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 3egd_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVLLTMIARV ADGLPLAASM QEDXXXXXDL QQYQSQAKQL FRKLNEQSPT DATA SEQUENCE RCTLEAGAMT FHYIIEQGVC YLVLCEAAFP KKLAFAYLED LHSEFDEQHG DATA SEQUENCE KKVPTVSRPY SFIEFDTFIQ KTKKLYIDSR ARXXXXXXXX XXXXXXXIMV DATA SEQUENCE ANIEEVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.100 176.300 -0.334 0.000 1.140 1 M CA 0.000 55.180 55.300 -0.200 0.000 0.988 1 M CB 0.000 32.736 32.600 0.227 0.000 1.302 2 V N 0.388 120.068 119.914 -0.391 0.000 5.994 2 V HA 0.698 4.818 4.120 -0.000 0.000 0.290 2 V C -0.024 175.862 176.094 -0.346 0.000 1.597 2 V CA -0.594 61.523 62.300 -0.304 0.000 0.696 2 V CB 1.585 33.282 31.823 -0.211 0.000 1.436 2 V HN 0.643 nan 8.190 nan 0.000 0.409 3 L N 0.319 121.395 121.223 -0.245 0.000 2.303 3 L HA 1.003 5.342 4.340 -0.000 0.000 0.256 3 L C -1.277 175.508 176.870 -0.142 0.000 1.034 3 L CA -1.129 53.593 54.840 -0.196 0.000 0.832 3 L CB 2.072 44.049 42.059 -0.137 0.000 1.403 3 L HN 0.498 nan 8.230 nan 0.000 0.419 4 L N 0.274 121.459 121.223 -0.064 0.000 5.372 4 L HA 0.282 4.622 4.340 -0.000 0.000 0.240 4 L C -1.699 175.218 176.870 0.078 0.000 1.177 4 L CA 0.431 55.270 54.840 -0.002 0.000 1.049 4 L CB 0.087 42.116 42.059 -0.050 0.000 1.676 4 L HN 0.815 nan 8.230 nan 0.000 0.467 5 T N 6.325 120.961 114.554 0.137 0.000 2.841 5 T HA 0.816 5.166 4.350 -0.000 0.000 0.285 5 T C -0.351 174.469 174.700 0.200 0.000 0.991 5 T CA -0.344 61.871 62.100 0.192 0.000 0.966 5 T CB 1.530 70.549 68.868 0.251 0.000 0.962 5 T HN 0.539 nan 8.240 nan 0.000 0.438 6 M N 3.559 123.290 119.600 0.219 0.000 2.393 6 M HA 0.561 5.040 4.480 -0.000 0.000 0.299 6 M C -1.446 174.934 176.300 0.133 0.000 1.103 6 M CA -0.881 54.568 55.300 0.248 0.000 0.910 6 M CB 2.277 35.117 32.600 0.400 0.000 1.659 6 M HN 0.370 nan 8.290 nan 0.000 0.445 7 I N 2.494 122.999 120.570 -0.108 0.000 2.382 7 I HA 0.687 4.856 4.170 -0.000 0.000 0.285 7 I C -0.386 175.335 176.117 -0.659 0.000 1.007 7 I CA -0.134 60.856 61.300 -0.517 0.000 1.142 7 I CB 1.714 39.228 38.000 -0.810 0.000 1.289 7 I HN 0.750 nan 8.210 nan 0.000 0.453 8 A N 5.558 127.821 122.820 -0.928 0.000 2.454 8 A HA 0.779 5.099 4.320 -0.000 0.000 0.302 8 A C -0.322 176.812 177.584 -0.750 0.000 1.079 8 A CA -0.879 50.563 52.037 -0.991 0.000 0.731 8 A CB 1.227 19.201 19.000 -1.710 0.000 1.299 8 A HN 0.607 nan 8.150 nan 0.000 0.413 9 R N 1.437 121.637 120.500 -0.501 0.000 2.401 9 R HA 0.290 4.630 4.340 -0.000 0.000 0.299 9 R C 0.737 176.854 176.300 -0.306 0.000 1.064 9 R CA -0.138 55.772 56.100 -0.318 0.000 1.000 9 R CB 0.464 30.648 30.300 -0.194 0.000 0.973 9 R HN 0.541 nan 8.270 nan 0.000 0.438 10 V N 4.784 124.558 119.914 -0.234 0.000 2.287 10 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 10 V C 2.324 178.351 176.094 -0.112 0.000 1.053 10 V CA 2.232 64.433 62.300 -0.165 0.000 1.027 10 V CB -0.927 30.831 31.823 -0.107 0.000 0.646 10 V HN 1.003 nan 8.190 nan 0.000 0.447 11 A N 1.598 124.364 122.820 -0.091 0.000 1.870 11 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 11 A C 1.897 179.442 177.584 -0.064 0.000 1.224 11 A CA 2.595 54.594 52.037 -0.064 0.000 0.650 11 A CB -0.781 18.187 19.000 -0.053 0.000 0.836 11 A HN 0.758 nan 8.150 nan 0.000 0.454 12 D N -3.354 116.998 120.400 -0.081 0.000 2.407 12 D HA 0.314 4.954 4.640 -0.000 0.000 0.208 12 D C 1.118 177.368 176.300 -0.084 0.000 1.083 12 D CA 0.951 54.909 54.000 -0.071 0.000 0.844 12 D CB -0.546 40.212 40.800 -0.068 0.000 0.967 12 D HN 1.135 nan 8.370 nan 0.000 0.506 13 G N 0.911 109.632 108.800 -0.132 0.000 2.147 13 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 13 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 13 G C -0.127 174.637 174.900 -0.228 0.000 1.005 13 G CA 0.091 45.094 45.100 -0.161 0.000 0.713 13 G HN 0.451 nan 8.290 nan 0.000 0.515 14 L N 1.618 122.700 121.223 -0.236 0.000 2.477 14 L HA 0.513 4.853 4.340 -0.000 0.000 0.272 14 L C -1.697 174.952 176.870 -0.369 0.000 1.157 14 L CA -1.585 53.109 54.840 -0.243 0.000 0.889 14 L CB 0.297 42.245 42.059 -0.184 0.000 1.158 14 L HN -0.040 nan 8.230 nan 0.000 0.473 15 P HA 0.103 nan 4.420 nan 0.000 0.271 15 P C 0.049 176.991 177.300 -0.597 0.000 1.216 15 P CA 0.169 62.897 63.100 -0.619 0.000 0.771 15 P CB 0.742 31.895 31.700 -0.911 0.000 0.864 16 L N 1.791 122.765 121.223 -0.417 0.000 2.600 16 L HA 0.506 4.846 4.340 -0.000 0.000 0.213 16 L C 0.761 177.704 176.870 0.121 0.000 1.045 16 L CA 0.295 55.083 54.840 -0.088 0.000 0.863 16 L CB 0.144 42.179 42.059 -0.040 0.000 1.189 16 L HN 0.359 nan 8.230 nan 0.000 0.484 17 A N -0.289 122.575 122.820 0.074 0.000 2.594 17 A HA 0.838 5.158 