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 3gys_1_B DATA FIRST_RESID 2 DATA SEQUENCE FLTAEEKGLV NGLWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSSA DATA SEQUENCE DAIMSNAKVK AHGKKVLNSF SDGLKNIDDL KGAFAKLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGHD FNPQVQAAFQ KVVAGVANAL AHKYH 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.772 175.800 -0.046 0.000 0.967 2 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 2 F CB 0.000 38.969 39.000 -0.052 0.000 1.145 3 L N 2.481 123.586 121.223 -0.197 0.000 2.362 3 L HA 0.457 4.798 4.340 0.001 0.000 0.275 3 L C 0.263 177.060 176.870 -0.122 0.000 0.998 3 L CA -0.538 54.140 54.840 -0.270 0.000 0.820 3 L CB 1.993 43.940 42.059 -0.187 0.000 1.270 3 L HN 0.326 nan 8.230 nan 0.000 0.415 4 T N -0.134 114.346 114.554 -0.124 0.000 2.795 4 T HA 0.158 4.508 4.350 0.001 0.000 0.314 4 T C 1.309 175.976 174.700 -0.056 0.000 1.069 4 T CA 0.241 62.296 62.100 -0.074 0.000 1.071 4 T CB 1.341 70.168 68.868 -0.068 0.000 0.988 4 T HN 0.695 nan 8.240 nan 0.000 0.543 5 A N 0.651 123.449 122.820 -0.038 0.000 1.978 5 A HA -0.075 4.245 4.320 0.001 0.000 0.220 5 A C 2.323 179.890 177.584 -0.028 0.000 1.170 5 A CA 2.029 54.049 52.037 -0.028 0.000 0.636 5 A CB -1.086 17.902 19.000 -0.020 0.000 0.810 5 A HN 1.044 nan 8.150 nan 0.000 0.448 6 E N -0.356 119.825 120.200 -0.032 0.000 2.076 6 E HA -0.158 4.192 4.350 0.001 0.000 0.190 6 E C 1.895 178.474 176.600 -0.035 0.000 0.979 6 E CA 1.021 57.404 56.400 -0.028 0.000 0.807 6 E CB -0.126 29.558 29.700 -0.026 0.000 0.761 6 E HN 0.709 nan 8.360 nan 0.000 0.454 7 E N 0.465 120.631 120.200 -0.056 0.000 2.085 7 E HA -0.207 4.144 4.350 0.001 0.000 0.194 7 E C 1.965 178.520 176.600 -0.074 0.000 0.994 7 E CA 1.285 57.640 56.400 -0.075 0.000 0.801 7 E CB 0.069 29.695 29.700 -0.122 0.000 0.743 7 E HN 0.166 nan 8.360 nan 0.000 0.453 8 K N -0.194 120.166 120.400 -0.067 0.000 2.211 8 K HA -0.060 4.260 4.320 0.001 0.000 0.203 8 K C 2.124 178.708 176.600 -0.028 0.000 1.050 8 K CA 0.820 57.073 56.287 -0.057 0.000 0.945 8 K CB -0.076 32.398 32.500 -0.042 0.000 0.732 8 K HN 0.146 nan 8.250 nan 0.000 0.451 9 G N 1.953 110.744 108.800 -0.016 0.000 2.453 9 G HA2 -0.232 3.728 3.960 0.001 0.000 0.215 9 G HA3 -0.232 3.728 3.960 0.001 0.000 0.215 9 G C 1.502 176.416 174.900 0.024 0.000 1.201 9 G CA 0.573 45.675 45.100 0.005 0.000 0.784 9 G HN 0.073 nan 8.290 nan 0.000 0.545 10 L N 0.240 121.477 121.223 0.023 0.000 2.013 10 L HA -0.154 4.186 4.340 0.001 0.000 0.212 10 L C 3.034 179.978 176.870 0.122 0.000 1.073 10 L CA 0.851 55.728 54.840 0.060 0.000 0.753 10 L CB -0.810 41.276 42.059 0.045 0.000 0.890 10 L HN 0.109 nan 8.230 nan 0.000 0.432 11 V N 0.071 120.012 119.914 0.045 0.000 2.220 11 V HA -0.295 3.825 4.120 0.001 0.000 0.246 11 V C 2.255 178.423 176.094 0.124 0.000 1.049 11 V CA 2.201 64.486 62.300 -0.025 0.000 1.003 11 V CB -0.720 30.942 31.823 -0.269 0.000 0.634 11 V HN 0.495 nan 8.190 nan 0.000 0.444 12 N N 0.718 119.463 118.700 0.075 0.000 2.142 12 N HA -0.120 4.621 4.740 0.001 0.000 0.186 12 N C 1.950 177.565 175.510 0.176 0.000 1.023 12 N CA 1.605 54.743 53.050 0.146 0.000 0.852 12 N CB -0.572 37.958 38.487 0.073 0.000 0.998 12 N HN 0.554 nan 8.380 nan 0.000 0.424 13 G N 1.632 110.503 108.800 0.119 0.000 2.469 13 G HA2 -0.228 3.733 3.960 0.001 0.000 0.220 13 G HA3 -0.228 3.733 3.960 0.001 0.000 0.220 13 G C 1.593 176.553 174.900 0.099 0.000 1.136 13 G CA 0.569 45.724 45.100 0.091 0.000 0.759 13 G HN 0.232 nan 8.290 nan 0.000 0.562 14 L N -1.276 120.054 121.223 0.178 0.000 2.162 14 L HA 0.301 4.641 4.340 0.001 0.000 0.205 14 L C 2.287 179.274 176.870 0.196 0.000 1.086 14 L CA 0.864 55.785 54.840 0.135 0.000 0.778 14 L CB -0.322 41.919 42.059 0.303 0.000 0.928 14 L HN 0.438 nan 8.230 nan 0.000 0.446 15 W N 0.063 121.457 121.300 0.157 0.000 2.467 15 W HA -0.048 4.613 4.660 0.001 0.000 0.275 15 W C 1.878 178.463 176.519 0.110 0.000 1.239 15 W CA 0.965 58.422 57.345 0.186 0.000 1.266 15 W CB -0.087 29.496 29.460 0.205 0.000 1.112 15 W HN 0.363 nan 8.180 nan 0.000 0.576 16 G N 0.770 109.677 108.800 0.178 0.000 2.448 16 G HA2 -0.278 3.683 3.960 0.001 0.000 0.219 16 G HA3 -0.278 3.683 3.960 0.001 0.000 0.219 16 G C 1.551 176.444 174.900 -0.012 0.000 1.127 16 G CA 0.687 45.829 45.100 0.071 0.000 0.766 16 G HN 0.213 nan 8.290 nan 0.000 0.552 17 K N -0.245 120.131 120.400 -0.041 0.000 2.243 17 K HA 0.125 4.445 4.320 0.001 0.000 0.201 17 K C 0.551 177.145 176.600 -0.010 0.000 1.051 17 K CA -0.173 56.086 56.287 -0.046 0.000 0.970 17 K CB 0.254 32.673 32.500 -0.135 0.000 0.755 17 K HN 0.136 nan 8.250 nan 0.000 0.465 18 V N 3.606 123.451 119.914 -0.114 0.000 2.485 18 V HA -0.069 4.051 4.120 0.001 0.000 0.287 18 V C 0.312 176.279 176.094 -0.212 0.000 1.022 18 V CA -0.196 62.005 62.300 -0.164 0.000 1.067 18 V CB 0.315 31.768 31.823 -0.618 0.000 0.967 18 V HN 0.254 nan 8.190 nan 0.000 0.479 19 N N 5.576 124.208 118.700 -0.113 0.000 2.549 19 N HA 0.047 4.788 4.740 0.001 0.000 0.267 19 N C 0.911 176.334 175.510 -0.146 0.000 1.182 19 N