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 1m6k_1_A DATA FIRST_RESID 18 DATA SEQUENCE STDISTVASP LFEXXGTEGC FLLYDAXXST NAEIAQFNKA KCATQMAPDS DATA SEQUENCE TFXIALSLMA FDAEIIXDQK TIFKWDKTPK GMEIWNSNHT PKTWMQFSVV DATA SEQUENCE WVSQEITQKI GLNKIKNYLK DFDYGNQDFS GDXERNNGLT EAWLESSLKI DATA SEQUENCE SPEEQIQFLR KIINHNLPVK NSAIENTIEN MYLQDLDNST KLYGKTGAGF DATA SEQUENCE XTANRTLQNG WFEGFIISKS GHKYVFVSAL TGNLGSNLTS SIKAKKNAIT DATA SEQUENCE ILNTLNL 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.598 174.600 -0.003 0.000 1.055 18 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 18 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 19 T N 1.883 116.443 114.554 0.011 0.000 4.054 19 T HA 0.534 4.884 4.350 0.000 0.000 0.353 19 T C -1.750 172.988 174.700 0.063 0.000 0.979 19 T CA -0.202 61.918 62.100 0.033 0.000 1.047 19 T CB 0.652 69.540 68.868 0.034 0.000 1.121 19 T HN 0.613 nan 8.240 nan 0.000 0.469 20 D N 3.470 123.909 120.400 0.065 0.000 2.343 20 D HA 0.252 4.892 4.640 0.000 0.000 0.255 20 D C 1.075 177.439 176.300 0.106 0.000 1.187 20 D CA -0.287 53.773 54.000 0.099 0.000 0.875 20 D CB 0.724 41.574 40.800 0.083 0.000 1.136 20 D HN 0.660 nan 8.370 nan 0.000 0.469 21 I N 0.996 121.654 120.570 0.148 0.000 3.805 21 I HA 0.141 4.311 4.170 0.000 0.000 0.337 21 I C 1.063 177.221 176.117 0.070 0.000 1.539 21 I CA -0.632 60.719 61.300 0.085 0.000 1.176 21 I CB 0.325 38.355 38.000 0.050 0.000 1.248 21 I HN -0.003 nan 8.210 nan 0.000 0.437 22 S N 1.471 117.277 115.700 0.176 0.000 2.387 22 S HA -0.180 4.290 4.470 0.000 0.000 0.230 22 S C 1.913 176.531 174.600 0.031 0.000 1.035 22 S CA 2.360 60.684 58.200 0.207 0.000 1.014 22 S CB -0.398 62.976 63.200 0.289 0.000 0.836 22 S HN 0.668 nan 8.310 nan 0.000 0.466 23 T N 1.658 116.225 114.554 0.022 0.000 2.699 23 T HA -0.093 4.257 4.350 0.000 0.000 0.268 23 T C 1.802 176.466 174.700 -0.059 0.000 1.036 23 T CA 1.516 63.610 62.100 -0.011 0.000 1.147 23 T CB -0.281 68.582 68.868 -0.008 0.000 0.862 23 T HN 0.249 nan 8.240 nan 0.000 0.446 24 V N 0.604 120.462 119.914 -0.094 0.000 2.685 24 V HA 0.177 4.297 4.120 0.000 0.000 0.244 24 V C 2.690 178.654 176.094 -0.217 0.000 1.054 24 V CA 1.075 63.291 62.300 -0.140 0.000 1.076 24 V CB -0.724 31.013 31.823 -0.142 0.000 0.725 24 V HN 0.466 nan 8.190 nan 0.000 0.467 25 A N -0.213 122.422 122.820 -0.310 0.000 1.929 25 A HA -0.117 4.203 4.320 0.000 0.000 0.216 25 A C 2.437 179.699 177.584 -0.536 0.000 1.176 25 A CA 1.755 53.492 52.037 -0.499 0.000 0.628 25 A CB -0.563 17.921 19.000 -0.860 0.000 0.816 25 A HN 0.452 nan 8.150 nan 0.000 0.444 26 S N 0.596 116.029 115.700 -0.444 0.000 2.369 26 S HA -0.145 4.326 4.470 0.000 0.000 0.225 26 S C -0.059 174.522 174.600 -0.031 0.000 1.043 26 S CA 1.954 60.086 58.200 -0.114 0.000 1.074 26 S CB -1.243 61.988 63.200 0.052 0.000 0.962 26 S HN 0.644 nan 8.310 nan 0.000 0.433 27 P HA -0.041 nan 4.420 nan 0.000 0.218 27 P C 1.329 178.566 177.300 -0.104 0.000 1.149 27 P CA 0.985 64.048 63.100 -0.061 0.000 0.817 27 P CB -0.215 31.442 31.700 -0.072 0.000 0.785 28 L N -2.335 118.773 121.223 -0.193 0.000 2.141 28 L HA -0.057 4.283 4.340 0.000 0.000 0.209 28 L C 2.054 178.670 176.870 -0.423 0.000 1.094 28 L CA 1.304 55.936 54.840 -0.346 0.000 0.763 28 L CB -0.727 41.029 42.059 -0.504 0.000 0.908 28 L HN -0.131 nan 8.230 nan 0.000 0.437 29 F N -0.672 119.219 119.950 -0.099 0.000 2.695 29 F HA 0.165 4.692 4.527 0.000 0.000 0.303 29 F C 1.511 177.336 175.800 0.043 0.000 1.091 29 F CA -0.523 57.479 58.000 0.004 0.000 1.300 29 F CB -0.037 39.027 39.000 0.107 0.000 1.071 29 F HN 0.021 nan 8.300 nan 0.000 0.578 34 T N -2.338 112.285 114.554 0.114 0.000 2.787 34 T HA 0.662 5.012 4.350 0.000 0.000 0.297 34 T C -1.749 173.022 174.700 0.119 0.000 1.221 34 T CA -0.656 61.514 62.100 0.115 0.000 1.006 34 T CB 2.824 71.786 68.868 0.156 0.000 1.328 34 T HN -0.165 nan 8.240 nan 0.000 0.509 35 E N 0.802 121.042 120.200 0.066 0.000 2.035 35 E HA 0.478 4.828 4.350 0.000 0.000 0.271 35 E C 0.194 176.780 176.600 -0.024 0.000 0.953 35 E CA -0.274 56.131 56.400 0.008 0.000 0.777 35 E CB 0.980 30.660 29.700 -0.032 0.000 1.104 35 E HN 0.850 nan 8.360 nan 0.000 0.408 36 G N 0.864 109.639 108.800 -0.042 0.000 2.552 36 G HA2 0.563 4.523 3.960 0.000 0.000 0.324 36 G HA3 0.563 4.523 3.960 0.000 0.000 0.324 36 G C -0.762 173.859 174.900 -0.465 0.000 1.217 36 G CA -0.458 44.443 45.100 -0.332 0.000 0.989 36 G HN 0.568 nan 8.290 nan 0.000 0.490 37 C N -0.519 118.439 119.300 -0.570 0.000 3.171 37 C HA 0.838 5.298 4.460 0.000 0.000 0.336 37 C C -1.900 173.099 174.990 0.016 0.000 1.198 37 C CA -1.253 57.629 59.018 -0.227 0.000 1.319 37 C CB 0.560 28.192 27.740 -0.180 0.000 1.682 37 C HN 0.845 nan 8.230 nan 0.000 0.497 38 F N 3.916 123.909 119.950 0.071 0.000 2.581 38 F HA 0.851 5.378 4.527 0.000 0.000 0.311 38 F C -1.591 174.332 175.800 0.205 0.000 1.113 38 F CA -0.797 57.320 58.000 0.195 0.000 0.935 38 F CB 1.514 40.677 39.000 0.271 0.000 1.232 38 F HN 0.755 nan 8.300 nan 0.000 0.445 39 L N 6.534 127.440 121.223 -0.530 0.000 2.431 39 L HA 0.637 4.977 4.340 0.000 0.000 0.266 39 L C -1.812 174.869 176.870 -0.316 0.000 0.978 39 L CA -1.061 53.660 54.840 -0.198 0.000 0.822 39 L CB 2.269 44.369 42.059 0.068 0.000 1.310 39 L HN 0.587 nan 8.230 nan 0.000 0.409 40 L N 3.120 124.352 121.223 0.015 0.000 2.441 40 L HA 0.570 4.910 4.340 0.000 0.000 0.270 40 L C -1.696 175.330 176.870 0.260 0.000 0.973 40 L CA 0.044 54.977 54.840 0.155 0.000 0.842 40 L CB 1.460 43.635 42.059 0.193 0.000 1.239 40 L HN 0.352 nan 8.230 nan 0.000 0.406 41 Y N 1.777 122.171 120.300 0.156 0.000 2.524 41 Y HA 0.410 4.960 4.550 0.000 0.000 0.344 41 Y C -0.339 175.717 175.900 0.260 0.000 1.012 41 Y CA -0.896 57.307 58.100 0.171 0.000 1.068 41 Y CB 1.946 40.459 38.460 0.089 0.000 1.249 41 Y HN 0.621 nan 8.280 nan 0.000 0.468 42 D N 1.638 122.243 120.400 0.342 0.000 2.351 42 D HA 0.417 5.057 4.640 0.000 0.000 0.251 42 D C -0.091 176.272 176.300 0.105 0.000 1.137 42 D CA -0.017 54.087 54.000 0.173 0.000 0.879 42 D CB 0.912 41.786 40.800 0.122 0.000 1.181 42 D HN 0.673 nan 8.370 nan 0.000 0.448 47 T N -0.030 114.524 114.554 0.001 0.000 3.057 47 T HA 0.253 4.603 4.350 0.000 0.000 0.254 47 T C 0.674 175.420 174.700 0.077 0.000 1.094 47 T CA 1.237 63.359 62.100 0.036 0.000 1.088 47 T CB -0.234 68.661 68.868 0.045 0.000 0.934 47 T HN 0.299 nan 8.240 nan 0.000 0.497 48 N N 0.702 119.474 118.700 0.121 0.000 2.829 48 N HA -0.152 4.588 4.740 0.000 0.000 0.250 48 N C -0.119 175.553 175.510 0.270 0.000 1.090 48 N CA 0.704 53.889 53.050 0.226 0.000 0.781 48 N CB -1.631 36.948 38.487 0.154 0.000 1.124 48 N HN 0.928 nan 8.380 nan 0.000 0.559 49 A N 0.446 123.355 122.820 0.149 0.000 2.401 49 A HA 0.352 4.672 4.320 0.000 0.000 0.259 49 A C 0.366 177.872 177.584 -0.130 0.000 1.103 49 A CA -0.124 51.938 52.037 0.041 0.000 0.789 49 A CB 0.328 19.355 19.000 0.046 0.000 1.035 49 A HN 0.438 nan 8.150 nan 0.000 0.491 50 E N 2.344 122.326 120.200 -0.364 0.000 2.257 50 E HA 0.208 4.558 4.350 0.000 0.000 0.278 50 E C 0.186 176.616 176.600 -0.285 0.000 1.049 50 E CA -0.549 55.403 56.400 -0.746 0.000 0.876 50 E CB 0.279 29.570 29.700 -0.682 0.000 1.035 50 E HN 0.575 nan 8.360 nan 0.000 0.419 51 I N 2.853 123.316 120.570 -0.178 0.000 2.628 51 I HA 0.187 4.357 4.170 0.000 0.000 0.255 51 I C 0.813 176.940 176.117 0.016 0.000 1.119 51 I CA 0.603 61.901 61.300 -0.004 0.000 1.448 51 I CB -0.732 37.334 38.000 0.111 0.000 1.133 51 I HN 0.451 nan 8.210 nan 0.000 0.438 52 A N 1.024 123.867 122.820 0.038 0.000 2.574 52 A HA 0.711 5.031 4.320 0.000 0.000 0.297 52 A C -1.271 176.416 177.584 0.173 0.000 1.062 52 A CA -0.376 51.740 52.037 0.132 0.000 0.686 52 A CB 1.822 20.962 19.000 0.233 0.000 1.285 52 A HN 0.238 nan 8.150 nan 0.000 0.403 53 Q N -0.089 119.836 119.800 0.209 0.000 2.435 53 Q HA 0.778 5.118 4.340 0.000 0.000 0.282 53 Q C -1.549 174.638 176.000 0.312 0.000 1.020 53 Q CA -0.507 55.436 55.803 0.233 0.000 0.820 53 Q CB 1.338 30.143 28.738 0.112 0.000 1.436 53 Q HN 1.286 nan 8.270 nan 0.000 0.395 54 F N 2.437 122.463 119.950 0.127 0.000 2.573 54 F HA 0.551 5.078 4.527 0.000 0.000 0.316 54 F C -0.591 175.199 175.800 -0.017 0.000 1.148 54 F CA -0.515 57.521 58.000 0.060 0.000 0.940 54 F CB 1.712 40.760 39.000 0.080 0.000 1.214 54 F HN 0.828 nan 8.300 nan 0.000 0.448 55 N N 