4.320 -0.000 0.000 0.296 17 A C -1.485 176.291 177.584 0.321 0.000 1.061 17 A CA 0.136 52.365 52.037 0.321 0.000 0.689 17 A CB 1.443 20.629 19.000 0.309 0.000 1.280 17 A HN 0.075 nan 8.150 nan 0.000 0.406 18 A N 0.044 123.086 122.820 0.370 0.000 2.568 18 A HA 1.008 5.328 4.320 -0.000 0.000 0.291 18 A C -0.470 177.228 177.584 0.191 0.000 1.159 18 A CA -0.007 52.198 52.037 0.279 0.000 0.679 18 A CB 1.162 20.355 19.000 0.322 0.000 1.285 18 A HN 2.419 nan 8.150 nan 0.000 0.428 19 S N -0.556 115.232 115.700 0.146 0.000 2.582 19 S HA 0.652 5.122 4.470 -0.000 0.000 0.287 19 S C -1.443 173.198 174.600 0.068 0.000 1.146 19 S CA -0.338 57.922 58.200 0.100 0.000 0.941 19 S CB 0.300 63.573 63.200 0.121 0.000 1.115 19 S HN 0.778 nan 8.310 nan 0.000 0.458 20 M N 3.208 122.828 119.600 0.033 0.000 2.470 20 M HA 0.503 4.983 4.480 -0.000 0.000 0.285 20 M C -1.654 174.644 176.300 -0.003 0.000 1.213 20 M CA -0.296 55.012 55.300 0.013 0.000 0.901 20 M CB 2.727 35.338 32.600 0.018 0.000 1.718 20 M HN 0.646 nan 8.290 nan 0.000 0.469 21 Q N 1.451 121.240 119.800 -0.018 0.000 2.275 21 Q HA 0.354 4.694 4.340 -0.000 0.000 0.258 21 Q C -0.664 175.317 176.000 -0.031 0.000 0.960 21 Q CA -0.522 55.268 55.803 -0.023 0.000 0.801 21 Q CB 2.916 31.638 28.738 -0.027 0.000 1.302 21 Q HN 0.654 nan 8.270 nan 0.000 0.433 22 E N 1.442 121.628 120.200 -0.024 0.000 2.156 22 E HA 0.011 4.361 4.350 -0.000 0.000 0.225 22 E C -0.170 176.414 176.600 -0.026 0.000 0.906 22 E CA -0.111 56.274 56.400 -0.025 0.000 0.988 22 E CB 0.308 29.999 29.700 -0.015 0.000 1.151 22 E HN 0.574 nan 8.360 nan 0.000 0.504 30 L N 1.776 123.058 121.223 0.097 0.000 2.042 30 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 30 L C 2.636 179.585 176.870 0.133 0.000 1.076 30 L CA 2.066 56.969 54.840 0.105 0.000 0.749 30 L CB -0.533 41.560 42.059 0.056 0.000 0.893 30 L HN 0.475 nan 8.230 nan 0.000 0.432 31 Q N -0.091 119.766 119.800 0.094 0.000 2.082 31 Q HA -0.351 3.989 4.340 -0.000 0.000 0.211 31 Q C 2.053 178.090 176.000 0.063 0.000 1.002 31 Q CA 2.689 58.533 55.803 0.069 0.000 0.868 31 Q CB -0.879 27.886 28.738 0.044 0.000 0.931 31 Q HN 0.784 nan 8.270 nan 0.000 0.414 32 Q N -0.689 119.146 119.800 0.059 0.000 1.990 32 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 32 Q C 2.050 178.019 176.000 -0.052 0.000 0.980 32 Q CA 1.487 57.265 55.803 -0.043 0.000 0.832 32 Q CB -0.216 28.435 28.738 -0.146 0.000 0.897 32 Q HN 0.541 nan 8.270 nan 0.000 0.427 33 Y N 0.821 121.171 120.300 0.084 0.000 2.384 33 Y HA -0.209 4.341 4.550 -0.000 0.000 0.289 33 Y C 2.393 178.390 175.900 0.162 0.000 1.152 33 Y CA 1.379 59.584 58.100 0.175 0.000 1.258 33 Y CB -0.147 38.382 38.460 0.113 0.000 0.979 33 Y HN 0.316 nan 8.280 nan 0.000 0.549 34 Q N -0.064 119.863 119.800 0.212 0.000 2.083 34 Q HA -0.174 4.165 4.340 -0.000 0.000 0.198 34 Q C 2.497 178.537 176.000 0.067 0.000 0.969 34 Q CA 1.793 57.681 55.803 0.142 0.000 0.838 34 Q CB -0.036 28.771 28.738 0.115 0.000 0.900 34 Q HN 0.588 nan 8.270 nan 0.000 0.436 35 S N 0.237 115.956 115.700 0.033 0.000 2.348 35 S HA -0.234 4.236 4.470 -0.000 0.000 0.221 35 S C 1.854 176.411 174.600 -0.072 0.000 1.033 35 S CA 1.214 59.406 58.200 -0.015 0.000 1.010 35 S CB -0.572 62.613 63.200 -0.025 0.000 0.891 35 S HN 0.394 nan 8.310 nan 0.000 0.442 36 Q N 1.651 121.396 119.800 -0.091 0.000 2.077 36 Q HA -0.144 4.195 4.340 -0.000 0.000 0.206 36 Q C 2.676 178.486 176.000 -0.318 0.000 0.989 36 Q CA 1.667 57.355 55.803 -0.191 0.000 0.853 36 Q CB -0.741 27.884 28.738 -0.189 0.000 0.907 36 Q HN 0.768 nan 8.270 nan 0.000 0.418 37 A N 1.654 124.315 122.820 -0.264 0.000 1.883 37 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 37 A C 1.957 179.173 177.584 -0.614 0.000 1.186 37 A CA 1.743 53.508 52.037 -0.453 0.000 0.624 37 A CB -0.399 18.510 19.000 -0.151 0.000 0.822 37 A HN 0.223 nan 8.150 nan 0.000 0.444 38 K N -0.794 119.446 120.400 -0.266 0.000 2.211 38 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 38 K C 2.204 178.739 176.600 -0.110 0.000 1.050 38 K CA 1.067 57.297 56.287 -0.096 0.000 0.945 38 K CB -0.097 32.419 32.500 0.027 0.000 0.732 38 K HN 0.462 nan 8.250 nan 0.000 0.451 39 Q N 0.806 120.503 119.800 -0.171 0.000 2.046 39 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 39 Q C 2.246 178.144 176.000 -0.171 0.000 0.975 39 Q CA 0.974 56.692 55.803 -0.142 0.000 0.836 39 Q CB -0.513 28.132 28.738 -0.154 0.000 0.896 39 Q HN 0.203 nan 8.270 nan 0.000 0.428 40 L N 0.445 121.488 121.223 -0.301 0.000 1.990 40 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 40 L C 2.246 179.005 176.870 -0.184 0.000 1.072 40 L CA 1.724 56.373 54.840 -0.318 0.000 0.755 40 L CB -0.985 40.764 