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 1ibh_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDLTVKMTDL QTGKPVGTIE LSQNKYGVVF IPELADLTPG IHGFHIHQNG DATA SEQUENCE ScASSEKDGK VVLGGAAGGH YDPEHTNKHG FPWTDDNHKG DLPALFVSAN DATA SEQUENCE GLATNPVLAP RLTLKELKGH AIMIHAGGDN HSDMPKALGG GGARVAcGVI DATA SEQUENCE Q 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.986 176.000 -0.024 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 1 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 2 D N -1.026 119.358 120.400 -0.028 0.000 1.974 2 D HA 0.425 5.065 4.640 -0.000 0.000 0.164 2 D C 0.065 176.349 176.300 -0.028 0.000 1.481 2 D CA 0.582 54.565 54.000 -0.030 0.000 0.943 2 D CB -0.354 40.422 40.800 -0.041 0.000 2.977 2 D HN 1.040 nan 8.370 nan 0.000 0.214 3 L N 1.466 122.667 121.223 -0.037 0.000 2.334 3 L HA 0.694 5.034 4.340 -0.000 0.000 0.276 3 L C -0.651 176.210 176.870 -0.016 0.000 1.014 3 L CA -0.616 54.208 54.840 -0.027 0.000 0.815 3 L CB 2.370 44.408 42.059 -0.035 0.000 1.268 3 L HN 0.287 nan 8.230 nan 0.000 0.428 4 T N 2.091 116.643 114.554 -0.003 0.000 2.770 4 T HA 0.454 4.804 4.350 -0.000 0.000 0.283 4 T C -0.346 174.365 174.700 0.019 0.000 0.988 4 T CA -0.359 61.747 62.100 0.010 0.000 0.957 4 T CB 1.540 70.413 68.868 0.008 0.000 0.930 4 T HN 0.178 nan 8.240 nan 0.000 0.443 5 V N 5.487 125.423 119.914 0.038 0.000 2.357 5 V HA 0.362 4.482 4.120 -0.000 0.000 0.284 5 V C 0.110 176.231 176.094 0.045 0.000 1.018 5 V CA -1.106 61.222 62.300 0.047 0.000 0.841 5 V CB 1.266 33.137 31.823 0.080 0.000 0.991 5 V HN 0.646 nan 8.190 nan 0.000 0.437 6 K N 5.510 125.927 120.400 0.027 0.000 2.339 6 K HA 0.470 4.790 4.320 -0.000 0.000 0.286 6 K C -0.421 176.190 176.600 0.019 0.000 1.050 6 K CA -0.190 56.108 56.287 0.018 0.000 0.956 6 K CB 0.886 33.391 32.500 0.008 0.000 0.990 6 K HN 0.435 nan 8.250 nan 0.000 0.475 7 M N 1.712 121.320 119.600 0.014 0.000 2.436 7 M HA 0.348 4.828 4.480 -0.000 0.000 0.331 7 M C -0.103 176.188 176.300 -0.014 0.000 1.135 7 M CA -0.476 54.827 55.300 0.006 0.000 0.987 7 M CB 1.586 34.191 32.600 0.009 0.000 1.687 7 M HN 0.372 nan 8.290 nan 0.000 0.445 8 T N 0.659 115.200 114.554 -0.023 0.000 2.916 8 T HA 0.250 4.600 4.350 -0.000 0.000 0.298 8 T C -0.912 173.763 174.700 -0.042 0.000 1.031 8 T CA -0.683 61.399 62.100 -0.030 0.000 0.993 8 T CB 2.076 70.930 68.868 -0.024 0.000 1.045 8 T HN 0.541 nan 8.240 nan 0.000 0.454 9 D N 1.888 122.261 120.400 -0.045 0.000 2.425 9 D HA 0.123 4.763 4.640 -0.000 0.000 0.247 9 D C 1.127 177.400 176.300 -0.045 0.000 1.147 9 D CA -0.218 53.751 54.000 -0.052 0.000 0.879 9 D CB 0.777 41.548 40.800 -0.049 0.000 1.179 9 D HN 0.406 nan 8.370 nan 0.000 0.456 10 L N 2.557 123.750 121.223 -0.051 0.000 2.109 10 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 10 L C 2.322 179.172 176.870 -0.033 0.000 1.086 10 L CA 0.606 55.419 54.840 -0.045 0.000 0.760 10 L CB -0.353 41.673 42.059 -0.055 0.000 0.910 10 L HN 0.512 nan 8.230 nan 0.000 0.437 11 Q N 0.186 119.967 119.800 -0.031 0.000 2.083 11 Q HA -0.158 4.182 4.340 -0.000 0.000 0.198 11 Q C 2.245 178.233 176.000 -0.021 0.000 0.969 11 Q CA 2.352 58.142 55.803 -0.023 0.000 0.838 11 Q CB -0.006 28.721 28.738 -0.020 0.000 0.900 11 Q HN 0.587 nan 8.270 nan 0.000 0.436 12 T N -4.103 110.437 114.554 -0.024 0.000 2.976 12 T HA 0.200 4.550 4.350 -0.000 0.000 0.257 12 T C 1.436 176.124 174.700 -0.020 0.000 1.051 12 T CA 1.328 63.416 62.100 -0.021 0.000 1.141 12 T CB 0.110 68.965 68.868 -0.023 0.000 0.881 12 T HN 0.439 nan 8.240 nan 0.000 0.461 13 G N 1.511 110.297 108.800 -0.024 0.000 2.175 13 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 13 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 13 G C -0.024 174.863 174.900 -0.021 0.000 0.982 13 G CA 0.156 45.243 45.100 -0.021 0.000 0.641 13 G HN 0.711 nan 8.290 nan 0.000 0.527 14 K N 1.079 121.466 120.400 -0.023 0.000 2.118 14 K HA 0.479 4.799 4.320 -0.000 0.000 0.267 14 K C -2.549 174.036 176.600 -0.025 0.000 0.991 14 K CA -1.946 54.328 56.287 -0.021 0.000 0.916 14 K CB 1.223 33.711 32.500 -0.021 0.000 1.041 14 K HN -0.000 nan 8.250 nan 0.000 0.455 15 P HA -0.084 nan 4.420 nan 0.000 0.269 15 P C 0.287 177.570 177.300 -0.028 0.000 1.209 15 P CA -0.131 62.956 63.100 -0.021 0.000 0.776 15 P CB 0.540 32.231 31.700 -0.016 0.000 0.876 16 V N -0.609 119.286 119.914 -0.032 0.000 3.477 16 V HA 0.638 4.758 4.120 -0.000 0.000 0.297 16 V C 0.658 176.730 176.094 -0.037 0.000 1.433 16 V CA 0.548 62.822 62.300 -0.043 0.000 1.052 16 V CB -0.393 31.393 31.823 -0.062 0.000 0.895 16 V HN 0.815 nan 8.190 nan 0.000 0.438 17 G N 0.815 109.601 108.800 -0.023 0.000 2.280 17 G HA2 0.348 4.308 3.960 -0.000 0.000 0.277 17 G HA3 0.348 4.308 3.960 -0.000 0.000 0.277 17 G C -0.325 174.574 174.900 -0.001 0.000 1.288 17 G CA 0.337 45.428 45.100 -0.015 0.000 1.075 17 G HN 1.323 nan 8.290 nan 0.000 0.480 18 T N -2.170 112.389 114.554 0.010 0.000 2.865 18 T HA 0.792 5.142 4.350 -0.000 0.000 0.294 18 T C -0.756 173.974 174.700 0.051 0.000 1.119 18 T CA -0.704 61.413 62.100 0.029 0.000 1.007 18 T CB 2.140 71.023 68.868 0.025 0.000 1.225 18 T HN 1.088 nan 8.240 nan 0.000 0.515 19 I N 0.876 121.495 120.570 0.083 0.000 2.499 19 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 