4.268 122.502 118.700 -0.777 0.000 2.641 55 N HA -0.206 4.534 4.740 0.000 0.000 0.267 55 N C 0.503 175.819 175.510 -0.322 0.000 1.087 55 N CA 0.761 53.400 53.050 -0.685 0.000 0.731 55 N CB -0.069 37.787 38.487 -1.052 0.000 0.886 55 N HN 0.763 nan 8.380 nan 0.000 0.547 56 K N 0.244 120.536 120.400 -0.181 0.000 2.160 56 K HA -0.106 4.214 4.320 0.000 0.000 0.206 56 K C 1.875 178.420 176.600 -0.093 0.000 1.047 56 K CA 1.398 57.631 56.287 -0.090 0.000 0.930 56 K CB -0.383 32.091 32.500 -0.043 0.000 0.720 56 K HN 0.606 nan 8.250 nan 0.000 0.450 57 A N 1.818 124.567 122.820 -0.118 0.000 1.908 57 A HA -0.229 4.092 4.320 0.000 0.000 0.218 57 A C 2.209 179.733 177.584 -0.101 0.000 1.181 57 A CA 2.111 54.091 52.037 -0.096 0.000 0.627 57 A CB -0.335 18.605 19.000 -0.100 0.000 0.818 57 A HN 0.206 nan 8.150 nan 0.000 0.445 58 K N -0.170 120.144 120.400 -0.144 0.000 2.103 58 K HA -0.064 4.256 4.320 0.000 0.000 0.204 58 K C 1.678 178.205 176.600 -0.122 0.000 1.052 58 K CA 1.782 57.983 56.287 -0.143 0.000 0.945 58 K CB -1.084 31.300 32.500 -0.194 0.000 0.722 58 K HN 0.482 nan 8.250 nan 0.000 0.443 59 C N 0.217 119.452 119.300 -0.108 0.000 2.419 59 C HA 0.045 4.506 4.460 0.000 0.000 0.281 59 C C 2.484 177.454 174.990 -0.034 0.000 1.336 59 C CA 0.830 59.811 59.018 -0.063 0.000 1.770 59 C CB -1.230 26.493 27.740 -0.028 0.000 1.929 59 C HN 0.572 nan 8.230 nan 0.000 0.509 60 A N -0.600 122.197 122.820 -0.037 0.000 2.251 60 A HA 0.135 4.455 4.320 0.000 0.000 0.209 60 A C 0.954 178.528 177.584 -0.018 0.000 1.187 60 A CA 0.501 52.526 52.037 -0.020 0.000 0.823 60 A CB -0.285 18.704 19.000 -0.018 0.000 0.846 60 A HN 0.504 nan 8.150 nan 0.000 0.486 61 T N 1.946 116.481 114.554 -0.032 0.000 2.780 61 T HA 0.317 4.667 4.350 0.000 0.000 0.294 61 T C -0.054 174.645 174.700 -0.001 0.000 0.949 61 T CA -0.120 61.965 62.100 -0.025 0.000 1.074 61 T CB 0.818 69.657 68.868 -0.048 0.000 0.910 61 T HN 0.472 nan 8.240 nan 0.000 0.501 62 Q N 3.229 123.043 119.800 0.023 0.000 2.293 62 Q HA 0.631 4.971 4.340 0.000 0.000 0.251 62 Q C 0.100 176.148 176.000 0.080 0.000 0.930 62 Q CA -0.248 55.595 55.803 0.066 0.000 0.893 62 Q CB 1.116 29.884 28.738 0.050 0.000 1.215 62 Q HN 0.701 nan 8.270 nan 0.000 0.425 63 M N -1.156 118.544 119.600 0.167 0.000 2.721 63 M HA 0.719 5.200 4.480 0.000 0.000 0.271 63 M C -1.413 175.069 176.300 0.302 0.000 1.259 63 M CA -1.209 54.197 55.300 0.177 0.000 0.835 63 M CB 1.406 34.063 32.600 0.096 0.000 1.689 63 M HN 0.483 nan 8.290 nan 0.000 0.470 64 A N 1.818 124.792 122.820 0.256 0.000 2.540 64 A HA 0.428 4.748 4.320 0.000 0.000 0.239 64 A C -1.856 175.976 177.584 0.415 0.000 1.061 64 A CA -0.988 51.201 52.037 0.254 0.000 0.758 64 A CB -0.646 18.455 19.000 0.168 0.000 0.991 64 A HN 0.728 nan 8.150 nan 0.000 0.502 65 P HA -0.040 nan 4.420 nan 0.000 0.227 65 P C 0.064 177.376 177.300 0.021 0.000 1.161 65 P CA 0.690 63.756 63.100 -0.056 0.000 0.788 65 P CB -0.136 31.603 31.700 0.065 0.000 0.822 66 D N -0.416 120.126 120.400 0.236 0.000 3.321 66 D HA -0.192 4.448 4.640 0.000 0.000 0.178 66 D C 1.298 177.813 176.300 0.358 0.000 1.208 66 D CA 1.654 55.826 54.000 0.285 0.000 1.074 66 D CB -1.645 39.320 40.800 0.276 0.000 0.560 66 D HN 0.005 nan 8.370 nan 0.000 0.618 67 S N -0.505 115.359 115.700 0.273 0.000 2.547 67 S HA -0.097 4.373 4.470 0.000 0.000 0.235 67 S C 1.756 176.389 174.600 0.056 0.000 0.980 67 S CA 1.707 60.033 58.200 0.211 0.000 0.941 67 S CB -0.473 62.830 63.200 0.170 0.000 0.763 67 S HN 0.596 nan 8.310 nan 0.000 0.532 68 T N -0.562 113.980 114.554 -0.020 0.000 3.051 68 T HA 0.041 4.392 4.350 0.000 0.000 0.269 68 T C 0.611 175.277 174.700 -0.057 0.000 1.127 68 T CA 0.093 62.109 62.100 -0.141 0.000 1.107 68 T CB -0.513 68.121 68.868 -0.389 0.000 0.898 68 T HN 0.225 nan 8.240 nan 0.000 0.517 72 A N 1.479 124.126 122.820 -0.288 0.000 1.898 72 A HA -0.050 4.270 4.320 0.000 0.000 0.216 72 A C 2.082 179.418 177.584 -0.412 0.000 1.181 72 A CA 1.508 53.363 52.037 -0.304 0.000 0.620 72 A CB -0.637 17.934 19.000 -0.715 0.000 0.819 72 A HN 0.379 nan 8.150 nan 0.000 0.442 73 L N -0.642 120.166 121.223 -0.692 0.000 2.131 73 L HA -0.153 4.187 4.340 0.000 0.000 0.210 73 L C 2.906 179.744 176.870 -0.053 0.000 1.092 73 L CA 1.426 56.019 54.840 -0.412 0.000 0.759 73 L CB -0.379 41.476 42.059 -0.340 0.000 0.903 73 L HN 0.514 nan 8.230 nan 0.000 0.435 74 S N 0.112 115.815 115.700 0.005 0.000 2.368 74 S HA -0.130 4.340 4.470 0.000 0.000 0.225 74 S C 1.998 176.711 174.600 0.189 0.000 1.030 74 S CA 1.044 59.380 58.200 0.227 0.000 0.999 74 S CB -0.134 63.125 63.200 0.097 0.000 0.844 74 S HN 0.297 nan 8.310 nan 0.000 0.459 75 L N 0.701 121.935 121.223 0.017 0.000 2.046 75 L HA -0.137 4.203 4.340 0.000 0.000 0.208 75 L C 2.759 179.600 176.870 -0.048 0.000 1.077 75 L CA 1.544 56.383 54.840 -0.001 0.000 0.747 75 L CB -0.531 41.456 42.059 -0.120 0.000 0.896 75 L HN 0.400 nan 8.230 nan 0.000 0.432 76 M N -0.636 118.825 119.600 -0.231 0.000 2.086 76 M HA -0.194 4.286 4.480 0.000 0.000 0.261 76 M C 2.570 178.711 176.300 -0.266 0.000 1.067 76 M CA 1.942 56.870 55.300 -0.620 0.000 1.116 76 M CB -0.583 31.585 32.600 -0.721 0.000 1.348 76 M HN 0.322 nan 8.290 nan 0.000 0.407 77 A N 0.063 122.790 122.820 -0.154 0.000 1.902 77 A HA -0.149 4.171 4.320 0.000 0.000 0.217 77 A C 1.865 179.362 177.584 -0.146 0.000 1.181 77 A CA 1.573 53.513 52.037 -0.161 0.000 0.623 77 A CB -0.919 17.940 19.000 -0.235 0.000 0.818 77 A HN 0.392 nan 8.150 nan 0.000 0.443 78 F N -0.156 119.786 119.950 -0.013 0.000 2.206 78 F HA -0.061 4.467 4.527 0.000 0.000 0.298 78 F C 2.072 177.871 175.800 -0.002 0.000 1.090 78 F CA 1.565 59.564 58.000 -0.002 0.000 1.323 78 F CB -0.454 38.544 39.000 -0.004 0.000 1.028 78 F HN 0.362 nan 8.300 nan 0.000 0.492 79 D N -0.141 120.361 120.400 0.170 0.000 2.144 79 D HA -0.116 4.524 4.640 0.000 0.000 0.200 79 D C 2.016 178.405 176.300 0.149 0.000 0.978 79 D CA 1.158 55.248 54.000 0.149 0.000 0.833 79 D CB -0.066 40.835 40.800 0.170 0.000 0.961 79 D HN 0.135 nan 8.370 nan 0.000 0.470 80 A N -0.111 122.786 122.820 0.128 0.000 2.238 80 A HA 0.094 4.414 4.320 0.000 0.000 0.208 80 A C 0.507 178.124 177.584 0.056 0.000 1.177 80 A CA 0.482 52.588 52.037 0.115 0.000 0.804 80 A CB -0.396 18.677 19.000 0.121 0.000 0.823 80 A HN 0.343 nan 8.150 nan 0.000 0.482 81 E N -1.310 118.920 120.200 0.050 0.000 2.476 81 E HA -0.237 4.113 4.350 0.000 0.000 0.251 81 E C 0.609 177.199 176.600 -0.016 0.000 1.130 81 E CA 0.736 57.155 56.400 0.031 0.000 0.736 81 E CB -1.909 27.816 29.700 0.041 0.000 1.298 81 E HN 0.954 nan 8.360 nan 0.000 0.400 82 I N -2.267 118.269 120.570 -0.056 0.000 3.860 82 I HA 0.231 4.401 4.170 0.000 0.000 0.319 82 I C 1.108 177.150 176.117 -0.126 0.000 1.279 82 I CA 0.014 61.271 61.300 -0.072 0.000 1.220 82 I CB 0.004 37.968 38.000 -0.060 0.000 1.027 82 I HN 0.168 nan 8.210 nan 0.000 0.428 86 Q N 0.381 120.357 119.800 0.293 0.000 2.291 86 Q HA -0.087 4.254 4.340 0.000 0.000 0.206 86 Q C 0.905 176.969 176.000 0.106 0.000 0.976 86 Q CA 1.121 57.070 55.803 0.245 0.000 0.875 86 Q CB 0.031 28.881 28.738 0.187 0.000 0.927 86 Q HN 0.418 nan 8.270 nan 0.000 0.450 87 K N 0.016 120.445 120.400 0.049 0.000 2.459 87 K HA 0.059 4.379 4.320 0.000 0.000 0.193 87 K C 0.407 176.966 176.600 -0.067 0.000 1.030 87 K CA 0.088 56.376 56.287 0.003 0.000 1.026 87 K CB 0.280 32.782 32.500 0.003 0.000 0.809 87 K HN 0.024 nan 8.250 nan 0.000 0.504 88 T N 1.890 116.358 114.554 -0.144 0.000 2.902 88 T HA 0.117 4.467 4.350 0.000 0.000 0.301 88 T C 0.263 174.708 174.700 -0.425 0.000 1.012 88 T CA 0.329 62.236 62.100 -0.323 0.000 1.151 88 T CB 0.614 69.179 68.868 -0.505 0.000 0.946 88 T HN 0.050 nan 8.240 nan 0.000 0.542 89 I N 3.654 124.006 120.570 -0.363 0.000 2.382 89 I HA 0.331 4.502 4.170 0.000 0.000 0.286 89 I C -0.545 175.431 176.117 -0.234 0.000 1.002 89 I CA -0.747 60.414 61.300 -0.232 0.000 1.135 89 I CB 1.013 38.985 38.000 -0.046 0.000 1.288 89 I HN 0.546 nan 8.210 nan 0.000 0.448 90 F N 5.899 125.921 119.950 0.119 0.000 2.424 90 F HA 0.291 4.818 4.527 0.000 0.000 0.356 90 F C 0.663 176.709 175.800 0.411 0.000 1.110 90 F CA -0.691 57.432 58.000 0.205 0.000 1.161 90 F CB 0.523 39.562 39.000 0.065 0.000 1.115 90 F HN 0.227 nan 8.300 nan 0.000 0.507 91 K N 3.656 124.358 120.400 0.504 0.000 2.276 91 K HA 0.030 4.350 4.320 0.000 0.000 0.285 91 K