42.059 -0.517 0.000 0.889 40 L HN 0.155 nan 8.230 nan 0.000 0.432 41 F N -0.540 119.296 119.950 -0.191 0.000 2.115 41 F HA -0.354 4.173 4.527 -0.000 0.000 0.300 41 F C 2.797 178.510 175.800 -0.145 0.000 1.092 41 F CA 1.369 59.259 58.000 -0.183 0.000 1.245 41 F CB -0.368 38.538 39.000 -0.156 0.000 0.995 41 F HN 0.163 nan 8.300 nan 0.000 0.481 42 R N 1.032 121.578 120.500 0.077 0.000 2.080 42 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 42 R C 2.248 178.540 176.300 -0.013 0.000 1.137 42 R CA 1.537 57.645 56.100 0.014 0.000 0.943 42 R CB -0.100 30.196 30.300 -0.006 0.000 0.846 42 R HN 0.017 nan 8.270 nan 0.000 0.431 43 K N 0.818 121.197 120.400 -0.035 0.000 2.063 43 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 43 K C 0.986 177.564 176.600 -0.037 0.000 1.048 43 K CA 0.675 56.938 56.287 -0.041 0.000 0.928 43 K CB -0.658 31.806 32.500 -0.059 0.000 0.713 43 K HN 0.281 nan 8.250 nan 0.000 0.442 44 L N 2.827 124.020 121.223 -0.049 0.000 2.525 44 L HA -0.127 4.213 4.340 -0.000 0.000 0.278 44 L C 0.488 177.337 176.870 -0.035 0.000 1.218 44 L CA 0.113 54.919 54.840 -0.056 0.000 0.878 44 L CB -0.151 41.845 42.059 -0.106 0.000 1.127 44 L HN 0.370 nan 8.230 nan 0.000 0.492 45 N N 0.219 118.907 118.700 -0.020 0.000 3.316 45 N HA 0.148 4.888 4.740 -0.000 0.000 0.300 45 N C 0.072 175.581 175.510 -0.001 0.000 1.567 45 N CA -0.875 52.167 53.050 -0.014 0.000 0.821 45 N CB 0.309 38.790 38.487 -0.010 0.000 1.748 45 N HN 0.412 nan 8.380 nan 0.000 0.603 46 E N -0.740 119.460 120.200 -0.000 0.000 2.463 46 E HA -0.198 4.152 4.350 -0.000 0.000 0.201 46 E C 0.439 177.050 176.600 0.018 0.000 1.045 46 E CA 1.220 57.625 56.400 0.008 0.000 0.872 46 E CB -0.230 29.472 29.700 0.004 0.000 0.797 46 E HN 0.710 nan 8.360 nan 0.000 0.538 47 Q N 0.380 120.191 119.800 0.020 0.000 2.350 47 Q HA 0.128 4.467 4.340 -0.000 0.000 0.225 47 Q C 0.215 176.240 176.000 0.041 0.000 0.878 47 Q CA -0.152 55.667 55.803 0.026 0.000 0.935 47 Q CB 0.838 29.588 28.738 0.019 0.000 1.099 47 Q HN 0.057 nan 8.270 nan 0.000 0.527 48 S N 2.349 118.078 115.700 0.048 0.000 2.576 48 S HA 0.125 4.595 4.470 -0.000 0.000 0.272 48 S C -2.285 172.387 174.600 0.119 0.000 1.352 48 S CA -0.789 57.459 58.200 0.081 0.000 1.021 48 S CB 0.140 63.387 63.200 0.077 0.000 0.887 48 S HN 0.070 nan 8.310 nan 0.000 0.542 49 P HA 0.102 nan 4.420 nan 0.000 0.268 49 P C 0.896 178.329 177.300 0.222 0.000 1.204 49 P CA -0.080 63.108 63.100 0.147 0.000 0.768 49 P CB 0.315 32.087 31.700 0.119 0.000 0.842 50 T N 0.398 115.045 114.554 0.155 0.000 3.118 50 T HA 0.072 4.422 4.350 -0.000 0.000 0.260 50 T C 0.596 175.404 174.700 0.180 0.000 1.139 50 T CA 0.367 62.578 62.100 0.185 0.000 1.085 50 T CB -0.079 68.858 68.868 0.115 0.000 0.934 50 T HN 0.256 nan 8.240 nan 0.000 0.518 51 R N -0.193 120.346 120.500 0.064 0.000 2.510 51 R HA 0.636 4.976 4.340 -0.000 0.000 0.287 51 R C -1.693 174.503 176.300 -0.174 0.000 1.084 51 R CA -0.542 55.556 56.100 -0.003 0.000 0.934 51 R CB 1.209 31.535 30.300 0.044 0.000 1.201 51 R HN 0.246 nan 8.270 nan 0.000 0.431 52 C N 0.825 119.858 119.300 -0.445 0.000 3.239 52 C HA 0.733 5.193 4.460 -0.000 0.000 0.317 52 C C -0.865 174.049 174.990 -0.126 0.000 1.310 52 C CA -0.026 58.766 59.018 -0.377 0.000 1.371 52 C CB 2.668 30.052 27.740 -0.594 0.000 1.714 52 C HN 0.854 nan 8.230 nan 0.000 0.473 53 T N 4.375 118.938 114.554 0.016 0.000 2.965 53 T HA 0.487 4.837 4.350 -0.000 0.000 0.306 53 T C -0.856 173.839 174.700 -0.009 0.000 0.991 53 T CA -0.167 61.943 62.100 0.016 0.000 1.001 53 T CB 0.629 69.600 68.868 0.172 0.000 0.984 53 T HN 0.566 nan 8.240 nan 0.000 0.446 54 L N 2.519 123.748 121.223 0.010 0.000 2.360 54 L HA 0.580 4.920 4.340 -0.000 0.000 0.271 54 L C 0.501 177.426 176.870 0.091 0.000 1.057 54 L CA -0.922 53.960 54.840 0.069 0.000 0.803 54 L CB 1.170 43.283 42.059 0.091 0.000 1.207 54 L HN 0.496 nan 8.230 nan 0.000 0.445 55 E N 1.623 121.878 120.200 0.091 0.000 2.092 55 E HA 0.438 4.788 4.350 -0.000 0.000 0.271 55 E C -0.552 176.126 176.600 0.130 0.000 0.919 55 E CA -0.388 56.071 56.400 0.098 0.000 0.760 55 E CB 1.787 31.528 29.700 0.068 0.000 1.106 55 E HN 0.668 nan 8.360 nan 0.000 0.408 56 A N 3.573 126.503 122.820 0.183 0.000 3.113 56 A HA 0.586 4.906 4.320 -0.000 0.000 0.307 56 A C 0.718 178.410 177.584 0.180 0.000 1.025 56 A CA 0.155 52.316 52.037 0.208 0.000 1.012 56 A CB -0.115 19.114 19.000 0.382 0.000 1.085 56 A HN 0.828 nan 8.150 nan 0.000 0.519 57 G N 0.522 109.394 108.800 0.119 0.000 2.509 57 G HA2 0.038 3.998 3.960 -0.000 0.000 0.259 57 G HA3 0.038 3.998 3.960 -0.000 0.000 0.259 57 G C 1.394 176.348 174.900 0.090 0.000 1.169 57 G CA 0.569 45.728 45.100 0.099 