0.000 2.339 172 I HA 0.376 4.552 4.170 0.010 0.000 0.290 172 I C -0.409 175.935 176.117 0.378 0.000 0.994 172 I CA -0.649 60.888 61.300 0.395 0.000 1.191 172 I CB 0.555 38.736 38.000 0.301 0.000 1.343 172 I HN 0.142 nan 8.210 nan 0.000 0.458 173 I N 5.995 126.760 120.570 0.326 0.000 2.466 173 I HA 0.323 4.499 4.170 0.010 0.000 0.289 173 I C -0.150 176.139 176.117 0.286 0.000 1.026 173 I CA -0.855 60.609 61.300 0.273 0.000 1.078 173 I CB 2.047 40.161 38.000 0.191 0.000 1.249 173 I HN 0.522 nan 8.210 nan 0.000 0.429 174 K N 4.941 125.466 120.400 0.207 0.000 2.312 174 K HA 0.205 4.531 4.320 0.010 0.000 0.287 174 K C -0.470 176.040 176.600 -0.151 0.000 1.062 174 K CA -0.217 55.986 56.287 -0.141 0.000 0.934 174 K CB 0.601 33.091 32.500 -0.017 0.000 1.027 174 K HN 0.490 nan 8.250 nan 0.000 0.478 175 N N 0.727 119.281 118.700 -0.243 0.000 2.502 175 N HA 0.197 4.943 4.740 0.010 0.000 0.280 175 N C -0.651 174.666 175.510 -0.322 0.000 1.223 175 N CA -0.541 52.327 53.050 -0.304 0.000 0.966 175 N CB 1.488 39.691 38.487 -0.474 0.000 1.203 175 N HN 0.493 nan 8.380 nan 0.000 0.565 176 S N -0.284 115.178 115.700 -0.397 0.000 2.581 176 S HA 0.275 4.751 4.470 0.010 0.000 0.245 176 S C -0.584 173.965 174.600 -0.085 0.000 1.115 176 S CA -0.638 57.365 58.200 -0.329 0.000 1.093 176 S CB -0.481 62.407 63.200 -0.521 0.000 0.853 176 S HN 0.526 nan 8.310 nan 0.000 0.479 177 W N 3.396 124.524 121.300 -0.287 0.000 2.570 177 W HA 0.387 5.054 4.660 0.012 0.000 0.410 177 W C 0.751 177.213 176.519 -0.095 0.000 0.889 177 W CA -0.293 56.891 57.345 -0.269 0.000 2.386 177 W CB -1.233 27.910 29.460 -0.528 0.000 1.228 177 W HN 0.684 nan 8.180 nan 0.000 0.692 178 T N -3.799 110.823 114.554 0.113 0.000 0.541 178 T HA -0.265 4.091 4.350 0.010 0.000 0.774 178 T C 0.914 175.710 174.700 0.161 0.000 0.992 178 T CA 0.886 63.050 62.100 0.107 0.000 4.077 178 T CB -0.815 68.117 68.868 0.106 0.000 2.303 178 T HN 0.270 nan 8.240 nan 0.000 0.398 179 T N -1.585 113.045 114.554 0.127 0.000 3.088 179 T HA 0.097 4.453 4.350 0.010 0.000 0.259 179 T C 1.640 176.431 174.700 0.152 0.000 1.122 179 T CA 1.321 63.504 62.100 0.138 0.000 1.095 179 T CB -0.127 68.805 68.868 0.107 0.000 0.930 179 T HN 0.733 nan 8.240 nan 0.000 0.508 180 Q N -0.140 119.753 119.800 0.156 0.000 2.369 180 Q HA 0.218 4.563 4.340 0.010 0.000 0.206 180 Q C 0.206 176.319 176.000 0.190 0.000 0.963 180 Q CA 0.297 56.183 55.803 0.138 0.000 0.894 180 Q CB -0.253 28.553 28.738 0.113 0.000 0.965 180 Q HN 0.827 nan 8.270 nan 0.000 0.475 181 W N 0.619 121.976 121.300 0.096 0.000 2.315 181 W HA 0.438 5.105 4.660 0.011 0.000 0.316 181 W C 1.022 177.622 176.519 0.135 0.000 1.211 181 W CA 1.033 58.464 57.345 0.143 0.000 1.201 181 W CB 0.410 30.026 29.460 0.259 0.000 1.184 181 W HN 0.345 nan 8.180 nan 0.000 0.544 182 G N 3.825 112.188 108.800 -0.729 0.000 2.547 182 G HA2 -0.312 3.654 3.960 0.010 0.000 0.271 182 G HA3 -0.312 3.654 3.960 0.010 0.000 0.271 182 G C -0.477 174.278 174.900 -0.242 0.000 1.209 182 G CA 0.087 44.772 45.100 -0.692 0.000 0.959 182 G HN 0.673 nan 8.290 nan 0.000 0.563 183 E N 1.941 122.118 120.200 -0.038 0.000 1.998 183 E HA 0.388 4.744 4.350 0.010 0.000 0.257 183 E C -0.015 176.675 176.600 0.149 0.000 1.038 183 E CA -0.074 56.342 56.400 0.026 0.000 0.869 183 E CB 