C -0.569 176.232 176.600 0.335 0.000 1.062 91 K CA -0.537 55.979 56.287 0.381 0.000 0.918 91 K CB 0.800 33.411 32.500 0.185 0.000 1.055 91 K HN 0.654 nan 8.250 nan 0.000 0.477 92 W N 5.008 126.371 121.300 0.106 0.000 2.223 92 W HA -0.052 4.608 4.660 0.000 0.000 0.334 92 W C 0.575 176.932 176.519 -0.271 0.000 1.334 92 W CA -0.240 56.934 57.345 -0.284 0.000 1.246 92 W CB 0.406 29.854 29.460 -0.020 0.000 1.184 92 W HN 0.676 nan 8.180 nan 0.000 0.563 93 D N 3.005 122.993 120.400 -0.686 0.000 2.336 93 D HA -0.101 4.540 4.640 0.000 0.000 0.229 93 D C 0.772 176.533 176.300 -0.899 0.000 1.061 93 D CA 0.330 53.958 54.000 -0.619 0.000 0.875 93 D CB -0.120 40.425 40.800 -0.425 0.000 0.904 93 D HN 0.459 nan 8.370 nan 0.000 0.525 94 K N -1.520 117.766 120.400 -1.856 0.000 3.547 94 K HA -0.149 4.171 4.320 0.000 0.000 0.309 94 K C -0.132 175.811 176.600 -1.095 0.000 1.324 94 K CA 1.444 56.557 56.287 -1.957 0.000 0.988 94 K CB -2.566 29.396 32.500 -0.896 0.000 1.261 94 K HN 0.587 nan 8.250 nan 0.000 0.444 95 T N -1.852 112.306 114.554 -0.659 0.000 2.867 95 T HA 0.621 4.971 4.350 0.000 0.000 0.282 95 T C -2.722 172.136 174.700 0.263 0.000 1.000 95 T CA -2.389 59.637 62.100 -0.124 0.000 1.042 95 T CB 2.001 70.806 68.868 -0.106 0.000 0.973 95 T HN -0.266 nan 8.240 nan 0.000 0.465 96 P HA 0.138 nan 4.420 nan 0.000 0.261 96 P C 0.414 177.890 177.300 0.293 0.000 1.183 96 P CA -0.257 63.034 63.100 0.319 0.000 0.761 96 P CB 0.405 32.221 31.700 0.194 0.000 0.785 97 K N 2.220 122.832 120.400 0.353 0.000 2.353 97 K HA 0.209 4.529 4.320 0.000 0.000 0.195 97 K C 1.513 178.381 176.600 0.447 0.000 1.031 97 K CA 0.740 57.281 56.287 0.423 0.000 1.079 97 K CB 0.221 33.079 32.500 0.595 0.000 0.857 97 K HN 0.752 nan 8.250 nan 0.000 0.535 98 G N 0.928 109.888 108.800 0.266 0.000 2.376 98 G HA2 -0.205 3.755 3.960 0.000 0.000 0.208 98 G HA3 -0.205 3.755 3.960 0.000 0.000 0.208 98 G C 0.098 174.976 174.900 -0.037 0.000 1.032 98 G CA -0.303 44.886 45.100 0.148 0.000 0.641 98 G HN 0.186 nan 8.290 nan 0.000 0.503 99 M N 0.489 119.994 119.600 -0.158 0.000 2.253 99 M HA 0.454 4.934 4.480 0.000 0.000 0.314 99 M C 0.835 176.998 176.300 -0.228 0.000 1.019 99 M CA -0.671 54.373 55.300 -0.427 0.000 0.932 99 M CB 2.113 33.999 32.600 -1.190 0.000 1.606 99 M HN 0.148 nan 8.290 nan 0.000 0.430 100 E N 2.167 122.260 120.200 -0.179 0.000 2.118 100 E HA -0.185 4.165 4.350 0.000 0.000 0.195 100 E C 1.301 177.813 176.600 -0.147 0.000 0.992 100 E CA 1.828 58.150 56.400 -0.132 0.000 0.804 100 E CB -0.055 29.577 29.700 -0.114 0.000 0.741 100 E HN 0.683 nan 8.360 nan 0.000 0.458 101 I N -0.200 120.255 120.570 -0.192 0.000 2.756 101 I HA -0.156 4.014 4.170 0.000 0.000 0.262 101 I C 0.973 177.179 176.117 0.149 0.000 1.225 101 I CA 0.856 62.050 61.300 -0.177 0.000 1.472 101 I CB -0.156 37.625 38.000 -0.366 0.000 1.094 101 I HN 0.240 nan 8.210 nan 0.000 0.454 102 W N 0.272 121.593 121.300 0.035 0.000 2.770 102 W HA 0.145 4.805 4.660 0.000 0.000 0.256 102 W C 0.914 177.481 176.519 0.081 0.000 1.291 102 W CA -0.055 57.423 57.345 0.221 0.000 1.396 102 W CB -1.254 28.367 29.460 0.268 0.000 1.114 102 W HN 0.132 nan 8.180 nan 0.000 0.637 103 N N 1.564 120.171 118.700 -0.154 0.000 3.243 103 N HA 0.044 4.784 4.740 0.000 0.000 0.310 103 N C -0.213 174.484 175.510 -1.356 0.000 1.313 103 N CA 0.408 52.745 53.050 -1.188 0.000 1.204 103 N CB -0.106 37.867 38.487 -0.856 0.000 1.483 103 N HN -0.042 nan 8.380 nan 0.000 0.553 104 S N -0.994 114.311 115.700 -0.659 0.000 2.636 104 S HA 0.360 4.830 4.470 0.000 0.000 0.266 104 S C -0.939 173.745 174.600 0.140 0.000 1.147 104 S CA -1.138 56.931 58.200 -0.218 0.000 0.815 104 S CB 1.293 64.350 63.200 -0.237 0.000 1.119 104 S HN 0.038 nan 8.310 nan 0.000 0.470 105 N N 1.466 120.252 118.700 0.142 0.000 2.508 105 N HA 0.447 5.187 4.740 0.000 0.000 0.264 105 N C -0.625 174.875 175.510 -0.016 0.000 1.216 105 N CA 0.148 53.353 53.050 0.259 0.000 0.943 105 N CB -0.028 38.587 38.487 0.212 0.000 1.113 105 N HN 0.605 nan 8.380 nan 0.000 0.447 106 H N -1.118 118.176 119.070 0.375 0.000 2.907 106 H HA 0.478 5.034 4.556 0.000 0.000 0.361 106 H C -0.066 175.493 175.328 0.384 0.000 1.194 106 H CA -0.460 55.784 56.048 0.328 0.000 1.152 106 H CB 1.959 31.844 29.762 0.205 0.000 1.867 106 H HN 0.611 nan 8.280 nan 0.000 0.561 107 T N -2.508 112.354 114.554 0.514 0.000 2.910 107 T HA 0.270 4.620 4.350 0.000 0.000 0.287 107 T C -2.212 172.827 174.700 0.564 0.000 1.050 107 T CA -2.102 60.222 62.100 0.374 0.000 1.011 107 T CB 2.242 71.255 68.868 0.242 0.000 1.195 107 T HN 0.115 nan 8.240 nan 0.000 0.540 108 P HA 0.026 nan 4.420 nan 0.000 0.220 108 P C 1.193 178.808 177.300 0.525 0.000 1.148 108 P CA 1.022 64.507 63.100 0.642 0.000 0.803 108 P CB 0.104 32.103 31.700 0.499 0.000 0.782 109 K N -0.895 119.722 120.400 0.362 0.000 2.031 109 K HA -0.060 4.261 4.320 0.000 0.000 0.205 109 K C 2.105 178.824 176.600 0.199 0.000 1.049 109 K CA 1.986 58.417 56.287 0.240 0.000 0.939 109 K CB -0.879 31.736 32.500 0.191 0.000 0.717 109 K HN 0.245 nan 8.250 nan 0.000 0.438 110 T N -1.433 113.301 114.554 0.300 0.000 2.995 110 T HA -0.151 4.200 4.350 0.000 0.000 0.269 110 T C 1.583 176.475 174.700 0.321 0.000 1.091 110 T CA 0.369 62.679 62.100 0.350 0.000 1.128 110 T CB -0.318 68.973 68.868 0.705 0.000 0.891 110 T HN 0.422 nan 8.240 nan 0.000 0.492 111 W N 2.245 123.578 121.300 0.055 0.000 2.335 111 W HA -0.021 4.639 4.660 0.000 0.000 0.311 111 W C 1.821 178.265 176.519 -0.126 0.000 1.213 111 W CA 0.982 58.220 57.345 -0.179 0.000 1.274 111 W CB -0.505 28.815 29.460 -0.234 0.000 1.148 111 W HN 0.093 nan 8.180 nan 0.000 0.498 112 M N 0.380 119.844 119.600 -0.226 0.000 2.098 112 M HA -0.167 4.314 4.480 0.000 0.000 0.262 112 M C 2.228 178.400 176.300 -0.214 0.000 1.072 112 M CA 2.113 57.181 55.300 -0.387 0.000 1.133 112 M CB -1.888 30.536 32.600 -0.292 0.000 1.344 112 M HN 0.275 nan 8.290 nan 0.000 0.414 113 Q N 0.132 119.806 119.800 -0.209 0.000 2.077 113 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 113 Q C 0.939 176.687 176.000 -0.420 0.000 0.989 113 Q CA 1.896 57.463 55.803 -0.395 0.000 0.853 113 Q CB -0.008 28.328 28.738 -0.671 0.000 0.907 113 Q HN 0.449 nan 8.270 nan 0.000 0.418 114 F N 0.117 120.121 119.950 0.091 0.000 2.639 114 F HA 0.335 4.863 4.527 0.000 0.000 0.302 114 F C 0.357 176.303 175.800 0.243 0.000 1.097 114 F CA -0.154 57.940 58.000 0.158 0.000 1.294 114 F CB 0.494 39.622 39.000 0.212 0.000 1.027 114 F HN -0.185 nan 8.300 nan 0.000 0.550 115 S N 0.515 116.338 115.700 0.205 0.000 3.550 115 S HA -0.144 4.326 4.470 0.000 0.000 0.372 115 S C 0.113 174.816 174.600 0.171 0.000 0.966 115 S CA 0.092 58.394 58.200 0.170 0.000 1.229 115 S CB -1.872 61.494 63.200 0.276 0.000 0.917 115 S HN 0.107 nan 8.310 nan 0.000 0.496 116 V N 1.986 121.849 119.914 -0.086 0.000 2.341 116 V HA 0.038 4.158 4.120 0.000 0.000 0.248 116 V C 1.689 177.418 176.094 -0.608 0.000 1.107 116 V CA 0.031 61.922 62.300 -0.681 0.000 1.069 116 V CB 0.586 31.876 31.823 -0.889 0.000 1.177 116 V HN 0.519 nan 8.190 nan 0.000 0.492 117 V N 5.278 124.752 119.914 -0.732 0.000 2.332 117 V HA -0.252 3.868 4.120 0.000 0.000 0.248 117 V C 2.200 178.206 176.094 -0.148 0.000 1.055 117 V CA 2.687 64.825 62.300 -0.270 0.000 1.038 117 V CB -0.681 30.977 31.823 -0.275 0.000 0.651 117 V HN 1.067 nan 8.190 nan 0.000 0.450 118 W N -0.347 120.751 121.300 -0.337 0.000 2.392 118 W HA -0.081 4.579 4.660 0.000 0.000 0.279 118 W C 1.741 178.150 176.519 -0.184 0.000 1.225 118 W CA 1.105 58.350 57.345 -0.166 0.000 1.233 118 W CB -1.184 28.219 29.460 -0.095 0.000 1.122 118 W HN 0.187 nan 8.180 nan 0.000 0.561 119 V N 1.944 121.418 119.914 -0.733 0.000 2.379 119 V HA -0.280 3.840 4.120 0.000 0.000 0.245 119 V C 2.730 178.374 176.094 -0.750 0.000 1.044 119 V CA 2.439 64.095 62.300 -1.073 0.000 1.036 119 V CB -0.981 29.741 31.823 -1.836 0.000 0.664 119 V HN 0.137 nan 8.190 nan 0.000 0.453 120 S N -0.342 115.157 115.700 -0.335 0.000 2.370 120 S HA -0.291 4.179 4.470 0.000 0.000 0.226 120 S C 1.973 176.600 174.600 0.046 0.000 1.033 120 S CA 1.671 59.852 58.200 -0.031 0.000 1.011 120 S CB -0.327 63.060 63.200 0.313 0.000 0.852 120 S HN 0.677 nan 8.310 nan 0.000 0.457 121 Q N 0.357 120.267 119.800 0.184 0.000 2.167 121 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 121 Q C 2.016 178.093 176.000 0.129 