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 3gqp_1_D 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 0.000 175.774 175.800 -0.043 0.000 0.967 2 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 2 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 3 L N 1.841 123.175 121.223 0.185 0.000 2.322 3 L HA 0.475 4.800 4.340 -0.025 0.000 0.279 3 L C 0.567 177.439 176.870 0.005 0.000 1.036 3 L CA -0.143 54.742 54.840 0.074 0.000 0.807 3 L CB 1.590 43.683 42.059 0.056 0.000 1.226 3 L HN 0.297 nan 8.230 nan 0.000 0.433 4 T N -0.369 114.170 114.554 -0.025 0.000 2.849 4 T HA 0.465 4.800 4.350 -0.025 0.000 0.284 4 T C 1.146 175.825 174.700 -0.034 0.000 1.004 4 T CA -0.128 61.952 62.100 -0.034 0.000 1.021 4 T CB 1.195 70.038 68.868 -0.043 0.000 1.013 4 T HN 0.627 nan 8.240 nan 0.000 0.527 5 A N 0.194 122.996 122.820 -0.031 0.000 2.067 5 A HA 0.000 4.305 4.320 -0.025 0.000 0.219 5 A C 2.282 179.845 177.584 -0.036 0.000 1.158 5 A CA 1.048 53.067 52.037 -0.031 0.000 0.661 5 A CB -0.839 18.148 19.000 -0.023 0.000 0.801 5 A HN 0.963 nan 8.150 nan 0.000 0.452 6 E N -0.197 119.981 120.200 -0.037 0.000 2.047 6 E HA -0.201 4.134 4.350 -0.025 0.000 0.191 6 E C 1.951 178.518 176.600 -0.057 0.000 0.987 6 E CA 1.407 57.782 56.400 -0.041 0.000 0.799 6 E CB -0.125 29.552 29.700 -0.039 0.000 0.752 6 E HN 0.754 nan 8.360 nan 0.000 0.449 7 E N 0.711 120.872 120.200 -0.064 0.000 2.051 7 E HA -0.185 4.150 4.350 -0.025 0.000 0.192 7 E C 2.057 178.580 176.600 -0.127 0.000 0.991 7 E CA 1.164 57.510 56.400 -0.091 0.000 0.799 7 E CB 0.069 29.724 29.700 -0.073 0.000 0.748 7 E HN 0.116 nan 8.360 nan 0.000 0.449 8 K N -0.151 120.189 120.400 -0.100 0.000 2.057 8 K HA -0.097 4.208 4.320 -0.025 0.000 0.207 8 K C 2.256 178.802 176.600 -0.091 0.000 1.049 8 K CA 1.134 57.356 56.287 -0.108 0.000 0.931 8 K CB -0.266 32.191 32.500 -0.071 0.000 0.714 8 K HN 0.154 nan 8.250 nan 0.000 0.440 9 G N 1.767 110.531 108.800 -0.060 0.000 2.418 9 G HA2 -0.210 3.735 3.960 -0.025 0.000 0.217 9 G HA3 -0.210 3.735 3.960 -0.025 0.000 0.217 9 G C 1.532 176.412 174.900 -0.032 0.000 1.158 9 G CA 0.521 45.601 45.100 -0.034 0.000 0.771 9 G HN 0.061 nan 8.290 nan 0.000 0.545 10 L N 0.100 121.289 121.223 -0.057 0.000 1.989 10 L HA -0.117 4.208 4.340 -0.025 0.000 0.211 10 L C 2.977 179.813 176.870 -0.056 0.000 1.071 10 L CA 0.815 55.624 54.840 -0.051 0.000 0.749 10 L CB -0.831 41.182 42.059 -0.077 0.000 0.890 10 L HN 0.093 nan 8.230 nan 0.000 0.431 11 V N 0.206 119.984 119.914 -0.226 0.000 2.307 11 V HA -0.244 3.861 4.120 -0.025 0.000 0.245 11 V C 2.242 178.307 176.094 -0.047 0.000 1.045 11 V CA 1.840 63.854 62.300 -0.477 0.000 1.024 11 V CB -0.556 30.797 31.823 -0.784 0.000 0.651 11 V HN 0.482 nan 8.190 nan 0.000 0.449 12 N N 0.454 119.143 118.700 -0.019 0.000 2.300 12 N HA -0.060 4.665 4.740 -0.025 0.000 0.179 12 N C 1.854 177.461 175.510 0.161 0.000 1.016 12 N CA 1.326 54.431 53.050 0.093 0.000 0.876 12 N CB -0.508 37.996 38.487 0.028 0.000 0.979 12 N HN 0.505 nan 8.380 nan 0.000 0.432 13 G N 1.708 110.568 108.800 0.100 0.000 2.446 13 G HA2 -0.209 3.736 3.960 -0.025 0.000 0.217 13 G HA3 -0.209 3.736 3.960 -0.025 0.000 0.217 13 G C 1.610 176.572 174.900 0.102 0.000 1.168 13 G CA 0.478 45.631 45.100 0.089 0.000 0.771 13 G HN 0.302 nan 8.290 nan 0.000 0.551 14 L N -1.044 120.246 121.223 0.112 0.000 2.109 14 L HA 0.113 4.438 4.340 -0.025 0.000 0.207 14 L C 2.525 179.433 176.870 0.062 0.000 1.086 14 L CA 1.029 55.843 54.840 -0.044 0.000 0.760 14 L CB -0.214 41.791 42.059 -0.090 0.000 0.910 14 L HN 0.444 nan 8.230 nan 0.000 0.437 15 W N 0.787 122.160 121.300 0.122 0.000 2.363 15 W HA -0.156 4.488 4.660 -0.026 0.000 0.296 15 W C 1.959 178.543 176.519 0.110 0.000 1.212 15 W CA 1.495 58.928 57.345 0.147 0.000 1.260 15 W CB -0.349 29.221 29.460 0.184 0.000 1.131 15 W HN 0.382 nan 8.180 nan 0.000 0.530 16 G N 0.592 109.532 108.800 0.234 0.000 2.462 16 G HA2 -0.291 3.654 3.960 -0.025 0.000 0.220 16 G HA3 -0.291 3.654 3.960 -0.025 0.000 0.220 16 G C 1.489 176.439 174.900 0.082 0.000 1.121 16 G CA 0.827 46.010 45.100 0.139 0.000 0.758 16 G HN 0.268 nan 8.290 nan 0.000 0.559 17 K N -0.374 120.092 120.400 0.111 0.000 2.367 17 K HA 0.232 4.537 4.320 -0.025 0.000 0.194 17 K C 0.372 177.084 176.600 0.186 0.000 1.027 17 K CA -0.388 56.008 56.287 0.182 0.000 1.075 17 K CB 0.842 33.550 32.500 0.347 0.000 0.845 17 K HN 0.112 nan 8.250 nan 0.000 0.529 18 V N 3.161 123.104 119.914 0.049 0.000 2.599 18 V HA -0.084 4.021 4.120 -0.025 0.000 0.300 18 V C 0.526 176.511 176.094 -0.182 0.000 1.034 18 V CA -0.251 61.964 62.300 -0.143 0.000 1.115 18 V CB 0.391 31.846 31.823 -0.613 0.000 0.934 18 V HN 0.314 nan 8.190 nan 0.000 0.485 19 N N 4.237 122.833 118.700 -0.174 0.000 2.402 19 N HA 0.003 4.728 4.740 -0.025 0.000 0.259 19 N C 0.793 176.206 175.510 -0.162 0.000 1.167 19 N CA 0.220 53.190 53.050 -0.134 0.000 0.949 19 N CB 1.447 39.880 38.487 -0.090 0.000 1.212 19 N HN 0.590 nan 8.380 nan 0.000 0.493 20 V N 3.606 123.440 119.914 -0.132 0.000 2.626 20 V HA -0.140 3.965 