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 3d3s_1_B DATA FIRST_RESID 1 DATA SEQUENCE RYHLRPPRRN DGAAIHQLVS ECPPLDLNSL YAYLLLCEHH AHTCVVAESP DATA SEQUENCE GGRIDGFVSA YLLPTRPDVL FVWQVAVHSR ARGHRLGRAX LGHILERQEC DATA SEQUENCE RHVRHLETTV GPDNQASRRT FAGLAGERGA HVSEQPFFDR QAFXXXXXXD DATA SEQUENCE EXLLRIGPF 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.113 176.300 -0.311 0.000 0.893 1 R CA 0.000 55.980 56.100 -0.201 0.000 0.921 1 R CB 0.000 30.125 30.300 -0.292 0.000 0.687 2 Y N 2.216 122.459 120.300 -0.095 0.000 2.310 2 Y HA 0.402 4.951 4.550 -0.002 0.000 0.326 2 Y C 0.130 176.020 175.900 -0.016 0.000 1.151 2 Y CA -0.496 57.557 58.100 -0.079 0.000 1.195 2 Y CB 0.900 39.276 38.460 -0.139 0.000 1.210 2 Y HN 0.077 nan 8.280 nan 0.000 0.483 3 H N 3.563 122.678 119.070 0.074 0.000 2.552 3 H HA 0.460 5.015 4.556 -0.002 0.000 0.311 3 H C -1.303 174.009 175.328 -0.027 0.000 1.071 3 H CA -0.519 55.536 56.048 0.013 0.000 1.307 3 H CB 0.233 29.997 29.762 0.002 0.000 1.416 3 H HN 0.578 nan 8.280 nan 0.000 0.464 4 L N 6.845 127.743 121.223 -0.541 0.000 2.307 4 L HA 0.585 4.924 4.340 -0.002 0.000 0.282 4 L C 0.065 176.469 176.870 -0.777 0.000 1.051 4 L CA -0.693 53.761 54.840 -0.644 0.000 0.804 4 L CB 1.074 42.620 42.059 -0.855 0.000 1.197 4 L HN 0.756 nan 8.230 nan 0.000 0.431 5 R N 2.004 122.235 120.500 -0.448 0.000 2.690 5 R HA 0.604 4.943 4.340 -0.002 0.000 0.269 5 R C -3.167 173.121 176.300 -0.021 0.000 1.037 5 R CA -1.921 54.074 56.100 -0.175 0.000 0.877 5 R CB 0.996 31.237 30.300 -0.099 0.000 1.255 5 R HN 0.151 nan 8.270 nan 0.000 0.467 6 P HA 0.135 nan 4.420 nan 0.000 0.269 6 P C -2.383 174.976 177.300 0.098 0.000 1.215 6 P CA -0.949 62.210 63.100 0.098 0.000 0.780 6 P CB 0.199 31.971 31.700 0.121 0.000 0.898 7 P HA 0.212 nan 4.420 nan 0.000 0.274 7 P C -0.508 176.850 177.300 0.097 0.000 1.237 7 P CA 0.016 63.193 63.100 0.127 0.000 0.793 7 P CB 1.161 32.984 31.700 0.206 0.000 0.977 8 R N 0.348 120.887 120.500 0.065 0.000 2.902 8 R HA 0.397 4.736 4.340 -0.002 0.000 0.258 8 R C 1.732 178.043 176.300 0.020 0.000 1.071 8 R CA -0.908 55.218 56.100 0.043 0.000 1.024 8 R CB 1.185 31.506 30.300 0.036 0.000 1.184 8 R HN 0.411 nan 8.270 nan 0.000 0.492 9 R N 0.695 121.197 120.500 0.004 0.000 2.103 9 R HA -0.172 4.167 4.340 -0.002 0.000 0.242 9 R C 1.046 177.334 176.300 -0.020 0.000 1.142 9 R CA 1.760 57.848 56.100 -0.019 0.000 0.960 9 R CB -0.109 30.175 30.300 -0.027 0.000 0.858 9 R HN 0.427 nan 8.270 nan 0.000 0.439 10 N N 0.706 119.400 118.700 -0.010 0.000 2.571 10 N HA -0.089 4.650 4.740 -0.002 0.000 0.189 10 N C 0.230 175.729 175.510 -0.019 0.000 1.154 10 N CA 