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 1ko8_1_B DATA FIRST_RESID 3 DATA SEQUENCE TTNHDHHIYV LMGVSGSGKS AVASEVAHQL HAAFLDGDFL HPRRNIEKMA DATA SEQUENCE SGEPLNDDDR KPWLQALNDA AFAMQRTNKV SLIVCSALKK HYRDLLREGN DATA SEQUENCE PNLSFIYLKG DFDVIESRLK XXXXHFFKTQ MLVTQFETLQ EPGADETDVL DATA SEQUENCE VVDIDQPLEG VVASTIEVIK KG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.687 174.700 -0.021 0.000 1.109 3 T CA 0.000 62.170 62.100 0.117 0.000 1.349 3 T CB 0.000 68.911 68.868 0.071 0.000 0.612 4 T N 3.325 117.875 114.554 -0.008 0.000 2.793 4 T HA 0.223 4.407 4.350 -0.276 0.000 0.289 4 T C 0.359 174.874 174.700 -0.308 0.000 0.956 4 T CA -0.092 61.872 62.100 -0.227 0.000 1.177 4 T CB -0.330 68.295 68.868 -0.404 0.000 0.897 4 T HN 0.626 nan 8.240 nan 0.000 0.533 5 N N 2.357 120.850 118.700 -0.345 0.000 2.719 5 N HA 0.013 4.587 4.740 -0.276 0.000 0.243 5 N C 0.985 176.312 175.510 -0.304 0.000 1.104 5 N CA -0.363 52.461 53.050 -0.377 0.000 0.981 5 N CB 0.093 38.144 38.487 -0.727 0.000 1.290 5 N HN 0.578 nan 8.380 nan 0.000 0.513 6 H N 0.677 119.676 119.070 -0.118 0.000 2.566 6 H HA -0.055 4.336 4.556 -0.275 0.000 0.285 6 H C -0.293 175.026 175.328 -0.015 0.000 1.041 6 H CA 0.660 56.678 56.048 -0.050 0.000 1.207 6 H CB 0.541 30.285 29.762 -0.030 0.000 1.353 6 H HN 0.549 nan 8.280 nan 0.000 0.604 7 D N -0.690 119.720 120.400 0.018 0.000 2.398 7 D HA 0.067 4.542 4.640 -0.276 0.000 0.210 7 D C 0.475 176.917 176.300 0.237 0.000 1.094 7 D CA 0.123 54.181 54.000 0.097 0.000 0.839 7 D CB 0.411 41.252 40.800 0.068 0.000 0.963 7 D HN 0.514 nan 8.370 nan 0.000 0.506 8 H N -0.725 118.354 119.070 0.016 0.000 2.525 8 H HA 0.486 4.880 4.556 -0.269 0.000 0.340 8 H C -0.645 174.695 175.328 0.021 0.000 1.168 8 H CA -0.584 55.470 56.048 0.009 0.000 1.247 8 H CB 1.770 31.500 29.762 -0.053 0.000 1.568 8 H HN -0.059 nan 8.280 nan 0.000 0.536 9 H N 0.502 119.601 119.070 0.049 0.000 2.894 9 H HA 0.363 4.744 4.556 -0.292 0.000 0.367 9 H C -1.391 173.847 175.328 -0.149 0.000 1.144 9 H CA -0.590 55.398 56.048 -0.099 0.000 1.180 9 H CB 1.149 30.825 29.762 -0.142 0.000 1.758 9 H HN 0.405 nan 8.280 nan 0.000 0.541 10 I N 4.540 124.823 120.570 -0.478 0.000 2.354 10 I HA 0.207 4.212 4.170 -0.276 0.000 0.292 10 I C -1.021 174.911 176.117 -0.308 0.000 0.989 10 I CA -0.433 60.707 61.300 -0.267 0.000 1.188 10 I CB 0.949 38.772 38.000 -0.295 0.000 1.342 10 I HN 0.504 nan 8.210 nan 0.000 0.457 11 Y N 5.161 125.476 120.300 0.027 0.000 2.328 11 Y HA 0.502 5.044 4.550 -0.013 0.000 0.337 11 Y C -0.128 175.748 175.900 -0.040 0.000 0.966 11 Y CA -0.851 57.264 58.100 0.024 0.000 1.136 11 Y CB 1.738 40.237 38.460 0.065 0.000 1.170 11 Y HN 0.188 nan 8.280 nan 0.000 0.470 12 V N 5.585 125.497 119.914 -0.003 0.000 2.383 12 V HA 0.215 4.170 4.120 -0.276 0.000 0.275 12 V C -0.063 176.127 176.094 0.160 0.000 1.036 12 V CA -0.824 61.480 62.300 0.007 0.000 0.889 12 V CB 1.059 32.792 31.823 -0.150 0.000 0.985 12 V HN 0.583 nan 8.190 nan 0.000 0.459 13 L N 6.957 128.275 121.223 0.158 0.000 2.295 13 L HA 0.430 4.605 4.340 -0.276 0.000 0.288 13 L C 0.191 177.179 176.870 0.196 0.000 1.079 13 L CA 0.179 55.123 54.840 0.172 0.000 0.830 13 L CB 0.707 42.838 42.059 0.121 0.000 1.200 13 L HN 0.747 nan 8.230 nan 0.000 0.438 14 M N 1.929 121.677 119.600 0.248 0.000 2.573 14 M HA 0.965 5.280 4.480 -0.276 0.000 0.309 14 M C 0.121 176.565 176.300 0.239 0.000 1.202 14 M CA -0.419 55.010 55.300 0.215 0.000 0.975 14 M CB 2.250 34.949 32.600 0.165 0.000 1.600 14 M HN 0.461 nan 8.290 nan 0.000 0.479 15 G N 0.273 109.175 108.800 0.169 0.000 2.321 15 G HA2 0.333 4.127 3.960 -0.276 0.000 0.339 15 G HA3 0.333 4.127 3.960 -0.276 0.000 0.339 15 G C -1.016 173.928 174.900 0.073 0.000 1.518 15 G CA -0.592 44.622 45.100 0.190 0.000 0.994 15 G HN 1.442 nan 8.290 nan 0.000 0.668 16 V N -0.644 119.265 119.914 -0.009 0.000 3.185 16 V HA 0.732 4.687 4.120 -0.276 0.000 0.305 16 V C 1.342 177.428 176.094 -0.015 0.000 1.090 16 V CA 0.273 62.529 62.300 -0.074 0.000 1.107 16 V CB 1.295 32.961 31.823 -0.263 0.000 1.061 16 V HN 1.722 nan 8.190 nan 0.000 0.480 17 S N 2.122 117.819 115.700 -0.005 0.000 2.563 17 S HA 0.421 4.725 4.470 -0.276 0.000 0.294 17 S C 1.345 175.955 174.600 0.016 0.000 1.279 17 S CA 0.935 59.143 58.200 0.013 0.000 1.069 17 S CB -0.386 62.819 63.200 0.008 0.000 0.828 17 S HN 2.534 nan 8.310 nan 0.000 0.497 18 G N 2.685 111.500 108.800 0.026 0.000 2.213 18 G HA2 -0.300 3.495 3.960 -0.276 0.000 0.236 18 G HA3 -0.300 3.495 3.960 -0.276 0.000 0.236 18 G C 0.950 175.867 174.900 0.027 0.000 0.991 18 G CA 0.700 45.820 45.100 0.033 0.000 0.629 18 G HN 1.351 nan 8.290 nan 0.000 0.517 19 S N 0.294 116.009 115.700 0.025 0.000 2.555 19 S HA 0.379 4.684 4.470 -0.276 0.000 0.230 19 S C 2.214 176.822 174.600 0.014 0.000 0.978 19 S CA 1.467 59.679 58.200 0.020 0.000 0.934 19 S CB 0.023 63.237 63.200 0.024 0.000 0.766 19 S HN 2.422 nan 8.310 nan 0.000 0.533 20 G N 1.531 110.343 108.800 0.019 0.000 2.132 20 G HA2 -0.285 3.509 3.960 -0.276 0.000 0.234 20 G HA3 -0.285 3.509 3.960 -0.276 0.000 0.234 20 G C 0.684 175.593 174.900 0.014 0.000 0.989 20 G CA 0.351 45.458 45.100 0.013 0.000 0.676 20 G HN 0.509 nan 8.290 nan 0.000 0.522 21 K N 0.403 120.822 120.400 0.032 0.000 2.032 21 K HA -0.173 3.981 4.320 -0.276 0.000 0.218 21 K C 2.618 179.235 176.600 0.029 0.000 1.054 21 K CA 2.022 58.335 56.287 0.042 0.000 0.941 21 K CB -0.410 32.136 32.500 0.076 0.000 0.720 21 K HN 0.350 nan 8.250 nan 0.000 0.449 22 S N 0.516 116.251 115.700 0.057 0.000 2.419 22 S HA -0.127 4.177 4.470 -0.276 0.000 0.233 22 S C 2.024 176.627 174.600 0.005 0.000 1.016 22 S CA 1.085 59.341 58.200 0.092 0.000 0.974 22 S CB -0.207 63.068 63.200 0.125 0.000 0.786 22 S HN 0.456 nan 8.310 nan 0.000 0.492 23 A N 1.246 124.061 122.820 -0.009 0.000 