4.120 -0.025 0.000 0.252 20 V C 1.115 177.165 176.094 -0.073 0.000 1.067 20 V CA 1.710 63.942 62.300 -0.114 0.000 1.081 20 V CB -0.074 31.713 31.823 -0.061 0.000 0.686 20 V HN 0.556 nan 8.190 nan 0.000 0.468 21 D N -0.617 119.747 120.400 -0.060 0.000 2.234 21 D HA -0.089 4.536 4.640 -0.025 0.000 0.205 21 D C 1.986 178.259 176.300 -0.046 0.000 0.962 21 D CA 1.195 55.170 54.000 -0.042 0.000 0.855 21 D CB 0.280 41.060 40.800 -0.033 0.000 0.951 21 D HN 0.630 nan 8.370 nan 0.000 0.500 22 E N 0.108 120.273 120.200 -0.059 0.000 2.079 22 E HA -0.028 4.307 4.350 -0.025 0.000 0.191 22 E C 2.215 178.775 176.600 -0.066 0.000 0.961 22 E CA 0.038 56.415 56.400 -0.038 0.000 0.823 22 E CB 0.494 30.193 29.700 -0.001 0.000 0.789 22 E HN -0.119 nan 8.360 nan 0.000 0.459 23 V N 0.756 120.573 119.914 -0.161 0.000 2.255 23 V HA -0.225 3.880 4.120 -0.025 0.000 0.247 23 V C 2.324 178.327 176.094 -0.152 0.000 1.051 23 V CA 2.140 64.282 62.300 -0.263 0.000 1.018 23 V CB -0.889 30.670 31.823 -0.440 0.000 0.641 23 V HN 0.461 nan 8.190 nan 0.000 0.445 24 G N -0.287 108.454 108.800 -0.099 0.000 2.418 24 G HA2 -0.155 3.790 3.960 -0.025 0.000 0.217 24 G HA3 -0.155 3.790 3.960 -0.025 0.000 0.217 24 G C 1.626 176.512 174.900 -0.023 0.000 1.158 24 G CA 0.946 46.026 45.100 -0.033 0.000 0.771 24 G HN 0.598 nan 8.290 nan 0.000 0.545 25 G N 0.551 109.333 108.800 -0.029 0.000 2.418 25 G HA2 -0.142 3.803 3.960 -0.025 0.000 0.217 25 G HA3 -0.142 3.803 3.960 -0.025 0.000 0.217 25 G C 1.621 176.511 174.900 -0.016 0.000 1.158 25 G CA 1.087 46.175 45.100 -0.019 0.000 0.771 25 G HN 0.522 nan 8.290 nan 0.000 0.545 26 E N 0.483 120.673 120.200 -0.016 0.000 2.077 26 E HA -0.034 4.301 4.350 -0.025 0.000 0.193 26 E C 2.954 179.548 176.600 -0.011 0.000 0.989 26 E CA 0.719 57.120 56.400 0.002 0.000 0.800 26 E CB -0.181 29.549 29.700 0.050 0.000 0.746 26 E HN 0.406 nan 8.360 nan 0.000 0.452 27 A N 1.210 124.014 122.820 -0.027 0.000 1.902 27 A HA -0.176 4.129 4.320 -0.025 0.000 0.217 27 A C 2.143 179.729 177.584 0.003 0.000 1.181 27 A CA 1.067 53.092 52.037 -0.019 0.000 0.623 27 A CB -0.459 18.520 19.000 -0.034 0.000 0.818 27 A HN 0.205 nan 8.150 nan 0.000 0.443 28 L N 0.008 121.232 121.223 0.002 0.000 2.044 28 L HA 0.062 4.387 4.340 -0.025 0.000 0.205 28 L C 2.451 179.298 176.870 -0.039 0.000 1.075 28 L CA 2.306 57.139 54.840 -0.013 0.000 0.747 28 L CB -1.311 40.748 42.059 -0.001 0.000 0.903 28 L HN 0.300 nan 8.230 nan 0.000 0.435 29 G N -0.699 108.085 108.800 -0.027 0.000 2.469 29 G HA2 -0.310 3.635 3.960 -0.025 0.000 0.219 29 G HA3 -0.310 3.635 3.960 -0.025 0.000 0.219 29 G C 1.794 176.676 174.900 -0.031 0.000 1.150 29 G CA 0.948 46.032 45.100 -0.026 0.000 0.763 29 G HN 0.398 nan 8.290 nan 0.000 0.561 30 R N -0.766 119.718 120.500 -0.026 0.000 2.115 30 R HA 0.093 4.418 4.340 -0.025 0.000 0.230 30 R C 2.459 178.754 176.300 -0.009 0.000 1.111 30 R CA 0.729 56.808 56.100 -0.035 0.000 0.976 30 R CB -0.385 29.893 30.300 -0.036 0.000 0.870 30 R HN 0.370 nan 8.270 nan 0.000 0.445 31 L N 1.062 122.307 121.223 0.037 0.000 1.989 31 L HA -0.174 4.151 4.340 -0.025 0.000 0.211 31 L C 1.902 178.796 176.870 0.040 0.000 1.071 31 L CA 1.734 56.643 54.840 0.114 0.000 0.749 31 L CB -0.333 41.764 42.059 0.063 0.000 0.890 31 L HN 0.123 nan 8.230 nan 0.000 0.431 32 L N -1.730 119.482 121.223 -0.020 0.000 2.083 32 L HA -0.212 4.113 4.340 -0.025 0.000 0.209 32 L C 2.337 179.173 176.870 -0.056 0.000 1.083 32 L CA 1.087 55.910 54.840 -0.030 0.000 0.752 32 L CB -0.761 41.284 42.059 -0.023 0.000 0.899 32 L HN 0.163 nan 8.230 nan 0.000 0.433 33 V N -0.971 118.899 119.914 -0.072 0.000 2.283 33 V HA -0.183 3.922 4.120 -0.025 0.000 0.243 33 V C 2.346 178.335 176.094 -0.174 0.000 1.039 33 V CA 1.403 63.646 62.300 -0.096 0.000 1.016 33 V CB -0.233 31.540 31.823 -0.083 0.000 0.650 33 V HN 0.174 nan 8.190 nan 0.000 0.449 34 V N -1.497 118.252 119.914 -0.276 0.000 2.515 34 V HA -0.134 3.971 4.120 -0.025 0.000 0.250 34 V C 0.853 176.483 176.094 -0.773 0.000 1.058 34 V CA 1.396 63.368 62.300 -0.547 0.000 1.064 34 V CB -0.641 30.737 31.823 -0.740 0.000 0.675 34 V HN 0.629 nan 8.190 nan 0.000 0.461 35 Y N -0.714 119.372 120.300 -0.356 0.000 2.658 35 Y HA 0.396 4.930 4.550 -0.026 0.000 0.362 35 Y C -1.978 173.474 175.900 -0.747 0.000 1.017 35 Y CA -2.729 54.878 58.100 -0.821 0.000 1.134 35 Y CB 0.418 38.269 38.460 -1.016 0.000 1.144 35 Y HN 0.203 nan 8.280 nan 0.000 0.655 36 P HA -0.153 nan 4.420 nan 0.000 0.225 36 P C 1.314 178.664 177.300 0.083 0.000 1.148 36 P CA 1.251 64.327 63.100 -0.041 0.000 0.779 36 P CB -0.073 31.648 31.700 0.036 0.000 0.780 37 W N 0.590 121.992 121.300 0.169 0.000 2.421 37 W HA -0.112 4.544 4.660 -0.006 0.000 0.270 37 W C 1.505 178.177 176.519 0.256 0.000 1.233 37 W CA 1.676 59.124 57.345 0.172 0.000 1.226 37 W CB -2.429 27.124 29.460 0.154 0.000 1.121 37 W HN -0.047 nan 8.180 nan 0.000 0.579 38 T N -1.727 112.837 114.554 0.016 0.000 3.035 38 T HA -0.118 4.217 4.350 -0.025 0.000 0.268 38 T C 1.558 176.540 174.700 0.469 0.000 1.109 38 T CA 1.381 63.665 