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 1nqv_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR 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 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 Q N 4.383 124.181 119.800 -0.003 0.000 2.304 2 Q HA 0.571 4.911 4.340 -0.000 0.000 0.260 2 Q C -1.071 174.916 176.000 -0.021 0.000 0.965 2 Q CA 0.175 55.955 55.803 -0.039 0.000 0.898 2 Q CB 1.344 30.090 28.738 0.013 0.000 1.196 2 Q HN 0.556 nan 8.270 nan 0.000 0.402 3 I N 2.840 123.339 120.570 -0.118 0.000 2.466 3 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 3 I C -1.199 174.832 176.117 -0.144 0.000 1.026 3 I CA -0.873 60.399 61.300 -0.047 0.000 1.078 3 I CB 1.135 39.116 38.000 -0.031 0.000 1.249 3 I HN 0.531 nan 8.210 nan 0.000 0.429 4 Y N 4.656 124.957 120.300 0.002 0.000 2.364 4 Y HA 0.507 5.057 4.550 -0.000 0.000 0.340 4 Y C 0.004 175.915 175.900 0.018 0.000 0.975 4 Y CA -0.613 57.490 58.100 0.004 0.000 1.089 4 Y CB 1.823 40.278 38.460 -0.008 0.000 1.192 4 Y HN 0.549 nan 8.280 nan 0.000 0.454 5 E N 0.771 121.071 120.200 0.168 0.000 2.430 5 E HA 0.749 5.099 4.350 -0.000 0.000 0.279 5 E C -1.210 175.457 176.600 0.112 0.000 1.003 5 E CA -1.514 54.961 56.400 0.124 0.000 0.801 5 E CB 1.930 31.677 29.700 0.079 0.000 1.313 5 E HN 0.705 nan 8.360 nan 0.000 0.459 6 G N 1.248 110.106 108.800 0.098 0.000 2.372 6 G HA2 0.405 4.365 3.960 -0.000 0.000 0.323 6 G HA3 0.405 4.365 3.960 -0.000 0.000 0.323 6 G C -0.360 174.577 174.900 0.062 0.000 1.152 6 G CA -0.819 44.333 45.100 0.086 0.000 0.906 6 G HN 0.579 nan 8.290 nan 0.000 0.460 7 K N 1.058 121.493 120.400 0.058 0.000 2.136 7 K HA 0.325 4.645 4.320 -0.000 0.000 0.237 7 K C 0.017 176.644 176.600 0.045 0.000 1.048 7 K CA -0.632 55.687 56.287 0.052 0.000 0.880 7 K CB 0.954 33.486 32.500 0.052 0.000 1.105 7 K HN 0.324 nan 8.250 nan 0.000 0.507 8 L N 0.692 121.948 121.223 0.055 0.000 2.769 8 L HA 0.096 4.436 4.340 -0.000 0.000 0.240 8 L C 0.157 177.098 176.870 0.117 0.000 1.163 8 L CA -0.441 54.422 54.840 0.039 0.000 0.962 8 L CB 0.447 42.540 42.059 0.057 0.000 1.258 8 L HN 0.769 nan 8.230 nan 0.000 0.513 9 T N -2.210 112.412 114.554 0.113 0.000 2.856 9 T HA 0.521 4.871 4.350 -0.000 0.000 0.292 9 T C 0.700 175.467 174.700 0.111 0.000 0.980 9 T CA -0.310 61.866 62.100 0.126 0.000 1.091 9 T CB 2.509 71.430 68.868 0.088 0.000 0.936 9 T HN 0.126 nan 8.240 nan 0.000 0.503 10 A N 1.646 124.547 122.820 0.135 0.000 2.500 10 A HA 0.319 4.639 4.320 -0.000 0.000 0.267 10 A C 0.654 178.315 177.584 0.128 0.000 1.290 10 A CA -0.519 51.615 52.037 0.162 0.000 0.928 10 A CB -0.484 18.643 19.000 0.212 0.000 1.066 10 A HN 0.943 nan 8.150 nan 0.000 0.516 11 E N 0.161 120.413 120.200 0.086 0.000 2.558 11 E HA 0.255 4.605 4.350 -0.000 0.000 0.255 11 E C 1.302 177.923 176.600 0.035 0.000 0.968 11 E CA 0.904 57.338 56.400 0.057 0.000 0.939 11 E CB -0.054 29.671 29.700 0.043 0.000 0.921 11 E HN 0.808 nan 8.360 nan 0.000 0.477 12 G N 3.794 112.608 108.800 0.022 0.000 2.212 12 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.266 12 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.266 12 G C 0.246 175.112 174.900 -0.057 0.000 0.978 12 G CA 0.378 45.472 45.100 -0.009 0.000 0.632 12 G HN 0.490 nan 8.290 nan 0.000 0.537 13 L N 0.122 121.302 121.223 -0.071 0.000 2.395 13 L HA 0.611 4.951 4.340 -0.000 0.000 0.269 13 L C 0.929 177.550 176.870 -0.415 0.000 1.133 13 L CA -0.525 54.149 54.840 -0.276 0.000 0.812 13 L CB 0.889 42.767 42.059 -0.302 0.000 1.125 13 L HN 0.141 nan 8.230 nan 0.000 0.452 14 R N 2.479 122.610 120.500 -0.615 0.000 2.480 14 R HA 0.585 4.925 4.340 -0.000 0.000 0.306 14 R C -1.500 174.397 176.300 -0.672 0.000 0.958 14 R CA -0.402 55.433 56.100 -0.441 0.000 0.861 14 R CB 1.570 31.739 30.300 -0.217 0.000 1.171 14 R HN 0.271 nan 8.270 nan 0.000 0.445 15 F N 0.177 120.107 119.950 -0.033 0.000 2.532 15 F HA 0.578 5.105 4.527 -0.000 0.000 0.321 15 F C 0.937 176.716 175.800 -0.035 0.000 1.089 15 F CA -0.973 57.002 58.000 -0.042 0.000 0.926 15 F CB 2.223 41.191 39.000 -0.054 0.000 1.168 15 F HN 0.531 nan 8.300 nan 0.000 0.459 16 G N 2.721 111.609 108.800 0.147 0.000 2.343 16 G HA2 0.695 4.655 3.960 -0.000 0.000 0.319 16 G HA3 0.695 4.655 3.960 -0.000 0.000 0.319 16 G C -1.141 173.803 174.900 0.073 0.000 1.126 16 G CA -0.525 44.621 45.100 0.078 0.000 0.889 16 G HN 0.581 nan 8.290 nan 0.000 0.457 17 I N 1.971 122.568 120.570 0.045 0.000 2.436 17 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 17 I C -0.576 175.550 176.117 0.014 0.000 1.010 17 I CA -0.963 60.349 61.300 0.019 0.000 1.098 17 I CB 2.430 40.434 38.000 0.007 0.000 1.266 17 I HN 0.060 nan 8.210 nan 0.000 0.434 18 V N 5.618 125.535 119.914 0.005 0.000 2.357 18 V HA 0.720 4.840 4.120 -0.000 0.000 0.284 18 V C 0.082 176.179 176.094 0.004 0.000 1.018 18 V CA -0.438 61.866 62.300 0.006 0.000 0.841 18 V CB 1.379 33.202 31.823 0.001 0.000 0.991 18 V HN 0.813 nan 8.190 nan 0.000 0.437 19 A N 3.845 126.674 122.820 0.015 0.000 2.356 19 A HA 0.829 5.149 4.320 -0.000 0.000 0.310 19 A C 0.085 177.695 177.584 0.042 0.000 1.075 19 A CA -0.540 51.511 52.037 0.022 0.000 0.746 19 A CB 1.492 20.507 19.000 0.025 0.000 1.221 19 A HN 0.880 nan 8.150 nan 0.000 0.443 20 S N 1.807 117.540 115.700 0.055 0.000 2.632 20 S HA 0.435 4.905 4.470 -0.000 0.000 0.271 20 S C 0.718 175.391 174.600 0.122 0.000 1.260 20 S CA -0.721 57.534 58.200 0.092 0.000 1.010 20 S CB 1.269 64.534 63.200 0.107 