0.000 0.953 57 G HN 1.681 nan 8.290 nan 0.000 0.563 58 A N -0.769 122.101 122.820 0.083 0.000 2.084 58 A HA 0.181 4.500 4.320 -0.000 0.000 0.221 58 A C 1.585 179.182 177.584 0.021 0.000 1.161 58 A CA 2.597 54.663 52.037 0.048 0.000 0.653 58 A CB -0.419 18.603 19.000 0.038 0.000 0.802 58 A HN 0.716 nan 8.150 nan 0.000 0.457 59 M N -1.459 118.163 119.600 0.036 0.000 2.613 59 M HA 0.494 4.974 4.480 -0.000 0.000 0.301 59 M C -0.778 175.522 176.300 -0.000 0.000 1.205 59 M CA 0.116 55.382 55.300 -0.057 0.000 0.950 59 M CB 1.045 33.533 32.600 -0.188 0.000 1.585 59 M HN -0.028 nan 8.290 nan 0.000 0.490 60 T N 1.268 115.768 114.554 -0.090 0.000 3.483 60 T HA 0.493 4.843 4.350 -0.000 0.000 0.329 60 T C -1.042 173.555 174.700 -0.171 0.000 1.014 60 T CA -0.478 61.596 62.100 -0.043 0.000 1.056 60 T CB 0.629 69.528 68.868 0.052 0.000 1.090 60 T HN 0.255 nan 8.240 nan 0.000 0.460 61 F N 2.959 122.833 119.950 -0.127 0.000 2.399 61 F HA 0.425 4.952 4.527 -0.000 0.000 0.342 61 F C 1.247 176.838 175.800 -0.347 0.000 1.106 61 F CA -0.256 57.679 58.000 -0.107 0.000 1.196 61 F CB 0.771 39.767 39.000 -0.007 0.000 1.163 61 F HN 0.460 nan 8.300 nan 0.000 0.547 62 H N 3.336 122.496 119.070 0.151 0.000 3.013 62 H HA 0.203 4.759 4.556 -0.000 0.000 0.326 62 H C -1.288 173.966 175.328 -0.123 0.000 0.973 62 H CA -0.615 55.342 56.048 -0.151 0.000 1.369 62 H CB 1.445 30.941 29.762 -0.443 0.000 1.598 62 H HN 0.669 nan 8.280 nan 0.000 0.518 63 Y N 2.488 122.791 120.300 0.005 0.000 2.602 63 Y HA 0.699 5.248 4.550 -0.001 0.000 0.342 63 Y C -1.066 174.923 175.900 0.149 0.000 1.029 63 Y CA -1.584 56.560 58.100 0.074 0.000 1.080 63 Y CB 1.283 39.816 38.460 0.122 0.000 1.284 63 Y HN 0.404 nan 8.280 nan 0.000 0.485 64 I N 0.002 120.885 120.570 0.520 0.000 2.913 64 I HA 0.714 4.883 4.170 -0.000 0.000 0.302 64 I C -1.889 174.503 176.117 0.460 0.000 1.246 64 I CA -1.437 60.109 61.300 0.409 0.000 1.010 64 I CB 2.418 40.568 38.000 0.250 0.000 1.259 64 I HN 0.642 nan 8.210 nan 0.000 0.434 65 I N 3.604 124.371 120.570 0.328 0.000 2.436 65 I HA 0.603 4.773 4.170 -0.000 0.000 0.289 65 I C -0.844 175.327 176.117 0.091 0.000 1.010 65 I CA -0.412 61.019 61.300 0.218 0.000 1.098 65 I CB 1.773 39.890 38.000 0.194 0.000 1.266 65 I HN 0.557 nan 8.210 nan 0.000 0.434 66 E N 5.235 125.456 120.200 0.036 0.000 2.291 66 E HA 0.231 4.581 4.350 -0.000 0.000 0.276 66 E C -1.052 175.537 176.600 -0.018 0.000 0.896 66 E CA -0.820 55.528 56.400 -0.087 0.000 0.774 66 E CB 2.058 31.440 29.700 -0.530 0.000 1.227 66 E HN 0.444 nan 8.360 nan 0.000 0.413 67 Q N 0.741 120.554 119.800 0.020 0.000 2.452 67 Q HA -0.220 4.120 4.340 -0.000 0.000 0.318 67 Q C 0.630 176.643 176.000 0.022 0.000 1.386 67 Q CA 1.357 57.185 55.803 0.042 0.000 0.872 67 Q CB -1.755 27.033 28.738 0.083 0.000 1.151 67 Q HN 1.089 nan 8.270 nan 0.000 0.417 68 G N -1.784 107.018 108.800 0.003 0.000 2.233 68 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.270 68 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.270 68 G C 0.017 174.870 174.900 -0.078 0.000 1.011 68 G CA 0.275 45.358 45.100 -0.028 0.000 0.762 68 G HN 0.736 nan 8.290 nan 0.000 0.511 69 V N -0.568 119.293 119.914 -0.087 0.000 2.709 69 V HA 0.623 4.743 4.120 -0.000 0.000 0.308 69 V C 0.301 176.238 176.094 -0.262 0.000 1.062 69 V CA -0.689 61.465 62.300 -0.243 0.000 0.901 69 V CB 1.975 33.627 31.823 -0.284 0.000 1.003 69 V HN 0.576 nan 8.190 nan 0.000 0.425 70 C N 5.621 124.666 119.300 -0.426 0.000 2.329 70 C HA 0.740 5.200 4.460 -0.000 0.000 0.329 70 C C -0.895 173.866 174.990 -0.382 0.000 1.275 70 C CA -0.531 58.349 59.018 -0.230 0.000 1.726 70 C CB -0.117 27.540 27.740 -0.138 0.000 2.291 70 C HN 0.766 nan 8.230 nan 0.000 0.514 71 Y N 6.016 126.320 120.300 0.006 0.000 2.369 71 Y HA 0.618 5.168 4.550 -0.001 0.000 0.337 71 Y C 0.043 176.023 175.900 0.134 0.000 0.961 71 Y CA -0.608 57.495 58.100 0.004 0.000 1.186 71 Y CB 0.890 39.319 38.460 -0.052 0.000 1.139 71 Y HN 0.639 nan 8.280 nan 0.000 0.494 72 L N 4.004 125.386 121.223 0.264 0.000 2.330 72 L HA 0.915 5.255 4.340 -0.000 0.000 0.271 72 L C -1.237 175.774 176.870 0.235 0.000 1.013 72 L CA -0.947 54.065 54.840 0.287 0.000 0.816 72 L CB 2.021 44.239 42.059 0.265 0.000 1.287 72 L HN 0.429 nan 8.230 nan 0.000 0.435 73 V N 5.086 125.144 119.914 0.240 0.000 2.852 73 V HA 0.512 4.632 4.120 -0.000 0.000 0.300 73 V C -1.624 174.516 176.094 0.076 0.000 1.205 73 V CA -0.504 61.902 62.300 0.178 0.000 0.940 73 V CB 1.991 33.946 31.823 0.220 0.000 1.047 73 V HN 0.885 nan 8.190 nan 0.000 0.429 74 L N 7.534 128.696 121.223 -0.102 0.000 2.332 74 L HA 1.098 5.437 4.340 -0.000 0.000 0.269 74 L C -0.370 176.311 176.870 -0.315 0.000 