62.100 0.307 0.000 1.119 38 T CB -0.523 68.393 68.868 0.081 0.000 0.900 38 T HN 0.448 nan 8.240 nan 0.000 0.503 39 Q N 0.671 120.644 119.800 0.289 0.000 2.152 39 Q HA -0.065 4.261 4.340 -0.025 0.000 0.206 39 Q C 2.526 178.670 176.000 0.240 0.000 0.985 39 Q CA 1.295 57.265 55.803 0.278 0.000 0.863 39 Q CB -0.282 28.551 28.738 0.158 0.000 0.904 39 Q HN 0.486 nan 8.270 nan 0.000 0.422 40 R N -0.190 120.406 120.500 0.160 0.000 2.211 40 R HA -0.151 4.174 4.340 -0.025 0.000 0.240 40 R C 1.382 177.559 176.300 -0.205 0.000 1.144 40 R CA 0.992 57.073 56.100 -0.031 0.000 0.992 40 R CB -0.061 30.182 30.300 -0.094 0.000 0.869 40 R HN 0.251 nan 8.270 nan 0.000 0.462 41 F N -1.408 118.474 119.950 -0.112 0.000 2.558 41 F HA -0.015 4.495 4.527 -0.028 0.000 0.298 41 F C 0.483 175.793 175.800 -0.816 0.000 1.119 41 F CA 0.667 58.390 58.000 -0.461 0.000 1.451 41 F CB 0.351 38.986 39.000 -0.610 0.000 1.091 41 F HN -0.097 nan 8.300 nan 0.000 0.563 42 F N -0.745 119.112 119.950 -0.155 0.000 2.688 42 F HA 0.249 4.761 4.527 -0.024 0.000 0.376 42 F C 1.098 176.666 175.800 -0.386 0.000 1.428 42 F CA -0.600 57.058 58.000 -0.571 0.000 1.156 42 F CB -0.209 38.405 39.000 -0.644 0.000 1.141 42 F HN -0.120 nan 8.300 nan 0.000 0.521 43 E N -0.072 120.061 120.200 -0.111 0.000 2.371 43 E HA -0.090 4.245 4.350 -0.025 0.000 0.194 43 E C 2.042 178.676 176.600 0.056 0.000 1.012 43 E CA 0.832 57.231 56.400 -0.000 0.000 0.860 43 E CB 0.226 29.915 29.700 -0.018 0.000 0.811 43 E HN 0.354 nan 8.360 nan 0.000 0.502 44 S N -0.043 115.685 115.700 0.047 0.000 2.660 44 S HA -0.018 4.437 4.470 -0.025 0.000 0.228 44 S C 1.025 175.871 174.600 0.410 0.000 0.966 44 S CA 0.180 58.484 58.200 0.174 0.000 0.940 44 S CB -0.174 63.120 63.200 0.156 0.000 0.773 44 S HN 0.088 nan 8.310 nan 0.000 0.535 45 F N 2.051 122.058 119.950 0.094 0.000 2.727 45 F HA 0.439 4.953 4.527 -0.022 0.000 0.302 45 F C 1.894 177.732 175.800 0.063 0.000 1.097 45 F CA -0.589 57.465 58.000 0.090 0.000 1.330 45 F CB -0.286 38.786 39.000 0.120 0.000 1.084 45 F HN 0.472 nan 8.300 nan 0.000 0.578 46 G N 0.284 109.228 108.800 0.241 0.000 2.496 46 G HA2 -0.271 3.674 3.960 -0.025 0.000 0.243 46 G HA3 -0.271 3.674 3.960 -0.025 0.000 0.243 46 G C -0.476 174.496 174.900 0.119 0.000 1.176 46 G CA -0.224 44.959 45.100 0.139 0.000 0.940 46 G HN 0.152 nan 8.290 nan 0.000 0.573 47 D N 1.627 122.079 120.400 0.085 0.000 2.346 47 D HA 0.358 4.983 4.640 -0.025 0.000 0.267 47 D C 1.210 177.553 176.300 0.071 0.000 1.320 47 D CA 0.176 54.216 54.000 0.066 0.000 0.951 47 D CB -0.211 40.616 40.800 0.044 0.000 1.079 47 D HN 0.450 nan 8.370 nan 0.000 0.509 48 L N 2.765 124.033 121.223 0.075 0.000 3.110 48 L HA 0.092 4.417 4.340 -0.025 0.000 0.266 48 L C 1.792 178.691 176.870 0.048 0.000 1.257 48 L CA -0.222 54.660 54.840 0.070 0.000 1.038 48 L CB 0.170 42.286 42.059 0.095 0.000 1.395 48 L HN 0.252 nan 8.230 nan 0.000 0.566 49 S N -1.674 114.050 115.700 0.039 0.000 2.561 49 S HA 0.057 4.512 4.470 -0.025 0.000 0.225 49 S C 0.821 175.433 174.600 0.020 0.000 0.977 49 S CA 0.244 58.462 58.200 0.030 0.000 0.926 49 S CB -0.105 63.112 63.200 0.027 0.000 0.769 49 S HN 0.476 nan 8.310 nan 0.000 0.533 50 S N -1.095 114.615 115.700 0.016 0.000 2.615 50 S HA 0.777 5.232 4.470 -0.025 0.000 0.269 50 S C 0.725 175.325 174.600 -0.001 0.000 1.161 50 S CA -0.378 57.825 58.200 0.005 0.000 0.817 50 S CB 0.871 64.073 63.200 0.003 0.000 1.131 50 S HN 0.344 nan 8.310 nan 0.000 0.467 51 A N 1.130 123.943 122.820 -0.012 0.000 1.883 51 A HA -0.042 4.263 4.320 -0.025 0.000 0.217 51 A C 1.574 179.149 177.584 -0.015 0.000 1.186 51 A CA 2.345 54.370 52.037 -0.020 0.000 0.624 51 A CB -1.542 17.439 19.000 -0.031 0.000 0.822 51 A HN 0.866 nan 8.150 nan 0.000 0.444 52 D N -0.144 120.249 120.400 -0.012 0.000 2.117 52 D HA -0.020 4.605 4.640 -0.025 0.000 0.197 52 D C 2.188 178.485 176.300 -0.004 0.000 0.987 52 D CA 1.589 55.583 54.000 -0.010 0.000 0.829 52 D CB -0.334 40.461 40.800 -0.009 0.000 0.961 52 D HN 0.428 nan 8.370 nan 0.000 0.460 53 A N 0.026 122.847 122.820 0.002 0.000 1.969 53 A HA -0.103 4.202 4.320 -0.025 0.000 0.218 53 A C 2.224 179.817 177.584 0.014 0.000 1.169 53 A CA 0.879 52.922 52.037 0.009 0.000 0.635 53 A CB -0.553 18.457 19.000 0.016 0.000 0.810 53 A HN 0.216 nan 8.150 nan 0.000 0.445 54 I N -1.055 119.522 120.570 0.012 0.000 2.277 54 I HA -0.172 3.983 4.170 -0.025 0.000 0.243 54 I C 2.255 178.374 176.117 0.003 0.000 1.094 54 I CA 0.803 62.112 61.300 0.016 0.000 1.393 54 I CB -0.299 37.707 38.000 0.010 0.000 1.078 54 I HN 0.169 nan 8.210 nan 0.000 0.417 55 M N 0.487 120.084 119.600 -0.006 0.000 2.358 55 M HA -0.089 4.376 4.480 -0.025 0.000 0.264 55 M C 2.003 178.296 176.300 -0.012 0.000 1.064 55 M CA 1.349 56.642 55.300 -0.011 0.000 1.093 55 M CB -1.369 31.222 32.600 -0.015 0.000 1.401 55 M HN 0.348 nan 8.290 nan 0.000 0.440 56 S N -1.333 114.361 115.700 -0.010 0.000 2.602 56 S HA 0.131 4.586 4.470 -0.025 0.000 0.240 56 S C 0.431 175.023 174.600 -0.014 0.000 0.992 56 S CA -0.689 57.503 58.200 -0.012 0.000 0.971 56 S