0.000 0.965 20 S HN 0.708 nan 8.310 nan 0.000 0.534 21 R N -0.605 119.981 120.500 0.143 0.000 2.210 21 R HA 0.216 4.556 4.340 -0.000 0.000 0.203 21 R C -0.016 176.405 176.300 0.201 0.000 1.010 21 R CA -0.029 56.157 56.100 0.143 0.000 1.008 21 R CB -0.094 30.254 30.300 0.080 0.000 0.923 21 R HN 0.617 nan 8.270 nan 0.000 0.469 22 F N 3.118 123.125 119.950 0.095 0.000 2.607 22 F HA -0.095 4.432 4.527 -0.000 0.000 0.374 22 F C 0.502 176.360 175.800 0.096 0.000 1.104 22 F CA 0.546 58.606 58.000 0.102 0.000 1.296 22 F CB 0.384 39.440 39.000 0.093 0.000 1.085 22 F HN 0.180 nan 8.300 nan 0.000 0.584 23 N N 3.307 122.074 118.700 0.112 0.000 2.735 23 N HA -0.298 4.442 4.740 -0.000 0.000 0.248 23 N C 1.177 176.707 175.510 0.033 0.000 1.083 23 N CA 1.145 54.252 53.050 0.094 0.000 0.703 23 N CB -1.493 37.126 38.487 0.219 0.000 1.005 23 N HN 0.857 nan 8.380 nan 0.000 0.550 24 H N -1.105 117.972 119.070 0.012 0.000 2.457 24 H HA 0.015 4.571 4.556 -0.000 0.000 0.297 24 H C 1.696 177.031 175.328 0.012 0.000 1.092 24 H CA 1.478 57.535 56.048 0.016 0.000 1.309 24 H CB -0.155 29.606 29.762 -0.001 0.000 1.382 24 H HN 0.370 nan 8.280 nan 0.000 0.535 25 A N 1.500 123.869 122.820 -0.751 0.000 2.019 25 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 25 A C 2.684 180.163 177.584 -0.175 0.000 1.164 25 A CA 1.138 52.877 52.037 -0.498 0.000 0.644 25 A CB -0.505 18.243 19.000 -0.419 0.000 0.805 25 A HN 0.426 nan 8.150 nan 0.000 0.449 26 L N -1.522 119.635 121.223 -0.110 0.000 2.286 26 L HA -0.001 4.339 4.340 -0.000 0.000 0.203 26 L C 2.370 179.240 176.870 -0.000 0.000 1.068 26 L CA 0.347 55.165 54.840 -0.035 0.000 0.811 26 L CB -0.500 41.551 42.059 -0.013 0.000 0.989 26 L HN 0.151 nan 8.230 nan 0.000 0.467 27 V N 0.361 120.289 119.914 0.023 0.000 2.332 27 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 27 V C 2.053 178.175 176.094 0.046 0.000 1.055 27 V CA 1.987 64.313 62.300 0.044 0.000 1.038 27 V CB -0.582 31.288 31.823 0.078 0.000 0.651 27 V HN 0.431 nan 8.190 nan 0.000 0.450 28 D N -0.190 120.246 120.400 0.060 0.000 2.182 28 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 28 D C 2.368 178.693 176.300 0.043 0.000 0.986 28 D CA 0.916 54.955 54.000 0.065 0.000 0.847 28 D CB -0.266 40.592 40.800 0.097 0.000 0.942 28 D HN 0.356 nan 8.370 nan 0.000 0.467 29 R N 0.259 120.776 120.500 0.028 0.000 2.090 29 R HA 0.035 4.375 4.340 -0.000 0.000 0.228 29 R C 2.573 178.897 176.300 0.041 0.000 1.110 29 R CA 0.247 56.364 56.100 0.029 0.000 0.973 29 R CB -0.894 29.416 30.300 0.015 0.000 0.869 29 R HN 0.319 nan 8.270 nan 0.000 0.440 30 L N 0.427 121.671 121.223 0.035 0.000 2.083 30 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 30 L C 2.473 179.365 176.870 0.036 0.000 1.083 30 L CA 0.969 55.831 54.840 0.037 0.000 0.752 30 L CB -0.654 41.414 42.059 0.014 0.000 0.899 30 L HN -0.091 nan 8.230 nan 0.000 0.433 31 V N -0.055 119.877 119.914 0.031 0.000 2.358 31 V HA -0.246 3.873 4.120 -0.000 0.000 0.246 31 V C 2.370 178.483 176.094 0.032 0.000 1.047 31 V CA 1.705 64.019 62.300 0.023 0.000 1.035 31 V CB -0.471 31.368 31.823 0.027 0.000 0.658 31 V HN 0.439 nan 8.190 nan 0.000 0.452 32 E N 0.415 120.643 120.200 0.047 0.000 2.085 32 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 32 E C 2.316 178.973 176.600 0.094 0.000 0.994 32 E CA 1.409 57.844 56.400 0.059 0.000 0.801 32 E CB -0.531 29.203 29.700 0.057 0.000 0.743 32 E HN 0.647 nan 8.360 nan 0.000 0.453 33 G N 0.906 109.783 108.800 0.128 0.000 2.402 33 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 33 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 33 G C 1.678 176.680 174.900 0.169 0.000 1.162 33 G CA 0.803 46.065 45.100 0.270 0.000 0.777 33 G HN 0.353 nan 8.290 nan 0.000 0.539 34 A N 0.847 123.683 122.820 0.027 0.000 1.877 34 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 34 A C 2.408 179.898 177.584 -0.156 0.000 1.186 34 A CA 1.354 53.320 52.037 -0.118 0.000 0.620 34 A CB -0.382 18.558 19.000 -0.101 0.000 0.822 34 A HN 0.372 nan 8.150 nan 0.000 0.443 35 I N -0.377 120.155 120.570 -0.063 0.000 2.226 35 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 35 I C 2.308 178.402 176.117 -0.038 0.000 1.100 35 I CA 1.832 63.100 61.300 -0.053 0.000 1.374 35 I CB -0.443 37.554 38.000 -0.006 0.000 1.057 35 I HN 0.398 nan 8.210 nan 0.000 0.413 36 D N 0.351 120.767 120.400 0.027 0.000 2.123 36 D HA -0.244 4.396 4.640 -0.000 0.000 0.196 36 D C 2.315 178.644 176.300 0.049 0.000 0.992 36 D CA 1.339 55.393 54.000 0.091 0.000 0.833 36 D CB -0.171 40.755 40.800 0.212 0.000 0.954 36 D HN 0.389 nan 8.370 nan 0.000 0.455 37 C N -0.353 118.844 119.300 -0.173 0.000 2.432 37 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 37 C C 2.767 177.623 174.990 -0.223 0.000 1.249 37 C CA 0.548 59.260 59.018 -0.510 0.000 1.725 37 C CB -1.400 25.519 27.740 -1.368 0.000 2.028 37 C HN 0.430 nan 8.230 nan 0.000 0.477 38 I N 0.388 120.782 120.570 -0.293 0.000 2.142 38 I HA -0.171 3.999 4.170 -0.000 0.000 0.240 38 I C 2.541 178.635 176.117 -0.038 0.000 1.078 38 I CA 1.731 62.882 61.300 -0.248 0.000 1.343 38 I CB -0.530 37.273 38.000 -0.329 0.000 1.046 38 I HN 0.193 nan 8.210 nan 0.000 0.405 39 V N 0.703 120.607 119.914 -0.016 0.000 2.343 39 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 39 V C 2.382 178.496 176.094 0.033 0.000 1.051 39 V CA 1.829 64.143 62.300 0.025 0.000 1.036 39 V CB -0.702 31.136 31.823 0.025 0.000 0.654 39 V HN 0.367 nan 8.190 