1.840 23 A HA 0.005 4.160 4.320 -0.276 0.000 0.214 23 A C 2.339 179.872 177.584 -0.086 0.000 1.198 23 A CA 1.356 53.372 52.037 -0.035 0.000 0.608 23 A CB -1.006 17.983 19.000 -0.018 0.000 0.839 23 A HN 0.310 nan 8.150 nan 0.000 0.443 24 V N 0.157 120.025 119.914 -0.076 0.000 2.255 24 V HA -0.296 3.659 4.120 -0.276 0.000 0.247 24 V C 3.102 179.094 176.094 -0.170 0.000 1.051 24 V CA 2.210 64.453 62.300 -0.096 0.000 1.018 24 V CB -1.369 30.416 31.823 -0.063 0.000 0.641 24 V HN 0.624 nan 8.190 nan 0.000 0.445 25 A N -1.004 121.686 122.820 -0.217 0.000 1.908 25 A HA -0.271 3.884 4.320 -0.276 0.000 0.218 25 A C 2.524 179.690 177.584 -0.697 0.000 1.181 25 A CA 2.399 54.205 52.037 -0.386 0.000 0.627 25 A CB -0.895 17.902 19.000 -0.339 0.000 0.818 25 A HN 0.468 nan 8.150 nan 0.000 0.445 26 S N -0.884 114.378 115.700 -0.729 0.000 2.353 26 S HA -0.226 4.079 4.470 -0.276 0.000 0.222 26 S C 2.114 176.536 174.600 -0.296 0.000 1.035 26 S CA 1.989 59.816 58.200 -0.621 0.000 1.025 26 S CB -0.276 62.778 63.200 -0.244 0.000 0.902 26 S HN 0.723 nan 8.310 nan 0.000 0.440 27 E N 0.453 120.536 120.200 -0.195 0.000 2.072 27 E HA -0.028 4.156 4.350 -0.276 0.000 0.190 27 E C 1.905 178.446 176.600 -0.098 0.000 0.982 27 E CA 1.045 57.387 56.400 -0.098 0.000 0.803 27 E CB -0.499 29.155 29.700 -0.076 0.000 0.755 27 E HN 0.259 nan 8.360 nan 0.000 0.453 28 V N 0.756 120.580 119.914 -0.150 0.000 2.332 28 V HA -0.287 3.668 4.120 -0.276 0.000 0.248 28 V C 2.316 178.325 176.094 -0.142 0.000 1.055 28 V CA 1.999 64.214 62.300 -0.141 0.000 1.038 28 V CB -0.782 30.950 31.823 -0.151 0.000 0.651 28 V HN 0.497 nan 8.190 nan 0.000 0.450 29 A N -1.601 121.120 122.820 -0.164 0.000 1.969 29 A HA -0.244 3.910 4.320 -0.276 0.000 0.218 29 A C 2.196 179.737 177.584 -0.072 0.000 1.169 29 A CA 1.580 53.554 52.037 -0.105 0.000 0.635 29 A CB -0.798 18.150 19.000 -0.086 0.000 0.810 29 A HN 0.733 nan 8.150 nan 0.000 0.445 30 H N -0.534 118.443 119.070 -0.156 0.000 2.524 30 H HA 0.080 4.468 4.556 -0.279 0.000 0.282 30 H C 1.107 176.273 175.328 -0.270 0.000 1.016 30 H CA 1.215 57.169 56.048 -0.156 0.000 1.270 30 H CB 0.148 29.850 29.762 -0.100 0.000 1.394 30 H HN 0.580 nan 8.280 nan 0.000 0.568 31 Q N 0.251 119.894 119.800 -0.260 0.000 2.280 31 Q HA 0.164 4.338 4.340 -0.276 0.000 0.201 31 Q C 0.693 176.490 176.000 -0.339 0.000 0.890 31 Q CA -0.017 55.590 55.803 -0.328 0.000 0.947 31 Q CB 0.864 29.503 28.738 -0.164 0.000 1.081 31 Q HN 0.463 nan 8.270 nan 0.000 0.502 32 L N -1.314 119.702 121.223 -0.344 0.000 3.521 32 L HA 0.214 4.388 4.340 -0.276 0.000 0.323 32 L C -0.715 176.101 176.870 -0.091 0.000 1.268 32 L CA -0.348 54.387 54.840 -0.175 0.000 1.064 32 L CB 0.193 42.194 42.059 -0.098 0.000 1.455 32 L HN 0.256 nan 8.230 nan 0.000 0.622 33 H N 0.322 119.347 119.070 -0.074 0.000 2.506 33 H HA -0.133 4.259 4.556 -0.273 0.000 0.323 33 H C 0.429 175.743 175.328 -0.023 0.000 1.076 33 H CA 0.549 56.566 56.048 -0.052 0.000 1.108 33 H CB -0.967 28.759 29.762 -0.060 0.000 1.569 33 H HN 0.510 nan 8.280 nan 0.000 0.399 34 A N 0.544 123.387 122.820 0.039 0.000 2.320 34 A HA 0.848 5.003 4.320 -0.276 0.000 0.334 34 A C 0.426 178.062 177.584 0.087 0.000 1.147 34 A CA -0.237 51.831 52.037 0.051 0.000 0.820 34 A CB 1.085 20.105 19.000 0.034 0.000 1.218 34 A HN 0.729 nan 8.150 nan 0.000 0.482 35 A N 0.654 123.523 122.820 0.082 0.000 2.477 35 A HA 0.517 4.672 4.320 -0.276 0.000 0.246 35 A C -0.637 177.065 177.584 0.197 0.000 1.078 35 A CA 0.161 52.261 52.037 0.105 0.000 0.770 35 A CB -0.284 18.746 19.000 0.050 0.000 1.011 35 A HN 1.447 nan 8.150 nan 0.000 0.494 36 F N 2.705 122.670 119.950 0.025 0.000 2.529 36 F HA 0.661 5.025 4.527 -0.273 0.000 0.320 36 F C -1.356 174.461 175.800 0.028 0.000 1.118 36 F CA -1.761 56.254 58.000 0.025 0.000 0.915 36 F CB 1.742 40.762 39.000 0.033 0.000 1.161 36 F HN 0.478 nan 8.300 nan 0.000 0.445 37 L N 6.095 127.088 121.223 -0.383 0.000 2.438 37 L HA 0.449 4.624 4.340 -0.276 0.000 0.270 37 L C -1.351 175.147 176.870 -0.621 0.000 0.972 37 L CA -0.328 54.189 54.840 -0.538 0.000 0.831 37 L CB 1.423 43.364 42.059 -0.197 0.000 1.273 37 L HN 0.610 nan 8.230 nan 0.000 0.405 38 D N 3.212 123.130 120.400 -0.802 0.000 2.339 38 D HA 0.242 4.716 4.640 -0.276 0.000 0.241 38 D C 1.037 177.014 176.300 -0.538 0.000 1.183 38 D CA 0.268 53.876 54.000 -0.653 0.000 0.859 38 D CB 1.927 42.092 40.800 -1.059 0.000 1.067 38 D HN 0.800 nan 8.370 nan 0.000 0.484 39 G N 3.338 112.002 108.800 -0.228 0.000 2.776 39 G HA2 -0.196 3.599 3.960 -0.276 0.000 0.209 39 G HA3 -0.196 3.599 3.960 -0.276 0.000 0.209 39 G C 1.069 176.052 174.900 0.139 0.000 1.145 39 G CA 0.003 45.056 45.100 -0.080 0.000 0.791 39 G HN 0.437 nan 8.290 nan 0.000 0.530 40 D N 0.473 120.868 120.400 -0.009 0.000 2.269 40 D HA -0.040 4.435 4.640 -0.276 0.000 0.208 40 D C 1.830 178.282 176.300 0.253 0.000 0.963 40 D CA 0.328 54.409 54.000 0.135 0.000 0.864 40 D CB -0.290 40.536 40.800 0.043 0.000 0.936 40 D HN 0.544 nan 8.370 nan 0.000 0.505 41 F N 0.080 120.098 119.950 0.113 0.000 2.699 41 F HA 0.041 4.405 4.527 -0.272 0.000 0.298 41 F C 1.615 177.463 175.800 0.080 0.000 1.154 41 F CA -0.037 58.006 58.000 0.071 0.000 1.457 41 F CB 0.115 39.122 39.000 0.010 0.000 1.106 41 F HN -0.081 nan 8.300 nan 0.000 0.585 42 L N -0.797 120.580 121.223 0.257 0.000 2.700 42 L HA 0.146 4.320 4.340 -0.276 0.000 0.234 42 L C -0.033 176.967 176.870 0.217 0.000 1.156 42 L CA -0.103 54.849 54.840 0.187 0.000 0.946 42 L CB -0.935 41.179 42.059 0.091 0.000 1.216 42 L HN 0.094 nan 8.230 nan 0.000 0.493 43 H N 0.833 120.052 119.070 0.249 0.000 2.790 43 H HA 0.132 4.523 4.556 -0.274 0.000 0.358 43 H C -1.879 173.496 175.328 0.077 0.000 1.103 43 H CA -1.004 55.105 56.048 0.101 0.000 1.426 43 H CB 0.361 30.049 29.762 -0.123 0.000 1.424 43 H