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 1w9t_1_A DATA FIRST_RESID 7 DATA SEQUENCE DLKNPYERIQ AEAYDAMSGI QTEGTDDDGG GDNIGWINDG DWVKYERVHF DATA SEQUENCE ERDASSIEVR VASDTPGGRI EIRTGSPTGT LLGDVQVPNT GGWQQWQTVT DATA SEQUENCE GNVQIQPGTY DVYLVFKGSP EYDLMNVNWF VFRA 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.311 176.300 0.019 0.000 2.045 7 D CA 0.000 54.006 54.000 0.010 0.000 0.868 7 D CB 0.000 40.807 40.800 0.012 0.000 0.688 8 L N 0.898 122.126 121.223 0.010 0.000 2.375 8 L HA 0.492 4.329 4.340 -0.838 0.000 0.271 8 L C 0.531 177.414 176.870 0.021 0.000 1.107 8 L CA -0.602 54.252 54.840 0.024 0.000 0.806 8 L CB 1.218 43.282 42.059 0.009 0.000 1.146 8 L HN -0.210 nan 8.230 nan 0.000 0.447 9 K N 1.525 121.944 120.400 0.032 0.000 2.110 9 K HA 0.263 4.080 4.320 -0.838 0.000 0.263 9 K C -0.533 176.037 176.600 -0.050 0.000 0.975 9 K CA -0.823 55.465 56.287 0.001 0.000 0.895 9 K CB 1.094 33.611 32.500 0.029 0.000 1.060 9 K HN 0.327 nan 8.250 nan 0.000 0.448 10 N N 3.281 121.935 118.700 -0.078 0.000 2.462 10 N HA 0.139 4.377 4.740 -0.838 0.000 0.242 10 N C -1.932 173.455 175.510 -0.204 0.000 1.010 10 N CA -2.317 50.668 53.050 -0.109 0.000 0.939 10 N CB 1.010 39.471 38.487 -0.044 0.000 1.127 10 N HN 0.296 nan 8.380 nan 0.000 0.509 11 P HA -0.043 nan 4.420 nan 0.000 0.233 11 P C 0.142 177.241 177.300 -0.336 0.000 1.167 11 P CA 0.859 63.667 63.100 -0.486 0.000 0.770 11 P CB 0.085 30.945 31.700 -1.400 0.000 0.837 12 Y N -0.304 119.973 120.300 -0.038 0.000 2.468 12 Y HA 0.215 4.272 4.550 -0.821 0.000 0.268 12 Y C 1.108 176.998 175.900 -0.017 0.000 1.177 12 Y CA -0.065 58.050 58.100 0.026 0.000 1.265 12 Y CB 0.092 38.563 38.460 0.018 0.000 1.103 12 Y HN -0.076 nan 8.280 nan 0.000 0.522 13 E N 0.005 120.215 120.200 0.017 0.000 2.320 13 E HA 0.362 4.210 4.350 -0.838 0.000 0.264 13 E C -0.402 176.101 176.600 -0.162 0.000 0.923 13 E CA -1.073 55.285 56.400 -0.070 0.000 0.796 13 E CB 1.426 31.078 29.700 -0.080 0.000 1.262 13 E HN 0.121 nan 8.360 nan 0.000 0.428 14 R N 0.771 121.114 120.500 -0.262 0.000 2.585 14 R HA 0.208 4.045 4.340 -0.838 0.000 0.275 14 R C 0.059 176.156 176.300 -0.338 0.000 1.018 14 R CA 0.374 56.260 56.100 -0.357 0.000 1.072 14 R CB 0.188 30.122 30.300 -0.611 0.000 0.953 14 R HN 0.343 nan 8.270 nan 0.000 0.419 15 I N 3.401 123.673 120.570 -0.496 0.000 2.362 15 I HA 0.098 3.765 4.170 -0.838 0.000 0.289 15 I C 0.022 175.856 176.117 -0.471 0.000 0.994 15 I CA -0.831 60.111 61.300 -0.596 0.000 1.158 15 I CB 1.699 39.100 38.000 -0.999 0.000 1.315 15 I HN 0.298 nan 8.210 nan 0.000 0.451 16 Q N 4.308 124.015 119.800 -0.155 0.000 2.313 16 Q HA 0.209 4.046 4.340 -0.838 0.000 0.266 16 Q C 0.926 177.034 176.000 0.181 0.000 0.989 16 Q CA -0.091 55.744 55.803 0.054 0.000 0.890 16 Q CB 1.562 30.339 28.738 0.065 0.000 1.200 16 Q HN 0.850 nan 8.270 nan 0.000 0.396 17 A N 3.642 126.653 122.820 0.317 0.000 1.972 17 A HA -0.192 3.625 4.320 -0.838 0.000 0.219 17 A C 1.611 179.580 177.584 0.641 0.000 1.169 17 A CA 1.583 53.962 52.037 0.570 0.000 0.635 17 A CB -0.164 19.148 19.000 0.520 0.000 0.810 17 A HN 0.768 nan 8.150 nan 0.000 0.446 18 E N 0.472 120.916 120.200 0.407 0.000 2.418 18 E HA 0.053 3.900 4.350 -0.838 0.000 0.197 18 E C 1.036 177.703 176.600 0.113 0.000 1.026 18 E CA 0.912 57.506 56.400 0.323 0.000 0.862 18 E CB -0.442 29.370 29.700 0.187 0.000 0.799 18 E HN 0.446 nan 8.360 nan 0.000 0.518 19 A N 1.462 124.412 122.820 0.217 0.000 3.019 19 A HA 0.256 4.073 4.320 -0.838 0.000 0.262 19 A C -0.165 177.541 177.584 0.204 0.000 1.509 19 A CA -0.738 51.361 52.037 0.103 0.000 1.159 19 A CB -1.351 17.725 19.000 0.125 0.000 1.042 19 A HN 0.366 nan 8.150 nan 0.000 0.641 20 Y N -2.404 117.995 120.300 0.164 0.000 2.298 20 Y HA 0.522 4.560 4.550 -0.854 0.000 0.329 20 Y C 0.407 176.254 175.900 -0.087 0.000 1.293 20 Y CA -1.189 56.797 58.100 -0.191 0.000 1.388 20 Y CB 0.734 38.991 38.460 -0.338 0.000 1.309 20 Y HN 0.175 nan 8.280 nan 0.000 0.544 21 D N 0.678 121.128 120.400 0.083 0.000 2.355 21 D HA 0.325 4.462 4.640 -0.838 0.000 0.206 21 D C 0.055 176.470 176.300 0.191 0.000 1.010 21 D CA 0.795 54.854 54.000 0.098 0.000 0.875 21 D CB 0.706 41.540 40.800 0.056 0.000 0.966 21 D HN 0.657 nan 8.370 nan 0.000 0.512 22 A N 0.332 123.303 122.820 0.251 0.000 2.610 22 A HA 0.698 4.515 4.320 -0.838 0.000 0.291 22 A C -1.371 176.251 177.584 0.063 0.000 1.086 22 A CA -0.696 51.489 52.037 0.247 0.000 0.677 22 A CB 1.725 20.908 19.000 0.304 0.000 1.278 22 A HN 0.054 nan 8.150 nan 0.000 0.414 23 M N -0.857 118.589 119.600 -0.258 0.000 2.721 23 M HA 0.855 4.832 4.480 -0.838 0.000 0.271 23 M C -0.658 174.997 176.300 -1.075 0.000 1.259 23 M CA -0.556 54.298 55.300 -0.742 0.000 0.835 23 M CB 1.441 33.481 32.600 -0.933 0.000 1.689 23 M HN 1.241 nan 8.290 nan 0.000 0.470 24 S N -0.422 114.488 115.700 -1.317 0.000 2.672 24 S HA 0.706 4.673 4.470 -0.838 0.000 0.291 24 S C 0.417 174.692 174.600 -0.542 0.000 1.145 24 S CA 0.492 58.102 58.200 -0.984 0.000 1.013 24 S CB 0.710 63.102 63.200 -1.347 0.000 1.017 24 S HN 2.358 nan 8.310 nan 0.000 0.487 25 G N 3.220 111.825 108.800 -0.324 0.000 2.195 25 G HA2 -0.205 3.253 3.960 -0.838 0.000 0.246 25 G HA3 -0.205 3.253 3.960 -0.838 0.000 0.246 25 G C -0.069 174.760 174.900 -0.118 0.000 0.984 25 G CA 0.497 45.491 45.100 -0.176 0.000 0.633 25 G HN 1.449 nan 8.290 nan 0.000 0.525 26 I N -2.142 118.336 120.570 -0.153 0.000 3.133 26 I HA 0.964 4.631 4.170 -0.838 0.000 0.311 26 I C -0.449 175.635 176.117 -0.056 0.000 1.072 26 I CA -1.865 59.394 61.300 -0.067 0.000 1.015 26 I CB 1.814 39.766 38.000 -0.080 0.000 1.233 26 I HN 0.241 nan 8.210 nan 0.000 0.473 27 Q N 0.111 119.943 119.800 0.054 0.000 2.456 27 Q HA 0.703 4.541 4.340 -0.838 0.000 0.284 27 Q C -1.469 174.643 176.000 0.186 0.000 1.061 27 Q CA -0.690 55.098 55.803 -0.025 0.000 0.799 27 Q CB 2.209 30.679 28.738 -0.447 0.000 1.445 27 Q HN 0.967 nan 8.270 nan 0.000 0.411 28 T N -1.005 113.632 114.554 0.139 0.000 2.940 28 T HA 0.774 4.621 4.350 -0.838 0.000 0.288 28 T C -0.692 174.146 174.700 0.229 0.000 1.033 28 T CA -0.642 61.596 62.100 0.230 0.000 1.033 28 T CB 1.585 70.569 68.868 0.192 0.000 1.079 28 T HN 0.714 nan 8.240 nan 0.000 0.496 29 E N -0.063 120.298 120.200 0.269 0.000 2.430 29 E HA 0.570 4.418 4.350 -0.838 0.000 0.279 29 E C -0.359 176.349 176.600 0.181 0.000 1.003 29 E CA -1.616 54.929 56.400 0.242 0.000 0.801 29 E CB 0.791 30.715 29.700 0.373 0.000 1.313 29 E HN 0.868 nan 8.360 nan 0.000 0.459 30 G N 0.445 109.331 108.800 0.143 0.000 2.406 30 G HA2 0.338 3.795 3.960 -0.838 0.000 0.251 30 G HA3 0.338 3.795 3.960 -0.838 0.000 0.251 30 G C -0.344 174.638 174.900 0.138 0.000 1.271 30 G CA 0.054 45.222 45.100 0.113 0.000 0.859 30 G HN 0.330 nan 8.290 nan 0.000 0.540 31 T N 0.363 114.983 114.554 0.109 0.000 2.907 31 T HA 0.293 4.140 4.350 -0.838 0.000 0.284 31 T C 0.437 175.204 174.700 0.112 0.000 1.004 31 T CA -0.665 61.514 62.100 0.132 0.000 1.063 31 T CB 0.975 69.825 68.868 -0.031 0.000 0.992 31 T HN 0.386 nan 8.240 nan 0.000 0.483 32 D N 2.194 122.719 120.400 0.209 0.000 2.328 32 D HA 0.130 4.267 4.640 -0.838 0.000 0.221 32 D C 0.197 176.586 176.300 0.147 0.000 1.072 32 D CA -0.058 54.047 54.000 0.175 0.000 0.850 32 D CB 0.124 41.050 40.800 0.210 0.000 0.922 32 D HN 0.527 nan 8.370 nan 0.000 0.516 33 D N 1.634 122.016 120.400 -0.030 0.000 2.382 33 D HA -0.017 4.120 4.640 -0.838 0.000 0.240 33 D C -0.241 176.010 176.300 -0.082 0.000 1.146 33 D CA -0.285 53.577 54.000 -0.231 0.000 0.897 33 D CB 0.781 41.025 40.800 -0.927 0.000 1.197 33 D HN 0.042 nan 8.370 nan 0.000 0.432 34 D N 0.138 120.527 120.400 -0.019 0.000 2.455 34 D HA 0.372 4.509 4.640 -0.838 0.000 0.241 34 D C 1.171 177.467 176.300 -0.006 0.000 1.138 34 D CA 0.208 54.214 54.000 0.010 0.000 0.877 34 D CB 0.619 41.441 40.800 0.037 0.000 1.187 34 D HN 0.525 nan 8.370 nan 0.000 0.451 35 G N 0.904 109.701 108.800 -0.005 0.000 2.213 35 G HA2 0.060 3.517 3.960 -0.838 0.000 0.236 35 G HA3 0.060 3.517 3.960 -0.838 0.000 0.236 35 G C 0.960 175.850 174.900 -0.017 0.000 0.991 35 G CA 0.342 45.434 45.100 -0.013 0.000 0.629 35 G HN 1.739 nan 8.290 nan 0.000 0.517 36 G N -0.321 108.467 108.800 -0.020 0.000 2.574 36 G HA2 0.362 3.820 3.960 -0.838 0.000 0.282 36 G HA3 0.362 3.820 3.960 -0.838 0.000 0.282 36 G C 1.368 176.256 174.900 -0.019 0.000 1.257 36 G CA 1.840 46.933 45.100 -0.012 0.000 0.956 36 G HN 2.802 nan 8.290 nan 0.000 0.560 37 G N -1.547 107.253 108.800 -0.000 0.000 2.499 37 G HA2 0.234 3.691 3.960 -0.838 0.000 0.232 37 G HA3 0.234 3.691 3.960 -0.838 0.000 0.232 37 G C -0.496 174.419 174.900 0.024 0.000 1.251 37 G CA 0.902 46.007 45.100 0.009 0.000 0.917 37 G HN 1.619 nan 8.290 nan 0.000 0.580 38 D N 0.903 121.325 120.400 0.037 0.000 2.523 38 D HA 0.539 4.676 4.640 -0.838 0.000 0.236 38 D C -0.309 176.041 176.300 0.085 0.000 1.094 38 D CA -0.300 53.745 54.000 0.075 0.000 0.942 38 D CB 1.650 42.506 40.800 0.093 0.000 1.447 38 D HN 0.787 nan 8.370 nan 0.000 0.479 39 N N -0.226 118.566 118.700 0.152 0.000 2.321 39 N HA 0.436 4.673 4.740 -0.838 0.000 0.290 39 N C -0.395 175.269 175.510 0.258 0.000 1.212 39 N CA -0.624 52.551 53.050 0.209 0.000 0.767 39 N CB 2.356 41.038 38.487 0.325 0.000 1.494 39 N HN 0.436 nan 8.380 nan 0.000 0.479 40 I N -2.748 117.985 