nan 0.000 0.451 40 R N -1.110 119.409 120.500 0.032 0.000 2.307 40 R HA -0.007 4.333 4.340 -0.000 0.000 0.199 40 R C 1.619 177.858 176.300 -0.102 0.000 1.000 40 R CA 0.496 56.590 56.100 -0.011 0.000 1.023 40 R CB -0.170 30.136 30.300 0.011 0.000 0.908 40 R HN 0.618 nan 8.270 nan 0.000 0.473 41 H N -1.050 118.003 119.070 -0.027 0.000 2.533 41 H HA 0.147 4.703 4.556 -0.000 0.000 0.271 41 H C 1.175 176.506 175.328 0.005 0.000 1.000 41 H CA 0.763 56.797 56.048 -0.024 0.000 1.149 41 H CB 0.837 30.549 29.762 -0.082 0.000 1.375 41 H HN 0.424 nan 8.280 nan 0.000 0.582 42 G N -0.510 108.341 108.800 0.085 0.000 2.179 42 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 42 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 42 G C 0.799 175.750 174.900 0.086 0.000 0.990 42 G CA -0.142 45.001 45.100 0.071 0.000 0.646 42 G HN 0.700 nan 8.290 nan 0.000 0.517 43 G N 0.011 108.878 108.800 0.113 0.000 2.467 43 G HA2 0.536 4.496 3.960 -0.000 0.000 0.257 43 G HA3 0.536 4.496 3.960 -0.000 0.000 0.257 43 G C 0.218 175.177 174.900 0.099 0.000 1.227 43 G CA -0.448 44.739 45.100 0.146 0.000 0.835 43 G HN 0.508 nan 8.290 nan 0.000 0.556 44 R N 0.667 121.221 120.500 0.089 0.000 2.410 44 R HA 0.186 4.526 4.340 -0.000 0.000 0.288 44 R C 1.047 177.388 176.300 0.068 0.000 1.051 44 R CA -0.350 55.788 56.100 0.062 0.000 1.021 44 R CB 1.391 31.717 30.300 0.043 0.000 1.032 44 R HN 0.793 nan 8.270 nan 0.000 0.481 45 E N 1.375 121.605 120.200 0.050 0.000 2.204 45 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 45 E C 0.572 177.199 176.600 0.044 0.000 0.989 45 E CA 1.384 57.812 56.400 0.046 0.000 0.824 45 E CB -0.013 29.707 29.700 0.033 0.000 0.756 45 E HN 0.600 nan 8.360 nan 0.000 0.477 46 E N 0.615 120.837 120.200 0.037 0.000 2.338 46 E HA -0.098 4.252 4.350 -0.000 0.000 0.197 46 E C 0.720 177.338 176.600 0.031 0.000 1.007 46 E CA 1.128 57.545 56.400 0.029 0.000 0.849 46 E CB -0.022 29.691 29.700 0.021 0.000 0.774 46 E HN 0.293 nan 8.360 nan 0.000 0.506 47 D N -0.188 120.238 120.400 0.043 0.000 2.325 47 D HA 0.107 4.747 4.640 -0.000 0.000 0.225 47 D C -0.087 176.253 176.300 0.068 0.000 1.096 47 D CA 0.151 54.172 54.000 0.036 0.000 0.844 47 D CB 0.298 41.114 40.800 0.027 0.000 0.925 47 D HN 0.187 nan 8.370 nan 0.000 0.513 48 I N 0.606 121.227 120.570 0.085 0.000 2.359 48 I HA 0.137 4.307 4.170 -0.000 0.000 0.294 48 I C 0.156 176.310 176.117 0.061 0.000 0.987 48 I CA -0.117 61.246 61.300 0.105 0.000 1.225 48 I CB 1.771 39.825 38.000 0.090 0.000 1.366 48 I HN -0.352 nan 8.210 nan 0.000 0.466 49 T N 7.205 121.794 114.554 0.058 0.000 2.770 49 T HA 0.433 4.783 4.350 -0.000 0.000 0.283 49 T C -0.591 174.130 174.700 0.035 0.000 0.988 49 T CA -0.365 61.756 62.100 0.036 0.000 0.957 49 T CB 1.197 70.079 68.868 0.024 0.000 0.930 49 T HN 0.219 nan 8.240 nan 0.000 0.443 50 L N 5.603 126.843 121.223 0.027 0.000 2.296 50 L HA 0.733 5.073 4.340 -0.000 0.000 0.286 50 L C -1.041 175.840 176.870 0.019 0.000 1.023 50 L CA -0.442 54.411 54.840 0.023 0.000 0.812 50 L CB 1.149 43.221 42.059 0.021 0.000 1.223 50 L HN 0.405 nan 8.230 nan 0.000 0.421 51 V N 5.930 125.855 119.914 0.018 0.000 2.448 51 V HA 0.584 4.704 4.120 -0.000 0.000 0.295 51 V C -0.037 176.069 176.094 0.020 0.000 1.025 51 V CA -0.670 61.641 62.300 0.017 0.000 0.859 51 V CB 1.650 33.482 31.823 0.014 0.000 0.988 51 V HN 0.708 nan 8.190 nan 0.000 0.431 52 R N 3.115 123.629 120.500 0.022 0.000 2.460 52 R HA 0.818 5.158 4.340 -0.000 0.000 0.303 52 R C -0.757 175.564 176.300 0.035 0.000 0.968 52 R CA -0.556 55.561 56.100 0.029 0.000 0.889 52 R CB 2.118 32.434 30.300 0.026 0.000 1.123 52 R HN 0.657 nan 8.270 nan 0.000 0.455 53 V N 0.042 119.984 119.914 0.048 0.000 3.102 53 V HA 0.483 4.603 4.120 -0.000 0.000 0.312 53 V C -2.478 173.669 176.094 0.088 0.000 1.135 53 V CA -2.263 60.074 62.300 0.061 0.000 1.022 53 V CB 2.366 34.223 31.823 0.057 0.000 1.056 53 V HN 0.441 nan 8.190 nan 0.000 0.436 54 P HA 0.165 nan 4.420 nan 0.000 0.213 54 P C 0.603 178.026 177.300 0.205 0.000 1.170 54 P CA 2.073 65.260 63.100 0.145 0.000 0.898 54 P CB -0.002 31.786 31.700 0.147 0.000 0.787 55 G N -2.914 106.001 108.800 0.193 0.000 2.725 55 G HA2 0.326 4.286 3.960 -0.000 0.000 0.288 55 G HA3 0.326 4.286 3.960 -0.000 0.000 0.288 55 G C 0.536 175.512 174.900 0.126 0.000 1.399 55 G CA -0.140 45.074 45.100 0.188 0.000 0.859 55 G HN -0.204 nan 8.290 nan 0.000 0.479 56 S N -0.555 115.185 115.700 0.067 0.000 2.400 56 S HA -0.129 4.341 4.470 -0.000 0.000 0.232 56 S C 1.597 176.234 174.600 0.061 0.000 1.025 56 S CA 1.348 59.565 58.200 0.028 0.000 0.993 56 S CB -0.288 62.891 63.200 -0.034 0.000 0.808 56 S HN 0.596 nan 8.310 nan 0.000 0.478 57 W N 2.304 123.562 121.300 -0.071 0.000 2.325 57 W HA -0.183 4.477 4.660 -0.000 0.000 0.299 57 W C 1.002 177.510 176.519 -0.018 0.000 1.215 57 W CA 1.562 58.877 57.345 -0.050 0.000 1.244 57 W CB -0.160 29.273 29.460 -0.046 0.000 1.140 57 W HN 0.324 nan 8.180 nan 0.000 0.523 58 E N 0.079 120.338 120.200 0.098 0.000 2.478 58 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 58 E C 1.928 178.506 176.600 -0.035 0.000 1.045 58 E CA 0.362 56.779 56.400 0.029 0.000 0.868 58 E CB -0.396 29.381 29.700 0.129 0.000 0.885 58 E HN 0.290 nan 8.360 nan 0.000 0.505 59 I N 1.267 121.810 120.570 -0.044 0.000 2.179 59 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 59 I C -0.814 175.263 176.117 -0.068 0.000 1.088 59 I CA 1.095 62.371 61.300 -0.040 0.000 1.357 59 I