0.000 0.970 121 Q CA 0.810 56.763 55.803 0.250 0.000 0.855 121 Q CB -0.075 28.810 28.738 0.245 0.000 0.911 121 Q HN 0.455 nan 8.270 nan 0.000 0.438 122 E N 0.652 120.880 120.200 0.048 0.000 2.107 122 E HA -0.100 4.250 4.350 0.000 0.000 0.191 122 E C 1.991 178.579 176.600 -0.021 0.000 0.982 122 E CA 0.755 57.180 56.400 0.041 0.000 0.809 122 E CB 0.003 29.744 29.700 0.069 0.000 0.756 122 E HN 0.434 nan 8.360 nan 0.000 0.459 123 I N 1.473 121.965 120.570 -0.131 0.000 2.252 123 I HA -0.230 3.940 4.170 0.000 0.000 0.245 123 I C 2.651 178.734 176.117 -0.056 0.000 1.102 123 I CA 1.672 62.882 61.300 -0.150 0.000 1.385 123 I CB -0.528 37.279 38.000 -0.321 0.000 1.064 123 I HN 0.158 nan 8.210 nan 0.000 0.414 124 T N -1.525 113.033 114.554 0.006 0.000 2.821 124 T HA -0.208 4.142 4.350 0.000 0.000 0.267 124 T C 1.748 176.503 174.700 0.091 0.000 1.046 124 T CA 1.062 63.209 62.100 0.077 0.000 1.139 124 T CB -0.427 68.585 68.868 0.240 0.000 0.871 124 T HN 0.399 nan 8.240 nan 0.000 0.454 125 Q N 0.494 120.349 119.800 0.093 0.000 2.167 125 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 125 Q C 2.323 178.352 176.000 0.048 0.000 0.970 125 Q CA 1.237 57.088 55.803 0.080 0.000 0.855 125 Q CB -0.158 28.628 28.738 0.081 0.000 0.911 125 Q HN 0.426 nan 8.270 nan 0.000 0.438 126 K N 1.369 121.786 120.400 0.029 0.000 2.062 126 K HA -0.053 4.267 4.320 0.000 0.000 0.205 126 K C 1.663 178.270 176.600 0.012 0.000 1.051 126 K CA 1.078 57.374 56.287 0.015 0.000 0.941 126 K CB -0.137 32.364 32.500 0.001 0.000 0.719 126 K HN 0.121 nan 8.250 nan 0.000 0.440 127 I N -0.027 120.548 120.570 0.009 0.000 2.252 127 I HA -0.015 4.155 4.170 0.000 0.000 0.245 127 I C 0.883 177.009 176.117 0.015 0.000 1.102 127 I CA 0.794 62.104 61.300 0.017 0.000 1.385 127 I CB -0.547 37.461 38.000 0.014 0.000 1.064 127 I HN 0.427 nan 8.210 nan 0.000 0.414 128 G N 0.410 109.223 108.800 0.021 0.000 2.692 128 G HA2 -0.203 3.757 3.960 0.000 0.000 0.686 128 G HA3 -0.203 3.757 3.960 0.000 0.000 0.686 128 G C -0.035 174.867 174.900 0.003 0.000 1.243 128 G CA -0.283 44.829 45.100 0.021 0.000 0.782 128 G HN 0.134 nan 8.290 nan 0.000 0.625 129 L N 1.652 122.889 121.223 0.023 0.000 2.012 129 L HA -0.056 4.284 4.340 0.000 0.000 0.210 129 L C 2.515 179.360 176.870 -0.042 0.000 1.073 129 L CA 3.115 57.962 54.840 0.011 0.000 0.748 129 L CB -0.791 41.309 42.059 0.067 0.000 0.891 129 L HN 0.865 nan 8.230 nan 0.000 0.431 130 N N -0.697 117.983 118.700 -0.033 0.000 2.069 130 N HA -0.224 4.516 4.740 0.000 0.000 0.191 130 N C 1.785 177.233 175.510 -0.102 0.000 1.031 130 N CA 1.584 54.600 53.050 -0.057 0.000 0.852 130 N CB -0.046 38.413 38.487 -0.046 0.000 1.018 130 N HN 0.239 nan 8.380 nan 0.000 0.423 131 K N 0.224 120.564 120.400 -0.100 0.000 2.097 131 K HA -0.043 4.277 4.320 0.000 0.000 0.205 131 K C 2.114 178.632 176.600 -0.138 0.000 1.050 131 K CA 0.830 57.028 56.287 -0.149 0.000 0.938 131 K CB -0.338 32.118 32.500 -0.073 0.000 0.718 131 K HN 0.383 nan 8.250 nan 0.000 0.442 132 I N 1.296 121.799 120.570 -0.110 0.000 2.226 132 I HA -0.295 3.875 4.170 0.000 0.000 0.245 132 I C 2.253 178.224 176.117 -0.244 0.000 1.100 132 I CA 1.372 62.554 61.300 -0.197 0.000 1.374 132 I CB -0.206 37.528 38.000 -0.444 0.000 1.057 132 I HN 0.143 nan 8.210 nan 0.000 0.413 133 K N 0.590 120.867 120.400 -0.206 0.000 2.103 133 K HA -0.167 4.153 4.320 0.000 0.000 0.207 133 K C 1.874 178.380 176.600 -0.156 0.000 1.048 133 K CA 1.431 57.629 56.287 -0.148 0.000 0.930 133 K CB -0.224 32.225 32.500 -0.085 0.000 0.716 133 K HN 0.319 nan 8.250 nan 0.000 0.444 134 N N 0.268 118.845 118.700 -0.205 0.000 2.142 134 N HA -0.136 4.604 4.740 0.000 0.000 0.186 134 N C 1.710 177.027 175.510 -0.322 0.000 1.023 134 N CA 1.295 54.192 53.050 -0.255 0.000 0.852 134 N CB -0.393 37.901 38.487 -0.322 0.000 0.998 134 N HN 0.304 nan 8.380 nan 0.000 0.424 135 Y N 1.290 121.360 120.300 -0.383 0.000 2.242 135 Y HA -0.004 4.546 4.550 0.000 0.000 0.291 135 Y C 2.281 177.688 175.900 -0.822 0.000 1.137 135 Y CA 0.430 58.095 58.100 -0.725 0.000 1.181 135 Y CB -0.139 37.839 38.460 -0.804 0.000 0.989 135 Y HN -0.016 nan 8.280 nan 0.000 0.527 136 L N -0.116 120.930 121.223 -0.296 0.000 2.131 136 L HA -0.254 4.087 4.340 0.000 0.000 0.210 136 L C 2.189 179.042 176.870 -0.029 0.000 1.092 136 L CA 1.470 56.235 54.840 -0.126 0.000 0.759 136 L CB -0.421 41.614 42.059 -0.041 0.000 0.903 136 L HN 0.208 nan 8.230 nan 0.000 0.435 137 K N -0.292 120.067 120.400 -0.069 0.000 2.062 137 K HA -0.128 4.192 4.320 0.000 0.000 0.205 137 K C 1.700 178.316 176.600 0.027 0.000 1.051 137 K CA 1.205 57.484 56.287 -0.012 0.000 0.941 137 K CB -0.114 32.364 32.500 -0.038 0.000 0.719 137 K HN 0.205 nan 8.250 nan 0.000 0.440 138 D N 0.349 120.734 120.400 -0.026 0.000 2.149 138 D HA -0.147 4.493 4.640 0.000 0.000 0.198 138 D C 1.410 177.935 176.300 0.375 0.000 0.990 138 D CA 1.152 55.212 54.000 0.101 0.000 0.839 138 D CB -0.041 40.785 40.800 0.043 0.000 0.948 138 D HN 0.121 nan 8.370 nan 0.000 0.460 139 F N 0.301 120.333 119.950 0.137 0.000 2.776 139 F HA 0.090 4.617 4.527 0.000 0.000 0.300 139 F C 0.668 176.532 175.800 0.107 0.000 1.116 139 F CA -0.552 57.550 58.000 0.169 0.000 1.375 139 F CB -0.755 38.299 39.000 0.091 0.000 1.109 139 F HN -0.147 nan 8.300 nan 0.000 0.585 140 D N 0.185 120.733 120.400 0.247 0.000 2.697 140 D HA -0.326 4.314 4.640 0.000 0.000 0.235 140 D C -0.441 175.916 176.300 0.095 0.000 1.167 140 D CA 0.375 54.458 54.000 0.138 0.000 0.656 140 D CB -1.832 39.036 40.800 0.113 0.000 1.025 140 D HN 0.395 nan 8.370 nan 0.000 0.419 141 Y N 0.725 121.019 120.300 -0.009 0.000 2.636 141 Y HA 0.432 4.982 4.550 0.000 0.000 0.341 141 Y C 1.648 177.531 175.900 -0.028 0.000 1.169 141 Y CA 1.037 59.086 58.100 -0.085 0.000 1.498 141 Y CB 0.025 38.443 38.460 -0.070 0.000 1.362 141 Y HN 0.410 nan 8.280 nan 0.000 0.494 142 G N 4.252 112.923 108.800 -0.215 0.000 2.634 142 G HA2 -0.500 3.460 3.960 0.000 0.000 0.309 142 G HA3 -0.500 3.460 3.960 0.000 0.000 0.309 142 G C 0.949 175.854 174.900 0.009 0.000 1.265 142 G CA 0.752 45.781 45.100 -0.118 0.000 0.998 142 G HN 0.833 nan 8.290 nan 0.000 0.551 143 N N 1.236 119.961 118.700 0.042 0.000 2.521 143 N HA 0.003 4.743 4.740 0.000 0.000 0.188 143 N C 1.202 176.765 175.510 0.089 0.000 1.146 143 N CA 1.457 54.542 53.050 0.058 0.000 0.893 143 N CB -0.221 38.296 38.487 0.050 0.000 0.975 143 N HN 0.976 nan 8.380 nan 0.000 0.451 144 Q N -0.776 119.108 119.800 0.141 0.000 2.437 144 Q HA -0.207 4.133 4.340 0.000 0.000 0.274 144 Q C -1.128 174.965 176.000 0.155 0.000 1.165 144 Q CA 1.063 56.964 55.803 0.162 0.000 0.925 144 Q CB -1.612 27.191 28.738 0.108 0.000 1.327 144 Q HN 0.475 nan 8.270 nan 0.000 0.505 145 D N -0.430 120.058 120.400 0.148 0.000 2.428 145 D HA 0.194 4.834 4.640 0.000 0.000 0.221 145 D C -0.757 175.634 176.300 0.152 0.000 1.123 145 D CA -0.362 53.712 54.000 0.123 0.000 0.869 145 D CB 0.026 40.866 40.800 0.066 0.000 1.032 145 D HN 0.174 nan 8.370 nan 0.000 0.506 146 F N 2.131 122.087 119.950 0.011 0.000 2.750 146 F HA 0.043 4.571 4.527 0.000 0.000 0.297 146 F C 1.974 177.786 175.800 0.020 0.000 1.138 146 F CA -0.143 57.864 58.000 0.012 0.000 1.346 146 F CB 0.359 39.373 39.000 0.024 0.000 0.965 146 F HN 0.319 nan 8.300 nan 0.000 0.514 147 S N -1.237 114.495 115.700 0.053 0.000 2.489 147 S HA 0.292 4.763 4.470 0.000 0.000 0.228 147 S C 1.575 176.150 174.600 -0.042 0.000 0.995 147 S CA 0.444 58.660 58.200 0.025 0.000 0.934 147 S CB -0.531 62.684 63.200 0.025 0.000 0.771 147 S HN 0.610 nan 8.310 nan 0.000 0.522 148 G N 1.353 110.081 108.800 -0.120 0.000 2.552 148 G HA2 -0.081 3.879 3.960 0.000 0.000 0.265 148 G HA3 -0.081 3.879 3.960 0.000 0.000 0.265 148 G C -0.125 174.721 174.900 -0.090 0.000 1.234 148 G CA 0.177 45.188 45.100 -0.148 0.000 0.944 148 G HN 1.013 nan 8.290 nan 0.000 0.568 152 R N 0.723 121.216 120.500 -0.013 0.000 2.334 152 R HA 0.324 4.665 4.340 0.000 0.000 0.216 152 R C 0.649 176.944 176.300 -0.009 0.000 0.905 152 R CA 0.423 56.516 56.100 -0.013 0.000 1.064 152 R CB 0.211 30.499 30.300 -0.021 0.000 1.046 152 R HN 0.580 nan 8.270 nan 0.000 0.508 153 N N 2.288 120.984 118.700 -0.007 0.000 2.705 153 N HA -0.180 4.560 4.740 0.000 0.000 0.255 153 N C -0.431 175.081 175.510 0.002 0.000 1.008 153 N CA 0.395 53.447 53.050 0.003 0.000 0.742 153 N CB -0.446 38.048 38.487 