CA 0.113 53.102 53.050 -0.102 0.000 1.019 19 N CB 0.828 39.290 38.487 -0.042 0.000 1.380 19 N HN 0.396 nan 8.380 nan 0.000 0.505 20 V N 2.159 121.979 119.914 -0.158 0.000 2.428 20 V HA -0.342 3.779 4.120 0.001 0.000 0.255 20 V C 1.362 177.412 176.094 -0.073 0.000 1.080 20 V CA 1.989 64.216 62.300 -0.122 0.000 1.083 20 V CB -0.521 31.272 31.823 -0.049 0.000 0.665 20 V HN 0.593 nan 8.190 nan 0.000 0.461 21 D N 0.202 120.566 120.400 -0.060 0.000 2.127 21 D HA -0.216 4.424 4.640 0.001 0.000 0.206 21 D C 2.179 178.440 176.300 -0.064 0.000 0.989 21 D CA 1.805 55.777 54.000 -0.046 0.000 0.877 21 D CB -0.662 40.117 40.800 -0.035 0.000 1.042 21 D HN 0.762 nan 8.370 nan 0.000 0.455 22 E N 0.824 120.982 120.200 -0.069 0.000 2.130 22 E HA -0.174 4.176 4.350 0.001 0.000 0.196 22 E C 2.058 178.577 176.600 -0.134 0.000 0.998 22 E CA 1.329 57.684 56.400 -0.076 0.000 0.806 22 E CB -0.378 29.302 29.700 -0.035 0.000 0.738 22 E HN 0.112 nan 8.360 nan 0.000 0.459 23 V N 1.491 121.283 119.914 -0.204 0.000 2.427 23 V HA -0.156 3.964 4.120 0.001 0.000 0.248 23 V C 2.504 178.491 176.094 -0.177 0.000 1.051 23 V CA 1.812 63.937 62.300 -0.292 0.000 1.048 23 V CB -0.927 30.676 31.823 -0.366 0.000 0.666 23 V HN 0.551 nan 8.190 nan 0.000 0.456 24 G N 0.574 109.309 108.800 -0.109 0.000 2.511 24 G HA2 -0.175 3.785 3.960 0.001 0.000 0.216 24 G HA3 -0.175 3.785 3.960 0.001 0.000 0.216 24 G C 1.560 176.425 174.900 -0.058 0.000 1.218 24 G CA 0.805 45.870 45.100 -0.057 0.000 0.788 24 G HN 0.599 nan 8.290 nan 0.000 0.560 25 G N -0.359 108.406 108.800 -0.059 0.000 2.653 25 G HA2 0.098 4.059 3.960 0.001 0.000 0.212 25 G HA3 0.098 4.059 3.960 0.001 0.000 0.212 25 G C 1.383 176.236 174.900 -0.079 0.000 1.138 25 G CA 0.869 45.935 45.100 -0.057 0.000 0.782 25 G HN 0.536 nan 8.290 nan 0.000 0.535 26 E N -0.583 119.555 120.200 -0.104 0.000 2.306 26 E HA 0.223 4.574 4.350 0.001 0.000 0.201 26 E C 2.798 179.322 176.600 -0.127 0.000 0.874 26 E CA 0.331 56.655 56.400 -0.126 0.000 0.972 26 E CB 0.137 29.743 29.700 -0.157 0.000 0.957 26 E HN 0.270 nan 8.360 nan 0.000 0.492 27 A N 1.660 124.404 122.820 -0.126 0.000 1.859 27 A HA -0.222 4.098 4.320 0.001 0.000 0.217 27 A C 2.171 179.709 177.584 -0.077 0.000 1.198 27 A CA 1.388 53.363 52.037 -0.104 0.000 0.629 27 A CB -0.822 18.119 19.000 -0.099 0.000 0.830 27 A HN 0.216 nan 8.150 nan 0.000 0.446 28 L N -0.349 120.836 121.223 -0.063 0.000 2.046 28 L HA -0.060 4.281 4.340 0.001 0.000 0.208 28 L C 2.594 179.409 176.870 -0.093 0.000 1.077 28 L CA 1.967 56.771 54.840 -0.061 0.000 0.747 28 L CB -0.691 41.358 42.059 -0.017 0.000 0.896 28 L HN 0.404 nan 8.230 nan 0.000 0.432 29 G N -1.008 107.740 108.800 -0.087 0.000 2.440 29 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 29 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 29 G C 1.734 176.574 174.900 -0.100 0.000 1.154 29 G CA 0.871 45.917 45.100 -0.090 0.000 0.767 29 G HN 0.348 nan 8.290 nan 0.000 0.552 30 R N -0.687 119.748 120.500 -0.109 0.000 2.073 30 R HA 0.099 4.439 4.340 0.001 0.000 0.229 30 R C 2.464 178.692 176.300 -0.120 0.000 1.120 30 R CA 0.773 56.799 56.100 -0.123 0.000 0.967 30 R CB -0.604 29.616 30.300 -0.134 0.000 0.862 30 R HN 0.331 nan 8.270 nan 0.000 0.436 31 L N 1.489 122.669 121.223 -0.073 0.000 2.064 31 L HA -0.250 4.090 4.340 0.001 0.000 0.216 31 L C 1.907 178.740 176.870 -0.061 0.000 1.077 31 L CA 1.806 56.639 54.840 -0.012 0.000 0.766 31 L CB -0.390 41.667 42.059 -0.004 0.000 0.890 31 L HN 0.171 nan 8.230 nan 0.000 0.435 32 L N -2.225 118.940 121.223 -0.096 0.000 2.056 32 L HA -0.180 4.160 4.340 0.001 0.000 0.207 32 L C 2.293 179.111 176.870 -0.086 0.000 1.078 32 L CA 1.087 55.875 54.840 -0.086 0.000 0.749 32 L CB -0.515 41.492 42.059 -0.086 0.000 0.901 32 L HN 0.139 nan 8.230 nan 0.000 0.433 33 V N -1.332 118.519 119.914 -0.105 0.000 2.302 33 V HA -0.171 3.949 4.120 0.001 0.000 0.243 33 V C 2.339 178.335 176.094 -0.164 0.000 1.036 33 V CA 1.115 63.351 62.300 -0.106 0.000 1.020 33 V CB -0.132 31.632 31.823 -0.099 0.000 0.657 33 V HN 0.142 nan 8.190 nan 0.000 0.453 34 V N -1.164 118.587 119.914 -0.272 0.000 2.469 34 V HA -0.184 3.936 4.120 0.001 0.000 0.251 34 V C 0.684 176.370 176.094 -0.680 0.000 1.064 34 V CA 1.608 63.605 62.300 -0.504 0.000 1.066 34 V CB -0.596 30.841 31.823 -0.643 0.000 0.667 34 V HN 0.656 nan 8.190 nan 0.000 0.461 35 Y N -1.021 119.141 120.300 -0.229 0.000 2.592 35 Y HA 0.384 4.935 4.550 0.001 0.000 0.354 35 Y C -2.014 173.598 175.900 -0.480 0.000 1.063 35 Y CA -2.885 54.928 58.100 -0.478 0.000 1.205 35 Y CB 0.667 38.586 38.460 -0.902 0.000 1.106 35 Y HN 0.170 nan 8.280 nan 0.000 0.649 36 P HA -0.112 nan 4.420 nan 0.000 0.225 36 P C 1.513 178.863 177.300 0.084 0.000 1.156 36 P CA 0.935 64.039 63.100 0.006 0.000 0.787 36 P CB -0.043 31.691 31.700 0.057 0.000 0.802 37 W N 1.560 122.953 121.300 0.155 0.000 2.359 37 W HA -0.181 4.479 4.660 0.001 0.000 0.275 37 W C 1.262 177.901 176.519 0.200 0.000 1.217 37 W CA 1.931 59.359 57.345 0.138 0.000 1.196 37 W CB -2.483 27.052 29.460 0.124 0.000 1.129 37 W