1.016 74 L CA 0.361 54.952 54.840 -0.415 0.000 0.809 74 L CB 1.750 43.427 42.059 -0.637 0.000 1.280 74 L HN 1.249 nan 8.230 nan 0.000 0.447 75 C N -0.313 118.782 119.300 -0.342 0.000 3.034 75 C HA 0.339 4.799 4.460 -0.000 0.000 0.336 75 C C -0.836 174.047 174.990 -0.179 0.000 1.304 75 C CA -1.305 57.542 59.018 -0.284 0.000 1.197 75 C CB 0.412 27.947 27.740 -0.341 0.000 1.373 75 C HN 0.923 nan 8.230 nan 0.000 0.459 76 E N 0.823 120.947 120.200 -0.127 0.000 2.414 76 E HA 0.367 4.717 4.350 -0.000 0.000 0.263 76 E C 1.317 177.960 176.600 0.071 0.000 1.000 76 E CA 0.486 56.861 56.400 -0.042 0.000 0.914 76 E CB 1.121 30.808 29.700 -0.023 0.000 0.948 76 E HN 0.892 nan 8.360 nan 0.000 0.444 77 A N 4.109 126.970 122.820 0.068 0.000 1.915 77 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 77 A C 2.232 179.902 177.584 0.144 0.000 1.198 77 A CA 2.288 54.397 52.037 0.120 0.000 0.647 77 A CB -0.851 18.201 19.000 0.086 0.000 0.825 77 A HN 0.770 nan 8.150 nan 0.000 0.456 78 A N -1.707 121.178 122.820 0.108 0.000 2.148 78 A HA -0.012 4.308 4.320 -0.000 0.000 0.222 78 A C 0.921 178.578 177.584 0.122 0.000 1.161 78 A CA 0.870 52.964 52.037 0.094 0.000 0.662 78 A CB -0.732 18.311 19.000 0.071 0.000 0.799 78 A HN 0.589 nan 8.150 nan 0.000 0.466 79 F N 0.630 120.588 119.950 0.014 0.000 2.529 79 F HA 0.375 4.902 4.527 -0.001 0.000 0.365 79 F C -2.274 173.529 175.800 0.005 0.000 1.102 79 F CA -2.694 55.305 58.000 -0.002 0.000 1.271 79 F CB 0.437 39.422 39.000 -0.025 0.000 1.120 79 F HN -0.088 nan 8.300 nan 0.000 0.579 80 P HA -0.049 nan 4.420 nan 0.000 0.260 80 P C -0.086 176.939 177.300 -0.459 0.000 1.207 80 P CA 0.119 62.876 63.100 -0.571 0.000 0.780 80 P CB 0.295 31.625 31.700 -0.617 0.000 0.789 81 K N 5.996 126.295 120.400 -0.168 0.000 2.280 81 K HA -0.169 4.150 4.320 -0.000 0.000 0.202 81 K C 1.237 177.870 176.600 0.055 0.000 1.047 81 K CA 1.515 57.755 56.287 -0.079 0.000 0.942 81 K CB -0.441 32.186 32.500 0.212 0.000 0.739 81 K HN 0.502 nan 8.250 nan 0.000 0.457 82 K N 1.359 121.742 120.400 -0.029 0.000 2.057 82 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 82 K C 2.356 178.987 176.600 0.053 0.000 1.050 82 K CA 0.988 57.283 56.287 0.012 0.000 0.935 82 K CB -0.544 31.937 32.500 -0.032 0.000 0.715 82 K HN 0.044 nan 8.250 nan 0.000 0.439 83 L N 1.219 122.408 121.223 -0.057 0.000 2.109 83 L HA -0.049 4.290 4.340 -0.000 0.000 0.207 83 L C 2.917 179.836 176.870 0.081 0.000 1.086 83 L CA 0.916 55.778 54.840 0.037 0.000 0.760 83 L CB -0.714 41.287 42.059 -0.097 0.000 0.910 83 L HN 0.301 nan 8.230 nan 0.000 0.437 84 A N 0.612 123.460 122.820 0.047 0.000 1.884 84 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 84 A C 2.022 179.572 177.584 -0.056 0.000 1.197 84 A CA 1.975 54.029 52.037 0.028 0.000 0.637 84 A CB -0.970 17.775 19.000 -0.426 0.000 0.827 84 A HN 0.333 nan 8.150 nan 0.000 0.450 85 F N -0.097 119.847 119.950 -0.009 0.000 2.259 85 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 85 F C 2.730 178.537 175.800 0.012 0.000 1.088 85 F CA 0.699 58.713 58.000 0.024 0.000 1.358 85 F CB -0.490 38.522 39.000 0.020 0.000 1.040 85 F HN 0.259 nan 8.300 nan 0.000 0.505 86 A N -0.532 122.396 122.820 0.180 0.000 1.902 86 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 86 A C 2.074 179.654 177.584 -0.008 0.000 1.181 86 A CA 1.526 53.647 52.037 0.140 0.000 0.623 86 A CB -1.395 17.752 19.000 0.246 0.000 0.818 86 A HN 0.467 nan 8.150 nan 0.000 0.443 87 Y N 0.830 120.858 120.300 -0.452 0.000 2.181 87 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 87 Y C 1.867 177.647 175.900 -0.200 0.000 1.146 87 Y CA 1.723 59.416 58.100 -0.679 0.000 1.164 87 Y CB -0.460 37.584 38.460 -0.693 0.000 0.982 87 Y HN 0.229 nan 8.280 nan 0.000 0.515 88 L N -0.391 120.692 121.223 -0.235 0.000 2.056 88 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 88 L C 2.567 179.347 176.870 -0.150 0.000 1.078 88 L CA 1.373 56.074 54.840 -0.231 0.000 0.749 88 L CB -0.670 41.330 42.059 -0.100 0.000 0.901 88 L HN 0.101 nan 8.230 nan 0.000 0.433 89 E N 0.619 120.799 120.200 -0.033 0.000 2.058 89 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 89 E C 1.776 178.389 176.600 0.022 0.000 0.997 89 E CA 1.653 58.064 56.400 0.017 0.000 0.801 89 E CB -0.274 29.471 29.700 0.074 0.000 0.746 89 E HN 0.473 nan 8.360 nan 0.000 0.450 90 D N 0.456 120.900 120.400 0.073 0.000 2.106 90 D HA -0.164 4.476 4.640 -0.000 0.000 0.191 90 D C 2.172 178.632 176.300 0.267 0.000 0.997 90 D CA 0.928 55.040 54.000 0.186 0.000 0.834 90 D CB -0.353 40.609 40.800 0.270 0.000 0.956 90 D HN 0.121 nan 8.370 nan 0.000 0.448 91 L N -0.327 121.015 121.223 0.199 0.000 2.046 91 