0.762 53.804 53.050 -0.013 0.000 0.907 10 N CB 0.022 38.506 38.487 -0.006 0.000 0.977 10 N HN 0.277 nan 8.380 nan 0.000 0.449 11 D N -1.110 119.278 120.400 -0.020 0.000 2.333 11 D HA 0.060 4.699 4.640 -0.002 0.000 0.208 11 D C 1.822 178.076 176.300 -0.077 0.000 0.984 11 D CA 0.269 54.246 54.000 -0.038 0.000 0.873 11 D CB -0.173 40.614 40.800 -0.022 0.000 0.935 11 D HN 0.239 nan 8.370 nan 0.000 0.521 12 G N 1.369 110.132 108.800 -0.061 0.000 2.446 12 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 12 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 12 G C 1.723 176.581 174.900 -0.069 0.000 1.168 12 G CA 1.185 46.246 45.100 -0.066 0.000 0.771 12 G HN 0.363 nan 8.290 nan 0.000 0.551 13 A N 1.019 123.809 122.820 -0.051 0.000 1.902 13 A HA 0.274 4.593 4.320 -0.002 0.000 0.217 13 A C 2.791 180.347 177.584 -0.046 0.000 1.181 13 A CA 2.310 54.327 52.037 -0.033 0.000 0.623 13 A CB -0.698 18.286 19.000 -0.026 0.000 0.818 13 A HN 0.809 nan 8.150 nan 0.000 0.443 14 A N -0.339 122.433 122.820 -0.081 0.000 1.929 14 A HA 0.044 4.363 4.320 -0.002 0.000 0.216 14 A C 2.076 179.548 177.584 -0.187 0.000 1.176 14 A CA 1.268 53.243 52.037 -0.102 0.000 0.628 14 A CB -0.513 18.439 19.000 -0.080 0.000 0.816 14 A HN 0.478 nan 8.150 nan 0.000 0.444 15 I N -1.147 119.250 120.570 -0.288 0.000 2.252 15 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 15 I C 2.576 178.297 176.117 -0.660 0.000 1.102 15 I CA 1.523 62.494 61.300 -0.549 0.000 1.385 15 I CB -0.477 37.011 38.000 -0.854 0.000 1.064 15 I HN 0.538 nan 8.210 nan 0.000 0.414 16 H N 0.914 119.605 119.070 -0.631 0.000 2.321 16 H HA -0.235 4.320 4.556 -0.002 0.000 0.300 16 H C 2.198 177.305 175.328 -0.369 0.000 1.087 16 H CA 2.060 57.728 56.048 -0.633 0.000 1.319 16 H CB 0.168 29.781 29.762 -0.249 0.000 1.379 16 H HN 0.250 nan 8.280 nan 0.000 0.501 17 Q N 0.764 120.435 119.800 -0.214 0.000 2.124 17 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 17 Q C 2.527 178.418 176.000 -0.181 0.000 0.977 17 Q CA 1.400 57.101 55.803 -0.170 0.000 0.850 17 Q CB -0.551 28.152 28.738 -0.057 0.000 0.901 17 Q HN 0.459 nan 8.270 nan 0.000 0.429 18 L N -0.724 120.384 121.223 -0.193 0.000 1.994 18 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 18 L C 2.065 178.834 176.870 -0.168 0.000 1.071 18 L CA 1.673 56.441 54.840 -0.121 0.000 0.745 18 L CB -0.905 41.076 42.059 -0.131 0.000 0.892 18 L HN 0.132 nan 8.230 nan 0.000 0.431 19 V N -0.669 119.055 119.914 -0.317 0.000 2.287 19 V HA -0.324 3.795 4.120 -0.002 0.000 0.248 19 V C 2.822 178.777 176.094 -0.231 0.000 1.053 19 V CA 1.961 64.091 62.300 -0.284 0.000 1.027 19 V CB -1.056 30.499 31.823 -0.446 0.000 0.646 19 V HN 0.698 nan 8.190 nan 0.000 0.447 20 S N -0.365 115.153 115.700 -0.303 0.000 2.387 20 S HA -0.271 4.198 4.470 -0.002 0.000 0.230 20 S C 1.785 176.309 174.600 -0.127 0.000 1.035 20 S CA 2.029 60.100 58.200 -0.216 0.000 1.014 20 S CB -0.348 62.701 63.200 -0.251 0.000 0.836 20 S HN 0.761 nan 8.310 nan 0.000 0.466 21 E N -0.776 119.359 120.200 -0.108 0.000 2.502 21 E HA 0.082 4.431 4.350 -0.002 0.000 0.194 21 E C -0.118 176.391 176.600 -0.152 0.000 1.062 21 E CA -0.046 56.304 56.400 -0.083 0.000 0.867 21 E CB 0.048 29.763 29.700 0.024 0.000 0.888 21 E HN 0.411 nan 8.360 nan 0.000 0.510 22 C N 2.698 121.921 119.300 -0.127 0.000 2.792 22 C HA 0.276 4.735 4.460 -0.002 0.000 0.306 22 C C -2.126 172.815 174.990 -0.082 0.000 1.462 22 C CA -1.641 57.304 59.018 -0.121 0.000 1.640 22 C CB -0.869 26.814 27.740 -0.096 0.000 2.434 22 C HN 0.222 nan 8.230 nan 0.000 0.538 23 P HA 0.162 nan 4.420 nan 0.000 0.269 23 P C -2.085 175.193 177.300 -0.037 0.000 1.209 23 P CA -0.330 62.743 63.100 -0.045 0.000 0.776 23 P CB 0.461 32.136 31.700 -0.041 0.000 0.876 24 P HA 0.233 nan 4.420 nan 0.000 0.254 24 P C 0.235 177.541 177.300 0.011 0.000 1.620 24 P CA -0.211 62.888 63.100 -0.003 0.000 1.050 24 P CB 0.223 31.927 31.700 0.006 0.000 1.539 25 L N 0.655 121.880 121.223 0.003 0.000 2.514 25 L HA 0.048 4.387 4.340 -0.002 0.000 0.280 25 L C 0.682 177.574 176.870 0.037 0.000 1.223 25 L CA 0.206 55.059 54.840 0.022 0.000 0.864 25 L CB 0.006 42.067 42.059 0.002 0.000 1.118 25 L HN -0.057 nan 8.230 nan 0.000 0.494 26 D N 2.710 123.158 120.400 0.080 0.000 2.458 26 D HA 0.104 4.743 4.640 -0.002 0.000 0.243 26 D C -0.156 176.210 176.300 0.109 0.000 1.146 26 D CA -0.066 53.998 54.000 0.108 0.000 0.877 26 D CB 1.129 42.031 40.800 0.169 0.000 1.176 26 D HN 0.086 nan 8.370 nan 0.000 0.461 27 L N 4.571 125.853 121.223 0.098 0.000 2.282 27 L HA 0.171 4.510 4.340 -0.002 0.000 0.287 27 L C 0.129 177.136 176.870 0.228 0.000 1.075 27 L CA -0.430 54.474 54.840 0.106 0.000 0.839 27 L CB -0.132 41.934 42.059 0.012 0.000 1.219 27 L HN 0.171 nan 8.230 nan 0.000 0.434 28 N N 1.519 120.418 118.700 0.332 0.000 2.347 28 N HA 0.192 4.931 4.740 -0.002 0.000 0.253 28 N C -0.066 175.658 175.510 0.358 0.000 1.274 28 N CA -0.013 53.181 53.050 0.240 0.000 0.941 28 N CB 0.785 39.250 38.487 -0.037 0.000 1.200 28 N HN 0.698 nan 8.380 nan 0.000 0.514 29 S N 0.217 116.045 115.700 0.214 0.000 2.572 29 S HA -0.002 4.467 4.470 -0.002 0.000 0.279 29 S C 1.493 176.217 174.600 0.206 0.000 1.341 29 S CA -0.667 57.651 58.200 0.197 0.000 1.043 29 S CB 0.612 63.892 63.200 0.134 0.000 0.887 29 S HN 0.484 nan 8.310 nan 