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 2hx0_1_A DATA FIRST_RESID 5 DATA SEQUENCE HHNASTARFY ALRLLPGQEV FSQLHAFVQQ NQLRAAWIAG CTGSLTDVAL DATA SEQUENCE RYAGQEATTS LTGTFEVISL NGTLELTGEH LHLAVSDPYG VXLGGHXXPG DATA SEQUENCE CTVRTTLELV IGELPALTFS RQPCAISGYD ELHISSRL 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.340 175.328 0.020 0.000 0.993 5 H CA 0.000 56.053 56.048 0.008 0.000 1.023 5 H CB 0.000 29.711 29.762 -0.084 0.000 1.292 6 H N 1.553 120.212 119.070 -0.684 0.000 3.109 6 H HA 0.267 4.823 4.556 -0.001 0.000 0.190 6 H C 0.834 175.892 175.328 -0.450 0.000 1.535 6 H CA 0.222 56.000 56.048 -0.451 0.000 1.670 6 H CB -0.201 29.367 29.762 -0.323 0.000 1.373 6 H HN 0.811 nan 8.280 nan 0.000 0.920 7 N N -0.176 118.449 118.700 -0.125 0.000 2.119 7 N HA -0.318 4.421 4.740 -0.002 0.000 0.218 7 N C 0.162 175.631 175.510 -0.068 0.000 0.582 7 N CA 2.297 55.292 53.050 -0.091 0.000 3.971 7 N CB -1.877 36.520 38.487 -0.150 0.000 0.769 7 N HN 0.857 nan 8.380 nan 0.000 0.281 8 A N 0.141 122.911 122.820 -0.083 0.000 2.366 8 A HA 0.686 5.005 4.320 -0.002 0.000 0.272 8 A C 0.290 177.860 177.584 -0.024 0.000 1.135 8 A CA 0.619 52.635 52.037 -0.036 0.000 0.804 8 A CB 0.755 19.748 19.000 -0.012 0.000 1.064 8 A HN 1.065 nan 8.150 nan 0.000 0.499 9 S N 0.578 116.268 115.700 -0.016 0.000 2.565 9 S HA 0.599 5.068 4.470 -0.002 0.000 0.274 9 S C -0.128 174.477 174.600 0.009 0.000 1.144 9 S CA -0.019 58.175 58.200 -0.010 0.000 0.849 9 S CB 0.746 63.931 63.200 -0.026 0.000 1.103 9 S HN 1.570 nan 8.310 nan 0.000 0.455 10 T N 1.237 115.799 114.554 0.013 0.000 2.788 10 T HA 0.818 5.167 4.350 -0.002 0.000 0.280 10 T C 0.269 174.984 174.700 0.025 0.000 0.984 10 T CA -0.133 61.988 62.100 0.035 0.000 0.972 10 T CB 1.025 69.908 68.868 0.026 0.000 1.039 10 T HN 1.290 nan 8.240 nan 0.000 0.530 11 A N 0.598 123.438 122.820 0.032 0.000 2.435 11 A HA 0.752 5.071 4.320 -0.002 0.000 0.304 11 A C -0.330 177.112 177.584 -0.237 0.000 1.064 11 A CA -1.115 50.854 52.037 -0.114 0.000 0.727 11 A CB 1.437 20.359 19.000 -0.131 0.000 1.284 11 A HN 0.949 nan 8.150 nan 0.000 0.415 12 R N 1.235 121.512 120.500 -0.372 0.000 2.445 12 R HA 0.675 5.014 4.340 -0.002 0.000 0.308 12 R C -1.820 174.135 176.300 -0.574 0.000 0.961 12 R CA -0.348 55.559 56.100 -0.320 0.000 0.862 12 R CB 0.779 30.949 30.300 -0.216 0.000 1.144 12 R HN 0.578 nan 8.270 nan 0.000 0.447 13 F N 2.942 122.755 119.950 -0.229 0.000 2.507 13 F HA 0.465 4.991 4.527 -0.001 0.000 0.327 13 F C -0.700 174.904 175.800 -0.327 0.000 1.068 13 F CA -0.555 57.326 58.000 -0.200 0.000 0.965 13 F CB 1.387 40.300 39.000 -0.145 0.000 1.192 13 F HN 0.383 nan 8.300 nan 0.000 0.476 14 Y N 0.805 121.186 120.300 0.134 0.000 2.425 14 Y HA 0.686 5.235 4.550 -0.001 0.000 0.344 14 Y C -0.231 175.682 175.900 0.023 0.000 0.969 14 Y CA -1.297 56.882 58.100 0.131 0.000 1.052 14 Y CB 1.927 40.566 38.460 0.298 0.000 1.215 14 Y HN 0.660 nan 8.280 nan 0.000 0.451 15 A N 4.785 127.693 122.820 0.147 0.000 2.318 15 A HA 0.941 5.260 4.320 -0.002 0.000 0.324 15 A C -1.170 176.399 177.584 -0.025 0.000 1.170 15 A CA -0.609 51.440 52.037 0.019 0.000 0.810 15 A CB 0.571 19.576 19.000 0.009 0.000 1.198 15 A HN 0.816 nan 8.150 nan 0.000 0.484 16 L N -0.385 120.762 121.223 -0.128 0.000 2.540 16 L HA 0.834 5.173 4.340 -0.002 0.000 0.256 16 L C -0.681 176.116 176.870 -0.121 0.000 1.001 16 L CA -1.058 53.693 54.840 -0.148 0.000 0.843 16 L CB 1.984 43.826 42.059 -0.361 0.000 1.436 16 L HN 0.674 nan 8.230 nan 0.000 0.410 17 R N 2.041 122.494 120.500 -0.078 0.000 2.513 17 R HA 0.670 5.009 4.340 -0.002 0.000 0.301 17 R C -1.730 174.544 176.300 -0.044 0.000 0.968 17 R CA -0.629 55.438 56.100 -0.055 0.000 0.872 17 R CB 1.765 32.047 30.300 -0.029 0.000 1.177 17 R HN 0.849 nan 8.270 nan 0.000 0.444 18 L N 4.973 126.170 121.223 -0.043 0.000 2.379 18 L HA 0.463 4.802 4.340 -0.002 0.000 0.269 18 L C 0.215 177.080 176.870 -0.007 0.000 1.084 18 L CA -0.851 53.975 54.840 -0.024 0.000 0.802 18 L CB 1.107 43.151 42.059 -0.025 0.000 1.175 18 L HN 0.440 nan 8.230 nan 0.000 0.448 19 L N 1.679 122.904 121.223 0.003 0.000 2.387 19 L HA 0.462 4.801 4.340 -0.002 0.000 0.266 19 L C -2.225 174.651 176.870 0.012 0.000 1.059 19 L CA -2.091 52.754 54.840 0.007 0.000 0.801 19 L CB 0.942 43.007 42.059 0.011 0.000 1.223 19 L HN 0.267 nan 8.230 nan 0.000 0.456 20 P HA 0.022 nan 4.420 nan 0.000 0.264 20 P C 0.673 177.984 177.300 0.018 0.000 1.183 20 P CA 0.991 64.100 63.100 0.015 0.000 0.763 20 P CB 0.624 32.332 31.700 0.013 0.000 0.807 21 G N 1.580 110.393 108.800 0.021 0.000 2.253 21 