19 I C -0.331 175.848 176.117 0.102 0.000 1.048 19 I CA -0.758 60.621 61.300 0.133 0.000 1.062 19 I CB 2.232 40.383 38.000 0.251 0.000 1.238 19 I HN 0.804 nan 8.210 nan 0.000 0.426 20 E N 6.255 126.502 120.200 0.079 0.000 2.200 20 E HA 0.474 4.824 4.350 -0.000 0.000 0.283 20 E C -1.585 175.000 176.600 -0.024 0.000 1.015 20 E CA -0.690 55.726 56.400 0.027 0.000 0.819 20 E CB 1.133 30.846 29.700 0.022 0.000 1.081 20 E HN 0.336 nan 8.360 nan 0.000 0.397 21 L N 3.866 125.035 121.223 -0.090 0.000 2.296 21 L HA 0.388 4.728 4.340 -0.000 0.000 0.286 21 L C -0.509 176.260 176.870 -0.168 0.000 1.023 21 L CA -0.175 54.521 54.840 -0.240 0.000 0.812 21 L CB 1.606 43.498 42.059 -0.279 0.000 1.223 21 L HN 0.574 nan 8.230 nan 0.000 0.421 22 S N 1.872 117.464 115.700 -0.180 0.000 2.549 22 S HA 0.766 5.236 4.470 -0.000 0.000 0.280 22 S C -0.874 173.670 174.600 -0.093 0.000 1.109 22 S CA -0.914 57.227 58.200 -0.099 0.000 0.905 22 S CB 2.056 65.226 63.200 -0.049 0.000 1.081 22 S HN 0.443 nan 8.310 nan 0.000 0.477 23 Q N 1.677 121.442 119.800 -0.058 0.000 2.271 23 Q HA 0.638 4.978 4.340 -0.000 0.000 0.258 23 Q C -0.755 175.234 176.000 -0.020 0.000 0.936 23 Q CA -0.093 55.688 55.803 -0.038 0.000 0.909 23 Q CB 0.934 29.651 28.738 -0.035 0.000 1.253 23 Q HN 0.922 nan 8.270 nan 0.000 0.440 24 N N 0.153 118.850 118.700 -0.005 0.000 2.647 24 N HA 0.255 4.995 4.740 -0.000 0.000 0.266 24 N C -0.243 175.227 175.510 -0.067 0.000 1.373 24 N CA -0.753 52.286 53.050 -0.018 0.000 0.807 24 N CB 0.736 39.244 38.487 0.035 0.000 1.513 24 N HN 0.552 nan 8.380 nan 0.000 0.505 25 K N -0.724 119.561 120.400 -0.192 0.000 2.286 25 K HA -0.224 4.096 4.320 -0.000 0.000 0.203 25 K C 0.100 176.478 176.600 -0.369 0.000 1.045 25 K CA 1.496 57.579 56.287 -0.340 0.000 0.935 25 K CB -0.514 31.660 32.500 -0.543 0.000 0.737 25 K HN 0.678 nan 8.250 nan 0.000 0.460 26 Y N 0.465 120.783 120.300 0.029 0.000 2.458 26 Y HA 0.263 4.813 4.550 -0.000 0.000 0.256 26 Y C 1.268 177.202 175.900 0.057 0.000 1.159 26 Y CA -0.104 58.020 58.100 0.041 0.000 1.261 26 Y CB 1.368 39.853 38.460 0.041 0.000 1.119 26 Y HN 0.403 nan 8.280 nan 0.000 0.524 27 G N -0.319 108.572 108.800 0.151 0.000 2.260 27 G HA2 0.044 4.004 3.960 -0.000 0.000 0.250 27 G HA3 0.044 4.004 3.960 -0.000 0.000 0.250 27 G C -1.844 173.110 174.900 0.090 0.000 1.340 27 G CA -0.899 44.278 45.100 0.129 0.000 1.056 27 G HN -0.201 nan 8.290 nan 0.000 0.471 28 V N 0.672 120.644 119.914 0.096 0.000 2.370 28 V HA 0.588 4.708 4.120 -0.000 0.000 0.283 28 V C 0.377 176.475 176.094 0.006 0.000 1.023 28 V CA -0.625 61.664 62.300 -0.019 0.000 0.857 28 V CB 1.222 32.981 31.823 -0.107 0.000 0.985 28 V HN 0.731 nan 8.190 nan 0.000 0.443 29 V N 5.722 125.596 119.914 -0.065 0.000 2.439 29 V HA 0.451 4.571 4.120 -0.000 0.000 0.282 29 V C -0.519 175.508 176.094 -0.111 0.000 1.039 29 V CA -0.337 61.989 62.300 0.044 0.000 0.913 29 V CB 1.323 33.186 31.823 0.067 0.000 0.983 29 V HN 0.660 nan 8.190 nan 0.000 0.460 30 F N 5.217 125.253 119.950 0.145 0.000 2.361 30 F HA 0.562 5.089 4.527 -0.000 0.000 0.364 30 F C 0.252 176.149 175.800 0.161 0.000 1.117 30 F CA -0.527 57.582 58.000 0.181 0.000 1.071 30 F CB 1.048 40.237 39.000 0.315 0.000 1.188 30 F HN 0.249 nan 8.300 nan 0.000 0.464 31 I N 6.567 127.268 120.570 0.218 0.000 2.337 31 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 31 I C -2.321 173.879 176.117 0.138 0.000 1.041 31 I CA -2.004 59.388 61.300 0.153 0.000 1.199 31 I CB 1.070 39.124 38.000 0.090 0.000 1.370 31 I HN 0.261 nan 8.210 nan 0.000 0.470 32 P HA 0.263 nan 4.420 nan 0.000 0.281 32 P C -0.690 176.629 177.300 0.031 0.000 1.249 32 P CA -0.325 62.811 63.100 0.061 0.000 0.810 32 P CB 1.669 33.361 31.700 -0.013 0.000 1.008 33 E N 2.395 122.604 120.200 0.014 0.000 3.284 33 E HA 0.349 4.699 4.350 -0.000 0.000 0.277 33 E C -0.657 175.933 176.600 -0.016 0.000 1.218 33 E CA -0.147 56.255 56.400 0.003 0.000 0.925 33 E CB 0.390 30.098 29.700 0.013 0.000 1.409 33 E HN 0.454 nan 8.360 nan 0.000 0.388 34 L N 0.079 121.276 121.223 -0.043 0.000 2.303 34 L HA 0.950 5.290 4.340 -0.000 0.000 0.266 34 L C 0.077 176.903 176.870 -0.073 0.000 1.011 34 L CA -1.098 53.704 54.840 -0.063 0.000 0.818 34 L CB 1.901 43.902 42.059 -0.098 0.000 1.326 34 L HN 0.251 nan 8.230 nan 0.000 0.435 35 A N -0.386 122.390 122.820 -0.074 0.000 2.564 35 A HA 0.647 4.967 4.320 -0.000 0.000 0.288 35 A C -1.074 176.462 177.584 -0.080 0.000 1.164 35 A CA -0.374 51.620 52.037 -0.072 0.000 0.712 35 A CB 1.322 20.292 19.000 -0.049 0.000 1.303 35 A HN 0.810 nan 8.150 nan 0.000 0.418 36 D N -0.942 119.414 120.400 -0.072 0.000 2.870 36 D HA -0.129 4.511 4.640 -0.000 0.000 0.228 36 D C -0.449 175.798 176.300 -0.089 0.000 1.147 36 D CA 1.284 55.244 54.000 -0.068 0.000 0.757 36 D CB -1.528 39.239 40.800 -0.055 0.000 1.091 36 D HN 0.464 nan 8.370 nan 0.000 0.429 37 L N 0.144 121.297 121.223 -0.117 0.000 2.334 37 L HA 0.425 4.765 4.340 -0.000 0.000 0.272 37 L C 1.254 178.069 176.870 -0.091 0.000 1.020 37 L CA -0.810 53.932 54.840 -0.163 0.000 0.812 37 L CB 1.615 43.505 42.059 -0.281 0.000 1.264 37 L HN -0.007 nan 8.230 nan 0.000 0.439 38 T N -0.518 114.020 114.554 -0.027 0.000 2.834 38 T HA 0.266 4.616 4.350 -0.000 0.000 0.298 38 T C -2.453 172.337 174.700 0.149 