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 3e1a_1_S DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.603 176.600 0.005 0.000 1.382 9 E CA 0.000 56.403 56.400 0.005 0.000 0.976 9 E CB 0.000 29.703 29.700 0.006 0.000 0.812 10 L N 2.243 123.469 121.223 0.005 0.000 2.529 10 L HA 0.040 4.379 4.340 -0.000 0.000 0.287 10 L C 0.599 177.471 176.870 0.003 0.000 1.241 10 L CA 1.142 55.985 54.840 0.005 0.000 0.857 10 L CB 0.162 42.224 42.059 0.006 0.000 1.113 10 L HN 0.230 nan 8.230 nan 0.000 0.504 11 Q N 2.943 122.745 119.800 0.002 0.000 2.293 11 Q HA 0.462 4.802 4.340 -0.000 0.000 0.261 11 Q C -0.999 174.999 176.000 -0.003 0.000 0.960 11 Q CA -0.500 55.302 55.803 -0.002 0.000 0.882 11 Q CB 1.737 30.473 28.738 -0.003 0.000 1.275 11 Q HN 0.518 nan 8.270 nan 0.000 0.445 12 E N 2.573 122.770 120.200 -0.005 0.000 2.373 12 E HA 0.312 4.662 4.350 -0.000 0.000 0.251 12 E C -1.295 175.299 176.600 -0.011 0.000 0.923 12 E CA -0.426 55.971 56.400 -0.006 0.000 0.798 12 E CB 1.950 31.648 29.700 -0.004 0.000 1.303 12 E HN 0.180 nan 8.360 nan 0.000 0.412 13 K N 3.749 124.141 120.400 -0.014 0.000 2.378 13 K HA 0.287 4.607 4.320 -0.000 0.000 0.252 13 K C -0.004 176.581 176.600 -0.025 0.000 0.931 13 K CA -0.878 55.398 56.287 -0.018 0.000 0.794 13 K CB 1.414 33.903 32.500 -0.018 0.000 1.181 13 K HN 0.396 nan 8.250 nan 0.000 0.425 14 L N 2.802 124.010 121.223 -0.026 0.000 2.479 14 L HA 0.198 4.538 4.340 -0.000 0.000 0.270 14 L C 0.331 177.181 176.870 -0.032 0.000 1.236 14 L CA 0.512 55.333 54.840 -0.033 0.000 0.823 14 L CB -0.269 41.777 42.059 -0.022 0.000 1.098 14 L HN 0.891 nan 8.230 nan 0.000 0.500 15 I N -0.342 120.205 120.570 -0.039 0.000 4.079 15 I HA 0.362 4.532 4.170 -0.000 0.000 0.276 15 I C 0.659 176.767 176.117 -0.015 0.000 1.146 15 I CA 0.633 61.917 61.300 -0.027 0.000 1.324 15 I CB 0.842 38.822 38.000 -0.033 0.000 1.638 15 I HN 0.827 nan 8.210 nan 0.000 0.436 16 A N 0.402 123.210 122.820 -0.020 0.000 2.527 16 A HA 0.840 5.160 4.320 -0.000 0.000 0.293 16 A C -1.570 176.028 177.584 0.022 0.000 1.117 16 A CA -0.450 51.591 52.037 0.007 0.000 0.723 16 A CB 2.417 21.430 19.000 0.021 0.000 1.313 16 A HN -0.090 nan 8.150 nan 0.000 0.411 17 V N 0.393 120.333 119.914 0.043 0.000 3.120 17 V HA 0.512 4.632 4.120 -0.000 0.000 0.303 17 V C -1.434 174.699 176.094 0.065 0.000 1.238 17 V CA -0.771 61.566 62.300 0.062 0.000 1.008 17 V CB 2.608 34.469 31.823 0.063 0.000 1.064 17 V HN 1.066 nan 8.190 nan 0.000 0.434 18 N N 2.343 121.086 118.700 0.072 0.000 2.370 18 N HA 0.547 5.287 4.740 -0.000 0.000 0.303 18 N C 0.531 176.068 175.510 0.046 0.000 1.103 18 N CA -0.742 52.340 53.050 0.053 0.000 0.848 18 N CB 1.913 40.427 38.487 0.045 0.000 1.235 18 N HN 0.624 nan 8.380 nan 0.000 0.496 19 R N 1.311 121.828 120.500 0.028 0.000 2.119 19 R HA 0.059 4.399 4.340 -0.000 0.000 0.222 19 R C -0.028 176.263 176.300 -0.015 0.000 1.088 19 R CA 0.200 56.307 56.100 0.012 0.000 0.984 19 R CB 0.011 30.319 30.300 0.014 0.000 0.884 19 R HN 0.448 nan 8.270 nan 0.000 0.447 20 V N 2.389 122.296 119.914 -0.011 0.000 5.844 20 V HA -0.251 3.869 4.120 -0.000 0.000 0.140 20 V C -1.546 174.528 176.094 -0.032 0.000 0.731 20 V CA 1.290 63.577 62.300 -0.022 0.000 0.497 20 V CB -0.932 30.878 31.823 -0.022 0.000 0.326 20 V HN 0.526 nan 8.190 nan 0.000 0.368 21 S N 4.542 120.234 115.700 -0.013 0.000 2.616 21 S HA 0.617 5.087 4.470 -0.000 0.000 0.276 21 S C -1.005 173.599 174.600 0.008 0.000 1.159 21 S CA -0.680 57.525 58.200 0.008 0.000 1.000 21 S CB 1.677 64.894 63.200 0.028 0.000 1.117 21 S HN 0.876 nan 8.310 nan 0.000 0.464 22 K N 1.517 121.920 120.400 0.004 0.000 2.340 22 K HA 0.699 5.019 4.320 -0.000 0.000 0.244 22 K C 0.022 176.624 176.600 0.003 0.000 0.973 22 K CA -0.652 55.634 56.287 -0.001 0.000 0.828 22 K CB 1.778 34.272 32.500 -0.011 0.000 1.226 22 K HN 0.816 nan 8.250 nan 0.000 0.437 23 T N -0.848 113.707 114.554 0.002 0.000 2.856 23 T HA 0.267 4.617 4.350 -0.000 0.000 0.306 23 T C 0.306 175.002 174.700 -0.005 0.000 1.062 23 T CA -0.723 61.378 62.100 0.001 0.000 1.083 23 T CB 1.226 70.094 68.868 0.000 0.000 0.984 23 T HN 0.346 nan 8.240 nan 0.000 0.542 24 V N 0.735 120.646 119.914 -0.005 0.000 4.537 24 V HA 0.427 4.547 4.120 -0.000 0.000 0.308 24 V C 1.573 177.663 176.094 -0.007 0.000 1.541 24 V CA -0.314 61.981 62.300 -0.009 0.000 0.869 24 V CB 1.016 32.830 31.823 -0.015 0.000 1.211 24 V HN 1.086 nan 8.190 nan 0.000 0.463 25 K N 0.608 121.003 120.400 -0.008 0.000 1.974 25 K HA 0.063 4.383 4.320 -0.000 0.000 0.231 25 K C 0.681 177.279 176.600 -0.003 0.000 1.035 25 K CA 2.212 58.495 56.287 -0.006 0.000 1.044 25 K CB -1.043 31.453 32.500 -0.007 0.000 0.738 25 K HN 2.045 nan 8.250 nan 0.000 0.447 26 G N -1.802 106.997 108.800 -0.001 0.000 2.716 26 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 26 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 26 G C 0.293 175.194 174.900 0.002 0.000 1.337 26 G CA -0.133 44.966 45.100 -0.001 0.000 0.829 26 G HN 0.656 nan 8.290 nan 0.000 0.599 27 G N 0.408 109.212 108.800 0.007 0.000 2.583 27 G HA2 0.479 4.439 3.960 -0.000 0.000 0.215 27 G HA3 0.479 4.439 3.960 -0.000 0.000 0.215 27 G C 0.703 175.614 174.900 0.018 0.000 1.481 27 G CA 1.195 46.304 45.100 0.015 0.000 0.948 