0.000 0.516 30 L N 2.030 123.230 121.223 -0.039 0.000 2.051 30 L HA -0.131 4.208 4.340 -0.002 0.000 0.214 30 L C 2.012 178.941 176.870 0.098 0.000 1.076 30 L CA 1.993 56.771 54.840 -0.102 0.000 0.758 30 L CB -1.851 39.995 42.059 -0.356 0.000 0.890 30 L HN 0.933 nan 8.230 nan 0.000 0.433 31 Y N 0.064 120.350 120.300 -0.023 0.000 2.165 31 Y HA -0.276 4.273 4.550 -0.002 0.000 0.286 31 Y C 2.422 178.319 175.900 -0.004 0.000 1.155 31 Y CA 2.215 60.311 58.100 -0.007 0.000 1.164 31 Y CB -0.388 38.071 38.460 -0.001 0.000 0.978 31 Y HN 0.282 nan 8.280 nan 0.000 0.513 32 A N -0.513 122.396 122.820 0.147 0.000 1.908 32 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 32 A C 1.939 179.410 177.584 -0.188 0.000 1.181 32 A CA 1.950 53.977 52.037 -0.016 0.000 0.627 32 A CB -1.433 17.526 19.000 -0.069 0.000 0.818 32 A HN 0.646 nan 8.150 nan 0.000 0.445 33 Y N -0.001 120.314 120.300 0.026 0.000 2.181 33 Y HA -0.129 4.420 4.550 -0.002 0.000 0.288 33 Y C 2.201 178.056 175.900 -0.075 0.000 1.146 33 Y CA 1.296 59.366 58.100 -0.051 0.000 1.164 33 Y CB -0.621 37.764 38.460 -0.125 0.000 0.982 33 Y HN 0.181 nan 8.280 nan 0.000 0.515 34 L N -0.743 120.470 121.223 -0.017 0.000 2.083 34 L HA -0.249 4.090 4.340 -0.002 0.000 0.209 34 L C 2.245 178.991 176.870 -0.207 0.000 1.083 34 L CA 1.132 55.894 54.840 -0.131 0.000 0.752 34 L CB -0.627 41.299 42.059 -0.221 0.000 0.899 34 L HN 0.291 nan 8.230 nan 0.000 0.433 35 L N -0.696 120.378 121.223 -0.250 0.000 2.083 35 L HA -0.228 4.111 4.340 -0.002 0.000 0.209 35 L C 2.513 179.381 176.870 -0.003 0.000 1.083 35 L CA 1.101 55.800 54.840 -0.235 0.000 0.752 35 L CB -0.406 41.616 42.059 -0.061 0.000 0.899 35 L HN 0.284 nan 8.230 nan 0.000 0.433 36 L N -0.946 120.369 121.223 0.152 0.000 2.012 36 L HA -0.277 4.062 4.340 -0.002 0.000 0.210 36 L C 2.763 179.769 176.870 0.227 0.000 1.073 36 L CA 1.346 56.379 54.840 0.322 0.000 0.748 36 L CB -0.712 41.580 42.059 0.388 0.000 0.891 36 L HN 0.381 nan 8.230 nan 0.000 0.431 37 C N -0.561 118.811 119.300 0.121 0.000 2.425 37 C HA -0.111 4.348 4.460 -0.002 0.000 0.277 37 C C 2.733 177.737 174.990 0.023 0.000 1.280 37 C CA 0.428 59.496 59.018 0.083 0.000 1.744 37 C CB -0.731 27.026 27.740 0.028 0.000 1.989 37 C HN 0.495 nan 8.230 nan 0.000 0.491 38 E N -0.101 120.032 120.200 -0.111 0.000 2.112 38 E HA -0.084 4.265 4.350 -0.002 0.000 0.190 38 E C 1.517 178.072 176.600 -0.074 0.000 0.979 38 E CA 1.316 57.596 56.400 -0.200 0.000 0.814 38 E CB -0.336 29.048 29.700 -0.526 0.000 0.762 38 E HN 0.797 nan 8.360 nan 0.000 0.460 39 H N -1.913 117.134 119.070 -0.038 0.000 2.855 39 H HA 0.198 4.753 4.556 -0.002 0.000 0.259 39 H