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 3pi9_1_D DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.267 176.300 -0.055 0.000 1.140 2 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 2 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 3 L N 2.528 123.708 121.223 -0.071 0.000 2.467 3 L HA 0.253 4.581 4.340 -0.021 0.000 0.270 3 L C 0.846 177.681 176.870 -0.058 0.000 1.205 3 L CA 0.728 55.522 54.840 -0.076 0.000 0.828 3 L CB -0.005 41.991 42.059 -0.105 0.000 1.101 3 L HN 0.856 nan 8.230 nan 0.000 0.479 4 T N -0.563 113.961 114.554 -0.050 0.000 2.667 4 T HA 0.264 4.602 4.350 -0.021 0.000 0.305 4 T C 1.383 176.059 174.700 -0.040 0.000 1.022 4 T CA 0.163 62.240 62.100 -0.039 0.000 0.995 4 T CB 0.605 69.454 68.868 -0.032 0.000 1.026 4 T HN 0.617 nan 8.240 nan 0.000 0.527 5 A N -0.016 122.786 122.820 -0.030 0.000 1.877 5 A HA -0.078 4.230 4.320 -0.021 0.000 0.216 5 A C 2.369 179.939 177.584 -0.024 0.000 1.186 5 A CA 1.971 53.992 52.037 -0.026 0.000 0.620 5 A CB -1.309 17.681 19.000 -0.018 0.000 0.822 5 A HN 1.044 nan 8.150 nan 0.000 0.443 6 E N 0.388 120.575 120.200 -0.022 0.000 2.049 6 E HA -0.287 4.051 4.350 -0.021 0.000 0.198 6 E C 1.786 178.371 176.600 -0.025 0.000 1.007 6 E CA 1.801 58.190 56.400 -0.018 0.000 0.809 6 E CB -0.301 29.387 29.700 -0.020 0.000 0.749 6 E HN 0.776 nan 8.360 nan 0.000 0.450 7 E N 0.430 120.606 120.200 -0.040 0.000 2.106 7 E HA -0.139 4.199 4.350 -0.021 0.000 0.192 7 E C 2.222 178.777 176.600 -0.075 0.000 0.984 7 E CA 0.805 57.169 56.400 -0.060 0.000 0.806 7 E CB -0.073 29.581 29.700 -0.076 0.000 0.750 7 E HN 0.172 nan 8.360 nan 0.000 0.458 8 K N 0.540 120.899 120.400 -0.069 0.000 2.211 8 K HA -0.054 4.253 4.320 -0.021 0.000 0.203 8 K C 2.050 178.623 176.600 -0.044 0.000 1.050 8 K CA 0.834 57.074 56.287 -0.079 0.000 0.945 8 K CB 0.018 32.480 32.500 -0.064 0.000 0.732 8 K HN 0.076 nan 8.250 nan 0.000 0.451 9 A N 0.994 123.803 122.820 -0.017 0.000 1.854 9 A HA -0.046 4.262 4.320 -0.021 0.000 0.214 9 A C 2.306 179.919 177.584 0.047 0.000 1.192 9 A CA 1.569 53.615 52.037 0.015 0.000 0.611 9 A CB -0.782 18.227 19.000 0.015 0.000 0.832 9 A HN 0.333 nan 8.150 nan 0.000 0.442 10 A N -0.736 122.108 122.820 0.039 0.000 1.917 10 A HA -0.096 4.211 4.320 -0.021 0.000 0.219 10 A C 2.302 179.977 177.584 0.152 0.000 1.182 10 A CA 1.991 54.075 52.037 0.079 0.000 0.633 10 A CB -1.030 17.991 19.000 0.034 0.000 0.819 10 A HN 0.512 nan 8.150 nan 0.000 0.448 11 V N -0.435 119.513 119.914 0.055 0.000 2.453 11 V HA -0.170 3.937 4.120 -0.021 0.000 0.247 11 V C 2.696 178.946 176.094 0.259 0.000 1.048 11 V CA 2.567 64.890 62.300 0.038 0.000 1.049 11 V CB -0.685 30.877 31.823 -0.435 0.000 0.672 11 V HN 0.676 nan 8.190 nan 0.000 0.457 12 T N 0.167 114.813 114.554 0.153 0.000 2.821 12 T HA -0.081 4.257 4.350 -0.021 0.000 0.267 12 T C 1.972 176.825 174.700 0.255 0.000 1.046 12 T CA 1.346 63.567 62.100 0.202 0.000 1.139 12 T CB -0.375 68.551 68.868 0.097 0.000 0.871 12 T HN 0.570 nan 8.240 nan 0.000 0.454 13 A N 1.236 124.185 122.820 0.215 0.000 1.873 13 A HA 0.009 4.316 4.320 -0.021 0.000 0.215 13 A C 2.019 179.737 177.584 0.223 0.000 1.186 13 A CA 1.253 53.402 52.037 0.186 0.000 0.616 13 A CB -0.998 18.093 19.000 0.151 0.000 0.823 13 A HN 0.473 nan 8.150 nan 0.000 0.442 14 F N -0.853 119.207 119.950 0.183 0.000 2.134 14 F HA -0.165 4.346 4.527 -0.026 0.000 0.299 14 F C 2.185 178.061 175.800 0.126 0.000 1.097 14 F CA 1.652 59.732 58.000 0.134 0.000 1.264 14 F CB -0.280 38.842 39.000 0.203 0.000 1.001 14 F HN 0.536 nan 8.300 nan 0.000 0.479 15 W N 1.443 122.861 121.300 0.197 0.000 2.363 15 W HA -0.131 4.514 4.660 -0.026 0.000 0.296 15 W C 2.191 178.684 176.519 -0.044 0.000 1.212 15 W CA 1.365 58.775 57.345 0.108 0.000 1.260 15 W CB -0.797 28.848 29.460 0.307 0.000 1.131 15 W HN 0.187 nan 8.180 nan 0.000 0.530 16 G N 1.027 109.867 108.800 0.067 0.000 2.469 16 G HA2 -0.329 3.619 3.960 -0.021 0.000 0.220 16 G HA3 -0.329 3.619 3.960 -0.021 0.000 0.220 16 G C 1.451 176.243 174.900 -0.180 0.000 1.136 16 G CA 1.083 46.153 45.100 -0.049 0.000 0.759 16 G HN 0.270 nan 8.290 nan 0.000 0.562 17 K N -0.380 119.853 120.400 -0.279 0.000 2.432 17 K HA 0.172 4.479 4.320 -0.021 0.000 0.196 17 K C 0.351 176.791 176.600 -0.267 0.000 1.038 17 K CA -0.269 55.851 56.287 -0.278 0.000 0.986 17 K CB 0.464 32.774 32.500 -0.316 0.000 0.782 17 K HN 0.159 nan 8.250 nan 0.000 0.485 18 V N 2.796 122.418 119.914 -0.486 0.000 2.470 18 V HA 0.021 4.129 4.120 -0.021 0.000 0.276 18 V C 0.491 176.381 176.094 -0.340 0.000 1.040 18 V CA -0.493 61.542 62.300 -0.442 0.000 1.008 18 V CB 0.997 32.298 31.823 -0.870 0.000 0.990 18 V HN 0.078 nan 8.190 nan 0.000 0.477 19 K N 4.775 125.070 120.400 -0.175 0.000 2.171 19 K HA 0.160 4.468 4.320 -0.021 0.000 0.274 19 K C 0.944 177.442 176.600 -0.170 0.000 1.110 19 K CA 0.078 56.269 56.287 -0.159 0.000 0.952 19 K CB 0.773 33.199 32.500 -0.123 0.000 1.309 19 K HN 0.574 nan 8.250 nan 0.000 0.414 20 V N 3.268 123.067 119.914 -0.191 0.000 2.282 20 V HA -0.324 3.783 4.120 -0.021 0.000 0.249 20 V C 1.716 177.761 176.094 -0.082 0.000 1.057 20 V CA 1.991 64.201 62.300 -0.150 0.000 1.032 20 V CB -0.282 31.475 31.823 -0.111 0.000 0.645 20 V HN 0.678 nan 8.190 nan 0.000 0.447 21 D N 0.081 120.440 120.400 -0.068 0.000 2.137 21 D HA -0.243 4.384 4.640 -0.021 0.000 0.189 21 D C 2.117 178.387 176.300 -0.050 0.000 0.998 21 D CA 2.041 56.013 54.000 -0.046 0.000 0.839 21 D CB -0.302 40.470 40.800 -0.046 0.000 0.962 21 D HN 0.606 nan 8.370 nan 0.000 0.446 22 E N 0.292 120.452 120.200 -0.067 0.000 2.031 22 E HA -0.119 4.219 4.350 -0.021 0.000 0.193 22 E C 2.426 178.985 176.600 -0.069 0.000 0.994 22 E CA 0.699 57.058 56.400 -0.069 0.000 0.800 22 E CB -0.075 29.573 29.700 -0.087 0.000 0.752 22 E HN 0.028 nan 8.360 nan 0.000 0.447 23 V N 0.892 120.756 119.914 -0.083 0.000 2.343 23 V HA -0.206 3.902 4.120 -0.021 0.000 0.247 23 V C 2.276 178.332 176.094 -0.063 0.000 1.051 23 V CA 2.018 64.269 62.300 -0.081 0.000 1.036 23 V CB -0.969 30.789 31.823 -0.109 0.000 0.654 23 V HN 0.451 nan 8.190 nan 0.000 0.451 24 G N -0.001 108.770 108.800 -0.049 0.000 2.433 24 G HA2 -0.169 3.779 3.960 -0.021 0.000 0.216 24 G HA3 -0.169 3.779 3.960 -0.021 0.000 0.216 24 G C 1.653 176.544 174.900 -0.015 0.000 1.186 24 G CA 0.943 46.032 45.100 -0.019 0.000 0.779 24 G HN 0.577 nan 8.290 nan 0.000 0.543 25 G N 0.398 109.188 108.800 -0.016 0.000 2.440 25 G HA2 -0.207 3.740 3.960 -0.021 0.000 0.218 25 G HA3 -0.207 3.740 3.960 -0.021 0.000 0.218 25 G C 1.557 176.440 174.900 -0.028 0.000 1.154 25 G CA 1.275 46.368 45.100 -0.012 0.000 0.767 25 G HN 0.555 nan 8.290 nan 0.000 0.552 26 E N 0.499 120.675 120.200 -0.040 0.000 2.051 26 E HA -0.065 4.273 4.350 -0.021 0.000 0.192 26 E C 2.750 179.321 176.600 -0.048 0.000 0.991 26 E CA 1.134 57.506 56.400 -0.048 0.000 0.799 26 E CB -0.281 29.384 29.700 -0.057 0.000 0.748 26 E HN 0.333 nan 8.360 nan 0.000 0.449 27 A N 1.734 124.526 122.820 -0.046 0.000 1.877 27 A HA -0.154 4.153 4.320 -0.021 0.000 0.216 27 A C 2.285 179.850 177.584 -0.032 0.000 1.186 27 A CA 1.125 53.138 52.037 -0.041 0.000 0.620 27 A CB -0.797 18.172 19.000 -0.051 0.000 0.822 27 A HN 0.439 nan 8.150 nan 0.000 0.443 28 L N -0.474 120.730 121.223 -0.032 0.000 2.012 28 L HA -0.181 4.147 4.340 -0.021 0.000 0.210 28 L C 2.513 179.328 176.870 -0.092 0.000 1.073 28 L CA 2.234 57.040 54.840 -0.057 0.000 0.748 28 L CB -1.125 40.903 42.059 -0.051 0.000 0.891 28 L HN 0.473 nan 8.230 nan 0.000 0.431 29 G N -0.911 107.845 108.800 -0.073 0.000 2.402 29 G HA2 -0.253 3.695 3.960 -0.021 0.000 0.216 29 G HA3 -0.253 3.695 3.960 -0.021 0.000 0.216 29 G C 1.689 176.544 174.900 -0.074 0.000 1.162 29 G CA 0.426 45.483 45.100 -0.073 0.000 0.777 29 G HN 0.303 nan 8.290 nan 0.000 0.539 30 R N -0.679 119.781 120.500 -0.068 0.000 2.091 30 R HA -0.043 4.285 4.340 -0.021 0.000 0.238 30 R C 2.504 178.742 176.300 -0.103 0.000 1.136 30 R CA 1.242 57.292 56.100 -0.083 0.000 0.959 30 R CB -0.514 29.744 30.300 -0.070 0.000 0.856 30 R HN 0.356 nan 8.270 nan 0.000 0.437 31 L N 0.993 122.186 121.223 -0.051 0.000 2.013 31 L HA -0.215 4.112 4.340 -0.021 0.000 0.212 31 L C 1.996 178.832 176.870 -0.057 0.000 1.073 31 L CA 1.736 56.581 54.840 0.008 0.000 0.753 31 L CB -0.320 41.767 42.059 0.047 0.000 0.890 31 L HN 0.187 nan 8.230 nan 0.000 0.432 32 L N -2.003 119.172 121.223 -0.080 0.000 2.046 32 L HA -0.208 4.120 4.340 -0.021 0.000 0.208 32 L C 2.419 179.229 176.870 -0.101 0.000 1.077 32 L CA 1.039 55.833 54.840 -0.076 0.000 0.747 32 L CB -0.745 41.267 42.059 -0.078 0.000 0.896 32 L HN 0.137 nan 8.230 nan 0.000 0.432 33 V N -0.688 119.158 119.914 -0.112 0.000 2.358 33 V HA -0.200 3.908 4.120 -0.021 0.000 0.246 33 V C 2.293 178.275 176.094 -0.187 0.000 1.047 33 V CA 1.368 63.597 62.300 -0.118 0.000 1.035 33 V CB 0.043 31.806 31.823 -0.100 0.000 0.658 33 V HN 0.196 nan 8.190 nan 0.000 0.452 34 V N -1.864 117.869 119.914 -0.301 0.000 2.725 34 V HA -0.009 4.098 4.120 -0.021 0.000 0.247 34 V C 0.550 176.198 176.094 -0.744 0.000 1.058 34 V CA 0.961 62.944 62.300 -0.528 0.000 1.080 34 V CB -0.349 31.048 31.823 -0.711 0.000 0.713 34 V HN 0.597 nan 8.190 nan 0.000 0.465 35 Y N -0.814 119.250 120.300 -0.395 0.000 2.748 35 Y HA 0.412 4.962 4.550 -0.001 0.000 0.359 35 Y C -2.051 173.246 175.900 -1.003 0.000 1.030 35 Y CA -2.858 54.664 58.100 -0.963 0.000 1.169 35 Y CB 0.550 38.285 38.460 -1.209 0.000 1.127 35 Y HN 0.148 nan 8.280 nan 0.000 0.644 36 P HA -0.168 nan 4.420 nan 0.000 0.221 36 P C 1.274 178.588 177.300 0.023 0.000 1.145 36 P CA 1.630 64.678 63.100 -0.087 0.000 0.795 36 P CB -0.031 31.695 31.700 0.044 0.000 0.775 37 W N -0.209 121.174 121.300 0.139 0.000 2.425 37 W HA -0.133 4.519 4.660 -0.014 0.000 0.277 37 W C 1.684 178.309 176.519 0.176 0.000 1.231 37 W CA 1.588 58.999 57.345 0.109 0.000 1.248 37 W CB -2.553 26.963 29.460 0.094 0.000 1.117 37 W HN -0.091 nan 8.180 nan 0.000 0.568 38 T N -0.971 113.524 114.554 -0.098 0.000 2.822 38 T HA -0.329 4.008 4.350 -0.021 0.000 0.270 38 T C 1.554 176.517 174.700 0.439 0.000 1.064 38 T CA 