27 G HN 0.992 nan 8.290 nan 0.000 0.511 28 R N -0.588 119.930 120.500 0.031 0.000 2.740 28 R HA 0.546 4.886 4.340 -0.000 0.000 0.273 28 R C -1.053 175.277 176.300 0.049 0.000 0.998 28 R CA -0.703 55.422 56.100 0.042 0.000 0.900 28 R CB 1.729 32.064 30.300 0.058 0.000 1.223 28 R HN 0.471 nan 8.270 nan 0.000 0.466 29 I N 0.144 120.731 120.570 0.029 0.000 2.797 29 I HA 0.720 4.890 4.170 -0.000 0.000 0.307 29 I C -1.003 175.147 176.117 0.055 0.000 1.033 29 I CA -1.032 60.253 61.300 -0.025 0.000 1.071 29 I CB 1.925 39.860 38.000 -0.108 0.000 1.255 29 I HN 0.631 nan 8.210 nan 0.000 0.445 30 F N 1.282 121.160 119.950 -0.121 0.000 2.675 30 F HA 0.885 5.412 4.527 -0.000 0.000 0.324 30 F C -0.531 175.101 175.800 -0.281 0.000 1.106 30 F CA -0.871 57.000 58.000 -0.215 0.000 0.970 30 F CB 1.509 40.350 39.000 -0.264 0.000 1.385 30 F HN 0.673 nan 8.300 nan 0.000 0.489 31 S N -0.154 115.443 115.700 -0.171 0.000 2.625 31 S HA 0.780 5.250 4.470 -0.000 0.000 0.271 31 S C -2.203 172.083 174.600 -0.523 0.000 1.161 31 S CA -0.620 57.419 58.200 -0.267 0.000 0.820 31 S CB 1.181 64.303 63.200 -0.129 0.000 1.137 31 S HN 0.527 nan 8.310 nan 0.000 0.470 32 F N 1.915 121.945 119.950 0.133 0.000 2.460 32 F HA 0.515 5.042 4.527 0.000 0.000 0.341 32 F C 0.829 176.668 175.800 0.065 0.000 1.130 32 F CA -0.450 57.608 58.000 0.096 0.000 0.962 32 F CB 2.020 41.078 39.000 0.096 0.000 1.171 32 F HN 0.618 nan 8.300 nan 0.000 0.436 33 T N 0.104 114.792 114.554 0.224 0.000 2.927 33 T HA 0.980 5.330 4.350 -0.000 0.000 0.286 33 T C -0.706 174.072 174.700 0.129 0.000 1.040 33 T CA -0.868 61.322 62.100 0.151 0.000 1.010 33 T CB 2.140 71.079 68.868 0.119 0.000 1.177 33 T HN 0.953 nan 8.240 nan 0.000 0.546 34 A N 1.125 124.007 122.820 0.104 0.000 2.594 34 A HA 0.664 4.984 4.320 -0.000 0.000 0.296 34 A C -1.655 175.912 177.584 -0.027 0.000 1.061 34 A CA -0.858 51.205 52.037 0.043 0.000 0.689 34 A CB 1.659 20.671 19.000 0.021 0.000 1.280 34 A HN 1.029 nan 8.150 nan 0.000 0.406 35 L N 3.005 124.142 121.223 -0.144 0.000 2.343 35 L HA 0.796 5.136 4.340 -0.000 0.000 0.278 35 L C -0.394 176.313 176.870 -0.271 0.000 0.996 35 L CA 0.165 54.739 54.840 -0.443 0.000 0.831 35 L CB 1.101 42.871 42.059 -0.482 0.000 1.232 35 L HN 1.116 nan 8.230 nan 0.000 0.413 36 T N 2.147 116.542 114.554 -0.264 0.000 2.916 36 T HA 0.778 5.128 4.350 -0.000 0.000 0.292 36 T C -0.417 174.238 174.700 -0.074 0.000 1.055 36 T CA -0.641 61.384 62.100 -0.125 0.000 1.009 36 T CB 2.128 70.949 68.868 -0.078 0.000 1.118 36 T HN 0.519 nan 8.240 nan 0.000 0.497 37 V N -0.609 119.291 119.914 -0.022 0.000 2.735 37 V HA 0.936 5.056 4.120 -0.000 0.000 0.310 37 V C -0.792 175.309 176.094 0.011 0.000 1.061 37 V CA -0.891 61.421 62.300 0.021 0.000 0.913 37 V CB 1.377 33.212 31.823 0.021 0.000 1.005 37 V HN 0.920 nan 8.190 nan 0.000 0.428 38 V N 2.491 122.420 119.914 0.025 0.000 2.864 38 V HA 1.038 5.158 4.120 -0.000 0.000 0.314 38 V C 0.648 176.748 176.094 0.010 0.000 1.073 38 V CA 0.400 62.709 62.300 0.015 0.000 0.956 38 V CB 1.938 33.773 31.823 0.020 0.000 1.023 38 V HN 1.464 nan 8.190 nan 0.000 0.435 39 G N 1.052 109.854 108.800 0.004 0.000 2.649 39 G HA2 0.592 4.552 3.960 -0.000 0.000 0.290 39 G HA3 0.592 4.552 3.960 -0.000 0.000 0.290 39 G C -2.310 172.591 174.900 0.003 0.000 1.426 39 G CA -0.416 44.684 45.100 0.001 0.000 0.794 39 G HN 0.598 nan 8.290 nan 0.000 0.483 40 D N -1.207 119.195 120.400 0.003 0.000 2.549 40 D HA 0.505 5.145 4.640 -0.000 0.000 0.251 40 D C 1.345 177.650 176.300 0.007 0.000 1.153 40 D CA 0.200 54.203 54.000 0.006 0.000 0.861 40 D CB 1.508 42.312 40.800 0.006 0.000 1.207 40 D HN 0.508 nan 8.370 nan 0.000 0.543 41 G N 3.320 112.126 108.800 0.011 0.000 2.479 41 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 41 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 41 G C 1.357 176.269 174.900 0.019 0.000 1.115 41 G CA 0.418 45.529 45.100 0.018 0.000 0.757 41 G HN 0.585 nan 8.290 nan 0.000 0.560 42 N N -0.183 118.525 118.700 0.013 0.000 2.519 42 N HA 0.137 4.877 4.740 -0.000 0.000 0.186 42 N C 1.594 177.110 175.510 0.011 0.000 1.062 42 N CA 1.296 54.352 53.050 0.011 0.000 0.910 42 N CB -0.038 38.453 38.487 0.008 0.000 0.958 42 N HN 0.352 nan 8.380 nan 0.000 0.445 43 G N -1.249 107.556 108.800 0.009 0.000 2.870 43 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 43 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 43 G C -0.291 174.606 174.900 -0.006 0.000 0.973 43 G CA -0.692 44.410 45.100 0.003 0.000 0.807 43 G HN 0.127 nan 8.290 nan 0.000 0.573 44 R N 0.853 121.350 120.500 -0.005 0.000 2.265 44 R HA 0.591 4.931 4.340 -0.000 0.000 0.319 44 R C -0.091 176.200 176.300 -0.015 0.000 1.006 44 R CA -0.190 55.904 56.100 -0.009 0.000 0.880 44 R CB 2.135 32.434 30.300 -0.002 0.000 1.077 44 R HN 0.447 nan 8.270 nan 0.000 0.454 45 V N -0.649 119.247 119.914 -0.030 0.000 2.680 45 V HA 0.994 5.114 4.120 -0.000 0.000 0.309 45 V C -0.030 176.036 176.094 -0.046 0.000 1.052 45 V CA -0.596 61.679 62.300 -0.042 0.000 0.908 45 V CB 1.929 33.711 31.823 -0.069 0.000 1.001 45 V HN 0.861 nan 8.190 nan 0.000 0.431 46 G N 2.699 111.488 108.800 -0.019 0.000 2.645 46 G HA2 0.848 4.808 3.960 -0.000 0.000 0.292 46 G HA3 0.848 4.808 3.960 -0.000 0.000 