120.570 0.270 0.000 2.612 40 I HA 0.816 4.483 4.170 -0.838 0.000 0.295 40 I C 0.405 176.619 176.117 0.161 0.000 1.011 40 I CA -0.451 60.998 61.300 0.248 0.000 1.326 40 I CB 1.305 39.453 38.000 0.246 0.000 1.427 40 I HN 0.733 nan 8.210 nan 0.000 0.537 41 G N 2.174 111.076 108.800 0.171 0.000 2.650 41 G HA2 0.309 3.766 3.960 -0.838 0.000 0.310 41 G HA3 0.309 3.766 3.960 -0.838 0.000 0.310 41 G C -1.359 173.623 174.900 0.136 0.000 1.270 41 G CA -0.721 44.356 45.100 -0.038 0.000 0.810 41 G HN 0.894 nan 8.290 nan 0.000 0.493 42 W N -0.317 120.816 121.300 -0.279 0.000 5.963 42 W HA -0.149 4.003 4.660 -0.847 0.000 0.400 42 W C -0.234 176.164 176.519 -0.202 0.000 1.530 42 W CA 0.226 57.422 57.345 -0.248 0.000 1.004 42 W CB -1.454 27.892 29.460 -0.190 0.000 2.706 42 W HN 0.265 nan 8.180 nan 0.000 1.495 43 I N 1.557 122.046 120.570 -0.135 0.000 2.342 43 I HA 0.134 3.802 4.170 -0.838 0.000 0.291 43 I C 0.531 176.609 176.117 -0.065 0.000 1.010 43 I CA 0.116 61.310 61.300 -0.177 0.000 1.308 43 I CB 0.773 38.495 38.000 -0.462 0.000 1.400 43 I HN -0.071 nan 8.210 nan 0.000 0.488 44 N N 3.662 122.359 118.700 -0.003 0.000 2.380 44 N HA 0.236 4.473 4.740 -0.838 0.000 0.290 44 N C -1.162 174.390 175.510 0.071 0.000 1.236 44 N CA -0.885 52.179 53.050 0.023 0.000 0.780 44 N CB 0.866 39.360 38.487 0.011 0.000 1.438 44 N HN 0.452 nan 8.380 nan 0.000 0.491 45 D N -0.259 120.163 120.400 0.036 0.000 2.520 45 D HA 0.276 4.413 4.640 -0.838 0.000 0.243 45 D C 1.088 177.436 176.300 0.081 0.000 1.160 45 D CA 1.925 55.958 54.000 0.055 0.000 0.877 45 D CB -0.125 40.670 40.800 -0.008 0.000 1.150 45 D HN 0.723 nan 8.370 nan 0.000 0.494 46 G N 3.193 112.071 108.800 0.130 0.000 2.195 46 G HA2 -0.229 3.228 3.960 -0.838 0.000 0.224 46 G HA3 -0.229 3.228 3.960 -0.838 0.000 0.224 46 G C 0.140 175.170 174.900 0.216 0.000 0.990 46 G CA 0.031 45.219 45.100 0.147 0.000 0.639 46 G HN 0.611 nan 8.290 nan 0.000 0.514 47 D N 0.496 121.027 120.400 0.219 0.000 2.360 47 D HA 0.599 4.736 4.640 -0.838 0.000 0.242 47 D C 0.933 177.470 176.300 0.395 0.000 1.184 47 D CA 0.850 54.967 54.000 0.194 0.000 0.930 47 D CB 0.423 41.332 40.800 0.181 0.000 1.161 47 D HN 0.650 nan 8.370 nan 0.000 0.447 48 W N -1.395 120.033 121.300 0.213 0.000 3.005 48 W HA 0.521 4.655 4.660 -0.877 0.000 0.343 48 W C -1.750 174.827 176.519 0.097 0.000 1.243 48 W CA -1.074 56.322 57.345 0.085 0.000 1.186 48 W CB 0.311 29.798 29.460 0.045 0.000 1.453 48 W HN 0.202 nan 8.180 nan 0.000 0.575 49 V N -0.286 119.916 119.914 0.480 0.000 2.789 49 V HA 0.679 4.297 4.120 -0.838 0.000 0.311 49 V C -0.795 175.370 176.094 0.118 0.000 1.073 49 V CA -1.195 61.233 62.300 0.213 0.000 0.921 49 V CB 1.742 33.637 31.823 0.120 0.000 1.009 49 V HN 0.641 nan 8.190 nan 0.000 0.426 50 K N 2.517 122.816 120.400 -0.169 0.000 2.292 50 K HA 0.626 4.443 4.320 -0.838 0.000 0.257 50 K C -2.112 174.142 176.600 -0.577 0.000 0.940 50 K CA -0.683 55.304 56.287 -0.499 0.000 0.811 50 K CB 1.837 34.053 32.500 -0.473 0.000 1.120 50 K HN 0.821 nan 8.250 nan 0.000 0.428 51 Y N 2.269 122.570 120.300 0.001 0.000 2.376 51 Y HA 0.239 4.271 4.550 -0.864 0.000 0.326 51 Y C -0.196 175.747 175.900 0.071 0.000 0.970 51 Y CA -0.810 57.370 58.100 0.133 0.000 1.248 51 Y CB 1.499 40.131 38.460 0.286 0.000 1.117 51 Y HN 0.508 nan 8.280 nan 0.000 0.476 52 E N 2.763 123.050 120.200 0.145 0.000 2.373 52 E HA 0.374 4.221 4.350 -0.838 0.000 0.263 52 E C -0.186 176.498 176.600 0.140 0.000 1.073 52 E CA -0.706 55.761 56.400 0.112 0.000 0.894 52 E CB 0.489 30.235 29.700 0.077 0.000 1.008 52 E HN 0.523 nan 8.360 nan 0.000 0.420 53 R N -0.442 120.135 120.500 0.128 0.000 3.336 53 R HA -0.154 3.684 4.340 -0.838 0.000 0.260 53 R C -0.957 175.419 176.300 0.126 0.000 1.032 53 R CA -0.069 56.099 56.100 0.112 0.000 0.693 53 R CB -2.162 28.185 30.300 0.078 0.000 1.134 53 R HN 0.190 nan 8.270 nan 0.000 0.433 54 V N 1.274 121.289 119.914 0.169 0.000 2.405 54 V HA 0.074 3.692 4.120 -0.838 0.000 0.264 54 V C 0.503 176.655 176.094 0.097 0.000 1.048 54 V CA -0.238 62.127 62.300 0.110 0.000 0.966 54 V CB 0.836 32.761 31.823 0.170 0.000 1.015 54 V HN 0.216 nan 8.190 nan 0.000 0.477 55 H N 5.250 124.262 119.070 -0.097 0.000 2.556 55 H HA 0.505 4.559 4.556 -0.838 0.000 0.310 55 H C -1.025 174.207 175.328 -0.160 0.000 1.057 55 H CA -0.679 55.343 56.048 -0.043 0.000 1.264 55 H CB 0.626 30.374 29.762 -0.024 0.000 1.404 55 H HN 0.479 nan 8.280 nan 0.000 0.462 56 F N 4.188 123.835 119.950 -0.505 0.000 2.371 56 F HA 0.145 4.156 4.527 -0.859 0.000 0.363 56 F C 1.439 177.073 175.800 -0.277 0.000 1.122 56 F CA -0.500 57.366 58.000 -0.224 0.000 1.129 56 F CB 1.198 40.148 