1.928 64.209 62.100 0.302 0.000 1.131 38 T CB -0.853 68.063 68.868 0.081 0.000 0.858 38 T HN 0.506 nan 8.240 nan 0.000 0.483 39 Q N 0.619 120.555 119.800 0.228 0.000 2.197 39 Q HA -0.144 4.184 4.340 -0.021 0.000 0.207 39 Q C 2.514 178.599 176.000 0.141 0.000 0.984 39 Q CA 1.524 57.456 55.803 0.216 0.000 0.869 39 Q CB -0.346 28.462 28.738 0.116 0.000 0.906 39 Q HN 0.563 nan 8.270 nan 0.000 0.426 40 R N 0.170 120.679 120.500 0.016 0.000 2.200 40 R HA -0.139 4.188 4.340 -0.021 0.000 0.234 40 R C 1.313 177.411 176.300 -0.338 0.000 1.127 40 R CA 1.050 57.047 56.100 -0.173 0.000 0.989 40 R CB -0.034 30.107 30.300 -0.267 0.000 0.869 40 R HN 0.235 nan 8.270 nan 0.000 0.459 41 F N -1.374 118.469 119.950 -0.179 0.000 2.661 41 F HA 0.041 4.554 4.527 -0.023 0.000 0.298 41 F C 0.506 175.825 175.800 -0.802 0.000 1.137 41 F CA 0.382 58.081 58.000 -0.502 0.000 1.454 41 F CB 0.331 38.905 39.000 -0.711 0.000 1.103 41 F HN -0.072 nan 8.300 nan 0.000 0.577 42 F N -0.326 119.609 119.950 -0.024 0.000 2.835 42 F HA 0.210 4.726 4.527 -0.018 0.000 0.342 42 F C 1.272 177.102 175.800 0.050 0.000 1.202 42 F CA -0.945 56.936 58.000 -0.198 0.000 1.240 42 F CB -0.444 38.282 39.000 -0.457 0.000 1.005 42 F HN -0.133 nan 8.300 nan 0.000 0.507 43 E N -0.326 119.968 120.200 0.157 0.000 2.051 43 E HA -0.203 4.134 4.350 -0.021 0.000 0.192 43 E C 2.084 178.818 176.600 0.223 0.000 0.991 43 E CA 1.665 58.158 56.400 0.155 0.000 0.799 43 E CB -1.096 28.649 29.700 0.075 0.000 0.748 43 E HN 0.281 nan 8.360 nan 0.000 0.449 44 S N 0.357 116.216 115.700 0.265 0.000 2.440 44 S HA -0.187 4.271 4.470 -0.021 0.000 0.240 44 S C 1.600 176.362 174.600 0.269 0.000 1.014 44 S CA 0.999 59.349 58.200 0.250 0.000 0.980 44 S CB -0.665 62.695 63.200 0.267 0.000 0.775 44 S HN 0.178 nan 8.310 nan 0.000 0.499 45 F N 2.825 122.843 119.950 0.115 0.000 2.502 45 F HA 0.331 4.845 4.527 -0.021 0.000 0.298 45 F C 2.015 177.859 175.800 0.072 0.000 1.111 45 F CA 0.010 58.077 58.000 0.111 0.000 1.445 45 F CB -0.959 38.130 39.000 0.149 0.000 1.081 45 F HN 0.570 nan 8.300 nan 0.000 0.558 46 G N -0.364 108.556 108.800 0.199 0.000 2.445 46 G HA2 -0.231 3.717 3.960 -0.021 0.000 0.212 46 G HA3 -0.231 3.717 3.960 -0.021 0.000 0.212 46 G C -0.850 174.117 174.900 0.113 0.000 1.217 46 G CA -0.447 44.721 45.100 0.113 0.000 1.002 46 G HN 0.081 nan 8.290 nan 0.000 0.574 47 D N 1.186 121.631 120.400 0.076 0.000 2.402 47 D HA 0.304 4.931 4.640 -0.021 0.000 0.268 47 D C 1.257 177.601 176.300 0.072 0.000 1.294 47 D CA 0.489 54.526 54.000 0.062 0.000 0.945 47 D CB -0.203 40.621 40.800 0.041 0.000 1.112 47 D HN 0.488 nan 8.370 nan 0.000 0.517 48 L N 2.693 123.961 121.223 0.075 0.000 3.122 48 L HA 0.055 4.383 4.340 -0.021 0.000 0.274 48 L C 2.117 179.014 176.870 0.046 0.000 1.222 48 L CA -0.198 54.682 54.840 0.067 0.000 1.028 48 L CB 0.055 42.169 42.059 0.091 0.000 1.386 48 L HN 0.305 nan 8.230 nan 0.000 0.578 49 S N -0.434 115.290 115.700 0.040 0.000 2.399 49 S HA -0.191 4.267 4.470 -0.021 0.000 0.235 49 S C 1.090 175.702 174.600 0.020 0.000 1.063 49 S CA 1.848 60.065 58.200 0.029 0.000 1.070 49 S CB -0.882 62.333 63.200 0.025 0.000 0.904 49 S HN 0.587 nan 8.310 nan 0.000 0.456 50 T N -3.819 110.744 114.554 0.015 0.000 2.865 50 T HA 0.836 5.173 4.350 -0.021 0.000 0.294 50 T C 0.989 175.687 174.700 -0.003 0.000 1.119 50 T CA -0.434 61.669 62.100 0.005 0.000 1.007 50 T CB 1.397 70.267 68.868 0.004 0.000 1.225 50 T HN 0.305 nan 8.240 nan 0.000 0.515 51 A N 1.438 124.250 122.820 -0.013 0.000 1.859 51 A HA -0.180 4.128 4.320 -0.021 0.000 0.218 51 A C 1.915 179.490 177.584 -0.016 0.000 1.209 51 A CA 2.466 54.490 52.037 -0.021 0.000 0.639 51 A CB -1.449 17.534 19.000 -0.027 0.000 0.835 51 A HN 0.953 nan 8.150 nan 0.000 0.450 52 D N 0.156 120.549 120.400 -0.012 0.000 2.133 52 D HA -0.183 4.445 4.640 -0.021 0.000 0.192 52 D C 2.164 178.463 176.300 -0.002 0.000 1.001 52 D CA 1.820 55.815 54.000 -0.008 0.000 0.844 52 D CB -0.728 40.068 40.800 -0.006 0.000 0.944 52 D HN 0.506 nan 8.370 nan 0.000 0.447 53 A N 0.831 123.653 122.820 0.003 0.000 1.877 53 A HA -0.129 4.178 4.320 -0.021 0.000 0.216 53 A C 2.642 180.236 177.584 0.017 0.000 1.186 53 A CA 1.441 53.485 52.037 0.013 0.000 0.620 53 A CB -0.826 18.185 19.000 0.019 0.000 0.822 53 A HN 0.159 nan 8.150 nan 0.000 0.443 54 V N -0.058 119.862 119.914 0.011 0.000 2.261 54 V HA -0.275 3.832 4.120 -0.021 0.000 0.246 54 V C 2.685 178.779 176.094 -0.000 0.000 1.047 54 V CA 2.070 64.375 62.300 0.007 0.000 1.015 54 V CB -0.634 31.182 31.823 -0.012 0.000 0.642 54 V HN 0.498 nan 8.190 nan 0.000 0.446 55 M N 0.220 119.814 119.600 -0.011 0.000 2.213 55 M HA -0.075 4.392 4.480 -0.021 0.000 0.263 55 M C 1.600 177.896 176.300 -0.007 0.000 1.062 55 M CA 1.439 56.730 55.300 -0.016 0.000 1.105 55 M CB -1.327 31.259 32.600 -0.023 0.000 1.385 55 M HN 0.410 nan 8.290 nan 0.000 0.417 56 N N 0.239 118.938 118.700 -0.001 0.000 2.280 56 N HA -0.001 4.727 4.740 -0.021 0.000 0.192 56 N C 0.336 175.852 175.510 0.010 0.000 1.109 56 N CA -0.009 53.042 53.050 0.001 