0.000 0.966 38 T CA -1.442 60.704 62.100 0.076 0.000 1.141 38 T CB 0.535 69.484 68.868 0.135 0.000 0.905 38 T HN 0.210 nan 8.240 nan 0.000 0.535 39 P HA 0.423 nan 4.420 nan 0.000 0.265 39 P C 0.793 178.091 177.300 -0.004 0.000 1.187 39 P CA 0.992 64.081 63.100 -0.019 0.000 0.766 39 P CB 0.245 31.927 31.700 -0.032 0.000 0.820 40 G N 1.847 110.618 108.800 -0.048 0.000 2.293 40 G HA2 0.056 4.016 3.960 -0.000 0.000 0.282 40 G HA3 0.056 4.016 3.960 -0.000 0.000 0.282 40 G C -1.776 173.099 174.900 -0.043 0.000 1.299 40 G CA -0.771 44.299 45.100 -0.050 0.000 1.018 40 G HN 0.561 nan 8.290 nan 0.000 0.478 41 I N 1.495 122.007 120.570 -0.097 0.000 2.359 41 I HA 0.642 4.811 4.170 -0.000 0.000 0.294 41 I C -0.207 175.767 176.117 -0.238 0.000 0.987 41 I CA -0.726 60.554 61.300 -0.033 0.000 1.225 41 I CB 1.025 39.048 38.000 0.038 0.000 1.366 41 I HN 0.537 nan 8.210 nan 0.000 0.466 42 H N 4.994 124.063 119.070 -0.000 0.000 2.538 42 H HA 0.415 4.971 4.556 -0.000 0.000 0.353 42 H C 0.046 175.374 175.328 0.000 0.000 1.109 42 H CA -0.771 55.273 56.048 -0.007 0.000 1.192 42 H CB 1.806 31.539 29.762 -0.049 0.000 1.555 42 H HN 0.766 nan 8.280 nan 0.000 0.518 43 G N 1.743 110.622 108.800 0.131 0.000 2.353 43 G HA2 0.153 4.112 3.960 -0.000 0.000 0.239 43 G HA3 0.153 4.112 3.960 -0.000 0.000 0.239 43 G C -0.976 173.889 174.900 -0.059 0.000 1.295 43 G CA 0.169 45.269 45.100 -0.001 0.000 0.884 43 G HN 0.338 nan 8.290 nan 0.000 0.537 44 F N 3.102 122.671 119.950 -0.634 0.000 2.612 44 F HA 0.518 5.045 4.527 0.000 0.000 0.332 44 F C -0.512 174.873 175.800 -0.690 0.000 1.167 44 F CA -1.309 56.398 58.000 -0.489 0.000 0.970 44 F CB 1.131 39.986 39.000 -0.242 0.000 1.234 44 F HN 0.656 nan 8.300 nan 0.000 0.453 45 H N 4.733 123.729 119.070 -0.122 0.000 3.008 45 H HA 0.604 5.160 4.556 0.000 0.000 0.354 45 H C -1.039 174.161 175.328 -0.212 0.000 1.252 45 H CA -1.146 54.717 56.048 -0.308 0.000 1.117 45 H CB 1.790 31.225 29.762 -0.546 0.000 1.857 45 H HN 0.214 nan 8.280 nan 0.000 0.547 46 I N 2.241 122.758 120.570 -0.089 0.000 2.365 46 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 46 I C 0.385 176.539 176.117 0.062 0.000 1.004 46 I CA 0.028 61.316 61.300 -0.021 0.000 1.311 46 I CB 0.411 38.356 38.000 -0.092 0.000 1.401 46 I HN 0.610 nan 8.210 nan 0.000 0.491 47 H N 3.369 122.445 119.070 0.011 0.000 2.595 47 H HA 0.153 4.709 4.556 -0.000 0.000 0.346 47 H C 0.379 175.770 175.328 0.106 0.000 1.181 47 H CA -0.519 55.580 56.048 0.085 0.000 1.242 47 H CB 2.292 32.122 29.762 0.114 0.000 1.652 47 H HN 0.450 nan 8.280 nan 0.000 0.548 48 Q N 1.452 121.391 119.800 0.232 0.000 1.891 48 Q HA -0.133 4.207 4.340 -0.000 0.000 0.214 48 Q C -0.144 176.074 176.000 0.362 0.000 0.995 48 Q CA 1.391 57.367 55.803 0.289 0.000 0.866 48 Q CB -0.240 28.611 28.738 0.189 0.000 0.931 48 Q HN 0.557 nan 8.270 nan 0.000 0.422 49 N N 0.043 118.874 118.700 0.219 0.000 2.453 49 N HA 0.178 4.918 4.740 -0.000 0.000 0.253 49 N C -0.212 175.362 175.510 0.107 0.000 1.252 49 N CA 0.898 54.030 53.050 0.137 0.000 0.917 49 N CB 0.402 38.946 38.487 0.095 0.000 1.117 49 N HN 0.442 nan 8.380 nan 0.000 0.442 50 G N -0.633 108.188 108.800 0.036 0.000 3.506 50 G HA2 0.327 4.287 3.960 -0.000 0.000 0.268 50 G HA3 0.327 4.287 3.960 -0.000 0.000 0.268 50 G C -0.208 174.697 174.900 0.009 0.000 0.959 50 G CA -0.201 44.904 45.100 0.008 0.000 1.823 50 G HN 0.486 nan 8.290 nan 0.000 0.615 51 S N -0.449 115.263 115.700 0.020 0.000 2.537 51 S HA 0.327 4.797 4.470 -0.000 0.000 0.271 51 S C 0.014 174.612 174.600 -0.004 0.000 1.148 51 S CA -0.528 57.676 58.200 0.007 0.000 0.868 51 S CB 1.050 64.256 63.200 0.010 0.000 1.115 51 S HN 0.192 nan 8.310 nan 0.000 0.461 52 c N 3.183 121.774 118.600 -0.015 0.000 3.183 52 c HA 0.672 5.242 4.570 -0.000 0.000 0.285 52 c C 1.467 175.539 174.090 -0.029 0.000 1.313 52 c CA 0.220 56.529 56.329 -0.033 0.000 1.711 52 c CB -1.381 41.108 42.510 -0.035 0.000 2.135 52 c HN 0.928 nan 8.230 nan 0.000 0.651 53 A N 1.282 124.092 122.820 -0.016 0.000 2.429 53 A HA 0.450 4.770 4.320 -0.000 0.000 0.242 53 A C 0.591 178.167 177.584 -0.013 0.000 1.088 53 A CA 0.514 52.543 52.037 -0.013 0.000 0.784 53 A CB 0.163 19.160 19.000 -0.006 0.000 1.038 53 A HN 0.466 nan 8.150 nan 0.000 0.501 54 S N -0.097 115.597 115.700 -0.010 0.000 2.592 54 S HA 0.505 4.974 4.470 -0.000 0.000 0.271 54 S C 0.673 175.273 174.600 -0.000 0.000 1.326 54 S CA -0.023 58.173 58.200 -0.008 0.000 1.024 54 S CB 0.891 64.087 63.200 -0.008 0.000 0.921 54 S HN 1.153 nan 8.310 nan 0.000 0.527 55 S N 0.724 116.426 115.700 0.004 0.000 2.759 55 S HA 0.667 5.137 4.470 -0.000 0.000 0.310 55 S C -1.096 173.509 174.600 0.008 0.000 1.123 55 S CA -0.819 57.386 58.200 0.009 0.000 0.959 55 S CB 1.613 64.823 63.200 0.017 0.000 1.172 55 S HN 0.652 nan 8.310 nan 0.000 0.539 56 E N 0.525 120.731 120.200 0.009 0.000 2.234 56 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 56 E C -1.777 174.828 176.600 0.008 0.000 0.877 56 E CA -0.480 55.924 56.400 0.007 0.000 0.758 56 E CB 1.828 31.532 29.700 0.006 0.000 1.170 56 E HN 0.723 nan 8.360 nan 0.000 0.415 57 K N 4.444 124.849 120.400 0.007 0.000 2.579 57 K HA 0.186 4.506 4.320 -0.000 0.000 0.250 57 K C -0.928 175.674 176.600 0.005 0.000 0.952 57 K CA -0.339 55.952 