HN -0.011 nan 8.180 nan 0.000 0.566 38 T N -1.851 112.592 114.554 -0.185 0.000 3.085 38 T HA -0.083 4.267 4.350 0.001 0.000 0.263 38 T C 1.502 176.437 174.700 0.393 0.000 1.127 38 T CA 1.206 63.388 62.100 0.137 0.000 1.103 38 T CB -0.522 68.298 68.868 -0.079 0.000 0.921 38 T HN 0.487 nan 8.240 nan 0.000 0.510 39 Q N 1.173 121.109 119.800 0.227 0.000 2.368 39 Q HA -0.114 4.226 4.340 0.001 0.000 0.210 39 Q C 2.517 178.628 176.000 0.185 0.000 0.982 39 Q CA 1.204 57.147 55.803 0.234 0.000 0.884 39 Q CB -0.287 28.529 28.738 0.130 0.000 0.933 39 Q HN 0.762 nan 8.270 nan 0.000 0.460 40 R N -0.322 120.222 120.500 0.073 0.000 2.092 40 R HA -0.108 4.233 4.340 0.001 0.000 0.231 40 R C 1.262 177.390 176.300 -0.288 0.000 1.119 40 R CA 1.362 57.369 56.100 -0.156 0.000 0.970 40 R CB -0.597 29.523 30.300 -0.300 0.000 0.864 40 R HN 0.168 nan 8.270 nan 0.000 0.440 41 F N 0.163 120.035 119.950 -0.129 0.000 2.771 41 F HA 0.124 4.651 4.527 0.000 0.000 0.299 41 F C 0.596 175.874 175.800 -0.870 0.000 1.177 41 F CA 0.519 58.228 58.000 -0.484 0.000 1.450 41 F CB 0.118 38.743 39.000 -0.625 0.000 1.114 41 F HN -0.077 nan 8.300 nan 0.000 0.587 42 F N -1.304 118.576 119.950 -0.116 0.000 2.775 42 F HA 0.209 4.736 4.527 0.001 0.000 0.313 42 F C 1.468 177.119 175.800 -0.247 0.000 1.121 42 F CA -0.605 57.157 58.000 -0.398 0.000 1.206 42 F CB -0.439 38.266 39.000 -0.492 0.000 1.052 42 F HN -0.138 nan 8.300 nan 0.000 0.524 43 E N 0.634 120.815 120.200 -0.031 0.000 2.219 43 E HA -0.189 4.162 4.350 0.001 0.000 0.198 43 E C 1.551 178.188 176.600 0.061 0.000 0.998 43 E CA 1.550 57.963 56.400 0.021 0.000 0.818 43 E CB -0.001 29.687 29.700 -0.020 0.000 0.741 43 E HN 0.276 nan 8.360 nan 0.000 0.477 44 S N -0.246 115.481 115.700 0.045 0.000 2.815 44 S HA 0.086 4.556 4.470 0.001 0.000 0.254 44 S C 0.303 175.108 174.600 0.341 0.000 1.197 44 S CA -0.342 57.933 58.200 0.125 0.000 1.216 44 S CB -0.012 63.235 63.200 0.078 0.000 0.871 44 S HN 0.068 nan 8.310 nan 0.000 0.473 45 F N 1.621 121.611 119.950 0.066 0.000 2.688 45 F HA 0.468 4.996 4.527 0.001 0.000 0.310 45 F C 1.543 177.366 175.800 0.037 0.000 1.098 45 F CA -0.621 57.416 58.000 0.061 0.000 1.228 45 F CB 0.322 39.373 39.000 0.084 0.000 1.042 45 F HN 0.575 nan 8.300 nan 0.000 0.557 46 G N 0.677 109.592 108.800 0.192 0.000 2.512 46 G HA2 -0.254 3.707 3.960 0.001 0.000 0.240 46 G HA3 -0.254 3.707 3.960 0.001 0.000 0.240 46 G C -0.663 174.294 174.900 0.095 0.000 1.246 46 G CA -0.279 44.882 45.100 0.101 0.000 0.919 46 G HN 0.157 nan 8.290 nan 0.000 0.577 47 D N 0.462 120.897 120.400 0.058 0.000 2.317 47 D HA 0.511 5.151 4.640 0.001 0.000 0.252 47 D C 0.474 176.804 176.300 0.051 0.000 1.174 47 D CA -0.179 53.848 54.000 0.046 0.000 0.866 47 D CB 1.048 41.863 40.800 0.025 0.000 1.127 47 D HN 0.341 nan 8.370 nan 0.000 0.467 48 L N 3.369 124.625 121.223 0.055 0.000 3.393 48 L HA 0.157 4.497 4.340 0.001 0.000 0.319 48 L C 1.292 178.185 176.870 0.037 0.000 1.309 48 L CA 0.092 54.964 54.840 0.055 0.000 0.962 48 L CB 0.164 42.275 42.059 0.088 0.000 1.391 48 L HN 0.395 nan 8.230 nan 0.000 0.607 49 S N -1.373 114.343 115.700 0.027 0.000 2.503 49 S HA 0.214 4.684 4.470 0.001 0.000 0.215 49 S C 0.730 175.338 174.600 0.014 0.000 1.003 49 S CA 0.509 58.723 58.200 0.023 0.000 0.910 49 S CB 0.247 63.460 63.200 0.022 0.000 0.790 49 S HN 0.470 nan 8.310 nan 0.000 0.514 50 S N -0.389 115.316 115.700 0.007 0.000 2.541 50 S HA 0.761 5.232 4.470 0.001 0.000 0.280 50 S C 0.960 175.554 174.600 -0.010 0.000 1.112 50 S CA -0.145 58.055 58.200 -0.001 0.000 0.925 50 S CB 1.441 64.640 63.200 -0.003 0.000 1.067 50 S HN 0.245 nan 8.310 nan 0.000 0.479 51 A N 2.728 125.538 122.820 -0.018 0.000 1.929 51 A HA -0.248 4.073 4.320 0.001 0.000 0.221 51 A C 1.644 179.209 177.584 -0.030 0.000 1.211 51 A CA 2.751 54.770 52.037 -0.030 0.000 0.657 51 A CB -1.601 17.376 19.000 -0.037 0.000 0.827 51 A HN 0.933 nan 8.150 nan 0.000 0.462 52 D N -0.030 120.355 120.400 -0.025 0.000 2.127 52 D HA -0.129 4.511 4.640 0.001 0.000 0.190 52 D C 2.181 178.467 176.300 -0.024 0.000 1.000 52 D CA 2.046 56.031 54.000 -0.025 0.000 0.839 52 D CB -0.743 40.046 40.800 -0.019 0.000 0.955 52 D HN 0.518 nan 8.370 nan 0.000 0.446 53 A N 0.019 122.829 122.820 -0.017 0.000 1.969 53 A HA -0.096 4.224 4.320 0.001 0.000 0.218 53 A C 2.351 179.926 177.584 -0.016 0.000 1.169 53 A CA 0.843 52.873 52.037 -0.013 0.000 0.635 53 A CB -0.687 18.311 19.000 -0.004 0.000 0.810 53 A HN 0.199 nan 8.150 nan 0.000 0.445 54 I N -1.467 119.093 120.570 -0.016 0.000 2.113 54 I HA -0.271 3.900 4.170 0.001 0.000 0.238 54 I C 2.537 178.632 176.117 -0.037 0.000 1.070 54 I CA 1.433 62.721 61.300 -0.019 0.000 1.332 54 I CB -0.319 37.668 38.000 -0.022 0.000 1.044 54 I HN 0.198 nan 8.210 nan 0.000 0.402 55 M N 0.633 120.205 119.600 -0.046 0.000 2.192 55 M HA -0.210 4.270 4.480 0.001 0.000 0.259 55 M C 2.266 178.534 176.300 -0.052 0.000 1.071 55 M CA 2.011 57.278 55.300 -0.056 0.000 1.082 55 M CB -1.041 31.524 32.600 -0.058 0.000 1.373 55 M HN 0.426 nan 8.290 nan 0.000 0.408 56 S N -2.244 