0.000 0.855 56 N CB -0.100 38.385 38.487 -0.002 0.000 0.974 56 N HN 0.336 nan 8.380 nan 0.000 0.482 57 N N 2.743 121.457 118.700 0.022 0.000 2.440 57 N HA 0.019 4.746 4.740 -0.021 0.000 0.265 57 N C -1.727 173.802 175.510 0.032 0.000 1.239 57 N CA -1.030 52.041 53.050 0.036 0.000 0.909 57 N CB 1.634 40.164 38.487 0.072 0.000 1.066 57 N HN -0.034 nan 8.380 nan 0.000 0.474 58 P HA -0.076 nan 4.420 nan 0.000 0.217 58 P C 0.958 178.260 177.300 0.003 0.000 1.151 58 P CA 1.317 64.418 63.100 0.001 0.000 0.828 58 P CB 0.363 32.052 31.700 -0.018 0.000 0.788 59 K N -0.413 119.967 120.400 -0.033 0.000 2.057 59 K HA -0.049 4.258 4.320 -0.021 0.000 0.206 59 K C 2.023 178.746 176.600 0.206 0.000 1.050 59 K CA 1.137 57.354 56.287 -0.116 0.000 0.935 59 K CB -1.092 31.044 32.500 -0.607 0.000 0.715 59 K HN 0.041 nan 8.250 nan 0.000 0.439 60 V N 2.111 122.201 119.914 0.293 0.000 2.252 60 V HA -0.302 3.805 4.120 -0.021 0.000 0.249 60 V C 2.259 178.444 176.094 0.152 0.000 1.056 60 V CA 1.902 64.342 62.300 0.232 0.000 1.022 60 V CB -0.471 31.411 31.823 0.097 0.000 0.641 60 V HN 0.326 nan 8.190 nan 0.000 0.445 61 K N -0.188 120.265 120.400 0.089 0.000 2.103 61 K HA -0.143 4.164 4.320 -0.021 0.000 0.207 61 K C 2.270 178.910 176.600 0.066 0.000 1.048 61 K CA 1.482 57.800 56.287 0.052 0.000 0.930 61 K CB -0.422 32.092 32.500 0.023 0.000 0.716 61 K HN 0.510 nan 8.250 nan 0.000 0.444 62 A N 0.487 123.362 122.820 0.091 0.000 1.855 62 A HA -0.210 4.098 4.320 -0.021 0.000 0.215 62 A C 1.925 179.587 177.584 0.129 0.000 1.191 62 A CA 1.732 53.821 52.037 0.088 0.000 0.613 62 A CB -0.809 18.234 19.000 0.071 0.000 0.829 62 A HN 0.340 nan 8.150 nan 0.000 0.442 63 H N -0.362 118.812 119.070 0.173 0.000 2.319 63 H HA -0.061 4.482 4.556 -0.023 0.000 0.299 63 H C 2.235 177.643 175.328 0.134 0.000 1.092 63 H CA 1.993 58.175 56.048 0.224 0.000 1.302 63 H CB -0.595 29.401 29.762 0.390 0.000 1.373 63 H HN 0.390 nan 8.280 nan 0.000 0.497 64 G N 0.716 109.575 108.800 0.099 0.000 2.547 64 G HA2 -0.385 3.563 3.960 -0.021 0.000 0.221 64 G HA3 -0.385 3.563 3.960 -0.021 0.000 0.221 64 G C 1.739 176.644 174.900 0.009 0.000 1.140 64 G CA 1.124 46.245 45.100 0.035 0.000 0.760 64 G HN 0.381 nan 8.290 nan 0.000 0.583 65 K N 0.386 120.790 120.400 0.007 0.000 2.001 65 K HA -0.065 4.242 4.320 -0.021 0.000 0.208 65 K C 2.623 179.234 176.600 0.018 0.000 1.048 65 K CA 1.198 57.492 56.287 0.012 0.000 0.932 65 K CB -0.256 32.251 32.500 0.012 0.000 0.715 65 K HN 0.190 nan 8.250 nan 0.000 0.437 66 K N 0.450 120.832 120.400 -0.029 0.000 2.059 66 K HA -0.187 4.120 4.320 -0.021 0.000 0.212 66 K C 2.125 178.739 176.600 0.024 0.000 1.050 66 K CA 1.811 58.077 56.287 -0.034 0.000 0.927 66 K CB -0.364 32.042 32.500 -0.157 0.000 0.714 66 K HN 0.026 nan 8.250 nan 0.000 0.447 67 V N 2.022 121.933 119.914 -0.005 0.000 2.237 67 V HA -0.251 3.856 4.120 -0.021 0.000 0.245 67 V C 2.403 178.651 176.094 0.257 0.000 1.046 67 V CA 1.485 63.861 62.300 0.127 0.000 1.007 67 V CB -0.440 31.444 31.823 0.101 0.000 0.638 67 V HN 0.319 nan 8.190 nan 0.000 0.445 68 L N 0.004 121.348 121.223 0.201 0.000 2.127 68 L HA -0.212 4.116 4.340 -0.021 0.000 0.211 68 L C 2.333 179.423 176.870 0.366 0.000 1.089 68 L CA 2.024 57.036 54.840 0.287 0.000 0.757 68 L CB -1.232 40.913 42.059 0.143 0.000 0.899 68 L HN 0.459 nan 8.230 nan 0.000 0.434 69 D N -0.776 119.765 120.400 0.235 0.000 2.097 69 D HA -0.141 4.486 4.640 -0.021 0.000 0.197 69 D C 2.319 178.763 176.300 0.240 0.000 0.984 69 D CA 1.628 55.753 54.000 0.209 0.000 0.826 69 D CB 0.066 40.938 40.800 0.120 0.000 0.973 69 D HN 0.331 nan 8.370 nan 0.000 0.460 70 S N -0.216 115.627 115.700 0.239 0.000 2.382 70 S HA -0.176 4.281 4.470 -0.021 0.000 0.228 70 S C 2.117 176.900 174.600 0.305 0.000 1.027 70 S CA 0.551 58.880 58.200 0.214 0.000 0.991 70 S CB -0.760 62.595 63.200 0.258 0.000 0.823 70 S HN 0.151 nan 8.310 nan 0.000 0.469 71 F N 2.279 122.409 119.950 0.299 0.000 2.126 71 F HA -0.051 4.469 4.527 -0.013 0.000 0.299 71 F C 2.867 178.767 175.800 0.167 0.000 1.096 71 F CA 1.742 59.908 58.000 0.276 0.000 1.255 71 F CB -0.557 38.603 39.000 0.267 0.000 0.997 71 F HN 0.210 nan 8.300 nan 0.000 0.479 72 S N -0.416 115.624 115.700 0.566 0.000 2.399 72 S HA -0.227 4.231 4.470 -0.021 0.000 0.231 72 S C 1.712 176.438 174.600 0.212 0.000 1.022 72 S CA 1.389 59.941 58.200 0.587 0.000 0.983 72 S CB -0.542 63.069 63.200 0.686 0.000 0.803 72 S HN 0.477 nan 8.310 nan 0.000 0.480 73 N N 1.294 120.068 118.700 0.123 0.000 2.171 73 N HA -0.023 4.704 4.740 -0.021 0.000 0.184 73 N C 1.791 177.235 175.510 -0.110 0.000 1.021 73 N CA 1.451 54.496 53.050 -0.008 0.000 0.854 73 N CB -0.690 37.796 38.487 -0.001 0.000 0.994 73 N HN 0.289 nan 8.380 nan 0.000 0.426 74 G N 0.475 109.199 108.800 -0.127 0.000 2.440 74 G HA2 -0.220 3.727 3.960 -0.021 0.000 0.218 74 G HA3 -0.220 3.727 3.960 -0.021 0.000 0.218 74 G C 1.362 176.165 174.900 -0.162 0.000 1.154 74 G CA 0.749 45.774 45.100 -0.125 0.000 0.767 74 G HN 0.255 nan 8.290 nan 0.000 0.552 75 M N 0.143 119.608 119.600 -0.226 0.000 2.446 75 M HA 0.019 4.486 4.480 -0.021 0.000 0.263 75 M C 2.105 178.279 176.300 -0.211 0.000 1.066 75 M CA 1.056 56.191 55.300 -0.275 0.000 1.087 75 M CB -0.451 31.862 32.600 -0.479 0.000 1.406 75 M HN 0.265 nan 8.290 nan 0.000 0.459 76 K N -1.107 119.132 120.400 -0.267 0.000 2.308 76 K HA 0.012 4.320 4.320 -0.021 0.000 0.197 76 K C 0.629 176.894 176.600 -0.558 0.000 1.049 76 K CA 0.513 56.553 56.287 -0.411 0.000 0.991 76 K CB 0.399 32.581 32.500 -0.529 0.000 0.836 76 K HN 0.391 nan 8.250 nan 0.000 0.500 77 H N 0.492 119.502 119.070 -0.100 0.000 2.490 77 H HA 0.149 4.692 4.556 -0.021 0.000 0.285 77 H C 1.045 176.316 175.328 -0.095 0.000 1.127 77 H CA -0.107 55.879 56.048 -0.102 0.000 0.993 77 H CB 0.086 29.769 29.762 -0.132 0.000 1.653 77 H HN 0.038 nan 8.280 nan 0.000 0.557 78 L N 0.041 121.232 121.223 -0.053 0.000 2.447 78 L HA -0.161 4.166 4.340 -0.021 0.000 0.225 78 L C 1.242 178.083 176.870 -0.049 0.000 1.148 78 L CA 1.131 55.928 54.840 -0.072 0.000 0.808 78 L CB 0.166 42.157 42.059 -0.114 0.000 0.928 78 L HN 0.173 nan 8.230 nan 0.000 0.448 79 D N -1.562 118.823 120.400 -0.026 0.000 2.423 79 D HA -0.024 4.603 4.640 -0.021 0.000 0.212 79 D C 0.334 176.622 176.300 -0.020 0.000 1.060 79 D CA 0.526 54.511 54.000 -0.026 0.000 0.872 79 D CB 0.428 41.214 40.800 -0.023 0.000 1.012 79 D HN 0.143 nan 8.370 nan 0.000 0.503 80 D N 0.485 120.879 120.400 -0.009 0.000 2.863 80 D HA 0.175 4.802 4.640 -0.021 0.000 0.323 80 D C 1.197 177.485 176.300 -0.021 0.000 1.286 80 D CA -0.122 53.861 54.000 -0.028 0.000 0.921 80 D CB -0.002 40.769 40.800 -0.048 0.000 1.024 80 D HN -0.082 nan 8.370 nan 0.000 0.505 81 L N 0.778 122.005 121.223 0.008 0.000 2.109 81 L HA -0.080 4.248 4.340 -0.021 0.000 0.207 81 L C 2.287 179.202 176.870 0.074 0.000 1.086 81 L CA 0.629 55.524 54.840 0.091 0.000 0.760 81 L CB -0.184 41.934 42.059 0.099 0.000 0.910 81 L HN 0.137 nan 8.230 nan 0.000 0.437 82 K N 0.360 120.740 120.400 -0.033 0.000 2.044 82 K HA -0.159 4.148 4.320 -0.021 0.000 0.210 82 K C 2.079 178.578 176.600 -0.168 0.000 1.049 82 K CA 1.704 57.898 56.287 -0.153 0.000 0.927 82 K CB -1.172 31.179 32.500 -0.248 0.000 0.713 82 K HN 0.401 nan 8.250 nan 0.000 0.443 83 G N 0.415 109.132 108.800 -0.138 0.000 2.402 83 G HA2 -0.194 3.753 3.960 -0.021 0.000 0.216 83 G HA3 -0.194 3.753 3.960 -0.021 0.000 0.216 83 G C 1.500 176.300 174.900 -0.167 0.000 1.162 83 G CA 1.207 46.220 45.100 -0.146 0.000 0.777 83 G HN 0.292 nan 8.290 nan 0.000 0.539 84 T N 0.482 114.924 114.554 -0.187 0.000 2.962 84 T HA 0.004 4.342 4.350 -0.021 0.000 0.270 84 T C 1.411 175.811 174.700 -0.500 0.000 1.088 84 T CA 0.684 62.571 62.100 -0.356 0.000 1.127 84 T CB -0.189 68.459 68.868 -0.367 0.000 0.883 84 T HN 0.247 nan 8.240 nan 0.000 0.493 85 F N 0.098 119.973 119.950 -0.126 0.000 2.682 85 F HA 0.549 5.064 4.527 -0.019 0.000 0.308 85 F C 2.011 177.747 175.800 -0.107 0.000 1.093 85 F CA -0.829 57.099 58.000 -0.120 0.000 1.244 85 F CB -0.279 38.628 39.000 -0.155 0.000 1.052 85 F HN 0.048 nan 8.300 nan 0.000 0.573 86 A N 0.610 123.431 122.820 0.002 0.000 1.892 86 A HA -0.166 4.141 4.320 -0.021 0.000 0.218 86 A C 2.500 180.083 177.584 -0.001 0.000 1.188 86 A CA 2.128 54.155 52.037 -0.017 0.000 0.631 86 A CB -1.123 17.841 19.000 -0.059 0.000 0.822 86 A HN 0.299 nan 8.150 nan 0.000 0.447 87 A N -0.216 122.596 122.820 -0.014 0.000 1.859 87 A HA -0.143 4.165 4.320 -0.021 0.000 0.217 87 A C 2.210 179.813 177.584 0.030 0.000 1.198 87 A CA 1.714 53.748 52.037 -0.005 0.000 0.629 87 A CB -0.821 18.167 19.000 -0.021 0.000 0.830 87 A HN 0.496 nan 8.150 nan 0.000 0.446 88 L N -0.689 120.587 121.223 0.089 0.000 2.042 88 L HA -0.201 4.127 4.340 -0.021 0.000 0.210 88 L C 2.935 179.902 176.870 0.162 0.000 1.076 88 L CA 1.548 56.501 54.840 0.187 0.000 0.749 88 L CB -0.554 41.699 42.059 0.323 0.000 0.893 88 L HN 0.531 nan 8.230 nan 0.000 0.432 89 S N -0.386 115.348 115.700 0.056 0.000 2.365 89 S HA -0.282 4.176 4.470 -0.021 0.000 0.225 89 S C 1.955 176.523 174.600 -0.054 0.000 1.039 89 S CA 1.792 59.967 58.200 -0.041 0.000 1.033 89 S CB -0.172 63.004 63.200 -0.040 0.000 0.887 89 S HN 0.404 nan 8.310 nan 0.000 0.447 90 E N -0.165 120.014 120.200 -0.036 0.000 2.085 90 E HA -0.186 4.152 4.350 -0.021 0.000 0.194 90 E C 2.127 178.693 176.600 -0.058 0.000 0.994 90 E CA 1.483 57.850 56.400 -0.055 0.000 0.801 90 E CB -0.231 29.448 29.700 -0.035 0.000 0.743 90 E HN 0.510 nan 8.360 nan 0.000 0.453 91 L N -0.134 121.064 121.223 -0.042 0.000 2.023 91 L HA -0.144 4.184 4.340 -0.021 0.000 0.205 91 L C 2.026 178.826 176.870 -0.116 0.000 1.073 91 L CA 1.945 56.727 54.840 -0.098 0.000 0.745 91 L CB -0.363 41.614 42.059 -0.138 0.000 0.900 91 L HN 0.096 nan 8.230 nan 0.000 0.435 92 H N -1.613 117.458 119.070 0.002 0.000 2.363 92 H HA -0.090 4.454 4.556 -0.020 0.000 0.301 92 H C 2.235 177.627 175.328 0.107 0.000 1.074 92 H CA 1.931 58.028 56.048 0.082 0.000 1.354 92 H CB -0.299 29.555 29.762 0.154 0.000 1.397 92 H HN 0.440 nan 8.280 nan 0.000 0.516 93 C N 0.284 119.674 