56.287 0.007 0.000 0.857 57 K CB 0.591 33.096 32.500 0.008 0.000 1.123 57 K HN 0.519 nan 8.250 nan 0.000 0.433 58 D N 3.739 124.141 120.400 0.004 0.000 2.686 58 D HA -0.215 4.425 4.640 -0.000 0.000 0.235 58 D C 0.600 176.902 176.300 0.002 0.000 1.160 58 D CA 1.718 55.719 54.000 0.002 0.000 0.645 58 D CB -0.739 40.062 40.800 0.001 0.000 1.039 58 D HN 1.145 nan 8.370 nan 0.000 0.423 59 G N 0.043 108.845 108.800 0.003 0.000 2.179 59 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 59 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 59 G C 0.295 175.196 174.900 0.002 0.000 0.977 59 G CA 0.808 45.910 45.100 0.002 0.000 0.641 59 G HN 0.566 nan 8.290 nan 0.000 0.533 60 K N 0.396 120.798 120.400 0.003 0.000 2.207 60 K HA 0.646 4.966 4.320 -0.000 0.000 0.255 60 K C 0.330 176.932 176.600 0.004 0.000 0.941 60 K CA -0.786 55.503 56.287 0.003 0.000 0.825 60 K CB 1.900 34.402 32.500 0.004 0.000 1.119 60 K HN 0.015 nan 8.250 nan 0.000 0.430 61 V N 3.642 123.558 119.914 0.003 0.000 2.614 61 V HA 0.123 4.243 4.120 -0.000 0.000 0.291 61 V C -0.276 175.820 176.094 0.004 0.000 1.049 61 V CA -0.530 61.772 62.300 0.003 0.000 1.038 61 V CB 1.299 33.123 31.823 0.000 0.000 0.980 61 V HN 0.464 nan 8.190 nan 0.000 0.481 62 V N 6.420 126.337 119.914 0.005 0.000 2.284 62 V HA 0.275 4.394 4.120 -0.000 0.000 0.274 62 V C -0.060 176.033 176.094 -0.002 0.000 1.023 62 V CA -0.657 61.647 62.300 0.007 0.000 0.808 62 V CB 1.141 32.972 31.823 0.015 0.000 1.035 62 V HN 0.618 nan 8.190 nan 0.000 0.445 63 L N 4.457 125.675 121.223 -0.008 0.000 2.601 63 L HA 0.324 4.664 4.340 -0.000 0.000 0.277 63 L C 1.488 178.335 176.870 -0.039 0.000 1.219 63 L CA 1.959 56.785 54.840 -0.023 0.000 0.915 63 L CB 0.070 42.113 42.059 -0.027 0.000 1.160 63 L HN 0.963 nan 8.230 nan 0.000 0.494 64 G N 2.715 111.489 108.800 -0.044 0.000 2.203 64 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.263 64 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.263 64 G C 1.010 175.880 174.900 -0.049 0.000 1.012 64 G CA 0.558 45.620 45.100 -0.065 0.000 0.749 64 G HN 1.079 nan 8.290 nan 0.000 0.512 65 G N -0.068 108.724 108.800 -0.014 0.000 2.484 65 G HA2 0.281 4.241 3.960 -0.000 0.000 0.218 65 G HA3 0.281 4.241 3.960 -0.000 0.000 0.218 65 G C 1.806 176.723 174.900 0.028 0.000 1.130 65 G CA 1.744 46.854 45.100 0.016 0.000 0.784 65 G HN 1.512 nan 8.290 nan 0.000 0.543 66 A N 0.894 123.723 122.820 0.015 0.000 2.125 66 A HA 0.360 4.679 4.320 -0.000 0.000 0.219 66 A C 2.601 180.211 177.584 0.043 0.000 1.156 66 A CA 1.722 53.774 52.037 0.025 0.000 0.671 66 A CB -0.352 18.655 19.000 0.012 0.000 0.794 66 A HN 0.615 nan 8.150 nan 0.000 0.459 67 A N -1.209 121.635 122.820 0.041 0.000 2.066 67 A HA 0.410 4.730 4.320 -0.000 0.000 0.218 67 A C 1.760 179.451 177.584 0.178 0.000 1.157 67 A CA 1.514 53.600 52.037 0.082 0.000 0.670 67 A CB -1.020 17.973 19.000 -0.012 0.000 0.804 67 A HN 2.053 nan 8.150 nan 0.000 0.453 68 G N -2.020 106.878 108.800 0.163 0.000 2.593 68 G HA2 0.194 4.154 3.960 -0.000 0.000 0.237 68 G HA3 0.194 4.154 3.960 -0.000 0.000 0.237 68 G C 0.574 175.615 174.900 0.236 0.000 1.312 68 G CA -0.223 44.974 45.100 0.161 0.000 0.896 68 G HN 1.414 nan 8.290 nan 0.000 0.574 69 G N -1.779 107.070 108.800 0.081 0.000 2.535 69 G HA2 0.552 4.512 3.960 -0.000 0.000 0.282 69 G HA3 0.552 4.512 3.960 -0.000 0.000 0.282 69 G C 0.041 174.798 174.900 -0.239 0.000 1.350 69 G CA 0.022 45.070 45.100 -0.086 0.000 1.039 69 G HN 0.882 nan 8.290 nan 0.000 0.509 70 H N -1.052 117.631 119.070 -0.645 0.000 2.764 70 H HA 0.025 4.581 4.556 -0.000 0.000 0.341 70 H C -0.436 174.620 175.328 -0.453 0.000 1.072 70 H CA -0.584 55.022 56.048 -0.737 0.000 1.444 70 H CB 0.832 30.087 29.762 -0.844 0.000 1.458 70 H HN 0.396 nan 8.280 nan 0.000 0.572 71 Y N 3.219 123.355 120.300 -0.272 0.000 2.804 71 Y HA -0.119 4.430 4.550 -0.000 0.000 0.338 71 Y C -0.177 175.610 175.900 -0.189 0.000 1.252 71 Y CA -0.084 57.864 58.100 -0.254 0.000 1.576 71 Y CB -0.088 38.170 38.460 -0.337 0.000 1.223 71 Y HN 0.591 nan 8.280 nan 0.000 0.536 72 D N 8.864 128.967 120.400 -0.495 0.000 2.735 72 D HA 0.252 4.892 4.640 -0.000 0.000 0.291 72 D C -2.017 173.933 176.300 -0.583 0.000 1.205 72 D CA -1.681 52.066 54.000 -0.423 0.000 0.777 72 D CB 0.721 41.448 40.800 -0.121 0.000 1.234 72 D HN 0.355 nan 8.370 nan 0.000 0.520 73 P HA -0.127 nan 4.420 nan 0.000 0.221 73 P C 0.461 177.542 177.300 -0.364 0.000 1.145 73 P CA 0.931 63.716 63.100 -0.525 0.000 0.795 73 P CB 0.468 31.885 31.700 -0.472 0.000 0.775 74 E N -1.747 118.277 120.200 -0.293 0.000 2.476 74 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 74 E C -0.310 176.273 176.600 -0.028 0.000 1.029 74 E CA -0.326 56.000 56.400 -0.123 0.000 0.896 74 E CB -0.260 29.392 29.700 -0.081 0.000 1.012 74 E HN 0.346 nan 8.360 nan 0.000 0.475 75 H N 0.635 119.675 119.070 -0.050 0.000 2.592 75 H HA -0.130 4.426 4.556 0.001 0.000 0.323 75 H C 1.331 176.651 175.328 -0.014 0.000 1.117 75 H CA 1.258 57.294 56.048 -0.021 0.000 1.120 75 H CB -1.827 27.925 29.762 -0.016 0.000 1.561 75 H HN 0.380 nan 8.280 nan 0.000 0.409 76 T N -3.250 111.335 114.554 0.052 0.000 2.985 76 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 76 T C 1.199 175.902 174.700 0.005 0.000 1.076 76 T CA 