113.429 115.700 -0.044 0.000 2.540 56 S HA 0.116 4.587 4.470 0.001 0.000 0.218 56 S C 0.566 175.138 174.600 -0.047 0.000 0.977 56 S CA -0.583 57.592 58.200 -0.043 0.000 0.918 56 S CB -0.732 62.447 63.200 -0.035 0.000 0.806 56 S HN 0.533 nan 8.310 nan 0.000 0.496 57 N N 1.237 119.906 118.700 -0.051 0.000 2.452 57 N HA 0.380 5.120 4.740 0.001 0.000 0.266 57 N C 1.279 176.726 175.510 -0.104 0.000 1.209 57 N CA 0.355 53.365 53.050 -0.067 0.000 0.929 57 N CB 0.715 39.170 38.487 -0.054 0.000 1.063 57 N HN 0.277 nan 8.380 nan 0.000 0.472 58 A N 4.509 127.266 122.820 -0.105 0.000 1.892 58 A HA -0.204 4.116 4.320 0.001 0.000 0.218 58 A C 1.931 179.402 177.584 -0.189 0.000 1.188 58 A CA 1.433 53.401 52.037 -0.116 0.000 0.631 58 A CB -0.339 18.608 19.000 -0.088 0.000 0.822 58 A HN 0.818 nan 8.150 nan 0.000 0.447 59 K N -0.697 119.515 120.400 -0.314 0.000 2.365 59 K HA 0.066 4.386 4.320 0.001 0.000 0.199 59 K C 1.718 177.828 176.600 -0.817 0.000 1.045 59 K CA 0.757 56.680 56.287 -0.607 0.000 0.962 59 K CB -0.090 31.895 32.500 -0.859 0.000 0.759 59 K HN 0.321 nan 8.250 nan 0.000 0.469 60 V N 1.525 121.160 119.914 -0.466 0.000 2.379 60 V HA -0.229 3.891 4.120 0.001 0.000 0.245 60 V C 1.875 177.938 176.094 -0.051 0.000 1.044 60 V CA 1.662 63.869 62.300 -0.155 0.000 1.036 60 V CB -0.205 31.582 31.823 -0.060 0.000 0.664 60 V HN 0.271 nan 8.190 nan 0.000 0.453 61 K N 0.331 120.681 120.400 -0.083 0.000 2.097 61 K HA -0.092 4.229 4.320 0.001 0.000 0.205 61 K C 2.268 178.855 176.600 -0.023 0.000 1.050 61 K CA 1.424 57.682 56.287 -0.048 0.000 0.938 61 K CB -0.380 32.085 32.500 -0.058 0.000 0.718 61 K HN 0.462 nan 8.250 nan 0.000 0.442 62 A N 0.927 123.721 122.820 -0.042 0.000 1.898 62 A HA -0.205 4.115 4.320 0.001 0.000 0.216 62 A C 1.921 179.556 177.584 0.084 0.000 1.181 62 A CA 1.616 53.653 52.037 -0.000 0.000 0.620 62 A CB -0.679 18.304 19.000 -0.029 0.000 0.819 62 A HN 0.313 nan 8.150 nan 0.000 0.442 63 H N -0.258 118.832 119.070 0.033 0.000 2.353 63 H HA -0.006 4.550 4.556 0.000 0.000 0.300 63 H C 2.221 177.620 175.328 0.118 0.000 1.090 63 H CA 1.581 57.729 56.048 0.166 0.000 1.327 63 H CB -0.588 29.398 29.762 0.375 0.000 1.383 63 H HN 0.367 nan 8.280 nan 0.000 0.508 64 G N 0.674 109.533 108.800 0.098 0.000 2.599 64 G HA2 -0.390 3.570 3.960 0.001 0.000 0.219 64 G HA3 -0.390 3.570 3.960 0.001 0.000 0.219 64 G C 1.669 176.570 174.900 0.002 0.000 1.193 64 G CA 1.353 46.466 45.100 0.023 0.000 0.778 64 G HN 0.411 nan 8.290 nan 0.000 0.589 65 K N 0.281 120.685 120.400 0.008 0.000 2.063 65 K HA -0.078 4.242 4.320 0.001 0.000 0.208 65 K C 2.632 179.249 176.600 0.028 0.000 1.048 65 K CA 1.366 57.665 56.287 0.020 0.000 0.928 65 K CB -0.148 32.362 32.500 0.017 0.000 0.713 65 K HN 0.207 nan 8.250 nan 0.000 0.442 66 K N 0.560 120.955 120.400 -0.008 0.000 2.026 66 K HA -0.133 4.187 4.320 0.001 0.000 0.208 66 K C 2.142 178.740 176.600 -0.003 0.000 1.048 66 K CA 1.539 57.814 56.287 -0.020 0.000 0.929 66 K CB -0.268 32.185 32.500 -0.079 0.000 0.713 66 K HN -0.020 nan 8.250 nan 0.000 0.439 67 V N 1.664 121.540 119.914 -0.064 0.000 2.287 67 V HA -0.253 3.868 4.120 0.001 0.000 0.248 67 V C 2.327 178.513 176.094 0.153 0.000 1.053 67 V CA 1.572 63.889 62.300 0.028 0.000 1.027 67 V CB -0.421 31.405 31.823 0.006 0.000 0.646 67 V HN 0.222 nan 8.190 nan 0.000 0.447 68 L N 0.272 121.581 121.223 0.144 0.000 2.156 68 L HA -0.065 4.275 4.340 0.001 0.000 0.208 68 L C 2.278 179.358 176.870 0.350 0.000 1.095 68 L CA 1.519 56.518 54.840 0.265 0.000 0.770 68 L CB -0.566 41.605 42.059 0.187 0.000 0.914 68 L HN 0.331 nan 8.230 nan 0.000 0.439 69 N N -1.482 117.352 118.700 0.222 0.000 2.270 69 N HA -0.148 4.592 4.740 0.001 0.000 0.181 69 N C 2.011 177.624 175.510 0.172 0.000 1.016 69 N CA 1.215 54.381 53.050 0.194 0.000 0.870 69 N CB -0.158 38.398 38.487 0.114 0.000 0.979 69 N HN 0.277 nan 8.380 nan 0.000 0.431 70 S N 0.333 116.143 115.700 0.184 0.000 2.359 70 S HA -0.125 4.346 4.470 0.001 0.000 0.224 70 S C 1.814 176.572 174.600 0.264 0.000 1.035 70 S CA 0.883 59.197 58.200 0.191 0.000 1.018 70 S CB -0.382 62.992 63.200 0.289 0.000 0.876 70 S HN 0.261 nan 8.310 nan 0.000 0.448 71 F N 1.912 121.979 119.950 0.196 0.000 2.102 71 F HA -0.047 4.480 4.527 0.000 0.000 0.298 71 F C 2.745 178.562 175.800 0.029 0.000 1.105 71 F CA 1.696 59.784 58.000 0.147 0.000 1.239 71 F CB -0.825 38.258 39.000 0.137 0.000 0.991 71 F HN 0.175 nan 8.300 nan 0.000 0.474 72 S N 0.038 115.927 115.700 0.314 0.000 2.372 72 S HA -0.267 4.203 4.470 0.001 0.000 0.227 72 S C 1.629 176.234 174.600 0.008 0.000 1.044 72 S CA 1.792 60.128 58.200 0.227 0.000 1.050 72 S CB -0.525 62.891 63.200 0.359 0.000 0.901 72 S HN 0.419 nan 8.310 nan 0.000 0.447 73 D N 0.697 121.079 120.400 -0.031 0.000 2.178 73 D HA 0.008 4.648 4.640 0.001 0.000 0.202 73 D C 2.135 178.289 176.300 -0.245 0.000 0.974 73 D CA 1.019 54.936 54.000 -0.137 0.000 0.841 73 D CB -0.867 39.828 40.800 -0.176 0.000 0.953 73 D HN 0.450 nan 8.370 nan 0.000 0.478 74 G N 1.114 109.736 108.800 -0.297 0.000 2.476 74 G HA2 -0.246 