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 1fe8_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIAMTQTTSS LSASLGQKVT IScRASQDIG NYLNWYQQKP DGTVRLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLES EDIATYFcQN GGTNPWTFGG DATA SEQUENCE GTKLEVKRAD AAPTTSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.315 176.300 0.025 0.000 2.045 1 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1 D CB 0.000 40.816 40.800 0.027 0.000 0.688 2 I N 1.188 121.774 120.570 0.027 0.000 2.533 2 I HA 0.399 4.570 4.170 0.001 0.000 0.284 2 I C 0.707 176.839 176.117 0.024 0.000 1.109 2 I CA -0.167 61.147 61.300 0.024 0.000 1.412 2 I CB 0.670 38.682 38.000 0.020 0.000 1.396 2 I HN 0.375 nan 8.210 nan 0.000 0.543 3 A N 8.658 131.494 122.820 0.026 0.000 2.328 3 A HA 0.670 4.991 4.320 0.001 0.000 0.284 3 A C -0.181 177.419 177.584 0.026 0.000 1.160 3 A CA -0.536 51.519 52.037 0.031 0.000 0.818 3 A CB 0.439 19.459 19.000 0.033 0.000 1.087 3 A HN 0.598 nan 8.150 nan 0.000 0.504 4 M N 2.517 122.132 119.600 0.026 0.000 2.149 4 M HA 0.364 4.845 4.480 0.001 0.000 0.342 4 M C -0.470 175.856 176.300 0.044 0.000 1.068 4 M CA -0.048 55.260 55.300 0.013 0.000 0.991 4 M CB 0.826 33.412 32.600 -0.023 0.000 1.596 4 M HN 0.582 nan 8.290 nan 0.000 0.439 5 T N 3.734 118.321 114.554 0.055 0.000 2.786 5 T HA 0.459 4.810 4.350 0.001 0.000 0.283 5 T C -0.108 174.652 174.700 0.100 0.000 0.992 5 T CA -0.600 61.544 62.100 0.074 0.000 0.954 5 T CB 1.175 70.084 68.868 0.067 0.000 0.934 5 T HN 0.464 nan 8.240 nan 0.000 0.440 6 Q N 2.081 121.952 119.800 0.118 0.000 2.431 6 Q HA 0.225 4.566 4.340 0.001 0.000 0.249 6 Q C 1.395 177.471 176.000 0.127 0.000 1.025 6 Q CA -0.480 55.417 55.803 0.158 0.000 0.835 6 Q CB 1.155 30.018 28.738 0.208 0.000 1.207 6 Q HN 0.921 nan 8.270 nan 0.000 0.490 7 T N -1.582 113.041 114.554 0.114 0.000 2.699 7 T HA -0.166 4.184 4.350 0.001 0.000 0.268 7 T C 1.224 175.974 174.700 0.083 0.000 1.036 7 T CA 1.601 63.753 62.100 0.087 0.000 1.147 7 T CB -0.289 68.624 68.868 0.075 0.000 0.862 7 T HN 0.576 nan 8.240 nan 0.000 0.446 8 T N 0.276 114.888 114.554 0.098 0.000 2.758 8 T HA 0.569 4.920 4.350 0.001 0.000 0.285 8 T C 1.048 175.814 174.700 0.110 0.000 0.981 8 T CA -0.203 61.950 62.100 0.088 0.000 0.965 8 T CB 1.758 70.673 68.868 0.078 0.000 0.927 8 T HN 0.276 nan 8.240 nan 0.000 0.448 9 S N 2.497 118.253 115.700 0.093 0.000 2.528 9 S HA 0.233 4.704 4.470 0.001 0.000 0.219 9 S C 0.763 175.428 174.600 0.108 0.000 0.985 9 S CA 0.068 58.331 58.200 0.104 0.000 0.914 9 S CB -0.374 62.871 63.200 0.074 0.000 0.776 9 S HN 1.190 nan 8.310 nan 0.000 0.526 10 S N 0.074 115.829 115.700 0.093 0.000 2.541 10 S HA 0.784 5.255 4.470 0.001 0.000 0.271 10 S C -1.249 173.402 174.600 0.086 0.000 1.133 10 S CA -0.933 57.323 58.200 0.093 0.000 0.876 10 S CB 1.566 64.806 63.200 0.066 0.000 1.105 10 S HN 0.293 nan 8.310 nan 0.000 0.470 11 L N 1.517 122.797 121.223 0.096 0.000 2.455 11 L HA 0.701 5.042 4.340 0.001 0.000 0.264 11 L C -0.730 176.194 176.870 0.090 0.000 0.968 11 L CA -0.529 54.358 54.840 0.078 0.000 0.827 11 L CB 2.494 44.592 42.059 0.065 0.000 1.317 11 L HN 0.843 nan 8.230 nan 0.000 0.407 12 S N 1.828 117.577 115.700 0.081 0.000 2.478 12 S HA 0.922 5.393 4.470 0.001 0.000 0.312 12 S C -0.792 173.854 174.600 0.077 0.000 1.094 12 S CA -0.144 58.118 58.200 0.105 0.000 1.081 12 S CB 1.460 64.734 63.200 0.123 0.000 1.007 12 S HN 0.744 nan 8.310 nan 0.000 0.475 13 A N 3.392 126.254 122.820 0.069 0.000 2.593 13 A HA 0.868 5.189 4.320 0.001 0.000 0.290 13 A C -0.634 176.968 177.584 0.030 0.000 1.126 13 A CA -0.762 51.297 52.037 0.036 0.000 0.695 13 A CB 1.429 20.432 19.000 0.006 0.000 1.290 13 A HN 0.735 nan 8.150 nan 0.000 0.414 14 S N -0.093 115.613 115.700 0.010 0.000 2.651 14 S HA 0.622 5.093 4.470 0.001 0.000 0.291 14 S C 0.051 174.639 174.600 -0.019 0.000 1.141 14 S CA -0.654 57.544 58.200 -0.002 0.000 1.027 14 S CB 0.838 64.037 63.200 -0.002 0.000 1.043 14 S HN 0.580 nan 8.310 nan 0.000 0.530 15 L N 1.598 122.806 121.223 -0.025 0.000 2.529 15 L HA 0.213 4.554 4.340 0.001 0.000 0.287 15 L C 1.651 178.499 176.870 -0.037 0.000 1.241 15 L CA 0.844 55.665 54.840 -0.032 0.000 0.857 15 L CB -0.432 41.608 42.059 -0.031 0.000 1.113 15 L HN 1.117 nan 8.230 nan 0.000 0.504 16 G N 1.291 110.062 108.800 -0.048 0.000 2.245 16 G HA2 -0.277 3.684 3.960 0.001 0.000 0.264 16 G HA3 -0.277 3.684 3.960 0.001 0.000 0.264 16 G C 0.386 175.250 174.900 -0.060 0.000 0.985 16 G CA 0.147 45.215 45.100 -0.053 0.000 0.625 16 G HN 0.637 nan 8.290 nan 0.000 0.536 17 Q N -0.116 119.648 119.800 -0.059 0.000 2.396 17 Q HA 0.496 4.837 4.340 0.001 0.000 0.221 17 Q C 0.260 176.205 176.000 -0.092 0.000 1.025 17 Q CA -0.052 55.713 55.803 -0.063 0.000 0.946 17 Q CB 0.649 29.358 28.738 -0.048 0.000 1.224 17 Q HN 0.249 nan 8.270 nan 0.000 0.539 18 K N 1.464 121.810 120.400 -0.090 0.000 2.367 18 K HA 0.314 4.635 4.320 0.001 0.000 0.263 18 K C -1.115 175.416 176.600 -0.114 0.000 1.000 18 K CA -0.392 55.826 56.287 -0.116 0.000 0.891 18 K CB 0.826 33.267 32.500 -0.099 0.000 1.117 18 K HN 0.470 nan 8.250 nan 0.000 0.443 19 V N 0.698 120.522 119.914 -0.150 0.000 2.630 19 V HA 0.634 4.754 4.120 0.001 0.000 0.305 19 V C -0.470 175.522 176.094 -0.169 0.000 1.046 19 V CA -0.401 61.816 62.300 -0.139 0.000 0.934 19 V CB 1.723 33.460 31.823 -0.144 0.000 1.003 19 V HN 0.627 nan 8.190 nan 0.000 0.451 20 T N 5.590 120.067 114.554 -0.129 0.000 2.824 20 T HA 0.690 5.041 4.350 0.001 0.000 0.282 20 T C -0.439 174.197 174.700 -0.107 0.000 0.993 20 T CA -0.108 61.910 62.100 -0.136 0.000 0.967 20 T CB 1.117 69.933 68.868 -0.086 0.000 0.960 20 T HN 0.675 nan 8.240 nan 0.000 0.441 21 I N 3.170 123.645 120.570 -0.158 0.000 2.389 21 I HA 0.396 4.567 4.170 0.001 0.000 0.288 21 I C 0.535 176.700 176.117 0.079 0.000 0.999 21 I CA -0.698 60.572 61.300 -0.050 0.000 1.129 21 I CB 1.798 39.731 38.000 -0.111 0.000 1.288 21 I HN 0.650 nan 8.210 nan 0.000 0.444 22 S N 5.030 120.856 115.700 0.209 0.000 2.654 22 S HA 0.726 5.196 4.470 0.001 0.000 0.283 22 S C -0.617 174.231 174.600 0.413 0.000 1.180 22 S CA -0.643 57.735 58.200 0.295 0.000 1.021 22 S CB 2.122 65.424 63.200 0.170 0.000 1.018 22 S HN 0.782 nan 8.310 nan 0.000 0.532 23 c N 1.865 120.698 118.600 0.387 0.000 2.985 23 c HA 0.795 5.366 4.570 0.001 0.000 0.332 23 c C -1.034 173.204 174.090 0.247 0.000 1.164 23 c CA -0.440 56.043 56.329 0.257 0.000 1.347 23 c CB 1.137 43.692 42.510 0.076 0.000 1.764 23 c HN 1.185 nan 8.230 nan 0.000 0.489 24 R N 3.666 124.267 120.500 0.168 0.000 2.621 24 R HA 0.754 5.095 4.340 0.001 0.000 0.284 24 R C -0.712 175.661 176.300 0.123 0.000 0.998 24 R CA -0.130 56.071 56.100 0.168 0.000 0.895 24 R CB 1.929 32.294 30.300 0.109 0.000 1.195 24 R HN 1.035 nan 8.270 nan 0.000 0.450 25 A N 1.476 124.385 122.820 0.148 0.000 2.295 25 A HA 0.295 4.615 4.320 0.001 0.000 0.318 25 A C 0.874 178.501 177.584 0.071 0.000 1.134 25 A CA -0.270 51.820 52.037 0.088 0.000 0.827 25 A CB 1.201 20.261 19.000 0.100 0.000 1.136 25 A HN 0.922 nan 8.150 nan 0.000 0.493 26 S N 0.275 116.004 115.700 0.048 0.000 2.515 26 S HA 0.048 4.519 4.470 0.001 0.000 0.231 26 S C 0.521 175.145 174.600 0.040 0.000 0.987 26 S CA 0.914 59.138 58.200 0.041 0.000 0.936 26 S CB -0.516 62.704 63.200 0.033 0.000 0.766 26 S HN 0.956 nan 8.310 nan 0.000 