0.302 30.028 29.700 0.043 0.000 1.135 183 E HN 0.433 nan 8.360 nan 0.000 0.430 184 E N 1.261 121.531 120.200 0.117 0.000 2.440 184 E HA -0.285 4.070 4.350 0.010 0.000 0.246 184 E C 0.778 177.524 176.600 0.243 0.000 1.165 184 E CA 1.032 57.535 56.400 0.172 0.000 0.726 184 E CB -1.582 28.218 29.700 0.166 0.000 1.271 184 E HN 1.049 nan 8.360 nan 0.000 0.397 185 G N -1.516 107.421 108.800 0.228 0.000 2.176 185 G HA2 -0.343 3.623 3.960 0.010 0.000 0.232 185 G HA3 -0.343 3.623 3.960 0.010 0.000 0.232 185 G C -0.029 174.908 174.900 0.060 0.000 0.986 185 G CA 0.344 45.561 45.100 0.195 0.000 0.643 185 G HN 0.277 nan 8.290 nan 0.000 0.522 186 Y N -0.334 120.088 120.300 0.203 0.000 2.453 186 Y HA 0.776 5.331 4.550 0.008 0.000 0.326 186 Y C 0.582 176.521 175.900 0.066 0.000 1.186 186 Y CA -0.792 57.393 58.100 0.143 0.000 1.200 186 Y CB 1.607 40.118 38.460 0.084 0.000 1.247 186 Y HN 0.250 nan 8.280 nan 0.000 0.482 187 I N 1.886 122.492 120.570 0.060 0.000 2.608 187 I HA 0.522 4.698 4.170 0.010 0.000 0.295 187 I C -1.226 174.756 176.117 -0.224 0.000 1.049 187 I CA -0.912 60.155 61.300 -0.389 0.000 1.063 187 I CB 1.357 38.738 38.000 -1.031 0.000 1.248 187 I HN 0.622 nan 8.210 nan 0.000 0.424 188 R N 7.733 128.091 120.500 -0.237 0.000 2.393 188 R HA 0.627 4.973 4.340 0.010 0.000 0.310 188 R C -0.777 175.454 176.300 -0.115 0.000 0.968 188 R CA -0.644 55.394 56.100 -0.103 0.000 0.867 188 R CB 1.785 31.941 30.300 -0.239 0.000 1.124 188 R HN 0.615 nan 8.270 nan 0.000 0.450 189 I N -1.081 119.531 120.570 0.070 0.000 2.740 189 I HA 0.693 4.869 4.170 0.010 0.000 0.303 189 I C -0.091 176.175 176.117 0.249 0.000 1.044 189 I CA -1.236 60.142 61.300 0.130 0.000 1.064 189 I CB 2.077 40.182 38.000 0.175 0.000 1.249 189 I HN 0.561 nan 8.210 nan 0.000 0.433 190 A N 4.148 127.089 122.820 0.202 0.000 2.498 190 A HA 0.260 4.586 4.320 0.010 0.000 0.239 190 A C -0.076 177.628 177.584 0.199 0.000 1.068 190 A CA -0.121 52.024 52.037 0.180 0.000 0.766 190 A CB 0.277 19.356 19.000 0.132 0.000 1.003 190 A HN 0.839 nan 8.150 nan 0.000 0.497 191 K N 1.074 121.512 120.400 0.065 0.000 2.244 191 K HA 0.537 4.863 4.320 0.010 0.000 0.260 191 K C 0.618 177.205 176.600 -0.022 0.000 0.951 191 K CA 0.216 56.458 56.287 -0.076 0.000 0.826 191 K CB 0.920 33.079 32.500 -0.569 0.000 1.108 191 K HN 1.551 nan 8.250 nan 0.000 0.433 192 G N 1.794 110.630 108.800 0.060 0.000 2.192 192 G HA2 -0.218 3.747 3.960 0.010 0.000 0.193 192 G HA3 -0.218 3.747 3.960 0.010 0.000 0.193 192 G C -0.301 174.644 174.900 0.075 0.000 0.999 192 G CA 0.174 45.303 45.100 0.048 0.000 0.659 192 G HN 0.874 nan 8.290 nan 0.000 0.503 199 Q N 0.299 120.203 119.800 0.174 0.000 2.300 199 Q HA 0.116 4.462 4.340 0.010 0.000 0.280 199 Q C 0.802 176.907 176.000 0.174 0.000 1.033 199 Q CA 0.642 56.551 55.803 0.178 0.000 0.903 199 Q CB 0.357 29.225 28.738 0.216 0.000 1.195 199 Q HN 0.599 nan 8.270 nan 0.000 0.386 200 c N 1.052 119.745 118.600 0.156 0.000 4.326 200 c HA -0.222 4.353 4.570 0.010 0.000 0.284 200 c C 1.087 175.206 174.090 0.048 0.000 1.419 200 c CA 0.339 56.742 56.329 0.124 0.000 1.920 200 c CB -2.877 39.763 42.510 0.217 0.000 1.306 200 c HN 1.021 nan 8.230 nan 0.000 0.786 201 L N -2.984 118.270 121.223 0.051 0.000 4.040 201 L HA -0.265 4.080 4.340 0.010 0.000 0.410 201 L