39.000 -0.084 0.000 1.173 56 F HN 0.738 nan 8.300 nan 0.000 0.489 57 E N 3.081 123.374 120.200 0.153 0.000 2.285 57 E HA -0.012 3.835 4.350 -0.838 0.000 0.194 57 E C 0.266 176.961 176.600 0.159 0.000 0.997 57 E CA 0.400 56.914 56.400 0.189 0.000 0.845 57 E CB 0.328 30.155 29.700 0.212 0.000 0.782 57 E HN 0.623 nan 8.360 nan 0.000 0.491 58 R N 0.394 121.024 120.500 0.216 0.000 2.831 58 R HA 0.377 4.214 4.340 -0.838 0.000 0.266 58 R C -1.571 174.876 176.300 0.244 0.000 1.051 58 R CA -0.944 55.246 56.100 0.149 0.000 0.943 58 R CB 0.396 30.713 30.300 0.030 0.000 1.228 58 R HN -0.222 nan 8.270 nan 0.000 0.467 59 D N 0.632 121.120 120.400 0.148 0.000 2.424 59 D HA 0.333 4.470 4.640 -0.838 0.000 0.244 59 D C -0.418 176.024 176.300 0.236 0.000 1.134 59 D CA 0.504 54.584 54.000 0.133 0.000 0.881 59 D CB 1.114 41.953 40.800 0.065 0.000 1.191 59 D HN 0.639 nan 8.370 nan 0.000 0.445 60 A N 1.263 124.216 122.820 0.221 0.000 2.306 60 A HA 0.490 4.307 4.320 -0.838 0.000 0.314 60 A C 0.768 178.462 177.584 0.184 0.000 1.164 60 A CA -0.479 51.755 52.037 0.329 0.000 0.822 60 A CB 0.826 19.985 19.000 0.265 0.000 1.130 60 A HN 0.573 nan 8.150 nan 0.000 0.496 61 S N 0.047 115.881 115.700 0.223 0.000 2.559 61 S HA 0.367 4.335 4.470 -0.838 0.000 0.226 61 S C 0.453 175.147 174.600 0.157 0.000 1.030 61 S CA 0.546 58.835 58.200 0.147 0.000 0.956 61 S CB -0.390 62.878 63.200 0.114 0.000 0.900 61 S HN 1.784 nan 8.310 nan 0.000 0.510 62 S N 0.307 116.142 115.700 0.225 0.000 2.615 62 S HA 0.738 4.705 4.470 -0.838 0.000 0.269 62 S C -1.354 173.378 174.600 0.219 0.000 1.161 62 S CA -0.916 57.394 58.200 0.184 0.000 0.817 62 S CB 1.263 64.540 63.200 0.129 0.000 1.131 62 S HN 0.410 nan 8.310 nan 0.000 0.467 63 I N 0.332 120.950 120.570 0.079 0.000 2.608 63 I HA 0.568 4.235 4.170 -0.838 0.000 0.295 63 I C -1.435 174.665 176.117 -0.028 0.000 1.049 63 I CA -0.657 60.573 61.300 -0.118 0.000 1.063 63 I CB 1.990 39.783 38.000 -0.345 0.000 1.248 63 I HN 0.886 nan 8.210 nan 0.000 0.424 64 E N 6.018 126.221 120.200 0.005 0.000 2.210 64 E HA 0.566 4.414 4.350 -0.838 0.000 0.266 64 E C -1.538 175.132 176.600 0.117 0.000 0.883 64 E CA -0.768 55.690 56.400 0.096 0.000 0.761 64 E CB 2.929 32.741 29.700 0.187 0.000 1.156 64 E HN 0.275 nan 8.360 nan 0.000 0.412 65 V N 2.410 122.338 119.914 0.024 0.000 2.709 65 V HA 0.408 4.025 4.120 -0.838 0.000 0.308 65 V C -0.471 175.471 176.094 -0.253 0.000 1.062 65 V CA -0.982 61.289 62.300 -0.049 0.000 0.901 65 V CB 1.902 33.728 31.823 0.005 0.000 1.003 65 V HN 0.526 nan 8.190 nan 0.000 0.425 66 R N 3.575 123.701 120.500 -0.623 0.000 2.202 66 R HA 0.685 4.522 4.340 -0.838 0.000 0.334 66 R C -0.836 175.427 176.300 -0.061 0.000 1.036 66 R CA -0.225 55.465 56.100 -0.684 0.000 0.878 66 R CB 0.931 30.145 30.300 -1.810 0.000 1.067 66 R HN 0.768 nan 8.270 nan 0.000 0.457 67 V N 0.782 120.794 119.914 0.164 0.000 3.040 67 V HA 1.027 4.644 4.120 -0.838 0.000 0.312 67 V C -0.920 175.089 176.094 -0.141 0.000 1.115 67 V CA -0.814 61.571 62.300 0.141 0.000 0.998 67 V CB 1.953 33.789 31.823 0.021 0.000 1.042 67 V HN 0.815 nan 8.190 nan 0.000 0.433 68 A N 1.644 124.154 122.820 -0.517 0.000 2.539 68 A HA 0.968 4.785 4.320 -0.838 0.000 0.296 68 A C -0.569 176.766 177.584 -0.416 0.000 1.073 68 A CA -0.124 51.484 52.037 -0.715 0.000 0.700 68 A CB 1.949 20.073 19.000 -1.459 0.000 1.296 68 A HN 1.958 nan 8.150 nan 0.000 0.405 69 S N -0.401 115.022 115.700 -0.462 0.000 2.543 69 S HA 0.457 4.424 4.470 -0.838 0.000 0.273 69 S C -0.983 173.071 174.600 -0.909 0.000 1.152 69 S CA -0.212 57.625 58.200 -0.606 0.000 0.910 69 S CB 1.814 64.797 63.200 -0.362 0.000 1.105 69 S HN 0.730 nan 8.310 nan 0.000 0.465 70 D N 2.036 121.421 120.400 -1.692 0.000 2.349 70 D HA 0.217 4.355 4.640 -0.838 0.000 0.214 70 D C 0.886 176.666 176.300 -0.867 0.000 1.063 70 D CA 0.704 53.910 54.000 -1.323 0.000 0.847 70 D CB 0.479 40.176 40.800 -1.839 0.000 0.933 70 D HN 0.669 nan 8.370 nan 0.000 0.513 71 T N -4.432 109.670 114.554 -0.753 0.000 2.804 71 T HA 0.436 4.283 4.350 -0.838 0.000 0.272 71 T C -2.044 172.406 174.700 -0.417 0.000 0.986 71 T CA -1.512 60.275 62.100 -0.523 0.000 0.999 71 T CB 1.136 69.761 68.868 -0.404 0.000 1.307 71 T HN -0.395 nan 8.240 nan 0.000 0.586 72 P HA 0.167 nan 4.420 nan 0.000 0.228 72 P C 1.009 178.272 177.300 -0.062 0.000 1.151 72 P CA 1.791 64.753 63.100 -0.230 0.000 0.770 72 P CB -0.580 30.997 31.700 -0.204 0.000 0.786 73 G N -1.796 107.008 108.800 0.006 0.000 2.508 73 G HA2 0.212 3.669 3.960 -0.838 0.000 0.220 73 G HA3 0.212 3.669 3.960 -0.838 0.000 0.220 73 G C 0.074 175.061 174.900 0.145 0.000 1.287 73 G CA -0.460 