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.251 21 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.251 21 G C 0.137 175.051 174.900 0.024 0.000 0.998 21 G CA -0.292 44.821 45.100 0.022 0.000 0.621 21 G HN 0.578 nan 8.290 nan 0.000 0.524 22 Q N 0.652 120.466 119.800 0.024 0.000 2.340 22 Q HA 0.421 4.760 4.340 -0.002 0.000 0.249 22 Q C -0.019 176.002 176.000 0.035 0.000 0.957 22 Q CA -0.211 55.609 55.803 0.029 0.000 0.882 22 Q CB 1.046 29.800 28.738 0.027 0.000 1.235 22 Q HN 0.336 nan 8.270 nan 0.000 0.439 23 E N 1.967 122.193 120.200 0.043 0.000 2.200 23 E HA 0.052 4.401 4.350 -0.002 0.000 0.283 23 E C 0.377 177.025 176.600 0.080 0.000 1.015 23 E CA -0.147 56.286 56.400 0.056 0.000 0.819 23 E CB 1.460 31.192 29.700 0.054 0.000 1.081 23 E HN 0.494 nan 8.360 nan 0.000 0.397 24 V N 5.785 125.754 119.914 0.091 0.000 2.255 24 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 24 V C 1.957 178.131 176.094 0.134 0.000 1.051 24 V CA 1.630 63.986 62.300 0.094 0.000 1.018 24 V CB -0.722 31.154 31.823 0.089 0.000 0.641 24 V HN 0.657 nan 8.190 nan 0.000 0.445 25 F N 1.720 121.671 119.950 0.001 0.000 2.091 25 F HA -0.260 4.265 4.527 -0.003 0.000 0.299 25 F C 2.890 178.718 175.800 0.047 0.000 1.103 25 F CA 2.107 60.115 58.000 0.013 0.000 1.228 25 F CB -0.702 38.292 39.000 -0.010 0.000 0.984 25 F HN 0.276 nan 8.300 nan 0.000 0.477 26 S N -0.925 114.915 115.700 0.233 0.000 2.382 26 S HA -0.225 4.244 4.470 -0.002 0.000 0.228 26 S C 1.930 176.613 174.600 0.139 0.000 1.027 26 S CA 1.054 59.355 58.200 0.168 0.000 0.991 26 S CB -0.563 62.709 63.200 0.120 0.000 0.823 26 S HN 0.371 nan 8.310 nan 0.000 0.469 27 Q N 1.170 121.029 119.800 0.099 0.000 2.119 27 Q HA 0.171 4.510 4.340 -0.002 0.000 0.201 27 Q C 2.364 178.405 176.000 0.068 0.000 0.972 27 Q CA 1.025 56.872 55.803 0.073 0.000 0.847 27 Q CB -0.610 28.152 28.738 0.040 0.000 0.903 27 Q HN 0.587 nan 8.270 nan 0.000 0.433 28 L N -0.165 121.076 121.223 0.029 0.000 2.046 28 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 28 L C 2.622 179.523 176.870 0.053 0.000 1.077 28 L CA 1.249 56.085 54.840 -0.006 0.000 0.747 28 L CB -0.620 41.372 42.059 -0.113 0.000 0.896 28 L HN 0.378 nan 8.230 nan 0.000 0.432 29 H N 0.143 119.198 119.070 -0.025 0.000 2.389 29 H HA -0.136 4.419 4.556 -0.002 0.000 0.299 29 H C 2.105 177.442 175.328 0.015 0.000 1.081 29 H CA 1.369 57.411 56.048 -0.008 0.000 1.345 29 H CB 0.427 30.196 29.762 0.011 0.000 1.393 29 H HN 0.338 nan 8.280 nan 0.000 0.520 30 A N 0.584 123.428 122.820 0.040 0.000 1.902 30 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 30 A C 2.274 179.828 177.584 -0.049 0.000 1.181 30 A CA 1.244 53.274 52.037 -0.012 0.000 0.623 30 A CB -1.125 17.911 19.000 0.059 0.000 0.818 30 A HN 0.481 nan 8.150 nan 0.000 0.443 31 F N 0.308 120.175 119.950 -0.140 0.000 2.186 31 F HA -0.112 4.414 4.527 -0.002 0.000 0.299 31 F C 2.290 177.943 175.800 -0.245 0.000 1.090 31 F CA 1.656 59.550 58.000 -0.177 0.000 1.307 31 F CB -0.120 38.781 39.000 -0.166 0.000 1.019 31 F HN 0.032 nan 8.300 nan 0.000 0.489 32 V N 0.105 119.951 119.914 -0.113 0.000 2.343 32 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 32 V C 2.427 178.339 176.094 -0.303 0.000 1.051 32 V CA 1.854 64.025 62.300 -0.214 0.000 1.036 32 V CB -0.591 31.135 31.823 -0.163 0.000 0.654 32 V HN 0.328 nan 8.190 nan 0.000 0.451 33 Q N -0.399 119.192 119.800 -0.348 0.000 2.079 33 Q HA -0.241 4.098 4.340 -0.002 0.000 0.200 33 Q C 2.267 178.116 176.000 -0.250 0.000 0.974 33 Q CA 1.896 57.521 55.803 -0.297 0.000 0.840 33 Q CB -0.383 28.173 28.738 -0.304 0.000 0.898 33 Q HN 0.779 nan 8.270 nan 0.000 0.430 34 Q N 0.679 120.308 119.800 -0.286 0.000 2.135 34 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 34 Q C 0.515 176.317 176.000 -0.331 0.000 0.981 34 Q CA 1.694 57.325 55.803 -0.287 0.000 0.856 34 Q CB 0.081 28.622 28.738 -0.328 0.000 0.902 34 Q HN 0.359 nan 8.270 nan 0.000 0.425 35 N N -0.181 118.243 118.700 -0.460 0.000 2.230 35 N HA 0.038 4.777 4.740 -0.002 0.000 0.202 35 N C -0.864 174.483 175.510 -0.271 0.000 1.119 35 N CA -0.067 52.733 53.050 -0.416 0.000 0.851 35 N CB 0.782 38.831 38.487 -0.731 0.000 0.990 35 N HN 0.076 nan 8.380 nan 0.000 0.497 36 Q N 0.488 120.149 119.800 -0.233 0.000 2.435 36 Q HA -0.196 4.143 4.340 -0.002 0.000 0.312 36 Q C -0.755 175.157 176.000 -0.146 0.000 1.333 36 Q CA 0.713 56.420 55.803 -0.160 0.000 0.883 36 Q CB -1.841 26.830 28.738 -0.112 0.000 1.170 36 Q HN 0.557 nan 8.270 nan 0.000 0.443 37 L N 0.693 121.807 121.223 -0.180 0.000 2.410 37 L HA 0.103 4.443 4.340 -0.002 0.000 0.273 37 L