0.528 27 Q N -0.705 119.123 119.800 0.046 0.000 2.575 27 Q HA 0.409 4.749 4.340 0.001 0.000 0.290 27 Q C -2.049 173.988 176.000 0.061 0.000 0.963 27 Q CA -1.042 54.788 55.803 0.045 0.000 0.783 27 Q CB 0.410 29.171 28.738 0.037 0.000 1.467 27 Q HN -0.030 nan 8.270 nan 0.000 0.402 28 D N 1.817 122.253 120.400 0.059 0.000 2.434 28 D HA 0.080 4.720 4.640 0.001 0.000 0.252 28 D C 0.483 176.834 176.300 0.086 0.000 1.185 28 D CA 0.202 54.247 54.000 0.075 0.000 0.886 28 D CB 0.645 41.478 40.800 0.055 0.000 1.148 28 D HN 0.611 nan 8.370 nan 0.000 0.483 29 I N 0.953 121.591 120.570 0.114 0.000 3.974 29 I HA 0.395 4.566 4.170 0.001 0.000 0.334 29 I C 1.049 177.254 176.117 0.147 0.000 1.437 29 I CA -0.358 61.002 61.300 0.100 0.000 1.113 29 I CB 0.054 38.070 38.000 0.026 0.000 1.063 29 I HN 0.457 nan 8.210 nan 0.000 0.400 30 G N 2.957 111.835 108.800 0.131 0.000 2.569 30 G HA2 -0.331 3.630 3.960 0.001 0.000 0.259 30 G HA3 -0.331 3.630 3.960 0.001 0.000 0.259 30 G C 0.197 175.072 174.900 -0.042 0.000 1.263 30 G CA 0.461 45.606 45.100 0.074 0.000 0.928 30 G HN 0.432 nan 8.290 nan 0.000 0.572 31 N N 0.006 118.490 118.700 -0.360 0.000 2.461 31 N HA 0.066 4.807 4.740 0.001 0.000 0.188 31 N C 0.423 175.446 175.510 -0.812 0.000 1.134 31 N CA 0.515 53.137 53.050 -0.713 0.000 0.878 31 N CB -0.007 37.660 38.487 -1.367 0.000 0.972 31 N HN 0.508 nan 8.380 nan 0.000 0.456 32 Y N 1.353 121.498 120.300 -0.260 0.000 2.623 32 Y HA 0.209 4.759 4.550 -0.000 0.000 0.341 32 Y C 0.395 176.115 175.900 -0.300 0.000 1.292 32 Y CA -0.235 57.757 58.100 -0.180 0.000 1.840 32 Y CB 0.055 38.469 38.460 -0.077 0.000 1.865 32 Y HN -0.073 nan 8.280 nan 0.000 0.440 33 L N 3.369 124.414 121.223 -0.297 0.000 2.381 33 L HA 0.553 4.894 4.340 0.001 0.000 0.274 33 L C -1.512 175.129 176.870 -0.381 0.000 0.988 33 L CA -0.405 54.130 54.840 -0.508 0.000 0.824 33 L CB 1.422 42.895 42.059 -0.976 0.000 1.263 33 L HN 0.427 nan 8.230 nan 0.000 0.410 34 N N 4.032 122.478 118.700 -0.422 0.000 2.335 34 N HA 0.469 5.210 4.740 0.001 0.000 0.304 34 N C -1.585 173.588 175.510 -0.562 0.000 1.135 34 N CA -0.200 52.615 53.050 -0.391 0.000 0.817 34 N CB 1.734 39.997 38.487 -0.373 0.000 1.294 34 N HN 0.517 nan 8.380 nan 0.000 0.497 35 W N 0.917 121.918 121.300 -0.499 0.000 2.702 35 W HA 0.464 5.123 4.660 -0.001 0.000 0.331 35 W C -0.679 175.395 176.519 -0.742 0.000 1.049 35 W CA -0.482 56.616 57.345 -0.413 0.000 1.230 35 W CB 0.950 30.298 29.460 -0.187 0.000 1.408 35 W HN 0.390 nan 8.180 nan 0.000 0.492 36 Y N 0.734 120.863 120.300 -0.285 0.000 2.602 36 Y HA 0.453 5.002 4.550 -0.001 0.000 0.342 36 Y C -0.192 175.355 175.900 -0.589 0.000 1.029 36 Y CA -1.492 56.275 58.100 -0.554 0.000 1.080 36 Y CB 1.973 39.882 38.460 -0.918 0.000 1.284 36 Y HN 0.276 nan 8.280 nan 0.000 0.485 37 Q N 2.006 121.666 119.800 -0.234 0.000 2.330 37 Q HA 0.311 4.652 4.340 0.001 0.000 0.269 37 Q C -1.597 174.344 176.000 -0.098 0.000 1.022 37 Q CA -0.892 54.712 55.803 -0.332 0.000 0.796 37 Q CB 1.946 30.486 28.738 -0.331 0.000 1.271 37 Q HN 0.825 nan 8.270 nan 0.000 0.450 38 Q N 4.557 124.347 119.800 -0.016 0.000 2.425 38 Q HA 0.266 4.607 4.340 0.001 0.000 0.254 38 Q C -0.832 175.161 176.000 -0.011 0.000 1.032 38 Q CA -0.677 55.182 55.803 0.094 0.000 0.798 38 Q CB 0.870 29.742 28.738 0.223 0.000 1.210 38 Q HN 0.400 nan 8.270 nan 0.000 0.491 39 K N 3.663 124.055 120.400 -0.013 0.000 2.286 39 K HA 0.064 4.384 4.320 0.001 0.000 0.256 39 K C -1.664 174.944 176.600 0.013 0.000 0.999 39 K CA -1.299 54.986 56.287 -0.004 0.000 0.908 39 K CB 0.340 32.846 32.500 0.010 0.000 0.981 39 K HN 0.505 nan 8.250 nan 0.000 0.500 40 P HA -0.190 nan 4.420 nan 0.000 0.218 40 P C 0.420 177.731 177.300 0.018 0.000 1.148 40 P CA 1.508 64.622 63.100 0.024 0.000 0.822 40 P CB 0.064 31.779 31.700 0.026 0.000 0.784 41 D N -1.273 119.135 120.400 0.015 0.000 2.371 41 D HA 0.045 4.686 4.640 0.001 0.000 0.221 41 D C 1.517 177.822 176.300 0.009 0.000 0.986 41 D CA 0.972 54.979 54.000 0.011 0.000 0.899 41 D CB -0.967 39.839 40.800 0.010 0.000 0.902 41 D HN 0.304 nan 8.370 nan 0.000 0.530 42 G N -0.214 108.592 108.800 0.010 0.000 2.176 42 G HA2 -0.253 3.708 3.960 0.001 0.000 0.232 42 G HA3 -0.253 3.708 3.960 0.001 0.000 0.232 42 G C 0.442 175.349 174.900 0.011 0.000 0.986 42 G CA 0.285 45.388 45.100 0.005 0.000 0.643 42 G HN 0.807 nan 8.290 nan 0.000 0.522 43 T N -0.296 114.269 114.554 0.017 0.000 2.779 43 T HA 0.618 4.969 4.350 0.001 0.000 0.296 43 T C 0.363 175.087 174.700 0.040 0.000 0.938 43 T CA -0.143 61.971 62.100 0.024 0.000 1.119 43 T CB 2.213 71.094 68.868 0.022 0.000 0.891 43 T HN 0.784 nan 8.240 nan 0.000 0.526 44 V N 4.485 124.433 119.914 0.057 0.000 2.716 44 V HA 0.668 4.789 4.120 0.001 0.000 0.304 44 V C 0.502 176.650 176.094 0.091 0.000 1.053 44 V CA -0.973 61.388 62.300 0.101 0.000 0.984 44 V CB 1.313 33.221 31.823 0.143 0.000 1.021 44 V HN 0.916 nan 8.190 nan 0.000 0.467 45 R N 1.820 122.381 120.500 0.101 0.000 2.643 45 R HA 0.473 4.813 4.340 0.001 0.000 0.269 45 R C -1.696 174.655 176.300 0.085 0.000 1.037 45 R CA -0.996 55.151 56.100 0.078 0.000 0.894 45 R CB 2.120 32.433 30.300 0.022 0.000 1.238 45 R HN 0.553 nan 8.270 nan 0.000 0.459 46 L N 3.114 124.344 121.223 0.013 0.000 2.367 46 L HA 0.224 4.565 4.340 0.001 0.000 0.275 46 L C 0.011 176.749 176.870 -0.220 0.000 1.129 46 L CA 0.511 55.224 54.840 -0.213 0.000 0.839 46 L CB 0.568 42.374 42.059 -0.421 0.000 1.133 46 L HN 0.732 nan 8.230 nan 0.000 0.453 47 L N 4.868 125.925 121.223 -0.277 0.000 2.356 47 L HA 0.347 4.688 4.340 0.001 0.000 0.193 47 L C 0.225 177.053 176.870 -0.070 0.000 1.087 47 L CA 0.266 54.981 54.840 -0.208 0.000 0.817 47 L CB 0.130 42.033 42.059 -0.261 0.000 1.035 47 L HN 0.474 nan 8.230 nan 0.000 0.482 48 I N -1.070 119.467 120.570 -0.057 0.000 2.769 48 I HA 0.265 4.436 4.170 0.001 0.000 0.298 48 I C -1.430 174.701 176.117 0.022 0.000 1.128 48 I CA -0.879 60.432 61.300 0.019 0.000 1.031 48 I CB 2.508 40.539 38.000 0.052 0.000 1.235 48 I HN -0.014 nan 8.210 nan 0.000 0.423 49 Y N 2.915 123.205 120.300 -0.017 0.000 2.576 49 Y HA 0.550 5.100 4.550 0.000 0.000 0.346 49 Y C -0.213 175.747 175.900 0.100 0.000 1.018 49 Y CA -1.634 56.451 58.100 -0.025 0.000 1.050 49 Y CB 0.562 39.011 38.460 -0.019 0.000 1.280 49 Y HN 0.557 nan 8.280 nan 0.000 0.474 50 Y N 2.047 122.326 120.300 -0.035 0.000 3.234 50 Y HA -0.333 4.217 4.550 0.001 0.000 0.207 50 Y C 0.975 176.782 175.900 -0.155 0.000 1.316 50 Y CA 1.492 59.509 58.100 -0.138 0.000 1.309 50 Y CB -1.713 36.660 38.460 -0.144 0.000 1.408 50 Y HN 1.102 nan 8.280 nan 0.000 0.544 51 T N -2.811 111.648 114.554 -0.158 0.000 12.380 51 T HA -0.359 3.992 4.350 0.001 0.000 0.415 51 T C 0.902 175.629 174.700 0.044 0.000 1.471 51 T CA 2.854 64.939 62.100 -0.025 0.000 2.420 51 T CB -1.606 67.225 68.868 -0.062 0.000 2.818 51 T HN 1.314 nan 8.240 nan 0.000 0.798 52 S N 0.180 115.854 115.700 -0.042 0.000 2.817 52 S HA 0.372 4.842 4.470 0.001 0.000 0.262 52 S C 0.053 174.585 174.600 -0.113 0.000 1.051 52 S CA -0.667 57.508 58.200 -0.041 0.000 1.185 52 S CB 0.612 63.797 63.200 -0.025 0.000 1.152 52 S HN 0.578 nan 8.310 nan 0.000 0.653 53 R N 1.340 121.677 120.500 -0.271 0.000 2.265 53 R HA 0.470 4.810 4.340 0.001 0.000 0.314 53 R C -0.717 175.387 176.300 -0.327 0.000 1.053 53 R CA -0.419 55.433 56.100 -0.414 0.000 0.931 