C 0.599 175.739 175.328 -0.313 0.000 0.972 39 H CA 0.127 56.054 56.048 -0.202 0.000 1.213 39 H CB 0.711 30.266 29.762 -0.346 0.000 1.451 39 H HN 0.088 nan 8.280 nan 0.000 0.484 40 H N -0.444 118.771 119.070 0.242 0.000 2.575 40 H HA 0.360 4.915 4.556 -0.002 0.000 0.256 40 H C 1.306 176.570 175.328 -0.108 0.000 1.162 40 H CA 0.447 56.500 56.048 0.008 0.000 0.969 40 H CB 0.728 30.547 29.762 0.096 0.000 1.796 40 H HN 0.339 nan 8.280 nan 0.000 0.607 41 A N 1.283 124.202 122.820 0.164 0.000 1.972 41 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 41 A C 2.034 179.687 177.584 0.114 0.000 1.169 41 A CA 1.307 53.442 52.037 0.164 0.000 0.635 41 A CB -0.624 18.488 19.000 0.186 0.000 0.810 41 A HN 0.532 nan 8.150 nan 0.000 0.446 42 H N -0.334 118.813 119.070 0.127 0.000 2.521 42 H HA -0.039 4.516 4.556 -0.002 0.000 0.286 42 H C 1.247 176.639 175.328 0.106 0.000 1.034 42 H CA 1.638 57.746 56.048 0.100 0.000 1.278 42 H CB -1.010 28.802 29.762 0.084 0.000 1.386 42 H HN 0.535 nan 8.280 nan 0.000 0.567 43 T N -2.927 111.499 114.554 -0.214 0.000 3.091 43 T HA 0.363 4.712 4.350 -0.002 0.000 0.277 43 T C 0.451 175.132 174.700 -0.033 0.000 0.996 43 T CA -0.393 61.659 62.100 -0.080 0.000 0.897 43 T CB -0.665 68.171 68.868 -0.054 0.000 1.109 43 T HN 0.238 nan 8.240 nan 0.000 0.534 44 C N 0.568 119.861 119.300 -0.012 0.000 2.630 44 C HA 0.955 5.414 4.460 -0.002 0.000 0.346 44 C C -0.232 174.750 174.990 -0.013 0.000 1.245 44 C CA -0.719 58.276 59.018 -0.039 0.000 1.804 44 C CB 1.795 29.565 27.740 0.050 0.000 2.279 44 C HN 0.411 nan 8.230 nan 0.000 0.498 45 V N 1.420 121.280 119.914 -0.090 0.000 3.048 45 V HA 0.786 4.905 4.120 -0.002 0.000 0.303 45 V C -1.127 174.964 176.094 -0.004 0.000 1.214 45 V CA -0.344 61.928 62.300 -0.046 0.000 0.984 45 V CB 2.352 34.120 31.823 -0.091 0.000 1.054 45 V HN 0.963 nan 8.190 nan 0.000 0.430 46 V N 2.956 122.882 119.914 0.020 0.000 2.864 46 V HA 1.044 5.163 4.120 -0.002 0.000 0.314 46 V C -0.058 175.989 176.094 -0.080 0.000 1.073 46 V CA -0.318 62.010 62.300 0.047 0.000 0.956 46 V CB 1.671 33.552 31.823 0.096 0.000 1.023 46 V HN 1.669 nan 8.190 nan 0.000 0.435 47 A N 2.487 125.249 122.820 -0.096 0.000 2.273 47 A HA 0.729 5.048 4.320 -0.002 0.000 0.315 47 A C -0.299 177.288 177.584 0.006 0.000 1.256 47 A CA -0.487 51.470 52.037 -0.134 0.000 0.851 47 A CB 0.743 19.528 19.000 -0.360 0.000 1.172 47 A HN 0.997 nan 8.150 nan 0.000 0.508 48 E N 2.516 122.815 120.200 0.165 0.000 2.158 48 E HA 0.453 4.802 4.350 -0.002 0.000 0.271 48 E C 0.167 176.930 176.600 0.271 0.000 0.911 48 E CA -0.396 56.120 56.400 0.194 0.000 0.767 48 E CB 1.225 31.010 29.700 0.142 