44.670 45.100 0.049 0.000 0.916 73 G HN 0.601 nan 8.290 nan 0.000 0.574 74 G N -1.109 107.749 108.800 0.098 0.000 2.498 74 G HA2 0.795 4.252 3.960 -0.838 0.000 0.181 74 G HA3 0.795 4.252 3.960 -0.838 0.000 0.181 74 G C -0.628 174.326 174.900 0.089 0.000 1.169 74 G CA 0.659 45.822 45.100 0.105 0.000 0.992 74 G HN 1.960 nan 8.290 nan 0.000 0.490 75 R N -0.979 119.585 120.500 0.107 0.000 2.774 75 R HA 0.780 4.617 4.340 -0.838 0.000 0.272 75 R C -1.587 174.787 176.300 0.124 0.000 1.000 75 R CA -0.967 55.188 56.100 0.092 0.000 0.906 75 R CB 1.587 31.919 30.300 0.053 0.000 1.227 75 R HN 0.467 nan 8.270 nan 0.000 0.468 76 I N 1.652 122.271 120.570 0.082 0.000 2.389 76 I HA 0.299 3.966 4.170 -0.838 0.000 0.288 76 I C -0.316 175.775 176.117 -0.043 0.000 0.999 76 I CA -0.791 60.523 61.300 0.023 0.000 1.129 76 I CB 2.008 40.032 38.000 0.040 0.000 1.288 76 I HN 0.568 nan 8.210 nan 0.000 0.444 77 E N 6.078 126.225 120.200 -0.088 0.000 2.249 77 E HA 0.447 4.294 4.350 -0.838 0.000 0.280 77 E C -0.863 175.680 176.600 -0.094 0.000 1.016 77 E CA -0.801 55.554 56.400 -0.075 0.000 0.830 77 E CB 2.058 31.717 29.700 -0.068 0.000 1.081 77 E HN 0.315 nan 8.360 nan 0.000 0.395 78 I N 3.479 124.015 120.570 -0.057 0.000 2.330 78 I HA 0.354 4.021 4.170 -0.838 0.000 0.289 78 I C 0.192 176.287 176.117 -0.036 0.000 1.001 78 I CA -0.302 60.982 61.300 -0.027 0.000 1.193 78 I CB 0.575 38.596 38.000 0.035 0.000 1.345 78 I HN 0.441 nan 8.210 nan 0.000 0.461 79 R N 3.152 123.640 120.500 -0.019 0.000 2.836 79 R HA 0.785 4.622 4.340 -0.838 0.000 0.269 79 R C -0.434 175.880 176.300 0.024 0.000 1.010 79 R CA -0.803 55.267 56.100 -0.051 0.000 0.930 79 R CB 2.754 32.985 30.300 -0.116 0.000 1.218 79 R HN 0.713 nan 8.270 nan 0.000 0.473 80 T N -2.648 111.896 114.554 -0.017 0.000 2.901 80 T HA 0.623 4.471 4.350 -0.838 0.000 0.293 80 T C 0.839 175.584 174.700 0.076 0.000 1.084 80 T CA 0.103 62.261 62.100 0.097 0.000 1.008 80 T CB 2.035 70.903 68.868 0.000 0.000 1.170 80 T HN 0.753 nan 8.240 nan 0.000 0.509 81 G N 1.042 109.969 108.800 0.212 0.000 2.640 81 G HA2 -0.135 3.323 3.960 -0.838 0.000 0.226 81 G HA3 -0.135 3.323 3.960 -0.838 0.000 0.226 81 G C 0.344 175.252 174.900 0.014 0.000 1.222 81 G CA 0.816 45.992 45.100 0.126 0.000 0.729 81 G HN 2.288 nan 8.290 nan 0.000 0.516 82 S N -0.932 114.531 115.700 -0.395 0.000 2.636 82 S HA 0.705 4.672 4.470 -0.838 0.000 0.268 82 S C -2.628 171.115 174.600 -1.428 0.000 1.159 82 S CA -0.017 57.625 58.200 -0.931 0.000 0.815 82 S CB 1.671 64.598 63.200 -0.454 0.000 1.130 82 S HN 0.023 nan 8.310 nan 0.000 0.471 83 P HA 0.030 nan 4.420 nan 0.000 0.225 83 P C 1.152 178.114 177.300 -0.564 0.000 1.148 83 P CA 1.567 63.991 63.100 -1.125 0.000 0.779 83 P CB -0.246 30.775 31.700 -1.131 0.000 0.780 84 T N -5.107 109.181 114.554 -0.445 0.000 3.069 84 T HA 0.295 4.143 4.350 -0.838 0.000 0.252 84 T C 1.074 175.644 174.700 -0.216 0.000 1.053 84 T CA -0.274 61.673 62.100 -0.255 0.000 0.964 84 T CB -0.571 68.186 68.868 -0.185 0.000 1.005 84 T HN -0.025 nan 8.240 nan 0.000 0.532 85 G N 1.439 110.081 108.800 -0.263 0.000 2.664 85 G HA2 0.379 3.836 3.960 -0.838 0.000 0.242 85 G HA3 0.379 3.836 3.960 -0.838 0.000 0.242 85 G C -0.052 174.768 174.900 -0.133 0.000 1.225 85 G CA -0.546 44.449 45.100 -0.175 0.000 0.849 85 G HN 0.313 nan 8.290 nan 0.000 0.581 86 T N 0.768 115.262 114.554 -0.100 0.000 2.891 86 T HA -0.023 3.824 4.350 -0.838 0.000 0.296 86 T C 0.619 175.264 174.700 -0.093 0.000 1.025 86 T CA -0.001 62.047 62.100 -0.086 0.000 1.149 86 T CB 0.554 69.379 68.868 -0.073 0.000 1.007 86 T HN 0.413 nan 8.240 nan 0.000 0.528 87 L N 5.034 126.209 121.223 -0.080 0.000 2.477 87 L HA 0.149 3.986 4.340 -0.838 0.000 0.272 87 L C 0.777 177.603 176.870 -0.073 0.000 1.157 87 L CA 0.440 55.237 54.840 -0.072 0.000 0.889 87 L CB -0.059 41.967 42.059 -0.056 0.000 1.158 87 L HN 0.685 nan 8.230 nan 0.000 0.473 88 L N 5.021 126.196 121.223 -0.081 0.000 2.554 88 L HA 0.465 4.302 4.340 -0.838 0.000 0.225 88 L C 0.949 177.792 176.870 -0.045 0.000 1.104 88 L CA 0.327 55.114 54.840 -0.089 0.000 0.866 88 L CB -0.387 41.578 42.059 -0.157 0.000 1.047 88 L HN 0.849 nan 8.230 nan 0.000 0.468 89 G N -0.057 108.728 108.800 -0.025 0.000 2.325 89 G HA2 0.357 3.815 3.960 -0.838 0.000 0.297 89 G HA3 0.357 3.815 3.960 -0.838 0.000 0.297 89 G C -2.427 172.469 174.900 -0.007 0.000 1.448 89 G CA -0.532 44.566 45.100 -0.003 0.000 0.838 89 G HN 0.065 nan 8.290 nan 0.000 0.579 90 D N -2.019 118.380 120.400 -0.002 0.000 2.579 90 D HA 0.693 4.831 4.640 -0.838 0.000 0.257 90 D C -0.862 175.440 176.300 0.003 0.000 1.176 90 D CA -0.856 53.140 54.000 -0.006 0.000 0.914 