HN -0.022 nan 8.280 nan 0.000 0.599 44 P HA 0.006 nan 4.420 nan 0.000 0.273 44 P C 0.676 178.024 177.300 0.079 0.000 1.250 44 P CA -0.413 62.756 63.100 0.115 0.000 0.793 44 P CB 0.847 32.605 31.700 0.095 0.000 1.011 45 R N 1.118 121.647 120.500 0.048 0.000 2.105 45 R HA -0.144 4.030 4.340 -0.276 0.000 0.239 45 R C 2.001 178.304 176.300 0.006 0.000 1.135 45 R CA 1.862 57.977 56.100 0.025 0.000 0.967 45 R CB -0.536 29.775 30.300 0.018 0.000 0.861 45 R HN 0.371 nan 8.270 nan 0.000 0.442 46 R N -0.186 120.317 120.500 0.006 0.000 2.062 46 R HA -0.011 4.163 4.340 -0.276 0.000 0.231 46 R C 1.961 178.236 176.300 -0.041 0.000 1.136 46 R CA 1.545 57.638 56.100 -0.012 0.000 0.948 46 R CB -0.566 29.731 30.300 -0.004 0.000 0.845 46 R HN 0.242 nan 8.270 nan 0.000 0.430 47 N N 0.916 119.587 118.700 -0.049 0.000 2.132 47 N HA -0.172 4.403 4.740 -0.276 0.000 0.191 47 N C 1.708 177.099 175.510 -0.198 0.000 1.015 47 N CA 1.250 54.210 53.050 -0.150 0.000 0.864 47 N CB -0.263 38.102 38.487 -0.204 0.000 1.006 47 N HN 0.165 nan 8.380 nan 0.000 0.430 48 I N 1.403 121.900 120.570 -0.123 0.000 2.142 48 I HA -0.172 3.833 4.170 -0.276 0.000 0.240 48 I C 2.031 178.100 176.117 -0.080 0.000 1.078 48 I CA 1.252 62.493 61.300 -0.100 0.000 1.343 48 I CB -0.944 37.035 38.000 -0.034 0.000 1.046 48 I HN 0.169 nan 8.210 nan 0.000 0.405 49 E N 1.252 121.418 120.200 -0.057 0.000 2.077 49 E HA -0.186 3.998 4.350 -0.276 0.000 0.193 49 E C 2.090 178.657 176.600 -0.055 0.000 0.989 49 E CA 0.960 57.333 56.400 -0.045 0.000 0.800 49 E CB -0.256 29.426 29.700 -0.030 0.000 0.746 49 E HN 0.514 nan 8.360 nan 0.000 0.452 50 K N 0.114 120.473 120.400 -0.068 0.000 2.209 50 K HA -0.042 4.112 4.320 -0.276 0.000 0.204 50 K C 2.136 178.683 176.600 -0.088 0.000 1.048 50 K CA 0.925 57.169 56.287 -0.071 0.000 0.940 50 K CB -0.144 32.311 32.500 -0.076 0.000 0.729 50 K HN 0.166 nan 8.250 nan 0.000 0.451 51 M N -0.144 119.385 119.600 -0.119 0.000 2.388 51 M HA -0.014 4.301 4.480 -0.276 0.000 0.265 51 M C 2.019 178.271 176.300 -0.080 0.000 1.088 51 M CA 0.838 56.063 55.300 -0.125 0.000 1.134 51 M CB 0.099 32.585 32.600 -0.190 0.000 1.384 51 M HN 0.082 nan 8.290 nan 0.000 0.447 52 A N -0.899 121.883 122.820 -0.065 0.000 2.238 52 A HA 0.063 4.218 4.320 -0.276 0.000 0.208 52 A C 1.941 179.506 177.584 -0.030 0.000 1.177 52 A CA 0.735 52.748 52.037 -0.041 0.000 0.804 52 A CB -0.320 18.660 19.000 -0.034 0.000 0.823 52 A HN 0.362 nan 8.150 nan 0.000 0.482 53 S N -1.569 114.110 115.700 -0.035 0.000 2.528 53 S HA 0.351 4.656 4.470 -0.276 0.000 0.219 53 S C 1.533 176.119 174.600 -0.022 0.000 0.985 53 S CA 0.796 58.981 58.200 -0.025 0.000 0.914 53 S CB 0.309 63.493 63.200 -0.027 0.000 0.776 53 S HN 1.423 nan 8.310 nan 0.000 0.526 54 G N 1.931 110.714 108.800 -0.028 0.000 2.253 54 G HA2 -0.197 3.597 3.960 -0.276 0.000 0.209 54 G HA3 -0.197 3.597 3.960 -0.276 0.000 0.209 54 G C -0.209 174.674 174.900 -0.027 0.000 0.997 54 G CA -0.185 44.902 45.100 -0.022 0.000 0.640 54 G HN 0.595 nan 8.290 nan 0.000 0.496 55 E N 1.478 121.658 120.200 -0.033 0.000 2.283 55 E HA 0.562 4.747 4.350 -0.276 0.000 0.278 55 E C -2.887 173.683 176.600 -0.051 0.000 1.027 55 E CA -2.122 54.258 56.400 -0.034 0.000 0.843 55 E CB 1.522 31.205 29.700 -0.029 0.000 1.062 55 E HN 0.198 nan 8.360 nan 0.000 0.401 56 P HA 0.139 nan 4.420 nan 0.000 0.284 56 P C -0.288 176.978 177.300 -0.056 0.000 1.253 56 P CA -0.377 62.690 63.100 -0.055 0.000 0.800 56 P CB 0.620 32.304 31.700 -0.028 0.000 0.961 57 L N 2.069 123.239 121.223 -0.088 0.000 2.468 57 L HA 0.247 4.421 4.340 -0.276 0.000 0.253 57 L C 1.116 177.975 176.870 -0.019 0.000 1.237 57 L CA -0.221 54.573 54.840 -0.077 0.000 0.823 57 L CB -0.240 41.734 42.059 -0.141 0.000 1.124 57 L HN 0.516 nan 8.230 nan 0.000 0.504 58 N N -2.256 116.447 118.700 0.005 0.000 2.545 58 N HA 0.207 4.781 4.740 -0.276 0.000 0.289 58 N C -0.106 175.451 175.510 0.078 0.000 1.279 58 N CA -0.789 52.290 53.050 0.049 0.000 0.824 58 N CB 0.506 39.018 38.487 0.042 0.000 1.395 58 N HN 0.362 nan 8.380 nan 0.000 0.526 59 D N -0.912 119.565 120.400 0.129 0.000 2.228 59 D HA -0.175 4.300 4.640 -0.276 0.000 0.203 59 D C 0.781 177.158 176.300 0.128 0.000 0.988 59 D CA 1.360 55.467 54.000 0.179 0.000 0.864 59 D CB -0.182 40.754 40.800 0.227 0.000 0.928 59 D HN 0.790 nan 8.370 nan 0.000 0.469 60 D N -0.044 120.411 120.400 0.091 0.000 2.234 60 D HA -0.100 4.374 4.640 -0.276 0.000 0.205 60 D C 1.229 177.569 176.300 0.068 0.000 0.962 60 D CA 0.786 54.832 54.000 0.076 0.000 0.855 60 D CB 0.139 40.972 40.800 0.056 0.000 0.951 60 D HN 0.035 nan 8.370 nan 0.000 0.500 61 D N 0.225 120.658 120.400 0.055 0.000 2.117 61 D HA -0.099 4.376 4.640 -0.276 0.000 0.198 61 D C 2.038 178.401 176.300 0.105 0.000 0.982 61 D CA 0.583 54.615 54.000 0.053 0.000 0.828 61 D CB -0.218 40.583 40.800 0.001 0.000 0.967 61 D HN 0.312 nan 8.370 nan 0.000 0.464 62 R N 1.049 121.610 120.500 0.101 0.000 2.200 62 R HA -0.091 4.084 4.340 -0.276 0.000 0.234 62 R C 2.220 178.621 176.300 0.170 0.000 1.127 62 R CA 0.573 56.778 56.100 0.175 0.000 0.989 62 R CB -0.105 30.195 30.300 -0.001 0.000 0.869 62 R HN 0.187 nan 8.270 nan 0.000 0.459 63 K N 0.886 121.354 120.400 0.112 0.000 1.987 63 K HA -0.155 4.000 4.320 -0.276 0.000 0.216 63 K C -0.839 175.802 176.600 0.069 0.000 1.051 63 K CA 1.676 58.012 56.287 0.081 0.000 0.942 63 K CB -0.633 31.916 32.500 0.081 0.000 0.722 63 K HN 0.072 nan 8.250 nan 0.000 0.444 64 P HA -0.128 nan 4.420 nan 0.000 0.223 64 P C 0.522 177.888 177.300 0.109 0.000 1.151 64 P CA 0.746 63.894 63.100 0.080 0.000 0.787 64 P CB -0.085 31.670 31.700 0.091 0.000 0.788 65 W N 0.749 122.008 121.300 -0.069 0.000 2.379 65 W HA -0.078 4.417 4.660 -0.273 0.000 0.307 65 W C 1.767 178.185 176.519 -0.168 0.000 1.200 65 W CA 1.210 58.461 57.345 -0.158 