119.300 0.150 0.000 2.541 93 C HA -0.078 4.370 4.460 -0.021 0.000 0.282 93 C C 2.272 177.234 174.990 -0.047 0.000 1.263 93 C CA 0.795 59.834 59.018 0.035 0.000 1.709 93 C CB -0.324 27.112 27.740 -0.507 0.000 2.097 93 C HN 0.620 nan 8.230 nan 0.000 0.480 94 D N 0.479 120.802 120.400 -0.129 0.000 2.149 94 D HA -0.063 4.565 4.640 -0.021 0.000 0.201 94 D C 2.060 178.163 176.300 -0.328 0.000 0.972 94 D CA 1.295 55.202 54.000 -0.154 0.000 0.835 94 D CB -0.228 40.518 40.800 -0.090 0.000 0.966 94 D HN 0.358 nan 8.370 nan 0.000 0.476 95 K N 0.120 120.346 120.400 -0.289 0.000 2.102 95 K HA 0.219 4.526 4.320 -0.021 0.000 0.206 95 K C 2.164 178.543 176.600 -0.369 0.000 1.031 95 K CA 0.171 56.290 56.287 -0.280 0.000 0.962 95 K CB -0.316 32.105 32.500 -0.131 0.000 0.811 95 K HN -0.055 nan 8.250 nan 0.000 0.453 96 L N 0.311 121.415 121.223 -0.199 0.000 2.141 96 L HA -0.104 4.224 4.340 -0.021 0.000 0.209 96 L C -0.076 176.884 176.870 0.151 0.000 1.094 96 L CA 0.847 55.684 54.840 -0.005 0.000 0.763 96 L CB -0.505 41.564 42.059 0.017 0.000 0.908 96 L HN 0.494 nan 8.230 nan 0.000 0.437 97 H N -1.772 117.421 119.070 0.205 0.000 2.826 97 H HA -0.099 4.445 4.556 -0.021 0.000 0.306 97 H C -0.278 175.219 175.328 0.282 0.000 1.235 97 H CA 0.134 56.324 56.048 0.237 0.000 1.150 97 H CB -2.273 27.600 29.762 0.186 0.000 1.409 97 H HN 0.082 nan 8.280 nan 0.000 0.420 98 V N 1.454 121.517 119.914 0.249 0.000 2.455 98 V HA 0.015 4.123 4.120 -0.021 0.000 0.273 98 V C 1.243 177.301 176.094 -0.060 0.000 1.045 98 V CA -0.246 62.032 62.300 -0.035 0.000 0.976 98 V CB 1.695 33.366 31.823 -0.252 0.000 0.993 98 V HN 0.324 nan 8.190 nan 0.000 0.475 99 D N 7.937 128.275 120.400 -0.103 0.000 2.424 99 D HA 0.062 4.689 4.640 -0.021 0.000 0.244 99 D C -1.350 174.645 176.300 -0.509 0.000 1.134 99 D CA -1.293 52.566 54.000 -0.235 0.000 0.881 99 D CB 2.009 42.724 40.800 -0.141 0.000 1.191 99 D HN 0.299 nan 8.370 nan 0.000 0.445 100 P HA -0.115 nan 4.420 nan 0.000 0.228 100 P C 0.921 178.001 177.300 -0.367 0.000 1.151 100 P CA 0.470 63.242 63.100 -0.545 0.000 0.770 100 P CB 0.475 32.192 31.700 0.029 0.000 0.786 101 E N 0.470 120.513 120.200 -0.262 0.000 2.153 101 E HA -0.123 4.214 4.350 -0.021 0.000 0.194 101 E C 1.708 178.215 176.600 -0.154 0.000 0.988 101 E CA 0.646 56.959 56.400 -0.144 0.000 0.811 101 E CB -0.475 29.159 29.700 -0.110 0.000 0.746 101 E HN 0.297 nan 8.360 nan 0.000 0.466 102 N N 0.244 118.794 118.700 -0.250 0.000 2.223 102 N HA -0.139 4.588 4.740 -0.021 0.000 0.185 102 N C 1.702 177.142 175.510 -0.116 0.000 1.016 102 N CA 0.747 53.678 53.050 -0.198 0.000 0.863 102 N CB -0.407 37.954 38.487 -0.210 0.000 0.983 102 N HN 0.171 nan 8.380 nan 0.000 0.429 103 F N 1.650 121.581 119.950 -0.032 0.000 2.202 103 F HA -0.085 4.428 4.527 -0.023 0.000 0.301 103 F C 2.248 178.043 175.800 -0.009 0.000 1.082 103 F CA 0.766 58.743 58.000 -0.038 0.000 1.313 103 F CB -0.691 38.283 39.000 -0.044 0.000 1.024 103 F HN -0.066 nan 8.300 nan 0.000 0.495 104 K N 0.403 120.889 120.400 0.143 0.000 2.097 104 K HA -0.062 4.245 4.320 -0.021 0.000 0.205 104 K C 2.094 178.730 176.600 0.059 0.000 1.050 104 K CA 0.867 57.209 56.287 0.092 0.000 0.938 104 K CB -0.524 32.006 32.500 0.049 0.000 0.718 104 K HN 0.208 nan 8.250 nan 0.000 0.442 105 L N 0.091 121.305 121.223 -0.016 0.000 2.017 105 L HA -0.180 4.147 4.340 -0.021 0.000 0.208 105 L C 2.177 179.084 176.870 0.061 0.000 1.073 105 L CA 0.598 55.388 54.840 -0.083 0.000 0.745 105 L CB -0.612 41.178 42.059 -0.448 0.000 0.894 105 L HN 0.149 nan 8.230 nan 0.000 0.432 106 L N 0.798 122.067 121.223 0.077 0.000 1.955 106 L HA -0.131 4.196 4.340 -0.021 0.000 0.213 106 L C 2.495 179.417 176.870 0.087 0.000 1.072 106 L CA 2.353 57.253 54.840 0.101 0.000 0.755 106 L CB -1.518 40.615 42.059 0.124 0.000 0.888 106 L HN 0.204 nan 8.230 nan 0.000 0.432 107 G N -0.590 108.283 108.800 0.123 0.000 2.556 107 G HA2 -0.398 3.549 3.960 -0.021 0.000 0.220 107 G HA3 -0.398 3.549 3.960 -0.021 0.000 0.220 107 G C 1.529 176.493 174.900 0.107 0.000 1.156 107 G CA 1.103 46.284 45.100 0.135 0.000 0.766 107 G HN 0.494 nan 8.290 nan 0.000 0.583 108 N N 0.168 118.935 118.700 0.112 0.000 2.120 108 N HA -0.096 4.631 4.740 -0.021 0.000 0.188 108 N C 2.376 177.944 175.510 0.098 0.000 1.024 108 N CA 1.228 54.346 53.050 0.113 0.000 0.852 108 N CB -0.506 38.055 38.487 0.123 0.000 1.003 108 N HN 0.223 nan 8.380 nan 0.000 0.424 109 V N 2.018 121.992 119.914 0.101 0.000 2.295 109 V HA -0.151 3.957 4.120 -0.021 0.000 0.246 109 V C 2.490 178.586 176.094 0.004 0.000 1.049 109 V CA 0.950 63.292 62.300 0.070 0.000 1.024 109 V CB -0.492 31.388 31.823 0.095 0.000 0.648 109 V HN 0.324 nan 8.190 nan 0.000 0.447 110 L N -0.139 121.071 121.223 -0.022 0.000 2.051 110 L HA -0.232 4.096 4.340 -0.021 0.000 0.214 110 L C 2.420 179.230 176.870 -0.100 0.000 1.076 110 L CA 1.890 56.675 54.840 -0.093 0.000 0.758 110 L CB -0.235 41.713 42.059 -0.186 0.000 0.890 110 L HN 0.235 nan 8.230 nan 0.000 0.433 111 V N -0.896 119.001 119.914 -0.029 0.000 2.358 111 V HA -0.243 