CB -1.061 36.921 38.000 -0.030 0.000 1.051 59 I HN 0.120 nan 8.210 nan 0.000 0.409 60 P HA -0.181 nan 4.420 nan 0.000 0.214 60 P C 2.019 179.259 177.300 -0.100 0.000 1.163 60 P CA 1.229 64.256 63.100 -0.122 0.000 0.883 60 P CB -0.008 31.576 31.700 -0.195 0.000 0.788 61 V N -0.310 119.536 119.914 -0.114 0.000 2.407 61 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 61 V C 2.143 178.213 176.094 -0.040 0.000 1.055 61 V CA 2.405 64.662 62.300 -0.072 0.000 1.049 61 V CB -1.367 30.418 31.823 -0.063 0.000 0.662 61 V HN 0.053 nan 8.190 nan 0.000 0.455 62 A N -0.391 122.411 122.820 -0.031 0.000 1.897 62 A HA 0.026 4.346 4.320 -0.000 0.000 0.215 62 A C 2.418 179.992 177.584 -0.016 0.000 1.181 62 A CA 1.805 53.833 52.037 -0.014 0.000 0.620 62 A CB -0.915 18.083 19.000 -0.003 0.000 0.821 62 A HN 0.764 nan 8.150 nan 0.000 0.443 63 A N -0.310 122.496 122.820 -0.024 0.000 1.940 63 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 63 A C 2.372 179.942 177.584 -0.023 0.000 1.176 63 A CA 1.926 53.951 52.037 -0.020 0.000 0.631 63 A CB -1.352 17.635 19.000 -0.022 0.000 0.814 63 A HN 0.726 nan 8.150 nan 0.000 0.446 64 G N -0.516 108.265 108.800 -0.030 0.000 2.422 64 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 64 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 64 G C 1.395 176.283 174.900 -0.021 0.000 1.146 64 G CA 1.025 46.107 45.100 -0.029 0.000 0.769 64 G HN 0.489 nan 8.290 nan 0.000 0.547 65 E N 0.328 120.518 120.200 -0.017 0.000 2.072 65 E HA 0.039 4.389 4.350 -0.000 0.000 0.190 65 E C 2.705 179.298 176.600 -0.011 0.000 0.982 65 E CA 0.245 56.638 56.400 -0.012 0.000 0.803 65 E CB -0.322 29.373 29.700 -0.007 0.000 0.755 65 E HN 0.414 nan 8.360 nan 0.000 0.453 66 L N 0.431 121.648 121.223 -0.010 0.000 2.027 66 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 66 L C 2.438 179.300 176.870 -0.014 0.000 1.074 66 L CA 1.102 55.937 54.840 -0.009 0.000 0.745 66 L CB -0.485 41.572 42.059 -0.003 0.000 0.898 66 L HN 0.059 nan 8.230 nan 0.000 0.433 67 A N -0.185 122.625 122.820 -0.017 0.000 2.070 67 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 67 A C 2.259 179.831 177.584 -0.020 0.000 1.159 67 A CA 1.176 53.200 52.037 -0.023 0.000 0.656 67 A CB -0.452 18.533 19.000 -0.026 0.000 0.800 67 A HN 0.336 nan 8.150 nan 0.000 0.453 68 R N -0.112 120.378 120.500 -0.016 0.000 2.276 68 R HA 0.028 4.368 4.340 -0.000 0.000 0.203 68 R C -0.024 176.268 176.300 -0.013 0.000 1.017 68 R CA 0.383 56.475 56.100 -0.013 0.000 1.010 68 R CB -0.032 30.261 30.300 -0.011 0.000 0.900 68 R HN 0.394 nan 8.270 nan 0.000 0.469 69 K N 1.182 121.572 120.400 -0.016 0.000 2.379 69 K HA -0.045 4.275 4.320 -0.000 0.000 0.284 69 K C 0.730 177.317 176.600 -0.022 0.000 1.044 69 K CA 0.012 56.289 56.287 -0.017 0.000 0.974 69 K CB 1.039 33.529 32.500 -0.018 0.000 0.962 69 K HN 0.095 nan 8.250 nan 0.000 0.474 70 E N 2.407 122.596 120.200 -0.019 0.000 2.204 70 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 70 E C 0.360 176.942 176.600 -0.030 0.000 0.989 70 E CA 1.315 57.703 56.400 -0.020 0.000 0.824 70 E CB 0.268 29.959 29.700 -0.014 0.000 0.756 70 E HN 0.609 nan 8.360 nan 0.000 0.477 71 D N 0.109 120.489 120.400 -0.034 0.000 2.336 71 D HA 0.030 4.670 4.640 -0.000 0.000 0.228 71 D C 0.141 176.400 176.300 -0.068 0.000 1.120 71 D CA -0.100 53.872 54.000 -0.046 0.000 0.839 71 D CB 0.026 40.804 40.800 -0.036 0.000 0.932 71 D HN 0.045 nan 8.370 nan 0.000 0.509 72 I N 1.380 121.909 120.570 -0.069 0.000 2.389 72 I HA 0.146 4.316 4.170 -0.000 0.000 0.288 72 I C 0.389 176.435 176.117 -0.119 0.000 0.999 72 I CA -0.500 60.743 61.300 -0.094 0.000 1.129 72 I CB 2.018 39.985 38.000 -0.055 0.000 1.288 72 I HN -0.194 nan 8.210 nan 0.000 0.444 73 D N 4.674 124.950 120.400 -0.206 0.000 2.271 73 D HA 0.211 4.851 4.640 -0.000 0.000 0.206 73 D C 0.634 176.833 176.300 -0.168 0.000 0.967 73 D CA 0.748 54.628 54.000 -0.200 0.000 0.867 73 D CB 1.111 41.728 40.800 -0.304 0.000 0.960 73 D HN 0.613 nan 8.370 nan 0.000 0.509 74 A N -0.123 122.612 122.820 -0.142 0.000 2.605 74 A HA 0.531 4.851 4.320 -0.000 0.000 0.294 74 A C -1.415 176.199 177.584 0.051 0.000 1.062 74 A CA -0.579 51.434 52.037 -0.040 0.000 0.682 74 A CB 1.498 20.519 19.000 0.036 0.000 1.278 74 A HN -0.116 nan 8.150 nan 0.000 0.410 75 V N 1.554 121.484 119.914 0.027 0.000 2.555 75 V HA 0.540 4.660 4.120 -0.000 0.000 0.302 75 V C -0.592 175.520 176.094 0.031 0.000 1.038 75 V CA -0.275 62.048 62.300 0.037 0.000 0.887 75 V CB 1.584 33.410 31.823 0.005 0.000 0.991 75 V HN 0.673 nan 8.190 nan 0.000 0.434 76 I N 3.725 124.311 120.570 0.026 0.000 2.362 76 I HA 0.664 4.834 4.170 -0.000 0.000 0.289 76 I C 0.360 176.469 176.117 -0.014 0.000 0.994 76 I CA -0.444 60.851 61.300 -0.009 0.000 1.158 76 I CB 1.738 39.707 38.000 -0.051 0.000 1.315 76 I HN 0.676 nan 8.210 nan 0.000 0.451 77 A N 8.233 131.044 122.820 -0.016 0.000 2.260 77 A HA 0.805 5.125 4.320 -0.000 0.000 0.308 77 A C -0.457 177.075 177.584 -0.085 0.000 1.254 77 A CA -0.315 51.703 52.037 -0.031 0.000 0.874 77 A CB 0.272 19.274 19.000 0.004 0.000 1.153 77 A HN 0.692 nan 8.150 nan 0.000 0.527 78 I N 2.427 122.955 120.570 -0.070 0.000 2.466 78 I HA 0.661 4.831 4.170 -0.000 0.000 0.289 78 I C 0.453 176.535 176.117 -0.059 0.000 1.026 78 I CA -0.280 60.973 61.300 -0.079 0.000 1.078 78 I CB 2.335 40.310 38.000 -0.041 0.000 1.249 78 I HN 0.801 nan 8.210 nan 0.000 0.429 79 G N 4.443 113.193 108.800 -0.083 0.000 2.623 79 G