0.000 1.297 65 W CB -1.097 28.236 29.460 -0.212 0.000 1.140 65 W HN -0.228 nan 8.180 nan 0.000 0.507 66 L N 0.563 121.623 121.223 -0.271 0.000 2.083 66 L HA -0.226 3.949 4.340 -0.276 0.000 0.209 66 L C 2.599 179.297 176.870 -0.287 0.000 1.083 66 L CA 1.796 56.365 54.840 -0.451 0.000 0.752 66 L CB -1.141 40.725 42.059 -0.322 0.000 0.899 66 L HN 0.058 nan 8.230 nan 0.000 0.433 67 Q N 0.318 120.023 119.800 -0.157 0.000 2.124 67 Q HA -0.171 4.003 4.340 -0.276 0.000 0.202 67 Q C 2.194 178.123 176.000 -0.117 0.000 0.977 67 Q CA 1.938 57.673 55.803 -0.114 0.000 0.850 67 Q CB -0.166 28.536 28.738 -0.059 0.000 0.901 67 Q HN 0.448 nan 8.270 nan 0.000 0.429 68 A N 0.127 122.875 122.820 -0.121 0.000 1.873 68 A HA -0.111 4.044 4.320 -0.276 0.000 0.215 68 A C 2.097 179.592 177.584 -0.149 0.000 1.186 68 A CA 1.311 53.290 52.037 -0.098 0.000 0.616 68 A CB -0.817 18.149 19.000 -0.056 0.000 0.823 68 A HN 0.451 nan 8.150 nan 0.000 0.442 69 L N 0.077 121.134 121.223 -0.277 0.000 2.043 69 L HA -0.262 3.913 4.340 -0.276 0.000 0.212 69 L C 2.658 179.414 176.870 -0.189 0.000 1.075 69 L CA 1.735 56.400 54.840 -0.291 0.000 0.752 69 L CB -0.702 41.066 42.059 -0.484 0.000 0.891 69 L HN 0.557 nan 8.230 nan 0.000 0.432 70 N N 0.102 118.697 118.700 -0.176 0.000 2.120 70 N HA -0.200 4.374 4.740 -0.276 0.000 0.188 70 N C 1.393 176.874 175.510 -0.049 0.000 1.024 70 N CA 1.727 54.707 53.050 -0.117 0.000 0.852 70 N CB -0.061 38.354 38.487 -0.120 0.000 1.003 70 N HN 0.286 nan 8.380 nan 0.000 0.424 71 D N 0.710 121.082 120.400 -0.047 0.000 2.097 71 D HA -0.062 4.413 4.640 -0.276 0.000 0.195 71 D C 1.842 178.173 176.300 0.052 0.000 0.989 71 D CA 1.400 55.412 54.000 0.021 0.000 0.827 71 D CB -0.610 40.188 40.800 -0.002 0.000 0.966 71 D HN 0.370 nan 8.370 nan 0.000 0.456 72 A N 0.889 123.701 122.820 -0.014 0.000 1.978 72 A HA -0.081 4.073 4.320 -0.276 0.000 0.220 72 A C 2.264 179.830 177.584 -0.030 0.000 1.170 72 A CA 2.251 54.274 52.037 -0.024 0.000 0.636 72 A CB -0.623 18.343 19.000 -0.057 0.000 0.810 72 A HN 0.247 nan 8.150 nan 0.000 0.448 73 A N -1.276 121.523 122.820 -0.036 0.000 1.872 73 A HA 0.026 4.180 4.320 -0.276 0.000 0.214 73 A C 2.008 179.578 177.584 -0.024 0.000 1.187 73 A CA 1.461 53.463 52.037 -0.057 0.000 0.614 73 A CB -0.704 18.242 19.000 -0.090 0.000 0.826 73 A HN 0.614 nan 8.150 nan 0.000 0.442 74 F N 1.103 120.989 119.950 -0.106 0.000 2.161 74 F HA -0.110 4.252 4.527 -0.274 0.000 0.300 74 F C 2.466 178.227 175.800 -0.066 0.000 1.089 74 F CA 1.086 59.031 58.000 -0.092 0.000 1.282 74 F CB -0.365 38.585 39.000 -0.083 0.000 1.010 74 F HN 0.241 nan 8.300 nan 0.000 0.485 75 A N -0.007 122.763 122.820 -0.082 0.000 1.929 75 A HA -0.136 4.019 4.320 -0.276 0.000 0.216 75 A C 2.253 179.750 177.584 -0.146 0.000 1.176 75 A CA 1.564 53.520 52.037 -0.136 0.000 0.628 75 A CB -0.695 18.289 19.000 -0.025 0.000 0.816 75 A HN 0.455 nan 8.150 nan 0.000 0.444 76 M N -0.205 119.332 119.600 -0.105 0.000 2.159 76 M HA -0.216 4.098 4.480 -0.276 0.000 0.263 76 M C 2.205 178.448 176.300 -0.094 0.000 1.063 76 M CA 1.886 57.137 55.300 -0.082 0.000 1.110 76 M CB -0.342 32.224 32.600 -0.057 0.000 1.374 76 M HN 0.668 nan 8.290 nan 0.000 0.411 77 Q N -0.548 119.175 119.800 -0.129 0.000 2.472 77 Q HA -0.004 4.170 4.340 -0.276 0.000 0.208 77 Q C 1.714 177.728 176.000 0.023 0.000 0.958 77 Q CA 0.850 56.612 55.803 -0.068 0.000 0.932 77 Q CB -0.244 28.413 28.738 -0.135 0.000 1.007 77 Q HN 0.159 nan 8.270 nan 0.000 0.508 78 R N 0.499 120.931 120.500 -0.114 0.000 2.119 78 R HA 0.031 4.205 4.340 -0.276 0.000 0.222 78 R C 1.082 177.420 176.300 0.063 0.000 1.088 78 R CA 1.716 57.763 56.100 -0.089 0.000 0.984 78 R CB -0.090 30.096 30.300 -0.190 0.000 0.884 78 R HN 0.628 nan 8.270 nan 0.000 0.447 79 T N -3.502 111.060 114.554 0.014 0.000 3.058 79 T HA 0.299 4.484 4.350 -0.276 0.000 0.278 79 T C 0.262 174.878 174.700 -0.140 0.000 0.974 79 T CA -0.540 61.552 62.100 -0.014 0.000 0.893 79 T CB 0.399 69.251 68.868 -0.027 0.000 1.138 79 T HN -0.090 nan 8.240 nan 0.000 0.529 80 N N 1.393 119.940 118.700 -0.254 0.000 2.314 80 N HA 0.342 4.916 4.740 -0.276 0.000 0.294 80 N C 0.263 175.419 175.510 -0.589 0.000 1.029 80 N CA -0.602 52.260 53.050 -0.313 0.000 0.845 80 N CB 2.726 41.138 38.487 -0.126 0.000 1.321 80 N HN 0.069 nan 8.380 nan 0.000 0.481 81 K N 0.283 120.393 120.400 -0.483 0.000 2.002 81 K HA -0.002 4.152 4.320 -0.276 0.000 0.209 81 K C 0.475 177.035 176.600 -0.067 0.000 1.048 81 K CA 1.139 57.226 56.287 -0.334 0.000 0.930 81 K CB 0.110 32.539 32.500 -0.118 0.000 0.714 81 K HN 0.292 nan 8.250 nan 0.000 0.438 82 V N 0.656 120.568 119.914 -0.004 0.000 2.680 82 V HA 0.293 4.247 4.120 -0.276 0.000 0.309 82 V C -0.589 175.562 176.094 0.096 0.000 1.052 82 V CA -0.872 61.502 62.300 0.124 0.000 0.908 82 V CB 1.965 33.887 31.823 0.165 0.000 1.001 82 V HN 0.020 nan 8.190 nan 0.000 0.431 83 S N 3.890 119.676 115.700 0.144 0.000 2.538 83 S HA 0.752 5.057 4.470 -0.276 0.000 0.288 83 S C -0.878 173.821 174.600 0.165 0.000 1.108 83 S CA -0.552 57.712 58.200 0.106 0.000 0.971 83 S CB 1.400 64.619 63.200 0.031 0.000 1.041 83 S HN 0.555 nan 8.310 nan 0.000 0.483 84 L N 3.896 125.225 121.223 0.177 0.000 2.313 84 L HA 0.623 4.797 4.340 -0.276 0.000 0.283 84 L C -0.872 176.138 176.870 0.233 0.000 1.013 84 L CA -0.523 54.442 54.840 0.208 0.000 0.816 84 L CB 1.208 43.370 42.059 0.173 0.000 1.236 84 L HN 0.488 nan 8.230 nan 0.000 0.419 85 I N 3.413 124.068 120.570 0.141 0.000 2.433 85 I HA 0.346 4.351 4.170 -0.276 0.000 0.292 85 I C -0.381 175.798 176.117 0.104 0.000 1.001 85 I CA -0.839 60.507 61.300 0.077 0.000 1.119 85 I CB 2.528 40.509 38.000 -0.030 0.000 1.289 85 I HN 0.216 nan 8.210 nan 0.000 0.438 86 V N 5.708 125.691 119.914 0.114 0.000 2.383 86 V HA 0.309 4.263 4.120 -0.276 0.000 0.275 