3.864 4.120 -0.021 0.000 0.246 111 V C 2.470 178.518 176.094 -0.077 0.000 1.047 111 V CA 1.447 63.737 62.300 -0.016 0.000 1.035 111 V CB -0.136 31.782 31.823 0.159 0.000 0.658 111 V HN 0.268 nan 8.190 nan 0.000 0.452 112 V N -0.156 119.750 119.914 -0.012 0.000 2.407 112 V HA -0.216 3.892 4.120 -0.021 0.000 0.248 112 V C 2.396 178.448 176.094 -0.069 0.000 1.055 112 V CA 1.815 64.107 62.300 -0.012 0.000 1.049 112 V CB -0.458 31.373 31.823 0.013 0.000 0.662 112 V HN 0.420 nan 8.190 nan 0.000 0.455 113 V N -0.164 119.695 119.914 -0.092 0.000 2.307 113 V HA -0.236 3.872 4.120 -0.021 0.000 0.245 113 V C 2.303 178.329 176.094 -0.113 0.000 1.045 113 V CA 1.875 64.119 62.300 -0.093 0.000 1.024 113 V CB -0.578 31.196 31.823 -0.081 0.000 0.651 113 V HN 0.441 nan 8.190 nan 0.000 0.449 114 L N 0.403 121.490 121.223 -0.227 0.000 2.042 114 L HA -0.183 4.144 4.340 -0.021 0.000 0.210 114 L C 2.729 179.450 176.870 -0.248 0.000 1.076 114 L CA 1.715 56.391 54.840 -0.273 0.000 0.749 114 L CB -0.866 40.728 42.059 -0.776 0.000 0.893 114 L HN 0.359 nan 8.230 nan 0.000 0.432 115 A N -0.352 122.220 122.820 -0.413 0.000 1.969 115 A HA -0.200 4.108 4.320 -0.021 0.000 0.218 115 A C 2.462 180.073 177.584 0.045 0.000 1.169 115 A CA 1.361 53.360 52.037 -0.064 0.000 0.635 115 A CB -0.504 18.561 19.000 0.109 0.000 0.810 115 A HN 0.294 nan 8.150 nan 0.000 0.445 116 R N -0.258 120.235 120.500 -0.011 0.000 2.081 116 R HA -0.093 4.234 4.340 -0.021 0.000 0.235 116 R C 1.576 177.848 176.300 -0.046 0.000 1.131 116 R CA 1.553 57.641 56.100 -0.019 0.000 0.960 116 R CB -0.216 30.059 30.300 -0.042 0.000 0.856 116 R HN 0.557 nan 8.270 nan 0.000 0.436 117 N N -0.806 117.853 118.700 -0.068 0.000 2.416 117 N HA -0.071 4.656 4.740 -0.021 0.000 0.177 117 N C 0.770 176.006 175.510 -0.456 0.000 1.036 117 N CA 0.951 53.839 53.050 -0.270 0.000 0.901 117 N CB 0.235 38.527 38.487 -0.325 0.000 0.976 117 N HN 0.166 nan 8.380 nan 0.000 0.444 118 F N 0.013 119.969 119.950 0.009 0.000 2.724 118 F HA 0.285 4.796 4.527 -0.027 0.000 0.306 118 F C 1.860 177.733 175.800 0.120 0.000 1.100 118 F CA 0.130 58.190 58.000 0.101 0.000 1.255 118 F CB 0.078 39.240 39.000 0.270 0.000 1.072 118 F HN -0.062 nan 8.300 nan 0.000 0.589 119 G N 1.426 110.354 108.800 0.214 0.000 2.651 119 G HA2 -0.454 3.494 3.960 -0.021 0.000 0.315 119 G HA3 -0.454 3.494 3.960 -0.021 0.000 0.315 119 G C 1.229 176.255 174.900 0.209 0.000 1.258 119 G CA 0.906 46.103 45.100 0.162 0.000 1.002 119 G HN 0.301 nan 8.290 nan 0.000 0.551 120 K N 0.813 121.306 120.400 0.154 0.000 2.360 120 K HA 0.024 4.332 4.320 -0.021 0.000 0.201 120 K C 2.367 179.063 176.600 0.160 0.000 1.046 120 K CA 1.346 57.711 56.287 0.131 0.000 0.945 120 K CB -0.078 32.476 32.500 0.089 0.000 0.750 120 K HN 0.577 nan 8.250 nan 0.000 0.464 121 E N -0.129 120.219 120.200 0.247 0.000 2.150 121 E HA -0.137 4.200 4.350 -0.021 0.000 0.193 121 E C -0.326 176.441 176.600 0.279 0.000 0.985 121 E CA 0.505 57.090 56.400 0.307 0.000 0.814 121 E CB 0.140 30.126 29.700 0.478 0.000 0.752 121 E HN 0.127 nan 8.360 nan 0.000 0.466 122 F N 2.197 122.194 119.950 0.078 0.000 2.351 122 F HA 0.160 4.675 4.527 -0.021 0.000 0.362 122 F C -0.090 175.653 175.800 -0.094 0.000 1.131 122 F CA -0.605 57.291 58.000 -0.174 0.000 1.187 122 F CB 0.152 39.075 39.000 -0.128 0.000 1.434 122 F HN -0.217 nan 8.300 nan 0.000 0.553 123 T N 3.283 117.658 114.554 -0.298 0.000 2.849 123 T HA 0.322 4.660 4.350 -0.021 0.000 0.284 123 T C -1.783 172.733 174.700 -0.308 0.000 1.004 123 T CA -1.718 60.258 62.100 -0.206 0.000 1.021 123 T CB 1.264 70.055 68.868 -0.129 0.000 1.013 123 T HN 0.226 nan 8.240 nan 0.000 0.527 124 P HA -0.141 nan 4.420 nan 0.000 0.216 124 P C 1.785 178.975 177.300 -0.183 0.000 1.157 124 P CA 0.627 63.635 63.100 -0.153 0.000 0.880 124 P CB -0.229 31.424 31.700 -0.079 0.000 0.791 125 V N -0.850 118.972 119.914 -0.153 0.000 2.287 125 V HA -0.230 3.878 4.120 -0.021 0.000 0.248 125 V C 2.401 178.386 176.094 -0.181 0.000 1.053 125 V CA 1.758 63.978 62.300 -0.132 0.000 1.027 125 V CB -1.181 30.588 31.823 -0.090 0.000 0.646 125 V HN 0.059 nan 8.190 nan 0.000 0.447 126 L N -0.260 120.798 121.223 -0.274 0.000 2.093 126 L HA -0.149 4.179 4.340 -0.021 0.000 0.208 126 L C 2.488 179.097 176.870 -0.435 0.000 1.085 126 L CA 2.010 56.653 54.840 -0.329 0.000 0.755 126 L CB -0.886 40.922 42.059 -0.417 0.000 0.904 126 L HN 0.421 nan 8.230 nan 0.000 0.435 127 Q N -0.610 118.712 119.800 -0.797 0.000 2.061 127 Q HA -0.248 4.079 4.340 -0.021 0.000 0.204 127 Q C 2.103 178.024 176.000 -0.131 0.000 0.984 127 Q CA 2.001 57.416 55.803 -0.647 0.000 0.846 127 Q CB -0.182 28.208 28.738 -0.579 0.000 0.902 127 Q HN 0.589 nan 8.270 nan 0.000 0.421 128 A N 1.458 124.198 122.820 -0.132 0.000 1.892 128 A HA -0.260 4.047 4.320 -0.021 0.000 0.218 128 A C 1.755 179.322 177.584 -0.029 0.000 1.188 128 A CA 2.054 54.059 52.037 -0.053 0.000 0.631 128 A CB -0.835 18.127 19.000 -0.063 0.000 0.822 128 A HN 0.522 nan 8.150 nan 0.000 0.447 129 D N -1.336 119.028 120.400 -0.060 0.000 2.144 