53 R CB 0.939 30.739 30.300 -0.833 0.000 1.024 53 R HN 0.314 nan 8.270 nan 0.000 0.457 54 L N 3.641 124.808 121.223 -0.092 0.000 2.360 54 L HA 0.108 4.449 4.340 0.001 0.000 0.276 54 L C 1.008 177.997 176.870 0.199 0.000 1.121 54 L CA -0.042 54.826 54.840 0.047 0.000 0.845 54 L CB 0.339 42.426 42.059 0.047 0.000 1.143 54 L HN 0.518 nan 8.230 nan 0.000 0.452 55 H N 2.659 121.822 119.070 0.154 0.000 2.679 55 H HA 0.107 4.667 4.556 0.007 0.000 0.369 55 H C -0.126 175.255 175.328 0.087 0.000 1.178 55 H CA -0.599 55.561 56.048 0.187 0.000 1.419 55 H CB 1.143 30.966 29.762 0.103 0.000 1.458 55 H HN 0.557 nan 8.280 nan 0.000 0.605 56 S N 1.250 116.674 115.700 -0.460 0.000 2.544 56 S HA 0.124 4.594 4.470 0.001 0.000 0.290 56 S C 1.166 175.681 174.600 -0.141 0.000 1.276 56 S CA 0.716 58.751 58.200 -0.276 0.000 1.075 56 S CB 0.424 63.423 63.200 -0.335 0.000 0.849 56 S HN 0.918 nan 8.310 nan 0.000 0.494 57 G N 1.843 110.617 108.800 -0.043 0.000 2.175 57 G HA2 -0.232 3.729 3.960 0.001 0.000 0.244 57 G HA3 -0.232 3.729 3.960 0.001 0.000 0.244 57 G C 0.022 174.941 174.900 0.031 0.000 0.982 57 G CA -0.076 45.026 45.100 0.002 0.000 0.641 57 G HN 0.743 nan 8.290 nan 0.000 0.527 58 V N 1.983 121.919 119.914 0.036 0.000 2.439 58 V HA 0.491 4.612 4.120 0.001 0.000 0.282 58 V C -1.474 174.686 176.094 0.111 0.000 1.039 58 V CA -1.653 60.667 62.300 0.033 0.000 0.913 58 V CB 1.401 33.203 31.823 -0.034 0.000 0.983 58 V HN 0.118 nan 8.190 nan 0.000 0.460 59 P HA 0.023 nan 4.420 nan 0.000 0.266 59 P C 0.890 178.319 177.300 0.214 0.000 1.195 59 P CA 0.252 63.480 63.100 0.213 0.000 0.768 59 P CB 0.583 32.438 31.700 0.259 0.000 0.838 60 S N 2.500 118.262 115.700 0.104 0.000 2.584 60 S HA -0.153 4.318 4.470 0.001 0.000 0.240 60 S C 1.756 176.378 174.600 0.036 0.000 0.975 60 S CA 0.732 58.972 58.200 0.065 0.000 0.949 60 S CB -0.650 62.566 63.200 0.027 0.000 0.761 60 S HN 0.353 nan 8.310 nan 0.000 0.536 61 R N -0.697 119.817 120.500 0.022 0.000 2.152 61 R HA 0.031 4.372 4.340 0.001 0.000 0.232 61 R C -0.468 175.685 176.300 -0.245 0.000 1.117 61 R CA 0.840 56.858 56.100 -0.135 0.000 0.981 61 R CB -0.043 30.133 30.300 -0.207 0.000 0.870 61 R HN 0.341 nan 8.270 nan 0.000 0.451 62 F N 0.264 120.172 119.950 -0.070 0.000 2.394 62 F HA 0.289 4.818 4.527 0.002 0.000 0.340 62 F C 0.284 176.017 175.800 -0.112 0.000 1.105 62 F CA -0.313 57.622 58.000 -0.109 0.000 1.124 62 F CB 1.803 40.755 39.000 -0.079 0.000 1.145 62 F HN -0.041 nan 8.300 nan 0.000 0.505 63 S N 1.166 116.869 115.700 0.004 0.000 2.556 63 S HA 0.917 5.388 4.470 0.001 0.000 0.271 63 S C -0.814 173.724 174.600 -0.103 0.000 1.135 63 S CA -0.763 57.414 58.200 -0.039 0.000 0.858 63 S CB 1.746 64.912 63.200 -0.056 0.000 1.114 63 S HN 0.981 nan 8.310 nan 0.000 0.468 64 G N 0.461 109.223 108.800 -0.063 0.000 2.563 64 G HA2 0.761 4.722 3.960 0.001 0.000 0.302 64 G HA3 0.761 4.722 3.960 0.001 0.000 0.302 64 G C -0.803 174.109 174.900 0.020 0.000 1.301 64 G CA -0.520 44.557 45.100 -0.037 0.000 0.965 64 G HN 1.562 nan 8.290 nan 0.000 0.480 65 S N -0.912 114.829 115.700 0.068 0.000 2.671 65 S HA 0.957 5.428 4.470 0.001 0.000 0.277 65 S C -0.308 174.339 174.600 0.079 0.000 1.165 65 S CA -0.369 57.856 58.200 0.041 0.000 0.822 65 S CB 1.962 65.156 63.200 -0.011 0.000 1.150 65 S HN 2.006 nan 8.310 nan 0.000 0.479 66 G N -0.586 108.188 108.800 -0.044 0.000 2.601 66 G HA2 0.631 4.592 3.960 0.001 0.000 0.291 66 G HA3 0.631 4.592 3.960 0.001 0.000 0.291 66 G C -1.545 173.183 174.900 -0.287 0.000 1.456 66 G CA -0.178 44.766 45.100 -0.261 0.000 0.804 66 G HN 1.395 nan 8.290 nan 0.000 0.499 67 S N -0.546 114.910 115.700 -0.407 0.000 2.584 67 S HA 0.651 5.122 4.470 0.001 0.000 0.280 67 S C 0.839 175.273 174.600 -0.276 0.000 1.162 67 S CA 0.948 58.995 58.200 -0.255 0.000 0.951 67 S CB 0.793 63.899 63.200 -0.157 0.000 1.108 67 S HN 2.805 nan 8.310 nan 0.000 0.464 68 G N 3.862 112.547 108.800 -0.191 0.000 2.602 68 G HA2 -0.350 3.610 3.960 0.001 0.000 0.310 68 G HA3 -0.350 3.610 3.960 0.001 0.000 0.310 68 G C 0.806 175.616 174.900 -0.151 0.000 1.183 68 G CA 1.514 46.536 45.100 -0.129 0.000 0.979 68 G HN 2.030 nan 8.290 nan 0.000 0.545 69 T N -1.585 112.902 114.554 -0.112 0.000 3.129 69 T HA 0.467 4.818 4.350 0.001 0.000 0.267 69 T C -0.103 174.572 174.700 -0.040 0.000 1.018 69 T CA 0.776 62.877 62.100 0.001 0.000 0.903 69 T CB 0.368 69.274 68.868 0.062 0.000 1.067 69 T HN 0.501 nan 8.240 nan 0.000 0.549 70 D N 1.149 121.358 120.400 -0.317 0.000 2.192 70 D HA 0.478 5.119 4.640 0.001 0.000 0.246 70 D C -1.106 174.867 176.300 -0.545 0.000 1.042 70 D CA -0.229 53.637 54.000 -0.224 0.000 0.847 70 D CB 1.610 42.341 40.800 -0.116 0.000 1.186 70 D HN 0.269 nan 8.370 nan 0.000 0.461 71 Y N -0.251 120.111 120.300 0.102 0.000 2.581 71 Y HA 0.427 4.978 4.550 0.001 0.000 0.345 71 Y C 0.132 176.218 175.900 0.311 0.000 1.036 71 Y CA -0.891 57.322 58.100 0.188 0.000 1.042 71 Y CB 2.203 40.778 38.460 0.192 0.000 1.289 71 Y HN 0.290 nan 8.280 nan 0.000 0.471 72 S N 1.307 117.273 115.700 0.443 0.000 2.543 72 S HA 0.667 5.138 4.470 0.001 0.000 0.271 72 S C -2.092 172.426 174.600 -0.136 0.000 1.148 72 S CA -0.759 57.569 58.200 0.212 0.000 0.914 72 S CB 1.703 64.937 63.200 0.057 0.000 1.096 72 S HN 0.683 nan 8.310 nan 0.000 0.471 73 L N 2.425 123.221 121.223 -0.711 0.000 2.296 73 L HA 0.755 5.096 4.340 0.001 0.000 0.286 73 L C -0.582 175.970 176.870 -0.531 0.000 1.023 73 L CA 0.375 54.609 54.840 -1.012 0.000 0.812 73 L CB 1.550 42.484 42.059 -1.875 0.000 1.223 73 L HN 0.893 nan 8.230 nan 0.000 0.421 74 T N 6.612 120.953 114.554 -0.355 0.000 2.797 74 T HA 0.590 4.941 4.350 0.001 0.000 0.279 74 T C -0.154 174.367 174.700 -0.297 0.000 0.991 74 T CA -0.087 61.850 62.100 -0.272 0.000 0.979 74 T CB 0.865 69.621 68.868 -0.186 0.000 0.943 74 T HN 0.446 nan 8.240 nan 0.000 0.444 75 I N 2.878 123.242 120.570 -0.345 0.000 2.405 75 I HA 0.276 4.447 4.170 0.001 0.000 0.280 75 I C 0.379 176.286 176.117 -0.350 0.000 1.027 75 I CA -0.533 60.484 61.300 -0.471 0.000 1.161 75 I CB 1.181 38.838 38.000 -0.572 0.000 1.300 75 I HN 0.517 nan 8.210 nan 0.000 0.463 76 S N 3.854 119.369 115.700 -0.307 0.000 2.632 76 S HA 0.230 4.701 4.470 0.001 0.000 0.267 76 S C 0.414 174.883 174.600 -0.218 0.000 1.276 76 S CA -0.401 57.671 58.200 -0.213 0.000 0.998 76 S CB 0.518 63.622 63.200 -0.161 0.000 0.953 76 S HN 0.760 nan 8.310 nan 0.000 0.547 77 N N 0.229 118.838 118.700 -0.151 0.000 2.696 77 N HA -0.160 4.581 4.740 0.001 0.000 0.256 77 N C -0.941 174.484 175.510 -0.141 0.000 1.031 77 N CA 0.065 53.039 53.050 -0.126 0.000 0.730 77 N CB -1.306 37.114 38.487 -0.112 0.000 0.894 77 N HN 0.485 nan 8.380 nan 0.000 0.544 78 L N 0.531 121.672 121.223 -0.135 0.000 2.628 78 L HA 0.021 4.362 4.340 0.001 0.000 0.274 78 L C 0.860 177.687 176.870 -0.072 0.000 1.209 78 L CA 1.002 55.770 54.840 -0.119 0.000 0.930 78 L CB 0.245 42.250 42.059 -0.090 0.000 1.183 78 L HN 0.334 nan 8.230 nan 0.000 0.492 79 E N 2.222 122.390 120.200 -0.053 0.000 2.235 79 E HA 0.217 4.567 4.350 0.001 0.000 0.265 79 E C 0.682 177.288 176.600 0.011 0.000 0.940 79 E CA -0.249 56.141 56.400 -0.018 0.000 0.819 79 E CB 1.817 31.514 29.700 -0.006 0.000 1.206 79 E HN 0.637 nan 8.360 nan 0.000 0.409 80 S N 2.002 117.706 115.700 0.007 0.000 2.402 80 S HA -0.176 4.295 4.470 0.001 0.000 0.233 80 S C 