0.579 62.681 62.100 0.003 0.000 1.135 76 T CB 0.270 69.095 68.868 -0.070 0.000 0.890 76 T HN 0.539 nan 8.240 nan 0.000 0.480 77 N N 1.415 120.161 118.700 0.076 0.000 2.725 77 N HA -0.133 4.606 4.740 -0.000 0.000 0.249 77 N C -0.747 174.756 175.510 -0.013 0.000 1.103 77 N CA 1.060 54.170 53.050 0.100 0.000 0.707 77 N CB -1.077 37.448 38.487 0.063 0.000 1.043 77 N HN 0.672 nan 8.380 nan 0.000 0.553 78 K N -0.518 119.729 120.400 -0.255 0.000 2.532 78 K HA 0.337 4.657 4.320 -0.000 0.000 0.265 78 K C -0.943 175.173 176.600 -0.806 0.000 0.948 78 K CA -0.706 55.368 56.287 -0.356 0.000 0.842 78 K CB 1.926 34.298 32.500 -0.213 0.000 1.392 78 K HN 0.121 nan 8.250 nan 0.000 0.436 79 H N -0.051 118.700 119.070 -0.532 0.000 2.467 79 H HA 0.606 5.162 4.556 -0.000 0.000 0.326 79 H C -0.273 174.873 175.328 -0.304 0.000 1.094 79 H CA 0.305 56.103 56.048 -0.417 0.000 1.253 79 H CB 1.296 30.945 29.762 -0.187 0.000 1.439 79 H HN 0.741 nan 8.280 nan 0.000 0.479 80 G N 3.051 111.391 108.800 -0.767 0.000 2.976 80 G HA2 0.297 4.257 3.960 -0.000 0.000 0.276 80 G HA3 0.297 4.257 3.960 -0.000 0.000 0.276 80 G C -1.325 173.126 174.900 -0.749 0.000 1.207 80 G CA -0.759 43.966 45.100 -0.624 0.000 0.803 80 G HN 0.436 nan 8.290 nan 0.000 0.572 81 F N 0.191 119.798 119.950 -0.572 0.000 2.380 81 F HA 0.461 4.988 4.527 -0.000 0.000 0.321 81 F C -1.376 173.858 175.800 -0.943 0.000 1.103 81 F CA -1.857 55.492 58.000 -1.085 0.000 1.067 81 F CB 1.970 40.074 39.000 -1.493 0.000 1.265 81 F HN 0.111 nan 8.300 nan 0.000 0.517 82 P HA -0.064 nan 4.420 nan 0.000 0.233 82 P C -0.041 177.176 177.300 -0.138 0.000 1.167 82 P CA 0.986 63.860 63.100 -0.376 0.000 0.770 82 P CB -0.093 31.487 31.700 -0.201 0.000 0.837 83 W N -0.899 120.415 121.300 0.023 0.000 2.966 83 W HA 0.379 5.039 4.660 0.000 0.000 0.406 83 W C -0.508 176.010 176.519 -0.002 0.000 1.027 83 W CA -0.442 56.902 57.345 -0.002 0.000 1.930 83 W CB -1.335 28.096 29.460 -0.048 0.000 1.144 83 W HN -0.260 nan 8.180 nan 0.000 0.626 84 T N -2.361 112.170 114.554 -0.039 0.000 2.856 84 T HA 0.292 4.642 4.350 -0.000 0.000 0.283 84 T C 0.255 174.945 174.700 -0.016 0.000 1.008 84 T CA -0.518 61.591 62.100 0.015 0.000 0.997 84 T CB 2.593 71.475 68.868 0.023 0.000 0.992 84 T HN -0.084 nan 8.240 nan 0.000 0.454 85 D N 0.584 120.985 120.400 0.002 0.000 2.301 85 D HA 0.003 4.643 4.640 -0.000 0.000 0.206 85 D C 0.696 176.973 176.300 -0.038 0.000 0.979 85 D CA 0.547 54.539 54.000 -0.013 0.000 0.874 85 D CB 0.061 40.865 40.800 0.005 0.000 0.968 85 D HN 0.694 nan 8.370 nan 0.000 0.510 86 D N 1.298 121.674 120.400 -0.039 0.000 2.856 86 D HA 0.007 4.647 4.640 -0.000 0.000 0.242 86 D C -0.463 175.774 176.300 -0.105 0.000 1.226 86 D CA -0.141 53.827 54.000 -0.054 0.000 0.855 86 D CB -0.616 40.163 40.800 -0.034 0.000 1.065 86 D HN 0.203 nan 8.370 nan 0.000 0.462 87 N N -1.571 117.047 118.700 -0.138 0.000 2.961 87 N HA 0.044 4.784 4.740 -0.000 0.000 0.245 87 N C -0.866 174.532 175.510 -0.188 0.000 1.404 87 N CA -0.747 52.154 53.050 -0.250 0.000 0.880 87 N CB 0.327 38.624 38.487 -0.316 0.000 1.461 87 N HN 0.060 nan 8.380 nan 0.000 0.510 88 H N 0.525 119.530 119.070 -0.109 0.000 3.212 88 H HA -0.092 4.464 4.556 -0.000 0.000 0.292 88 H C 0.988 176.232 175.328 -0.141 0.000 0.922 88 H CA 0.523 56.496 56.048 -0.124 0.000 1.389 88 H CB 1.105 30.850 29.762 -0.028 0.000 1.321 88 H HN 0.527 nan 8.280 nan 0.000 0.563 89 K N 3.062 123.413 120.400 -0.083 0.000 2.439 89 K HA -0.054 4.266 4.320 -0.000 0.000 0.197 89 K C 1.980 178.624 176.600 0.073 0.000 1.041 89 K CA 0.715 56.967 56.287 -0.058 0.000 0.970 89 K CB 0.179 32.578 32.500 -0.169 0.000 0.773 89 K HN 0.821 nan 8.250 nan 0.000 0.479 90 G N 0.355 109.212 108.800 0.095 0.000 2.985 90 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.209 90 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.209 90 G C -0.350 174.545 174.900 -0.008 0.000 1.165 90 G CA -0.205 44.959 45.100 0.105 0.000 0.776 90 G HN 0.157 nan 8.290 nan 0.000 0.541 91 D N 1.225 121.632 120.400 0.012 0.000 2.344 91 D HA 0.296 4.936 4.640 -0.000 0.000 0.253 91 D C 0.524 176.819 176.300 -0.009 0.000 1.255 91 D CA 0.287 54.307 54.000 0.032 0.000 0.894 91 D CB 1.335 42.077 40.800 -0.096 0.000 1.067 91 D HN 0.126 nan 8.370 nan 0.000 0.492 92 L N 3.776 124.994 121.223 -0.009 0.000 2.358 92 L HA 0.498 4.838 4.340 -0.000 0.000 0.268 92 L C -2.005 174.936 176.870 0.119 0.000 1.032 92 L CA -2.063 52.726 54.840 -0.086 0.000 0.805 92 L CB 1.161 42.941 42.059 -0.466 0.000 1.253 92 L HN 0.106 nan 8.230 nan 0.000 0.452 93 P HA 0.114 nan 4.420 nan 0.000 0.274 93 P C -0.828 176.663 177.300 0.318 0.000 1.237 93 P CA -0.400 62.884 63.100 0.308 0.000 0.793 93 P CB 0.734 32.624 31.700 0.317 0.000 0.977 94 A N 1.935 124.934 122.820 0.299 0.000 2.466 94 A HA 0.196 4.516 4.320 -0.000 0.000 0.238 94 A C -0.061 177.623 177.584 0.168 0.000 1.074 94 A CA -0.086 52.071 52.037 0.200 0.000 0.774 94 A CB -0.529 18.561 19.000 0.150 0.000 1.015 94 A HN 0.566 nan 8.150 nan 0.000 0.498 95 L N 1.924 123.179 121.223 0.053 0.000 2.292 95 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 95 L C -0.497 176.426 176.870 0.089 0.000 1.065 95 L CA -0.257 54.537 54.840 -0.076 0.000 0.806 95 L CB 0.779 42.562 42.059 -0.460 0.000 1.175 95 