0.011 0.000 0.906 153 N HN 0.380 nan 8.380 nan 0.000 0.541 154 N N -1.300 117.388 118.700 -0.020 0.000 2.235 154 N HA 0.159 4.899 4.740 0.000 0.000 0.231 154 N C 1.507 176.978 175.510 -0.064 0.000 1.177 154 N CA 0.316 53.345 53.050 -0.034 0.000 0.874 154 N CB -0.049 38.402 38.487 -0.059 0.000 1.097 154 N HN 0.269 nan 8.380 nan 0.000 0.518 155 G N 1.149 109.920 108.800 -0.048 0.000 2.476 155 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 155 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 155 G C 1.234 176.113 174.900 -0.036 0.000 1.164 155 G CA 0.794 45.827 45.100 -0.111 0.000 0.768 155 G HN 0.319 nan 8.290 nan 0.000 0.560 156 L N 1.552 122.884 121.223 0.181 0.000 2.187 156 L HA -0.023 4.317 4.340 0.000 0.000 0.213 156 L C 2.725 179.845 176.870 0.416 0.000 1.100 156 L CA 2.577 57.645 54.840 0.382 0.000 0.765 156 L CB -0.337 41.875 42.059 0.254 0.000 0.904 156 L HN 0.420 nan 8.230 nan 0.000 0.437 157 T N -6.258 108.406 114.554 0.184 0.000 3.040 157 T HA 0.240 4.590 4.350 0.000 0.000 0.266 157 T C 1.012 175.518 174.700 -0.323 0.000 1.005 157 T CA 0.088 62.268 62.100 0.133 0.000 0.906 157 T CB 0.150 69.071 68.868 0.089 0.000 1.082 157 T HN 0.406 nan 8.240 nan 0.000 0.531 158 E N -0.268 119.625 120.200 -0.512 0.000 2.703 158 E HA 0.391 4.742 4.350 0.000 0.000 0.214 158 E C 1.721 177.849 176.600 -0.786 0.000 0.944 158 E CA 0.294 56.214 56.400 -0.800 0.000 1.299 158 E CB 0.414 29.863 29.700 -0.419 0.000 1.189 158 E HN 0.388 nan 8.360 nan 0.000 0.597 159 A N 1.147 123.553 122.820 -0.689 0.000 2.032 159 A HA -0.178 4.143 4.320 0.000 0.000 0.221 159 A C 1.773 179.066 177.584 -0.485 0.000 1.165 159 A CA 1.537 53.173 52.037 -0.668 0.000 0.645 159 A CB -1.005 17.236 19.000 -1.265 0.000 0.807 159 A HN 0.576 nan 8.150 nan 0.000 0.453 160 W N -1.618 119.358 121.300 -0.540 0.000 3.290 160 W HA 0.536 5.196 4.660 0.000 0.000 0.287 160 W C -0.220 176.213 176.519 -0.143 0.000 1.288 160 W CA -0.415 56.688 57.345 -0.404 0.000 1.725 160 W CB -0.300 28.819 29.460 -0.567 0.000 1.103 160 W HN -0.021 nan 8.180 nan 0.000 0.670 161 L N 3.301 124.210 121.223 -0.522 0.000 2.321 161 L HA 0.255 4.596 4.340 0.000 0.000 0.272 161 L C 0.247 177.026 176.870 -0.153 0.000 1.050 161 L CA -0.729 53.922 54.840 -0.316 0.000 0.893 161 L CB 0.386 42.164 42.059 -0.470 0.000 1.272 161 L HN 0.012 nan 8.230 nan 0.000 0.435 162 E N 0.606 120.789 120.200 -0.028 0.000 2.199 162 E HA -0.236 4.114 4.350 0.000 0.000 0.208 162 E C 0.007 176.585 176.600 -0.036 0.000 1.310 162 E CA 0.846 57.253 56.400 0.011 0.000 0.709 162 E CB -0.734 28.997 29.700 0.051 0.000 1.127 162 E HN 0.725 nan 8.360 nan 0.000 0.354 163 S N -1.173 114.484 115.700 -0.071 0.000 4.353 163 S HA 0.399 4.869 4.470 0.000 0.000 0.229 163 S C 1.418 175.975 174.600 -0.072 0.000 1.098 163 S CA 0.344 58.484 58.200 -0.100 0.000 1.695 163 S CB 0.635 63.719 63.200 -0.193 0.000 1.097 163 S HN 0.258 nan 8.310 nan 0.000 0.745 164 S N 0.798 116.436 115.700 -0.102 0.000 2.387 164 S HA 0.118 4.588 4.470 0.000 0.000 0.226 164 S C 0.708 175.290 174.600 -0.029 0.000 1.026 164 S CA 0.326 58.489 58.200 -0.061 0.000 0.972 164 S CB -0.663 62.495 63.200 -0.069 0.000 0.814 164 S HN 0.458 nan 8.310 nan 0.000 0.477 165 L N 2.896 124.084 121.223 -0.057 0.000 2.410 165 L HA 0.416 4.756 4.340 0.000 0.000 0.273 165 L C -0.501 176.407 176.870 0.064 0.000 1.152 165 L CA 0.496 55.345 54.840 0.015 0.000 0.855 165 L CB 0.280 42.316 42.059 -0.038 0.000 1.129 165 L HN 0.106 nan 8.230 nan 0.000 0.463 166 K N 6.606 127.059 120.400 0.090 0.000 2.469 166 K HA 0.606 4.926 4.320 0.000 0.000 0.254 166 K C -1.362 175.275 176.600 0.061 0.000 0.939 166 K CA -0.540 55.804 56.287 0.096 0.000 0.812 166 K CB 2.639 35.184 32.500 0.074 0.000 1.301 166 K HN 0.687 nan 8.250 nan 0.000 0.433 167 I N 0.195 120.809 120.570 0.073 0.000 2.842 167 I HA 0.241 4.411 4.170 0.000 0.000 0.297 167 I C -0.691 175.512 176.117 0.144 0.000 1.380 167 I CA -0.335 60.948 61.300 -0.027 0.000 1.018 167 I CB 2.202 40.004 38.000 -0.330 0.000 1.311 167 I HN 0.779 nan 8.210 nan 0.000 0.439 168 S N 5.132 120.885 115.700 0.088 0.000 2.687 168 S HA 0.582 5.052 4.470 0.000 0.000 0.283 168 S C -2.310 172.417 174.600 0.212 0.000 1.170 168 S CA -1.142 57.147 58.200 0.148 0.000 1.008 168 S CB 1.657 64.884 63.200 0.046 0.000 1.026 168 S HN 0.475 nan 8.310 nan 0.000 0.541 169 P HA -0.084 nan 4.420 nan 0.000 0.216 169 P C 1.397 178.732 177.300 0.059 0.000 1.150 169 P CA 1.092 64.321 63.100 0.215 0.000 0.837 169 P CB 0.077 31.816 31.700 0.066 0.000 0.786 170 E N -0.098 120.107 120.200 0.009 0.000 2.077 170 E HA -0.203 4.148 4.350 0.000 0.000 0.193 170 E C 1.915 178.463 176.600 -0.086 0.000 0.989 170 E CA 1.257 57.625 56.400 -0.054 0.000 0.800 170 E CB -0.461 29.223 29.700 -0.026 0.000 0.746 170 E HN 0.461 nan 8.360 nan 0.000 0.452 171 E N 0.501 120.670 120.200 -0.053 0.000 2.106 171 E HA -0.141 4.210 4.350 0.000 0.000 0.192 171 E C 2.187 178.732 176.600 -0.092 0.000 0.984 171 E CA 0.583 56.934 56.400 -0.081 0.000 0.806 171 E CB 0.054 29.693 29.700 -0.102 0.000 0.750 171 E HN 0.223 nan 8.360 nan 0.000 0.458 172 Q N 0.173 119.926 119.800 -0.079 0.000 2.119 172 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 172 Q C 2.268 178.218 176.000 -0.083 0.000 0.972 172 Q CA 0.737 56.497 55.803 -0.072 0.000 0.847 172 Q CB 0.022 28.707 28.738 -0.088 0.000 0.903 172 Q HN 0.345 nan 8.270 nan 0.000 0.433 173 I N 1.250 121.733 120.570 -0.146 0.000 2.163 173 I HA -0.268 3.902 4.170 0.000 0.000 0.243 173 I C 2.253 178.244 176.117 -0.209 0.000 1.085 173 I CA 1.436 62.588 61.300 -0.245 0.000 1.347 173 I CB -0.873 36.867 38.000 -0.433 0.000 1.044 173 I HN 0.260 nan 8.210 nan 0.000 0.408 174 Q N -0.460 119.243 119.800 -0.162 0.000 2.167 174 Q HA -0.183 4.158 4.340 0.000 0.000 0.202 174 Q C 2.100 178.108 176.000 0.013 0.000 0.970 174 Q CA 1.196 56.946 55.803 -0.087 0.000 0.855 174 Q CB -0.744 27.957 28.738 -0.062 0.000 0.911 174 Q HN 0.454 nan 8.270 nan 0.000 0.438 175 F N 1.214 121.085 119.950 -0.132 0.000 2.113 175 F HA -0.123 4.404 4.527 0.000 0.000 0.297 175 F C 1.879 177.614 175.800 -0.108 0.000 1.103 175 F CA 0.983 58.918 58.000 -0.109 0.000 1.248 175 F CB -0.415 38.515 39.000 -0.117 0.000 0.999 175 F HN -0.029 nan 8.300 nan 0.000 0.475 176 L N -0.047 121.018 121.223 -0.263 0.000 2.083 176 L HA -0.199 4.141 4.340 0.000 0.000 0.209 176 L C 2.697 179.541 176.870 -0.043 0.000 1.083 176 L CA 1.337 56.003 54.840 -0.290 0.000 0.752 176 L CB -0.644 41.168 42.059 -0.411 0.000 0.899 176 L HN 0.052 nan 8.230 nan 0.000 0.433 177 R N 0.285 120.746 120.500 -0.065 0.000 2.073 177 R HA -0.156 4.184 4.340 0.000 0.000 0.234 177 R C 2.316 178.582 176.300 -0.056 0.000 1.134 177 R CA 1.325 57.409 56.100 -0.026 0.000 0.952 177 R CB -0.242 30.037 30.300 -0.035 0.000 0.850 177 R HN 0.340 nan 8.270 nan 0.000 0.433 178 K N 0.400 120.754 120.400 -0.077 0.000 2.152 178 K HA -0.121 4.199 4.320 0.000 0.000 0.206 178 K C 2.066 178.577 176.600 -0.149 0.000 1.048 178 K CA 1.225 57.468 56.287 -0.073 0.000 0.933 178 K CB -0.137 32.354 32.500 -0.014 0.000 0.721 178 K HN 0.183 nan 8.250 nan 0.000 0.447 179 I N 0.820 121.229 120.570 -0.268 0.000 2.110 179 I HA -0.269 3.901 4.170 0.000 0.000 0.236 179 I C 2.430 178.383 176.117 -0.274 0.000 1.068 179 I CA 1.174 62.266 61.300 -0.346 0.000 1.333 179 I CB -0.180 37.564 38.000 -0.427 0.000 1.054 179 I HN 0.107 nan 8.210 nan 0.000 0.402 180 I N 1.065 121.466 120.570 -0.282 0.000 2.614 180 I HA -0.250 3.920 4.170 0.000 0.000 0.258 180 I C 1.527 177.584 176.117 -0.100 0.000 1.189 180 I CA 1.339 62.442 61.300 -0.329 0.000 1.462 180 I CB -0.177 37.523 38.000 -0.499 0.000 1.092 180 I HN 0.306 nan 8.210 nan 0.000 0.442 181 N N 0.177 118.841 118.700 -0.061 0.000 2.336 181 N HA -0.013 4.727 4.740 0.000 0.000 0.189 181 N C -0.094 175.451 175.510 0.058 0.000 1.113 181 N CA 0.323 53.347 53.050 -0.043 0.000 0.858 181 N CB -0.208 38.250 38.487 -0.048 0.000 0.970 181 N HN 0.432 nan 8.380 nan 0.000 0.471 182 H N -0.708 118.271 119.070 -0.151 0.000 2.791 182 H HA -0.159 4.397 4.556 0.000 0.000 0.302 182 H C -0.431 174.854 175.328 -0.072 0.000 1.198 182 H CA 0.247 56.223 56.048 -0.120 0.000 1.145 182 H CB -2.059 27.636 29.762 -0.111 0.000 1.385 182 H HN 0.403 nan 8.280 nan 0.000 0.409 183 N N 1.008 119.724 118.700 0.027 0.000 2.758 183 N HA 0.297 5.037 4.740 