0.843 175.465 174.600 0.037 0.000 1.030 80 S CA 1.712 59.919 58.200 0.011 0.000 1.003 80 S CB -0.178 63.019 63.200 -0.004 0.000 0.813 80 S HN 0.569 nan 8.310 nan 0.000 0.477 81 E N 0.204 120.435 120.200 0.051 0.000 2.403 81 E HA 0.044 4.394 4.350 0.001 0.000 0.187 81 E C 0.153 176.835 176.600 0.136 0.000 1.073 81 E CA 0.002 56.449 56.400 0.078 0.000 0.888 81 E CB 0.196 29.939 29.700 0.072 0.000 1.035 81 E HN 0.460 nan 8.360 nan 0.000 0.471 82 D N 0.042 120.533 120.400 0.152 0.000 2.398 82 D HA 0.088 4.728 4.640 0.001 0.000 0.210 82 D C 0.339 176.815 176.300 0.292 0.000 1.094 82 D CA -0.031 54.131 54.000 0.270 0.000 0.839 82 D CB 0.614 41.522 40.800 0.179 0.000 0.963 82 D HN 0.188 nan 8.370 nan 0.000 0.506 83 I N 1.877 122.551 120.570 0.174 0.000 2.578 83 I HA 0.178 4.349 4.170 0.001 0.000 0.286 83 I C 0.566 176.771 176.117 0.146 0.000 1.126 83 I CA 0.272 61.666 61.300 0.157 0.000 1.380 83 I CB 0.091 38.144 38.000 0.088 0.000 1.408 83 I HN -0.054 nan 8.210 nan 0.000 0.532 84 A N 4.680 127.608 122.820 0.181 0.000 2.428 84 A HA 0.620 4.941 4.320 0.001 0.000 0.304 84 A C -0.786 176.826 177.584 0.046 0.000 1.085 84 A CA -0.615 51.443 52.037 0.035 0.000 0.605 84 A CB 1.032 19.948 19.000 -0.140 0.000 1.393 84 A HN 0.380 nan 8.150 nan 0.000 0.541 85 T N 1.093 115.611 114.554 -0.060 0.000 2.779 85 T HA 0.634 4.985 4.350 0.001 0.000 0.280 85 T C -1.500 173.205 174.700 0.009 0.000 0.987 85 T CA 0.244 62.404 62.100 0.100 0.000 0.966 85 T CB 0.285 69.246 68.868 0.155 0.000 0.933 85 T HN 0.354 nan 8.240 nan 0.000 0.442 86 Y N 3.343 123.842 120.300 0.332 0.000 2.360 86 Y HA 0.659 5.209 4.550 -0.000 0.000 0.337 86 Y C -0.115 176.097 175.900 0.520 0.000 1.039 86 Y CA -1.556 56.743 58.100 0.331 0.000 1.109 86 Y CB 0.960 39.564 38.460 0.241 0.000 1.201 86 Y HN 0.664 nan 8.280 nan 0.000 0.458 87 F N 0.488 120.754 119.950 0.526 0.000 2.613 87 F HA 0.805 5.333 4.527 0.002 0.000 0.310 87 F C -0.592 175.377 175.800 0.283 0.000 1.085 87 F CA -1.814 56.425 58.000 0.398 0.000 0.945 87 F CB 0.367 39.531 39.000 0.272 0.000 1.298 87 F HN 0.565 nan 8.300 nan 0.000 0.455 88 c N 0.984 119.581 118.600 -0.005 0.000 2.328 88 c HA 0.859 5.430 4.570 0.001 0.000 0.378 88 c C -0.647 173.368 174.090 -0.125 0.000 1.249 88 c CA -0.489 55.497 56.329 -0.571 0.000 2.204 88 c CB 1.603 43.401 42.510 -1.187 0.000 2.218 88 c HN 1.100 nan 8.230 nan 0.000 0.564 89 Q N 1.743 121.343 119.800 -0.334 0.000 2.313 89 Q HA 0.239 4.580 4.340 0.001 0.000 0.260 89 Q C -1.498 174.235 176.000 -0.444 0.000 0.972 89 Q CA -0.054 55.514 55.803 -0.393 0.000 0.886 89 Q CB 1.604 30.090 28.738 -0.419 0.000 1.373 89 Q HN 1.040 nan 8.270 nan 0.000 0.416 90 N N 1.336 119.809 118.700 -0.379 0.000 2.475 90 N HA 0.318 5.059 4.740 0.001 0.000 0.267 90 N C 0.294 175.596 175.510 -0.346 0.000 1.169 90 N CA 0.772 53.646 53.050 -0.293 0.000 0.947 90 N CB 1.131 39.526 38.487 -0.152 0.000 1.061 90 N HN 0.656 nan 8.380 nan 0.000 0.466 91 G N 1.107 109.706 108.800 -0.336 0.000 3.596 91 G HA2 0.206 4.166 3.960 0.001 0.000 0.274 91 G HA3 0.206 4.166 3.960 0.001 0.000 0.274 91 G C 0.895 175.662 174.900 -0.222 0.000 1.007 91 G CA -0.067 44.707 45.100 -0.544 0.000 0.825 91 G HN 0.708 nan 8.290 nan 0.000 0.508 92 G N 0.630 109.381 108.800 -0.082 0.000 2.408 92 G HA2 0.291 4.252 3.960 0.001 0.000 0.215 92 G HA3 0.291 4.252 3.960 0.001 0.000 0.215 92 G C 0.841 175.701 174.900 -0.067 0.000 1.156 92 G CA 1.551 46.585 45.100 -0.109 0.000 0.793 92 G HN 0.773 nan 8.290 nan 0.000 0.535 93 T N -2.422 112.169 114.554 0.062 0.000 2.843 93 T HA 0.508 4.859 4.350 0.001 0.000 0.302 93 T C -1.247 173.548 174.700 0.157 0.000 1.232 93 T CA -1.070 61.079 62.100 0.082 0.000 1.009 93 T CB 2.223 71.114 68.868 0.037 0.000 1.254 93 T HN -0.087 nan 8.240 nan 0.000 0.504 94 N N 2.506 121.233 118.700 0.046 0.000 2.524 94 N HA 0.548 5.288 4.740 0.001 0.000 0.283 94 N C -2.180 173.313 175.510 -0.028 0.000 1.142 94 N CA -1.135 51.878 53.050 -0.061 0.000 0.984 94 N CB 0.679 39.060 38.487 -0.177 0.000 1.155 94 N HN 0.641 nan 8.380 nan 0.000 0.467 95 P HA 0.275 nan 4.420 nan 0.000 0.281 95 P C -0.427 176.912 177.300 0.065 0.000 1.249 95 P CA -0.449 62.606 63.100 -0.074 0.000 0.810 95 P CB 0.749 32.422 31.700 -0.045 0.000 1.008 96 W N 1.538 122.800 121.300 -0.064 0.000 2.181 96 W HA 0.256 4.916 4.660 0.000 0.000 0.335 96 W C 0.682 177.108 176.519 -0.153 0.000 1.310 96 W CA 0.015 57.269 57.345 -0.152 0.000 1.226 96 W CB -0.247 29.087 29.460 -0.211 0.000 1.155 96 W HN 0.315 nan 8.180 nan 0.000 0.565 97 T N 0.208 114.753 114.554 -0.014 0.000 2.893 97 T HA 0.744 5.095 4.350 0.001 0.000 0.291 97 T C -0.953 173.642 174.700 -0.175 0.000 1.028 97 T CA -0.773 61.332 62.100 0.008 0.000 0.995 97 T CB 1.555 70.449 68.868 0.043 0.000 1.051 97 T HN 0.035 nan 8.240 nan 0.000 0.470 98 F N 0.490 120.463 119.950 0.038 0.000 2.470 98 F HA 0.700 5.226 4.527 -0.001 0.000 0.329 98 F C 1.211 177.028 175.800 0.028 0.000 1.072 98 F CA -0.741 57.285 58.000 0.043 0.000 0.989 98 F CB 1.355 40.364 39.000 0.015 0.000 1.193 98 F HN 0.972 nan 8.300 nan 0.000 0.481 99 G N 0.035 108.987 108.800 0.253 0.000 2.539 99 G HA2 0.379 4.340 3.960 0.001 0.000 0.258 99 G HA3 0.379 4.340 3.960 0.001 0.000 0.258 99 G C 0.968 175.978 174.900 0.184 0.000 1.202 99 G CA -0.247 44.955 45.100 0.170 0.000 0.851 99 G HN 0.956 nan 8.290 nan 0.000 0.556 100 G N -0.528 108.351 108.800 0.131 0.000 2.498 100 G HA2 0.423 4.383 3.960 0.001 0.000 0.219 100 G HA3 0.423 4.383 3.960 0.001 0.000 0.219 100 G C 1.050 176.016 174.900 0.109 0.000 1.119 100 G CA 0.998 46.151 45.100 0.089 0.000 0.766 100 G HN 2.023 nan 8.290 nan 0.000 0.552 101 G N -2.374 106.555 108.800 0.216 0.000 2.675 101 G HA2 0.198 4.159 3.960 0.001 0.000 0.686 101 G HA3 0.198 4.159 3.960 0.001 0.000 0.686 101 G C -0.611 174.449 174.900 0.267 0.000 1.215 101 G CA -0.336 44.939 45.100 0.291 0.000 0.777 101 G HN 0.670 nan 8.290 nan 0.000 0.638 102 T N 1.759 116.513 114.554 0.335 0.000 2.930 102 T HA 0.474 4.825 4.350 0.001 0.000 0.313 102 T C 0.142 175.024 174.700 0.304 0.000 1.019 102 T CA -0.580 61.691 62.100 0.285 0.000 1.004 102 T CB 1.366 70.414 68.868 0.300 0.000 0.987 102 T HN 0.723 nan 8.240 nan 0.000 0.456 103 K N 3.361 123.893 120.400 0.219 0.000 2.234 103 K HA 0.527 4.847 4.320 0.001 0.000 0.282 103 K C -0.836 175.889 176.600 0.207 0.000 1.039 103 K CA -0.752 55.660 56.287 0.207 0.000 0.928 103 K CB 0.615 33.202 32.500 0.144 0.000 1.039 103 K HN 0.297 nan 8.250 nan 0.000 0.470 104 L N 3.695 125.063 121.223 0.242 0.000 2.307 104 L HA 0.366 4.707 4.340 0.001 0.000 0.284 104 L C -0.675 176.302 176.870 0.178 0.000 1.023 104 L CA 0.031 54.996 54.840 0.207 0.000 0.810 104 L CB 1.464 43.677 42.059 0.257 0.000 1.231 104 L HN 0.780 nan 8.230 nan 0.000 0.423 105 E N 3.540 123.838 120.200 0.163 0.000 2.227 105 E HA 0.472 4.823 4.350 0.001 0.000 0.268 105 E C -1.818 174.870 176.600 0.148 0.000 0.907 105 E CA -0.767 55.744 56.400 0.185 0.000 0.786 105 E CB 2.477 32.333 29.700 0.259 0.000 1.191 105 E HN 0.466 nan 8.360 nan 0.000 0.411 106 V N 3.513 123.498 119.914 0.119 0.000 2.532 106 V HA 0.370 4.491 4.120 0.001 0.000 0.295 106 V C -0.575 175.548 176.094 0.049 0.000 1.041 106 V CA -0.517 61.818 62.300 0.059 0.000 0.926 106 V CB 1.497 33.322 31.823 0.003 0.000 0.992 106 V HN 0.667 nan 8.190 nan 0.000 0.457 107 K N 