0.292 46 G C -1.458 173.529 174.900 0.144 0.000 1.415 46 G CA -0.544 44.577 45.100 0.035 0.000 0.785 46 G HN 1.774 nan 8.290 nan 0.000 0.483 47 F N -1.479 118.460 119.950 -0.018 0.000 2.641 47 F HA 0.826 5.353 4.527 -0.000 0.000 0.308 47 F C -0.219 175.573 175.800 -0.015 0.000 1.105 47 F CA -1.037 56.940 58.000 -0.038 0.000 0.964 47 F CB 2.231 41.206 39.000 -0.042 0.000 1.294 47 F HN 1.022 nan 8.300 nan 0.000 0.442 48 G N 1.843 110.596 108.800 -0.078 0.000 2.742 48 G HA2 0.518 4.478 3.960 -0.000 0.000 0.296 48 G HA3 0.518 4.478 3.960 -0.000 0.000 0.296 48 G C -2.713 172.067 174.900 -0.200 0.000 1.436 48 G CA -0.802 44.223 45.100 -0.125 0.000 0.928 48 G HN 0.734 nan 8.290 nan 0.000 0.520 49 Y N -0.121 120.095 120.300 -0.140 0.000 2.453 49 Y HA 0.780 5.330 4.550 -0.000 0.000 0.326 49 Y C 0.965 176.835 175.900 -0.050 0.000 1.186 49 Y CA 0.529 58.574 58.100 -0.091 0.000 1.200 49 Y CB 2.629 41.020 38.460 -0.115 0.000 1.247 49 Y HN 0.923 nan 8.280 nan 0.000 0.482 50 G N 1.181 110.075 108.800 0.156 0.000 2.495 50 G HA2 0.535 4.495 3.960 -0.000 0.000 0.294 50 G HA3 0.535 4.495 3.960 -0.000 0.000 0.294 50 G C -2.217 172.743 174.900 0.099 0.000 1.397 50 G CA -1.029 44.128 45.100 0.096 0.000 0.790 50 G HN 0.543 nan 8.290 nan 0.000 0.486 51 K N -1.088 119.361 120.400 0.082 0.000 2.556 51 K HA 0.795 5.115 4.320 -0.000 0.000 0.274 51 K C -0.958 175.697 176.600 0.091 0.000 0.966 51 K CA -0.166 56.177 56.287 0.093 0.000 0.865 51 K CB 2.128 34.669 32.500 0.068 0.000 1.444 51 K HN 1.592 nan 8.250 nan 0.000 0.433 52 A N 1.424 124.321 122.820 0.128 0.000 2.529 52 A HA 0.460 4.780 4.320 -0.000 0.000 0.296 52 A C -0.355 177.335 177.584 0.178 0.000 1.205 52 A CA -0.634 51.474 52.037 0.118 0.000 0.671 52 A CB 1.403 20.460 19.000 0.094 0.000 1.301 52 A HN 0.772 nan 8.150 nan 0.000 0.450 53 R N -0.015 120.577 120.500 0.153 0.000 2.285 53 R HA 0.074 4.414 4.340 -0.000 0.000 0.213 53 R C -0.090 176.429 176.300 0.366 0.000 1.068 53 R CA 1.902 58.128 56.100 0.209 0.000 1.004 53 R CB -0.160 30.213 30.300 0.122 0.000 0.873 53 R HN 0.719 nan 8.270 nan 0.000 0.467 54 E N -2.708 117.641 120.200 0.250 0.000 2.413 54 E HA 0.130 4.480 4.350 -0.000 0.000 0.277 54 E C 0.179 176.649 176.600 -0.216 0.000 0.958 54 E CA -0.612 55.763 56.400 -0.041 0.000 0.779 54 E CB 1.973 31.646 29.700 -0.044 0.000 1.278 54 E HN -0.243 nan 8.360 nan 0.000 0.456 55 V N 2.031 121.594 119.914 -0.585 0.000 2.214 55 V HA -0.153 3.967 4.120 -0.000 0.000 0.244 55 V C -0.964 175.044 176.094 -0.143 0.000 1.045 55 V CA 2.126 64.184 62.300 -0.404 0.000 0.993 55 V CB -1.247 30.291 31.823 -0.474 0.000 0.633 55 V HN 0.722 nan 8.190 nan 0.000 0.449 56 P HA -0.110 nan 4.420 nan 0.000 0.219 56 P C 1.579 178.860 177.300 -0.032 0.000 1.150 56 P CA 2.034 65.096 63.100 -0.062 0.000 0.814 56 P CB -0.087 31.576 31.700 -0.061 0.000 0.787 57 A N 0.884 123.687 122.820 -0.027 0.000 1.948 57 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 57 A C 2.513 180.110 177.584 0.022 0.000 1.177 57 A CA 2.420 54.458 52.037 0.002 0.000 0.636 57 A CB -1.525 17.482 19.000 0.012 0.000 0.815 57 A HN 0.271 nan 8.150 nan 0.000 0.449 58 A N -0.029 122.814 122.820 0.038 0.000 1.855 58 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 58 A C 2.023 179.629 177.584 0.037 0.000 1.191 58 A CA 1.498 53.572 52.037 0.061 0.000 0.613 58 A CB -0.525 18.542 19.000 0.112 0.000 0.829 58 A HN 0.395 nan 8.150 nan 0.000 0.442 59 I N 0.167 120.748 120.570 0.019 0.000 2.194 59 I HA -0.319 3.851 4.170 -0.000 0.000 0.246 59 I C 2.635 178.752 176.117 -0.001 0.000 1.093 59 I CA 1.767 63.068 61.300 0.002 0.000 1.355 59 I CB -1.565 36.429 38.000 -0.010 0.000 1.046 59 I HN 0.505 nan 8.210 nan 0.000 0.413 60 Q N 0.409 120.210 119.800 0.001 0.000 1.948 60 Q HA -0.269 4.071 4.340 -0.000 0.000 0.205 60 Q C 2.358 178.363 176.000 0.009 0.000 0.992 60 Q CA 2.031 57.836 55.803 0.003 0.000 0.849 60 Q CB -0.260 28.479 28.738 0.002 0.000 0.918 60 Q HN 0.379 nan 8.270 nan 0.000 0.421 61 K N 0.026 120.435 120.400 0.016 0.000 2.074 61 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 61 K C 1.963 178.575 176.600 0.021 0.000 1.048 61 K CA 1.299 57.599 56.287 0.021 0.000 0.926 61 K CB -0.152 32.365 32.500 0.029 0.000 0.713 61 K HN 0.224 nan 8.250 nan 0.000 0.444 62 A N 0.980 123.811 122.820 0.018 0.000 1.873 62 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 62 A C 2.127 179.706 177.584 -0.009 0.000 1.186 62 A CA 1.605 53.644 52.037 0.004 0.000 0.616 62 A CB -0.406 18.588 19.000 -0.011 0.000 0.823 62 A HN 0.315 nan 8.150 nan 0.000 0.442 63 M N -1.361 118.235 119.600 -0.006 0.000 2.175 63 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 63 M C 2.130 178.434 176.300 0.008 0.000 1.063 63 M CA 1.805 57.103 55.300 -0.002 0.000 1.119 63 M CB -0.353 32.244 32.600 -0.004 0.000 1.377 63 M HN 0.483 nan 8.290 nan 0.000 0.415 64 E N 0.945 121.151 120.200 0.010 0.000 2.130 64 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 64 E C 1.844 178.455 176.600 0.019 0.000 0.998 64 E CA 1.552 57.960 56.400 0.014 0.000 0.806 64 E CB -0.025 29.683 29.700 0.013 0.000 0.738 64 E HN 0.314 nan 8.360 nan 0.000 0.459 65 K N -1.000 119.412 120.400 0.020 0.000 2.167 65 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 