HA2 0.636 4.596 3.960 -0.000 0.000 0.290 79 G HA3 0.636 4.596 3.960 -0.000 0.000 0.290 79 G C -2.008 172.871 174.900 -0.035 0.000 1.437 79 G CA -0.429 44.650 45.100 -0.035 0.000 0.798 79 G HN 0.260 nan 8.290 nan 0.000 0.488 80 V N 0.661 120.591 119.914 0.027 0.000 2.482 80 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 80 V C -0.494 175.650 176.094 0.084 0.000 1.026 80 V CA -0.460 61.870 62.300 0.049 0.000 0.856 80 V CB 1.341 33.210 31.823 0.077 0.000 1.001 80 V HN 0.614 nan 8.190 nan 0.000 0.424 81 L N 6.141 127.405 121.223 0.068 0.000 2.313 81 L HA 0.663 5.003 4.340 -0.000 0.000 0.283 81 L C -0.729 176.341 176.870 0.334 0.000 1.013 81 L CA -0.273 54.639 54.840 0.119 0.000 0.816 81 L CB 1.840 43.844 42.059 -0.091 0.000 1.236 81 L HN 0.494 nan 8.230 nan 0.000 0.419 82 I N 3.190 123.965 120.570 0.341 0.000 2.498 82 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 82 I C 0.008 176.201 176.117 0.127 0.000 1.032 82 I CA -0.720 60.714 61.300 0.222 0.000 1.073 82 I CB 2.047 40.130 38.000 0.137 0.000 1.251 82 I HN 0.557 nan 8.210 nan 0.000 0.426 83 R N 3.531 123.817 120.500 -0.357 0.000 2.522 83 R HA 0.312 4.652 4.340 -0.000 0.000 0.284 83 R C 0.324 176.533 176.300 -0.152 0.000 1.032 83 R CA 0.215 55.963 56.100 -0.586 0.000 1.049 83 R CB 0.676 30.411 30.300 -0.942 0.000 0.956 83 R HN 0.904 nan 8.270 nan 0.000 0.422 84 G N 1.431 110.221 108.800 -0.017 0.000 2.641 84 G HA2 0.353 4.313 3.960 -0.000 0.000 0.239 84 G HA3 0.353 4.313 3.960 -0.000 0.000 0.239 84 G C 0.401 175.301 174.900 -0.000 0.000 1.402 84 G CA 0.173 45.293 45.100 0.033 0.000 1.046 84 G HN 0.693 nan 8.290 nan 0.000 0.565 85 A N -1.289 121.544 122.820 0.021 0.000 2.067 85 A HA 0.309 4.629 4.320 -0.000 0.000 0.217 85 A C 1.628 179.227 177.584 0.026 0.000 1.156 85 A CA 1.893 53.937 52.037 0.010 0.000 0.683 85 A CB -0.741 18.266 19.000 0.012 0.000 0.808 85 A HN 1.020 nan 8.150 nan 0.000 0.455 86 T N -4.414 110.175 114.554 0.059 0.000 2.938 86 T HA 0.528 4.878 4.350 -0.000 0.000 0.285 86 T C -2.361 172.417 174.700 0.129 0.000 1.028 86 T CA -1.650 60.503 62.100 0.089 0.000 1.005 86 T CB 1.401 70.328 68.868 0.099 0.000 1.157 86 T HN -0.037 nan 8.240 nan 0.000 0.550 87 P HA 0.034 nan 4.420 nan 0.000 0.247 87 P C 1.142 178.562 177.300 0.200 0.000 1.225 87 P CA 0.401 63.571 63.100 0.117 0.000 0.768 87 P CB -0.505 31.262 31.700 0.111 0.000 1.020 88 H N -0.367 118.812 119.070 0.181 0.000 2.321 88 H HA -0.226 4.330 4.556 -0.000 0.000 0.295 88 H C 1.636 177.059 175.328 0.159 0.000 1.102 88 H CA 1.675 57.834 56.048 0.185 0.000 1.266 88 H CB -0.504 29.319 29.762 0.100 0.000 1.363 88 H HN 0.135 nan 8.280 nan 0.000 0.492 89 F N 1.985 121.908 119.950 -0.045 0.000 2.091 89 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 89 F C 2.246 177.963 175.800 -0.139 0.000 1.103 89 F CA 2.079 60.008 58.000 -0.118 0.000 1.228 89 F CB -0.327 38.642 39.000 -0.051 0.000 0.984 89 F HN 0.203 nan 8.300 nan 0.000 0.477 90 D N -0.524 119.894 120.400 0.031 0.000 2.097 90 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 90 D C 2.083 178.178 176.300 -0.341 0.000 0.989 90 D CA 1.920 55.785 54.000 -0.224 0.000 0.827 90 D CB -0.613 39.967 40.800 -0.366 0.000 0.966 90 D HN 0.389 nan 8.370 nan 0.000 0.456 91 Y N 1.158 121.457 120.300 -0.001 0.000 2.242 91 Y HA -0.040 4.510 4.550 -0.000 0.000 0.291 91 Y C 2.478 178.397 175.900 0.032 0.000 1.137 91 Y CA 0.300 58.413 58.100 0.021 0.000 1.181 91 Y CB -0.526 37.956 38.460 0.037 0.000 0.989 91 Y HN -0.030 nan 8.280 nan 0.000 0.527 92 I N -0.555 120.035 120.570 0.032 0.000 2.233 92 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 92 I C 2.590 178.663 176.117 -0.073 0.000 1.093 92 I CA 1.086 62.420 61.300 0.057 0.000 1.380 92 I CB -0.689 37.236 38.000 -0.125 0.000 1.067 92 I HN 0.150 nan 8.210 nan 0.000 0.413 93 A N 0.414 123.063 122.820 -0.284 0.000 1.908 93 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 93 A C 2.500 180.005 177.584 -0.132 0.000 1.181 93 A CA 2.337 54.192 52.037 -0.303 0.000 0.627 93 A CB -0.786 17.851 19.000 -0.605 0.000 0.818 93 A HN 0.397 nan 8.150 nan 0.000 0.445 94 S N -0.254 115.384 115.700 -0.103 0.000 2.356 94 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 94 S C 1.884 176.466 174.600 -0.030 0.000 1.032 94 S CA 1.403 59.575 58.200 -0.046 0.000 1.005 94 S CB -0.265 62.933 63.200 -0.004 0.000 0.867 94 S HN 0.591 nan 8.310 nan 0.000 0.449 95 E N 0.670 120.869 120.200 -0.000 0.000 2.158 95 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 95 E C 2.226 178.739 176.600 -0.145 0.000 0.982 95 E CA 0.403 56.763 56.400 -0.067 0.000 0.823 95 E CB -0.750 28.911 29.700 -0.065 0.000 0.766 95 E HN 0.351 nan 8.360 nan 0.000 0.468 96 V N 1.643 121.494 119.914 -0.104 0.000 2.358 96 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 96 V C 2.345 178.432 176.094 -0.011 0.000 1.047 96 V CA 2.495 64.745 62.300 -0.084 0.000 1.035 96 V CB -0.432 31.371 31.823 -0.033 0.000 0.658 96 V HN 0.353 nan 8.190 nan 0.000 0.452 97 S N -0.243 115.462 115.700 0.009 0.000 2.368 97 S HA -0.260 4.210 4.470 -0.000 0.000 0.224 97 S C 2.118 176.640 174.600 -0.130 0.000 1.029 97 S CA 1.700 59.856 58.200 -0.073 0.000 0.988 97 S CB -0.623 62.458 63.200 -0.198 0.000 0.838 97 S HN 0.706 nan 8.310 nan 0.000 0.462 98 K N 1.718 122.055 120.400 -0.105 0.000 2.057 98 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 98 K C 2.309 178.853 176.600 -0.094 0.000 1.049 98 K CA 1.420 57.649 56.287 -0.097 