CB -0.327 62.866 63.200 -0.011 0.000 0.855 56 S HN 0.402 nan 8.310 nan 0.000 0.481 57 N N 1.926 120.618 118.700 -0.014 0.000 2.420 57 N HA 0.246 4.971 4.740 -0.025 0.000 0.262 57 N C 1.308 176.786 175.510 -0.054 0.000 1.144 57 N CA 0.563 53.601 53.050 -0.021 0.000 0.952 57 N CB 1.330 39.819 38.487 0.002 0.000 1.081 57 N HN 0.305 nan 8.380 nan 0.000 0.480 58 A N 5.449 128.234 122.820 -0.058 0.000 1.958 58 A HA -0.195 4.110 4.320 -0.025 0.000 0.221 58 A C 2.020 179.521 177.584 -0.137 0.000 1.178 58 A CA 1.481 53.473 52.037 -0.076 0.000 0.642 58 A CB -0.156 18.809 19.000 -0.060 0.000 0.816 58 A HN 0.799 nan 8.150 nan 0.000 0.453 59 K N -0.829 119.437 120.400 -0.224 0.000 2.137 59 K HA 0.055 4.360 4.320 -0.025 0.000 0.202 59 K C 1.894 178.133 176.600 -0.601 0.000 1.052 59 K CA 0.993 56.986 56.287 -0.489 0.000 0.961 59 K CB -0.236 31.838 32.500 -0.710 0.000 0.741 59 K HN 0.327 nan 8.250 nan 0.000 0.452 60 V N 2.501 122.214 119.914 -0.335 0.000 2.295 60 V HA -0.271 3.834 4.120 -0.025 0.000 0.246 60 V C 2.088 178.149 176.094 -0.055 0.000 1.049 60 V CA 1.767 64.010 62.300 -0.095 0.000 1.024 60 V CB -0.415 31.406 31.823 -0.002 0.000 0.648 60 V HN 0.310 nan 8.190 nan 0.000 0.447 61 K N 0.496 120.854 120.400 -0.070 0.000 2.026 61 K HA -0.126 4.180 4.320 -0.025 0.000 0.208 61 K C 2.307 178.883 176.600 -0.040 0.000 1.048 61 K CA 1.585 57.845 56.287 -0.045 0.000 0.929 61 K CB -0.447 32.027 32.500 -0.043 0.000 0.713 61 K HN 0.470 nan 8.250 nan 0.000 0.439 62 A N 1.079 123.863 122.820 -0.061 0.000 1.930 62 A HA -0.192 4.113 4.320 -0.025 0.000 0.217 62 A C 1.978 179.568 177.584 0.010 0.000 1.175 62 A CA 1.618 53.634 52.037 -0.035 0.000 0.627 62 A CB -0.682 18.288 19.000 -0.051 0.000 0.815 62 A HN 0.369 nan 8.150 nan 0.000 0.443 63 H N -0.245 118.780 119.070 -0.074 0.000 2.389 63 H HA -0.002 4.539 4.556 -0.025 0.000 0.299 63 H C 2.132 177.517 175.328 0.094 0.000 1.081 63 H CA 1.706 57.793 56.048 0.066 0.000 1.345 63 H CB -0.488 29.413 29.762 0.232 0.000 1.393 63 H HN 0.342 nan 8.280 nan 0.000 0.520 64 G N 0.213 109.010 108.800 -0.005 0.000 2.450 64 G HA2 -0.307 3.638 3.960 -0.025 0.000 0.220 64 G HA3 -0.307 3.638 3.960 -0.025 0.000 0.220 64 G C 1.700 176.579 174.900 -0.035 0.000 1.130 64 G CA 0.815 45.896 45.100 -0.031 0.000 0.760 64 G HN 0.433 nan 8.290 nan 0.000 0.557 65 K N 0.561 120.942 120.400 -0.032 0.000 2.103 65 K HA -0.008 4.297 4.320 -0.025 0.000 0.204 65 K C 2.458 179.062 176.600 0.007 0.000 1.052 65 K CA 0.961 57.244 56.287 -0.006 0.000 0.945 65 K CB -0.091 32.405 32.500 -0.007 0.000 0.722 65 K HN 0.235 nan 8.250 nan 0.000 0.443 66 K N 0.219 120.597 120.400 -0.036 0.000 2.057 66 K HA -0.088 4.217 4.320 -0.025 0.000 0.206 66 K C 2.022 178.615 176.600 -0.012 0.000 1.050 66 K CA 1.297 57.570 56.287 -0.024 0.000 0.935 66 K CB -0.147 32.335 32.500 -0.029 0.000 0.715 66 K HN -0.035 nan 8.250 nan 0.000 0.439 67 V N 2.066 121.924 119.914 -0.093 0.000 2.287 67 V HA -0.246 3.859 4.120 -0.025 0.000 0.248 67 V C 2.299 178.543 176.094 0.249 0.000 1.053 67 V CA 1.525 63.860 62.300 0.058 0.000 1.027 67 V CB -0.448 31.391 31.823 0.027 0.000 0.646 67 V HN 0.217 nan 8.190 nan 0.000 0.447 68 L N 0.793 122.142 121.223 0.211 0.000 2.017 68 L HA -0.171 4.154 4.340 -0.025 0.000 0.208 68 L C 2.263 179.357 176.870 0.374 0.000 1.073 68 L CA 2.011 57.045 54.840 0.323 0.000 0.745 68 L CB -0.818 41.339 42.059 0.164 0.000 0.894 68 L HN 0.334 nan 8.230 nan 0.000 0.432 69 N N -0.503 118.329 118.700 0.221 0.000 2.205 69 N HA -0.186 4.539 4.740 -0.025 0.000 0.186 69 N C 2.043 177.645 175.510 0.153 0.000 1.015 69 N CA 1.514 54.675 53.050 0.184 0.000 0.862 69 N CB -0.605 37.942 38.487 0.101 0.000 0.986 69 N HN 0.624 nan 8.380 nan 0.000 0.429 70 S N -0.361 115.422 115.700 0.138 0.000 2.402 70 S HA -0.022 4.433 4.470 -0.025 0.000 0.229 70 S C 1.940 176.585 174.600 0.076 0.000 1.021 70 S CA 0.390 58.615 58.200 0.042 0.000 0.974 70 S CB -0.626 62.621 63.200 0.078 0.000 0.800 70 S HN 0.163 nan 8.310 nan 0.000 0.484 71 F N 2.428 122.495 119.950 0.195 0.000 2.186 71 F HA 0.036 4.548 4.527 -0.026 0.000 0.299 71 F C 2.903 178.648 175.800 -0.091 0.000 1.090 71 F CA 1.278 59.349 58.000 0.119 0.000 1.307 71 F CB -0.581 38.500 39.000 0.135 0.000 1.019 71 F HN 0.194 nan 8.300 nan 0.000 0.489 72 S N -0.245 115.600 115.700 0.242 0.000 2.368 72 S HA -0.188 4.267 4.470 -0.025 0.000 0.224 72 S C 1.610 176.210 174.600 0.000 0.000 1.029 72 S CA 1.442 59.725 58.200 0.139 0.000 0.988 72 S CB -0.370 63.067 63.200 0.395 0.000 0.838 72 S HN 0.329 nan 8.310 nan 0.000 0.462 73 D N 1.254 121.640 120.400 -0.023 0.000 2.149 73 D HA -0.062 4.563 4.640 -0.025 0.000 0.198 73 D C 2.107 178.294 176.300 -0.188 0.000 0.990 73 D CA 1.280 55.208 54.000 -0.120 0.000 0.839 73 D CB -0.834 39.856 40.800 -0.183 0.000 0.948 73 D HN 0.463 nan 8.370 nan 0.000 0.460 74 G N 0.538 109.213 108.800 -0.208 0.000 2.418 74 G HA2 -0.201 3.744 3.960 -0.025 0.000 0.217 74 G HA3 -0.201 3.744 3.960 -0.025 0.000 0.217 74 G C 1.520 176.356 174.900 -0.107 0.000 1.158 74 G CA 0.239 45.256 