C 1.632 178.437 176.870 -0.108 0.000 1.152 37 L CA 0.014 54.766 54.840 -0.147 0.000 0.855 37 L CB 0.422 42.382 42.059 -0.165 0.000 1.129 37 L HN 0.047 nan 8.230 nan 0.000 0.463 38 R N 2.688 123.117 120.500 -0.119 0.000 2.373 38 R HA 0.338 4.677 4.340 -0.002 0.000 0.221 38 R C 0.007 176.164 176.300 -0.238 0.000 0.893 38 R CA 0.177 56.207 56.100 -0.117 0.000 1.049 38 R CB 0.775 31.017 30.300 -0.097 0.000 1.119 38 R HN 0.636 nan 8.270 nan 0.000 0.535 39 A N 0.622 123.205 122.820 -0.395 0.000 3.124 39 A HA 0.689 5.008 4.320 -0.002 0.000 0.295 39 A C -0.744 176.498 177.584 -0.570 0.000 1.199 39 A CA -0.292 51.108 52.037 -1.062 0.000 0.845 39 A CB 0.255 18.478 19.000 -1.294 0.000 1.381 39 A HN 0.121 nan 8.150 nan 0.000 0.537 40 A N 0.697 123.451 122.820 -0.110 0.000 2.313 40 A HA 1.001 5.320 4.320 -0.002 0.000 0.323 40 A C -0.746 177.109 177.584 0.452 0.000 1.133 40 A CA -0.448 51.680 52.037 0.152 0.000 0.847 40 A CB 0.930 19.952 19.000 0.036 0.000 1.308 40 A HN 1.915 nan 8.150 nan 0.000 0.475 41 W N 0.033 121.392 121.300 0.098 0.000 3.137 41 W HA 0.647 5.306 4.660 -0.002 0.000 0.324 41 W C -1.893 174.673 176.519 0.078 0.000 1.253 41 W CA -0.938 56.473 57.345 0.111 0.000 1.183 41 W CB 0.693 30.237 29.460 0.140 0.000 1.424 41 W HN 0.417 nan 8.180 nan 0.000 0.566 42 I N 3.922 124.513 120.570 0.034 0.000 2.363 42 I HA 0.215 4.384 4.170 -0.002 0.000 0.292 42 I C 1.122 177.148 176.117 -0.152 0.000 1.075 42 I CA 0.106 61.338 61.300 -0.114 0.000 1.333 42 I CB -0.043 37.953 38.000 -0.006 0.000 1.415 42 I HN 0.923 nan 8.210 nan 0.000 0.502 43 A N 5.189 127.787 122.820 -0.370 0.000 2.132 43 A HA 0.509 4.828 4.320 -0.002 0.000 0.213 43 A C 1.046 178.629 177.584 -0.002 0.000 1.154 43 A CA 0.673 52.624 52.037 -0.144 0.000 0.753 43 A CB 0.106 18.992 19.000 -0.190 0.000 0.826 43 A HN 0.800 nan 8.150 nan 0.000 0.469 44 G N -2.105 106.668 108.800 -0.044 0.000 2.733 44 G HA2 0.456 4.415 3.960 -0.002 0.000 0.297 44 G HA3 0.456 4.415 3.960 -0.002 0.000 0.297 44 G C -1.516 173.362 174.900 -0.036 0.000 1.452 44 G CA 0.188 45.274 45.100 -0.024 0.000 0.940 44 G HN 0.765 nan 8.290 nan 0.000 0.547 45 C N 0.883 120.172 119.300 -0.018 0.000 3.113 45 C HA 0.904 5.363 4.460 -0.002 0.000 0.376 45 C C -0.464 174.522 174.990 -0.008 0.000 1.077 45 C CA 0.110 59.115 59.018 -0.022 0.000 1.253 45 C CB 0.957 28.686 27.740 -0.020 0.000 1.637 45 C HN 1.238 nan 8.230 nan 0.000 0.535 46 T N 2.801 117.348 114.554 -0.011 0.000 2.894 46 T HA 0.885 5.234 4.350 -0.002 0.000 0.309 46 T C -0.244 174.456 174.700 -0.000 0.000 1.208 46 T CA 0.833 62.933 62.100 -0.001 0.000 1.016 46 T CB 1.496 70.362 68.868 -0.003 0.000 1.192 46 T HN 2.320 nan 8.240 nan 0.000 0.491 47 G N 1.648 110.455 108.800 0.012 0.000 2.344 47 G HA2 0.500 4.459 3.960 -0.002 0.000 0.282 47 G HA3 0.500 4.459 3.960 -0.002 0.000 0.282 47 G C -1.218 173.702 174.900 0.032 0.000 1.281 47 G CA 0.052 45.161 45.100 0.015 0.000 0.877 47 G HN 1.577 nan 8.290 nan 0.000 0.494 48 S N -1.138 114.585 115.700 0.038 0.000 2.564 48 S HA 0.873 5.342 4.470 -0.002 0.000 0.274 48 S C -0.990 173.655 174.600 0.074 0.000 1.124 48 S CA -0.801 57.436 58.200 0.062 0.000 0.869 48 S CB 2.055 65.283 63.200 0.047 0.000 1.105 48 S HN 0.926 nan 8.310 nan 0.000 0.472 49 L N 0.828 122.125 121.223 0.123 0.000 2.350 49 L HA 0.605 4.944 4.340 -0.002 0.000 0.260 49 L C 0.409 177.397 176.870 0.196 0.000 1.015 49 L CA -0.843 54.072 54.840 0.124 0.000 0.821 49 L CB 2.412 44.523 42.059 0.086 0.000 1.370 49 L HN 0.851 nan 8.230 nan 0.000 0.416 50 T N -2.115 112.529 114.554 0.151 0.000 3.111 50 T HA 0.120 4.470 4.350 -0.002 0.000 0.236 50 T C -0.179 174.635 174.700 0.191 0.000 0.984 50 T CA 0.215 62.415 62.100 0.167 0.000 1.195 50 T CB 0.308 69.229 68.868 0.090 0.000 0.929 50 T HN 0.479 nan 8.240 nan 0.000 0.431 51 D N 1.619 122.077 120.400 0.096 0.000 2.175 51 D HA 0.550 5.189 4.640 -0.002 0.000 0.248 51 D C -0.856 175.426 176.300 -0.030 0.000 1.047 51 D CA -0.092 53.937 54.000 0.047 0.000 0.883 51 D CB 2.390 43.202 40.800 0.021 0.000 1.180 51 D HN 0.016 nan 8.370 nan 0.000 0.438 52 V N 0.769 120.617 119.914 -0.111 0.000 2.638 52 V HA 0.666 4.785 4.120 -0.002 0.000 0.306 52 V C -0.421 175.570 176.094 -0.170 0.000 1.052 52 V CA -0.888 61.288 62.300 -0.207 0.000 0.885 52 V CB 1.851 33.385 31.823 -0.482 0.000 0.999 52 V HN 0.697 nan 8.190 nan 0.000 0.424 53 A N 6.123 128.851 122.820 -0.152 0.000 2.310 53 A HA 0.918 5.237 4.320 -0.002 0.000 0.304 53 A C -1.085 176.392 177.584 -0.178 0.000 1.231 53 A CA -0.351 51.587 52.037 -0.166 0.000 0.799 53 A CB 0.648 19.549 19.000 -0.165 