86 V C -0.364 175.772 176.094 0.069 0.000 1.036 86 V CA -0.252 62.120 62.300 0.120 0.000 0.889 86 V CB 1.283 33.202 31.823 0.159 0.000 0.985 86 V HN 0.866 nan 8.190 nan 0.000 0.459 87 C N 4.530 123.890 119.300 0.100 0.000 2.817 87 C HA 0.355 4.649 4.460 -0.276 0.000 0.385 87 C C 1.622 176.718 174.990 0.178 0.000 1.050 87 C CA 0.033 59.126 59.018 0.125 0.000 1.245 87 C CB 1.111 28.825 27.740 -0.045 0.000 1.706 87 C HN 1.053 nan 8.230 nan 0.000 0.488 88 S N 4.201 120.037 115.700 0.226 0.000 2.420 88 S HA -0.065 4.240 4.470 -0.276 0.000 0.237 88 S C 1.379 176.076 174.600 0.162 0.000 1.023 88 S CA 1.392 59.698 58.200 0.178 0.000 0.991 88 S CB -0.512 62.783 63.200 0.158 0.000 0.792 88 S HN 2.654 nan 8.310 nan 0.000 0.488 89 A N 0.824 123.779 122.820 0.225 0.000 2.208 89 A HA -0.153 4.002 4.320 -0.276 0.000 0.277 89 A C 0.930 178.566 177.584 0.086 0.000 1.377 89 A CA 1.069 53.235 52.037 0.214 0.000 0.758 89 A CB -2.239 16.848 19.000 0.146 0.000 1.122 89 A HN 0.701 nan 8.150 nan 0.000 0.350 90 L N -1.063 120.243 121.223 0.138 0.000 2.478 90 L HA 0.031 4.206 4.340 -0.276 0.000 0.223 90 L C 1.210 177.962 176.870 -0.197 0.000 1.140 90 L CA 0.962 55.777 54.840 -0.042 0.000 0.842 90 L CB -0.207 41.859 42.059 0.013 0.000 0.953 90 L HN 0.491 nan 8.230 nan 0.000 0.452 91 K N 0.040 120.222 120.400 -0.363 0.000 2.324 91 K HA 0.209 4.363 4.320 -0.276 0.000 0.253 91 K C 0.416 176.811 176.600 -0.342 0.000 0.932 91 K CA -0.701 55.294 56.287 -0.487 0.000 0.799 91 K CB 2.545 34.508 32.500 -0.895 0.000 1.154 91 K HN -0.219 nan 8.250 nan 0.000 0.425 92 K N 1.758 122.019 120.400 -0.232 0.000 2.049 92 K HA -0.310 3.844 4.320 -0.276 0.000 0.219 92 K C 1.732 178.278 176.600 -0.089 0.000 1.056 92 K CA 1.910 58.102 56.287 -0.158 0.000 0.946 92 K CB -0.248 32.192 32.500 -0.099 0.000 0.723 92 K HN 0.668 nan 8.250 nan 0.000 0.453 93 H N -1.018 117.960 119.070 -0.153 0.000 2.353 93 H HA -0.194 4.198 4.556 -0.274 0.000 0.298 93 H C 1.926 177.305 175.328 0.085 0.000 1.103 93 H CA 2.101 58.121 56.048 -0.046 0.000 1.293 93 H CB 0.069 29.811 29.762 -0.033 0.000 1.372 93 H HN 0.266 nan 8.280 nan 0.000 0.501 94 Y N 0.739 120.949 120.300 -0.150 0.000 2.242 94 Y HA -0.078 4.305 4.550 -0.279 0.000 0.291 94 Y C 2.866 178.677 175.900 -0.150 0.000 1.137 94 Y CA 0.496 58.486 58.100 -0.183 0.000 1.181 94 Y CB -0.771 37.658 38.460 -0.052 0.000 0.989 94 Y HN 0.135 nan 8.280 nan 0.000 0.527 95 R N 0.100 120.607 120.500 0.012 0.000 2.091 95 R HA -0.164 4.010 4.340 -0.276 0.000 0.238 95 R C 1.575 177.935 176.300 0.100 0.000 1.136 95 R CA 1.667 57.746 56.100 -0.035 0.000 0.959 95 R CB -0.226 29.836 30.300 -0.397 0.000 0.856 95 R HN 0.327 nan 8.270 nan 0.000 0.437 96 D N 0.412 120.812 120.400 0.001 0.000 2.162 96 D HA -0.062 4.412 4.640 -0.276 0.000 0.203 96 D C 1.950 178.236 176.300 -0.023 0.000 0.967 96 D CA 0.672 54.682 54.000 0.016 0.000 0.840 96 D CB -0.041 40.767 40.800 0.013 0.000 0.972 96 D HN 0.152 nan 8.370 nan 0.000 0.482 97 L N 0.495 121.649 121.223 -0.115 0.000 2.127 97 L HA -0.143 4.031 4.340 -0.276 0.000 0.211 97 L C 2.350 179.171 176.870 -0.083 0.000 1.089 97 L CA 0.634 55.392 54.840 -0.137 0.000 0.757 97 L CB -0.170 41.751 42.059 -0.230 0.000 0.899 97 L HN 0.056 nan 8.230 nan 0.000 0.434 98 L N -1.034 120.172 121.223 -0.029 0.000 2.217 98 L HA -0.129 4.046 4.340 -0.276 0.000 0.211 98 L C 2.543 179.387 176.870 -0.042 0.000 1.107 98 L CA 0.893 55.711 54.840 -0.037 0.000 0.783 98 L CB -0.358 41.712 42.059 0.018 0.000 0.919 98 L HN 0.228 nan 8.230 nan 0.000 0.442 99 R N 0.006 120.514 120.500 0.013 0.000 2.200 99 R HA -0.026 4.148 4.340 -0.276 0.000 0.208 99 R C 0.747 177.031 176.300 -0.026 0.000 1.033 99 R CA -0.021 56.076 56.100 -0.006 0.000 1.000 99 R CB -0.057 30.277 30.300 0.056 0.000 0.906 99 R HN 0.253 nan 8.270 nan 0.000 0.462 100 E N 0.730 120.912 120.200 -0.030 0.000 2.463 100 E HA -0.034 4.151 4.350 -0.276 0.000 0.248 100 E C 0.499 177.061 176.600 -0.064 0.000 1.106 100 E CA 0.679 57.055 56.400 -0.039 0.000 0.946 100 E CB 0.098 29.774 29.700 -0.040 0.000 0.971 100 E HN 0.443 nan 8.360 nan 0.000 0.478 101 G N 4.543 113.308 108.800 -0.058 0.000 2.258 101 G HA2 -0.243 3.552 3.960 -0.276 0.000 0.233 101 G HA3 -0.243 3.552 3.960 -0.276 0.000 0.233 101 G C -0.023 174.855 174.900 -0.037 0.000 1.006 101 G CA -0.032 45.020 45.100 -0.079 0.000 0.620 101 G HN 0.606 nan 8.290 nan 0.000 0.511 102 N N 1.596 120.269 118.700 -0.044 0.000 2.800 102 N HA 0.370 4.944 4.740 -0.276 0.000 0.240 102 N C -2.034 173.415 175.510 -0.102 0.000 1.096 102 N CA -0.940 52.072 53.050 -0.064 0.000 0.877 102 N CB 2.210 40.640 38.487 -0.094 0.000 1.138 102 N HN 0.246 nan 8.380 nan 0.000 0.509 103 P HA -0.016 nan 4.420 nan 0.000 0.241 103 P C 0.357 177.597 177.300 -0.100 0.000 1.191 103 P CA 0.632 63.711 63.100 -0.035 0.000 0.771 103 P CB 0.312 32.054 31.700 0.069 0.000 0.929 104 N N 0.140 118.705 118.700 -0.225 0.000 2.313 104 N HA 0.040 4.614 4.740 -0.276 0.000 0.207 104 N C 0.124 175.161 175.510 -0.789 0.000 1.141 104 N CA -0.257 52.556 53.050 -0.395 0.000 0.830 104 N CB -0.432 37.847 38.487 -0.347 0.000 1.008 104 N HN 0.238 nan 8.380 nan 0.000 0.481 105 L N 0.926 121.833 121.223 -0.527 0.000 2.295 105 L HA 0.500 4.674 4.340 -0.276 0.000 0.285 105 L C -0.211 176.399 176.870 -0.434 0.000 1.035 105 L CA -0.357 54.137 54.840 -0.577 0.000 0.806 105 L CB 1.330 43.127 42.059 -0.437 0.000 1.214 105 L HN 0.224 nan 8.230 nan 0.000 0.426 106 S N 2.698 118.163 115.700 -0.392 0.000 2.704 106 S HA 0.712 5.016 4.470 -0.276 0.000 0.296 106 S C -0.890 173.509 174.600 -0.335 0.000 1.138 106 S CA -0.760 57.330 58.200 -0.184 0.000 0.875 106 S CB 1.451 64.716 63.200 0.108 0.000 1.151 106 S HN 0.390 nan 8.310 nan 0.000 0.500 107 F N -0.095 119.914 119.950 0.099 0.000 2.507 107 F HA 0.659 5.027 