65 K C 1.926 178.549 176.600 0.039 0.000 1.052 65 K CA 0.830 57.133 56.287 0.027 0.000 0.956 65 K CB -0.091 32.423 32.500 0.023 0.000 0.735 65 K HN 0.164 nan 8.250 nan 0.000 0.451 66 A N 1.151 123.990 122.820 0.033 0.000 1.969 66 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 66 A C 1.772 179.391 177.584 0.059 0.000 1.169 66 A CA 1.010 53.080 52.037 0.056 0.000 0.635 66 A CB -0.356 18.663 19.000 0.031 0.000 0.810 66 A HN 0.267 nan 8.150 nan 0.000 0.445 67 R N -0.158 120.366 120.500 0.039 0.000 2.377 67 R HA -0.012 4.328 4.340 -0.000 0.000 0.207 67 R C -0.013 176.309 176.300 0.037 0.000 1.075 67 R CA 0.221 56.341 56.100 0.032 0.000 1.035 67 R CB -0.216 30.098 30.300 0.023 0.000 0.857 67 R HN 0.407 nan 8.270 nan 0.000 0.475 68 R N 1.379 121.910 120.500 0.050 0.000 2.272 68 R HA 0.053 4.393 4.340 -0.000 0.000 0.334 68 R C 0.138 176.469 176.300 0.051 0.000 1.117 68 R CA -0.059 56.072 56.100 0.052 0.000 0.966 68 R CB 0.251 30.590 30.300 0.064 0.000 1.049 68 R HN 0.228 nan 8.270 nan 0.000 0.477 69 N N 1.690 120.412 118.700 0.036 0.000 1.978 69 N HA -0.318 4.422 4.740 -0.000 0.000 0.217 69 N C -0.785 174.738 175.510 0.022 0.000 0.677 69 N CA 2.225 55.291 53.050 0.028 0.000 4.021 69 N CB -0.998 37.507 38.487 0.031 0.000 0.740 69 N HN 0.601 nan 8.380 nan 0.000 0.276 70 M N -1.200 118.415 119.600 0.024 0.000 4.042 70 M HA -0.143 4.337 4.480 -0.000 0.000 0.157 70 M C -0.683 175.614 176.300 -0.006 0.000 1.531 70 M CA 0.471 55.776 55.300 0.008 0.000 1.096 70 M CB -0.968 31.637 32.600 0.008 0.000 1.346 70 M HN 0.402 nan 8.290 nan 0.000 0.196 71 I N 3.964 124.521 120.570 -0.022 0.000 2.978 71 I HA -0.047 4.123 4.170 -0.000 0.000 0.293 71 I C 0.503 176.604 176.117 -0.026 0.000 1.218 71 I CA 0.657 61.940 61.300 -0.029 0.000 1.393 71 I CB -0.059 37.908 38.000 -0.055 0.000 1.394 71 I HN 0.606 nan 8.210 nan 0.000 0.541 72 N N 5.888 124.580 118.700 -0.012 0.000 2.380 72 N HA 0.040 4.780 4.740 -0.000 0.000 0.292 72 N C -0.656 174.848 175.510 -0.010 0.000 1.302 72 N CA -0.059 52.987 53.050 -0.007 0.000 1.007 72 N CB 0.076 38.563 38.487 0.001 0.000 1.408 72 N HN 0.470 nan 8.380 nan 0.000 0.487 73 V N 2.026 121.927 119.914 -0.020 0.000 2.599 73 V HA 0.014 4.134 4.120 -0.000 0.000 0.300 73 V C 0.966 177.056 176.094 -0.005 0.000 1.034 73 V CA -0.452 61.832 62.300 -0.026 0.000 1.115 73 V CB 0.628 32.426 31.823 -0.042 0.000 0.934 73 V HN 0.647 nan 8.190 nan 0.000 0.485 74 A N 7.350 130.176 122.820 0.009 0.000 3.051 74 A HA 0.401 4.721 4.320 -0.000 0.000 0.275 74 A C -0.031 177.571 177.584 0.031 0.000 1.900 74 A CA 0.010 52.071 52.037 0.040 0.000 1.496 74 A CB -0.987 18.077 19.000 0.106 0.000 1.013 74 A HN 0.737 nan 8.150 nan 0.000 0.611 75 L N 1.541 122.776 121.223 0.019 0.000 2.309 75 L HA 0.485 4.825 4.340 -0.000 0.000 0.282 75 L C 0.419 177.301 176.870 0.019 0.000 1.036 75 L CA -0.581 54.269 54.840 0.017 0.000 0.806 75 L CB 1.321 43.387 42.059 0.013 0.000 1.220 75 L HN 0.543 nan 8.230 nan 0.000 0.429 76 N N 1.871 120.583 118.700 0.019 0.000 2.884 76 N HA 0.073 4.813 4.740 -0.000 0.000 0.211 76 N C -0.680 174.838 175.510 0.013 0.000 1.442 76 N CA -0.013 53.047 53.050 0.016 0.000 0.757 76 N CB 0.471 38.971 38.487 0.020 0.000 1.461 76 N HN 0.694 nan 8.380 nan 0.000 0.557 77 N N 0.208 118.913 118.700 0.008 0.000 2.672 77 N HA 0.089 4.829 4.740 -0.000 0.000 0.229 77 N C 1.250 176.764 175.510 0.006 0.000 1.043 77 N CA 0.868 53.919 53.050 0.003 0.000 0.932 77 N CB 0.243 38.726 38.487 -0.007 0.000 1.500 77 N HN 0.329 nan 8.380 nan 0.000 0.445 78 G N -0.316 108.489 108.800 0.008 0.000 2.777 78 G HA2 0.103 4.063 3.960 -0.000 0.000 0.211 78 G HA3 0.103 4.063 3.960 -0.000 0.000 0.211 78 G C 0.542 175.475 174.900 0.055 0.000 1.149 78 G CA 0.721 45.838 45.100 0.029 0.000 0.785 78 G HN 0.406 nan 8.290 nan 0.000 0.536 79 T N -1.013 113.561 114.554 0.034 0.000 2.711 79 T HA 0.511 4.861 4.350 -0.000 0.000 0.302 79 T C -1.593 173.118 174.700 0.017 0.000 1.373 79 T CA -0.713 61.402 62.100 0.025 0.000 1.000 79 T CB 0.946 69.830 68.868 0.027 0.000 1.483 79 T HN 0.334 nan 8.240 nan 0.000 0.499 80 L N 1.608 122.835 121.223 0.008 0.000 2.330 80 L HA 0.746 5.086 4.340 -0.000 0.000 0.271 80 L C 0.963 177.847 176.870 0.024 0.000 1.013 80 L CA -0.896 53.947 54.840 0.005 0.000 0.816 80 L CB 1.688 43.724 42.059 -0.039 0.000 1.287 80 L HN 0.695 nan 8.230 nan 0.000 0.435 81 Q N 1.460 121.304 119.800 0.073 0.000 2.352 81 Q HA 0.102 4.442 4.340 -0.000 0.000 0.212 81 Q C -0.321 175.783 176.000 0.172 0.000 0.888 81 Q CA 0.408 56.275 55.803 0.106 0.000 0.934 81 Q CB 0.057 28.854 28.738 0.098 0.000 1.093 81 Q HN 0.913 nan 8.270 nan 0.000 0.523 82 H N -1.170 117.909 119.070 0.016 0.000 2.600 82 H HA 0.565 5.121 4.556 -0.000 0.000 0.357 82 H C -2.837 172.525 175.328 0.056 0.000 1.106 82 H CA -2.434 53.630 56.048 0.027 0.000 1.193 82 H CB 1.134 30.913 29.762 0.028 0.000 1.594 82 H HN -0.242 nan 8.280 nan 0.000 0.526 83 P HA -0.062 nan 4.420 nan 0.000 0.248 83 P C 0.180 177.682 177.300 0.336 0.000 1.550 83 P CA 0.038 63.254 63.100 0.194 0.000 1.252 83 P CB -0.430 31.335 31.700 0.108 0.000 1.869 84 V N 4.342 124.293 119.914 0.062 0.000 2.485 84 V HA -0.008 4.112 4.120 -0.000 0.000 0.287 84 V C 0.925 176.990 176.094 -0.049 