0.000 1.162 53 A HN 0.771 nan 8.150 nan 0.000 0.486 54 L N 1.705 122.788 121.223 -0.233 0.000 2.388 54 L HA 0.632 4.971 4.340 -0.002 0.000 0.264 54 L C 0.113 176.765 176.870 -0.364 0.000 0.998 54 L CA -0.690 54.005 54.840 -0.243 0.000 0.817 54 L CB 2.492 44.428 42.059 -0.205 0.000 1.338 54 L HN 0.797 nan 8.230 nan 0.000 0.414 55 R N 1.669 122.051 120.500 -0.196 0.000 2.288 55 R HA 0.411 4.750 4.340 -0.002 0.000 0.326 55 R C -1.233 175.023 176.300 -0.073 0.000 0.959 55 R CA -0.571 55.428 56.100 -0.169 0.000 0.834 55 R CB 0.700 30.995 30.300 -0.008 0.000 1.157 55 R HN 0.359 nan 8.270 nan 0.000 0.470 56 Y N 1.666 121.951 120.300 -0.024 0.000 2.357 56 Y HA 0.164 4.713 4.550 -0.001 0.000 0.340 56 Y C 0.979 176.852 175.900 -0.044 0.000 1.260 56 Y CA -0.770 57.308 58.100 -0.036 0.000 1.425 56 Y CB 0.425 38.868 38.460 -0.029 0.000 1.326 56 Y HN 0.634 nan 8.280 nan 0.000 0.580 57 A N 1.244 124.145 122.820 0.135 0.000 2.583 57 A HA 0.336 4.655 4.320 -0.002 0.000 0.249 57 A C 1.517 179.125 177.584 0.039 0.000 1.035 57 A CA 0.856 52.921 52.037 0.047 0.000 0.777 57 A CB -1.336 17.678 19.000 0.023 0.000 0.942 57 A HN 1.594 nan 8.150 nan 0.000 0.516 58 G N 1.314 110.120 108.800 0.009 0.000 2.189 58 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.267 58 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.267 58 G C 0.225 175.129 174.900 0.007 0.000 0.975 58 G CA 0.764 45.868 45.100 0.007 0.000 0.644 58 G HN 0.932 nan 8.290 nan 0.000 0.537 59 Q N -0.516 119.290 119.800 0.012 0.000 2.227 59 Q HA 0.589 4.928 4.340 -0.002 0.000 0.245 59 Q C 0.968 176.950 176.000 -0.029 0.000 0.926 59 Q CA -0.356 55.451 55.803 0.007 0.000 0.895 59 Q CB 1.667 30.427 28.738 0.036 0.000 1.230 59 Q HN 0.344 nan 8.270 nan 0.000 0.450 60 E N 1.032 121.216 120.200 -0.026 0.000 2.127 60 E HA 0.166 4.515 4.350 -0.002 0.000 0.191 60 E C -0.223 176.347 176.600 -0.051 0.000 0.964 60 E CA 0.518 56.895 56.400 -0.039 0.000 0.832 60 E CB 0.273 29.960 29.700 -0.021 0.000 0.790 60 E HN 0.678 nan 8.360 nan 0.000 0.465 61 A N 0.240 123.031 122.820 -0.048 0.000 2.407 61 A HA 0.386 4.705 4.320 -0.002 0.000 0.248 61 A C 0.032 177.553 177.584 -0.106 0.000 1.082 61 A CA -0.045 51.953 52.037 -0.064 0.000 0.785 61 A CB 0.423 19.394 19.000 -0.048 0.000 1.020 61 A HN 0.166 nan 8.150 nan 0.000 0.489 62 T N 2.034 116.517 114.554 -0.118 0.000 2.845 62 T HA 0.447 4.796 4.350 -0.002 0.000 0.288 62 T C 0.116 174.701 174.700 -0.192 0.000 0.980 62 T CA 0.122 62.122 62.100 -0.167 0.000 1.071 62 T CB 0.760 69.540 68.868 -0.146 0.000 0.941 62 T HN 0.608 nan 8.240 nan 0.000 0.487 63 T N 3.420 117.794 114.554 -0.300 0.000 2.744 63 T HA 0.379 4.728 4.350 -0.002 0.000 0.291 63 T C 0.074 174.654 174.700 -0.200 0.000 0.957 63 T CA -0.493 61.444 62.100 -0.272 0.000 1.002 63 T CB 0.640 69.222 68.868 -0.477 0.000 0.919 63 T HN 0.441 nan 8.240 nan 0.000 0.468 64 S N 3.905 119.537 115.700 -0.114 0.000 2.437 64 S HA 0.635 5.104 4.470 -0.002 0.000 0.305 64 S C -0.375 174.204 174.600 -0.036 0.000 1.109 64 S CA -0.779 57.371 58.200 -0.083 0.000 1.099 64 S CB 0.405 63.568 63.200 -0.062 0.000 1.004 64 S HN 0.470 nan 8.310 nan 0.000 0.475 65 L N 2.223 123.425 121.223 -0.035 0.000 2.354 65 L HA 0.724 5.063 4.340 -0.002 0.000 0.264 65 L C -0.325 176.607 176.870 0.103 0.000 1.008 65 L CA -0.721 54.147 54.840 0.048 0.000 0.819 65 L CB 2.485 44.571 42.059 0.044 0.000 1.339 65 L HN 0.464 nan 8.230 nan 0.000 0.420 66 T N 0.388 115.067 114.554 0.208 0.000 2.916 66 T HA 0.801 5.150 4.350 -0.002 0.000 0.298 66 T C -0.099 174.772 174.700 0.286 0.000 1.031 66 T CA -0.246 61.991 62.100 0.229 0.000 0.993 66 T CB 2.198 71.135 68.868 0.114 0.000 1.045 66 T HN 1.019 nan 8.240 nan 0.000 0.454 67 G N 1.310 110.279 108.800 0.281 0.000 2.512 67 G HA2 0.430 4.389 3.960 -0.002 0.000 0.181 67 G HA3 0.430 4.389 3.960 -0.002 0.000 0.181 67 G C -1.454 173.395 174.900 -0.086 0.000 1.173 67 G CA -0.555 44.547 45.100 0.003 0.000 0.988 67 G HN 0.680 nan 8.290 nan 0.000 0.485 68 T N 1.470 115.772 114.554 -0.419 0.000 2.864 68 T HA 0.676 5.025 4.350 -0.002 0.000 0.310 68 T C -1.385 173.032 174.700 -0.472 0.000 1.040 68 T CA 0.030 61.965 62.100 -0.276 0.000 0.977 68 T CB 0.333 69.073 68.868 -0.214 0.000 0.976 68 T HN 0.341 nan 8.240 nan 0.000 0.459 69 F N 1.220 121.173 119.950 0.005 0.000 2.577 69 F HA 0.572 5.099 4.527 -0.001 0.000 0.318 69 F C 0.470 176.274 175.800 0.007 0.000 1.065 69 F CA -1.228 56.778 58.000 0.011 0.000 0.929 69 F CB 1.590 40.604 39.000 0.023 0.000 1.237 69 F HN 0.198 nan 8.300 nan 0.000 0.468 70 E N 1.275 121.603 120.200 0.213 0.000 2.179 