90 D CB 1.953 42.749 40.800 -0.007 0.000 1.431 90 D HN 0.698 nan 8.370 nan 0.000 0.454 91 V N 0.283 120.200 119.914 0.005 0.000 2.686 91 V HA 0.407 4.024 4.120 -0.838 0.000 0.306 91 V C -0.747 175.362 176.094 0.024 0.000 1.065 91 V CA -0.912 61.396 62.300 0.012 0.000 0.894 91 V CB 1.645 33.472 31.823 0.006 0.000 1.004 91 V HN 0.495 nan 8.190 nan 0.000 0.424 92 Q N 2.566 122.379 119.800 0.022 0.000 2.256 92 Q HA 0.554 4.391 4.340 -0.838 0.000 0.254 92 Q C -0.780 175.233 176.000 0.022 0.000 0.916 92 Q CA -0.287 55.531 55.803 0.024 0.000 0.932 92 Q CB 2.252 30.999 28.738 0.016 0.000 1.207 92 Q HN 0.580 nan 8.270 nan 0.000 0.426 93 V N 6.075 126.006 119.914 0.028 0.000 2.378 93 V HA 0.372 3.989 4.120 -0.838 0.000 0.288 93 V C -2.003 174.086 176.094 -0.009 0.000 1.016 93 V CA -1.458 60.850 62.300 0.013 0.000 0.840 93 V CB 1.641 33.486 31.823 0.035 0.000 0.994 93 V HN 0.658 nan 8.190 nan 0.000 0.431 94 P HA 0.253 nan 4.420 nan 0.000 0.281 94 P C -0.634 176.597 177.300 -0.114 0.000 1.281 94 P CA -0.862 62.202 63.100 -0.062 0.000 0.811 94 P CB 0.957 32.621 31.700 -0.059 0.000 1.154 95 N N -0.662 117.952 118.700 -0.144 0.000 2.454 95 N HA 0.033 4.271 4.740 -0.838 0.000 0.260 95 N C 0.950 176.338 175.510 -0.203 0.000 1.218 95 N CA 0.512 53.432 53.050 -0.217 0.000 0.904 95 N CB 0.143 38.498 38.487 -0.220 0.000 1.065 95 N HN 0.395 nan 8.380 nan 0.000 0.462 96 T N 0.193 114.591 114.554 -0.259 0.000 3.044 96 T HA 0.330 4.178 4.350 -0.838 0.000 0.260 96 T C 1.178 175.738 174.700 -0.232 0.000 1.019 96 T CA 0.207 62.172 62.100 -0.225 0.000 0.921 96 T CB 0.009 68.727 68.868 -0.250 0.000 1.053 96 T HN 0.731 nan 8.240 nan 0.000 0.533 97 G N -0.193 108.441 108.800 -0.277 0.000 2.179 97 G HA2 0.300 3.757 3.960 -0.838 0.000 0.220 97 G HA3 0.300 3.757 3.960 -0.838 0.000 0.220 97 G C 0.479 175.203 174.900 -0.294 0.000 0.990 97 G CA -0.374 44.580 45.100 -0.243 0.000 0.646 97 G HN 1.660 nan 8.290 nan 0.000 0.517 98 G N -2.564 105.989 108.800 -0.412 0.000 2.328 98 G HA2 0.381 3.838 3.960 -0.838 0.000 0.299 98 G HA3 0.381 3.838 3.960 -0.838 0.000 0.299 98 G C 0.118 174.709 174.900 -0.515 0.000 1.435 98 G CA 0.153 44.977 45.100 -0.460 0.000 0.865 98 G HN 0.452 nan 8.290 nan 0.000 0.601 99 W N -0.376 120.755 121.300 -0.282 0.000 2.525 99 W HA 0.125 4.275 4.660 -0.849 0.000 0.259 99 W C 1.881 178.118 176.519 -0.470 0.000 1.253 99 W CA 0.702 57.829 57.345 -0.363 0.000 1.262 99 W CB 0.410 29.692 29.460 -0.296 0.000 1.122 99 W HN 0.323 nan 8.180 nan 0.000 0.607 100 Q N -0.123 119.566 119.800 -0.185 0.000 2.115 100 Q HA 0.122 3.959 4.340 -0.838 0.000 0.249 100 Q C -0.167 175.669 176.000 -0.274 0.000 0.830 100 Q CA 0.214 55.892 55.803 -0.208 0.000 1.104 100 Q CB 0.679 29.521 28.738 0.173 0.000 1.207 100 Q HN 0.176 nan 8.270 nan 0.000 0.464 101 Q N 0.317 119.857 119.800 -0.434 0.000 2.465 101 Q HA 0.187 4.024 4.340 -0.838 0.000 0.237 101 Q C -0.868 174.923 176.000 -0.349 0.000 1.051 101 Q CA 0.013 55.661 55.803 -0.259 0.000 0.874 101 Q CB 0.167 28.776 28.738 -0.214 0.000 1.207 101 Q HN 0.177 nan 8.270 nan 0.000 0.508 102 W N 2.632 123.912 121.300 -0.033 0.000 2.376 102 W HA 0.318 4.460 4.660 -0.863 0.000 0.322 102 W C 0.666 177.155 176.519 -0.052 0.000 1.160 102 W CA -0.333 56.983 57.345 -0.049 0.000 1.218 102 W CB 0.966 30.402 29.460 -0.040 0.000 1.205 102 W HN 0.377 nan 8.180 nan 0.000 0.559 103 Q N 0.277 120.169 119.800 0.154 0.000 2.462 103 Q HA 0.668 4.505 4.340 -0.838 0.000 0.285 103 Q C -1.207 174.820 176.000 0.044 0.000 1.035 103 Q CA -1.062 54.787 55.803 0.077 0.000 0.799 103 Q CB 1.961 30.707 28.738 0.014 0.000 1.452 103 Q HN 0.224 nan 8.270 nan 0.000 0.404 104 T N 1.591 116.164 114.554 0.032 0.000 2.767 104 T HA 0.565 4.412 4.350 -0.838 0.000 0.284 104 T C -0.252 174.458 174.700 0.017 0.000 0.973 104 T CA -0.506 61.595 62.100 0.001 0.000 0.996 104 T CB 1.091 70.004 68.868 0.075 0.000 0.927 104 T HN 0.552 nan 8.240 nan 0.000 0.456 105 V N 1.089 121.004 119.914 0.002 0.000 3.019 105 V HA 1.014 4.632 4.120 -0.838 0.000 0.317 105 V C -0.115 175.994 176.094 0.025 0.000 1.094 105 V CA -0.957 61.352 62.300 0.014 0.000 1.000 105 V CB 1.835 33.662 31.823 0.006 0.000 1.060 105 V HN 0.962 nan 8.190 nan 0.000 0.443 106 T N -0.810 113.762 114.554 0.029 0.000 2.903 106 T HA 0.914 4.762 4.350 -0.838 0.000 0.299 106 T C -0.197 174.519 174.700 0.028 0.000 1.093 106 T CA -0.124 61.996 62.100 0.035 0.000 1.002 106 T CB 1.568 70.467 68.868 0.052 0.000 1.127 106 T HN 1.845 nan 8.240 nan 0.000 0.488 107 G N 1.100 109.918 108.800 0.029 0.000 2.696 107 G HA2 0.523 3.980 3.960 -0.838 0.000 0.295 107 G HA3 0.523 3.980 3.960 -0.838 0.000 0.295 