0.000 1.022 84 V CA -0.539 61.789 62.300 0.047 0.000 1.067 84 V CB -0.316 31.376 31.823 -0.218 0.000 0.967 84 V HN 0.432 nan 8.190 nan 0.000 0.479 85 K N 5.774 126.143 120.400 -0.051 0.000 2.430 85 K HA 0.086 4.406 4.320 -0.000 0.000 0.280 85 K C 0.447 176.795 176.600 -0.420 0.000 1.063 85 K CA 0.469 56.414 56.287 -0.570 0.000 1.071 85 K CB 0.394 32.752 32.500 -0.238 0.000 0.899 85 K HN 0.772 nan 8.250 nan 0.000 0.473 86 G N 3.939 112.417 108.800 -0.536 0.000 3.316 86 G HA2 0.218 4.178 3.960 -0.000 0.000 0.255 86 G HA3 0.218 4.178 3.960 -0.000 0.000 0.255 86 G C 0.226 174.964 174.900 -0.271 0.000 0.880 86 G CA -0.715 44.176 45.100 -0.348 0.000 1.956 86 G HN 0.624 nan 8.290 nan 0.000 0.634 87 V N -0.253 119.562 119.914 -0.165 0.000 2.458 87 V HA 0.382 4.502 4.120 -0.000 0.000 0.287 87 V C 0.056 176.256 176.094 0.178 0.000 1.009 87 V CA -0.492 61.790 62.300 -0.030 0.000 1.091 87 V CB -0.276 31.543 31.823 -0.006 0.000 0.960 87 V HN 0.474 nan 8.190 nan 0.000 0.476 88 H N 2.277 121.319 119.070 -0.046 0.000 2.942 88 H HA 0.422 4.978 4.556 -0.000 0.000 0.316 88 H C 1.034 176.365 175.328 0.005 0.000 1.323 88 H CA -0.096 55.945 56.048 -0.011 0.000 1.144 88 H CB 1.868 31.630 29.762 -0.001 0.000 1.866 88 H HN 0.496 nan 8.280 nan 0.000 0.545 89 T N -0.650 113.930 114.554 0.043 0.000 3.077 89 T HA 0.081 4.431 4.350 -0.000 0.000 0.269 89 T C 0.883 175.617 174.700 0.056 0.000 1.146 89 T CA 1.606 63.715 62.100 0.016 0.000 1.091 89 T CB -0.467 68.384 68.868 -0.028 0.000 0.892 89 T HN 0.737 nan 8.240 nan 0.000 0.533 90 G N -0.275 108.581 108.800 0.093 0.000 4.882 90 G HA2 0.098 4.058 3.960 -0.000 0.000 0.210 90 G HA3 0.098 4.058 3.960 -0.000 0.000 0.210 90 G C 0.953 175.940 174.900 0.146 0.000 0.811 90 G CA 0.582 45.745 45.100 0.106 0.000 0.832 90 G HN 0.412 nan 8.290 nan 0.000 0.467 91 S N 0.232 116.012 115.700 0.134 0.000 2.447 91 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 91 S C 2.106 176.814 174.600 0.181 0.000 1.006 91 S CA 1.192 59.478 58.200 0.143 0.000 0.957 91 S CB 0.071 63.324 63.200 0.087 0.000 0.773 91 S HN 0.374 nan 8.310 nan 0.000 0.507 92 R N 1.263 121.794 120.500 0.051 0.000 2.097 92 R HA 0.074 4.414 4.340 -0.000 0.000 0.236 92 R C 0.625 176.842 176.300 -0.138 0.000 1.135 92 R CA 1.716 57.797 56.100 -0.032 0.000 0.934 92 R CB -0.687 29.565 30.300 -0.079 0.000 0.846 92 R HN 0.375 nan 8.270 nan 0.000 0.431 93 V N -0.658 119.067 119.914 -0.314 0.000 3.040 93 V HA 0.519 4.639 4.120 -0.000 0.000 0.312 93 V C -1.523 174.157 176.094 -0.689 0.000 1.115 93 V CA -0.985 61.096 62.300 -0.366 0.000 0.998 93 V CB 1.828 33.531 31.823 -0.199 0.000 1.042 93 V HN 0.180 nan 8.190 nan 0.000 0.433 94 F N 4.047 123.864 119.950 -0.221 0.000 2.588 94 F HA 0.702 5.229 4.527 -0.000 0.000 0.314 94 F C 0.074 175.794 175.800 -0.133 0.000 1.069 94 F CA -0.878 57.027 58.000 -0.159 0.000 0.931 94 F CB 2.073 40.984 39.000 -0.149 0.000 1.260 94 F HN 0.211 nan 8.300 nan 0.000 0.465 95 M N 1.263 120.906 119.600 0.070 0.000 2.471 95 M HA 0.375 4.855 4.480 -0.000 0.000 0.309 95 M C -0.675 175.661 176.300 0.060 0.000 1.186 95 M CA -0.703 54.621 55.300 0.040 0.000 1.008 95 M CB 1.406 34.001 32.600 -0.009 0.000 1.551 95 M HN 0.661 nan 8.290 nan 0.000 0.477 96 Q N 1.813 121.632 119.800 0.032 0.000 2.339 96 Q HA 0.466 4.806 4.340 -0.000 0.000 0.268 96 Q C -2.567 173.441 176.000 0.013 0.000 1.027 96 Q CA -1.643 54.172 55.803 0.021 0.000 0.759 96 Q CB 1.818 30.568 28.738 0.021 0.000 1.244 96 Q HN 0.240 nan 8.270 nan 0.000 0.464 97 P HA 0.011 nan 4.420 nan 0.000 0.266 97 P C -1.276 176.031 177.300 0.012 0.000 1.193 97 P CA 0.240 63.346 63.100 0.009 0.000 0.770 97 P CB 0.757 32.464 31.700 0.011 0.000 0.836 98 A N 2.137 124.966 122.820 0.014 0.000 2.311 98 A HA 0.454 4.774 4.320 -0.000 0.000 0.334 98 A C 0.393 177.987 177.584 0.017 0.000 1.139 98 A CA -0.461 51.585 52.037 0.015 0.000 0.830 98 A CB 0.623 19.633 19.000 0.016 0.000 1.234 98 A HN 0.381 nan 8.150 nan 0.000 0.483 99 S N 0.707 116.416 115.700 0.014 0.000 3.355 99 S HA 0.062 4.532 4.470 -0.000 0.000 0.293 99 S C 0.604 175.213 174.600 0.015 0.000 1.197 99 S CA 0.080 58.288 58.200 0.013 0.000 1.117 99 S CB -1.251 61.955 63.200 0.010 0.000 1.587 99 S HN 0.728 nan 8.310 nan 0.000 0.536 100 E N 2.739 122.950 120.200 0.018 0.000 0.901 100 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 100 E C 0.844 177.454 176.600 0.017 0.000 0.657 100 E CA 0.838 57.250 56.400 0.020 0.000 0.510 100 E CB -1.062 28.646 29.700 0.013 0.000 1.022 100 E HN 0.848 nan 8.360 nan 0.000 0.245 101 G N 1.258 110.074 108.800 0.026 0.000 4.589 101 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.218 101 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.218 101 G C 0.503 175.421 174.900 0.029 0.000 0.678 101 G CA 0.290 45.403 45.100 0.022 0.000 0.859 101 G HN 0.382 nan 8.290 nan 0.000 0.650 102 T N -0.780 113.796 114.554 0.037 0.000 3.092 102 T HA 0.539 4.889 4.350 -0.000 0.000 0.273 102 T C 0.752 175.472 174.700 0.034 0.000 0.898 102 T CA 1.763 63.882 62.100 0.031 0.000 0.868 102 T CB 0.260 69.141 68.868 0.021 0.000 1.228 102 T HN 1.913 nan 8.240 nan 0.000 0.555 103 G N 1.128 109.955 108.800 0.045 0.000 2.381 103 G HA2 0.038 3.998 3.960 -0.000 0.000 0.672 103 G HA3 0.038 