5.594 126.014 120.400 0.033 0.000 2.185 107 K HA 0.600 4.921 4.320 0.001 0.000 0.271 107 K C -0.305 176.167 176.600 -0.215 0.000 1.013 107 K CA -0.447 55.841 56.287 0.001 0.000 0.943 107 K CB 1.099 33.651 32.500 0.087 0.000 0.998 107 K HN 0.820 nan 8.250 nan 0.000 0.468 108 R N -0.289 119.912 120.500 -0.499 0.000 2.795 108 R HA 0.632 4.973 4.340 0.001 0.000 0.268 108 R C -1.268 174.879 176.300 -0.255 0.000 1.041 108 R CA -1.065 54.790 56.100 -0.409 0.000 0.927 108 R CB 0.788 30.779 30.300 -0.515 0.000 1.235 108 R HN 0.520 nan 8.270 nan 0.000 0.463 109 A N 0.937 123.699 122.820 -0.097 0.000 2.425 109 A HA 0.210 4.531 4.320 0.001 0.000 0.242 109 A C -0.521 177.157 177.584 0.157 0.000 1.077 109 A CA -0.191 51.871 52.037 0.042 0.000 0.781 109 A CB -0.111 18.911 19.000 0.036 0.000 1.020 109 A HN 0.694 nan 8.150 nan 0.000 0.494 110 D N 0.103 120.655 120.400 0.254 0.000 2.400 110 D HA 0.448 5.088 4.640 0.001 0.000 0.238 110 D C 0.082 176.559 176.300 0.294 0.000 1.157 110 D CA 1.384 55.603 54.000 0.365 0.000 0.889 110 D CB 0.936 41.890 40.800 0.257 0.000 1.199 110 D HN 0.757 nan 8.370 nan 0.000 0.436 111 A N 0.623 123.668 122.820 0.375 0.000 2.427 111 A HA 0.650 4.971 4.320 0.001 0.000 0.298 111 A C -0.531 177.223 177.584 0.284 0.000 1.036 111 A CA -0.697 51.504 52.037 0.273 0.000 0.701 111 A CB 1.437 20.575 19.000 0.229 0.000 1.250 111 A HN 0.535 nan 8.150 nan 0.000 0.412 112 A N 4.042 126.978 122.820 0.194 0.000 2.388 112 A HA 0.703 5.024 4.320 0.001 0.000 0.257 112 A C -2.135 175.503 177.584 0.090 0.000 1.095 112 A CA -1.218 50.898 52.037 0.131 0.000 0.791 112 A CB -0.289 18.776 19.000 0.109 0.000 1.029 112 A HN 0.611 nan 8.150 nan 0.000 0.489 113 P HA 0.194 nan 4.420 nan 0.000 0.274 113 P C -0.498 176.842 177.300 0.067 0.000 1.231 113 P CA 0.007 63.157 63.100 0.084 0.000 0.790 113 P CB 0.782 32.438 31.700 -0.075 0.000 0.951 114 T N 2.136 116.752 114.554 0.105 0.000 2.753 114 T HA 0.299 4.650 4.350 0.001 0.000 0.297 114 T C 0.007 174.765 174.700 0.096 0.000 0.981 114 T CA 0.015 62.164 62.100 0.083 0.000 0.956 114 T CB -0.063 68.857 68.868 0.086 0.000 0.936 114 T HN 0.286 nan 8.240 nan 0.000 0.463 115 T N 3.397 117.985 114.554 0.057 0.000 2.795 115 T HA 0.525 4.876 4.350 0.001 0.000 0.282 115 T C -0.046 174.686 174.700 0.054 0.000 0.980 115 T CA -0.610 61.520 62.100 0.050 0.000 1.012 115 T CB 0.959 69.813 68.868 -0.023 0.000 0.936 115 T HN 0.415 nan 8.240 nan 0.000 0.457 116 S N 2.560 118.328 115.700 0.114 0.000 2.538 116 S HA 0.635 5.106 4.470 0.001 0.000 0.288 116 S C -0.776 173.797 174.600 -0.046 0.000 1.108 116 S CA -0.717 57.507 58.200 0.041 0.000 0.971 116 S CB 1.331 64.701 63.200 0.283 0.000 1.041 116 S HN 0.715 nan 8.310 nan 0.000 0.483 117 I N 2.818 123.213 120.570 -0.292 0.000 2.530 117 I HA 0.639 4.810 4.170 0.001 0.000 0.297 117 I C -1.875 173.935 176.117 -0.510 0.000 1.011 117 I CA -1.068 60.140 61.300 -0.154 0.000 1.107 117 I CB 0.959 39.001 38.000 0.070 0.000 1.285 117 I HN 0.559 nan 8.210 nan 0.000 0.436 118 F N 7.059 127.040 119.950 0.051 0.000 2.536 118 F HA 0.528 5.056 4.527 0.001 0.000 0.322 118 F C -2.318 173.402 175.800 -0.133 0.000 1.144 118 F CA -2.006 55.952 58.000 -0.070 0.000 0.924 118 F CB 1.448 40.414 39.000 -0.057 0.000 1.181 118 F HN 0.258 nan 8.300 nan 0.000 0.438 119 P HA 0.224 nan 4.420 nan 0.000 0.274 119 P C -2.545 174.636 177.300 -0.199 0.000 1.256 119 P CA -1.117 61.755 63.100 -0.379 0.000 0.795 119 P CB 0.168 31.396 31.700 -0.787 0.000 1.038 120 P HA 0.039 nan 4.420 nan 0.000 0.269 120 P C -0.310 176.883 177.300 -0.178 0.000 1.215 120 P CA 0.139 63.056 63.100 -0.305 0.000 0.780 120 P CB 0.187 31.555 31.700 -0.553 0.000 0.898 121 S N -0.126 115.498 115.700 -0.126 0.000 2.610 121 S HA 0.168 4.639 4.470 0.001 0.000 0.273 121 S C 1.407 175.968 174.600 -0.064 0.000 1.274 121 S CA 0.074 58.229 58.200 -0.075 0.000 1.023 121 S CB 0.720 63.885 63.200 -0.059 0.000 0.962 121 S HN 0.474 nan 8.310 nan 0.000 0.523 122 S N 1.724 117.402 115.700 -0.036 0.000 2.374 122 S HA -0.244 4.227 4.470 0.001 0.000 0.227 122 S C 1.355 175.941 174.600 -0.024 0.000 1.037 122 S CA 1.534 59.723 58.200 -0.020 0.000 1.024 122 S CB -0.904 62.292 63.200 -0.007 0.000 0.861 122 S HN 0.807 nan 8.310 nan 0.000 0.456 123 E N 1.555 121.738 120.200 -0.028 0.000 2.070 123 E HA -0.197 4.154 4.350 0.001 0.000 0.197 123 E C 2.286 178.864 176.600 -0.035 0.000 1.004 123 E CA 1.678 58.062 56.400 -0.028 0.000 0.805 123 E CB -0.442 29.241 29.700 -0.028 0.000 0.744 123 E HN 0.810 nan 8.360 nan 0.000 0.451 124 Q N 0.156 119.924 119.800 -0.052 0.000 2.119 124 Q HA -0.119 4.222 4.340 0.001 0.000 0.201 124 Q C 2.120 178.085 176.000 -0.058 0.000 0.972 124 Q CA 0.896 56.662 55.803 -0.062 0.000 0.847 124 Q CB -0.041 28.643 28.738 -0.090 0.000 0.903 124 Q HN 0.296 nan 8.270 nan 0.000 0.433 125 L N 0.011 121.198 121.223 -0.060 0.000 2.017 125 L HA -0.197 4.143 4.340 0.001 0.000 0.208 125 L C 2.507 179.371 176.870 -0.010 0.000 1.073 125 L CA 1.634 56.454 54.840 -0.034 0.000 0.745 125 L CB -0.740 41.312 42.059 -0.012 0.000 0.894 125 L HN 0.267 nan 8.230 nan 0.000 0.432 126 T N -0.612 113.936 114.554 -0.010 0.000 2.737 126 T HA -0.196 4.155 4.350 0.001 0.000 0.269 126 T C 1.870 176.566 174.700 -0.006 0.000 1.040 126 T CA 1.784 63.881 62.100 -0.004 0.000 1.142 126 T CB -0.265 68.600 68.868 -0.006 0.000 0.861 126 T HN 0.539 nan 8.240 nan 0.000 0.456 127 S N 0.109 115.800 115.700 -0.014 0.000 2.603 127 S HA 0.341 4.812 4.470 0.001 0.000 0.220 127 S C 1.710 176.302 174.600 -0.012 0.000 0.967 127 S CA 0.609 58.800 58.200 -0.014 0.000 0.920 127 S CB -0.262 62.926 63.200 -0.020 0.000 0.773 127 S HN 0.749 nan 8.310 nan 0.000 0.529 128 G N -0.253 108.542 108.800 -0.008 0.000 2.157 128 G HA2 -0.093 3.867 3.960 0.001 0.000 0.248 128 G HA3 -0.093 3.867 3.960 0.001 0.000 0.248 128 G C 0.348 175.241 174.900 -0.010 0.000 0.979 128 G CA -0.184 44.915 45.100 -0.002 0.000 0.650 128 G HN 1.118 nan 8.290 nan 0.000 0.529 129 G N -0.975 107.806 108.800 -0.031 0.000 2.491 129 G HA2 0.891 4.852 3.960 0.001 0.000 0.327 129 G HA3 0.891 4.852 3.960 0.001 0.000 0.327 129 G C -0.284 174.561 174.900 -0.093 0.000 1.189 129 G CA -0.114 44.955 45.100 -0.052 0.000 0.956 129 G HN 1.714 nan 8.290 nan 0.000 0.491 130 A N 0.197 122.940 122.820 -0.129 0.000 2.550 130 A HA 0.677 4.997 4.320 0.001 0.000 0.282 130 A C -0.514 176.917 177.584 -0.254 0.000 1.071 130 A CA -0.405 51.483 52.037 -0.248 0.000 0.838 130 A CB 1.102 19.964 19.000 -0.229 0.000 1.361 130 A HN 0.773 nan 8.150 nan 0.000 0.408 131 S N 0.769 116.303 115.700 -0.275 0.000 2.502 131 S HA 0.683 5.154 4.470 0.001 0.000 0.304 131 S C -0.409 174.039 174.600 -0.254 0.000 1.097 131 S CA -0.516 57.538 58.200 -0.243 0.000 1.045 131 S CB 1.714 64.809 63.200 -0.174 0.000 1.019 131 S HN 0.735 nan 8.310 nan 0.000 0.481 132 V N 3.507 123.258 119.914 -0.271 0.000 2.459 132 V HA 0.594 4.715 4.120 0.001 0.000 0.295 132 V C -0.404 175.655 176.094 -0.059 0.000 1.029 132 V CA -0.618 61.604 62.300 -0.131 0.000 0.874 132 V CB 1.665 33.411 31.823 -0.127 0.000 0.985 132 V HN 0.665 nan 8.190 nan 0.000 0.438 133 V N 3.407 123.396 119.914 0.126 0.000 2.680 133 V HA 0.530 4.651 4.120 0.001 0.000 0.309 133 V C -0.451 175.750 176.094 0.178 0.000 1.052 133 V CA -0.518 61.822 62.300 0.068 0.000 0.908 133 V CB 1.955 33.651 31.823 -0.211 0.000 1.001 133 V HN 1.017 nan 8.190 nan 0.000 0.431 134 c N 5.783 124.421 118.600 0.064 0.000 2.397 134 c HA 0.755 5.326 4.570 0.001 0.000 0.325 134 c C -1.054 172.947 174.090 -0.148 0.000 1.201 134 c CA -0.623 55.697 56.329 -0.015 0.000 1.377 134 c CB -0.065 42.378 42.510 -0.113 0.000 2.038 134 c HN 0.672 nan 8.230 nan 0.000 0.457 135 F N 5.854 125.917 119.950 0.189 0.000 2.436 135 F HA 0.685 5.213 4.527 0.002 0.000 0.340 135 F C -0.090 175.762 175.800 0.087 0.000 1.113 135 F CA -0.892 57.189 58.000 0.135 0.000 1.022 135 F CB 1.475 40.582 39.000 0.178 0.000 1.128 135 F HN 0.293 nan 8.300 nan 0.000 0.466 136 L N 4.281 125.671 121.223 0.278 0.000 2.337 136 L HA 0.389 4.729 4.340 0.001 0.000 0.269 136 L C -0.598 176.492 176.870 0.366 0.000 1.018 136 L CA -0.219 54.742 54.840 0.203 0.000 0.876 136 L CB 0.748 42.821 42.059 0.024 0.000 1.236 136 L HN 0.525 nan 8.230 nan 0.000 0.436 137 N N 2.105 120.977 118.700 0.286 0.000 2.417 137 N HA 0.415 5.156 4.740 0.001 0.000 0.300 137 N C -0.549 175.073 175.510 0.187 0.000 1.102 137 N CA -0.977 52.200 53.050 0.212 0.000 0.886 137 N CB 0.892 39.442 38.487 0.105 0.000 1.203 137 N HN 0.470 nan 8.380 nan 0.000 0.496 138 N N 0.421 119.156 118.700 0.060 0.000 2.696 138 N HA -0.203 4.538 4.740 0.001 0.000 0.256 138 N C -1.499 174.074 175.510 0.105 0.000 1.031 138 N CA 0.709 53.768 53.050 0.014 0.000 0.730 138 N CB -1.381 37.123 38.487 0.029 0.000 0.894 138 N HN 0.418 nan 8.380 nan 0.000 0.544 139 F N -2.032 117.987 119.950 0.115 0.000 2.541 139 F HA 0.855 5.384 4.527 0.002 0.000 0.331 139 F C -0.200 175.795 175.800 0.325 0.000 1.057 139 F CA -1.429 56.624 58.000 0.088 0.000 0.975 139 F CB 1.339 40.219 39.000 -0.201 0.000 1.246 139 F HN 0.022 nan 8.300 nan 0.000 0.484 140 Y N 1.727 122.324 120.300 0.494 0.000 2.474 140 Y HA 0.436 4.987 4.550 0.001 0.000 0.326 140 Y C -2.957 173.268 175.900 0.542 0.000 1.160 140 Y CA -2.190 56.205 58.100 0.492 0.000 1.056 140 Y CB 2.300 40.933 38.460 0.289 0.000 1.330 140 Y HN 0.538 nan 8.280 nan 0.000 0.447 141 P HA 0.083 nan 4.420 nan 0.000 0.274 141 P C -0.092 177.191 177.300 -0.028 0.000 1.260 141 P CA -0.062 62.588 63.100 -0.751 0.000 0.793 141 P CB 1.284 32.645 31.700 -0.566 0.000 1.048 142 K N -0.459 119.754 120.400 -0.311 0.000 2.147 142 K HA -0.087 4.234 4.320 0.001 0.000 0.205 142 K C 0.186 176.844 176.600 0.096 0.000 1.049 142 K CA 0.995 57.096 56.287 -0.310 0.000 0.936 142 K CB -0.250 31.720 32.500 -0.883 0.000 0.722 142 K HN 0.438 nan 8.250 nan 0.000 0.446 143 D N 0.999 121.405 120.400 0.010 0.000 2.417 143 D HA 0.113 4.754 4.640 0.001 0.000 0.250 143 D C -0.319 176.069 176.300 0.148 0.000 1.166 143 D CA 0.589 54.615 54.000 0.044 0.000 0.881 143 D CB 0.971 41.745 40.800 -0.043 0.000 1.164 143 D HN 0.198 nan 8.370 nan 0.000 0.467 144 I N 1.747 122.420 120.570 0.172 0.000 2.908 144 I HA 0.216 4.387 4.170 0.001 0.000 0.300 144 I C -1.681 174.499 176.117 0.105 0.000 1.385 144 I CA -0.744 60.608 61.300 0.086 0.000 1.004 144 I CB 2.441 40.316 38.000 -0.209 0.000 1.309 144 I HN 0.145 nan 8.210 nan 0.000 0.449 145 N N 4.649 123.361 118.700 0.020 0.000 2.284 145 N HA 0.741 5.482 4.740 0.001 0.000 0.300 145 N C -2.039 173.439 175.510 -0.052 0.000 1.047 145 N CA -0.359 52.705 53.050 0.024 0.000 0.821 145 N CB 2.221 40.718 38.487 0.016 0.000 1.337 145 N HN 0.301 nan 8.380 nan 0.000 0.482 146 V N 2.699 122.579 119.914 -0.056 0.000 2.656 146 V HA 0.553 4.674 4.120 0.001 0.000 0.307 146 V C -0.439 175.592 176.094 -0.106 0.000 1.051 146 V CA -0.759 61.455 62.300 -0.143 0.000 0.893 146 V CB 1.811 33.513 31.823 -0.203 0.000 0.999 146 V HN 0.637 nan 8.190 nan 0.000 0.426 147 K N 2.533 122.826 120.400 -0.177 0.000 2.426 147 K HA 0.522 4.843 4.320 0.001 0.000 0.251 147 K C -1.822 174.663 176.600 -0.192 0.000 0.941 147 K CA -0.628 55.607 56.287 -0.086 0.000 0.808 147 K CB 2.881 35.357 32.500 -0.040 0.000 1.265 147 K HN 0.584 nan 8.250 nan 0.000 0.432 148 W N 1.713 122.999 121.300 -0.024 0.000 2.551 148 W HA 0.409 5.070 4.660 0.001 0.000 0.330 148 W C -0.154 176.339 176.519 -0.044 0.000 1.063 148 W CA -0.476 56.855 57.345 -0.024 0.000 1.222 148 W CB 1.465 30.921 29.460 -0.006 0.000 1.349 148 W HN 0.166 nan 8.180 nan 0.000 0.536 149 K N 3.779 124.295 120.400 0.193 0.000 2.443 149 K HA 0.576 4.897 4.320 0.001 0.000 0.252 149 K C -1.098 175.483 176.600 -0.033 0.000 0.933 149 K CA -0.779 55.534 56.287 0.044 0.000 0.792 149 K CB 2.157 34.640 32.500 -0.027 0.000 1.185 149 K HN 0.348 nan 8.250 nan 0.000 0.425 150 I N 2.841 123.323 120.570 -0.147 0.000 2.382 150 I HA 0.123 4.294 4.170 0.001 0.000 0.286 150 I C -0.529 175.390 176.117 -0.329 0.000 1.002 150 I CA -0.452 60.620 61.300 -0.381 0.000 1.135 150 I CB 1.556 39.285 38.000 -0.451 0.000 1.288 150 I HN 0.688 nan 8.210 nan 0.000 0.448 151 D N 5.397 125.597 120.400 -0.333 0.000 2.708 151 D HA -0.194 4.447 4.640 0.001 0.000 0.236 151 D C 1.177 177.401 176.300 -0.127 0.000 1.146 151 D CA 1.635 55.520 54.000 -0.191 0.000 0.662 151 D CB -0.868 39.870 40.800 -0.104 0.000 1.059 151 D HN 1.146 nan 8.370 nan 0.000 0.428 152 G N -1.023 107.702 108.800 -0.125 0.000 2.212 152 G HA2 -0.323 3.637 3.960 0.001 0.000 0.266 152 G HA3 -0.323 3.637 3.960 0.001 0.000 0.266 152 G C 0.353 175.213 174.900 -0.067 0.000 0.978 152 G CA 0.803 45.853 45.100 -0.083 0.000 0.632 152 G HN 0.906 nan 8.290 nan 0.000 0.537 153 S N 0.112 115.764 115.700 -0.080 0.000 2.489 153 S HA 0.516 4.986 4.470 0.001 0.000 0.291 153 S C 0.239 174.812 174.600 -0.046 0.000 1.151 153 S CA 0.012 58.176 58.200 -0.060 0.000 1.082 153 S CB 1.302 64.463 63.200 -0.066 0.000 1.019 153 S HN 0.464 nan 8.310 nan 0.000 0.492 154 E N 2.290 122.478 120.200 -0.020 0.000 2.465 154 E HA 0.025 4.376 4.350 0.001 0.000 0.260 154 E C -0.231 176.377 176.600 0.013 0.000 0.980 154 E CA -0.078 56.327 56.400 0.009 0.000 0.927 154 E CB 0.435 30.142 29.700 0.013 0.000 0.934 154 E HN 0.424 nan 8.360 nan 0.000 0.459 155 R N 3.430 123.963 120.500 0.054 0.000 2.295 155 R HA 0.123 4.463 4.340 0.001 0.000 0.324 155 R C 0.134 176.472 176.300 0.063 0.000 0.968 155 R CA 0.092 56.215 56.100 0.039 0.000 0.837 155 R CB 0.863 31.190 30.300 0.046 0.000 1.133 155 R HN 0.635 nan 8.270 nan 0.000 0.450 156 Q N 1.912 121.731 119.800 0.031 0.000 2.396 156 Q HA 0.131 4.472 4.340 0.001 0.000 0.220 156 Q C -0.099 175.912 176.000 0.019 0.000 0.900 156 Q CA 0.179 56.004 55.803 0.037 0.000 0.925 156 Q CB 0.377 29.132 28.738 0.029 0.000 1.065 156 Q HN 0.669 nan 8.270 nan 0.000 0.535 157 N N -0.616 118.081 118.700 -0.005 0.000 2.466 157 N HA 0.278 5.019 4.740 0.001 0.000 0.294 157 N C 0.577 176.054 175.510 -0.054 0.000 1.129 157 N CA 0.407 53.446 53.050 -0.018 0.000 0.931 157 N CB 1.495 39.974 38.487 -0.013 0.000 1.193 157 N HN 0.157 nan 8.380 nan 0.000 0.500 158 G N -0.771 107.996 108.800 -0.055 0.000 2.132 158 G HA2 -0.208 3.753 3.960 0.001 0.000 0.234 158 G HA3 -0.208 3.753 3.960 0.001 0.000 0.234 158 G C -0.611 174.208 174.900 -0.135 0.000 0.989 158 G CA 0.314 45.359 45.100 -0.091 0.000 0.676 158 G HN 0.608 nan 8.290 nan 0.000 0.522 159 V N 0.473 120.332 119.914 -0.092 0.000 2.472 159 V HA 0.831 4.952 4.120 0.001 0.000 0.290 159 V C 0.001 176.092 176.094 -0.006 0.000 1.037 159 V CA -0.883 61.370 62.300 -0.079 0.000 0.908 159 V CB 1.799 33.627 31.823 0.009 0.000 0.985 159 V HN 0.299 nan 