3.714 3.960 0.001 0.000 0.218 74 G HA3 -0.246 3.714 3.960 0.001 0.000 0.218 74 G C 1.732 176.467 174.900 -0.275 0.000 1.164 74 G CA 0.627 45.552 45.100 -0.291 0.000 0.768 74 G HN 0.292 nan 8.290 nan 0.000 0.560 75 L N 0.450 121.484 121.223 -0.315 0.000 2.083 75 L HA -0.058 4.282 4.340 0.001 0.000 0.209 75 L C 2.546 179.325 176.870 -0.153 0.000 1.083 75 L CA 1.177 55.859 54.840 -0.265 0.000 0.752 75 L CB -0.363 41.497 42.059 -0.331 0.000 0.899 75 L HN 0.117 nan 8.230 nan 0.000 0.433 76 K N 0.327 120.653 120.400 -0.124 0.000 2.574 76 K HA -0.034 4.286 4.320 0.001 0.000 0.193 76 K C 0.426 176.963 176.600 -0.104 0.000 1.035 76 K CA 0.666 56.900 56.287 -0.088 0.000 0.982 76 K CB -0.237 32.221 32.500 -0.070 0.000 0.795 76 K HN 0.479 nan 8.250 nan 0.000 0.491 77 N N 0.633 119.252 118.700 -0.136 0.000 2.110 77 N HA 0.014 4.754 4.740 0.001 0.000 0.230 77 N C 1.362 176.785 175.510 -0.145 0.000 1.353 77 N CA 0.024 52.990 53.050 -0.141 0.000 0.807 77 N CB 0.591 38.970 38.487 -0.181 0.000 1.244 77 N HN 0.026 nan 8.380 nan 0.000 0.504 78 I N 0.953 121.446 120.570 -0.128 0.000 2.182 78 I HA -0.317 3.853 4.170 0.001 0.000 0.248 78 I C 1.450 177.467 176.117 -0.166 0.000 1.073 78 I CA 1.955 63.181 61.300 -0.123 0.000 1.335 78 I CB -1.731 36.303 38.000 0.056 0.000 1.031 78 I HN -0.038 nan 8.210 nan 0.000 0.420 79 D N 0.909 121.263 120.400 -0.077 0.000 2.311 79 D HA -0.170 4.471 4.640 0.001 0.000 0.212 79 D C 0.534 176.760 176.300 -0.123 0.000 0.972 79 D CA 1.424 55.386 54.000 -0.064 0.000 0.887 79 D CB -0.530 40.252 40.800 -0.031 0.000 0.915 79 D HN 0.709 nan 8.370 nan 0.000 0.497 80 D N -1.239 119.065 120.400 -0.159 0.000 2.337 80 D HA 0.181 4.822 4.640 0.001 0.000 0.238 80 D C 0.184 176.378 176.300 -0.176 0.000 1.331 80 D CA -0.393 53.510 54.000 -0.161 0.000 0.967 80 D CB 0.319 41.049 40.800 -0.116 0.000 1.382 80 D HN 0.001 nan 8.370 nan 0.000 0.549 81 L N 2.180 123.278 121.223 -0.209 0.000 2.408 81 L HA 0.234 4.574 4.340 0.001 0.000 0.215 81 L C 2.220 179.074 176.870 -0.027 0.000 1.081 81 L CA 0.062 54.830 54.840 -0.120 0.000 0.840 81 L CB -0.025 41.931 42.059 -0.171 0.000 1.002 81 L HN 0.234 nan 8.230 nan 0.000 0.468 82 K N 0.649 120.972 120.400 -0.127 0.000 2.152 82 K HA -0.136 4.184 4.320 0.001 0.000 0.206 82 K C 2.099 178.652 176.600 -0.079 0.000 1.048 82 K CA 1.372 57.574 56.287 -0.142 0.000 0.933 82 K CB -0.417 31.879 32.500 -0.339 0.000 0.721 82 K HN 0.408 nan 8.250 nan 0.000 0.447 83 G N 1.303 110.043 108.800 -0.101 0.000 2.453 83 G HA2 -0.263 3.697 3.960 0.001 0.000 0.215 83 G HA3 -0.263 3.697 3.960 0.001 0.000 0.215 83 G C 1.626 176.455 174.900 -0.118 0.000 1.201 83 G CA 0.917 45.961 45.100 -0.094 0.000 0.784 83 G HN 0.359 nan 8.290 nan 0.000 0.545 84 A N -0.386 122.320 122.820 -0.190 0.000 2.070 84 A HA 0.239 4.559 4.320 0.001 0.000 0.220 84 A C 1.723 179.002 177.584 -0.509 0.000 1.159 84 A CA 1.013 52.821 52.037 -0.382 0.000 0.656 84 A CB -0.324 18.348 19.000 -0.547 0.000 0.800 84 A HN 0.344 nan 8.150 nan 0.000 0.453 85 F N -1.655 118.244 119.950 -0.085 0.000 2.661 85 F HA 0.410 4.937 4.527 0.000 0.000 0.306 85 F C 2.091 177.884 175.800 -0.013 0.000 1.094 85 F CA -0.062 57.902 58.000 -0.060 0.000 1.254 85 F CB 0.012 38.953 39.000 -0.098 0.000 1.040 85 F HN 0.189 nan 8.300 nan 0.000 0.562 86 A N 0.403 123.288 122.820 0.108 0.000 1.940 86 A HA -0.214 4.106 4.320 0.001 0.000 0.219 86 A C 2.263 179.906 177.584 0.098 0.000 1.176 86 A CA 1.753 53.852 52.037 0.103 0.000 0.631 86 A CB -0.368 18.666 19.000 0.055 0.000 0.814 86 A HN 0.311 nan 8.150 nan 0.000 0.446 87 K N -0.790 119.652 120.400 0.069 0.000 2.155 87 K HA 0.151 4.471 4.320 0.001 0.000 0.203 87 K C 1.728 178.392 176.600 0.107 0.000 1.052 87 K CA 0.725 57.051 56.287 0.064 0.000 0.948 87 K CB -0.201 32.318 32.500 0.031 0.000 0.728 87 K HN 0.457 nan 8.250 nan 0.000 0.448 88 L N 0.165 121.485 121.223 0.162 0.000 2.217 88 L HA -0.137 4.203 4.340 0.001 0.000 0.211 88 L C 2.425 179.484 176.870 0.316 0.000 1.107 88 L CA 0.708 55.705 54.840 0.261 0.000 0.783 88 L CB -0.247 42.015 42.059 0.338 0.000 0.919 88 L HN 0.187 nan 8.230 nan 0.000 0.442 89 S N 0.066 115.906 115.700 0.233 0.000 2.355 89 S HA -0.201 4.269 4.470 0.001 0.000 0.222 89 S C 1.807 176.496 174.600 0.150 0.000 1.031 89 S CA 1.488 59.835 58.200 0.245 0.000 0.993 89 S CB -0.046 63.305 63.200 0.252 0.000 0.859 89 S HN 0.471 nan 8.310 nan 0.000 0.453 90 E N 0.493 120.751 120.200 0.096 0.000 2.153 90 E HA -0.121 4.229 4.350 0.001 0.000 0.194 90 E C 2.061 178.667 176.600 0.009 0.000 0.988 90 E CA 1.069 57.486 56.400 0.028 0.000 0.811 90 E CB -0.260 29.461 29.700 0.035 0.000 0.746 90 E HN 0.431 nan 8.360 nan 0.000 0.466 91 L N 0.496 121.748 121.223 0.049 0.000 1.976 91 L HA -0.217 4.124 4.340 0.001 0.000 0.209 91 L C 2.074 178.911 176.870 -0.055 0.000 1.071 91 L CA 1.978 56.807 54.840 -0.019 0.000 0.746 91 L CB -0.248 41.793 42.059 -0.030 0.000 0.890 91 L HN 0.084 nan 8.230 nan 0.000 0.432 92 H N -2.197 116.903 119.070 0.050 0.000 2.491 92 H HA -0.148 4.408 4.556 0.000 0.000 0.290 92 H C 2.175 