70 E HA 0.395 4.745 4.350 -0.002 0.000 0.275 70 E C -1.006 175.666 176.600 0.120 0.000 0.945 70 E CA -0.705 55.767 56.400 0.120 0.000 0.792 70 E CB 2.554 32.296 29.700 0.071 0.000 1.125 70 E HN 0.244 nan 8.360 nan 0.000 0.397 71 V N 5.024 124.987 119.914 0.080 0.000 2.408 71 V HA 0.110 4.229 4.120 -0.002 0.000 0.267 71 V C 1.515 177.639 176.094 0.051 0.000 1.047 71 V CA 0.156 62.491 62.300 0.060 0.000 0.937 71 V CB 0.356 32.203 31.823 0.040 0.000 0.999 71 V HN 0.664 nan 8.190 nan 0.000 0.472 72 I N 3.196 123.799 120.570 0.054 0.000 2.731 72 I HA 0.073 4.242 4.170 -0.002 0.000 0.260 72 I C 0.818 176.961 176.117 0.042 0.000 1.138 72 I CA 0.774 62.102 61.300 0.048 0.000 1.461 72 I CB 0.478 38.510 38.000 0.053 0.000 1.128 72 I HN 0.760 nan 8.210 nan 0.000 0.438 73 S N 0.686 116.413 115.700 0.046 0.000 2.535 73 S HA 0.572 5.041 4.470 -0.002 0.000 0.272 73 S C -1.210 173.420 174.600 0.051 0.000 1.149 73 S CA -0.777 57.452 58.200 0.047 0.000 0.888 73 S CB 2.382 65.614 63.200 0.054 0.000 1.110 73 S HN 0.056 nan 8.310 nan 0.000 0.463 74 L N 2.628 123.879 121.223 0.046 0.000 2.446 74 L HA 0.689 5.028 4.340 -0.002 0.000 0.268 74 L C -1.581 175.319 176.870 0.049 0.000 0.975 74 L CA -0.151 54.716 54.840 0.045 0.000 0.848 74 L CB 1.313 43.384 42.059 0.021 0.000 1.225 74 L HN 0.877 nan 8.230 nan 0.000 0.410 75 N N 3.200 121.936 118.700 0.061 0.000 2.312 75 N HA 0.930 5.669 4.740 -0.002 0.000 0.296 75 N C -0.421 175.094 175.510 0.008 0.000 1.193 75 N CA 0.067 53.152 53.050 0.058 0.000 0.773 75 N CB 2.491 41.013 38.487 0.058 0.000 1.435 75 N HN 0.896 nan 8.380 nan 0.000 0.484 76 G N -0.564 108.257 108.800 0.034 0.000 2.361 76 G HA2 0.097 4.056 3.960 -0.002 0.000 0.331 76 G HA3 0.097 4.056 3.960 -0.002 0.000 0.331 76 G C -1.113 173.851 174.900 0.107 0.000 1.324 76 G CA -0.649 44.437 45.100 -0.025 0.000 0.984 76 G HN 0.628 nan 8.290 nan 0.000 0.586 77 T N -1.524 113.082 114.554 0.088 0.000 2.945 77 T HA 0.883 5.232 4.350 -0.002 0.000 0.286 77 T C 0.079 174.889 174.700 0.183 0.000 1.025 77 T CA -0.091 62.134 62.100 0.208 0.000 1.039 77 T CB 1.713 70.642 68.868 0.101 0.000 1.068 77 T HN 1.976 nan 8.240 nan 0.000 0.497 78 L N -1.359 120.014 121.223 0.251 0.000 2.582 78 L HA 0.904 5.243 4.340 -0.002 0.000 0.257 78 L C -1.310 175.673 176.870 0.188 0.000 0.974 78 L CA -1.081 53.855 54.840 0.160 0.000 0.851 78 L CB 2.317 44.405 42.059 0.048 0.000 1.424 78 L HN 0.966 nan 8.230 nan 0.000 0.412 79 E N 2.045 122.331 120.200 0.143 0.000 2.425 79 E HA 0.319 4.668 4.350 -0.002 0.000 0.272 79 E C -0.005 176.638 176.600 0.071 0.000 1.061 79 E CA -0.822 55.637 56.400 0.099 0.000 0.877 79 E CB 1.338 31.134 29.700 0.159 0.000 1.590 79 E HN 0.728 nan 8.360 nan 0.000 0.462 80 L N 0.258 121.499 121.223 0.031 0.000 2.010 80 L HA -0.224 4.115 4.340 -0.002 0.000 0.219 80 L C 1.824 178.765 176.870 0.118 0.000 1.077 80 L CA 3.011 57.865 54.840 0.023 0.000 0.773 80 L CB -0.604 41.459 42.059 0.006 0.000 0.892 80 L HN 0.851 nan 8.230 nan 0.000 0.436 81 T N -3.674 110.953 114.554 0.123 0.000 3.331 81 T HA 0.559 4.908 4.350 -0.002 0.000 0.282 81 T C 0.066 174.838 174.700 0.120 0.000 1.010 81 T CA 0.036 62.219 62.100 0.139 0.000 0.928 81 T CB 0.494 69.422 68.868 0.100 0.000 1.154 81 T HN 0.361 nan 8.240 nan 0.000 0.516 82 G N 0.682 109.562 108.800 0.133 0.000 2.523 82 G HA2 0.579 4.538 3.960 -0.002 0.000 0.291 82 G HA3 0.579 4.538 3.960 -0.002 0.000 0.291 82 G C -2.110 172.861 174.900 0.119 0.000 1.450 82 G CA -0.712 44.459 45.100 0.118 0.000 0.790 82 G HN 0.515 nan 8.290 nan 0.000 0.496 83 E N -0.591 119.677 120.200 0.114 0.000 2.417 83 E HA 0.396 4.745 4.350 -0.002 0.000 0.280 83 E C -2.040 174.666 176.600 0.176 0.000 1.112 83 E CA -0.868 55.596 56.400 0.106 0.000 0.863 83 E CB 1.439 31.134 29.700 -0.009 0.000 1.346 83 E HN 0.823 nan 8.360 nan 0.000 0.443 84 H N 0.605 119.696 119.070 0.035 0.000 3.221 84 H HA 0.500 5.056 4.556 -0.000 0.000 0.324 84 H C -1.413 173.899 175.328 -0.025 0.000 1.212 84 H CA -0.476 55.611 56.048 0.065 0.000 1.624 84 H CB 0.498 30.276 29.762 0.028 0.000 1.899 84 H HN 0.332 nan 8.280 nan 0.000 0.538 85 L N 4.681 125.987 121.223 0.138 0.000 2.365 85 L HA 0.464 4.803 4.340 -0.002 0.000 0.273 85 L C -0.431 176.535 176.870 0.160 0.000 1.000 85 L CA -0.746 54.110 54.840 0.027 0.000 0.819 85 L CB 2.469 44.519 42.059 -0.016 0.000 1.284 85 L HN 0.621 nan 8.230 nan 0.000 0.418 86 H N 2.562 121.637 119.070 0.008 0.000 2.524 86 H HA 0.626 5.181 4.556 -0.002 0.000 0.353 86 H C -1.224 174.122 175.328 0.029 0.000 1.136 86 H CA -0.921 55.148 56.048 0.036 0.000 1.193 86 H CB 