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 91 L C 2.398 179.468 176.870 0.333 0.000 1.077 91 L CA 1.377 56.460 54.840 0.405 0.000 0.747 91 L CB -0.632 41.555 42.059 0.214 0.000 0.896 91 L HN 0.301 nan 8.230 nan 0.000 0.432 92 H N 0.421 119.358 119.070 -0.222 0.000 2.280 92 H HA -0.240 4.316 4.556 -0.000 0.000 0.294 92 H C 2.452 177.755 175.328 -0.041 0.000 1.064 92 H CA 2.094 57.860 56.048 -0.471 0.000 1.208 92 H CB 0.062 29.403 29.762 -0.701 0.000 1.365 92 H HN 0.370 nan 8.280 nan 0.000 0.511 93 S N 0.370 115.868 115.700 -0.336 0.000 2.378 93 S HA -0.317 4.153 4.470 -0.000 0.000 0.229 93 S C 2.048 176.590 174.600 -0.096 0.000 1.052 93 S CA 1.842 59.842 58.200 -0.332 0.000 1.084 93 S CB -0.677 62.392 63.200 -0.218 0.000 0.950 93 S HN 0.597 nan 8.310 nan 0.000 0.440 94 E N 1.197 121.404 120.200 0.013 0.000 2.023 94 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 94 E C 1.724 178.372 176.600 0.081 0.000 1.003 94 E CA 1.482 57.855 56.400 -0.044 0.000 0.809 94 E CB -0.724 28.830 29.700 -0.244 0.000 0.755 94 E HN 0.495 nan 8.360 nan 0.000 0.449 95 F N 1.249 121.264 119.950 0.108 0.000 2.046 95 F HA -0.203 4.323 4.527 -0.000 0.000 0.297 95 F C 2.126 177.867 175.800 -0.098 0.000 1.123 95 F CA 2.379 60.301 58.000 -0.131 0.000 1.199 95 F CB -0.731 38.111 39.000 -0.263 0.000 0.972 95 F HN 0.194 nan 8.300 nan 0.000 0.474 96 D N -0.019 120.497 120.400 0.192 0.000 2.116 96 D HA -0.291 4.349 4.640 -0.000 0.000 0.193 96 D C 2.112 178.346 176.300 -0.110 0.000 0.998 96 D CA 1.908 55.964 54.000 0.093 0.000 0.836 96 D CB -0.419 40.520 40.800 0.231 0.000 0.951 96 D HN 0.572 nan 8.370 nan 0.000 0.449 97 E N -1.163 118.960 120.200 -0.129 0.000 2.110 97 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 97 E C 1.981 178.426 176.600 -0.259 0.000 0.988 97 E CA 0.917 57.219 56.400 -0.163 0.000 0.804 97 E CB 0.100 29.714 29.700 -0.143 0.000 0.745 97 E HN 0.270 nan 8.360 nan 0.000 0.458 98 Q N -0.721 118.846 119.800 -0.388 0.000 2.123 98 Q HA -0.034 4.306 4.340 -0.000 0.000 0.196 98 Q C 1.218 176.588 176.000 -1.050 0.000 0.958 98 Q CA 1.163 56.566 55.803 -0.667 0.000 0.841 98 Q CB 0.346 28.683 28.738 -0.669 0.000 0.915 98 Q HN 0.528 nan 8.270 nan 0.000 0.455 99 H N -2.183 116.468 119.070 -0.697 0.000 3.398 99 H HA 0.259 4.815 4.556 -0.000 0.000 0.260 99 H C 1.564 176.542 175.328 -0.583 0.000 1.189 99 H CA 0.509 56.078 56.048 -0.797 0.000 1.145 99 H CB 0.373 29.144 29.762 -1.651 0.000 1.599 99 H HN 0.236 nan 8.280 nan 0.000 0.615 100 G N 2.133 110.730 108.800 -0.340 0.000 2.545 100 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.222 100 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.222 100 G C 1.733 176.609 174.900 -0.039 0.000 1.126 100 G CA 0.728 45.768 45.100 -0.100 0.000 0.754 100 G HN 0.170 nan 8.290 nan 0.000 0.583 101 K N 0.175 120.544 120.400 -0.051 0.000 2.305 101 K HA 0.086 4.406 4.320 -0.000 0.000 0.199 101 K C 2.100 178.715 176.600 0.026 0.000 1.047 101 K CA 0.661 56.943 56.287 -0.008 0.000 0.976 101 K CB 0.073 32.563 32.500 -0.015 0.000 0.765 101 K HN 0.432 nan 8.250 nan 0.000 0.474 102 K N 1.182 121.613 120.400 0.052 0.000 2.323 102 K HA 0.037 4.357 4.320 -0.000 0.000 0.197 102 K C 1.738 178.449 176.600 0.184 0.000 1.043 102 K CA 0.156 56.519 56.287 0.127 0.000 0.997 102 K CB 0.345 32.970 32.500 0.208 0.000 0.807 102 K HN -0.240 nan 8.250 nan 0.000 0.497 103 V N 2.901 122.916 119.914 0.169 0.000 2.277 103 V HA -0.220 3.900 4.120 -0.000 0.000 0.255 103 V C -1.041 175.135 176.094 0.136 0.000 1.074 103 V CA 2.248 64.675 62.300 0.211 0.000 1.058 103 V CB -1.086 30.819 31.823 0.137 0.000 0.656 103 V HN 0.432 nan 8.190 nan 0.000 0.449 104 P HA 0.008 nan 4.420 nan 0.000 0.255 104 P C 1.019 178.336 177.300 0.029 0.000 1.301 104 P CA 1.413 64.536 63.100 0.039 0.000 0.817 104 P CB -0.075 31.640 31.700 0.025 0.000 1.259 105 T N -3.867 110.712 114.554 0.043 0.000 2.978 105 T HA 0.113 4.463 4.350 -0.000 0.000 0.248 105 T C 0.992 175.692 174.700 0.000 0.000 1.018 105 T CA 0.097 62.209 62.100 0.020 0.000 1.026 105 T CB -0.904 67.980 68.868 0.026 0.000 1.032 105 T HN -0.050 nan 8.240 nan 0.000 0.485 106 V N 2.013 121.927 119.914 0.001 0.000 3.287 106 V HA 0.573 4.693 4.120 -0.000 0.000 0.306 106 V C 0.963 177.019 176.094 -0.062 0.000 1.103 106 V CA 0.294 62.558 62.300 -0.060 0.000 1.159 106 V CB 0.960 32.704 31.823 -0.133 0.000 1.036 106 V HN 0.563 nan 8.190 nan 0.000 0.487 107 S N 0.230 115.881 115.700 -0.082 0.000 2.617 107 S HA 0.334 4.804 4.470 -0.000 0.000 0.278 107 S C 0.561 175.112 174.600 -0.081 0.000 1.082 107 S CA -0.588 57.569 58.200 -0.070 0.000 1.228 107 S CB 0.016 63.185 63.200 -0.051 0.000 1.130 107 S HN 0.784 nan 8.310 nan 