4.527 -0.264 0.000 0.327 107 F C -0.121 175.788 175.800 0.183 0.000 1.068 107 F CA -1.145 56.928 58.000 0.122 0.000 0.965 107 F CB 1.359 40.396 39.000 0.063 0.000 1.192 107 F HN 0.430 nan 8.300 nan 0.000 0.476 108 I N 2.289 123.079 120.570 0.367 0.000 2.382 108 I HA 0.187 4.191 4.170 -0.276 0.000 0.285 108 I C -1.221 175.076 176.117 0.301 0.000 1.007 108 I CA -0.647 60.820 61.300 0.279 0.000 1.142 108 I CB 1.241 39.349 38.000 0.180 0.000 1.289 108 I HN 0.609 nan 8.210 nan 0.000 0.453 109 Y N 7.390 127.762 120.300 0.120 0.000 2.383 109 Y HA 0.439 4.820 4.550 -0.283 0.000 0.344 109 Y C -0.393 175.538 175.900 0.051 0.000 0.986 109 Y CA -1.053 57.092 58.100 0.075 0.000 1.175 109 Y CB 0.722 39.212 38.460 0.050 0.000 1.152 109 Y HN 0.391 nan 8.280 nan 0.000 0.511 110 L N 8.015 129.275 121.223 0.062 0.000 2.315 110 L HA 0.311 4.486 4.340 -0.276 0.000 0.283 110 L C -0.276 176.395 176.870 -0.331 0.000 1.089 110 L CA -0.029 54.757 54.840 -0.090 0.000 0.833 110 L CB 0.650 42.703 42.059 -0.009 0.000 1.170 110 L HN 0.597 nan 8.230 nan 0.000 0.442 111 K N 2.630 122.760 120.400 -0.450 0.000 2.316 111 K HA 0.807 4.961 4.320 -0.276 0.000 0.251 111 K C -0.655 175.796 176.600 -0.247 0.000 0.934 111 K CA -0.513 55.374 56.287 -0.665 0.000 0.802 111 K CB 2.413 34.345 32.500 -0.946 0.000 1.171 111 K HN 0.690 nan 8.250 nan 0.000 0.426 112 G N 2.185 110.926 108.800 -0.100 0.000 2.703 112 G HA2 0.256 4.050 3.960 -0.276 0.000 0.294 112 G HA3 0.256 4.050 3.960 -0.276 0.000 0.294 112 G C -1.670 173.350 174.900 0.200 0.000 1.451 112 G CA -0.855 44.270 45.100 0.042 0.000 0.869 112 G HN 0.746 nan 8.290 nan 0.000 0.516 113 D N -0.345 120.136 120.400 0.134 0.000 2.354 113 D HA 0.228 4.702 4.640 -0.276 0.000 0.247 113 D C 1.332 177.643 176.300 0.018 0.000 1.138 113 D CA -0.935 53.139 54.000 0.124 0.000 0.958 113 D CB 0.959 41.793 40.800 0.057 0.000 1.144 113 D HN 0.271 nan 8.370 nan 0.000 0.458 114 F N 0.370 119.966 119.950 -0.590 0.000 2.115 114 F HA -0.316 4.047 4.527 -0.274 0.000 0.300 114 F C 1.455 177.083 175.800 -0.286 0.000 1.092 114 F CA 1.731 59.228 58.000 -0.838 0.000 1.245 114 F CB 0.136 38.537 39.000 -0.998 0.000 0.995 114 F HN 0.206 nan 8.300 nan 0.000 0.481 115 D N 0.090 120.658 120.400 0.280 0.000 2.117 115 D HA -0.156 4.319 4.640 -0.276 0.000 0.198 115 D C 2.471 178.825 176.300 0.090 0.000 0.982 115 D CA 1.352 55.480 54.000 0.213 0.000 0.828 115 D CB -0.552 40.279 40.800 0.051 0.000 0.967 115 D HN 0.237 nan 8.370 nan 0.000 0.464 116 V N 1.128 121.072 119.914 0.049 0.000 2.287 116 V HA -0.244 3.711 4.120 -0.276 0.000 0.248 116 V C 2.488 178.578 176.094 -0.007 0.000 1.053 116 V CA 1.292 63.601 62.300 0.015 0.000 1.027 116 V CB -0.330 31.506 31.823 0.022 0.000 0.646 116 V HN 0.187 nan 8.190 nan 0.000 0.447 117 I N -0.396 120.176 120.570 0.003 0.000 2.252 117 I HA -0.237 3.768 4.170 -0.276 0.000 0.245 117 I C 2.521 178.582 176.117 -0.094 0.000 1.102 117 I CA 1.740 63.030 61.300 -0.016 0.000 1.385 117 I CB -0.376 37.662 38.000 0.062 0.000 1.064 117 I HN 0.409 nan 8.210 nan 0.000 0.414 118 E N 1.216 121.321 120.200 -0.158 0.000 2.021 118 E HA -0.294 3.890 4.350 -0.276 0.000 0.200 118 E C 2.275 178.650 176.600 -0.376 0.000 1.015 118 E CA 2.458 58.660 56.400 -0.330 0.000 0.824 118 E CB -0.032 29.554 29.700 -0.191 0.000 0.762 118 E HN 0.527 nan 8.360 nan 0.000 0.454 119 S N 0.343 115.914 115.700 -0.216 0.000 2.402 119 S HA -0.165 4.140 4.470 -0.276 0.000 0.233 119 S C 1.913 176.424 174.600 -0.149 0.000 1.030 119 S CA 0.895 58.989 58.200 -0.177 0.000 1.003 119 S CB -0.355 62.786 63.200 -0.097 0.000 0.813 119 S HN 0.182 nan 8.310 nan 0.000 0.477 120 R N 1.033 121.464 120.500 -0.115 0.000 2.189 120 R HA 0.283 4.457 4.340 -0.276 0.000 0.218 120 R C 2.151 178.406 176.300 -0.074 0.000 1.074 120 R CA 0.468 56.523 56.100 -0.075 0.000 0.991 120 R CB -1.097 29.176 30.300 -0.046 0.000 0.883 120 R HN 0.492 nan 8.270 nan 0.000 0.457 121 L N 0.736 121.893 121.223 -0.109 0.000 1.976 121 L HA -0.124 4.051 4.340 -0.276 0.000 0.209 121 L C 1.652 178.479 176.870 -0.071 0.000 1.071 121 L CA 1.083 55.882 54.840 -0.068 0.000 0.746 121 L CB -0.605 41.431 42.059 -0.038 0.000 0.890 121 L HN 0.139 nan 8.230 nan 0.000 0.432 128 F N 0.311 120.448 119.950 0.312 0.000 2.845 128 F HA 0.225 4.588 4.527 -0.275 0.000 0.330 128 F C -1.654 174.312 175.800 0.275 0.000 1.130 128 F CA -0.898 57.228 58.000 0.210 0.000 0.914 128 F CB 0.209 39.229 39.000 0.033 0.000 1.331 128 F HN 0.173 nan 8.300 nan 0.000 0.463 129 F N 4.605 124.202 119.950 -0.589 0.000 2.456 129 F HA 0.531 4.892 4.527 -0.277 0.000 0.358 129 F C -0.283 175.414 175.800 -0.171 0.000 1.095 129 F CA -0.171 57.606 58.000 -0.372 0.000 1.216 129 F CB 0.645 39.346 39.000 -0.499 0.000 1.125 129 F HN 0.309 nan 8.300 nan 0.000 0.549 130 K N 5.572 125.359 120.400 -1.021 0.000 2.354 130 K HA 0.185 4.340 4.320 -0.276 0.000 0.257 130 K C 1.095 177.106 176.600 -0.981 0.000 1.062 130 K CA -0.305 55.551 56.287 -0.719 0.000 0.971 130 K CB 1.037 33.359 32.500 -0.296 0.000 1.305 130 K HN 0.763 nan 8.250 nan 0.000 0.449 131 T N 1.365 115.439 114.554 -0.799 0.000 2.565 131 T HA -0.286 3.898 4.350 -0.276 0.000 0.265 131 T C 1.767 176.410 174.700 -0.097 0.000 1.082 131 T CA 1.773 63.700 62.100 -0.289 0.000 1.173 131 T CB -0.134 68.773 68.868 0.065 0.000 0.864 131 T HN 0.529 nan 8.240 nan 0.000 0.425 132 Q N 0.216 119.981 119.800 -0.058 0.000 2.226 132 Q HA 0.006 4.181 4.340 -0.276 0.000 0.204 132 Q C 2.072 178.076 176.000 0.007 0.000 0.975 132 Q CA 1.374 57.187 55.803 0.016 0.000 0.866 132 Q CB -0.393 28.355 28.738 0.016 0.000 0.915 132 Q HN 0.649 nan 8.270 nan 0.000 0.440 133 M N -1.112 118.450 119.600 -0.062 0.000 2.077 133 M HA -0.140 4.174 4.480 -0.276 0.000 0.261 133 M C 1.679 177.982 176.300 0.006 0.000 1.070 133 M CA 1.359 56.638 