3.135 32.925 29.762 0.047 0.000 1.558 86 H HN 0.287 nan 8.280 nan 0.000 0.515 87 L N 2.066 123.372 121.223 0.139 0.000 2.381 87 L HA 0.724 5.063 4.340 -0.002 0.000 0.268 87 L C -1.318 175.587 176.870 0.059 0.000 0.997 87 L CA -0.506 54.381 54.840 0.079 0.000 0.818 87 L CB 1.726 43.813 42.059 0.046 0.000 1.310 87 L HN 0.721 nan 8.230 nan 0.000 0.416 88 A N 4.602 127.454 122.820 0.053 0.000 2.343 88 A HA 0.778 5.097 4.320 -0.002 0.000 0.308 88 A C -1.157 176.457 177.584 0.049 0.000 1.092 88 A CA -0.208 51.859 52.037 0.050 0.000 0.751 88 A CB 1.350 20.383 19.000 0.056 0.000 1.203 88 A HN 1.204 nan 8.150 nan 0.000 0.452 89 V N 0.514 120.460 119.914 0.053 0.000 2.864 89 V HA 0.963 5.082 4.120 -0.002 0.000 0.314 89 V C -0.052 176.146 176.094 0.173 0.000 1.073 89 V CA -0.327 62.031 62.300 0.096 0.000 0.956 89 V CB 1.564 33.399 31.823 0.020 0.000 1.023 89 V HN 1.314 nan 8.190 nan 0.000 0.435 90 S N 0.981 116.809 115.700 0.214 0.000 2.532 90 S HA 0.795 5.264 4.470 -0.002 0.000 0.301 90 S C -0.807 173.921 174.600 0.213 0.000 1.083 90 S CA -0.509 57.804 58.200 0.188 0.000 1.025 90 S CB 1.762 65.025 63.200 0.105 0.000 1.056 90 S HN 1.170 nan 8.310 nan 0.000 0.494 91 D N 0.125 120.604 120.400 0.131 0.000 2.569 91 D HA 0.498 5.137 4.640 -0.002 0.000 0.266 91 D C -2.282 173.954 176.300 -0.108 0.000 1.164 91 D CA -2.162 51.806 54.000 -0.053 0.000 1.071 91 D CB -0.603 40.174 40.800 -0.038 0.000 1.183 91 D HN 0.254 nan 8.370 nan 0.000 0.613 92 P HA -0.065 nan 4.420 nan 0.000 0.229 92 P C -0.085 176.900 177.300 -0.525 0.000 1.150 92 P CA 1.118 63.974 63.100 -0.406 0.000 0.765 92 P CB -0.140 31.229 31.700 -0.552 0.000 0.783 93 Y N -2.770 117.508 120.300 -0.036 0.000 2.481 93 Y HA 0.400 4.949 4.550 -0.002 0.000 0.247 93 Y C 1.902 177.800 175.900 -0.004 0.000 1.151 93 Y CA 0.296 58.385 58.100 -0.018 0.000 1.238 93 Y CB -0.008 38.442 38.460 -0.015 0.000 1.179 93 Y HN -0.033 nan 8.280 nan 0.000 0.524 94 G N -0.121 108.734 108.800 0.092 0.000 2.199 94 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.254 94 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.254 94 G C 0.368 175.323 174.900 0.091 0.000 0.982 94 G CA 0.235 45.380 45.100 0.075 0.000 0.632 94 G HN 0.129 nan 8.290 nan 0.000 0.529 98 G N 0.396 109.221 108.800 0.041 0.000 2.660 98 G HA2 0.885 4.844 3.960 -0.002 0.000 0.294 98 G HA3 0.885 4.844 3.960 -0.002 0.000 0.294 98 G C -0.906 174.061 174.900 0.112 0.000 1.369 98 G CA -0.086 45.050 45.100 0.060 0.000 0.912 98 G HN 0.967 nan 8.290 nan 0.000 0.479 99 G N -1.047 107.792 108.800 0.065 0.000 2.340 99 G HA2 0.460 4.419 3.960 -0.002 0.000 0.299 99 G HA3 0.460 4.419 3.960 -0.002 0.000 0.299 99 G C -1.283 173.571 174.900 -0.076 0.000 1.291 99 G CA -0.649 44.477 45.100 0.043 0.000 0.841 99 G HN 0.963 nan 8.290 nan 0.000 0.500 104 G N -0.174 108.547 108.800 -0.133 0.000 2.273 104 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.162 104 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.162 104 G C 0.046 174.917 174.900 -0.048 0.000 1.006 104 G CA -0.157 44.893 45.100 -0.083 0.000 0.704 104 G HN 0.755 nan 8.290 nan 0.000 0.487 105 C N 3.159 122.445 119.300 -0.024 0.000 2.482 105 C HA 0.684 5.143 4.460 -0.002 0.000 0.378 105 C C 1.026 176.028 174.990 0.021 0.000 1.284 105 C CA 0.487 59.501 59.018 -0.007 0.000 1.826 105 C CB -0.430 27.319 27.740 0.015 0.000 2.473 105 C HN 0.694 nan 8.230 nan 0.000 0.562 106 T N 0.823 115.389 114.554 0.020 0.000 2.823 106 T HA 0.569 4.918 4.350 -0.002 0.000 0.279 106 T C -0.386 174.337 174.700 0.038 0.000 0.998 106 T CA -0.636 61.483 62.100 0.031 0.000 0.994 106 T CB 0.944 69.829 68.868 0.029 0.000 0.960 106 T HN 0.352 nan 8.240 nan 0.000 0.448 107 V N 3.929 123.863 119.914 0.034 0.000 2.655 107 V HA 0.201 4.320 4.120 -0.002 0.000 0.300 107 V C 1.697 177.813 176.094 0.036 0.000 1.044 107 V CA -0.134 62.186 62.300 0.033 0.000 1.095 107 V CB 0.562 32.398 31.823 0.022 0.000 0.952 107 V HN 1.008 nan 8.190 nan 0.000 0.485 108 R N 2.665 123.190 120.500 0.042 0.000 2.039 108 R HA -0.021 4.318 4.340 -0.002 0.000 0.218 108 R C 2.030 178.345 176.300 0.024 0.000 1.220 108 R CA 1.512 57.636 56.100 0.039 0.000 0.993 108 R CB -0.153 30.177 30.300 0.050 0.000 0.881 108 R HN 0.896 nan 8.270 nan 0.000 0.450 109 T N -4.052 110.514 114.554 0.021 0.000 2.999 109 T HA 0.220 4.569 4.350 -0.002 0.000 0.247 109 T C 0.546 175.251 174.700 0.009 0.000 1.012 109 T CA 0.374 62.482 62.100 0.012 0.000 1.048 109 T CB 0.758 69.630 68.868 0.008 0.000 1.020 109 T HN 0.238 nan 8.240 nan 0.000 0.478 110 T N 0.022 114.582 114.554 0.010 0.000 2.774 110 T HA 