129 D HA -0.110 4.518 4.640 -0.021 0.000 0.199 129 D C 1.584 177.822 176.300 -0.103 0.000 0.984 129 D CA 1.031 54.973 54.000 -0.095 0.000 0.834 129 D CB -0.355 40.365 40.800 -0.134 0.000 0.955 129 D HN 0.487 nan 8.370 nan 0.000 0.465 130 F N 1.417 121.351 119.950 -0.028 0.000 2.234 130 F HA -0.095 4.423 4.527 -0.014 0.000 0.299 130 F C 2.548 178.400 175.800 0.086 0.000 1.087 130 F CA 0.770 58.811 58.000 0.068 0.000 1.340 130 F CB 0.015 39.131 39.000 0.193 0.000 1.031 130 F HN -0.124 nan 8.300 nan 0.000 0.500 131 Q N 0.541 120.470 119.800 0.214 0.000 2.170 131 Q HA -0.193 4.134 4.340 -0.021 0.000 0.203 131 Q C 2.048 178.101 176.000 0.088 0.000 0.976 131 Q CA 1.276 57.171 55.803 0.154 0.000 0.858 131 Q CB -0.410 28.391 28.738 0.104 0.000 0.907 131 Q HN 0.478 nan 8.270 nan 0.000 0.433 132 K N 0.192 120.609 120.400 0.028 0.000 2.057 132 K HA -0.076 4.231 4.320 -0.021 0.000 0.206 132 K C 2.278 178.862 176.600 -0.026 0.000 1.050 132 K CA 1.243 57.522 56.287 -0.013 0.000 0.935 132 K CB -0.217 32.253 32.500 -0.050 0.000 0.715 132 K HN -0.014 nan 8.250 nan 0.000 0.439 133 V N 1.999 121.881 119.914 -0.053 0.000 2.220 133 V HA -0.263 3.845 4.120 -0.021 0.000 0.246 133 V C 2.524 178.638 176.094 0.033 0.000 1.049 133 V CA 2.185 64.448 62.300 -0.062 0.000 1.003 133 V CB -0.882 30.861 31.823 -0.134 0.000 0.634 133 V HN 0.281 nan 8.190 nan 0.000 0.444 134 V N -0.604 119.423 119.914 0.189 0.000 2.688 134 V HA -0.151 3.957 4.120 -0.021 0.000 0.256 134 V C 2.319 178.482 176.094 0.116 0.000 1.084 134 V CA 2.022 64.484 62.300 0.270 0.000 1.103 134 V CB -1.294 30.724 31.823 0.325 0.000 0.688 134 V HN 0.423 nan 8.190 nan 0.000 0.480 135 A N 1.138 123.999 122.820 0.068 0.000 1.898 135 A HA 0.236 4.543 4.320 -0.021 0.000 0.214 135 A C 2.379 179.961 177.584 -0.004 0.000 1.183 135 A CA 1.352 53.413 52.037 0.039 0.000 0.622 135 A CB -1.320 17.698 19.000 0.031 0.000 0.824 135 A HN 0.662 nan 8.150 nan 0.000 0.444 136 G N -0.396 108.384 108.800 -0.033 0.000 2.418 136 G HA2 -0.129 3.818 3.960 -0.021 0.000 0.217 136 G HA3 -0.129 3.818 3.960 -0.021 0.000 0.217 136 G C 1.469 176.296 174.900 -0.121 0.000 1.158 136 G CA 1.333 46.397 45.100 -0.060 0.000 0.771 136 G HN 0.298 nan 8.290 nan 0.000 0.545 137 V N 1.252 121.033 119.914 -0.220 0.000 2.548 137 V HA -0.027 4.080 4.120 -0.021 0.000 0.249 137 V C 3.245 179.061 176.094 -0.463 0.000 1.055 137 V CA 1.744 63.730 62.300 -0.523 0.000 1.065 137 V CB -0.483 30.852 31.823 -0.813 0.000 0.681 137 V HN 0.480 nan 8.190 nan 0.000 0.462 138 A N 0.456 123.163 122.820 -0.188 0.000 1.877 138 A HA -0.224 4.084 4.320 -0.021 0.000 0.216 138 A C 2.095 179.709 177.584 0.050 0.000 1.186 138 A CA 2.044 54.060 52.037 -0.035 0.000 0.620 138 A CB -0.674 18.386 19.000 0.099 0.000 0.822 138 A HN 0.556 nan 8.150 nan 0.000 0.443 139 N N 0.463 119.201 118.700 0.064 0.000 2.069 139 N HA -0.131 4.597 4.740 -0.021 0.000 0.191 139 N C 1.914 177.565 175.510 0.234 0.000 1.031 139 N CA 1.695 54.850 53.050 0.175 0.000 0.852 139 N CB -0.654 37.871 38.487 0.062 0.000 1.018 139 N HN 0.460 nan 8.380 nan 0.000 0.423 140 A N 1.014 123.857 122.820 0.038 0.000 1.908 140 A HA -0.093 4.215 4.320 -0.021 0.000 0.218 140 A C 2.439 179.993 177.584 -0.050 0.000 1.181 140 A CA 1.049 53.092 52.037 0.010 0.000 0.627 140 A CB -0.845 18.138 19.000 -0.029 0.000 0.818 140 A HN 0.251 nan 8.150 nan 0.000 0.445 141 L N -0.838 120.222 121.223 -0.273 0.000 2.046 141 L HA -0.148 4.179 4.340 -0.021 0.000 0.208 141 L C 2.718 179.435 176.870 -0.256 0.000 1.077 141 L CA 1.085 55.645 54.840 -0.466 0.000 0.747 141 L CB -0.256 41.151 42.059 -1.087 0.000 0.896 141 L HN 0.408 nan 8.230 nan 0.000 0.432 142 A N -1.983 120.860 122.820 0.038 0.000 2.252 142 A HA -0.182 4.126 4.320 -0.021 0.000 0.207 142 A C 1.722 179.099 177.584 -0.346 0.000 1.194 142 A CA 0.548 52.733 52.037 0.248 0.000 0.809 142 A CB -0.876 18.491 19.000 0.611 0.000 0.814 142 A HN 0.500 nan 8.150 nan 0.000 0.482 143 H N 0.614 119.457 119.070 -0.380 0.000 2.387 143 H HA -0.088 4.455 4.556 -0.021 0.000 0.299 143 H C 1.887 176.966 175.328 -0.417 0.000 1.099 143 H CA 1.822 57.616 56.048 -0.424 0.000 1.315 143 H CB 0.124 29.813 29.762 -0.122 0.000 1.380 143 H HN 0.269 nan 8.280 nan 0.000 0.513 144 R N -0.140 120.102 120.500 -0.429 0.000 2.341 144 R HA -0.110 4.217 4.340 -0.021 0.000 0.213 144 R C 1.010 177.048 176.300 -0.437 0.000 1.082 144 R CA 0.771 56.611 56.100 -0.433 0.000 1.017 144 R CB -0.440 29.613 30.300 -0.412 0.000 0.860 144 R HN 0.542 nan 8.270 nan 0.000 0.473 145 Y N -0.739 119.409 120.300 -0.254 0.000 2.382 145 Y HA 0.077 4.614 4.550 -0.022 0.000 0.292 145 Y C 1.717 177.533 175.900 -0.139 0.000 1.151 145 Y CA 0.063 58.071 58.100 -0.154 0.000 1.198 145 Y CB -0.446 37.969 38.460 -0.076 0.000 1.195 145 Y HN 0.128 nan 8.280 nan 0.000 0.530 146 H N 0.000 119.124 119.070 0.090 0.000 2.539 146 H HA 0.000 4.543 4.556 -0.022 0.000 0.296 146 H CA 0.000 56.049 56.048 0.001 0.000 1.023 146 H CB 0.000 29.792 29.762 0.050 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496