L HN 0.588 nan 8.230 nan 0.000 0.431 96 F N 6.157 126.099 119.950 -0.013 0.000 2.411 96 F HA 0.568 5.095 4.527 -0.000 0.000 0.355 96 F C -0.771 175.041 175.800 0.020 0.000 1.117 96 F CA -0.536 57.479 58.000 0.025 0.000 1.139 96 F CB 0.866 39.883 39.000 0.027 0.000 1.120 96 F HN 0.154 nan 8.300 nan 0.000 0.493 97 V N 6.644 126.151 119.914 -0.678 0.000 2.378 97 V HA 0.317 4.437 4.120 -0.000 0.000 0.288 97 V C -0.174 175.376 176.094 -0.907 0.000 1.016 97 V CA -0.683 61.236 62.300 -0.634 0.000 0.840 97 V CB 1.144 32.847 31.823 -0.201 0.000 0.994 97 V HN 0.940 nan 8.190 nan 0.000 0.431 98 S N 3.990 119.148 115.700 -0.904 0.000 2.624 98 S HA 0.487 4.956 4.470 -0.000 0.000 0.263 98 S C 1.624 176.107 174.600 -0.195 0.000 1.287 98 S CA 0.036 57.940 58.200 -0.493 0.000 0.990 98 S CB 1.360 64.458 63.200 -0.171 0.000 0.950 98 S HN 1.096 nan 8.310 nan 0.000 0.561 99 A N 1.874 124.655 122.820 -0.065 0.000 1.971 99 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 99 A C 1.762 179.322 177.584 -0.038 0.000 1.182 99 A CA 2.241 54.261 52.037 -0.029 0.000 0.649 99 A CB -1.571 17.435 19.000 0.010 0.000 0.818 99 A HN 1.011 nan 8.150 nan 0.000 0.458 100 N N -0.891 117.784 118.700 -0.042 0.000 2.515 100 N HA 0.274 5.014 4.740 -0.000 0.000 0.191 100 N C 0.969 176.445 175.510 -0.057 0.000 1.182 100 N CA 1.115 54.143 53.050 -0.038 0.000 0.879 100 N CB -0.681 37.791 38.487 -0.025 0.000 0.984 100 N HN 0.881 nan 8.380 nan 0.000 0.453 101 G N -0.695 108.055 108.800 -0.083 0.000 2.153 101 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 101 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 101 G C -0.369 174.461 174.900 -0.117 0.000 0.994 101 G CA 0.490 45.533 45.100 -0.095 0.000 0.698 101 G HN 0.386 nan 8.290 nan 0.000 0.521 102 L N -0.139 121.008 121.223 -0.127 0.000 2.334 102 L HA 0.787 5.127 4.340 -0.000 0.000 0.275 102 L C 0.495 177.267 176.870 -0.164 0.000 1.036 102 L CA -0.545 54.225 54.840 -0.116 0.000 0.807 102 L CB 2.069 44.088 42.059 -0.068 0.000 1.231 102 L HN 0.269 nan 8.230 nan 0.000 0.438 103 A N 0.534 123.274 122.820 -0.134 0.000 2.310 103 A HA 0.603 4.923 4.320 -0.000 0.000 0.304 103 A C 0.254 177.807 177.584 -0.051 0.000 1.231 103 A CA -0.217 51.740 52.037 -0.133 0.000 0.799 103 A CB 0.749 19.639 19.000 -0.184 0.000 1.162 103 A HN 0.837 nan 8.150 nan 0.000 0.486 104 T N -1.492 113.071 114.554 0.014 0.000 3.041 104 T HA 0.151 4.501 4.350 -0.000 0.000 0.276 104 T C 0.366 175.123 174.700 0.095 0.000 0.948 104 T CA -0.032 62.098 62.100 0.050 0.000 0.885 104 T CB -0.471 68.429 68.868 0.053 0.000 1.175 104 T HN 0.582 nan 8.240 nan 0.000 0.529 105 N N 4.173 122.962 118.700 0.149 0.000 2.416 105 N HA 0.138 4.878 4.740 -0.000 0.000 0.265 105 N C -2.396 173.198 175.510 0.139 0.000 1.195 105 N CA -1.038 52.111 53.050 0.166 0.000 0.943 105 N CB 1.015 39.656 38.487 0.257 0.000 1.115 105 N HN 0.255 nan 8.380 nan 0.000 0.481 106 P HA 0.067 nan 4.420 nan 0.000 0.272 106 P C -0.733 176.682 177.300 0.192 0.000 1.223 106 P CA -0.209 62.988 63.100 0.162 0.000 0.784 106 P CB 1.514 33.292 31.700 0.129 0.000 0.923 107 V N 3.399 123.477 119.914 0.274 0.000 2.971 107 V HA 0.434 4.554 4.120 -0.000 0.000 0.309 107 V C -0.325 175.991 176.094 0.370 0.000 1.130 107 V CA -0.959 61.521 62.300 0.299 0.000 0.964 107 V CB 2.532 34.549 31.823 0.323 0.000 1.029 107 V HN 0.464 nan 8.190 nan 0.000 0.427 108 L N 3.401 124.810 121.223 0.310 0.000 2.362 108 L HA 0.924 5.264 4.340 -0.000 0.000 0.271 108 L C -0.125 176.936 176.870 0.317 0.000 1.002 108 L CA -0.497 54.535 54.840 0.320 0.000 0.818 108 L CB 1.955 44.148 42.059 0.224 0.000 1.298 108 L HN 0.748 nan 8.230 nan 0.000 0.420 109 A N 5.440 128.467 122.820 0.346 0.000 2.328 109 A HA 0.534 4.854 4.320 -0.000 0.000 0.318 109 A C -2.049 175.673 177.584 0.230 0.000 1.347 109 A CA -1.313 50.892 52.037 0.279 0.000 0.842 109 A CB 0.402 19.603 19.000 0.334 0.000 1.148 109 A HN 0.604 nan 8.150 nan 0.000 0.499 110 P HA -0.130 nan 4.420 nan 0.000 0.223 110 P C 0.841 178.232 177.300 0.151 0.000 1.151 110 P CA 0.929 64.141 63.100 0.188 0.000 0.787 110 P CB 0.280 32.099 31.700 0.199 0.000 0.788 111 R N -0.987 119.596 120.500 0.139 0.000 2.317 111 R HA 0.291 4.631 4.340 -0.000 0.000 0.208 111 R C 0.850 177.220 176.300 0.117 0.000 0.914 111 R CA -0.059 56.106 56.100 0.108 0.000 1.060 111 R CB -0.016 30.331 30.300 0.079 0.000 1.015 111 R HN 0.270 nan 8.270 nan 0.000 0.498 112 L N -0.095 121.212 121.223 0.140 0.000 2.313 112 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 112 L C 0.258 177.192 176.870 0.105 0.000 1.010 112 L CA -0.832 54.096 54.840 0.146 0.000 0.814 112 L CB 2.079 44.251 42.059 0.189 0.000 1.304 112 L HN -0.021 nan 8.230 nan 0.000 0.441 113 T N -2.384 112.222 114.554 0.087 0.000 2.900 113 T HA 0.419 4.768 4.350 -0.000 0.000 0.295 113 T C 0.805 175.520 174.700 0.025 0.000 1.044 113 T CA -0.810 61.319 62.100 0.049 0.000 0.995 113 T CB 1.526 70.424 68.868 0.050 0.000 1.072 113 T HN 0.442 nan 8.240 nan 0.000 0.473 114 L N 1.064 122.283 121.223 -0.008 0.000 1.989 114 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 114 L C 2.875 179.739 176.870 -0.010 0.000 1.071 114 L CA 1.599 56.421 54.840 -0.031 0.000 0.749 114 L CB -0.446 41.585 42.059 -0.047 0.000 0.890 114 L HN 0.815 