0.000 0.000 0.293 183 N C -0.522 175.010 175.510 0.037 0.000 1.273 183 N CA -0.089 52.977 53.050 0.027 0.000 1.022 183 N CB 0.652 39.150 38.487 0.018 0.000 1.334 183 N HN 0.193 nan 8.380 nan 0.000 0.519 184 L N 0.692 121.933 121.223 0.030 0.000 2.409 184 L HA 0.477 4.818 4.340 0.000 0.000 0.262 184 L C -2.053 174.877 176.870 0.101 0.000 0.992 184 L CA -1.821 53.071 54.840 0.087 0.000 0.817 184 L CB 2.572 44.657 42.059 0.044 0.000 1.350 184 L HN -0.006 nan 8.230 nan 0.000 0.411 185 P HA 0.104 nan 4.420 nan 0.000 0.225 185 P C -0.786 176.611 177.300 0.161 0.000 1.768 185 P CA 0.072 63.248 63.100 0.127 0.000 0.943 185 P CB -0.120 31.646 31.700 0.109 0.000 1.936 186 V N -2.885 117.108 119.914 0.131 0.000 3.130 186 V HA 0.513 4.633 4.120 0.000 0.000 0.310 186 V C -0.047 176.068 176.094 0.036 0.000 1.158 186 V CA -1.673 60.706 62.300 0.132 0.000 1.029 186 V CB 2.112 34.038 31.823 0.172 0.000 1.057 186 V HN -0.112 nan 8.190 nan 0.000 0.436 187 K N 2.126 122.548 120.400 0.036 0.000 2.485 187 K HA 0.137 4.457 4.320 0.000 0.000 0.277 187 K C 0.834 177.385 176.600 -0.081 0.000 0.990 187 K CA 0.086 56.372 56.287 -0.003 0.000 0.994 187 K CB 0.241 32.752 32.500 0.019 0.000 0.906 187 K HN 0.693 nan 8.250 nan 0.000 0.488 188 N N 1.257 119.911 118.700 -0.076 0.000 2.166 188 N HA -0.163 4.577 4.740 0.000 0.000 0.186 188 N C 1.725 177.134 175.510 -0.169 0.000 1.019 188 N CA 1.731 54.696 53.050 -0.141 0.000 0.856 188 N CB -0.216 38.306 38.487 0.059 0.000 0.993 188 N HN 0.618 nan 8.380 nan 0.000 0.426 189 S N 0.574 116.209 115.700 -0.109 0.000 2.402 189 S HA 0.031 4.501 4.470 0.000 0.000 0.229 189 S C 2.136 176.590 174.600 -0.244 0.000 1.021 189 S CA 0.901 59.014 58.200 -0.145 0.000 0.974 189 S CB -0.256 62.889 63.200 -0.091 0.000 0.800 189 S HN 0.330 nan 8.310 nan 0.000 0.484 190 A N 1.892 124.605 122.820 -0.178 0.000 1.930 190 A HA 0.135 4.455 4.320 0.000 0.000 0.217 190 A C 2.203 179.629 177.584 -0.264 0.000 1.175 190 A CA 1.289 53.226 52.037 -0.167 0.000 0.627 190 A CB -0.726 18.282 19.000 0.013 0.000 0.815 190 A HN 0.576 nan 8.150 nan 0.000 0.443 191 I N -0.521 119.866 120.570 -0.304 0.000 2.163 191 I HA -0.173 3.997 4.170 0.000 0.000 0.240 191 I C 2.382 178.286 176.117 -0.355 0.000 1.081 191 I CA 1.180 62.252 61.300 -0.381 0.000 1.353 191 I CB -0.297 37.342 38.000 -0.603 0.000 1.054 191 I HN 0.265 nan 8.210 nan 0.000 0.407 192 E N 0.704 120.715 120.200 -0.315 0.000 2.150 192 E HA -0.146 4.205 4.350 0.000 0.000 0.193 192 E C 1.810 178.247 176.600 -0.272 0.000 0.985 192 E CA 0.810 57.058 56.400 -0.253 0.000 0.814 192 E CB -0.459 29.144 29.700 -0.163 0.000 0.752 192 E HN 0.466 nan 8.360 nan 0.000 0.466 193 N N 0.296 118.761 118.700 -0.392 0.000 2.188 193 N HA -0.073 4.668 4.740 0.000 0.000 0.184 193 N C 1.760 177.053 175.510 -0.363 0.000 1.018 193 N CA 1.182 53.928 53.050 -0.506 0.000 0.858 193 N CB -0.340 37.468 38.487 -1.132 0.000 0.989 193 N HN 0.123 nan 8.380 nan 0.000 0.426 194 T N 1.742 116.105 114.554 -0.319 0.000 2.777 194 T HA 0.055 4.405 4.350 0.000 0.000 0.266 194 T C 2.106 176.762 174.700 -0.074 0.000 1.040 194 T CA 0.559 62.590 62.100 -0.115 0.000 1.141 194 T CB -0.067 68.737 68.868 -0.107 0.000 0.868 194 T HN 0.166 nan 8.240 nan 0.000 0.444 195 I N 0.909 121.395 120.570 -0.140 0.000 2.226 195 I HA -0.159 4.011 4.170 0.000 0.000 0.245 195 I C 2.753 178.909 176.117 0.066 0.000 1.100 195 I CA 1.334 62.570 61.300 -0.108 0.000 1.374 195 I CB -0.374 37.387 38.000 -0.400 0.000 1.057 195 I HN 0.351 nan 8.210 nan 0.000 0.413 196 E N 1.316 121.526 120.200 0.016 0.000 2.085 196 E HA -0.257 4.093 4.350 0.000 0.000 0.194 196 E C 1.607 178.322 176.600 0.191 0.000 0.994 196 E CA 1.464 57.940 56.400 0.126 0.000 0.801 196 E CB 0.038 29.749 29.700 0.018 0.000 0.743 196 E HN 0.433 nan 8.360 nan 0.000 0.453 197 N N -0.242 118.530 118.700 0.120 0.000 2.550 197 N HA -0.064 4.676 4.740 0.000 0.000 0.186 197 N C 1.145 176.723 175.510 0.115 0.000 1.110 197 N CA 0.782 53.909 53.050 0.129 0.000 0.912 197 N CB 0.046 38.615 38.487 0.137 0.000 0.968 197 N HN 0.326 nan 8.380 nan 0.000 0.448 198 M N -1.094 118.609 119.600 0.172 0.000 2.441 198 M HA 0.067 4.547 4.480 0.000 0.000 0.244 198 M C -0.102 176.336 176.300 0.229 0.000 1.122 198 M CA -0.253 55.148 55.300 0.168 0.000 1.041 198 M CB 0.200 32.916 32.600 0.194 0.000 1.438 198 M HN -0.022 nan 8.290 nan 0.000 0.484 199 Y N 1.499 121.909 120.300 0.182 0.000 2.717 199 Y HA -0.059 4.491 4.550 0.000 0.000 0.330 199 Y C 0.407 176.268 175.900 -0.065 0.000 1.217 199 Y CA 0.800 58.859 58.100 -0.068 0.000 1.506 199 Y CB 0.474 38.873 38.460 -0.101 0.000 1.268 199 Y HN 0.087 nan 8.280 nan 0.000 0.561 200 L N 3.542 124.165 121.223 -0.999 0.000 2.588 200 L HA 0.229 4.569 4.340 0.000 0.000 0.194 200 L C -0.031 176.333 176.870 -0.844 0.000 1.070 200 L CA 0.208 54.651 54.840 -0.662 0.000 0.852 200 L CB 0.214 42.130 42.059 -0.239 0.000 1.199 200 L HN 0.751 nan 8.230 nan 0.000 0.486 201 Q N -1.701 117.527 119.800 -0.953 0.000 2.907 201 Q HA 0.278 4.618 4.340 0.000 0.000 0.310 201 Q C -2.017 173.872 176.000 -0.185 0.000 0.861 201 Q CA -0.922 54.608 55.803 -0.456 0.000 0.769 201 Q CB 1.471 30.083 28.738 -0.209 0.000 1.465 201 Q HN -0.221 nan 8.270 nan 0.000 0.449 202 D N 0.706 121.111 120.400 0.009 0.000 2.163 202 D HA 0.547 5.187 4.640 0.000 0.000 0.248 202 D C -0.240 176.069 176.300 0.015 0.000 1.035 202 D CA -0.381 53.657 54.000 0.063 0.000 0.872 202 D CB 1.472 42.328 40.800 0.094 0.000 1.183 202 D HN 0.437 nan 8.370 nan 0.000 0.445 203 L N 1.069 122.305 121.223 0.022 0.000 2.543 203 L HA 0.168 4.508 4.340 0.000 0.000 0.231 203 L C 1.409 178.279 176.870 -0.000 0.000 1.194 203 L CA -0.728 54.111 54.840 -0.002 0.000 0.823 203 L CB 0.402 42.458 42.059 -0.004 0.000 1.374 203 L HN 0.238 nan 8.230 nan 0.000 0.507 204 D N 0.303 120.695 120.400 -0.015 0.000 2.158 204 D HA -0.165 4.475 4.640 0.000 0.000 0.197 204 D C 1.178 177.477 176.300 -0.001 0.000 0.995 204 D CA 1.499 55.491 54.000 -0.013 0.000 0.846 204 D CB -0.359 40.426 40.800 -0.025 0.000 0.941 204 D HN 0.545 nan 8.370 nan 0.000 0.456 205 N N -1.015 117.688 118.700 0.004 0.000 2.295 205 N HA 0.057 4.797 4.740 0.000 0.000 0.221 205 N C -0.215 175.313 175.510 0.031 0.000 1.129 205 N CA 0.018 53.077 53.050 0.014 0.000 0.836 205 N CB 0.664 39.158 38.487 0.011 0.000 1.040 205 N HN -0.214 nan 8.380 nan 0.000 0.494 206 S N -2.413 113.308 115.700 0.035 0.000 2.765 206 S HA -0.174 4.296 4.470 0.000 0.000 0.266 206 S C 0.044 174.690 174.600 0.077 0.000 1.302 206 S CA 1.060 59.290 58.200 0.051 0.000 1.274 206 S CB -2.149 61.079 63.200 0.047 0.000 1.559 206 S HN 0.629 nan 8.310 nan 0.000 0.658 207 T N 3.525 118.127 114.554 0.080 0.000 2.902 207 T HA 0.184 4.534 4.350 0.000 0.000 0.301 207 T C 0.399 175.183 174.700 0.140 0.000 1.012 207 T CA 0.358 62.530 62.100 0.120 0.000 1.151 207 T CB 0.391 69.323 68.868 0.106 0.000 0.946 207 T HN 0.243 nan 8.240 nan 0.000 0.542 208 K N 2.452 122.974 120.400 0.204 0.000 2.234 208 K HA 0.410 4.730 4.320 0.000 0.000 0.282 208 K C -0.558 176.172 176.600 0.216 0.000 1.039 208 K CA -0.805 55.613 56.287 0.219 0.000 0.928 208 K CB 0.904 33.567 32.500 0.273 0.000 1.039 208 K HN 0.262 nan 8.250 nan 0.000 0.470 209 L N 4.139 125.384 121.223 0.036 0.000 2.287 209 L HA 0.352 4.692 4.340 0.000 0.000 0.287 209 L C -1.653 175.150 176.870 -0.111 0.000 1.022 209 L CA -0.322 54.567 54.840 0.082 0.000 0.814 209 L CB 0.435 42.533 42.059 0.064 0.000 1.217 209 L HN 0.454 nan 8.230 nan 0.000 0.420 210 Y N 4.172 124.643 120.300 0.285 0.000 2.331 210 Y HA 0.809 5.359 4.550 0.000 0.000 0.334 210 Y C 0.634 176.599 175.900 0.108 0.000 0.960 210 Y CA -0.465 57.777 58.100 0.237 0.000 1.130 210 Y CB 2.147 40.826 38.460 0.364 0.000 1.164 210 Y HN 0.754 nan 8.280 nan 0.000 0.458 211 G N 1.958 110.839 108.800 0.135 0.000 2.645 211 G HA2 0.631 4.591 3.960 0.000 0.000 0.292 211 G HA3 0.631 4.591 3.960 0.000 0.000 0.292 211 G C -2.193 172.652 174.900 -0.092 0.000 1.415 211 G CA -1.065 43.932 45.100 -0.173 0.000 0.785 211 G HN 0.328 nan 8.290 nan 0.000 0.483 212 K N 0.055 120.320 120.400 -0.225 0.000 2.535 212 K HA 0.652 4.972 4.320 0.000 0.000 0.251 212 K C 0.023 176.679 176.600 0.093 0.000 0.942 212 K CA -0.365 55.895 56.287 -0.046 0.000 0.798 212 K CB 1.598 34.007 32.500 -0.151 0.000 1.267 212 K HN 0.887 nan 8.250 nan 0.000 0.434 213 