45.100 -0.138 0.000 0.771 74 G HN 0.156 nan 8.290 nan 0.000 0.545 75 L N 0.612 121.742 121.223 -0.154 0.000 2.079 75 L HA 0.004 4.329 4.340 -0.025 0.000 0.210 75 L C 2.649 179.444 176.870 -0.125 0.000 1.081 75 L CA 1.491 56.214 54.840 -0.196 0.000 0.752 75 L CB -0.732 41.107 42.059 -0.367 0.000 0.896 75 L HN 0.196 nan 8.230 nan 0.000 0.433 76 K N -0.980 119.359 120.400 -0.101 0.000 2.362 76 K HA -0.035 4.270 4.320 -0.025 0.000 0.200 76 K C 0.784 177.340 176.600 -0.074 0.000 1.046 76 K CA 0.563 56.809 56.287 -0.069 0.000 0.952 76 K CB 0.099 32.566 32.500 -0.055 0.000 0.753 76 K HN 0.208 nan 8.250 nan 0.000 0.466 77 N N 0.498 119.142 118.700 -0.094 0.000 2.517 77 N HA 0.046 4.771 4.740 -0.025 0.000 0.285 77 N C 0.378 175.842 175.510 -0.077 0.000 1.528 77 N CA 0.066 53.063 53.050 -0.090 0.000 0.892 77 N CB 0.668 39.081 38.487 -0.124 0.000 1.356 77 N HN 0.035 nan 8.380 nan 0.000 0.495 78 I N 0.725 121.253 120.570 -0.071 0.000 2.567 78 I HA -0.160 3.995 4.170 -0.025 0.000 0.257 78 I C 0.980 177.067 176.117 -0.050 0.000 1.184 78 I CA 1.575 62.836 61.300 -0.066 0.000 1.451 78 I CB 0.271 38.226 38.000 -0.076 0.000 1.089 78 I HN -0.022 nan 8.210 nan 0.000 0.441 79 D N -0.125 120.253 120.400 -0.037 0.000 2.355 79 D HA -0.008 4.617 4.640 -0.025 0.000 0.218 79 D C 0.241 176.523 176.300 -0.030 0.000 1.004 79 D CA 0.701 54.689 54.000 -0.019 0.000 0.880 79 D CB -0.048 40.746 40.800 -0.011 0.000 0.911 79 D HN 0.371 nan 8.370 nan 0.000 0.528 80 D N -0.106 120.267 120.400 -0.045 0.000 2.621 80 D HA 0.147 4.773 4.640 -0.025 0.000 0.274 80 D C 0.999 177.270 176.300 -0.050 0.000 1.215 80 D CA -0.180 53.791 54.000 -0.048 0.000 0.810 80 D CB 0.092 40.867 40.800 -0.041 0.000 1.248 80 D HN -0.130 nan 8.370 nan 0.000 0.517 81 L N 0.874 122.070 121.223 -0.045 0.000 2.156 81 L HA -0.003 4.322 4.340 -0.025 0.000 0.208 81 L C 2.197 179.118 176.870 0.085 0.000 1.095 81 L CA 0.728 55.590 54.840 0.036 0.000 0.770 81 L CB -0.082 41.977 42.059 -0.001 0.000 0.914 81 L HN 0.181 nan 8.230 nan 0.000 0.439 82 K N 0.279 120.673 120.400 -0.009 0.000 2.032 82 K HA -0.144 4.161 4.320 -0.025 0.000 0.209 82 K C 2.129 178.762 176.600 0.056 0.000 1.048 82 K CA 1.550 57.838 56.287 0.002 0.000 0.927 82 K CB -0.494 31.926 32.500 -0.134 0.000 0.712 82 K HN 0.375 nan 8.250 nan 0.000 0.441 83 G N 0.539 109.344 108.800 0.008 0.000 2.394 83 G HA2 -0.212 3.733 3.960 -0.025 0.000 0.215 83 G HA3 -0.212 3.733 3.960 -0.025 0.000 0.215 83 G C 1.602 176.475 174.900 -0.045 0.000 1.165 83 G CA 0.783 45.881 45.100 -0.004 0.000 0.784 83 G HN 0.353 nan 8.290 nan 0.000 0.535 84 A N 0.166 122.924 122.820 -0.103 0.000 1.940 84 A HA 0.102 4.407 4.320 -0.025 0.000 0.219 84 A C 1.905 179.248 177.584 -0.401 0.000 1.176 84 A CA 1.234 53.103 52.037 -0.279 0.000 0.631 84 A CB -0.425 18.341 19.000 -0.391 0.000 0.814 84 A HN 0.334 nan 8.150 nan 0.000 0.446 85 F N -1.179 118.725 119.950 -0.078 0.000 2.695 85 F HA 0.381 4.894 4.527 -0.024 0.000 0.303 85 F C 2.265 178.057 175.800 -0.014 0.000 1.091 85 F CA -0.035 57.918 58.000 -0.079 0.000 1.300 85 F CB -0.063 38.847 39.000 -0.150 0.000 1.071 85 F HN 0.229 nan 8.300 nan 0.000 0.578 86 A N 0.591 123.489 122.820 0.130 0.000 1.883 86 A HA -0.230 4.075 4.320 -0.025 0.000 0.217 86 A C 2.300 179.944 177.584 0.099 0.000 1.186 86 A CA 1.802 53.914 52.037 0.126 0.000 0.624 86 A CB -0.430 18.624 19.000 0.090 0.000 0.822 86 A HN 0.307 nan 8.150 nan 0.000 0.444 87 K N -0.663 119.774 120.400 0.061 0.000 2.103 87 K HA 0.076 4.381 4.320 -0.025 0.000 0.204 87 K C 1.866 178.513 176.600 0.078 0.000 1.052 87 K CA 1.062 57.377 56.287 0.047 0.000 0.945 87 K CB -0.280 32.228 32.500 0.014 0.000 0.722 87 K HN 0.448 nan 8.250 nan 0.000 0.443 88 L N 0.453 121.751 121.223 0.126 0.000 2.141 88 L HA -0.163 4.162 4.340 -0.025 0.000 0.209 88 L C 2.615 179.678 176.870 0.320 0.000 1.094 88 L CA 0.793 55.768 54.840 0.224 0.000 0.763 88 L CB -0.340 41.904 42.059 0.309 0.000 0.908 88 L HN 0.207 nan 8.230 nan 0.000 0.437 89 S N -0.167 115.680 115.700 0.244 0.000 2.348 89 S HA -0.215 4.240 4.470 -0.025 0.000 0.221 89 S C 1.822 176.507 174.600 0.142 0.000 1.033 89 S CA 1.461 59.820 58.200 0.265 0.000 1.010 89 S CB -0.091 63.264 63.200 0.257 0.000 0.891 89 S HN 0.408 nan 8.310 nan 0.000 0.442 90 E N 0.400 120.646 120.200 0.077 0.000 2.049 90 E HA -0.201 4.134 4.350 -0.025 0.000 0.198 90 E C 2.133 178.705 176.600 -0.045 0.000 1.007 90 E CA 1.483 57.885 56.400 0.003 0.000 0.809 90 E CB -0.430 29.287 29.700 0.028 0.000 0.749 90 E HN 0.439 nan 8.360 nan 0.000 0.450 91 L N 0.964 122.177 121.223 -0.016 0.000 1.971 91 L HA -0.247 4.078 4.340 -0.025 0.000 0.215 91 L C 2.148 178.933 176.870 -0.142 0.000 1.072 91 L CA 2.155 56.940 54.840 -0.091 0.000 0.758 91 L CB -0.615 41.377 42.059 -0.111 0.000 0.889 91 L HN 0.127 nan 8.230 nan 0.000 0.433 92 H N -2.048 117.031 119.070 0.016 0.000 2.457 92 H HA -0.192 4.348 4.556 -0.026 0.000 0.297 92 H C 2.330 177.652 175.328 -0.010 0.000 1.092 92 H CA 1.680 57.794 56.048 0.110 0.000 1.309 92 H CB -0.557 29.430 29.762 0.375 0.000 