0.535 4.885 4.350 -0.002 0.000 0.325 110 T C -2.729 171.972 174.700 0.001 0.000 1.753 110 T CA -0.639 61.462 62.100 0.003 0.000 1.024 110 T CB 1.508 70.374 68.868 -0.002 0.000 1.628 110 T HN 0.304 nan 8.240 nan 0.000 0.497 111 L N 2.799 124.015 121.223 -0.010 0.000 2.541 111 L HA 0.589 4.928 4.340 -0.002 0.000 0.266 111 L C -0.901 175.946 176.870 -0.038 0.000 0.966 111 L CA -0.112 54.717 54.840 -0.018 0.000 0.871 111 L CB 1.699 43.748 42.059 -0.018 0.000 1.232 111 L HN 0.704 nan 8.230 nan 0.000 0.408 112 E N 5.307 125.484 120.200 -0.038 0.000 2.174 112 E HA 0.656 5.005 4.350 -0.002 0.000 0.282 112 E C -1.277 175.282 176.600 -0.067 0.000 0.992 112 E CA -0.455 55.914 56.400 -0.051 0.000 0.803 112 E CB 1.785 31.463 29.700 -0.037 0.000 1.090 112 E HN 0.456 nan 8.360 nan 0.000 0.396 113 L N 2.384 123.548 121.223 -0.099 0.000 2.401 113 L HA 0.523 4.862 4.340 -0.002 0.000 0.266 113 L C -1.040 175.758 176.870 -0.120 0.000 0.991 113 L CA -1.058 53.710 54.840 -0.120 0.000 0.818 113 L CB 2.166 44.119 42.059 -0.176 0.000 1.321 113 L HN 0.264 nan 8.230 nan 0.000 0.413 114 V N 3.707 123.561 119.914 -0.100 0.000 2.376 114 V HA 0.460 4.579 4.120 -0.002 0.000 0.287 114 V C -0.553 175.486 176.094 -0.092 0.000 1.015 114 V CA -0.334 61.927 62.300 -0.065 0.000 0.834 114 V CB 1.684 33.466 31.823 -0.067 0.000 1.001 114 V HN 0.404 nan 8.190 nan 0.000 0.428 115 I N 4.127 124.662 120.570 -0.059 0.000 2.377 115 I HA 0.682 4.851 4.170 -0.002 0.000 0.293 115 I C 0.843 176.847 176.117 -0.188 0.000 0.987 115 I CA 0.060 61.269 61.300 -0.153 0.000 1.185 115 I CB 1.746 39.683 38.000 -0.105 0.000 1.341 115 I HN 0.626 nan 8.210 nan 0.000 0.455 116 G N 3.433 111.802 108.800 -0.718 0.000 2.367 116 G HA2 0.624 4.583 3.960 -0.002 0.000 0.314 116 G HA3 0.624 4.583 3.960 -0.002 0.000 0.314 116 G C -0.966 173.643 174.900 -0.485 0.000 1.130 116 G CA -0.233 44.178 45.100 -1.148 0.000 0.864 116 G HN 0.543 nan 8.290 nan 0.000 0.486 117 E N 1.251 121.284 120.200 -0.278 0.000 2.248 117 E HA 0.483 4.832 4.350 -0.002 0.000 0.267 117 E C -0.963 175.614 176.600 -0.039 0.000 0.877 117 E CA -0.684 55.686 56.400 -0.051 0.000 0.759 117 E CB 1.485 31.215 29.700 0.050 0.000 1.182 117 E HN 0.292 nan 8.360 nan 0.000 0.418 118 L N 7.021 128.216 121.223 -0.046 0.000 2.321 118 L HA 0.379 4.718 4.340 -0.002 0.000 0.272 118 L C -1.837 174.969 176.870 -0.106 0.000 1.050 118 L CA -1.846 52.956 54.840 -0.063 0.000 0.893 118 L CB 1.243 43.246 42.059 -0.093 0.000 1.272 118 L HN 0.544 nan 8.230 nan 0.000 0.435 119 P HA -0.184 nan 4.420 nan 0.000 0.220 119 P C 1.210 178.476 177.300 -0.057 0.000 1.144 119 P CA 0.883 63.947 63.100 -0.061 0.000 0.800 119 P CB 0.370 32.045 31.700 -0.041 0.000 0.772 120 A N -2.082 120.707 122.820 -0.052 0.000 2.251 120 A HA 0.190 4.509 4.320 -0.002 0.000 0.209 120 A C 0.794 178.350 177.584 -0.047 0.000 1.187 120 A CA 0.437 52.452 52.037 -0.038 0.000 0.823 120 A CB -0.521 18.465 19.000 -0.023 0.000 0.846 120 A HN 0.122 nan 8.150 nan 0.000 0.486 121 L N -1.885 119.287 121.223 -0.084 0.000 2.283 121 L HA 0.603 4.942 4.340 -0.002 0.000 0.259 121 L C -0.603 176.178 176.870 -0.149 0.000 1.027 121 L CA -0.728 54.057 54.840 -0.092 0.000 0.828 121 L CB 2.407 44.416 42.059 -0.083 0.000 1.380 121 L HN -0.115 nan 8.230 nan 0.000 0.425 122 T N 0.552 115.052 114.554 -0.091 0.000 2.928 122 T HA 0.555 4.904 4.350 -0.002 0.000 0.296 122 T C -1.034 173.727 174.700 0.102 0.000 1.000 122 T CA -0.386 61.673 62.100 -0.070 0.000 0.989 122 T CB 0.971 69.831 68.868 -0.013 0.000 1.005 122 T HN 0.046 nan 8.240 nan 0.000 0.442 123 F N 2.726 122.668 119.950 -0.014 0.000 2.399 123 F HA 0.757 5.282 4.527 -0.002 0.000 0.334 123 F C 1.076 176.892 175.800 0.027 0.000 1.097 123 F CA -1.284 56.712 58.000 -0.007 0.000 1.076 123 F CB 1.462 40.473 39.000 0.019 0.000 1.162 123 F HN 0.628 nan 8.300 nan 0.000 0.495 124 S N 2.823 118.669 115.700 0.243 0.000 2.638 124 S HA 0.759 5.228 4.470 -0.002 0.000 0.274 124 S C -1.250 173.437 174.600 0.144 0.000 1.157 124 S CA -1.248 57.061 58.200 0.182 0.000 0.826 124 S CB 2.745 66.060 63.200 0.192 0.000 1.139 124 S HN 0.436 nan 8.310 nan 0.000 0.474 125 R N 1.688 122.251 120.500 0.105 0.000 2.337 125 R HA 0.516 4.855 4.340 -0.002 0.000 0.319 125 R C -0.917 175.412 176.300 0.047 0.000 0.954 125 R CA -0.456 55.687 56.100 0.071 0.000 0.840 125 R CB 1.183 31.517 30.300 0.058 0.000 1.164 125 R HN 0.690 nan 8.270 nan 0.000 0.472 126 Q N 3.030 122.846 119.800 0.028 0.000 2.345 126 Q HA 0.456 4.795 4.340 -0.002 0.000 0.268 126 Q C -2.362 173.626 176.000 -0.020 0.000 1.054 126 Q CA -2.330 