T N -0.259 114.439 114.554 0.241 0.000 2.902 213 T HA 0.848 5.198 4.350 0.000 0.000 0.280 213 T C 0.260 175.087 174.700 0.211 0.000 0.992 213 T CA -0.583 61.709 62.100 0.320 0.000 1.015 213 T CB 1.552 70.585 68.868 0.276 0.000 1.044 213 T HN 0.637 nan 8.240 nan 0.000 0.520 214 G N -0.720 108.254 108.800 0.289 0.000 2.766 214 G HA2 0.728 4.688 3.960 0.000 0.000 0.297 214 G HA3 0.728 4.688 3.960 0.000 0.000 0.297 214 G C -1.417 173.697 174.900 0.357 0.000 1.431 214 G CA -0.473 44.798 45.100 0.286 0.000 1.042 214 G HN 1.140 nan 8.290 nan 0.000 0.542 215 A N 0.006 122.981 122.820 0.259 0.000 2.612 215 A HA 1.075 5.395 4.320 0.000 0.000 0.293 215 A C -0.157 177.485 177.584 0.096 0.000 1.075 215 A CA -0.036 52.099 52.037 0.162 0.000 0.680 215 A CB 1.804 20.848 19.000 0.074 0.000 1.279 215 A HN 2.431 nan 8.150 nan 0.000 0.411 216 G N -0.617 108.176 108.800 -0.011 0.000 2.466 216 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 216 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 216 G C -1.342 173.476 174.900 -0.137 0.000 1.460 216 G CA -0.649 44.429 45.100 -0.036 0.000 0.791 216 G HN 0.613 nan 8.290 nan 0.000 0.505 220 A N 2.449 125.315 122.820 0.077 0.000 2.546 220 A HA 0.438 4.758 4.320 0.000 0.000 0.243 220 A C 0.982 178.587 177.584 0.035 0.000 1.063 220 A CA 0.828 52.894 52.037 0.048 0.000 0.757 220 A CB -0.817 18.198 19.000 0.026 0.000 0.991 220 A HN 1.157 nan 8.150 nan 0.000 0.503 221 N N -0.215 118.497 118.700 0.021 0.000 2.753 221 N HA -0.180 4.560 4.740 0.000 0.000 0.251 221 N C -0.038 175.480 175.510 0.014 0.000 1.097 221 N CA 1.457 54.512 53.050 0.009 0.000 0.786 221 N CB -0.761 37.730 38.487 0.007 0.000 1.137 221 N HN 0.780 nan 8.380 nan 0.000 0.566 222 R N -1.203 119.315 120.500 0.030 0.000 2.869 222 R HA 0.428 4.768 4.340 0.000 0.000 0.263 222 R C 0.974 177.306 176.300 0.054 0.000 1.066 222 R CA -0.004 56.119 56.100 0.038 0.000 0.960 222 R CB 0.516 30.847 30.300 0.051 0.000 1.221 222 R HN 0.146 nan 8.270 nan 0.000 0.474 223 T N -2.151 112.440 114.554 0.062 0.000 3.065 223 T HA 0.231 4.581 4.350 0.000 0.000 0.252 223 T C 1.173 175.998 174.700 0.209 0.000 1.099 223 T CA -0.028 62.125 62.100 0.089 0.000 1.063 223 T CB -0.023 68.877 68.868 0.053 0.000 0.948 223 T HN 0.234 nan 8.240 nan 0.000 0.506 224 L N 1.627 122.949 121.223 0.164 0.000 2.483 224 L HA 0.250 4.590 4.340 0.000 0.000 0.275 224 L C 0.461 177.437 176.870 0.177 0.000 1.220 224 L CA -0.012 54.915 54.840 0.145 0.000 0.833 224 L CB 0.196 42.304 42.059 0.082 0.000 1.102 224 L HN 0.242 nan 8.230 nan 0.000 0.490 225 Q N 2.068 121.902 119.800 0.057 0.000 2.342 225 Q HA 0.412 4.752 4.340 0.000 0.000 0.267 225 Q C -1.125 174.836 176.000 -0.065 0.000 1.038 225 Q CA -0.851 54.892 55.803 -0.099 0.000 0.832 225 Q CB 2.239 30.858 28.738 -0.198 0.000 1.323 225 Q HN 0.520 nan 8.270 nan 0.000 0.448 226 N N 0.379 119.034 118.700 -0.074 0.000 2.361 226 N HA 0.649 5.390 4.740 0.000 0.000 0.302 226 N C -0.931 174.550 175.510 -0.048 0.000 1.074 226 N CA -0.316 52.693 53.050 -0.069 0.000 0.850 226 N CB 2.107 40.578 38.487 -0.027 0.000 1.228 226 N HN 0.730 nan 8.380 nan 0.000 0.491 227 G N 0.482 109.223 108.800 -0.098 0.000 2.667 227 G HA2 0.656 4.617 3.960 0.000 0.000 0.298 227 G HA3 0.656 4.617 3.960 0.000 0.000 0.298 227 G C -1.947 172.955 174.900 0.004 0.000 1.377 227 G CA -0.584 44.534 45.100 0.030 0.000 0.964 227 G HN 0.410 nan 8.290 nan 0.000 0.493 228 W N 0.182 121.574 121.300 0.154 0.000 3.033 228 W HA 0.731 5.391 4.660 0.000 0.000 0.336 228 W C -1.412 175.273 176.519 0.277 0.000 1.173 228 W CA -0.924 56.530 57.345 0.181 0.000 1.185 228 W CB 2.591 32.121 29.460 0.117 0.000 1.425 228 W HN 0.429 nan 8.180 nan 0.000 0.536 229 F N 3.459 123.649 119.950 0.401 0.000 2.787 229 F HA 0.397 4.924 4.527 0.000 0.000 0.340 229 F C -0.727 175.239 175.800 0.277 0.000 1.232 229 F CA -0.959 57.220 58.000 0.298 0.000 1.051 229 F CB 0.989 40.172 39.000 0.305 0.000 1.330 229 F HN 0.480 nan 8.300 nan 0.000 0.522 230 E N 4.353 124.201 120.200 -0.587 0.000 2.429 230 E HA 0.913 5.263 4.350 0.000 0.000 0.276 230 E C -0.761 175.041 176.600 -1.329 0.000 0.953 230 E CA -1.016 54.825 56.400 -0.930 0.000 0.787 230 E CB 2.537 31.936 29.700 -0.502 0.000 1.307 230 E HN 0.901 nan 8.360 nan 0.000 0.458 231 G N 0.247 107.955 108.800 -1.820 0.000 2.513 231 G HA2 0.298 4.259 3.960 0.000 0.000 0.182 231 G HA3 0.298 4.259 3.960 0.000 0.000 0.182 231 G C -1.794 172.287 174.900 -1.365 0.000 1.190 231 G CA -0.716 43.506 45.100 -1.464 0.000 0.987 231 G HN 0.358 nan 8.290 nan 0.000 0.479 232 F N 0.531 120.449 119.950 -0.053 0.000 2.593 232 F HA 0.828 5.355 4.527 0.000 0.000 0.320 232 F C 0.357 176.452 175.800 0.492 0.000 1.060 232 F CA -1.019 57.087 58.000 0.177 0.000 0.940 232 F CB 2.199 41.198 39.000 -0.002 0.000 1.268 232 F HN 0.586 nan 8.300 nan 0.000 0.475 233 I N 0.189 121.148 120.570 0.647 0.000 2.582 233 I HA 0.698 4.868 4.170 0.000 0.000 0.292 233 I C -1.495 174.917 176.117 0.492 0.000 1.066 233 I CA -0.846 60.782 61.300 0.546 0.000 1.053 233 I CB 2.498 40.727 38.000 0.381 0.000 1.241 233 I HN 0.475 nan 8.210 nan 0.000 0.421 234 I N 4.129 124.963 120.570 0.440 0.000 2.411 234 I HA 0.274 4.444 4.170 0.000 0.000 0.284 234 I C 0.412 176.704 176.117 0.291 0.000 1.012 234 I CA -0.430 61.070 61.300 0.334 0.000 1.119 234 I CB 1.842 40.011 38.000 0.280 0.000 1.261 234 I HN 0.755 nan 8.210 nan 0.000 0.448 235 S N 4.413 120.301 115.700 0.312 0.000 2.576 235 S HA 0.043 4.513 4.470 0.000 0.000 0.272 235 S C 1.326 176.031 174.600 0.175 0.000 1.352 235 S CA -0.032 58.317 58.200 0.248 0.000 1.021 235 S CB 0.893 64.278 63.200 0.308 0.000 0.887 235 S HN 0.746 nan 8.310 nan 0.000 0.542 236 K N 1.203 121.682 120.400 0.131 0.000 2.211 236 K HA -0.097 4.224 4.320 0.000 0.000 0.204 236 K C 2.070 178.723 176.600 0.087 0.000 1.047 236 K CA 1.634 57.978 56.287 0.095 0.000 0.935 236 K CB -0.365 32.178 32.500 0.071 0.000 0.728 236 K HN 0.697 nan 8.250 nan 0.000 0.452 237 S N -1.329 114.434 115.700 0.105 0.000 2.481 237 S HA 0.038 4.508 4.470 0.000 0.000 0.231 237 S C 1.450 176.107 174.600 0.095 0.000 0.996 237 S CA 0.783 59.039 58.200 0.094 0.000 0.942 237 S CB 0.085 63.348 63.200 0.105 0.000 0.768 237 S HN 0.524 nan 8.310 nan 0.000 0.520 238 G N -0.016 108.852 108.800 0.114 0.000 2.179 238 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 238 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 238 G C -0.042 174.899 174.900 0.067 0.000 0.990 238 G CA 0.064 45.209 45.100 0.075 0.000 0.646 238 G HN 0.752 nan 8.290 nan 0.000 0.517 239 H N 1.696 120.786 119.070 0.034 0.000 2.886 239 H HA 0.556 5.112 4.556 0.000 0.000 0.329 239 H C 0.610 175.906 175.328 -0.053 0.000 1.044 239 H CA 0.768 56.785 56.048 -0.051 0.000 1.456 239 H CB 0.480 30.216 29.762 -0.043 0.000 1.464 239 H HN 0.285 nan 8.280 nan 0.000 0.573 240 K N 4.270 124.424 120.400 -0.409 0.000 2.164 240 K HA 0.339 4.659 4.320 0.000 0.000 0.258 240 K C -1.238 175.202 176.600 -0.267 0.000 0.951 240 K CA -0.625 55.560 56.287 -0.169 0.000 0.844 240 K CB 1.516 33.917 32.500 -0.165 0.000 1.099 240 K HN 0.476 nan 8.250 nan 0.000 0.435 241 Y N -0.639 119.768 120.300 0.179 0.000 2.609 241 Y HA 0.438 4.989 4.550 0.000 0.000 0.342 241 Y C -0.376 175.683 175.900 0.265 0.000 1.058 241 Y CA -1.277 56.957 58.100 0.225 0.000 1.055 241 Y CB 1.629 40.245 38.460 0.261 0.000 1.292 241 Y HN 0.283 nan 8.280 nan 0.000 0.476 242 V N 0.050 120.196 119.914 0.387 0.000 2.769 242 V HA 0.910 5.030 4.120 0.000 0.000 0.312 242 V C -1.132 175.062 176.094 0.167 0.000 1.061 242 V CA -1.123 61.274 62.300 0.161 0.000 0.931 242 V CB 1.799 33.628 31.823 0.011 0.000 1.010 242 V HN 0.763 nan 8.190 nan 0.000 0.433 243 F N 1.393 121.278 119.950 -0.109 0.000 2.645 243 F HA 0.966 5.493 4.527 0.000 0.000 0.310 243 F C -1.463 174.198 175.800 -0.231 0.000 1.102 243 F CA -1.260 56.633 58.000 -0.179 0.000 0.952 243 F CB 1.815 40.740 39.000 -0.125 0.000 1.326 243 F HN 0.459 nan 8.300 nan 0.000 0.456 244 V N 1.612 121.446 119.914 -0.133 0.000 2.668 244 V HA 0.603 4.723 4.120 0.000 0.000 0.304 244 V C -1.093 175.074 176.094 0.121 0.000 1.071 244 V CA -0.598 61.680 62.300 -0.037 0.000 0.894 244 V CB 1.676 33.498 31.823 -0.001 0.000 1.008 244 V HN 1.005 nan 8.190 nan 0.000 0.425 245 S N 3.237 119.175 115.700 0.397 0.000 2.552 245 S HA 0.908 5.378 4.470 0.000 0.000 