1.382 92 H HN 0.580 nan 8.280 nan 0.000 0.535 93 C N 0.348 119.472 119.300 -0.295 0.000 2.587 93 C HA -0.091 4.354 4.460 -0.025 0.000 0.282 93 C C 2.285 177.064 174.990 -0.353 0.000 1.277 93 C CA 1.054 59.636 59.018 -0.726 0.000 1.702 93 C CB -0.450 26.467 27.740 -1.372 0.000 2.113 93 C HN 0.538 nan 8.230 nan 0.000 0.490 94 D N 0.473 120.709 120.400 -0.274 0.000 2.123 94 D HA -0.052 4.573 4.640 -0.025 0.000 0.200 94 D C 2.192 178.333 176.300 -0.266 0.000 0.976 94 D CA 1.153 55.064 54.000 -0.149 0.000 0.831 94 D CB -0.314 40.461 40.800 -0.041 0.000 0.974 94 D HN 0.475 nan 8.370 nan 0.000 0.469 95 K N -0.213 119.991 120.400 -0.327 0.000 2.308 95 K HA 0.225 4.530 4.320 -0.025 0.000 0.197 95 K C 1.970 178.259 176.600 -0.517 0.000 1.049 95 K CA 0.176 56.258 56.287 -0.342 0.000 0.991 95 K CB 0.548 32.937 32.500 -0.184 0.000 0.836 95 K HN 0.215 nan 8.250 nan 0.000 0.500 96 L N -0.426 120.498 121.223 -0.498 0.000 2.642 96 L HA 0.164 4.489 4.340 -0.025 0.000 0.233 96 L C -0.306 176.555 176.870 -0.014 0.000 1.077 96 L CA -0.070 54.643 54.840 -0.212 0.000 0.879 96 L CB -0.090 41.928 42.059 -0.068 0.000 1.151 96 L HN 0.251 nan 8.230 nan 0.000 0.495 97 H N -0.642 118.528 119.070 0.168 0.000 2.770 97 H HA -0.102 4.441 4.556 -0.022 0.000 0.309 97 H C -0.189 175.339 175.328 0.333 0.000 1.206 97 H CA 0.186 56.350 56.048 0.192 0.000 1.147 97 H CB -2.299 27.531 29.762 0.113 0.000 1.422 97 H HN 0.053 nan 8.280 nan 0.000 0.420 98 V N 1.320 121.449 119.914 0.358 0.000 2.461 98 V HA 0.035 4.140 4.120 -0.025 0.000 0.275 98 V C 1.148 177.256 176.094 0.024 0.000 1.047 98 V CA -0.436 61.947 62.300 0.137 0.000 0.955 98 V CB 1.748 33.592 31.823 0.035 0.000 0.988 98 V HN 0.251 nan 8.190 nan 0.000 0.471 99 D N 7.201 127.546 120.400 -0.091 0.000 2.434 99 D HA 0.096 4.721 4.640 -0.025 0.000 0.252 99 D C -1.603 174.289 176.300 -0.681 0.000 1.185 99 D CA -1.701 52.137 54.000 -0.269 0.000 0.886 99 D CB 1.848 42.562 40.800 -0.144 0.000 1.148 99 D HN 0.254 nan 8.370 nan 0.000 0.483 100 P HA -0.087 nan 4.420 nan 0.000 0.228 100 P C 0.909 177.729 177.300 -0.801 0.000 1.151 100 P CA 0.507 62.700 63.100 -1.512 0.000 0.770 100 P CB 0.404 31.489 31.700 -1.025 0.000 0.786 101 E N 0.545 120.460 120.200 -0.476 0.000 2.110 101 E HA -0.179 4.156 4.350 -0.025 0.000 0.193 101 E C 1.464 177.943 176.600 -0.201 0.000 0.988 101 E CA 1.469 57.718 56.400 -0.253 0.000 0.804 101 E CB -1.106 28.488 29.700 -0.177 0.000 0.745 101 E HN 0.337 nan 8.360 nan 0.000 0.458 102 N N -0.861 117.688 118.700 -0.251 0.000 2.364 102 N HA -0.132 4.593 4.740 -0.025 0.000 0.183 102 N C 1.107 176.585 175.510 -0.052 0.000 1.022 102 N CA 0.577 53.539 53.050 -0.147 0.000 0.883 102 N CB -0.165 38.242 38.487 -0.133 0.000 0.965 102 N HN 0.119 nan 8.380 nan 0.000 0.438 103 F N 1.547 121.419 119.950 -0.130 0.000 2.216 103 F HA -0.044 4.472 4.527 -0.019 0.000 0.300 103 F C 2.152 177.902 175.800 -0.083 0.000 1.085 103 F CA 0.780 58.698 58.000 -0.137 0.000 1.326 103 F CB -0.550 38.328 39.000 -0.204 0.000 1.027 103 F HN -0.008 nan 8.300 nan 0.000 0.497 104 R N -0.007 120.550 120.500 0.095 0.000 2.090 104 R HA -0.051 4.274 4.340 -0.025 0.000 0.228 104 R C 2.244 178.556 176.300 0.020 0.000 1.110 104 R CA 0.904 57.035 56.100 0.052 0.000 0.973 104 R CB -0.723 29.587 30.300 0.017 0.000 0.869 104 R HN 0.266 nan 8.270 nan 0.000 0.440 105 L N 0.633 121.828 121.223 -0.047 0.000 1.990 105 L HA -0.231 4.094 4.340 -0.025 0.000 0.213 105 L C 2.424 179.249 176.870 -0.075 0.000 1.072 105 L CA 1.112 55.854 54.840 -0.164 0.000 0.755 105 L CB -0.486 41.327 42.059 -0.410 0.000 0.889 105 L HN 0.204 nan 8.230 nan 0.000 0.432 106 L N 0.119 121.343 121.223 0.000 0.000 2.056 106 L HA -0.045 4.280 4.340 -0.025 0.000 0.207 106 L C 2.373 179.300 176.870 0.096 0.000 1.078 106 L CA 2.105 56.986 54.840 0.068 0.000 0.749 106 L CB -1.163 40.972 42.059 0.126 0.000 0.901 106 L HN 0.140 nan 8.230 nan 0.000 0.433 107 G N -0.520 108.361 108.800 0.135 0.000 2.476 107 G HA2 -0.350 3.595 3.960 -0.025 0.000 0.218 107 G HA3 -0.350 3.595 3.960 -0.025 0.000 0.218 107 G C 1.450 176.390 174.900 0.065 0.000 1.164 107 G CA 0.956 46.137 45.100 0.135 0.000 0.768 107 G HN 0.463 nan 8.290 nan 0.000 0.560 108 N N 0.244 118.988 118.700 0.073 0.000 2.223 108 N HA -0.082 4.643 4.740 -0.025 0.000 0.185 108 N C 2.321 177.868 175.510 0.062 0.000 1.016 108 N CA 0.973 54.068 53.050 0.074 0.000 0.863 108 N CB -0.346 38.191 38.487 0.083 0.000 0.983 108 N HN 0.227 nan 8.380 nan 0.000 0.429 109 V N 1.160 121.113 119.914 0.066 0.000 2.343 109 V HA -0.169 3.936 4.120 -0.025 0.000 0.247 109 V C 2.327 178.412 176.094 -0.015 0.000 1.051 109 V CA 1.019 63.352 62.300 0.054 0.000 1.036 109 V CB -0.560 31.316 31.823 0.087 0.000 0.654 109 V HN 0.211 nan 8.190 nan 0.000 0.451 110 L N 0.077 121.275 121.223 -0.041 0.000 2.046 110 L HA -0.094 4.231 4.340 -0.025 0.000 0.208 110 L C 2.356 179.133 176.870 -0.155 0.000 1.077 110 L CA 1.791 56.559 54.840 -0.122 0.000 0.747 110 L CB -0.575 41.354 42.059 -0.218 0.000 0.896 110 L HN 0.102 nan 8.230 nan 0.000 0.432 