0.000 1.120 48 E HN 0.766 nan 8.360 nan 0.000 0.405 49 S N 3.577 119.399 115.700 0.204 0.000 2.600 49 S HA 0.167 4.636 4.470 -0.002 0.000 0.265 49 S C -1.712 172.843 174.600 -0.075 0.000 1.325 49 S CA -0.945 57.221 58.200 -0.057 0.000 1.002 49 S CB 0.979 64.154 63.200 -0.042 0.000 0.921 49 S HN 0.416 nan 8.310 nan 0.000 0.554 50 P HA -0.053 nan 4.420 nan 0.000 0.217 50 P C 1.358 178.618 177.300 -0.066 0.000 1.151 50 P CA 1.838 64.879 63.100 -0.099 0.000 0.849 50 P CB -0.416 31.214 31.700 -0.117 0.000 0.787 51 G N -2.443 106.319 108.800 -0.063 0.000 2.985 51 G HA2 0.273 4.231 3.960 -0.002 0.000 0.209 51 G HA3 0.273 4.231 3.960 -0.002 0.000 0.209 51 G C 1.020 175.902 174.900 -0.029 0.000 1.165 51 G CA 0.426 45.500 45.100 -0.044 0.000 0.776 51 G HN 0.448 nan 8.290 nan 0.000 0.541 52 G N -0.627 108.162 108.800 -0.018 0.000 2.141 52 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.231 52 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.231 52 G C 0.391 175.293 174.900 0.002 0.000 0.984 52 G CA 0.111 45.209 45.100 -0.002 0.000 0.660 52 G HN 0.667 nan 8.290 nan 0.000 0.525 53 R N -0.140 120.361 120.500 0.002 0.000 2.441 53 R HA 0.636 4.975 4.340 -0.002 0.000 0.284 53 R C 0.401 176.714 176.300 0.021 0.000 1.070 53 R CA -0.444 55.651 56.100 -0.008 0.000 1.047 53 R CB 0.315 30.598 30.300 -0.029 0.000 1.016 53 R HN 0.223 nan 8.270 nan 0.000 0.477 54 I N 3.831 124.392 120.570 -0.016 0.000 2.291 54 I HA 0.087 4.256 4.170 -0.002 0.000 0.290 54 I C -0.023 176.065 176.117 -0.048 0.000 1.050 54 I CA 0.130 61.419 61.300 -0.019 0.000 1.245 54 I CB 1.374 39.351 38.000 -0.039 0.000 1.405 54 I HN 0.624 nan 8.210 nan 0.000 0.478 55 D N 4.576 124.939 120.400 -0.063 0.000 2.398 55 D HA 0.230 4.869 4.640 -0.002 0.000 0.210 55 D C 0.635 176.838 176.300 -0.162 0.000 1.094 55 D CA 0.323 54.261 54.000 -0.103 0.000 0.839 55 D CB 1.203 41.953 40.800 -0.084 0.000 0.963 55 D HN 0.615 nan 8.370 nan 0.000 0.506 56 G N 0.156 108.852 108.800 -0.174 0.000 2.696 56 G HA2 0.516 4.475 3.960 -0.002 0.000 0.295 56 G HA3 0.516 4.475 3.960 -0.002 0.000 0.295 56 G C -1.932 172.976 174.900 0.014 0.000 1.398 56 G CA -0.617 44.403 45.100 -0.134 0.000 0.920 56 G HN -0.039 nan 8.290 nan 0.000 0.492 57 F N 1.257 121.117 119.950 -0.149 0.000 2.628 57 F HA 0.679 5.205 4.527 -0.001 0.000 0.309 57 F C -1.583 174.159 175.800 -0.095 0.000 1.108 57 F CA -0.835 57.097 58.000 -0.114 0.000 0.971 57 F CB 2.184 41.116 39.000 -0.113 0.000 1.279 57 F HN 0.475 nan 8.300 nan 0.000 0.441 58 V N 4.275 123.680 119.914 -0.847 0.000 2.577 58 V HA 0.554 4.673 4.120 -0.002 0.000 0.303 58 V C -0.863 174.569 176.094 -1.104 0.000 