177.536 175.328 0.055 0.000 1.050 92 H CA 1.428 57.549 56.048 0.122 0.000 1.309 92 H CB -0.314 29.649 29.762 0.336 0.000 1.392 92 H HN 0.539 nan 8.280 nan 0.000 0.554 93 C N 0.218 119.460 119.300 -0.095 0.000 2.739 93 C HA -0.074 4.386 4.460 0.001 0.000 0.285 93 C C 2.271 177.188 174.990 -0.120 0.000 1.301 93 C CA 0.845 59.604 59.018 -0.432 0.000 1.700 93 C CB -0.393 26.689 27.740 -1.096 0.000 2.147 93 C HN 0.528 nan 8.230 nan 0.000 0.510 94 D N 0.236 120.587 120.400 -0.082 0.000 2.144 94 D HA -0.082 4.558 4.640 0.001 0.000 0.200 94 D C 2.210 178.488 176.300 -0.038 0.000 0.978 94 D CA 1.019 55.038 54.000 0.032 0.000 0.833 94 D CB -0.375 40.462 40.800 0.062 0.000 0.961 94 D HN 0.544 nan 8.370 nan 0.000 0.470 95 K N 0.244 120.547 120.400 -0.162 0.000 2.121 95 K HA 0.117 4.438 4.320 0.001 0.000 0.203 95 K C 2.151 178.430 176.600 -0.534 0.000 1.041 95 K CA 0.179 56.314 56.287 -0.254 0.000 0.969 95 K CB 0.178 32.584 32.500 -0.157 0.000 0.799 95 K HN 0.115 nan 8.250 nan 0.000 0.456 96 L N -0.097 120.883 121.223 -0.404 0.000 2.307 96 L HA 0.036 4.377 4.340 0.001 0.000 0.211 96 L C -0.265 176.470 176.870 -0.225 0.000 1.099 96 L CA 0.174 54.830 54.840 -0.306 0.000 0.816 96 L CB -0.341 41.624 42.059 -0.156 0.000 0.952 96 L HN 0.279 nan 8.230 nan 0.000 0.455 97 H N -0.643 118.488 119.070 0.101 0.000 2.847 97 H HA -0.081 4.475 4.556 0.001 0.000 0.336 97 H C -0.739 174.710 175.328 0.202 0.000 1.221 97 H CA 0.019 56.145 56.048 0.130 0.000 1.162 97 H CB -2.126 27.699 29.762 0.105 0.000 1.566 97 H HN 0.040 nan 8.280 nan 0.000 0.430 98 V N 1.275 121.357 119.914 0.280 0.000 2.459 98 V HA 0.123 4.243 4.120 0.001 0.000 0.295 98 V C 0.848 176.975 176.094 0.055 0.000 1.029 98 V CA -0.806 61.563 62.300 0.115 0.000 0.874 98 V CB 2.291 34.114 31.823 -0.000 0.000 0.985 98 V HN 0.391 nan 8.190 nan 0.000 0.438 99 D N 6.526 126.889 120.400 -0.061 0.000 2.434 99 D HA 0.123 4.763 4.640 0.001 0.000 0.252 99 D C -1.560 174.413 176.300 -0.546 0.000 1.185 99 D CA -1.640 52.235 54.000 -0.209 0.000 0.886 99 D CB 1.848 42.573 40.800 -0.124 0.000 1.148 99 D HN 0.222 nan 8.370 nan 0.000 0.483 100 P HA -0.134 nan 4.420 nan 0.000 0.221 100 P C 1.011 177.835 177.300 -0.794 0.000 1.145 100 P CA 0.668 63.055 63.100 -1.188 0.000 0.795 100 P CB 0.314 31.529 31.700 -0.808 0.000 0.775 101 E N -0.393 119.537 120.200 -0.451 0.000 2.171 101 E HA -0.190 4.160 4.350 0.001 0.000 0.197 101 E C 1.483 177.944 176.600 -0.232 0.000 0.997 101 E CA 0.967 57.213 56.400 -0.256 0.000 0.810 101 E CB -0.837 28.761 29.700 -0.170 0.000 0.738 101 E HN 0.383 nan 8.360 nan 0.000 0.467 102 N N 0.107 118.609 118.700 -0.331 0.000 2.512 102 N HA -0.088 4.652 4.740 0.001 0.000 0.183 102 N C 1.463 176.929 175.510 -0.073 0.000 1.073 102 N CA 0.417 53.365 53.050 -0.170 0.000 0.911 102 N CB -0.199 38.205 38.487 -0.138 0.000 0.964 102 N HN 0.144 nan 8.380 nan 0.000 0.447 103 F N 1.541 121.445 119.950 -0.077 0.000 2.146 103 F HA 0.015 4.542 4.527 0.001 0.000 0.298 103 F C 2.456 178.227 175.800 -0.048 0.000 1.096 103 F CA 0.273 58.224 58.000 -0.081 0.000 1.275 103 F CB -0.924 38.007 39.000 -0.114 0.000 1.008 103 F HN -0.067 nan 8.300 nan 0.000 0.480 104 R N 0.572 121.144 120.500 0.119 0.000 2.159 104 R HA -0.233 4.108 4.340 0.001 0.000 0.252 104 R C 2.192 178.530 176.300 0.063 0.000 1.144 104 R CA 1.881 58.025 56.100 0.073 0.000 0.961 104 R CB -0.693 29.623 30.300 0.026 0.000 0.877 104 R HN 0.299 nan 8.270 nan 0.000 0.444 105 L N -0.455 120.774 121.223 0.010 0.000 2.056 105 L HA -0.172 4.168 4.340 0.001 0.000 0.207 105 L C 2.340 179.257 176.870 0.078 0.000 1.078 105 L CA 0.761 55.581 54.840 -0.033 0.000 0.749 105 L CB -0.404 41.485 42.059 -0.284 0.000 0.901 105 L HN 0.255 nan 8.230 nan 0.000 0.433 106 L N 0.156 121.424 121.223 0.075 0.000 2.109 106 L HA 0.013 4.354 4.340 0.001 0.000 0.207 106 L C 2.424 179.318 176.870 0.040 0.000 1.086 106 L CA 1.666 56.547 54.840 0.068 0.000 0.760 106 L CB -0.827 41.277 42.059 0.075 0.000 0.910 106 L HN 0.116 nan 8.230 nan 0.000 0.437 107 G N -0.745 108.093 108.800 0.064 0.000 2.442 107 G HA2 -0.330 3.630 3.960 0.001 0.000 0.219 107 G HA3 -0.330 3.630 3.960 0.001 0.000 0.219 107 G C 1.443 176.391 174.900 0.080 0.000 1.141 107 G CA 0.978 46.121 45.100 0.071 0.000 0.763 107 G HN 0.399 nan 8.290 nan 0.000 0.554 108 N N 0.106 118.864 118.700 0.097 0.000 2.135 108 N HA -0.066 4.674 4.740 0.001 0.000 0.186 108 N C 2.383 177.941 175.510 0.079 0.000 1.027 108 N CA 0.983 54.099 53.050 0.110 0.000 0.849 108 N CB -0.623 37.950 38.487 0.142 0.000 1.002 108 N HN 0.146 nan 8.380 nan 0.000 0.425 109 V N 1.354 121.316 119.914 0.080 0.000 2.392 109 V HA -0.186 3.934 4.120 0.001 0.000 0.249 109 V C 2.281 178.350 176.094 -0.041 0.000 1.059 109 V CA 1.117 63.429 62.300 0.019 0.000 1.051 109 V CB -0.535 31.307 31.823 0.032 0.000 0.658 109 V HN 0.252 nan 8.190 nan 0.000 0.455 110 L N -0.248 120.947 121.223 -0.046 0.000 2.131 110 L HA -0.068 4.273 4.340 0.001 0.000 0.210 110 L C 2.264 179.071 176.870 -0.105 0.000 1.092 110 L CA 1.749 56.529 54.840 -0.099 0.000 0.759 