8.190 nan 0.000 0.454 160 L N 4.871 126.096 121.223 0.003 0.000 2.476 160 L HA 0.602 4.943 4.340 0.001 0.000 0.269 160 L C -0.652 176.244 176.870 0.044 0.000 0.965 160 L CA -0.201 54.659 54.840 0.034 0.000 0.845 160 L CB 2.142 44.208 42.059 0.012 0.000 1.259 160 L HN 0.625 nan 8.230 nan 0.000 0.403 161 N N 1.855 120.593 118.700 0.064 0.000 2.370 161 N HA 0.658 5.399 4.740 0.001 0.000 0.303 161 N C -1.155 174.368 175.510 0.022 0.000 1.103 161 N CA -0.473 52.562 53.050 -0.024 0.000 0.848 161 N CB 2.305 40.736 38.487 -0.093 0.000 1.235 161 N HN 0.453 nan 8.380 nan 0.000 0.496 162 S N 0.513 116.151 115.700 -0.103 0.000 2.540 162 S HA 0.726 5.197 4.470 0.001 0.000 0.275 162 S C -1.982 172.610 174.600 -0.012 0.000 1.123 162 S CA -0.713 57.543 58.200 0.094 0.000 0.907 162 S CB 0.489 63.757 63.200 0.113 0.000 1.081 162 S HN 0.448 nan 8.310 nan 0.000 0.476 163 W N 1.881 123.262 121.300 0.135 0.000 2.844 163 W HA 0.571 5.231 4.660 0.001 0.000 0.340 163 W C 0.406 177.005 176.519 0.133 0.000 1.093 163 W CA -0.782 56.659 57.345 0.159 0.000 1.212 163 W CB 0.544 30.103 29.460 0.164 0.000 1.422 163 W HN 0.705 nan 8.180 nan 0.000 0.515 164 T N -1.810 112.951 114.554 0.344 0.000 2.824 164 T HA 0.404 4.755 4.350 0.001 0.000 0.277 164 T C -0.144 174.700 174.700 0.239 0.000 0.975 164 T CA -0.733 61.495 62.100 0.213 0.000 0.966 164 T CB 1.249 70.182 68.868 0.109 0.000 1.054 164 T HN 0.303 nan 8.240 nan 0.000 0.533 165 D N 0.295 120.777 120.400 0.137 0.000 2.387 165 D HA 0.142 4.783 4.640 0.001 0.000 0.251 165 D C 0.233 176.505 176.300 -0.045 0.000 1.141 165 D CA -0.377 53.695 54.000 0.120 0.000 0.987 165 D CB 0.762 41.607 40.800 0.075 0.000 1.116 165 D HN 0.662 nan 8.370 nan 0.000 0.491 166 Q N 0.978 120.664 119.800 -0.189 0.000 2.269 166 Q HA -0.087 4.254 4.340 0.001 0.000 0.300 166 Q C -0.647 175.189 176.000 -0.274 0.000 1.070 166 Q CA 0.141 55.624 55.803 -0.533 0.000 0.957 166 Q CB 0.319 28.807 28.738 -0.416 0.000 1.131 166 Q HN 0.251 nan 8.270 nan 0.000 0.377 167 D N 1.732 121.961 120.400 -0.285 0.000 2.472 167 D HA -0.080 4.560 4.640 0.001 0.000 0.248 167 D C 0.975 177.202 176.300 -0.121 0.000 1.174 167 D CA 0.813 54.718 54.000 -0.160 0.000 0.883 167 D CB 0.796 41.508 40.800 -0.145 0.000 1.149 167 D HN 0.615 nan 8.370 nan 0.000 0.488 168 S N 3.639 119.293 115.700 -0.076 0.000 2.420 168 S HA -0.274 4.197 4.470 0.001 0.000 0.237 168 S C 1.305 175.876 174.600 -0.049 0.000 1.023 168 S CA 1.288 59.458 58.200 -0.051 0.000 0.991 168 S CB -0.264 62.918 63.200 -0.029 0.000 0.792 168 S HN 0.734 nan 8.310 nan 0.000 0.488 169 K N -1.037 119.329 120.400 -0.057 0.000 2.477 169 K HA 0.365 4.686 4.320 0.001 0.000 0.208 169 K C 0.275 176.839 176.600 -0.061 0.000 1.117 169 K CA 0.320 56.578 56.287 -0.049 0.000 1.039 169 K CB 0.441 32.919 32.500 -0.036 0.000 0.937 169 K HN 0.177 nan 8.250 nan 0.000 0.570 170 D N 0.698 121.048 120.400 -0.082 0.000 2.482 170 D HA 0.110 4.750 4.640 0.001 0.000 0.251 170 D C -0.018 176.205 176.300 -0.128 0.000 1.073 170 D CA 0.812 54.758 54.000 -0.090 0.000 0.892 170 D CB 0.720 41.469 40.800 -0.086 0.000 1.202 170 D HN 0.069 nan 8.370 nan 0.000 0.496 171 S N -0.895 114.707 115.700 -0.163 0.000 3.084 171 S HA -0.184 4.287 4.470 0.001 0.000 0.277 171 S C 0.660 175.098 174.600 -0.270 0.000 1.295 171 S CA 1.120 59.190 58.200 -0.217 0.000 1.170 171 S CB -2.268 60.801 63.200 -0.219 0.000 1.412 171 S HN 0.622 nan 8.310 nan 0.000 0.669 172 T N -1.041 113.373 114.554 -0.233 0.000 2.849 172 T HA 0.720 5.071 4.350 0.001 0.000 0.276 172 T C -0.255 174.154 174.700 -0.485 0.000 0.971 172 T CA -0.451 61.540 62.100 -0.181 0.000 0.949 172 T CB 0.846 69.665 68.868 -0.081 0.000 1.093 172 T HN 0.190 nan 8.240 nan 0.000 0.545 173 Y N -1.012 119.088 120.300 -0.334 0.000 2.562 173 Y HA 0.671 5.223 4.550 0.002 0.000 0.343 173 Y C 0.412 175.877 175.900 -0.726 0.000 1.025 173 Y CA -0.911 56.906 58.100 -0.472 0.000 1.082 173 Y CB 2.648 40.800 38.460 -0.513 0.000 1.264 173 Y HN 0.767 nan 8.280 nan 0.000 0.478 174 S N 2.208 117.820 115.700 -0.148 0.000 2.569 174 S HA 0.718 5.189 4.470 0.001 0.000 0.280 174 S C -1.334 173.403 174.600 0.229 0.000 1.111 174 S CA -0.845 57.371 58.200 0.027 0.000 0.887 174 S CB 1.872 65.092 63.200 0.033 0.000 1.095 174 S HN 0.642 nan 8.310 nan 0.000 0.476 175 M N 1.913 121.693 119.600 0.299 0.000 2.531 175 M HA 0.567 5.048 4.480 0.001 0.000 0.286 175 M C -1.560 174.813 176.300 0.121 0.000 1.232 175 M CA -0.376 54.985 55.300 0.101 0.000 0.877 175 M CB 2.194 34.742 32.600 -0.087 0.000 1.726 175 M HN 0.636 nan 8.290 nan 0.000 0.463 176 S N 1.584 117.297 115.700 0.023 0.000 2.532 176 S HA 0.648 5.119 4.470 0.001 0.000 0.299 176 S C -1.462 173.114 174.600 -0.040 0.000 1.105 176 S CA -0.423 57.842 58.200 0.109 0.000 1.018 176 S CB 1.692 65.042 63.200 0.250 0.000 1.021 176 S HN 0.676 nan 8.310 nan 0.000 0.483 177 S N 3.299 118.995 115.700 -0.007 0.000 2.552 177 S HA 0.647 5.118 4.470 0.001 0.000 0.314 177 S C -1.001 173.716 174.600 0.196 0.000 1.099 177 S CA -0.381 57.891 58.200 0.119 0.000 1.070 177 S CB 1.008 64.343 63.200 0.227 0.000 0.998 177 S HN 0.734 nan 8.310 nan 0.000 0.474 178 T N 5.417 120.007 114.554 0.060 0.000 2.791 178 T HA 0.421 4.772 4.350 0.001 0.000 0.288 178 T C -0.835 173.713 174.700 -0.254 0.000 0.999 178 T CA -0.398 61.654 62.100 -0.081 0.000 0.952 178 T CB 0.903 69.722 68.868 -0.083 0.000 0.938 178 T HN 0.539 nan 8.240 nan 0.000 0.444 179 L N 4.274 125.155 121.223 -0.570 0.000 2.265 179 L HA 0.604 4.945 4.340 0.001 0.000 0.289 179 L C -0.279 176.332 176.870 -0.432 0.000 1.033 179 L CA 0.231 54.626 54.840 -0.742 0.000 0.814 179 L CB 0.881 42.042 42.059 -1.496 0.000 1.203 179 L HN 0.515 nan 8.230 nan 0.000 0.423 180 T N 7.147 121.534 114.554 -0.278 0.000 2.797 180 T HA 0.736 5.087 4.350 0.001 0.000 0.279 180 T C -0.476 174.144 174.700 -0.134 0.000 0.991 180 T CA -0.395 61.593 62.100 -0.186 0.000 0.979 180 T CB 1.008 69.798 68.868 -0.129 0.000 0.943 180 T HN 0.684 nan 8.240 nan 0.000 0.444 181 L N 0.119 121.282 121.223 -0.099 0.000 2.491 181 L HA 0.852 5.193 4.340 0.001 0.000 0.254 181 L C 0.120 176.986 176.870 -0.007 0.000 1.048 181 L CA -1.402 53.420 54.840 -0.031 0.000 0.855 181 L CB 1.537 43.607 42.059 0.018 0.000 1.466 181 L HN 0.601 nan 8.230 nan 0.000 0.409 182 T N -2.483 112.089 114.554 0.031 0.000 2.860 182 T HA 0.149 4.500 4.350 0.001 0.000 0.299 182 T C 0.846 175.594 174.700 0.080 0.000 1.045 182 T CA 0.137 62.260 62.100 0.038 0.000 1.071 182 T CB 1.284 70.178 68.868 0.043 0.000 0.985 182 T HN 0.940 nan 8.240 nan 0.000 0.537 183 K N 0.796 121.236 120.400 0.066 0.000 2.063 183 K HA -0.219 4.102 4.320 0.001 0.000 0.208 183 K C 1.786 178.479 176.600 0.155 0.000 1.048 183 K CA 2.049 58.406 56.287 0.115 0.000 0.928 183 K CB -0.488 32.055 32.500 0.072 0.000 0.713 183 K HN 0.835 nan 8.250 nan 0.000 0.442 184 D N 0.475 120.934 120.400 0.099 0.000 2.103 184 D HA -0.212 4.429 4.640 0.001 0.000 0.190 184 D C 1.638 178.000 176.300 0.103 0.000 0.997 184 D CA 1.973 56.020 54.000 0.079 0.000 0.833 184 D CB 0.067 40.898 40.800 0.053 0.000 0.961 184 D HN 0.332 nan 8.370 nan 0.000 0.447 185 E N -1.215 119.069 120.200 0.140 0.000 2.038 185 E HA -0.249 4.102 4.350 0.001 0.000 0.195 185 E C 2.077 178.871 176.600 0.322 0.000 1.000 185 E CA 1.167 57.697 56.400 0.216 0.000 0.803 185 E CB -0.394 