111 V N -1.063 118.798 119.914 -0.088 0.000 2.392 111 V HA -0.355 3.750 4.120 -0.025 0.000 0.249 111 V C 2.628 178.606 176.094 -0.193 0.000 1.059 111 V CA 1.893 64.144 62.300 -0.081 0.000 1.051 111 V CB -0.660 31.235 31.823 0.120 0.000 0.658 111 V HN 0.674 nan 8.190 nan 0.000 0.455 112 C N -0.976 118.266 119.300 -0.096 0.000 2.440 112 C HA -0.070 4.375 4.460 -0.025 0.000 0.278 112 C C 2.687 177.611 174.990 -0.111 0.000 1.295 112 C CA 0.757 59.722 59.018 -0.088 0.000 1.738 112 C CB -0.660 27.059 27.740 -0.035 0.000 1.987 112 C HN 0.452 nan 8.230 nan 0.000 0.492 113 V N 0.862 120.712 119.914 -0.106 0.000 2.548 113 V HA -0.162 3.943 4.120 -0.025 0.000 0.249 113 V C 2.264 178.297 176.094 -0.103 0.000 1.055 113 V CA 1.551 63.831 62.300 -0.033 0.000 1.065 113 V CB -0.552 31.222 31.823 -0.081 0.000 0.681 113 V HN 0.548 nan 8.190 nan 0.000 0.462 114 L N 0.198 121.218 121.223 -0.338 0.000 2.056 114 L HA -0.129 4.196 4.340 -0.025 0.000 0.207 114 L C 2.786 179.292 176.870 -0.606 0.000 1.078 114 L CA 1.540 56.095 54.840 -0.475 0.000 0.749 114 L CB -0.859 40.718 42.059 -0.804 0.000 0.901 114 L HN 0.351 nan 8.230 nan 0.000 0.433 115 A N -0.542 121.719 122.820 -0.931 0.000 1.908 115 A HA -0.315 3.990 4.320 -0.025 0.000 0.218 115 A C 2.136 179.678 177.584 -0.070 0.000 1.181 115 A CA 2.123 53.846 52.037 -0.523 0.000 0.627 115 A CB -0.822 18.025 19.000 -0.255 0.000 0.818 115 A HN 0.491 nan 8.150 nan 0.000 0.445 116 H N -0.790 118.204 119.070 -0.126 0.000 2.293 116 H HA -0.136 4.405 4.556 -0.024 0.000 0.300 116 H C 1.950 177.214 175.328 -0.108 0.000 1.082 116 H CA 2.299 58.305 56.048 -0.071 0.000 1.308 116 H CB -0.412 29.328 29.762 -0.037 0.000 1.375 116 H HN 0.640 nan 8.280 nan 0.000 0.495 117 H N -1.687 117.208 119.070 -0.292 0.000 2.423 117 H HA 0.008 4.549 4.556 -0.025 0.000 0.297 117 H C 1.306 176.285 175.328 -0.581 0.000 1.075 117 H CA 1.651 57.386 56.048 -0.522 0.000 1.342 117 H CB -0.093 29.287 29.762 -0.637 0.000 1.395 117 H HN 0.352 nan 8.280 nan 0.000 0.530 118 F N -0.925 119.008 119.950 -0.029 0.000 2.704 118 F HA 0.257 4.769 4.527 -0.025 0.000 0.304 118 F C 1.936 177.774 175.800 0.063 0.000 1.094 118 F CA 0.403 58.415 58.000 0.020 0.000 1.275 118 F CB 0.160 39.200 39.000 0.066 0.000 1.073 118 F HN 0.282 nan 8.300 nan 0.000 0.586 119 G N 0.982 109.884 108.800 0.171 0.000 2.652 119 G HA2 -0.521 3.424 3.960 -0.025 0.000 0.318 119 G HA3 -0.521 3.424 3.960 -0.025 0.000 0.318 119 G C 1.008 176.051 174.900 0.239 0.000 1.295 119 G CA 1.195 46.397 45.100 0.169 0.000 0.999 119 G HN 0.425 nan 8.290 nan 0.000 0.548 120 H N 0.925 120.074 119.070 0.131 0.000 2.394 120 H HA -0.099 4.443 4.556 -0.025 0.000 0.297 120 H C 2.214 177.627 175.328 0.142 0.000 1.113 120 H CA 2.645 58.764 56.048 0.119 0.000 1.277 120 H CB -0.195 29.614 29.762 0.080 0.000 1.370 120 H HN 0.468 nan 8.280 nan 0.000 0.506 121 D N -0.543 119.973 120.400 0.193 0.000 2.263 121 D HA -0.156 4.469 4.640 -0.025 0.000 0.208 121 D C 0.224 176.604 176.300 0.134 0.000 0.971 121 D CA 0.653 54.745 54.000 0.154 0.000 0.867 121 D CB -0.381 40.572 40.800 0.255 0.000 0.929 121 D HN 0.343 nan 8.370 nan 0.000 0.492 122 F N 2.531 122.495 119.950 0.025 0.000 2.573 122 F HA 0.126 4.637 4.527 -0.025 0.000 0.349 122 F C 0.362 176.145 175.800 -0.027 0.000 1.213 122 F CA -1.194 56.808 58.000 0.003 0.000 1.300 122 F CB -0.553 38.472 39.000 0.043 0.000 1.661 122 F HN -0.199 nan 8.300 nan 0.000 0.616 123 N N 2.522 121.116 118.700 -0.177 0.000 2.381 123 N HA 0.264 4.989 4.740 -0.025 0.000 0.254 123 N C -2.217 173.171 175.510 -0.203 0.000 1.264 123 N CA -1.751 51.189 53.050 -0.182 0.000 0.942 123 N CB -0.133 38.239 38.487 -0.192 0.000 1.190 123 N HN 0.047 nan 8.380 nan 0.000 0.495 124 P HA -0.121 nan 4.420 nan 0.000 0.218 124 P C 0.781 178.010 177.300 -0.119 0.000 1.148 124 P CA 1.452 64.496 63.100 -0.095 0.000 0.822 124 P CB 0.153 31.828 31.700 -0.042 0.000 0.784 125 Q N -1.116 118.612 119.800 -0.120 0.000 2.123 125 Q HA -0.060 4.265 4.340 -0.025 0.000 0.199 125 Q C 2.097 178.010 176.000 -0.145 0.000 0.966 125 Q CA 1.052 56.791 55.803 -0.106 0.000 0.845 125 Q CB -1.291 27.399 28.738 -0.080 0.000 0.907 125 Q HN 0.105 nan 8.270 nan 0.000 0.439 126 V N 0.593 120.371 119.914 -0.226 0.000 2.323 126 V HA -0.280 3.825 4.120 -0.025 0.000 0.244 126 V C 2.340 178.211 176.094 -0.371 0.000 1.041 126 V CA 1.967 64.106 62.300 -0.267 0.000 1.025 126 V CB -0.625 31.015 31.823 -0.306 0.000 0.656 126 V HN 0.440 nan 8.190 nan 0.000 0.451 127 Q N 0.253 119.635 119.800 -0.696 0.000 2.045 127 Q HA -0.291 4.034 4.340 -0.025 0.000 0.206 127 Q C 2.260 178.242 176.000 -0.030 0.000 0.991 127 Q CA 2.496 58.059 55.803 -0.402 0.000 0.851 127 Q CB -0.365 28.257 28.738 -0.194 0.000 0.911 127 Q HN 0.614 nan 8.270 nan 0.000 0.418 128 A N 0.646 123.435 122.820 -0.052 0.000 1.917 128 A HA -0.195 4.110 4.320 -0.025 0.000 0.219 128 A C 2.270 179.862 177.584 0.014 0.000 1.182 128 A CA 2.019 54.055 52.037 -0.001 0.000 0.633 128 A CB -1.047 17.939 19.000 -0.023 0.000 0.819 128 A HN 0.614 nan 8.150 nan 0.000 