3.998 3.960 -0.000 0.000 0.672 103 G C -0.947 173.955 174.900 0.004 0.000 1.324 103 G CA -0.476 44.640 45.100 0.027 0.000 0.975 103 G HN 0.379 nan 8.290 nan 0.000 0.593 104 I N 1.635 122.186 120.570 -0.032 0.000 2.204 104 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 104 I C 0.983 177.084 176.117 -0.026 0.000 1.153 104 I CA -0.774 60.502 61.300 -0.041 0.000 1.546 104 I CB -0.616 37.334 38.000 -0.084 0.000 1.490 104 I HN 0.385 nan 8.210 nan 0.000 0.697 105 I N 5.157 125.721 120.570 -0.010 0.000 3.699 105 I HA 0.140 4.310 4.170 -0.000 0.000 0.306 105 I C 1.173 177.290 176.117 -0.000 0.000 1.320 105 I CA -0.203 61.095 61.300 -0.003 0.000 1.220 105 I CB -0.873 37.130 38.000 0.004 0.000 1.075 105 I HN 0.454 nan 8.210 nan 0.000 0.437 106 A N 1.140 123.956 122.820 -0.007 0.000 2.351 106 A HA 0.530 4.850 4.320 -0.000 0.000 0.257 106 A C 1.174 178.758 177.584 -0.000 0.000 1.087 106 A CA -0.046 51.989 52.037 -0.003 0.000 0.798 106 A CB 0.092 19.083 19.000 -0.014 0.000 1.033 106 A HN 0.521 nan 8.150 nan 0.000 0.488 107 G N 0.920 109.725 108.800 0.009 0.000 2.721 107 G HA2 0.154 4.114 3.960 -0.000 0.000 0.291 107 G HA3 0.154 4.114 3.960 -0.000 0.000 0.291 107 G C 1.082 175.983 174.900 0.002 0.000 0.451 107 G CA 0.388 45.494 45.100 0.011 0.000 1.150 107 G HN 1.484 nan 8.290 nan 0.000 0.217 108 G N 2.610 111.410 108.800 0.000 0.000 2.479 108 G HA2 0.015 3.975 3.960 -0.000 0.000 0.220 108 G HA3 0.015 3.975 3.960 -0.000 0.000 0.220 108 G C 1.928 176.828 174.900 -0.001 0.000 1.115 108 G CA 1.197 46.295 45.100 -0.004 0.000 0.757 108 G HN 1.152 nan 8.290 nan 0.000 0.560 109 A N 0.766 123.589 122.820 0.005 0.000 2.032 109 A HA -0.006 4.314 4.320 -0.000 0.000 0.221 109 A C 2.140 179.727 177.584 0.005 0.000 1.165 109 A CA 2.316 54.358 52.037 0.008 0.000 0.645 109 A CB -0.210 18.800 19.000 0.017 0.000 0.807 109 A HN 0.653 nan 8.150 nan 0.000 0.453 110 M N -3.307 116.292 119.600 -0.002 0.000 2.215 110 M HA 0.297 4.777 4.480 -0.000 0.000 0.391 110 M C 1.082 177.369 176.300 -0.022 0.000 0.914 110 M CA 0.427 55.720 55.300 -0.011 0.000 1.035 110 M CB -0.390 32.202 32.600 -0.013 0.000 1.944 110 M HN 0.281 nan 8.290 nan 0.000 0.656 111 R N 1.623 122.110 120.500 -0.022 0.000 2.133 111 R HA -0.127 4.213 4.340 -0.000 0.000 0.247 111 R C 1.938 178.215 176.300 -0.037 0.000 1.151 111 R CA 2.298 58.379 56.100 -0.031 0.000 0.971 111 R CB -0.275 30.008 30.300 -0.028 0.000 0.866 111 R HN 0.546 nan 8.270 nan 0.000 0.447 112 A N 0.580 123.381 122.820 -0.031 0.000 1.915 112 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 112 A C 2.207 179.770 177.584 -0.035 0.000 1.198 112 A CA 2.189 54.208 52.037 -0.031 0.000 0.647 112 A CB -0.984 18.001 19.000 -0.024 0.000 0.825 112 A HN 0.415 nan 8.150 nan 0.000 0.456 113 V N -3.089 116.803 119.914 -0.038 0.000 3.141 113 V HA 0.068 4.188 4.120 -0.000 0.000 0.265 113 V C 1.729 177.790 176.094 -0.056 0.000 1.126 113 V CA 1.926 64.198 62.300 -0.047 0.000 1.141 113 V CB -0.432 31.355 31.823 -0.061 0.000 0.743 113 V HN 0.419 nan 8.190 nan 0.000 0.492 114 L N -0.696 120.495 121.223 -0.053 0.000 2.609 114 L HA 0.323 4.663 4.340 -0.000 0.000 0.230 114 L C 2.470 179.307 176.870 -0.055 0.000 1.064 114 L CA 0.820 55.628 54.840 -0.053 0.000 0.873 114 L CB -0.143 41.883 42.059 -0.054 0.000 1.139 114 L HN 0.263 nan 8.230 nan 0.000 0.490 115 E N 0.809 120.972 120.200 -0.061 0.000 2.285 115 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 115 E C 2.030 178.600 176.600 -0.050 0.000 0.997 115 E CA 1.070 57.425 56.400 -0.074 0.000 0.845 115 E CB 0.348 30.004 29.700 -0.074 0.000 0.782 115 E HN 0.376 nan 8.360 nan 0.000 0.491 116 V N -1.609 118.284 119.914 -0.035 0.000 2.867 116 V HA -0.039 4.081 4.120 -0.000 0.000 0.260 116 V C 1.775 177.861 176.094 -0.013 0.000 1.099 116 V CA 1.558 63.846 62.300 -0.021 0.000 1.122 116 V CB -0.348 31.465 31.823 -0.017 0.000 0.708 116 V HN 0.283 nan 8.190 nan 0.000 0.490 117 A N -0.419 122.392 122.820 -0.015 0.000 2.431 117 A HA 0.578 4.898 4.320 -0.000 0.000 0.239 117 A C 1.815 179.409 177.584 0.018 0.000 1.230 117 A CA 0.613 52.649 52.037 -0.001 0.000 0.928 117 A CB -0.156 18.838 19.000 -0.008 0.000 1.006 117 A HN 1.686 nan 8.150 nan 0.000 0.520 118 G N -0.178 108.621 108.800 -0.001 0.000 2.246 118 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.273 118 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.273 118 G C 0.102 175.045 174.900 0.072 0.000 1.055 118 G CA 0.191 45.298 45.100 0.011 0.000 0.851 118 G HN 0.835 nan 8.290 nan 0.000 0.500 119 V N 0.577 120.493 119.914 0.002 0.000 2.403 119 V HA 0.180 4.300 4.120 -0.000 0.000 0.265 119 V C 1.492 177.588 176.094 0.003 0.000 1.034 119 V CA 0.475 62.792 62.300 0.030 0.000 1.036 119 V CB 0.402 32.222 31.823 -0.005 0.000 1.032 119 V HN 0.497 nan 8.190 nan 0.000 0.478 120 H N 2.227 121.291 119.070 -0.009 0.000 2.551 120 H HA 0.229 4.785 4.556 0.000 0.000 0.266 120 H C 0.777 176.101 175.328 -0.005 0.000 0.964 120 H CA 0.502 56.546 56.048 -0.007 0.000 1.180 120 H CB 0.335 30.094 29.762 -0.005 0.000 1.408 120 H HN 0.524 nan 8.280 nan 0.000 0.563 121 N N 0.640 119.389 118.700 0.082 0.000 2.733 121 N HA 0.170 4.910 4.740 -0.000 0.000 0.271 121 N C -1.564 173.960 175.510 0.022 0.000 1.720 121 