0.314 245 S C -0.438 174.402 174.600 0.399 0.000 1.099 245 S CA 0.242 58.788 58.200 0.577 0.000 1.070 245 S CB 1.181 64.870 63.200 0.815 0.000 0.998 245 S HN 1.363 nan 8.310 nan 0.000 0.474 246 A N 3.503 126.450 122.820 0.212 0.000 2.556 246 A HA 0.922 5.242 4.320 0.000 0.000 0.294 246 A C -1.442 176.107 177.584 -0.058 0.000 1.091 246 A CA -0.829 51.167 52.037 -0.068 0.000 0.704 246 A CB 1.254 19.955 19.000 -0.497 0.000 1.300 246 A HN 1.507 nan 8.150 nan 0.000 0.406 247 L N -2.502 118.650 121.223 -0.119 0.000 2.775 247 L HA 0.957 5.297 4.340 0.000 0.000 0.263 247 L C -0.804 176.014 176.870 -0.087 0.000 1.017 247 L CA -0.369 54.455 54.840 -0.027 0.000 0.891 247 L CB 1.648 43.839 42.059 0.220 0.000 1.482 247 L HN 0.530 nan 8.230 nan 0.000 0.410 248 T N 0.103 114.631 114.554 -0.042 0.000 2.971 248 T HA 0.914 5.264 4.350 0.000 0.000 0.304 248 T C -0.378 174.327 174.700 0.008 0.000 1.038 248 T CA -0.180 61.897 62.100 -0.038 0.000 1.007 248 T CB 1.642 70.477 68.868 -0.056 0.000 1.055 248 T HN 1.306 nan 8.240 nan 0.000 0.451 249 G N 1.575 110.386 108.800 0.019 0.000 2.356 249 G HA2 0.398 4.358 3.960 0.000 0.000 0.294 249 G HA3 0.398 4.358 3.960 0.000 0.000 0.294 249 G C -1.774 173.155 174.900 0.047 0.000 1.423 249 G CA -1.004 44.118 45.100 0.037 0.000 0.806 249 G HN 0.622 nan 8.290 nan 0.000 0.527 250 N N 0.354 119.086 118.700 0.053 0.000 2.439 250 N HA 0.397 5.137 4.740 0.000 0.000 0.243 250 N C 0.591 176.137 175.510 0.061 0.000 1.088 250 N CA -0.249 52.841 53.050 0.067 0.000 0.940 250 N CB 0.676 39.197 38.487 0.057 0.000 1.180 250 N HN 0.293 nan 8.380 nan 0.000 0.505 251 L N 1.965 123.229 121.223 0.069 0.000 2.965 251 L HA 0.402 4.743 4.340 0.000 0.000 0.254 251 L C 1.074 177.990 176.870 0.077 0.000 1.220 251 L CA -0.410 54.462 54.840 0.054 0.000 1.023 251 L CB -0.412 41.663 42.059 0.026 0.000 1.355 251 L HN 0.667 nan 8.230 nan 0.000 0.545 252 G N 0.921 109.785 108.800 0.106 0.000 2.587 252 G HA2 -0.288 3.672 3.960 0.000 0.000 0.212 252 G HA3 -0.288 3.672 3.960 0.000 0.000 0.212 252 G C 0.495 175.515 174.900 0.200 0.000 1.327 252 G CA -0.013 45.156 45.100 0.114 0.000 0.898 252 G HN 0.276 nan 8.290 nan 0.000 0.551 253 S N -0.682 115.110 115.700 0.153 0.000 2.548 253 S HA 0.217 4.688 4.470 0.000 0.000 0.215 253 S C 0.662 175.432 174.600 0.282 0.000 0.976 253 S CA 1.087 59.395 58.200 0.180 0.000 0.908 253 S CB 0.135 63.362 63.200 0.045 0.000 0.781 253 S HN 1.018 nan 8.310 nan 0.000 0.519 254 N N 1.543 120.364 118.700 0.202 0.000 2.426 254 N HA 0.330 5.070 4.740 0.000 0.000 0.257 254 N C -1.025 174.548 175.510 0.104 0.000 1.002 254 N CA -0.664 52.473 53.050 0.145 0.000 0.942 254 N CB 0.975 39.504 38.487 0.070 0.000 1.112 254 N HN 0.200 nan 8.380 nan 0.000 0.499 255 L N 4.190 125.452 121.223 0.064 0.000 2.623 255 L HA 0.186 4.526 4.340 0.000 0.000 0.281 255 L C 0.883 177.712 176.870 -0.068 0.000 1.150 255 L CA 0.717 55.481 54.840 -0.128 0.000 0.965 255 L CB -0.439 41.516 42.059 -0.173 0.000 1.303 255 L HN 0.797 nan 8.230 nan 0.000 0.467 256 T N -2.308 112.208 114.554 -0.064 0.000 3.145 256 T HA 0.065 4.415 4.350 0.000 0.000 0.281 256 T C 1.526 176.207 174.700 -0.031 0.000 1.003 256 T CA 0.226 62.305 62.100 -0.035 0.000 0.901 256 T CB -0.067 68.788 68.868 -0.022 0.000 1.112 256 T HN 0.547 nan 8.240 nan 0.000 0.535 257 S N 2.606 118.278 115.700 -0.046 0.000 2.370 257 S HA -0.192 4.278 4.470 0.000 0.000 0.226 257 S C 2.241 176.863 174.600 0.037 0.000 1.033 257 S CA 1.542 59.733 58.200 -0.014 0.000 1.011 257 S CB -1.022 62.152 63.200 -0.043 0.000 0.852 257 S HN 0.720 nan 8.310 nan 0.000 0.457 258 S N 1.696 117.430 115.700 0.056 0.000 2.436 258 S HA 0.171 4.641 4.470 0.000 0.000 0.228 258 S C 1.835 176.466 174.600 0.051 0.000 1.014 258 S CA 0.501 58.772 58.200 0.118 0.000 0.950 258 S CB -0.810 62.489 63.200 0.165 0.000 0.784 258 S HN 0.543 nan 8.310 nan 0.000 0.504 259 I N 1.703 122.273 120.570 0.001 0.000 2.252 259 I HA -0.141 4.029 4.170 0.000 0.000 0.245 259 I C 2.799 178.871 176.117 -0.075 0.000 1.102 259 I CA 1.463 62.732 61.300 -0.051 0.000 1.385 259 I CB -0.243 37.730 38.000 -0.045 0.000 1.064 259 I HN 0.337 nan 8.210 nan 0.000 0.414 260 K N 1.268 121.638 120.400 -0.051 0.000 2.057 260 K HA -0.144 4.176 4.320 0.000 0.000 0.206 260 K C 2.237 178.790 176.600 -0.078 0.000 1.050 260 K CA 1.357 57.594 56.287 -0.084 0.000 0.935 260 K CB -0.090 32.370 32.500 -0.067 0.000 0.715 260 K HN 0.258 nan 8.250 nan 0.000 0.439 261 A N 1.666 124.511 122.820 0.042 0.000 1.908 261 A HA -0.216 4.104 4.320 0.000 0.000 0.218 261 A C 2.045 179.732 177.584 0.172 0.000 1.181 261 A CA 1.858 54.006 52.037 0.184 0.000 0.627 261 A CB -0.463 18.721 19.000 0.307 0.000 0.818 261 A HN 0.384 nan 8.150 nan 0.000 0.445 262 K N -0.118 120.276 120.400 -0.010 0.000 2.025 262 K HA -0.156 4.164 4.320 0.000 0.000 0.207 262 K C 2.194 178.610 176.600 -0.307 0.000 1.049 262 K CA 1.648 57.683 56.287 -0.419 0.000 0.933 262 K CB -0.207 31.806 32.500 -0.812 0.000 0.714 262 K HN 0.429 nan 8.250 nan 0.000 0.438 263 K N 0.416 120.679 120.400 -0.228 0.000 2.063 263 K HA -0.170 4.150 4.320 0.000 0.000 0.208 263 K C 1.678 178.160 176.600 -0.197 0.000 1.048 263 K CA 1.808 57.973 56.287 -0.203 0.000 0.928 263 K CB -0.060 32.333 32.500 -0.178 0.000 0.713 263 K HN 0.140 nan 8.250 nan 0.000 0.442 264 N N 0.765 119.336 118.700 -0.215 0.000 2.166 264 N HA -0.130 4.610 4.740 0.000 0.000 0.186 264 N C 1.630 177.031 175.510 -0.182 0.000 1.019 264 N CA 1.358 54.231 53.050 -0.295 0.000 0.856 264 N CB -0.442 37.703 38.487 -0.569 0.000 0.993 264 N HN 0.322 nan 8.380 nan 0.000 0.426 265 A N 1.082 123.915 122.820 0.021 0.000 1.877 265 A HA -0.050 4.271 4.320 0.000 0.000 0.216 265 A C 2.296 179.835 177.584 -0.075 0.000 1.186 265 A CA 0.944 53.061 52.037 0.133 0.000 0.620 265 A CB -0.667 18.657 19.000 0.539 0.000 0.822 265 A HN 0.219 nan 8.150 nan 0.000 0.443 266 I N -0.535 119.981 120.570 -0.090 0.000 2.315 266 I HA -0.197 3.974 4.170 0.000 0.000 0.248 266 I C 2.511 178.538 176.117 -0.149 0.000 1.117 266 I CA 1.594 62.821 61.300 -0.122 0.000 1.404 266 I CB -0.512 37.410 38.000 -0.132 0.000 1.071 266 I HN 0.252 nan 8.210 nan 0.000 0.419 267 T N 1.163 115.612 114.554 -0.176 0.000 2.708 267 T HA -0.098 4.252 4.350 0.000 0.000 0.266 267 T C 1.926 176.501 174.700 -0.208 0.000 1.037 267 T CA 1.351 63.342 62.100 -0.182 0.000 1.146 267 T CB -0.196 68.551 68.868 -0.202 0.000 0.865 267 T HN 0.229 nan 8.240 nan 0.000 0.435 268 I N 0.693 121.090 120.570 -0.288 0.000 2.202 268 I HA -0.121 4.049 4.170 0.000 0.000 0.242 268 I C 2.263 178.226 176.117 -0.257 0.000 1.091 268 I CA 1.174 62.258 61.300 -0.361 0.000 1.368 268 I CB -0.409 37.152 38.000 -0.732 0.000 1.058 268 I HN 0.184 nan 8.210 nan 0.000 0.410 269 L N 0.442 121.535 121.223 -0.216 0.000 2.083 269 L HA -0.229 4.111 4.340 0.000 0.000 0.209 269 L C 2.297 179.098 176.870 -0.115 0.000 1.083 269 L CA 1.233 55.988 54.840 -0.140 0.000 0.752 269 L CB -0.745 41.221 42.059 -0.154 0.000 0.899 269 L HN 0.339 nan 8.230 nan 0.000 0.433 270 N N -0.674 117.958 118.700 -0.114 0.000 2.188 270 N HA -0.122 4.618 4.740 0.000 0.000 0.184 270 N C 1.830 177.290 175.510 -0.084 0.000 1.018 270 N CA 1.701 54.699 53.050 -0.087 0.000 0.858 270 N CB -0.235 38.202 38.487 -0.084 0.000 0.989 270 N HN 0.293 nan 8.380 nan 0.000 0.426 271 T N 1.793 116.285 114.554 -0.104 0.000 2.777 271 T HA 0.032 4.382 4.350 0.000 0.000 0.266 271 T C 2.085 176.738 174.700 -0.078 0.000 1.040 271 T CA 0.528 62.573 62.100 -0.093 0.000 1.141 271 T CB -0.130 68.671 68.868 -0.113 0.000 0.868 271 T HN 0.154 nan 8.240 nan 0.000 0.444 272 L N 1.047 122.218 121.223 -0.086 0.000 2.275 272 L HA -0.000 4.340 4.340 0.000 0.000 0.215 272 L C 1.094 177.927 176.870 -0.062 0.000 1.119 272 L CA 0.420 55.218 54.840 -0.069 0.000 0.790 272 L CB -0.788 41.228 42.059 -0.072 0.000 0.919 272 L HN 0.366 nan 8.230 nan 0.000 0.443 273 N N 0.213 118.876 118.700 -0.062 0.000 2.714 273 N HA -0.208 4.532 4.740 0.000 0.000 0.253 273 N C -0.535 174.950 175.510 -0.042 0.000 1.024 273 N CA 0.409 53.433 53.050 -0.044 0.000 0.726 273 N CB -1.081 37.387 38.487 -0.032 0.000 0.908 273 N HN 0.265 nan 8.380 nan 0.000 0.542 274 L N 0.000 121.180 121.223 -0.072 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 274 L CB 0.000 41.880 42.059 -0.299 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502