C 1.473 178.342 176.870 -0.003 0.000 1.187 201 L CA 0.607 55.460 54.840 0.021 0.000 0.956 201 L CB -1.821 40.238 42.059 -0.001 0.000 2.022 201 L HN 0.520 nan 8.230 nan 0.000 0.897 202 V N 1.182 121.100 119.914 0.006 0.000 2.568 202 V HA -0.256 3.869 4.120 0.010 0.000 0.253 202 V C 2.429 178.459 176.094 -0.106 0.000 1.072 202 V CA 2.654 64.911 62.300 -0.072 0.000 1.084 202 V CB -0.242 31.513 31.823 -0.114 0.000 0.676 202 V HN 0.738 nan 8.190 nan 0.000 0.469 203 K N -0.905 119.478 120.400 -0.029 0.000 2.459 203 K HA -0.015 4.311 4.320 0.010 0.000 0.193 203 K C 1.528 178.110 176.600 -0.030 0.000 1.030 203 K CA 1.072 57.346 56.287 -0.022 0.000 1.026 203 K CB -0.122 32.406 32.500 0.046 0.000 0.809 203 K HN 0.524 nan 8.250 nan 0.000 0.504 204 E N 0.813 120.994 120.200 -0.032 0.000 2.216 204 E HA -0.083 4.272 4.350 0.010 0.000 0.192 204 E C 0.024 176.603 176.600 -0.036 0.000 0.988 204 E CA 0.735 57.120 56.400 -0.026 0.000 0.834 204 E CB 0.286 29.973 29.700 -0.021 0.000 0.772 204 E HN 0.236 nan 8.360 nan 0.000 0.479 205 E N 0.244 120.413 120.200 -0.051 0.000 3.626 205 E HA 0.284 4.640 4.350 0.010 0.000 0.245 205 E C -1.581 174.984 176.600 -0.058 0.000 1.236 205 E CA -0.180 56.191 56.400 -0.048 0.000 1.072 205 E CB 0.918 30.590 29.700 -0.048 0.000 1.309 205 E HN 0.144 nan 8.360 nan 0.000 0.400 206 A N 1.398 124.175 122.820 -0.071 0.000 2.290 206 A HA 0.797 5.122 4.320 0.010 0.000 0.310 206 A C -0.192 177.337 177.584 -0.091 0.000 1.202 206 A CA -0.103 51.877 52.037 -0.095 0.000 0.837 206 A CB 0.730 19.650 19.000 -0.133 0.000 1.139 206 A HN 0.490 nan 8.150 nan 0.000 0.509 207 S N 0.748 116.414 115.700 -0.057 0.000 2.615 207 S HA 0.836 5.312 4.470 0.010 0.000 0.269 207 S C -0.681 173.887 174.600 -0.053 0.000 1.161 207 S CA -0.309 57.873 58.200 -0.030 0.000 0.817 207 S CB 1.504 64.812 63.200 0.181 0.000 1.131 207 S HN 1.595 nan 8.310 nan 0.000 0.467 208 S N -0.162 115.426 115.700 -0.185 0.000 2.536 208 S HA 0.741 5.217 4.470 0.010 0.000 0.271 208 S C -0.229 174.062 174.600 -0.515 0.000 1.134 208 S CA -0.182 57.857 58.200 -0.269 0.000 0.897 208 S CB 1.237 64.321 63.200 -0.194 0.000 1.094 208 S HN 1.689 nan 8.310 nan 0.000 0.473 209 A N 2.524 124.830 122.820 -0.856 0.000 2.448 209 A HA 0.553 4.879 4.320 0.010 0.000 0.239 209 A C -0.329 177.167 177.584 -0.146 0.000 1.080 209 A CA -0.118 51.553 52.037 -0.610 0.000 0.779 209 A CB 0.082 18.804 19.000 -0.465 0.000 1.026 209 A HN 0.900 nan 8.150 nan 0.000 0.499 210 V N 2.317 122.194 119.914 -0.062 0.000 2.448 210 V HA 0.381 4.506 4.120 0.010 0.000 0.295 210 V C -0.268 175.857 176.094 0.052 0.000 1.025 210 V CA -0.482 61.837 62.300 0.032 0.000 0.859 210 V CB 1.432 33.277 31.823 0.037 0.000 0.988 210 V HN 0.620 nan 8.190 nan 0.000 0.431 211 V N 4.377 124.342 119.914 0.085 0.000 2.394 211 V HA 0.721 4.846 4.120 0.010 0.000 0.282 211 V C 0.842 176.990 176.094 0.091 0.000 1.031 211 V CA -0.089 62.294 62.300 0.139 0.000 0.881 211 V CB 1.487 33.444 31.823 0.224 0.000 0.982 211 V HN 0.948 nan 8.190 nan 0.000 0.451 212 G N 0.000 108.859 108.800 0.098 0.000 5.446 212 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 212 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 212 G CA 0.000 45.135 45.100 0.058 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925