0.000 0.931 98 K CB -1.008 31.448 32.500 -0.074 0.000 0.714 98 K HN 0.451 nan 8.250 nan 0.000 0.440 99 G N 1.574 110.310 108.800 -0.108 0.000 2.421 99 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 99 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 99 G C 1.542 176.392 174.900 -0.083 0.000 1.171 99 G CA 0.859 45.891 45.100 -0.113 0.000 0.775 99 G HN 0.229 nan 8.290 nan 0.000 0.543 100 L N 0.710 121.895 121.223 -0.063 0.000 2.012 100 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 100 L C 3.429 180.269 176.870 -0.050 0.000 1.073 100 L CA 1.170 55.990 54.840 -0.033 0.000 0.748 100 L CB -0.444 41.636 42.059 0.035 0.000 0.891 100 L HN 0.314 nan 8.230 nan 0.000 0.431 101 A N 0.177 122.950 122.820 -0.080 0.000 1.902 101 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 101 A C 2.020 179.567 177.584 -0.062 0.000 1.181 101 A CA 2.092 54.078 52.037 -0.085 0.000 0.623 101 A CB -0.833 18.097 19.000 -0.117 0.000 0.818 101 A HN 0.523 nan 8.150 nan 0.000 0.443 102 N N -0.213 118.451 118.700 -0.061 0.000 2.084 102 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 102 N C 1.656 177.142 175.510 -0.041 0.000 1.030 102 N CA 1.316 54.337 53.050 -0.049 0.000 0.849 102 N CB -0.296 38.160 38.487 -0.052 0.000 1.012 102 N HN 0.422 nan 8.380 nan 0.000 0.423 103 L N 0.208 121.404 121.223 -0.045 0.000 2.042 103 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 103 L C 2.621 179.472 176.870 -0.031 0.000 1.076 103 L CA 0.835 55.652 54.840 -0.038 0.000 0.749 103 L CB -0.494 41.540 42.059 -0.041 0.000 0.893 103 L HN 0.198 nan 8.230 nan 0.000 0.432 104 S N 0.000 115.679 115.700 -0.035 0.000 2.370 104 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 104 S C 1.965 176.557 174.600 -0.013 0.000 1.033 104 S CA 1.245 59.424 58.200 -0.035 0.000 1.011 104 S CB -0.164 63.007 63.200 -0.049 0.000 0.852 104 S HN 0.311 nan 8.310 nan 0.000 0.457 105 L N 0.902 122.118 121.223 -0.012 0.000 2.072 105 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 105 L C 2.771 179.643 176.870 0.004 0.000 1.079 105 L CA 1.717 56.559 54.840 0.002 0.000 0.752 105 L CB -0.640 41.414 42.059 -0.008 0.000 0.906 105 L HN 0.480 nan 8.230 nan 0.000 0.436 106 E N 0.965 121.161 120.200 -0.007 0.000 2.072 106 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 106 E C 2.054 178.654 176.600 -0.000 0.000 0.985 106 E CA 1.058 57.454 56.400 -0.007 0.000 0.801 106 E CB 0.051 29.742 29.700 -0.015 0.000 0.750 106 E HN 0.489 nan 8.360 nan 0.000 0.452 107 L N 0.149 121.372 121.223 0.000 0.000 2.592 107 L HA 0.236 4.576 4.340 -0.000 0.000 0.227 107 L C 0.331 177.218 176.870 0.029 0.000 1.127 107 L CA -0.077 54.766 54.840 0.006 0.000 0.884 107 L CB -0.018 42.038 42.059 -0.006 0.000 1.065 107 L HN 0.065 nan 8.230 nan 0.000 0.457 108 R N 0.961 121.490 120.500 0.048 0.000 3.251 108 R HA -0.198 4.142 4.340 -0.000 0.000 0.249 108 R C -0.065 176.335 176.300 0.168 0.000 0.949 108 R CA 0.657 56.828 56.100 0.119 0.000 0.645 108 R CB -1.591 28.769 30.300 0.099 0.000 1.065 108 R HN 0.297 nan 8.270 nan 0.000 0.452 109 K N 0.360 120.783 120.400 0.039 0.000 2.525 109 K HA 0.404 4.724 4.320 -0.000 0.000 0.254 109 K C -2.833 173.628 176.600 -0.231 0.000 0.934 109 K CA -2.288 53.944 56.287 -0.092 0.000 0.802 109 K CB 2.243 34.712 32.500 -0.051 0.000 1.295 109 K HN -0.285 nan 8.250 nan 0.000 0.433 110 P HA 0.163 nan 4.420 nan 0.000 0.271 110 P C -0.970 176.232 177.300 -0.164 0.000 1.216 110 P CA 0.069 62.958 63.100 -0.352 0.000 0.771 110 P CB 0.419 31.850 31.700 -0.449 0.000 0.864 111 I N 2.385 122.894 120.570 -0.102 0.000 2.468 111 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 111 I C 0.535 176.649 176.117 -0.006 0.000 1.039 111 I CA -0.598 60.678 61.300 -0.040 0.000 1.074 111 I CB 2.100 40.084 38.000 -0.027 0.000 1.228 111 I HN 0.291 nan 8.210 nan 0.000 0.436 112 T N 1.867 116.430 114.554 0.015 0.000 2.927 112 T HA 0.529 4.879 4.350 -0.000 0.000 0.281 112 T C -0.689 174.090 174.700 0.131 0.000 0.998 112 T CA -0.517 61.614 62.100 0.052 0.000 1.019 112 T CB 2.095 70.968 68.868 0.010 0.000 1.061 112 T HN 0.274 nan 8.240 nan 0.000 0.518 113 F N 1.394 121.321 119.950 -0.038 0.000 2.359 113 F HA 0.627 5.154 4.527 -0.000 0.000 0.370 113 F C 0.530 176.320 175.800 -0.017 0.000 1.077 113 F CA -1.263 56.719 58.000 -0.030 0.000 1.136 113 F CB 0.606 39.589 39.000 -0.029 0.000 1.387 113 F HN 0.849 nan 8.300 nan 0.000 0.468 114 G N 4.743 113.378 108.800 -0.275 0.000 4.098 114 G HA2 0.408 4.368 3.960 -0.000 0.000 0.300 114 G HA3 0.408 4.368 3.960 -0.000 0.000 0.300 114 G C -0.955 173.713 174.900 -0.387 0.000 1.187 114 G CA -0.156 44.789 45.100 -0.258 0.000 0.964 114 G HN 0.343 nan 8.290 nan 0.000 0.559 115 V N 1.794 121.224 119.914 -0.807 0.000 2.350 115 V HA 0.344 4.464 4.120 -0.000 0.000 0.276 115 V C 0.289 176.095 176.094 -0.481 0.000 1.028 115 V CA -0.738 61.176 62.300 -0.643 0.000 0.860 115 V CB 1.392 32.760 31.823 -0.758 0.000 0.990 115 V HN 0.252 nan 8.190 nan 0.000 0.453 116 I N 4.795 125.241 120.570 -0.207 0.000 2.474 116 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 116 I C 0.548 176.661 176.117 -0.007 0.000 1.048 116 I CA 0.259 61.515 61.300 -0.073 0.000 1.383 116 I CB 1.554 39.548 38.000 -0.011 0.000 1.412 116 I HN 0.740 nan 8.210 nan 0.000 0.531 117 T N 3.320 117.922 114.554 0.081 0.000 3.150 117 T HA 0.729 5.079 4.350 -0.000 0.000 0.383 117 T C -0.437 174.473 174.700 0.350 0.000 1.313 117 T CA -0.748 61.473 62.100 0.203 