53.456 55.803 -0.028 0.000 0.835 126 Q CB 2.456 31.113 28.738 -0.135 0.000 1.339 126 Q HN 0.293 nan 8.270 nan 0.000 0.447 127 P HA -0.011 nan 4.420 nan 0.000 0.267 127 P C -0.395 176.889 177.300 -0.027 0.000 1.209 127 P CA -0.001 63.089 63.100 -0.017 0.000 0.763 127 P CB 0.494 32.179 31.700 -0.024 0.000 0.816 128 C N 3.685 122.978 119.300 -0.013 0.000 2.273 128 C HA 0.549 5.008 4.460 -0.002 0.000 0.328 128 C C 1.905 176.873 174.990 -0.036 0.000 1.275 128 C CA -0.048 58.961 59.018 -0.015 0.000 1.704 128 C CB -0.608 27.139 27.740 0.012 0.000 2.326 128 C HN 0.728 nan 8.230 nan 0.000 0.517 129 A N 4.731 127.529 122.820 -0.037 0.000 2.121 129 A HA 0.012 4.331 4.320 -0.002 0.000 0.218 129 A C 1.520 179.075 177.584 -0.048 0.000 1.154 129 A CA 1.423 53.432 52.037 -0.045 0.000 0.679 129 A CB -0.290 18.689 19.000 -0.035 0.000 0.795 129 A HN 0.871 nan 8.150 nan 0.000 0.458 130 I N 0.097 120.647 120.570 -0.033 0.000 2.339 130 I HA -0.124 4.045 4.170 -0.002 0.000 0.245 130 I C 2.699 178.794 176.117 -0.036 0.000 1.096 130 I CA 1.748 63.033 61.300 -0.025 0.000 1.408 130 I CB -0.459 37.539 38.000 -0.004 0.000 1.092 130 I HN 0.355 nan 8.210 nan 0.000 0.423 131 S N 0.150 115.834 115.700 -0.027 0.000 2.446 131 S HA 0.229 4.698 4.470 -0.002 0.000 0.225 131 S C 1.879 176.340 174.600 -0.231 0.000 1.016 131 S CA 0.490 58.677 58.200 -0.021 0.000 0.943 131 S CB -0.208 63.060 63.200 0.113 0.000 0.786 131 S HN 0.624 nan 8.310 nan 0.000 0.508 132 G N -0.181 108.473 108.800 -0.243 0.000 2.157 132 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.248 132 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.248 132 G C -0.185 174.397 174.900 -0.530 0.000 0.979 132 G CA 0.485 45.341 45.100 -0.407 0.000 0.650 132 G HN 0.572 nan 8.290 nan 0.000 0.529 133 Y N 0.018 120.301 120.300 -0.027 0.000 2.634 133 Y HA 0.579 5.128 4.550 -0.002 0.000 0.340 133 Y C 0.038 175.918 175.900 -0.034 0.000 1.058 133 Y CA -1.630 56.449 58.100 -0.036 0.000 1.081 133 Y CB 0.972 39.402 38.460 -0.050 0.000 1.295 133 Y HN -0.028 nan 8.280 nan 0.000 0.487 134 D N 2.149 122.638 120.400 0.148 0.000 2.343 134 D HA 0.171 4.810 4.640 -0.002 0.000 0.255 134 D C -0.343 175.990 176.300 0.055 0.000 1.187 134 D CA 0.204 54.245 54.000 0.067 0.000 0.875 134 D CB 0.932 41.761 40.800 0.047 0.000 1.136 134 D HN 0.412 nan 8.370 nan 0.000 0.469 135 E N 0.770 120.997 120.200 0.045 0.000 2.299 135 E HA 0.279 4.629 4.350 -0.002 0.000 0.260 135 E C -0.219 176.399 176.600 0.030 0.000 0.944 135 E CA -1.203 55.219 56.400 0.038 0.000 0.815 135 E CB 1.855 31.583 29.700 0.047 0.000 1.252 135 E HN 0.180 nan 8.360 nan 0.000 0.418 136 L N 2.130 123.356 121.223 0.005 0.000 2.513 136 L HA 0.019 4.358 4.340 -0.002 0.000 0.272 136 L C -0.415 176.449 176.870 -0.009 0.000 1.187 136 L CA 0.698 55.507 54.840 -0.051 0.000 0.895 136 L CB -0.306 41.647 42.059 -0.176 0.000 1.147 136 L HN 0.444 nan 8.230 nan 0.000 0.483 137 H N 4.439 123.453 119.070 -0.094 0.000 2.529 137 H HA 0.663 5.219 4.556 0.000 0.000 0.348 137 H C -1.265 174.029 175.328 -0.056 0.000 1.079 137 H CA -0.769 55.227 56.048 -0.087 0.000 1.198 137 H CB 0.997 30.733 29.762 -0.044 0.000 1.521 137 H HN 0.551 nan 8.280 nan 0.000 0.514 138 I N 4.278 124.498 120.570 -0.584 0.000 2.406 138 I HA 0.410 4.579 4.170 -0.002 0.000 0.290 138 I C -0.289 175.502 176.117 -0.542 0.000 0.999 138 I CA -0.187 60.900 61.300 -0.354 0.000 1.124 138 I CB 1.612 39.521 38.000 -0.152 0.000 1.289 138 I HN 0.721 nan 8.210 nan 0.000 0.441 139 S N 2.667 118.207 115.700 -0.266 0.000 2.661 139 S HA 0.689 5.158 4.470 -0.002 0.000 0.285 139 S C -0.360 174.224 174.600 -0.027 0.000 1.138 139 S CA -0.866 57.243 58.200 -0.152 0.000 0.855 139 S CB 1.545 64.674 63.200 -0.118 0.000 1.136 139 S HN 0.514 nan 8.310 nan 0.000 0.484 140 S N -0.342 115.364 115.700 0.010 0.000 2.562 140 S HA 0.223 4.692 4.470 -0.002 0.000 0.281 140 S C 1.171 175.771 174.600 0.001 0.000 1.333 140 S CA -0.334 57.873 58.200 0.012 0.000 1.052 140 S CB 0.704 63.923 63.200 0.031 0.000 0.884 140 S HN 0.807 nan 8.310 nan 0.000 0.506 141 R N 3.439 123.931 120.500 -0.013 0.000 2.115 141 R HA 0.168 4.507 4.340 -0.002 0.000 0.230 141 R C 0.484 176.781 176.300 -0.005 0.000 1.111 141 R CA 1.365 57.453 56.100 -0.019 0.000 0.976 141 R CB -0.508 29.772 30.300 -0.033 0.000 0.870 141 R HN 0.717 nan 8.270 nan 0.000 0.445 142 L N 0.000 121.224 121.223 0.002 0.000 2.949 142 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 142 L CA 0.000 54.844 54.840 0.007 0.000 0.813 142 L CB 0.000 42.063 42.059 0.007 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502