1.042 58 V CA -0.665 61.169 62.300 -0.776 0.000 0.872 58 V CB 1.992 33.594 31.823 -0.369 0.000 0.998 58 V HN 0.874 nan 8.190 nan 0.000 0.423 59 S N 3.451 118.674 115.700 -0.796 0.000 2.451 59 S HA 0.957 5.426 4.470 -0.002 0.000 0.301 59 S C -0.340 174.255 174.600 -0.009 0.000 1.116 59 S CA -0.212 57.801 58.200 -0.312 0.000 1.093 59 S CB 1.953 65.150 63.200 -0.005 0.000 1.017 59 S HN 1.522 nan 8.310 nan 0.000 0.482 60 A N 1.864 124.725 122.820 0.068 0.000 2.612 60 A HA 0.862 5.181 4.320 -0.002 0.000 0.293 60 A C -1.606 176.060 177.584 0.137 0.000 1.075 60 A CA -1.068 50.990 52.037 0.035 0.000 0.680 60 A CB 1.002 19.972 19.000 -0.050 0.000 1.279 60 A HN 1.712 nan 8.150 nan 0.000 0.411 61 Y N -1.411 118.949 120.300 0.099 0.000 2.624 61 Y HA 0.694 5.243 4.550 -0.001 0.000 0.334 61 Y C -1.136 174.846 175.900 0.136 0.000 1.155 61 Y CA -1.401 56.745 58.100 0.077 0.000 1.046 61 Y CB 0.654 39.085 38.460 -0.047 0.000 1.316 61 Y HN 0.601 nan 8.280 nan 0.000 0.457 62 L N 3.274 124.689 121.223 0.319 0.000 2.439 62 L HA 0.275 4.614 4.340 -0.002 0.000 0.269 62 L C -0.040 177.013 176.870 0.304 0.000 1.179 62 L CA -0.579 54.408 54.840 0.245 0.000 0.828 62 L CB 0.579 42.769 42.059 0.219 0.000 1.106 62 L HN 0.594 nan 8.230 nan 0.000 0.467 63 L N 4.559 125.908 121.223 0.209 0.000 2.360 63 L HA 0.105 4.444 4.340 -0.002 0.000 0.276 63 L C -1.309 175.651 176.870 0.149 0.000 1.121 63 L CA -1.534 53.420 54.840 0.189 0.000 0.845 63 L CB 0.830 42.953 42.059 0.107 0.000 1.143 63 L HN 0.411 nan 8.230 nan 0.000 0.452 64 P HA -0.165 nan 4.420 nan 0.000 0.216 64 P C 1.388 178.722 177.300 0.056 0.000 1.150 64 P CA 1.321 64.472 63.100 0.085 0.000 0.843 64 P CB 0.103 31.834 31.700 0.051 0.000 0.787 65 T N -5.322 109.257 114.554 0.041 0.000 3.057 65 T HA 0.138 4.487 4.350 -0.002 0.000 0.254 65 T C 1.018 175.731 174.700 0.023 0.000 1.094 65 T CA 0.212 62.325 62.100 0.021 0.000 1.088 65 T CB -0.067 68.803 68.868 0.003 0.000 0.934 65 T HN -0.150 nan 8.240 nan 0.000 0.497 66 R N 1.776 122.300 120.500 0.038 0.000 2.629 66 R HA 0.284 4.623 4.340 -0.002 0.000 0.275 66 R C -2.468 173.874 176.300 0.070 0.000 1.719 66 R CA -1.817 54.305 56.100 0.037 0.000 1.472 66 R CB 1.531 31.839 30.300 0.013 0.000 1.237 66 R HN 0.191 nan 8.270 nan 0.000 0.589 67 P HA -0.115 nan 4.420 nan 0.000 0.228 67 P C 0.360 177.734 177.300 0.124 0.000 1.151 67 P CA 0.933 64.096 63.100 0.105 0.000 0.770 67 P CB 0.306 32.062 31.700 0.094 0.000 0.786 68 D N -0.600 119.867 120.400 0.112 0.000 2.328 68 D HA 0.022 4.661 4.640 -0.002 0.000 0.226 68 D C 0.171 176.575 176.300 0.173 0.000 1.066 68 D CA -0.194 53.892 54.000 0.144 0.000 0.861 68 D