nan 8.230 nan 0.000 0.431 115 K N 0.083 120.484 120.400 0.001 0.000 2.059 115 K HA -0.275 4.045 4.320 -0.000 0.000 0.212 115 K C 1.819 178.432 176.600 0.022 0.000 1.050 115 K CA 2.250 58.542 56.287 0.008 0.000 0.927 115 K CB -0.344 32.165 32.500 0.014 0.000 0.714 115 K HN 0.536 nan 8.250 nan 0.000 0.447 116 E N 1.175 121.404 120.200 0.048 0.000 2.338 116 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 116 E C 1.804 178.444 176.600 0.068 0.000 1.007 116 E CA 0.781 57.231 56.400 0.084 0.000 0.849 116 E CB -0.277 29.511 29.700 0.146 0.000 0.774 116 E HN 0.298 nan 8.360 nan 0.000 0.506 117 L N 0.898 122.140 121.223 0.031 0.000 2.291 117 L HA 0.007 4.347 4.340 -0.000 0.000 0.214 117 L C 0.940 177.837 176.870 0.046 0.000 1.120 117 L CA 0.447 55.315 54.840 0.046 0.000 0.799 117 L CB -0.238 41.826 42.059 0.010 0.000 0.925 117 L HN -0.007 nan 8.230 nan 0.000 0.446 118 K N 0.614 121.000 120.400 -0.023 0.000 2.511 118 K HA 0.125 4.444 4.320 -0.000 0.000 0.280 118 K C 1.108 177.585 176.600 -0.204 0.000 1.008 118 K CA 0.733 56.974 56.287 -0.078 0.000 1.050 118 K CB 0.169 32.633 32.500 -0.060 0.000 0.889 118 K HN 0.262 nan 8.250 nan 0.000 0.484 119 G N 1.734 110.427 108.800 -0.179 0.000 2.176 119 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 119 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 119 G C 0.010 174.718 174.900 -0.320 0.000 0.979 119 G CA -0.184 44.768 45.100 -0.247 0.000 0.641 119 G HN 0.695 nan 8.290 nan 0.000 0.530 120 H N 0.143 119.171 119.070 -0.070 0.000 2.570 120 H HA 0.779 5.335 4.556 -0.000 0.000 0.342 120 H C 0.512 175.824 175.328 -0.026 0.000 1.245 120 H CA 0.241 56.246 56.048 -0.071 0.000 1.318 120 H CB 1.633 31.280 29.762 -0.192 0.000 1.694 120 H HN 0.569 nan 8.280 nan 0.000 0.592 121 A N 1.316 124.234 122.820 0.163 0.000 2.337 121 A HA 0.526 4.846 4.320 -0.000 0.000 0.329 121 A C -0.223 177.412 177.584 0.085 0.000 1.146 121 A CA -0.649 51.443 52.037 0.092 0.000 0.800 121 A CB 0.461 19.498 19.000 0.061 0.000 1.220 121 A HN 0.551 nan 8.150 nan 0.000 0.472 122 I N 2.086 122.689 120.570 0.056 0.000 2.331 122 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 122 I C -0.201 175.932 176.117 0.027 0.000 0.998 122 I CA -0.177 61.148 61.300 0.042 0.000 1.267 122 I CB 1.564 39.630 38.000 0.110 0.000 1.386 122 I HN 0.673 nan 8.210 nan 0.000 0.476 123 M N 7.700 127.314 119.600 0.024 0.000 2.465 123 M HA 0.597 5.077 4.480 -0.000 0.000 0.316 123 M C -1.230 175.132 176.300 0.103 0.000 1.121 123 M CA -0.170 55.106 55.300 -0.039 0.000 0.934 123 M CB 1.882 34.333 32.600 -0.248 0.000 1.692 123 M HN 0.340 nan 8.290 nan 0.000 0.444 124 I N 4.005 124.570 120.570 -0.008 0.000 2.465 124 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 124 I C -0.419 175.655 176.117 -0.071 0.000 1.014 124 I CA -0.758 60.566 61.300 0.040 0.000 1.093 124 I CB 1.571 39.533 38.000 -0.063 0.000 1.267 124 I HN 0.605 nan 8.210 nan 0.000 0.431 125 H N 3.182 122.306 119.070 0.091 0.000 2.559 125 H HA 0.418 4.973 4.556 -0.000 0.000 0.343 125 H C 0.640 176.095 175.328 0.211 0.000 1.209 125 H CA -0.495 55.630 56.048 0.128 0.000 1.287 125 H CB 2.065 31.923 29.762 0.159 0.000 1.650 125 H HN 0.727 nan 8.280 nan 0.000 0.567 126 A N 1.794 124.791 122.820 0.294 0.000 1.872 126 A HA 0.051 4.371 4.320 -0.000 0.000 0.214 126 A C 1.472 179.141 177.584 0.142 0.000 1.187 126 A CA 1.246 53.428 52.037 0.242 0.000 0.614 126 A CB -0.748 18.333 19.000 0.135 0.000 0.826 126 A HN 0.679 nan 8.150 nan 0.000 0.442 127 G N -1.774 107.085 108.800 0.099 0.000 2.563 127 G HA2 0.457 4.417 3.960 -0.000 0.000 0.283 127 G HA3 0.457 4.417 3.960 -0.000 0.000 0.283 127 G C 0.640 175.516 174.900 -0.039 0.000 1.309 127 G CA -0.023 45.072 45.100 -0.008 0.000 1.022 127 G HN 0.593 nan 8.290 nan 0.000 0.501 128 G N -1.646 107.112 108.800 -0.069 0.000 2.735 128 G HA2 0.428 4.388 3.960 -0.000 0.000 0.192 128 G HA3 0.428 4.388 3.960 -0.000 0.000 0.192 128 G C -0.947 173.926 174.900 -0.045 0.000 1.547 128 G CA 0.240 45.304 45.100 -0.061 0.000 1.080 128 G HN 0.624 nan 8.290 nan 0.000 0.569 129 D N -0.876 119.475 120.400 -0.082 0.000 2.419 129 D HA 0.053 4.693 4.640 -0.000 0.000 0.219 129 D C -0.009 176.111 176.300 -0.300 0.000 1.349 129 D CA -0.619 53.279 54.000 -0.171 0.000 0.964 129 D CB 0.335 41.021 40.800 -0.189 0.000 1.463 129 D HN 0.246 nan 8.370 nan 0.000 0.573 130 N N 2.375 120.964 118.700 -0.185 0.000 2.314 130 N HA -0.018 4.722 4.740 -0.000 0.000 0.200 130 N C -0.245 175.155 175.510 -0.183 0.000 1.135 130 N CA 0.060 53.052 53.050 -0.097 0.000 0.835 130 N CB -0.683 37.794 38.487 -0.017 0.000 0.989 130 N HN 0.574 nan 8.380 nan 0.000 0.478 131 H N -0.631 118.316 119.070 -0.204 0.000 2.756 131 H HA -0.163 4.393 4.556 -0.000 0.000 0.315 131 H C -0.623 174.368 175.328 -0.563 0.000 1.210 131 H CA 0.980 56.660 56.048 -0.613 0.000 1.150 131 H CB -1.897 26.991 29.762 -1.456 0.000 1.463 131 H HN 0.669 nan 8.280 nan 0.000 0.427 132 S N -2.071 113.605 115.700 -0.040 0.000 2.587 132 S HA 0.266 4.736 4.470 -0.000 0.000 0.269 132 S C -0.096 174.524 174.600 0.033 0.000 1.154 132 S CA -1.025 57.154 58.200 -0.036 0.000 0.824 132 S CB 1.916 65.083 63.200 -0.055 0.000 1.118 132 S HN 0.100 nan 8.310 nan 0.000 0.462 133 D N 1.139 121.534 120.400 -0.009 0.000 