0.000 0.621 108 R N 2.127 122.567 120.500 -0.099 0.000 2.500 108 R HA 0.561 4.901 4.340 -0.000 0.000 0.275 108 R C -2.923 173.306 176.300 -0.118 0.000 1.051 108 R CA -1.840 54.206 56.100 -0.089 0.000 1.088 108 R CB 0.002 30.250 30.300 -0.086 0.000 1.063 108 R HN 0.174 nan 8.270 nan 0.000 0.511 109 P HA 0.046 nan 4.420 nan 0.000 0.274 109 P C -1.015 176.229 177.300 -0.094 0.000 1.237 109 P CA -0.285 62.721 63.100 -0.157 0.000 0.793 109 P CB 0.255 31.926 31.700 -0.048 0.000 0.977 110 Y N -0.872 119.395 120.300 -0.054 0.000 3.152 110 Y HA -0.257 4.293 4.550 -0.000 0.000 0.212 110 Y C 1.480 177.308 175.900 -0.119 0.000 1.198 110 Y CA 0.560 58.639 58.100 -0.035 0.000 1.220 110 Y CB -2.767 35.694 38.460 0.002 0.000 1.326 110 Y HN 0.244 nan 8.280 nan 0.000 0.562 111 S N -1.174 114.382 115.700 -0.240 0.000 2.500 111 S HA -0.094 4.376 4.470 -0.000 0.000 0.239 111 S C 0.657 174.847 174.600 -0.684 0.000 0.989 111 S CA 1.008 58.899 58.200 -0.515 0.000 0.951 111 S CB -0.235 62.485 63.200 -0.801 0.000 0.759 111 S HN 0.516 nan 8.310 nan 0.000 0.523 112 F N 0.446 120.410 119.950 0.023 0.000 2.928 112 F HA 0.337 4.864 4.527 -0.001 0.000 0.337 112 F C 1.194 177.102 175.800 0.179 0.000 1.259 112 F CA -0.903 57.104 58.000 0.010 0.000 1.267 112 F CB -0.470 38.502 39.000 -0.047 0.000 0.986 112 F HN 0.049 nan 8.300 nan 0.000 0.507 113 I N -1.594 119.132 120.570 0.260 0.000 2.248 113 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 113 I C 1.799 178.072 176.117 0.260 0.000 1.107 113 I CA 1.704 63.156 61.300 0.253 0.000 1.373 113 I CB -0.842 37.240 38.000 0.136 0.000 1.055 113 I HN 0.191 nan 8.210 nan 0.000 0.418 114 E N 0.120 120.465 120.200 0.241 0.000 2.396 114 E HA -0.198 4.151 4.350 -0.000 0.000 0.200 114 E C 1.740 178.526 176.600 0.309 0.000 1.023 114 E CA 0.897 57.435 56.400 0.231 0.000 0.857 114 E CB -0.388 29.430 29.700 0.197 0.000 0.775 114 E HN 0.615 nan 8.360 nan 0.000 0.525 115 F N 1.496 121.614 119.950 0.280 0.000 2.641 115 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 115 F C 1.501 177.485 175.800 0.306 0.000 1.146 115 F CA 0.900 59.107 58.000 0.345 0.000 1.464 115 F CB 0.016 39.285 39.000 0.447 0.000 1.101 115 F HN -0.071 nan 8.300 nan 0.000 0.585 116 D N -0.338 120.234 120.400 0.287 0.000 2.133 116 D HA -0.218 4.422 4.640 -0.000 0.000 0.192 116 D C 2.094 178.441 176.300 0.078 0.000 1.001 116 D CA 2.185 56.293 54.000 0.179 0.000 0.844 116 D CB -0.094 40.791 40.800 0.142 0.000 0.944 116 D HN 0.264 nan 8.370 nan 0.000 0.447 117 T N -0.510 114.081 114.554 0.061 0.000 2.595 117 T HA -0.199 4.150 4.350 -0.000 0.000 0.264 117 T C 1.625 176.319 174.700 -0.011 0.000 1.058 117 T CA 1.376 63.495 62.100 0.032 0.000 1.166 117 T CB -0.853 68.049 68.868 0.057 0.000 0.863 117 T HN 0.221 nan 8.240 nan 0.000 0.415 118 F N 1.723 121.535 119.950 -0.230 0.000 2.091 118 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 118 F C 2.083 177.772 175.800 -0.185 0.000 1.103 118 F CA 0.934 58.763 58.000 -0.284 0.000 1.228 118 F CB -0.682 37.971 39.000 -0.579 0.000 0.984 118 F HN 0.118 nan 8.300 nan 0.000 0.477 119 I N 0.064 120.491 120.570 -0.238 0.000 2.145 119 I HA -0.413 3.756 4.170 -0.000 0.000 0.244 119 I C 2.377 178.472 176.117 -0.037 0.000 1.075 119 I CA 2.008 63.277 61.300 -0.053 0.000 1.332 119 I CB -0.655 37.445 38.000 0.166 0.000 1.033 119 I HN 0.308 nan 8.210 nan 0.000 0.410 120 Q N 0.540 120.315 119.800 -0.041 0.000 2.187 120 Q HA -0.181 4.159 4.340 -0.000 0.000 0.199 120 Q C 2.174 178.131 176.000 -0.071 0.000 0.957 120 Q CA 1.250 57.035 55.803 -0.029 0.000 0.857 120 Q CB -0.061 28.671 28.738 -0.009 0.000 0.929 120 Q HN 0.592 nan 8.270 nan 0.000 0.453 121 K N -0.160 120.165 120.400 -0.126 0.000 2.155 121 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 121 K C 1.719 178.225 176.600 -0.156 0.000 1.052 121 K CA 1.548 57.764 56.287 -0.119 0.000 0.948 121 K CB -0.128 32.314 32.500 -0.097 0.000 0.728 121 K HN -0.110 nan 8.250 nan 0.000 0.448 122 T N 1.329 115.708 114.554 -0.291 0.000 2.896 122 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 122 T C 1.682 176.444 174.700 0.103 0.000 1.050 122 T CA 1.128 63.120 62.100 -0.181 0.000 1.140 122 T CB -0.042 68.551 68.868 -0.458 0.000 0.877 122 T HN 0.339 nan 8.240 nan 0.000 0.457 123 K N 1.428 121.858 120.400 0.050 0.000 2.063 123 K HA -0.154 4.165 4.320 -0.000 0.000 0.208 123 K C 2.076 178.635 176.600 -0.068 0.000 1.048 123 K CA 1.359 57.607 56.287 -0.064 0.000 0.928 123 K CB -0.031 32.431 32.500 -0.064 0.000 0.713 123 K HN 0.234 nan 8.250 nan 0.000 0.442 124 K N 0.515 120.888 120.400 -0.046 0.000 2.211 124 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 124 K C 1.859 178.430 