29.436 29.700 0.216 0.000 0.750 185 E HN 0.446 nan 8.360 nan 0.000 0.448 186 Y N 2.191 122.605 120.300 0.191 0.000 2.102 186 Y HA -0.279 4.272 4.550 0.002 0.000 0.280 186 Y C 2.045 178.084 175.900 0.232 0.000 1.178 186 Y CA 1.825 60.059 58.100 0.223 0.000 1.146 186 Y CB -0.057 38.428 38.460 0.043 0.000 0.968 186 Y HN -0.020 nan 8.280 nan 0.000 0.504 187 E N 0.254 120.476 120.200 0.035 0.000 2.338 187 E HA -0.144 4.207 4.350 0.001 0.000 0.197 187 E C 1.829 178.367 176.600 -0.104 0.000 1.007 187 E CA 0.963 57.318 56.400 -0.075 0.000 0.849 187 E CB -0.257 29.457 29.700 0.025 0.000 0.774 187 E HN 0.592 nan 8.360 nan 0.000 0.506 188 R N 0.018 120.448 120.500 -0.117 0.000 2.334 188 R HA 0.130 4.471 4.340 0.001 0.000 0.220 188 R C -0.010 175.922 176.300 -0.613 0.000 0.917 188 R CA 0.136 56.050 56.100 -0.311 0.000 1.073 188 R CB 0.188 30.286 30.300 -0.337 0.000 1.056 188 R HN 0.200 nan 8.270 nan 0.000 0.506 189 H N -2.373 116.657 119.070 -0.066 0.000 2.946 189 H HA 0.254 4.811 4.556 0.001 0.000 0.365 189 H C 0.115 175.355 175.328 -0.147 0.000 1.197 189 H CA -0.805 55.166 56.048 -0.129 0.000 1.131 189 H CB 1.669 31.313 29.762 -0.196 0.000 1.849 189 H HN -0.162 nan 8.280 nan 0.000 0.555 190 N N -0.288 118.362 118.700 -0.082 0.000 2.646 190 N HA 0.072 4.813 4.740 0.001 0.000 0.214 190 N C -0.403 175.009 175.510 -0.163 0.000 1.042 190 N CA 0.189 53.194 53.050 -0.075 0.000 0.925 190 N CB 0.614 39.069 38.487 -0.053 0.000 1.383 190 N HN 0.340 nan 8.380 nan 0.000 0.439 191 S N 0.395 115.903 115.700 -0.320 0.000 2.499 191 S HA 0.369 4.840 4.470 0.001 0.000 0.279 191 S C -1.383 172.795 174.600 -0.703 0.000 1.219 191 S CA -0.238 57.744 58.200 -0.364 0.000 1.062 191 S CB 0.675 63.739 63.200 -0.227 0.000 0.978 191 S HN 0.211 nan 8.310 nan 0.000 0.489 192 Y N 1.103 121.148 120.300 -0.425 0.000 2.338 192 Y HA 0.453 5.004 4.550 0.001 0.000 0.333 192 Y C 0.387 176.162 175.900 -0.207 0.000 0.968 192 Y CA -0.594 57.298 58.100 -0.346 0.000 1.123 192 Y CB 2.005 40.072 38.460 -0.655 0.000 1.165 192 Y HN 0.491 nan 8.280 nan 0.000 0.452 193 T N 2.520 117.113 114.554 0.065 0.000 2.912 193 T HA 0.514 4.864 4.350 0.001 0.000 0.299 193 T C -1.108 173.484 174.700 -0.179 0.000 1.052 193 T CA -0.757 61.323 62.100 -0.033 0.000 0.996 193 T CB 0.800 69.620 68.868 -0.080 0.000 1.070 193 T HN 0.710 nan 8.240 nan 0.000 0.465 194 c N 1.623 119.971 118.600 -0.419 0.000 2.369 194 c HA 0.803 5.374 4.570 0.001 0.000 0.322 194 c C -0.349 173.479 174.090 -0.436 0.000 1.258 194 c CA -0.967 54.876 56.329 -0.809 0.000 1.487 194 c CB 0.081 41.833 42.510 -1.263 0.000 2.165 194 c HN 0.904 nan 8.230 nan 0.000 0.483 195 E N 1.838 121.818 120.200 -0.367 0.000 2.171 195 E HA 0.637 4.988 4.350 0.001 0.000 0.271 195 E C -0.520 175.951 176.600 -0.214 0.000 0.916 195 E CA -0.327 55.939 56.400 -0.224 0.000 0.774 195 E CB 2.197 31.806 29.700 -0.152 0.000 1.128 195 E HN 0.955 nan 8.360 nan 0.000 0.403 196 A N 2.623 125.340 122.820 -0.172 0.000 2.318 196 A HA 0.525 4.845 4.320 0.001 0.000 0.317 196 A C -0.399 177.128 177.584 -0.096 0.000 1.159 196 A CA -0.630 51.312 52.037 -0.158 0.000 0.799 196 A CB 1.199 20.083 19.000 -0.194 0.000 1.194 196 A HN 0.483 nan 8.150 nan 0.000 0.479 197 T N 3.143 117.656 114.554 -0.069 0.000 2.771 197 T HA 0.548 4.899 4.350 0.001 0.000 0.281 197 T C -0.578 174.133 174.700 0.020 0.000 0.982 197 T CA -0.025 62.058 62.100 -0.027 0.000 0.978 197 T CB 0.276 69.126 68.868 -0.030 0.000 0.930 197 T HN 0.701 nan 8.240 nan 0.000 0.447 198 H N 1.968 120.983 119.070 -0.091 0.000 2.996 198 H HA 0.228 4.785 4.556 0.001 0.000 0.368 198 H C 0.696 175.999 175.328 -0.042 0.000 1.185 198 H CA -0.736 55.258 56.048 -0.090 0.000 1.160 198 H CB 1.827 31.509 29.762 -0.134 0.000 1.820 198 H HN 0.654 nan 8.280 nan 0.000 0.547 199 K N 0.595 120.683 120.400 -0.519 0.000 2.360 199 K HA -0.099 4.222 4.320 0.001 0.000 0.201 199 K C 1.030 177.554 176.600 -0.127 0.000 1.046 199 K CA 2.018 58.133 56.287 -0.287 0.000 0.940 199 K CB -0.142 32.178 32.500 -0.302 0.000 0.748 199 K HN 0.459 nan 8.250 nan 0.000 0.465 200 T N -2.201 112.347 114.554 -0.009 0.000 3.160 200 T HA 0.021 4.371 4.350 0.001 0.000 0.257 200 T C 0.573 175.336 174.700 0.105 0.000 1.147 200 T CA 0.040 62.229 62.100 0.148 0.000 1.064 200 T CB 0.105 69.171 68.868 0.330 0.000 0.949 200 T HN 0.171 nan 8.240 nan 0.000 0.526 201 S N 0.684 116.426 115.700 0.070 0.000 2.548 201 S HA 0.455 4.926 4.470 0.001 0.000 0.276 201 S C 0.791 175.400 174.600 0.015 0.000 1.129 201 S CA -0.332 57.893 58.200 0.042 0.000 0.931 201 S CB 1.742 64.968 63.200 0.044 0.000 1.068 201 S HN 0.368 nan 8.310 nan 0.000 0.480 202 T N 0.632 115.191 114.554 0.008 0.000 3.129 202 T HA 0.352 4.703 4.350 0.001 0.000 0.251 202 T C 0.406 175.103 174.700 -0.005 0.000 1.117 202 T CA -0.084 62.015 62.100 -0.002 0.000 1.034 202 T CB -0.168 68.700 68.868 -0.000 0.000 0.968 202 T HN 0.326 nan 8.240 nan 0.000 0.526 203 S N 1.483 117.181 115.700 -0.005 0.000 2.556 203 S HA 0.580 5.051 4.470 0.001 0.000 0.271 203 S C -2.889 171.701 174.600 -0.015 0.000 1.135 203 S CA -1.221 56.972 58.200 -0.011 0.000 0.858 203 S CB 1.832 65.026 63.200 -0.010 0.000 1.114 203 S HN 0.044 nan 8.310 nan 0.000 0.468 204 P HA 0.139 nan 4.420 nan 0.000 0.266 204 P C -1.017 176.259 177.300 -0.040 0.000 1.186 204 P CA 0.192 63.269 63.100 -0.038 0.000 0.767 204 P CB 0.156 31.828 31.700 -0.047 0.000 0.820 205 I N 2.716 123.255 120.570 -0.052 0.000 2.306 205 I HA 0.204 4.375 4.170 0.001 0.000 0.288 205 I C 0.286 176.355 176.117 -0.080 0.000 1.036 205 I CA -0.742 60.526 61.300 -0.054 0.000 1.221 205 I CB 0.806 38.773 38.000 -0.054 0.000 1.385 205 I HN 0.080 nan 8.210 nan 0.000 0.472 206 V N 4.019 123.892 119.914 -0.068 0.000 2.581 206 V HA 0.674 4.794 4.120 0.001 0.000 0.303 206 V C -0.484 175.568 176.094 -0.070 0.000 1.041 206 V CA -0.529 61.720 62.300 -0.084 0.000 0.907 206 V CB 1.856 33.636 31.823 -0.071 0.000 0.994 206 V HN 0.511 nan 8.190 nan 0.000 0.442 207 K N 2.689 123.036 120.400 -0.088 0.000 2.443 207 K HA 0.774 5.095 4.320 0.001 0.000 0.252 207 K C -0.879 175.706 176.600 -0.026 0.000 0.933 207 K CA -0.155 56.101 56.287 -0.051 0.000 0.792 207 K CB 1.920 34.382 32.500 -0.063 0.000 1.185 207 K HN 1.051 nan 8.250 nan 0.000 0.425 208 S N 2.463 118.183 115.700 0.033 0.000 2.625 208 S HA 0.840 5.311 4.470 0.001 0.000 0.271 208 S C -1.844 172.869 174.600 0.188 0.000 1.161 208 S CA -0.714 57.523 58.200 0.061 0.000 0.820 208 S CB 0.785 63.974 63.200 -0.017 0.000 1.137 208 S HN 0.425 nan 8.310 nan 0.000 0.470 209 F N 0.703 120.714 119.950 0.101 0.000 2.654 209 F HA 0.689 5.217 4.527 0.001 0.000 0.308 209 F C -1.361 174.532 175.800 0.156 0.000 1.108 209 F CA -0.954 57.108 58.000 0.103 0.000 0.957 209 F CB 0.948 40.005 39.000 0.095 0.000 1.309 209 F HN 0.424 nan 8.300 nan 0.000 0.446 210 N N 2.832 121.722 118.700 0.316 0.000 2.408 210 N HA 0.343 5.084 4.740 0.001 0.000 0.280 210 N C -0.631 175.095 175.510 0.359 0.000 1.002 210 N CA -0.647 52.521 53.050 0.198 0.000 0.907 210 N CB 2.343 40.893 38.487 0.105 0.000 1.161 210 N HN 0.790 nan 8.380 nan 0.000 0.488 211 R N 0.000 120.691 120.500 0.319 0.000 2.786 211 R HA 0.000 4.341 4.340 0.001 0.000 0.208 211 R CA 0.000 56.276 56.100 0.293 0.000 0.921 211 R CB 0.000 30.374 30.300 0.124 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535