0.000 1.235 117 T CB 0.898 69.841 68.868 0.125 0.000 1.088 117 T HN 0.589 nan 8.240 nan 0.000 0.556 118 A N 1.987 125.011 122.820 0.339 0.000 2.324 118 A HA 0.651 4.971 4.320 -0.000 0.000 0.330 118 A C 0.771 178.340 177.584 -0.025 0.000 1.165 118 A CA -0.741 51.382 52.037 0.143 0.000 0.813 118 A CB 0.794 19.839 19.000 0.076 0.000 1.197 118 A HN 0.625 nan 8.150 nan 0.000 0.484 119 D N 0.424 120.763 120.400 -0.101 0.000 2.234 119 D HA 0.017 4.657 4.640 -0.000 0.000 0.205 119 D C 0.922 177.121 176.300 -0.168 0.000 0.962 119 D CA 2.065 55.925 54.000 -0.234 0.000 0.855 119 D CB 0.205 40.914 40.800 -0.153 0.000 0.951 119 D HN 0.735 nan 8.370 nan 0.000 0.500 120 T N -2.548 111.953 114.554 -0.089 0.000 2.906 120 T HA 0.316 4.666 4.350 -0.000 0.000 0.295 120 T C 0.819 175.501 174.700 -0.031 0.000 1.075 120 T CA -0.864 61.200 62.100 -0.061 0.000 1.005 120 T CB 2.002 70.837 68.868 -0.054 0.000 1.136 120 T HN -0.166 nan 8.240 nan 0.000 0.498 121 L N 0.980 122.191 121.223 -0.020 0.000 2.046 121 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 121 L C 2.519 179.378 176.870 -0.020 0.000 1.077 121 L CA 2.256 57.092 54.840 -0.007 0.000 0.747 121 L CB -0.920 41.136 42.059 -0.004 0.000 0.896 121 L HN 0.991 nan 8.230 nan 0.000 0.432 122 E N -0.865 119.316 120.200 -0.032 0.000 2.058 122 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 122 E C 2.157 178.720 176.600 -0.061 0.000 0.997 122 E CA 1.705 58.078 56.400 -0.045 0.000 0.801 122 E CB -0.175 29.494 29.700 -0.050 0.000 0.746 122 E HN 0.702 nan 8.360 nan 0.000 0.450 123 Q N -0.241 119.523 119.800 -0.061 0.000 2.124 123 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 123 Q C 2.145 178.121 176.000 -0.041 0.000 0.977 123 Q CA 1.400 57.160 55.803 -0.072 0.000 0.850 123 Q CB -0.138 28.571 28.738 -0.048 0.000 0.901 123 Q HN 0.376 nan 8.270 nan 0.000 0.429 124 A N 0.794 123.606 122.820 -0.013 0.000 1.873 124 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 124 A C 2.028 179.609 177.584 -0.006 0.000 1.186 124 A CA 1.135 53.177 52.037 0.008 0.000 0.616 124 A CB -0.615 18.402 19.000 0.028 0.000 0.823 124 A HN 0.307 nan 8.150 nan 0.000 0.442 125 I N -0.299 120.260 120.570 -0.018 0.000 2.208 125 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 125 I C 2.447 178.550 176.117 -0.024 0.000 1.097 125 I CA 1.723 63.010 61.300 -0.022 0.000 1.363 125 I CB -0.523 37.461 38.000 -0.027 0.000 1.051 125 I HN 0.421 nan 8.210 nan 0.000 0.413 126 E N 0.593 120.763 120.200 -0.049 0.000 2.130 126 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 126 E C 2.006 178.614 176.600 0.013 0.000 0.998 126 E CA 1.196 57.559 56.400 -0.062 0.000 0.806 126 E CB -0.061 29.506 29.700 -0.221 0.000 0.738 126 E HN 0.478 nan 8.360 nan 0.000 0.459 127 R N -0.630 119.880 120.500 0.016 0.000 2.334 127 R HA 0.225 4.565 4.340 -0.000 0.000 0.216 127 R C 0.416 176.736 176.300 0.034 0.000 0.905 127 R CA 0.231 56.362 56.100 0.050 0.000 1.064 127 R CB 0.876 31.207 30.300 0.051 0.000 1.046 127 R HN -0.076 nan 8.270 nan 0.000 0.508 128 A N 0.587 123.418 122.820 0.019 0.000 3.041 128 A HA 0.499 4.819 4.320 -0.000 0.000 0.307 128 A C 0.769 178.359 177.584 0.010 0.000 1.116 128 A CA -0.006 52.040 52.037 0.015 0.000 1.001 128 A CB 0.005 19.009 19.000 0.007 0.000 1.112 128 A HN 0.304 nan 8.150 nan 0.000 0.556 129 G N -0.321 108.485 108.800 0.010 0.000 2.134 129 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.209 129 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.209 129 G C 0.524 175.416 174.900 -0.012 0.000 0.993 129 G CA 0.883 45.979 45.100 -0.006 0.000 0.669 129 G HN 1.546 nan 8.290 nan 0.000 0.519 130 T N -2.408 112.146 114.554 0.000 0.000 2.412 130 T HA 0.548 4.898 4.350 -0.000 0.000 0.202 130 T C 1.791 176.507 174.700 0.026 0.000 0.848 130 T CA 0.659 62.761 62.100 0.002 0.000 1.196 130 T CB 0.166 69.032 68.868 -0.003 0.000 2.323 130 T HN 0.327 nan 8.240 nan 0.000 0.482 131 K N 0.380 120.813 120.400 0.056 0.000 2.211 131 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 131 K C 1.502 178.239 176.600 0.228 0.000 1.050 131 K CA 1.317 57.675 56.287 0.118 0.000 0.945 131 K CB -0.468 32.114 32.500 0.137 0.000 0.732 131 K HN 0.630 nan 8.250 nan 0.000 0.451 132 H N 0.837 119.895 119.070 -0.019 0.000 2.524 132 H HA 0.191 4.747 4.556 -0.000 0.000 0.299 132 H C 0.599 175.917 175.328 -0.017 0.000 1.074 132 H CA -0.297 55.743 56.048 -0.013 0.000 1.115 132 H CB 0.401 30.163 29.762 -0.001 0.000 1.522 132 H HN 0.489 nan 8.280 nan 0.000 0.543 133 G N 1.901 110.731 108.800 0.051 0.000 2.632 133 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.224 133 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.224 133 G C -0.568 174.340 174.900 0.014 0.000 1.341 133 G CA -0.445 44.650 45.100 -0.009 0.000 0.880 133 G HN 0.446 nan 8.290 nan 0.000 0.566 134 N N 0.288 119.000 118.700 0.021 0.000 2.540 134 N HA 0.300 5.040 4.740 -0.000 0.000 0.275 134 N C 1.072 176.650 175.510 0.114 0.000 1.053 134 N CA -0.701 52.386 53.050 0.062 0.000 0.876 134 N CB 1.292 39.819 38.487 0.066 0.000 1.284 134 N HN 0.441 nan 8.380 nan 0.000 0.518 135 K N 1.912 122.355 120.400 0.071 0.000 2.283 135 K HA 0.005 4.325 4.320 -0.000 0.000 0.202 135 K C 1.567 178.194 176.600 0.045 0.000 1.048 135 K CA 0.808 57.126 56.287 0.052 0.000 0.948 135 K CB -0.245 32.254 32.500 -0.001 0.000 0.742 135 K HN 0.681 nan 8.250 nan 0.000 0.458 136 G N -0.083 108.753 108.800 0.059 0.000 2.404 136 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 