2.325 133 D HA 0.221 4.861 4.640 -0.000 0.000 0.225 133 D C 0.332 176.607 176.300 -0.041 0.000 1.096 133 D CA 0.561 54.537 54.000 -0.039 0.000 0.844 133 D CB 0.005 40.780 40.800 -0.042 0.000 0.925 133 D HN 0.668 nan 8.370 nan 0.000 0.513 134 M N -1.780 117.803 119.600 -0.028 0.000 2.520 134 M HA 0.382 4.862 4.480 -0.000 0.000 0.283 134 M C -2.539 173.753 176.300 -0.014 0.000 1.237 134 M CA -1.731 53.556 55.300 -0.022 0.000 0.885 134 M CB 2.382 34.974 32.600 -0.013 0.000 1.727 134 M HN -0.445 nan 8.290 nan 0.000 0.468 135 P HA -0.029 nan 4.420 nan 0.000 0.230 135 P C -0.397 176.888 177.300 -0.025 0.000 1.158 135 P CA 1.205 64.296 63.100 -0.014 0.000 0.769 135 P CB 0.331 32.026 31.700 -0.009 0.000 0.807 136 K N 0.142 120.520 120.400 -0.036 0.000 2.324 136 K HA 0.571 4.890 4.320 -0.000 0.000 0.253 136 K C -0.569 175.984 176.600 -0.079 0.000 0.932 136 K CA -0.890 55.366 56.287 -0.052 0.000 0.799 136 K CB 2.053 34.522 32.500 -0.051 0.000 1.154 136 K HN -0.164 nan 8.250 nan 0.000 0.425 137 A N 3.270 126.036 122.820 -0.090 0.000 2.483 137 A HA 0.209 4.529 4.320 -0.000 0.000 0.238 137 A C 0.498 177.948 177.584 -0.222 0.000 1.070 137 A CA 0.103 52.063 52.037 -0.128 0.000 0.770 137 A CB -0.403 18.529 19.000 -0.113 0.000 1.008 137 A HN 1.026 nan 8.150 nan 0.000 0.497 138 L N 0.494 121.519 121.223 -0.330 0.000 3.717 138 L HA -0.300 4.040 4.340 -0.000 0.000 0.414 138 L C 1.314 177.738 176.870 -0.743 0.000 1.228 138 L CA 0.495 54.919 54.840 -0.693 0.000 0.918 138 L CB -2.332 39.361 42.059 -0.609 0.000 1.865 138 L HN 2.010 nan 8.230 nan 0.000 0.922 139 G N -1.295 107.271 108.800 -0.390 0.000 2.175 139 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.265 139 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.265 139 G C 1.145 175.963 174.900 -0.137 0.000 0.979 139 G CA 0.706 45.710 45.100 -0.159 0.000 0.663 139 G HN 2.027 nan 8.290 nan 0.000 0.533 140 G N -1.411 107.298 108.800 -0.151 0.000 2.147 140 G HA2 0.092 4.052 3.960 -0.000 0.000 0.244 140 G HA3 0.092 4.052 3.960 -0.000 0.000 0.244 140 G C 1.867 176.717 174.900 -0.083 0.000 1.005 140 G CA 1.093 46.135 45.100 -0.097 0.000 0.713 140 G HN 1.922 nan 8.290 nan 0.000 0.515 141 G N -0.168 108.549 108.800 -0.139 0.000 2.432 141 G HA2 0.396 4.356 3.960 -0.000 0.000 0.219 141 G HA3 0.396 4.356 3.960 -0.000 0.000 0.219 141 G C 1.906 176.825 174.900 0.032 0.000 1.135 141 G CA 1.736 46.768 45.100 -0.114 0.000 0.767 141 G HN 2.232 nan 8.290 nan 0.000 0.550 142 G N -0.240 108.570 108.800 0.017 0.000 2.539 142 G HA2 0.200 4.160 3.960 -0.000 0.000 0.256 142 G HA3 0.200 4.160 3.960 -0.000 0.000 0.256 142 G C 0.584 175.634 174.900 0.250 0.000 1.233 142 G CA 0.533 45.693 45.100 0.099 0.000 0.936 142 G HN 1.508 nan 8.290 nan 0.000 0.571 143 A N 0.012 122.938 122.820 0.177 0.000 2.429 143 A HA 0.586 4.906 4.320 -0.000 0.000 0.242 143 A C 0.941 178.604 177.584 0.130 0.000 1.088 143 A CA 0.972 53.096 52.037 0.146 0.000 0.784 143 A CB 0.134 19.174 19.000 0.068 0.000 1.038 143 A HN 0.866 nan 8.150 nan 0.000 0.501 144 R N 0.508 120.985 120.500 -0.038 0.000 2.221 144 R HA 0.346 4.686 4.340 -0.000 0.000 0.327 144 R C 0.818 177.038 176.300 -0.134 0.000 1.033 144 R CA 0.037 55.984 56.100 -0.256 0.000 0.887 144 R CB 1.066 31.184 30.300 -0.303 0.000 1.057 144 R HN 0.628 nan 8.270 nan 0.000 0.455 145 V N -0.493 119.346 119.914 -0.125 0.000 3.085 145 V HA 0.440 4.560 4.120 -0.000 0.000 0.245 145 V C 0.601 176.635 176.094 -0.100 0.000 1.114 145 V CA 0.501 62.752 62.300 -0.083 0.000 1.108 145 V CB 0.334 32.122 31.823 -0.058 0.000 0.798 145 V HN 0.608 nan 8.190 nan 0.000 0.471 146 A N -0.971 121.777 122.820 -0.121 0.000 2.435 146 A HA 0.848 5.168 4.320 -0.000 0.000 0.304 146 A C -1.024 176.505 177.584 -0.092 0.000 1.064 146 A CA -0.011 51.967 52.037 -0.098 0.000 0.727 146 A CB 1.873 20.812 19.000 -0.102 0.000 1.284 146 A HN 0.817 nan 8.150 nan 0.000 0.415 147 c N 0.511 119.072 118.600 -0.065 0.000 3.170 147 c HA 0.944 5.514 4.570 -0.000 0.000 0.319 147 c C -0.130 173.949 174.090 -0.019 0.000 1.260 147 c CA 0.605 56.900 56.329 -0.056 0.000 1.374 147 c CB 1.174 43.628 42.510 -0.093 0.000 1.739 147 c HN 1.926 nan 8.230 nan 0.000 0.479 148 G N 2.610 111.412 108.800 0.002 0.000 2.759 148 G HA2 0.576 4.536 3.960 -0.000 0.000 0.297 148 G HA3 0.576 4.536 3.960 -0.000 0.000 0.297 148 G C -1.716 173.200 174.900 0.026 0.000 1.434 148 G CA -0.300 44.811 45.100 0.018 0.000 0.980 148 G HN 0.963 nan 8.290 nan 0.000 0.531 149 V N 2.799 122.723 119.914 0.017 0.000 2.461 149 V HA 0.303 4.422 4.120 -0.000 0.000 0.275 149 V C 0.599 176.704 176.094 0.019 0.000 1.047 149 V CA -0.461 61.849 62.300 0.016 0.000 0.955 149 V CB 1.236 33.060 31.823 0.002 0.000 0.988 149 V HN 0.592 nan 8.190 nan 0.000 0.471 150 I N 5.493 126.077 120.570 0.023 0.000 2.436 150 I HA 0.137 4.307 4.170 -0.000 0.000 0.289 150 I C 0.828 176.938 176.117 -0.011 0.000 1.083 150 I CA 0.141 61.451 61.300 0.017 0.000 1.372 150 I CB 0.309 38.327 38.000 0.030 0.000 1.408 150 I HN 0.717 nan 8.210 nan 0.000 0.516 151 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 151 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 151 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 151 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481