N CA 0.058 53.136 53.050 0.047 0.000 0.803 121 N CB 2.175 40.693 38.487 0.051 0.000 1.208 121 N HN -0.045 nan 8.380 nan 0.000 0.498 122 V N 1.855 121.774 119.914 0.008 0.000 2.733 122 V HA 0.672 4.792 4.120 -0.000 0.000 0.306 122 V C -1.501 174.591 176.094 -0.003 0.000 1.084 122 V CA -0.673 61.627 62.300 -0.001 0.000 0.905 122 V CB 1.984 33.800 31.823 -0.012 0.000 1.010 122 V HN 0.271 nan 8.190 nan 0.000 0.424 123 L N 4.750 125.976 121.223 0.004 0.000 2.341 123 L HA 1.183 5.523 4.340 -0.000 0.000 0.254 123 L C -0.438 176.442 176.870 0.018 0.000 1.040 123 L CA -0.698 54.148 54.840 0.009 0.000 0.837 123 L CB 1.667 43.734 42.059 0.013 0.000 1.425 123 L HN 2.069 nan 8.230 nan 0.000 0.414 124 A N 0.358 123.194 122.820 0.028 0.000 1.664 124 A HA 0.358 4.678 4.320 -0.000 0.000 0.471 124 A C -0.630 176.982 177.584 0.046 0.000 0.190 124 A CA -0.322 51.743 52.037 0.046 0.000 0.302 124 A CB -1.135 17.892 19.000 0.044 0.000 2.636 124 A HN 1.180 nan 8.150 nan 0.000 0.436 125 K N 1.986 122.423 120.400 0.061 0.000 2.179 125 K HA 0.839 5.159 4.320 -0.000 0.000 0.238 125 K C 0.662 177.311 176.600 0.082 0.000 1.033 125 K CA -0.175 56.145 56.287 0.055 0.000 0.926 125 K CB 0.869 33.394 32.500 0.041 0.000 1.151 125 K HN 1.888 nan 8.250 nan 0.000 0.492 126 A N 1.724 124.584 122.820 0.067 0.000 2.901 126 A HA -0.025 4.295 4.320 -0.000 0.000 0.289 126 A C 0.656 178.311 177.584 0.118 0.000 1.779 126 A CA -0.133 51.952 52.037 0.080 0.000 1.352 126 A CB -1.717 17.312 19.000 0.049 0.000 1.008 126 A HN 0.811 nan 8.150 nan 0.000 0.596 127 Y N 2.343 122.654 120.300 0.018 0.000 1.940 127 Y HA -0.239 4.311 4.550 0.000 0.000 0.250 127 Y C 2.044 177.960 175.900 0.028 0.000 1.132 127 Y CA 2.814 60.931 58.100 0.027 0.000 1.079 127 Y CB -0.196 38.287 38.460 0.039 0.000 0.940 127 Y HN 0.462 nan 8.280 nan 0.000 0.490 128 G N -1.532 107.360 108.800 0.154 0.000 3.159 128 G HA2 0.230 4.190 3.960 -0.000 0.000 0.232 128 G HA3 0.230 4.190 3.960 -0.000 0.000 0.232 128 G C -0.536 174.387 174.900 0.037 0.000 1.116 128 G CA 0.505 45.612 45.100 0.012 0.000 0.767 128 G HN 0.320 nan 8.290 nan 0.000 0.547 129 S N -0.582 115.153 115.700 0.059 0.000 2.546 129 S HA 0.438 4.908 4.470 -0.000 0.000 0.272 129 S C -0.047 174.576 174.600 0.038 0.000 1.140 129 S CA -0.437 57.791 58.200 0.046 0.000 0.920 129 S CB 1.443 64.682 63.200 0.065 0.000 1.083 129 S HN -0.043 nan 8.310 nan 0.000 0.476 130 T N 4.091 118.660 114.554 0.025 0.000 3.820 130 T HA 0.247 4.597 4.350 -0.000 0.000 0.224 130 T C -0.128 174.590 174.700 0.030 0.000 0.869 130 T CA -0.136 61.977 62.100 0.023 0.000 0.932 130 T CB -1.149 67.727 68.868 0.013 0.000 1.259 130 T HN 0.469 nan 8.240 nan 0.000 0.676 131 N N 1.555 120.278 118.700 0.039 0.000 2.478 131 N HA 0.271 5.011 4.740 -0.000 0.000 0.291 131 N C -2.247 173.294 175.510 0.051 0.000 1.090 131 N CA -2.190 50.887 53.050 0.046 0.000 0.911 131 N CB 2.411 40.929 38.487 0.052 0.000 1.546 131 N HN -0.136 nan 8.380 nan 0.000 0.500 132 P HA -0.069 nan 4.420 nan 0.000 0.220 132 P C 1.484 178.820 177.300 0.061 0.000 1.148 132 P CA 0.579 63.704 63.100 0.043 0.000 0.803 132 P CB 0.581 32.299 31.700 0.030 0.000 0.782 133 I N 0.557 121.178 120.570 0.085 0.000 2.226 133 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 133 I C 2.331 178.532 176.117 0.140 0.000 1.100 133 I CA 1.151 62.531 61.300 0.133 0.000 1.374 133 I CB -1.873 36.219 38.000 0.153 0.000 1.057 133 I HN 0.084 nan 8.210 nan 0.000 0.413 134 N N 1.149 119.919 118.700 0.117 0.000 2.069 134 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 134 N C 2.024 177.582 175.510 0.080 0.000 1.031 134 N CA 1.557 54.687 53.050 0.134 0.000 0.852 134 N CB -0.080 38.473 38.487 0.110 0.000 1.018 134 N HN 0.244 nan 8.380 nan 0.000 0.423 135 V N 0.524 120.462 119.914 0.039 0.000 2.407 135 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 135 V C 2.343 178.405 176.094 -0.053 0.000 1.041 135 V CA 1.135 63.422 62.300 -0.021 0.000 1.040 135 V CB -0.260 31.565 31.823 0.003 0.000 0.671 135 V HN 0.108 nan 8.190 nan 0.000 0.455 136 V N 0.630 120.550 119.914 0.010 0.000 2.490 136 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 136 V C 2.665 178.822 176.094 0.105 0.000 1.061 136 V CA 2.432 64.755 62.300 0.039 0.000 1.064 136 V CB -0.855 31.015 31.823 0.078 0.000 0.670 136 V HN 0.521 nan 8.190 nan 0.000 0.461 137 R N 0.165 120.750 120.500 0.140 0.000 2.062 137 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 137 R C 2.531 178.651 176.300 -0.300 0.000 1.136 137 R CA 1.447 57.662 56.100 0.191 0.000 0.948 137 R CB -0.750 29.772 30.300 0.371 0.000 0.845 137 R HN 0.496 nan 8.270 nan 0.000 0.430 138 A N 1.101 123.429 122.820 -0.821 0.000 1.903 138 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 138 A C 2.300 179.629 177.584 -0.425 0.000 1.191 138 A CA 2.521 53.988 52.037 -0.950 0.000 0.638 138 A CB -1.273 17.389 19.000 -0.564 0.000 0.823 138 A HN 0.590 nan 8.150 nan 0.000 0.451 139 T N -1.300 113.075 114.554 -0.300 0.000 2.588 139 T HA -0.138 4.212 4.350 -0.000 0.000 0.261 139 T C 1.698 176.224 174.700 -0.290 0.000 1.069 139 T CA 1.524 63.472 62.100 -0.254 0.000 1.172 139 T CB -0.680 68.066 68.868 -0.204 0.000 0.863 139 T HN 0.144 nan 8.240 nan 0.000 0.408 140 I N 2.889 