110 L CB -0.510 41.453 42.059 -0.161 0.000 0.903 110 L HN 0.113 nan 8.230 nan 0.000 0.435 111 V N -1.455 118.433 119.914 -0.044 0.000 2.379 111 V HA -0.275 3.845 4.120 0.001 0.000 0.245 111 V C 2.601 178.591 176.094 -0.174 0.000 1.044 111 V CA 1.646 63.910 62.300 -0.060 0.000 1.036 111 V CB -0.325 31.569 31.823 0.118 0.000 0.664 111 V HN 0.615 nan 8.190 nan 0.000 0.453 112 C N -0.649 118.600 119.300 -0.086 0.000 2.432 112 C HA -0.126 4.335 4.460 0.001 0.000 0.277 112 C C 2.716 177.626 174.990 -0.133 0.000 1.249 112 C CA 1.029 59.996 59.018 -0.086 0.000 1.725 112 C CB -0.793 26.925 27.740 -0.037 0.000 2.028 112 C HN 0.438 nan 8.230 nan 0.000 0.477 113 V N 1.002 120.823 119.914 -0.156 0.000 2.252 113 V HA -0.277 3.844 4.120 0.001 0.000 0.249 113 V C 2.353 178.302 176.094 -0.242 0.000 1.056 113 V CA 2.146 64.341 62.300 -0.175 0.000 1.022 113 V CB -0.785 30.896 31.823 -0.236 0.000 0.641 113 V HN 0.552 nan 8.190 nan 0.000 0.445 114 L N -0.085 120.914 121.223 -0.374 0.000 2.089 114 L HA -0.267 4.074 4.340 0.001 0.000 0.213 114 L C 2.629 179.130 176.870 -0.616 0.000 1.079 114 L CA 1.715 56.259 54.840 -0.493 0.000 0.758 114 L CB -0.720 40.931 42.059 -0.680 0.000 0.891 114 L HN 0.420 nan 8.230 nan 0.000 0.433 115 A N -1.445 120.969 122.820 -0.676 0.000 1.897 115 A HA -0.239 4.082 4.320 0.001 0.000 0.215 115 A C 2.247 179.743 177.584 -0.147 0.000 1.181 115 A CA 1.216 53.011 52.037 -0.403 0.000 0.620 115 A CB -0.843 18.041 19.000 -0.193 0.000 0.821 115 A HN 0.457 nan 8.150 nan 0.000 0.443 116 H N -0.754 118.202 119.070 -0.190 0.000 2.394 116 H HA -0.198 4.359 4.556 0.001 0.000 0.297 116 H C 1.729 176.905 175.328 -0.253 0.000 1.113 116 H CA 2.181 58.137 56.048 -0.153 0.000 1.277 116 H CB -0.134 29.581 29.762 -0.078 0.000 1.370 116 H HN 0.688 nan 8.280 nan 0.000 0.506 117 H N -1.962 116.881 119.070 -0.379 0.000 2.525 117 H HA -0.026 4.530 4.556 0.001 0.000 0.275 117 H C 0.789 175.587 175.328 -0.883 0.000 0.984 117 H CA 0.680 56.294 56.048 -0.723 0.000 1.264 117 H CB 0.368 29.465 29.762 -1.109 0.000 1.432 117 H HN 0.304 nan 8.280 nan 0.000 0.549 118 F N -0.486 119.474 119.950 0.017 0.000 2.746 118 F HA 0.259 4.786 4.527 0.000 0.000 0.320 118 F C 1.863 177.693 175.800 0.051 0.000 1.097 118 F CA 0.265 58.292 58.000 0.045 0.000 1.195 118 F CB 0.176 39.239 39.000 0.105 0.000 1.056 118 F HN 0.103 nan 8.300 nan 0.000 0.562 119 G N 1.477 110.334 108.800 0.096 0.000 2.685 119 G HA2 -0.442 3.519 3.960 0.001 0.000 0.357 119 G HA3 -0.442 3.519 3.960 0.001 0.000 0.357 119 G C 1.230 176.228 174.900 0.164 0.000 1.272 119 G CA 1.352 46.468 45.100 0.025 0.000 0.972 119 G HN 0.353 nan 8.290 nan 0.000 0.550 120 H N 1.182 120.316 119.070 0.106 0.000 2.394 120 H HA -0.075 4.481 4.556 0.001 0.000 0.297 120 H C 2.394 177.789 175.328 0.112 0.000 1.113 120 H CA 1.789 57.891 56.048 0.090 0.000 1.277 120 H CB -0.462 29.334 29.762 0.057 0.000 1.370 120 H HN 0.498 nan 8.280 nan 0.000 0.506 121 D N -0.131 120.430 120.400 0.269 0.000 2.263 121 D HA -0.128 4.512 4.640 0.001 0.000 0.208 121 D C 0.568 177.007 176.300 0.232 0.000 0.971 121 D CA 0.379 54.507 54.000 0.212 0.000 0.867 121 D CB -0.431 40.484 40.800 0.192 0.000 0.929 121 D HN 0.198 nan 8.370 nan 0.000 0.492 122 F N 3.090 123.126 119.950 0.143 0.000 2.733 122 F HA 0.074 4.601 4.527 0.000 0.000 0.344 122 F C 0.764 176.619 175.800 0.091 0.000 1.179 122 F CA -0.903 57.165 58.000 0.113 0.000 1.316 122 F CB -0.652 38.424 39.000 0.126 0.000 1.577 122 F HN -0.126 nan 8.300 nan 0.000 0.591 123 N N 1.153 119.774 118.700 -0.132 0.000 2.467 123 N HA 0.129 4.869 4.740 0.001 0.000 0.262 123 N C -2.141 173.259 175.510 -0.184 0.000 1.234 123 N CA -1.351 51.642 53.050 -0.095 0.000 0.952 123 N CB 0.721 39.186 38.487 -0.036 0.000 1.158 123 N HN 0.038 nan 8.380 nan 0.000 0.463 124 P HA -0.209 nan 4.420 nan 0.000 0.217 124 P C 1.426 178.669 177.300 -0.095 0.000 1.148 124 P CA 1.608 64.662 63.100 -0.076 0.000 0.834 124 P CB 0.197 31.879 31.700 -0.030 0.000 0.783 125 Q N -0.523 119.222 119.800 -0.091 0.000 2.096 125 Q HA -0.073 4.267 4.340 0.001 0.000 0.197 125 Q C 1.913 177.862 176.000 -0.085 0.000 0.964 125 Q CA 1.425 57.186 55.803 -0.069 0.000 0.838 125 Q CB -1.123 27.586 28.738 -0.048 0.000 0.906 125 Q HN -0.009 nan 8.270 nan 0.000 0.444 126 V N 1.055 120.881 119.914 -0.146 0.000 2.427 126 V HA -0.254 3.867 4.120 0.001 0.000 0.248 126 V C 2.427 178.416 176.094 -0.175 0.000 1.051 126 V CA 2.119 64.338 62.300 -0.135 0.000 1.048 126 V CB -0.670 31.028 31.823 -0.208 0.000 0.666 126 V HN 0.578 nan 8.190 nan 0.000 0.456 127 Q N 0.484 120.000 119.800 -0.473 0.000 2.124 127 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 127 Q C 2.119 178.141 176.000 0.036 0.000 0.977 127 Q CA 2.019 57.627 55.803 -0.325 0.000 0.850 127 Q CB -0.335 28.228 28.738 -0.292 0.000 0.901 127 Q HN 0.587 nan 8.270 nan 0.000 0.429 128 A N 0.503 123.318 122.820 -0.008 0.000 2.067 128 A HA -0.008 4.312 4.320 0.001 0.000 0.219 128 A C 2.191 179.797 177.584 0.037 0.000 1.158 128 A CA 1.357 53.409 52.037 0.024 0.000 0.661 128 A CB -0.719 18.276 19.000 -0.009 0.000 0.801 128 A HN 0.587 nan 8.150 nan 0.000 0.452 129 A N -0.882 121.972 122.820 0.056 0.000 1.854 129 A HA 0.075 4.395 4.320 0.001 0.000 0.214 129 A C 1.916 179.522 177.584 0.038 0.000 1.192 129 A CA 1.275 53.324 52.037 0.020 0.000 0.611 129 A CB -0.755 18.258 19.000 0.022 0.000 0.832 129 A HN 0.436 nan 8.150 nan 0.000 0.442 130 F N 0.534 120.536 119.950 0.087 0.000 2.126 130 F HA -0.262 4.265 4.527 0.001 0.000 0.299 130 F C 2.892 178.788 175.800 0.160 0.000 1.096 130 F CA 1.874 59.979 58.000 0.176 0.000 1.255 130 F CB -0.135 39.056 39.000 0.317 0.000 0.997 130 F HN 0.226 nan 8.300 nan 0.000 0.479 131 Q N 0.529 120.510 119.800 0.302 0.000 2.061 131 Q HA -0.235 4.105 4.340 0.001 0.000 0.204 131 Q C 2.206 178.292 176.000 0.143 0.000 0.984 131 Q CA 1.492 57.421 55.803 0.209 0.000 0.846 131 Q CB -0.654 28.178 28.738 0.156 0.000 0.902 131 Q HN 0.443 nan 8.270 nan 0.000 0.421 132 K N 0.131 120.572 120.400 0.068 0.000 2.074 132 K HA -0.140 4.181 4.320 0.001 0.000 0.209 132 K C 2.202 178.877 176.600 0.126 0.000 1.048 132 K CA 1.448 57.739 56.287 0.006 0.000 0.926 132 K CB -0.080 32.309 32.500 -0.184 0.000 0.713 132 K HN 0.029 nan 8.250 nan 0.000 0.444 133 V N 1.040 121.007 119.914 0.089 0.000 2.261 133 V HA -0.226 3.894 4.120 0.001 0.000 0.246 133 V C 2.341 178.515 176.094 0.133 0.000 1.047 133 V CA 1.969 64.333 62.300 0.107 0.000 1.015 133 V CB -0.653 31.105 31.823 -0.108 0.000 0.642 133 V HN 0.245 nan 8.190 nan 0.000 0.446 134 V N -0.707 119.344 119.914 0.229 0.000 2.759 134 V HA -0.072 4.048 4.120 0.001 0.000 0.256 134 V C 2.423 178.609 176.094 0.153 0.000 1.080 134 V CA 1.711 64.170 62.300 0.265 0.000 1.101 134 V CB -1.352 30.652 31.823 0.302 0.000 0.698 134 V HN 0.387 nan 8.190 nan 0.000 0.477 135 A N 1.322 124.228 122.820 0.143 0.000 1.929 135 A HA 0.158 4.478 4.320 0.001 0.000 0.216 135 A C 2.332 179.968 177.584 0.086 0.000 1.176 135 A CA 1.669 53.774 52.037 0.114 0.000 0.628 135 A CB -1.215 17.857 19.000 0.119 0.000 0.816 135 A HN 0.643 nan 8.150 nan 0.000 0.444 136 G N -0.764 108.099 108.800 0.104 0.000 2.396 136 G HA2 0.006 3.966 3.960 0.001 0.000 0.214 136 G HA3 0.006 3.966 3.960 0.001 0.000 0.214 136 G C 1.440 176.252 174.900 -0.146 0.000 1.166 136 G CA 1.021 46.116 45.100 -0.008 0.000 0.793 136 G HN 0.270 nan 8.290 nan 0.000 0.533 137 V N 1.620 121.425 119.914 -0.182 0.000 2.490 137 V HA -0.128 3.992 4.120 0.001 0.000 0.250 137 V C 3.269 179.125 176.094 -0.396 0.000 1.061 137 V CA 1.917 63.964 62.300 -0.423 0.000 1.064 137 V CB -0.646 30.909 31.823 -0.447 0.000 0.670 137 V HN 0.456 nan 8.190 nan 0.000 0.461 138 A N 0.515 123.245 122.820 -0.151 0.000 1.898 138 A HA -0.203 4.117 4.320 0.001 0.000 0.216 138 A C 2.014 179.606 177.584 0.014 0.000 1.181 138 A CA 2.059 54.073 52.037 -0.038 0.000 0.620 138 A CB -0.666 18.401 19.000 0.111 0.000 0.819 138 A HN 0.599 nan 8.150 nan 0.000 0.442 139 N N 0.503 119.200 118.700 -0.005 0.000 2.244 139 N HA -0.014 4.726 4.740 0.001 0.000 0.183 139 N C 1.716 177.248 175.510 0.036 0.000 1.016 139 N CA 1.458 54.527 53.050 0.032 0.000 0.866 139 N CB -0.358 38.145 38.487 0.026 0.000 0.980 139 N HN 0.476 nan 8.380 nan 0.000 0.430 140 A N 0.479 123.260 122.820 -0.065 0.000 1.897 140 A HA 0.034 4.354 4.320 0.001 0.000 0.215 140 A C 2.115 179.709 177.584 0.017 0.000 1.181 140 A CA 0.738 52.752 52.037 -0.038 0.000 0.620 140 A CB -0.686 18.274 19.000 -0.066 0.000 0.821 140 A HN 0.207 nan 8.150 nan 0.000 0.443 141 L N -0.795 120.329 121.223 -0.165 0.000 2.191 141 L HA -0.166 4.174 4.340 0.001 0.000 0.212 141 L C 2.646 179.689 176.870 0.288 0.000 1.103 141 L CA 0.968 55.719 54.840 -0.148 0.000 0.769 141 L CB -0.201 41.348 42.059 -0.849 0.000 0.908 141 L HN 0.440 nan 8.230 nan 0.000 0.438 142 A N -2.405 120.598 122.820 0.306 0.000 2.275 142 A HA -0.099 4.222 4.320 0.001 0.000 0.212 142 A C 2.006 179.779 177.584 0.315 0.000 1.201 142 A CA 0.092 52.292 52.037 0.271 0.000 0.843 142 A CB -0.628 18.406 19.000 0.057 0.000 0.873 142 A HN 0.400 nan 8.150 nan 0.000 0.492 143 H N 0.427 119.631 119.070 0.223 0.000 2.428 143 H HA 0.119 4.676 4.556 0.002 0.000 0.296 143 H C 0.773 176.222 175.328 0.202 0.000 1.062 143 H CA 1.206 57.353 56.048 0.164 0.000 1.350 143 H CB 0.235 30.056 29.762 0.099 0.000 1.403 143 H HN 0.390 nan 8.280 nan 0.000 0.533 144 K N 0.277 120.844 120.400 0.278 0.000 2.437 144 K HA 0.055 4.375 4.320 0.001 0.000 0.205 144 K C -0.651 176.082 176.600 0.222 0.000 1.026 144 K CA -0.327 56.075 56.287 0.191 0.000 1.153 144 K CB 0.349 32.954 32.500 0.175 0.000 0.863 144 K HN 0.164 nan 8.250 nan 0.000 0.502 145 Y N 1.557 121.940 120.300 0.138 0.000 2.511 145 Y HA -0.063 4.486 4.550 -0.000 0.000 0.332 145 Y C 0.938 176.909 175.900 0.119 0.000 1.177 145 Y CA 0.404 58.572 58.100 0.113 0.000 1.422 145 Y CB 0.380 38.867 38.460 0.046 0.000 1.271 145 Y HN 0.282 nan 8.280 nan 0.000 0.550 146 H N 0.000 119.127 119.070 0.096 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.078 56.048 0.050 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496