176.600 -0.048 0.000 1.050 124 K CA 0.892 57.149 56.287 -0.049 0.000 0.945 124 K CB -0.070 32.401 32.500 -0.047 0.000 0.732 124 K HN 0.228 nan 8.250 nan 0.000 0.451 125 L N 0.100 121.293 121.223 -0.050 0.000 2.633 125 L HA -0.116 4.223 4.340 -0.000 0.000 0.235 125 L C 0.866 177.519 176.870 -0.362 0.000 1.163 125 L CA 0.952 55.687 54.840 -0.174 0.000 0.859 125 L CB -0.257 41.689 42.059 -0.189 0.000 0.973 125 L HN 0.217 nan 8.230 nan 0.000 0.451 126 Y N -1.873 118.389 120.300 -0.063 0.000 2.476 126 Y HA 0.313 4.863 4.550 -0.001 0.000 0.261 126 Y C 1.026 176.934 175.900 0.014 0.000 1.077 126 Y CA -0.400 57.688 58.100 -0.021 0.000 1.240 126 Y CB 0.831 39.246 38.460 -0.074 0.000 1.317 126 Y HN -0.044 nan 8.280 nan 0.000 0.540 127 I N 1.441 122.042 120.570 0.052 0.000 2.802 127 I HA 0.253 4.422 4.170 -0.000 0.000 0.307 127 I C -0.981 175.139 176.117 0.004 0.000 1.232 127 I CA 0.054 61.361 61.300 0.011 0.000 1.060 127 I CB 0.531 38.469 38.000 -0.102 0.000 1.866 127 I HN 0.002 nan 8.210 nan 0.000 0.568 128 D N 1.205 121.619 120.400 0.024 0.000 2.342 128 D HA -0.041 4.599 4.640 -0.000 0.000 0.154 128 D C 0.920 177.215 176.300 -0.007 0.000 1.159 128 D CA -0.029 53.971 54.000 -0.001 0.000 1.206 128 D CB 0.845 41.631 40.800 -0.023 0.000 1.872 128 D HN 0.220 nan 8.370 nan 0.000 0.617 129 S N 2.562 118.264 115.700 0.004 0.000 2.488 129 S HA -0.197 4.272 4.470 -0.000 0.000 0.246 129 S C 1.242 175.829 174.600 -0.023 0.000 0.992 129 S CA 0.601 58.796 58.200 -0.008 0.000 0.963 129 S CB -0.233 62.965 63.200 -0.003 0.000 0.754 129 S HN 0.517 nan 8.310 nan 0.000 0.519 130 R N 0.754 121.239 120.500 -0.024 0.000 2.788 130 R HA 0.495 4.834 4.340 -0.000 0.000 0.264 130 R C 1.075 177.351 176.300 -0.039 0.000 1.267 130 R CA 0.468 56.552 56.100 -0.028 0.000 1.213 130 R CB -0.115 30.171 30.300 -0.023 0.000 1.256 130 R HN 0.543 nan 8.270 nan 0.000 0.556 131 A N 0.841 123.629 122.820 -0.054 0.000 1.996 131 A HA 0.068 4.388 4.320 -0.000 0.000 0.185 131 A C 0.158 177.687 177.584 -0.092 0.000 1.803 131 A CA -0.205 51.787 52.037 -0.074 0.000 1.335 131 A CB 0.177 19.120 19.000 -0.094 0.000 1.486 131 A HN 0.417 nan 8.150 nan 0.000 0.408 149 M N 1.146 120.717 119.600 -0.048 0.000 2.822 149 M HA 0.546 5.026 4.480 -0.000 0.000 0.275 149 M C -2.431 173.876 176.300 0.011 0.000 1.084 149 M CA -0.472 54.819 55.300 -0.016 0.000 0.814 149 M CB 1.986 34.580 32.600 -0.011 0.000 1.693 149 M HN 0.284 nan 8.290 nan 0.000 0.531 150 V N 2.186 122.110 119.914 0.017 0.000 2.638 150 V HA 1.006 5.126 4.120 -0.000 0.000 0.306 150 V C -0.856 175.254 176.094 0.027 0.000 1.052 150 V CA -0.270 62.048 62.300 0.030 0.000 0.885 150 V CB 1.581 33.426 31.823 0.036 0.000 0.999 150 V HN 0.960 nan 8.190 nan 0.000 0.424 151 A N 3.550 126.389 122.820 0.031 0.000 2.566 151 A HA 0.573 4.892 4.320 -0.000 0.000 0.297 151 A C -0.716 176.889 177.584 0.035 0.000 1.059 151 A CA -0.784 51.270 52.037 0.030 0.000 0.691 151 A CB 1.058 20.075 19.000 0.028 0.000 1.282 151 A HN 0.834 nan 8.150 nan 0.000 0.401 152 N N 1.921 120.640 118.700 0.031 0.000 2.427 152 N HA 0.073 4.813 4.740 -0.000 0.000 0.269 152 N C 1.369 176.894 175.510 0.025 0.000 1.235 152 N CA -0.113 52.958 53.050 0.036 0.000 0.934 152 N CB 0.798 39.303 38.487 0.030 0.000 1.121 152 N HN 0.703 nan 8.380 nan 0.000 0.480 153 I N 2.603 123.193 120.570 0.033 0.000 2.227 153 I HA -0.407 3.762 4.170 -0.000 0.000 0.250 153 I C 1.700 177.795 176.117 -0.037 0.000 1.087 153 I CA 1.617 62.907 61.300 -0.017 0.000 1.352 153 I CB 0.106 38.087 38.000 -0.032 0.000 1.043 153 I HN 0.579 nan 8.210 nan 0.000 0.425 154 E N 0.564 120.755 120.200 -0.015 0.000 2.136 154 E HA -0.348 4.002 4.350 -0.000 0.000 0.202 154 E C 1.758 178.343 176.600 -0.026 0.000 1.019 154 E CA 1.945 58.330 56.400 -0.024 0.000 0.819 154 E CB -0.581 29.114 29.700 -0.008 0.000 0.739 154 E HN 0.738 nan 8.360 nan 0.000 0.458 155 E N 0.906 121.098 120.200 -0.014 0.000 1.997 155 E HA -0.182 4.168 4.350 -0.000 0.000 0.201 155 E C 2.214 178.802 176.600 -0.021 0.000 1.011 155 E CA 2.016 58.409 56.400 -0.012 0.000 0.847 155 E CB -0.032 29.667 29.700 -0.001 0.000 0.787 155 E HN 0.034 nan 8.360 nan 0.000 0.472 156 V N 1.829 121.731 119.914 -0.020 0.000 2.252 156 V HA -0.297 3.823 4.120 -0.000 0.000 0.255 156 V C 2.093 178.158 176.094 -0.047 0.000 1.071 156 V CA 1.804 64.087 62.300 -0.027 0.000 1.050 156 V CB -0.982 30.824 31.823 -0.028 0.000 0.654 156 V HN 0.253 nan 8.190 nan 0.000 0.448 157 L N 0.000 121.183 121.223 -0.067 0.000 2.949 157 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 157 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 157 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502