136 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 136 G C 1.492 176.427 174.900 0.059 0.000 1.174 136 G CA 0.285 45.405 45.100 0.035 0.000 0.780 136 G HN 0.341 nan 8.290 nan 0.000 0.537 137 W N 1.435 122.707 121.300 -0.046 0.000 2.335 137 W HA -0.055 4.605 4.660 -0.000 0.000 0.311 137 W C 2.692 179.176 176.519 -0.058 0.000 1.213 137 W CA 1.763 59.081 57.345 -0.046 0.000 1.274 137 W CB 0.109 29.558 29.460 -0.018 0.000 1.148 137 W HN 0.333 nan 8.180 nan 0.000 0.498 138 E N -0.477 119.895 120.200 0.287 0.000 2.051 138 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 138 E C 2.266 178.871 176.600 0.008 0.000 0.991 138 E CA 1.457 57.959 56.400 0.170 0.000 0.799 138 E CB -0.623 29.169 29.700 0.153 0.000 0.748 138 E HN 0.291 nan 8.360 nan 0.000 0.449 139 A N 1.214 124.025 122.820 -0.015 0.000 1.969 139 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 139 A C 2.326 179.826 177.584 -0.140 0.000 1.169 139 A CA 1.470 53.477 52.037 -0.051 0.000 0.635 139 A CB -0.482 18.491 19.000 -0.044 0.000 0.810 139 A HN 0.286 nan 8.150 nan 0.000 0.445 140 A N -0.473 122.210 122.820 -0.228 0.000 1.898 140 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 140 A C 2.088 179.393 177.584 -0.466 0.000 1.181 140 A CA 1.590 53.389 52.037 -0.397 0.000 0.620 140 A CB -0.581 18.121 19.000 -0.497 0.000 0.819 140 A HN 0.581 nan 8.150 nan 0.000 0.442 141 L N -0.090 120.847 121.223 -0.477 0.000 2.083 141 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 141 L C 2.664 179.379 176.870 -0.258 0.000 1.083 141 L CA 2.387 56.941 54.840 -0.477 0.000 0.752 141 L CB -0.557 41.250 42.059 -0.420 0.000 0.899 141 L HN 0.385 nan 8.230 nan 0.000 0.433 142 S N -0.988 114.618 115.700 -0.157 0.000 2.368 142 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 142 S C 2.139 176.695 174.600 -0.073 0.000 1.030 142 S CA 1.150 59.302 58.200 -0.080 0.000 0.999 142 S CB -0.370 62.809 63.200 -0.034 0.000 0.844 142 S HN 0.598 nan 8.310 nan 0.000 0.459 143 A N 1.206 123.970 122.820 -0.093 0.000 1.930 143 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 143 A C 2.099 179.753 177.584 0.118 0.000 1.175 143 A CA 1.245 53.282 52.037 -0.001 0.000 0.627 143 A CB -0.694 18.315 19.000 0.014 0.000 0.815 143 A HN 0.623 nan 8.150 nan 0.000 0.443 144 I N -0.594 119.970 120.570 -0.010 0.000 2.127 144 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 144 I C 2.590 178.737 176.117 0.050 0.000 1.075 144 I CA 1.975 63.320 61.300 0.074 0.000 1.334 144 I CB -0.320 37.580 38.000 -0.166 0.000 1.040 144 I HN 0.535 nan 8.210 nan 0.000 0.405 145 E N 0.658 120.847 120.200 -0.019 0.000 2.051 145 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 145 E C 2.364 178.990 176.600 0.043 0.000 0.991 145 E CA 1.358 57.764 56.400 0.010 0.000 0.799 145 E CB 0.096 29.793 29.700 -0.005 0.000 0.748 145 E HN 0.271 nan 8.360 nan 0.000 0.449 146 M N 0.240 119.848 119.600 0.014 0.000 2.132 146 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 146 M C 2.429 178.724 176.300 -0.009 0.000 1.065 146 M CA 1.374 56.664 55.300 -0.017 0.000 1.122 146 M CB -1.025 31.493 32.600 -0.137 0.000 1.365 146 M HN 0.241 nan 8.290 nan 0.000 0.411 147 A N 0.840 123.658 122.820 -0.002 0.000 1.902 147 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 147 A C 2.033 179.664 177.584 0.078 0.000 1.181 147 A CA 1.729 53.769 52.037 0.005 0.000 0.623 147 A CB -0.738 18.238 19.000 -0.039 0.000 0.818 147 A HN 0.470 nan 8.150 nan 0.000 0.443 148 N N -0.216 118.535 118.700 0.084 0.000 2.120 148 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 148 N C 1.653 177.244 175.510 0.134 0.000 1.024 148 N CA 1.543 54.648 53.050 0.092 0.000 0.852 148 N CB -0.531 38.002 38.487 0.077 0.000 1.003 148 N HN 0.456 nan 8.380 nan 0.000 0.424 149 L N 0.122 121.451 121.223 0.176 0.000 2.046 149 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 149 L C 1.738 178.762 176.870 0.256 0.000 1.077 149 L CA 1.536 56.511 54.840 0.224 0.000 0.747 149 L CB -0.791 41.424 42.059 0.260 0.000 0.896 149 L HN -0.067 nan 8.230 nan 0.000 0.432 150 F N 0.332 120.289 119.950 0.011 0.000 2.365 150 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 150 F C 2.311 178.110 175.800 -0.001 0.000 1.090 150 F CA 0.883 58.878 58.000 -0.009 0.000 1.408 150 F CB -0.638 38.349 39.000 -0.022 0.000 1.060 150 F HN 0.130 nan 8.300 nan 0.000 0.534 151 K N -0.199 120.290 120.400 0.148 0.000 2.103 151 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 151 K C 2.090 178.724 176.600 0.057 0.000 1.048 151 K CA 1.866 58.200 56.287 0.079 0.000 0.930 151 K CB -0.221 32.318 32.500 0.065 0.000 0.716 151 K HN 0.303 nan 8.250 nan 0.000 0.444 152 S N 0.056 115.806 115.700 0.083 0.000 2.483 152 S HA 0.010 4.480 4.470 -0.000 0.000 0.221 152 S C 1.748 176.372 174.600 0.040 0.000 1.030 152 S CA -0.097 58.177 58.200 0.123 0.000 0.925 152 S CB -0.048 63.300 63.200 0.247 0.000 0.795 152 S HN 0.089 nan 8.310 nan 0.000 0.511 153 L N 1.574 122.712 121.223 -0.143 0.000 2.179 153 L HA 0.383 4.723 4.340 -0.000 0.000 0.208 153 L C 1.054 177.627 176.870 -0.495 0.000 1.096 153 L CA 1.068 55.624 54.840 -0.474 0.000 0.779 153 L CB -0.507 41.177 42.059 -0.625 0.000 0.922 153 L HN 0.205 nan 8.230 nan 0.000 0.443 154 R N 0.000 120.224 120.500 -0.460 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.878 56.100 -0.370 0.000 0.921 154 R CB 0.000 30.166 30.300 -0.223 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535