107 G C -1.176 173.750 174.900 0.044 0.000 1.398 107 G CA -0.960 44.157 45.100 0.028 0.000 0.920 107 G HN 0.782 nan 8.290 nan 0.000 0.492 108 N N -0.376 118.350 118.700 0.043 0.000 2.518 108 N HA 0.402 4.639 4.740 -0.838 0.000 0.266 108 N C 0.265 175.810 175.510 0.058 0.000 1.196 108 N CA 0.189 53.272 53.050 0.054 0.000 0.947 108 N CB 1.997 40.507 38.487 0.039 0.000 1.098 108 N HN 0.656 nan 8.380 nan 0.000 0.450 109 V N -0.441 119.522 119.914 0.081 0.000 3.160 109 V HA 0.548 4.166 4.120 -0.838 0.000 0.310 109 V C -0.990 175.121 176.094 0.029 0.000 1.181 109 V CA -0.938 61.400 62.300 0.064 0.000 1.047 109 V CB 2.287 34.195 31.823 0.141 0.000 1.068 109 V HN 0.515 nan 8.190 nan 0.000 0.441 110 Q N 1.810 121.592 119.800 -0.030 0.000 2.337 110 Q HA 0.713 4.550 4.340 -0.838 0.000 0.264 110 Q C -1.456 174.449 176.000 -0.158 0.000 1.007 110 Q CA -0.278 55.489 55.803 -0.060 0.000 0.727 110 Q CB 2.302 31.011 28.738 -0.047 0.000 1.256 110 Q HN 0.783 nan 8.270 nan 0.000 0.467 111 I N 2.123 122.559 120.570 -0.223 0.000 2.478 111 I HA 0.249 3.916 4.170 -0.838 0.000 0.287 111 I C -0.154 175.782 176.117 -0.301 0.000 1.042 111 I CA -0.713 60.322 61.300 -0.442 0.000 1.067 111 I CB 1.968 39.428 38.000 -0.900 0.000 1.233 111 I HN 0.413 nan 8.210 nan 0.000 0.431 112 Q N 5.929 125.616 119.800 -0.187 0.000 2.317 112 Q HA 0.358 4.195 4.340 -0.838 0.000 0.229 112 Q C -2.314 173.716 176.000 0.051 0.000 0.984 112 Q CA -1.732 54.052 55.803 -0.032 0.000 0.911 112 Q CB 0.535 29.282 28.738 0.015 0.000 1.217 112 Q HN 0.284 nan 8.270 nan 0.000 0.501 113 P HA 0.119 nan 4.420 nan 0.000 0.267 113 P C -0.469 176.852 177.300 0.034 0.000 1.200 113 P CA 0.360 63.513 63.100 0.090 0.000 0.772 113 P CB 0.495 32.238 31.700 0.071 0.000 0.855 114 G N 0.414 109.148 108.800 -0.109 0.000 2.352 114 G HA2 0.303 3.761 3.960 -0.838 0.000 0.302 114 G HA3 0.303 3.761 3.960 -0.838 0.000 0.302 114 G C -1.583 173.022 174.900 -0.490 0.000 1.370 114 G CA -0.662 44.239 45.100 -0.330 0.000 0.918 114 G HN 0.407 nan 8.290 nan 0.000 0.610 115 T N 0.754 115.035 114.554 -0.455 0.000 2.794 115 T HA 0.710 4.557 4.350 -0.838 0.000 0.280 115 T C -1.155 173.280 174.700 -0.442 0.000 0.987 115 T CA 0.033 62.001 62.100 -0.219 0.000 0.993 115 T CB 0.887 69.792 68.868 0.061 0.000 0.939 115 T HN 0.430 nan 8.240 nan 0.000 0.449 116 Y N 0.154 120.545 120.300 0.150 0.000 2.553 116 Y HA 0.391 4.440 4.550 -0.835 0.000 0.347 116 Y C -0.212 175.768 175.900 0.134 0.000 1.019 116 Y CA -1.501 56.672 58.100 0.122 0.000 1.032 116 Y CB 1.355 39.877 38.460 0.102 0.000 1.284 116 Y HN 0.455 nan 8.280 nan 0.000 0.466 117 D N 1.873 122.444 120.400 0.285 0.000 2.336 117 D HA 0.291 4.428 4.640 -0.838 0.000 0.249 117 D C -0.733 175.694 176.300 0.213 0.000 1.213 117 D CA 0.052 54.167 54.000 0.192 0.000 0.870 117 D CB 1.370 42.261 40.800 0.152 0.000 1.076 117 D HN 0.139 nan 8.370 nan 0.000 0.483 118 V N 3.854 123.880 119.914 0.188 0.000 2.407 118 V HA 0.228 3.845 4.120 -0.838 0.000 0.278 118 V C -0.420 175.735 176.094 0.101 0.000 1.037 118 V CA -0.537 61.901 62.300 0.230 0.000 0.900 118 V CB 0.319 32.354 31.823 0.354 0.000 0.983 118 V HN 0.376 nan 8.190 nan 0.000 0.459 119 Y N 4.661 125.008 120.300 0.078 0.000 2.352 119 Y HA 0.593 4.639 4.550 -0.840 0.000 0.339 119 Y C 0.070 175.946 175.900 -0.041 0.000 0.992 119 Y CA -0.831 57.274 58.100 0.009 0.000 1.100 119 Y CB 1.658 40.009 38.460 -0.182 0.000 1.192 119 Y HN 0.408 nan 8.280 nan 0.000 0.458 120 L N 4.895 126.154 121.223 0.060 0.000 2.272 120 L HA 0.568 4.405 4.340 -0.838 0.000 0.289 120 L C -0.860 175.724 176.870 -0.476 0.000 1.032 120 L CA -0.939 53.756 54.840 -0.241 0.000 0.810 120 L CB 0.872 42.738 42.059 -0.321 0.000 1.205 120 L HN 0.334 nan 8.230 nan 0.000 0.422 121 V N 3.608 123.259 119.914 -0.440 0.000 2.448 121 V HA 0.417 4.034 4.120 -0.838 0.000 0.295 121 V C -0.306 175.554 176.094 -0.389 0.000 1.025 121 V CA -0.444 61.669 62.300 -0.312 0.000 0.859 121 V CB 1.529 33.295 31.823 -0.095 0.000 0.988 121 V HN 0.346 nan 8.190 nan 0.000 0.431 122 F N 4.355 124.382 119.950 0.127 0.000 2.404 122 F HA 0.706 4.682 4.527 -0.919 0.000 0.339 122 F C 0.504 176.339 175.800 0.058 0.000 1.105 122 F CA -0.654 57.394 58.000 0.081 0.000 1.087 122 F CB 1.278 40.325 39.000 0.078 0.000 1.143 122 F HN 0.219 nan 8.300 nan 0.000 0.491 123 K N 1.880 122.402 120.400 0.204 0.000 2.498 123 K HA 0.831 4.648 4.320 -0.838 0.000 0.254 123 K C -0.134 176.515 176.600 0.081 0.000 0.933 123 K CA -0.759 55.591 56.287 0.106 0.000 0.806 123 K CB 2.252 34.788 32.500 0.059 0.000 1.301 123 K HN 0.843 nan 8.250 nan 0.000 0.432 124 G N -0.027 108.790 108.800 0.029 0.000 