55.300 -0.035 0.000 1.125 133 M CB -0.239 32.321 32.600 -0.066 0.000 1.339 133 M HN 0.400 nan 8.290 nan 0.000 0.409 134 L N 0.210 121.419 121.223 -0.023 0.000 2.013 134 L HA -0.175 3.999 4.340 -0.276 0.000 0.212 134 L C 2.187 179.155 176.870 0.163 0.000 1.073 134 L CA 1.766 56.618 54.840 0.020 0.000 0.753 134 L CB -0.863 41.128 42.059 -0.113 0.000 0.890 134 L HN 0.262 nan 8.230 nan 0.000 0.432 135 V N -0.757 119.301 119.914 0.240 0.000 2.252 135 V HA -0.379 3.575 4.120 -0.276 0.000 0.249 135 V C 2.435 178.692 176.094 0.273 0.000 1.056 135 V CA 2.425 64.957 62.300 0.387 0.000 1.022 135 V CB -1.382 30.628 31.823 0.311 0.000 0.641 135 V HN 0.572 nan 8.190 nan 0.000 0.445 136 T N -0.949 113.701 114.554 0.161 0.000 2.849 136 T HA -0.213 3.972 4.350 -0.276 0.000 0.270 136 T C 1.945 176.710 174.700 0.109 0.000 1.066 136 T CA 1.171 63.340 62.100 0.116 0.000 1.130 136 T CB -0.243 68.664 68.868 0.065 0.000 0.864 136 T HN 0.416 nan 8.240 nan 0.000 0.481 137 Q N 0.095 119.959 119.800 0.107 0.000 2.049 137 Q HA 0.057 4.231 4.340 -0.276 0.000 0.198 137 Q C 2.067 178.056 176.000 -0.018 0.000 0.971 137 Q CA 1.226 57.040 55.803 0.019 0.000 0.833 137 Q CB -0.541 28.169 28.738 -0.047 0.000 0.896 137 Q HN 0.544 nan 8.270 nan 0.000 0.434 138 F N 1.636 121.634 119.950 0.081 0.000 2.216 138 F HA -0.138 4.224 4.527 -0.274 0.000 0.300 138 F C 2.170 178.025 175.800 0.091 0.000 1.085 138 F CA 1.111 59.177 58.000 0.110 0.000 1.326 138 F CB -0.039 39.074 39.000 0.189 0.000 1.027 138 F HN 0.182 nan 8.300 nan 0.000 0.497 139 E N -0.986 119.351 120.200 0.229 0.000 2.152 139 E HA -0.118 4.066 4.350 -0.276 0.000 0.192 139 E C 2.000 178.648 176.600 0.079 0.000 0.983 139 E CA 1.520 58.007 56.400 0.145 0.000 0.818 139 E CB -0.299 29.475 29.700 0.123 0.000 0.758 139 E HN 0.299 nan 8.360 nan 0.000 0.467 140 T N 1.385 115.974 114.554 0.057 0.000 2.942 140 T HA -0.025 4.160 4.350 -0.276 0.000 0.265 140 T C 0.640 175.326 174.700 -0.022 0.000 1.062 140 T CA -0.018 62.096 62.100 0.023 0.000 1.139 140 T CB -0.092 68.801 68.868 0.041 0.000 0.883 140 T HN -0.010 nan 8.240 nan 0.000 0.468 141 L N 2.769 123.968 121.223 -0.041 0.000 2.513 141 L HA 0.139 4.313 4.340 -0.276 0.000 0.272 141 L C -0.098 176.727 176.870 -0.075 0.000 1.187 141 L CA 0.391 55.176 54.840 -0.092 0.000 0.895 141 L CB 0.074 42.037 42.059 -0.160 0.000 1.147 141 L HN 0.080 nan 8.230 nan 0.000 0.483 142 Q N 4.781 124.504 119.800 -0.128 0.000 2.506 142 Q HA 0.259 4.433 4.340 -0.276 0.000 0.242 142 Q C -0.724 175.173 176.000 -0.172 0.000 1.060 142 Q CA -0.326 55.403 55.803 -0.123 0.000 0.826 142 Q CB 0.792 29.441 28.738 -0.149 0.000 1.169 142 Q HN 0.629 nan 8.270 nan 0.000 0.521 143 E N 3.183 123.305 120.200 -0.130 0.000 2.502 143 E HA -0.012 4.173 4.350 -0.276 0.000 0.261 143 E C -2.176 174.313 176.600 -0.184 0.000 0.974 143 E CA -1.265 55.025 56.400 -0.183 0.000 0.936 143 E CB 0.082 29.768 29.700 -0.023 0.000 0.926 143 E HN 0.293 nan 8.360 nan 0.000 0.459 144 P HA -0.045 nan 4.420 nan 0.000 0.261 144 P C -0.014 177.231 177.300 -0.091 0.000 1.183 144 P CA 0.306 63.285 63.100 -0.201 0.000 0.761 144 P CB 0.569 32.132 31.700 -0.228 0.000 0.785 145 G N 2.067 110.826 108.800 -0.069 0.000 2.563 145 G HA2 0.368 4.162 3.960 -0.276 0.000 0.283 145 G HA3 0.368 4.162 3.960 -0.276 0.000 0.283 145 G C 1.104 175.997 174.900 -0.011 0.000 1.309 145 G CA -0.035 45.048 45.100 -0.027 0.000 1.022 145 G HN 0.444 nan 8.290 nan 0.000 0.501 146 A N -0.132 122.690 122.820 0.004 0.000 1.972 146 A HA -0.068 4.087 4.320 -0.276 0.000 0.219 146 A C 1.961 179.552 177.584 0.012 0.000 1.169 146 A CA 2.138 54.183 52.037 0.014 0.000 0.635 146 A CB -0.504 18.506 19.000 0.016 0.000 0.810 146 A HN 0.684 nan 8.150 nan 0.000 0.446 147 D N 0.499 120.901 120.400 0.004 0.000 2.309 147 D HA -0.141 4.334 4.640 -0.276 0.000 0.212 147 D C 0.204 176.507 176.300 0.006 0.000 0.968 147 D CA 0.654 54.656 54.000 0.005 0.000 0.882 147 D CB -0.461 40.338 40.800 -0.002 0.000 0.918 147 D HN 0.586 nan 8.370 nan 0.000 0.503 148 E N 0.544 120.741 120.200 -0.004 0.000 1.986 148 E HA 0.141 4.326 4.350 -0.276 0.000 0.264 148 E C 0.609 177.230 176.600 0.035 0.000 1.023 148 E CA -0.177 56.222 56.400 -0.002 0.000 0.834 148 E CB 0.844 30.506 29.700 -0.063 0.000 1.111 148 E HN 0.257 nan 8.360 nan 0.000 0.417 149 T N -1.449 113.139 114.554 0.057 0.000 3.065 149 T HA -0.075 4.109 4.350 -0.276 0.000 0.252 149 T C 0.870 175.633 174.700 0.104 0.000 1.099 149 T CA 0.033 62.176 62.100 0.071 0.000 1.063 149 T CB -0.036 68.867 68.868 0.059 0.000 0.948 149 T HN 0.233 nan 8.240 nan 0.000 0.506 150 D N 1.302 121.786 120.400 0.142 0.000 2.352 150 D HA 0.168 4.642 4.640 -0.276 0.000 0.236 150 D C -0.100 176.366 176.300 0.277 0.000 1.148 150 D CA -0.366 53.749 54.000 0.191 0.000 0.844 150 D CB -0.327 40.591 40.800 0.198 0.000 0.933 150 D HN 0.299 nan 8.370 nan 0.000 0.507 151 V N 1.345 121.391 119.914 0.220 0.000 2.357 151 V HA 0.288 4.243 4.120 -0.276 0.000 0.284 151 V C 0.066 176.276 176.094 0.195 0.000 1.018 151 V CA -0.824 61.619 62.300 0.238 0.000 0.841 151 V CB 1.675 33.575 31.823 0.128 0.000 0.991 151 V HN 0.167 nan 8.190 nan 0.000 0.437 152 L N 5.169 126.525 121.223 0.222 0.000 2.334 152 L HA 0.692 4.867 4.340 -0.276 0.000 0.275 152 L C -0.507 176.473 176.870 0.184 0.000 1.036 152 L CA -0.828 54.116 54.840 0.173 0.000 0.807 152 L CB 1.975 44.131 42.059 0.161 0.000 1.231 152 L HN 0.311 nan 8.230 nan 0.000 0.438 153 V N 2.859 122.851 119.914 0.132 0.000 2.555 153 V HA 0.550 4.505 4.120 -0.276 0.000 0.302 153 V C -0.061 176.048 176.094 0.025 0.000 1.038 153 V CA -0.578 61.784 62.300 0.103 0.000 0.887 153 V CB 2.438 34.316 31.823 0.093 0.000 0.991 153 V HN 0.454 nan 8.190 nan 0.000 0.434 154 V N 2.628 122.526 119.914 -0.028 0.000 2.914 154 V HA 0.493 4.447 4.120 -0.276 