0.448 129 A N -1.428 121.376 122.820 -0.027 0.000 1.873 129 A HA 0.049 4.354 4.320 -0.025 0.000 0.215 129 A C 1.935 179.465 177.584 -0.090 0.000 1.186 129 A CA 1.413 53.400 52.037 -0.084 0.000 0.616 129 A CB -0.709 18.187 19.000 -0.172 0.000 0.823 129 A HN 0.460 nan 8.150 nan 0.000 0.442 130 F N 0.232 120.180 119.950 -0.004 0.000 2.293 130 F HA -0.143 4.369 4.527 -0.026 0.000 0.300 130 F C 2.685 178.534 175.800 0.081 0.000 1.086 130 F CA 1.359 59.399 58.000 0.067 0.000 1.375 130 F CB -0.018 39.090 39.000 0.181 0.000 1.045 130 F HN 0.207 nan 8.300 nan 0.000 0.516 131 Q N 0.564 120.496 119.800 0.220 0.000 2.119 131 Q HA -0.161 4.164 4.340 -0.025 0.000 0.201 131 Q C 2.125 178.201 176.000 0.126 0.000 0.972 131 Q CA 1.234 57.134 55.803 0.161 0.000 0.847 131 Q CB -0.461 28.351 28.738 0.123 0.000 0.903 131 Q HN 0.420 nan 8.270 nan 0.000 0.433 132 K N 0.045 120.508 120.400 0.106 0.000 2.097 132 K HA -0.084 4.221 4.320 -0.025 0.000 0.206 132 K C 2.183 178.828 176.600 0.074 0.000 1.049 132 K CA 1.105 57.472 56.287 0.133 0.000 0.933 132 K CB -0.003 32.586 32.500 0.147 0.000 0.717 132 K HN -0.003 nan 8.250 nan 0.000 0.442 133 V N 1.222 121.162 119.914 0.044 0.000 2.270 133 V HA -0.215 3.890 4.120 -0.025 0.000 0.245 133 V C 2.384 178.538 176.094 0.100 0.000 1.043 133 V CA 1.871 64.188 62.300 0.028 0.000 1.014 133 V CB -0.452 31.375 31.823 0.006 0.000 0.645 133 V HN 0.228 nan 8.190 nan 0.000 0.447 134 V N -0.589 119.434 119.914 0.183 0.000 2.490 134 V HA -0.131 3.974 4.120 -0.025 0.000 0.250 134 V C 2.434 178.581 176.094 0.088 0.000 1.061 134 V CA 1.910 64.344 62.300 0.224 0.000 1.064 134 V CB -1.369 30.583 31.823 0.215 0.000 0.670 134 V HN 0.382 nan 8.190 nan 0.000 0.461 135 A N 1.404 124.256 122.820 0.054 0.000 1.898 135 A HA 0.102 4.407 4.320 -0.025 0.000 0.216 135 A C 2.408 179.937 177.584 -0.092 0.000 1.181 135 A CA 1.846 53.887 52.037 0.008 0.000 0.620 135 A CB -1.494 17.538 19.000 0.052 0.000 0.819 135 A HN 0.688 nan 8.150 nan 0.000 0.442 136 G N -0.423 108.273 108.800 -0.175 0.000 2.421 136 G HA2 -0.127 3.818 3.960 -0.025 0.000 0.216 136 G HA3 -0.127 3.818 3.960 -0.025 0.000 0.216 136 G C 1.531 176.257 174.900 -0.290 0.000 1.171 136 G CA 1.255 46.157 45.100 -0.330 0.000 0.775 136 G HN 0.296 nan 8.290 nan 0.000 0.543 137 V N 1.660 121.402 119.914 -0.286 0.000 2.255 137 V HA -0.199 3.906 4.120 -0.025 0.000 0.247 137 V C 3.362 179.079 176.094 -0.629 0.000 1.051 137 V CA 2.268 64.217 62.300 -0.586 0.000 1.018 137 V CB -0.977 30.467 31.823 -0.630 0.000 0.641 137 V HN 0.484 nan 8.190 nan 0.000 0.445 138 A N -0.028 122.595 122.820 -0.329 0.000 1.933 138 A HA -0.233 4.072 4.320 -0.025 0.000 0.218 138 A C 2.026 179.568 177.584 -0.070 0.000 1.175 138 A CA 2.086 54.029 52.037 -0.156 0.000 0.628 138 A CB -0.702 18.309 19.000 0.019 0.000 0.814 138 A HN 0.597 nan 8.150 nan 0.000 0.444 139 N N 0.390 119.025 118.700 -0.108 0.000 2.120 139 N HA -0.069 4.656 4.740 -0.025 0.000 0.188 139 N C 1.824 177.314 175.510 -0.034 0.000 1.024 139 N CA 1.615 54.630 53.050 -0.059 0.000 0.852 139 N CB -0.512 37.919 38.487 -0.094 0.000 1.003 139 N HN 0.457 nan 8.380 nan 0.000 0.424 140 A N 0.557 123.301 122.820 -0.127 0.000 1.929 140 A HA 0.024 4.329 4.320 -0.025 0.000 0.216 140 A C 2.261 179.841 177.584 -0.007 0.000 1.176 140 A CA 0.728 52.733 52.037 -0.053 0.000 0.628 140 A CB -0.616 18.348 19.000 -0.059 0.000 0.816 140 A HN 0.223 nan 8.150 nan 0.000 0.444 141 L N -0.897 120.174 121.223 -0.254 0.000 2.201 141 L HA -0.143 4.182 4.340 -0.025 0.000 0.212 141 L C 2.852 179.861 176.870 0.231 0.000 1.105 141 L CA 0.876 55.555 54.840 -0.267 0.000 0.775 141 L CB -0.297 41.079 42.059 -1.139 0.000 0.913 141 L HN 0.449 nan 8.230 nan 0.000 0.440 142 A N -1.283 121.687 122.820 0.249 0.000 2.072 142 A HA -0.194 4.111 4.320 -0.025 0.000 0.216 142 A C 1.995 179.746 177.584 0.279 0.000 1.156 142 A CA 0.856 53.001 52.037 0.181 0.000 0.701 142 A CB -0.577 18.429 19.000 0.010 0.000 0.816 142 A HN 0.465 nan 8.150 nan 0.000 0.458 143 H N 0.364 119.539 119.070 0.175 0.000 2.387 143 H HA 0.050 4.591 4.556 -0.025 0.000 0.299 143 H C 1.478 176.929 175.328 0.204 0.000 1.090 143 H CA 1.859 57.995 56.048 0.147 0.000 1.332 143 H CB 0.063 29.876 29.762 0.084 0.000 1.386 143 H HN 0.278 nan 8.280 nan 0.000 0.516 144 K N 0.137 120.620 120.400 0.139 0.000 2.458 144 K HA -0.010 4.295 4.320 -0.025 0.000 0.194 144 K C -0.479 176.227 176.600 0.178 0.000 1.024 144 K CA -0.212 56.107 56.287 0.054 0.000 1.108 144 K CB 0.083 32.638 32.500 0.092 0.000 0.846 144 K HN 0.336 nan 8.250 nan 0.000 0.518 145 Y N 1.318 121.655 120.300 0.062 0.000 2.550 145 Y HA -0.119 4.414 4.550 -0.028 0.000 0.343 145 Y C 1.023 176.954 175.900 0.052 0.000 1.245 145 Y CA 0.524 58.633 58.100 0.015 0.000 1.462 145 Y CB 0.443 38.901 38.460 -0.004 0.000 1.340 145 Y HN 0.300 nan 8.280 nan 0.000 0.604 146 H N 0.000 119.129 119.070 0.098 0.000 2.539 146 H HA 0.000 4.542 4.556 -0.023 0.000 0.296 146 H CA 0.000 56.076 56.048 0.047 0.000 1.023 146 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496