2.356 124 G HA2 0.085 3.542 3.960 -0.838 0.000 0.281 124 G HA3 0.085 3.542 3.960 -0.838 0.000 0.281 124 G C -1.284 173.557 174.900 -0.098 0.000 1.246 124 G CA -0.521 44.574 45.100 -0.008 0.000 0.889 124 G HN 0.391 nan 8.290 nan 0.000 0.486 125 S N 1.039 116.604 115.700 -0.224 0.000 2.560 125 S HA 0.398 4.365 4.470 -0.838 0.000 0.284 125 S C -0.688 173.683 174.600 -0.382 0.000 1.327 125 S CA -0.134 57.862 58.200 -0.341 0.000 1.055 125 S CB 1.183 64.025 63.200 -0.597 0.000 0.868 125 S HN 0.408 nan 8.310 nan 0.000 0.506 126 P HA 0.043 nan 4.420 nan 0.000 0.237 126 P C 0.430 177.626 177.300 -0.173 0.000 1.178 126 P CA 0.562 63.566 63.100 -0.159 0.000 0.766 126 P CB 0.170 31.821 31.700 -0.081 0.000 0.876 127 E N -0.354 119.690 120.200 -0.261 0.000 2.478 127 E HA 0.022 3.869 4.350 -0.838 0.000 0.194 127 E C 0.286 176.885 176.600 -0.002 0.000 1.045 127 E CA 0.399 56.735 56.400 -0.106 0.000 0.868 127 E CB -0.157 29.532 29.700 -0.018 0.000 0.885 127 E HN 0.509 nan 8.360 nan 0.000 0.505 128 Y N -1.662 118.662 120.300 0.039 0.000 2.581 128 Y HA 0.505 4.550 4.550 -0.842 0.000 0.337 128 Y C -0.736 175.206 175.900 0.070 0.000 1.108 128 Y CA -1.943 56.191 58.100 0.057 0.000 1.033 128 Y CB 0.367 38.861 38.460 0.057 0.000 1.318 128 Y HN -0.382 nan 8.280 nan 0.000 0.459 129 D N 1.583 122.157 120.400 0.290 0.000 2.399 129 D HA 0.244 4.381 4.640 -0.838 0.000 0.241 129 D C 0.621 177.163 176.300 0.404 0.000 1.133 129 D CA 0.028 54.145 54.000 0.196 0.000 0.890 129 D CB 1.336 42.125 40.800 -0.018 0.000 1.201 129 D HN 0.743 nan 8.370 nan 0.000 0.432 130 L N 0.551 121.922 121.223 0.246 0.000 2.286 130 L HA 0.255 4.092 4.340 -0.838 0.000 0.203 130 L C 0.867 177.871 176.870 0.224 0.000 1.068 130 L CA 0.472 55.461 54.840 0.249 0.000 0.811 130 L CB -0.150 41.988 42.059 0.131 0.000 0.989 130 L HN 0.495 nan 8.230 nan 0.000 0.467 131 M N -3.038 116.684 119.600 0.202 0.000 2.956 131 M HA 0.410 4.388 4.480 -0.838 0.000 0.272 131 M C -2.124 174.198 176.300 0.036 0.000 1.132 131 M CA -0.805 54.581 55.300 0.143 0.000 0.805 131 M CB 1.878 34.484 32.600 0.011 0.000 1.639 131 M HN -0.283 nan 8.290 nan 0.000 0.520 132 N N 0.371 119.075 118.700 0.006 0.000 2.335 132 N HA 0.852 5.089 4.740 -0.838 0.000 0.304 132 N C -1.679 173.920 175.510 0.148 0.000 1.135 132 N CA -0.451 52.603 53.050 0.007 0.000 0.817 132 N CB 2.714 41.192 38.487 -0.016 0.000 1.294 132 N HN 0.559 nan 8.380 nan 0.000 0.497 133 V N 1.827 121.911 119.914 0.283 0.000 2.686 133 V HA 0.311 3.928 4.120 -0.838 0.000 0.306 133 V C 0.738 177.003 176.094 0.285 0.000 1.065 133 V CA -0.734 61.760 62.300 0.324 0.000 0.894 133 V CB 1.987 33.967 31.823 0.261 0.000 1.004 133 V HN 0.632 nan 8.190 nan 0.000 0.424 134 N N 3.407 122.133 118.700 0.042 0.000 2.420 134 N HA 0.155 4.392 4.740 -0.838 0.000 0.185 134 N C -0.007 175.518 175.510 0.024 0.000 1.033 134 N CA 0.934 53.857 53.050 -0.211 0.000 0.879 134 N CB 0.627 38.615 38.487 -0.832 0.000 1.071 134 N HN 0.776 nan 8.380 nan 0.000 0.437 135 W N -0.580 120.762 121.300 0.070 0.000 2.959 135 W HA 0.438 4.585 4.660 -0.854 0.000 0.358 135 W C -1.680 174.920 176.519 0.135 0.000 1.228 135 W CA -1.054 56.302 57.345 0.019 0.000 1.183 135 W CB 0.010 29.398 29.460 -0.121 0.000 1.467 135 W HN -0.128 nan 8.180 nan 0.000 0.578 136 F N 0.076 120.269 119.950 0.404 0.000 2.645 136 F HA 0.869 5.524 4.527 0.213 0.000 0.310 136 F C -1.818 174.084 175.800 0.170 0.000 1.102 136 F CA -1.554 56.583 58.000 0.228 0.000 0.952 136 F CB 1.361 40.323 39.000 -0.064 0.000 1.326 136 F HN 0.374 nan 8.300 nan 0.000 0.456 137 V N 2.045 122.072 119.914 0.188 0.000 2.969 137 V HA 0.606 4.224 4.120 -0.838 0.000 0.304 137 V C -1.721 174.358 176.094 -0.025 0.000 1.192 137 V CA -0.931 61.392 62.300 0.039 0.000 0.962 137 V CB 2.080 33.929 31.823 0.044 0.000 1.045 137 V HN 0.751 nan 8.190 nan 0.000 0.428 138 F N 5.251 125.273 119.950 0.120 0.000 2.378 138 F HA 0.797 4.832 4.527 -0.820 0.000 0.325 138 F C 0.664 176.644 175.800 0.300 0.000 1.097 138 F CA -0.532 57.563 58.000 0.159 0.000 1.079 138 F CB 1.149 40.178 39.000 0.049 0.000 1.240 138 F HN 0.249 nan 8.300 nan 0.000 0.519 139 R N 0.900 121.725 120.500 0.542 0.000 2.686 139 R HA 0.766 4.603 4.340 -0.838 0.000 0.286 139 R C -0.660 175.914 176.300 0.457 0.000 0.969 139 R CA -1.076 55.294 56.100 0.449 0.000 0.898 139 R CB 1.678 32.128 30.300 0.250 0.000 1.183 139 R HN 0.745 nan 8.270 nan 0.000 0.456 140 A N 0.000 122.975 122.820 0.259 0.000 2.254 140 A HA 0.000 3.817 4.320 -0.838 0.000 0.244 140 A CA 0.000 52.118 52.037 0.135 0.000 0.836 140 A CB 0.000 18.900 19.000 -0.167 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486