0.000 0.314 154 V C -1.031 175.008 176.094 -0.092 0.000 1.084 154 V CA -0.672 61.601 62.300 -0.045 0.000 0.963 154 V CB 2.450 34.256 31.823 -0.029 0.000 1.025 154 V HN 1.008 nan 8.190 nan 0.000 0.432 155 D N 2.202 122.562 120.400 -0.068 0.000 2.392 155 D HA 0.365 4.840 4.640 -0.276 0.000 0.228 155 D C 0.980 177.245 176.300 -0.058 0.000 1.074 155 D CA -0.441 53.516 54.000 -0.071 0.000 0.838 155 D CB 0.992 41.763 40.800 -0.048 0.000 1.067 155 D HN 0.473 nan 8.370 nan 0.000 0.511 156 I N 0.219 120.750 120.570 -0.064 0.000 3.111 156 I HA 0.080 4.084 4.170 -0.276 0.000 0.272 156 I C 0.890 176.987 176.117 -0.033 0.000 1.268 156 I CA 0.130 61.404 61.300 -0.045 0.000 1.467 156 I CB -0.171 37.804 38.000 -0.041 0.000 1.087 156 I HN 0.235 nan 8.210 nan 0.000 0.467 157 D N 3.288 123.670 120.400 -0.031 0.000 2.911 157 D HA 0.050 4.525 4.640 -0.276 0.000 0.233 157 D C -0.026 176.260 176.300 -0.024 0.000 1.134 157 D CA 0.326 54.312 54.000 -0.024 0.000 1.011 157 D CB -0.227 40.562 40.800 -0.019 0.000 1.174 157 D HN 0.644 nan 8.370 nan 0.000 0.440 158 Q N -1.198 118.587 119.800 -0.025 0.000 2.590 158 Q HA 0.541 4.716 4.340 -0.276 0.000 0.295 158 Q C -2.790 173.195 176.000 -0.024 0.000 0.973 158 Q CA -1.888 53.901 55.803 -0.024 0.000 0.768 158 Q CB 0.774 29.497 28.738 -0.024 0.000 1.479 158 Q HN -0.161 nan 8.270 nan 0.000 0.419 159 P HA -0.045 nan 4.420 nan 0.000 0.281 159 P C 0.318 177.604 177.300 -0.024 0.000 1.274 159 P CA -0.458 62.629 63.100 -0.021 0.000 0.794 159 P CB 0.397 32.086 31.700 -0.019 0.000 1.201 160 L N 0.599 121.808 121.223 -0.024 0.000 2.044 160 L HA -0.125 4.049 4.340 -0.276 0.000 0.205 160 L C 2.013 178.864 176.870 -0.031 0.000 1.075 160 L CA 1.731 56.554 54.840 -0.028 0.000 0.747 160 L CB -1.749 40.295 42.059 -0.025 0.000 0.903 160 L HN 0.390 nan 8.230 nan 0.000 0.435 161 E N -0.862 119.321 120.200 -0.027 0.000 2.070 161 E HA -0.220 3.964 4.350 -0.276 0.000 0.197 161 E C 2.049 178.631 176.600 -0.031 0.000 1.004 161 E CA 1.343 57.727 56.400 -0.027 0.000 0.805 161 E CB -0.907 28.780 29.700 -0.022 0.000 0.744 161 E HN 0.577 nan 8.360 nan 0.000 0.451 162 G N 1.477 110.260 108.800 -0.029 0.000 2.394 162 G HA2 -0.164 3.631 3.960 -0.276 0.000 0.215 162 G HA3 -0.164 3.631 3.960 -0.276 0.000 0.215 162 G C 1.822 176.701 174.900 -0.035 0.000 1.165 162 G CA 0.740 45.822 45.100 -0.030 0.000 0.784 162 G HN 0.183 nan 8.290 nan 0.000 0.535 163 V N 0.607 120.499 119.914 -0.036 0.000 2.469 163 V HA -0.164 3.791 4.120 -0.276 0.000 0.251 163 V C 2.949 179.014 176.094 -0.048 0.000 1.064 163 V CA 1.342 63.618 62.300 -0.040 0.000 1.066 163 V CB -0.299 31.501 31.823 -0.038 0.000 0.667 163 V HN 0.232 nan 8.190 nan 0.000 0.461 164 V N 0.095 119.979 119.914 -0.049 0.000 2.323 164 V HA -0.182 3.773 4.120 -0.276 0.000 0.244 164 V C 2.688 178.745 176.094 -0.062 0.000 1.041 164 V CA 1.872 64.136 62.300 -0.060 0.000 1.025 164 V CB -0.879 30.910 31.823 -0.057 0.000 0.656 164 V HN 0.552 nan 8.190 nan 0.000 0.451 165 A N -0.464 122.325 122.820 -0.051 0.000 1.978 165 A HA -0.191 3.964 4.320 -0.276 0.000 0.220 165 A C 2.378 179.931 177.584 -0.052 0.000 1.170 165 A CA 2.275 54.283 52.037 -0.049 0.000 0.636 165 A CB -0.501 18.476 19.000 -0.038 0.000 0.810 165 A HN 0.536 nan 8.150 nan 0.000 0.448 166 S N -0.942 114.728 115.700 -0.049 0.000 2.496 166 S HA -0.034 4.270 4.470 -0.276 0.000 0.224 166 S C 1.797 176.362 174.600 -0.059 0.000 0.996 166 S CA 1.153 59.325 58.200 -0.047 0.000 0.927 166 S CB -0.135 63.042 63.200 -0.038 0.000 0.774 166 S HN 0.669 nan 8.310 nan 0.000 0.524 167 T N 2.768 117.279 114.554 -0.072 0.000 2.896 167 T HA 0.165 4.349 4.350 -0.276 0.000 0.263 167 T C 1.728 176.347 174.700 -0.136 0.000 1.050 167 T CA 0.612 62.656 62.100 -0.094 0.000 1.140 167 T CB -0.206 68.606 68.868 -0.093 0.000 0.877 167 T HN 0.289 nan 8.240 nan 0.000 0.457 168 I N 1.162 121.661 120.570 -0.119 0.000 2.142 168 I HA -0.196 3.809 4.170 -0.276 0.000 0.240 168 I C 2.741 178.788 176.117 -0.115 0.000 1.078 168 I CA 1.679 62.903 61.300 -0.127 0.000 1.343 168 I CB -0.508 37.434 38.000 -0.097 0.000 1.046 168 I HN 0.311 nan 8.210 nan 0.000 0.405 169 E N 1.117 121.268 120.200 -0.082 0.000 2.058 169 E HA -0.210 3.975 4.350 -0.276 0.000 0.194 169 E C 2.221 178.780 176.600 -0.068 0.000 0.997 169 E CA 1.719 58.081 56.400 -0.063 0.000 0.801 169 E CB -0.144 29.530 29.700 -0.045 0.000 0.746 169 E HN 0.182 nan 8.360 nan 0.000 0.450 170 V N 0.699 120.569 119.914 -0.073 0.000 2.282 170 V HA -0.288 3.667 4.120 -0.276 0.000 0.249 170 V C 2.345 178.369 176.094 -0.116 0.000 1.057 170 V CA 2.072 64.332 62.300 -0.066 0.000 1.032 170 V CB -0.376 31.419 31.823 -0.047 0.000 0.645 170 V HN 0.394 nan 8.190 nan 0.000 0.447 171 I N -0.892 119.542 120.570 -0.226 0.000 2.394 171 I HA -0.165 3.840 4.170 -0.276 0.000 0.251 171 I C 2.475 178.484 176.117 -0.179 0.000 1.136 171 I CA 1.051 62.126 61.300 -0.375 0.000 1.425 171 I CB -0.291 37.373 38.000 -0.560 0.000 1.079 171 I HN 0.238 nan 8.210 nan 0.000 0.425 172 K N 1.354 121.683 120.400 -0.118 0.000 2.044 172 K HA -0.137 4.018 4.320 -0.276 0.000 0.204 172 K C 1.936 178.514 176.600 -0.037 0.000 1.049 172 K CA 1.206 57.455 56.287 -0.064 0.000 0.945 172 K CB -0.519 31.948 32.500 -0.054 0.000 0.724 172 K HN 0.391 nan 8.250 nan 0.000 0.440 173 K N 0.448 120.827 120.400 -0.035 0.000 2.144 173 K HA -0.122 4.032 4.320 -0.276 0.000 0.209 173 K C 1.149 177.747 176.600 -0.004 0.000 1.047 173 K CA 1.635 57.913 56.287 -0.015 0.000 0.927 173 K CB -0.411 32.083 32.500 -0.010 0.000 0.716 173 K HN 0.066 nan 8.250 nan 0.000 0.454 174 G N 0.000 108.799 108.800 -0.002 0.000 5.446 174 G HA2 0.000 3.794 3.960 -0.276 0.000 0.244 174 G HA3 0.000 3.794 3.960 -0.276 0.000 0.244 174 G CA 0.000 45.105 45.100 0.009 0.000 0.502 174 G HN 0.000 nan 8.290 nan 0.000 0.925