123.209 120.570 -0.416 0.000 2.151 140 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 140 I C 2.248 178.132 176.117 -0.387 0.000 1.080 140 I CA 1.432 62.372 61.300 -0.600 0.000 1.339 140 I CB -0.944 36.239 38.000 -1.360 0.000 1.039 140 I HN 0.212 nan 8.210 nan 0.000 0.409 141 D N -0.158 120.093 120.400 -0.249 0.000 2.311 141 D HA -0.095 4.545 4.640 -0.000 0.000 0.212 141 D C 2.163 178.425 176.300 -0.063 0.000 0.972 141 D CA 1.280 55.248 54.000 -0.054 0.000 0.887 141 D CB -0.222 40.636 40.800 0.097 0.000 0.915 141 D HN 0.439 nan 8.370 nan 0.000 0.497 142 G N -0.964 107.761 108.800 -0.124 0.000 2.784 142 G HA2 0.026 3.986 3.960 -0.000 0.000 0.208 142 G HA3 0.026 3.986 3.960 -0.000 0.000 0.208 142 G C 1.506 176.338 174.900 -0.114 0.000 1.120 142 G CA -0.246 44.786 45.100 -0.113 0.000 0.774 142 G HN 0.204 nan 8.290 nan 0.000 0.528 143 L N 1.274 122.409 121.223 -0.146 0.000 2.042 143 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 143 L C 2.898 179.720 176.870 -0.080 0.000 1.076 143 L CA 1.956 56.718 54.840 -0.130 0.000 0.749 143 L CB -0.408 41.554 42.059 -0.162 0.000 0.893 143 L HN 0.453 nan 8.230 nan 0.000 0.432 144 E N -0.213 119.942 120.200 -0.075 0.000 2.219 144 E HA -0.260 4.090 4.350 -0.000 0.000 0.198 144 E C 1.684 178.282 176.600 -0.003 0.000 0.998 144 E CA 1.523 57.904 56.400 -0.033 0.000 0.818 144 E CB -0.445 29.240 29.700 -0.024 0.000 0.741 144 E HN 0.391 nan 8.360 nan 0.000 0.477 145 N N -0.125 118.576 118.700 0.001 0.000 2.398 145 N HA 0.058 4.798 4.740 -0.000 0.000 0.188 145 N C 0.004 175.565 175.510 0.084 0.000 1.122 145 N CA 0.008 53.077 53.050 0.031 0.000 0.866 145 N CB 0.035 38.533 38.487 0.019 0.000 0.970 145 N HN 0.300 nan 8.380 nan 0.000 0.462 146 M N 0.773 120.431 119.600 0.096 0.000 2.243 146 M HA -0.065 4.415 4.480 -0.000 0.000 0.309 146 M C -0.296 176.112 176.300 0.180 0.000 1.050 146 M CA 1.005 56.443 55.300 0.230 0.000 1.139 146 M CB 0.155 32.823 32.600 0.113 0.000 1.457 146 M HN -0.004 nan 8.290 nan 0.000 0.440 147 N N 0.390 119.205 118.700 0.192 0.000 2.399 147 N HA 0.210 4.950 4.740 -0.000 0.000 0.280 147 N C -0.959 174.564 175.510 0.023 0.000 1.008 147 N CA -0.416 52.636 53.050 0.004 0.000 0.894 147 N CB 1.741 40.124 38.487 -0.172 0.000 1.273 147 N HN 0.569 nan 8.380 nan 0.000 0.486 148 S N 2.361 118.076 115.700 0.025 0.000 2.550 148 S HA 0.020 4.490 4.470 -0.000 0.000 0.285 148 S C -1.241 173.352 174.600 -0.012 0.000 1.326 148 S CA -0.834 57.376 58.200 0.018 0.000 1.037 148 S CB 0.511 63.718 63.200 0.011 0.000 0.838 148 S HN 0.376 nan 8.310 nan 0.000 0.519 149 P HA -0.148 nan 4.420 nan 0.000 0.216 149 P C 1.197 178.487 177.300 -0.017 0.000 1.157 149 P CA 1.371 64.464 63.100 -0.011 0.000 0.880 149 P CB 0.001 31.702 31.700 0.002 0.000 0.791 150 E N -1.097 119.097 120.200 -0.010 0.000 2.204 150 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 150 E C 2.006 178.596 176.600 -0.017 0.000 0.990 150 E CA 1.065 57.458 56.400 -0.011 0.000 0.821 150 E CB -0.582 29.115 29.700 -0.005 0.000 0.750 150 E HN 0.401 nan 8.360 nan 0.000 0.477 151 M N 0.511 120.098 119.600 -0.022 0.000 2.236 151 M HA -0.105 4.375 4.480 -0.000 0.000 0.266 151 M C 2.549 178.822 176.300 -0.046 0.000 1.070 151 M CA 1.030 56.312 55.300 -0.029 0.000 1.137 151 M CB -0.280 32.303 32.600 -0.029 0.000 1.378 151 M HN 0.041 nan 8.290 nan 0.000 0.426 152 V N -2.035 117.839 119.914 -0.066 0.000 2.548 152 V HA -0.009 4.111 4.120 -0.000 0.000 0.249 152 V C 2.176 178.240 176.094 -0.049 0.000 1.055 152 V CA 1.591 63.843 62.300 -0.079 0.000 1.065 152 V CB -1.639 30.116 31.823 -0.114 0.000 0.681 152 V HN 0.368 nan 8.190 nan 0.000 0.462 153 A N -0.119 122.679 122.820 -0.036 0.000 2.235 153 A HA 0.539 4.859 4.320 -0.000 0.000 0.208 153 A C 2.199 179.771 177.584 -0.019 0.000 1.172 153 A CA 1.287 53.310 52.037 -0.024 0.000 0.786 153 A CB -0.464 18.525 19.000 -0.019 0.000 0.804 153 A HN 0.832 nan 8.150 nan 0.000 0.479 154 A N 0.055 122.862 122.820 -0.020 0.000 1.920 154 A HA 0.119 4.439 4.320 -0.000 0.000 0.209 154 A C 1.918 179.492 177.584 -0.017 0.000 1.229 154 A CA 0.979 53.006 52.037 -0.016 0.000 0.671 154 A CB -0.260 18.732 19.000 -0.014 0.000 0.886 154 A HN 0.373 nan 8.150 nan 0.000 0.461 155 K N -0.209 120.178 120.400 -0.022 0.000 2.173 155 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 155 K C 1.158 177.745 176.600 -0.021 0.000 1.046 155 K CA 1.854 58.127 56.287 -0.023 0.000 0.929 155 K CB -0.152 32.328 32.500 -0.033 0.000 0.720 155 K HN 0.612 nan 8.250 nan 0.000 0.453 156 R N -1.019 119.468 120.500 -0.022 0.000 2.748 156 R HA 0.270 4.610 4.340 -0.000 0.000 0.395 156 R C 0.296 176.587 176.300 -0.015 0.000 1.128 156 R CA -0.090 55.999 56.100 -0.018 0.000 1.042 156 R CB 0.890 31.177 30.300 -0.021 0.000 1.392 156 R HN 0.097 nan 8.270 nan 0.000 0.582 157 G N -0.246 108.546 108.800 -0.013 0.000 3.019 157 G HA2 0.263 4.223 3.960 -0.000 0.000 0.125 157 G HA3 0.263 4.223 3.960 -0.000 0.000 0.125 157 G C -1.541 173.354 174.900 -0.009 0.000 1.193 157 G CA -0.158 44.936 45.100 -0.010 0.000 1.432 157 G HN 0.237 nan 8.290 nan 0.000 0.687 158 K N 0.000 120.395 120.400 -0.008 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 158 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543