CB -0.302 40.572 40.800 0.124 0.000 0.912 68 D HN 0.011 nan 8.370 nan 0.000 0.521 69 V N 1.460 121.469 119.914 0.159 0.000 2.409 69 V HA 0.255 4.374 4.120 -0.002 0.000 0.291 69 V C -0.392 175.807 176.094 0.175 0.000 1.020 69 V CA -1.119 61.300 62.300 0.198 0.000 0.848 69 V CB 1.739 33.657 31.823 0.159 0.000 0.990 69 V HN 0.076 nan 8.190 nan 0.000 0.430 70 L N 5.849 127.173 121.223 0.168 0.000 2.265 70 L HA 0.556 4.895 4.340 -0.002 0.000 0.288 70 L C -0.790 176.111 176.870 0.052 0.000 1.058 70 L CA 0.108 55.004 54.840 0.093 0.000 0.809 70 L CB 0.723 42.811 42.059 0.048 0.000 1.179 70 L HN 0.566 nan 8.230 nan 0.000 0.429 71 F N 5.816 125.655 119.950 -0.185 0.000 2.404 71 F HA 0.566 5.092 4.527 -0.002 0.000 0.354 71 F C -0.609 174.998 175.800 -0.322 0.000 1.122 71 F CA -0.541 57.282 58.000 -0.296 0.000 1.080 71 F CB 1.164 39.864 39.000 -0.500 0.000 1.131 71 F HN 0.205 nan 8.300 nan 0.000 0.471 72 V N 8.276 127.674 119.914 -0.860 0.000 2.350 72 V HA 0.035 4.154 4.120 -0.002 0.000 0.276 72 V C 0.089 175.894 176.094 -0.482 0.000 1.028 72 V CA -0.471 61.571 62.300 -0.430 0.000 0.860 72 V CB 0.981 32.742 31.823 -0.104 0.000 0.990 72 V HN 0.998 nan 8.190 nan 0.000 0.453 73 W N 4.159 125.322 121.300 -0.228 0.000 2.651 73 W HA 0.184 4.843 4.660 -0.002 0.000 0.311 73 W C 0.613 177.148 176.519 0.026 0.000 1.114 73 W CA 0.660 58.024 57.345 0.031 0.000 1.490 73 W CB 0.158 29.757 29.460 0.230 0.000 1.182 73 W HN 0.462 nan 8.180 nan 0.000 0.495 74 Q N 0.327 120.183 119.800 0.093 0.000 2.375 74 Q HA 0.436 4.775 4.340 -0.002 0.000 0.271 74 Q C -1.141 174.829 176.000 -0.049 0.000 1.074 74 Q CA -0.766 55.032 55.803 -0.009 0.000 0.808 74 Q CB 3.055 31.731 28.738 -0.104 0.000 1.327 74 Q HN -0.057 nan 8.270 nan 0.000 0.441 75 V N -1.441 118.461 119.914 -0.020 0.000 2.407 75 V HA 0.941 5.060 4.120 -0.002 0.000 0.291 75 V C -0.840 175.228 176.094 -0.043 0.000 1.018 75 V CA -0.638 61.612 62.300 -0.082 0.000 0.842 75 V CB 1.139 32.879 31.823 -0.139 0.000 0.996 75 V HN 0.790 nan 8.190 nan 0.000 0.426 76 A N 4.844 127.654 122.820 -0.018 0.000 2.287 76 A HA 0.868 5.187 4.320 -0.002 0.000 0.317 76 A C -0.450 177.113 177.584 -0.036 0.000 1.220 76 A CA -0.369 51.664 52.037 -0.007 0.000 0.835 76 A CB 1.631 20.654 19.000 0.039 0.000 1.180 76 A HN 2.208 nan 8.150 nan 0.000 0.500 77 V N 4.095 123.977 119.914 -0.053 0.000 2.525 77 V HA 0.411 4.530 4.120 -0.002 0.000 0.299 77 V C -0.362 175.717 176.094 -0.026 0.000 1.034 77 V CA -0.658 61.608 62.300 -0.057 0.000 0.863 77 V CB 1.257 33.029 31.823 -0.084 0.000 0.999 77 V HN 1.003 nan 8.190 nan 0.000 0.423 78 H N 4.406 123.429 119.070 -0.078 0.000 2.790 78 H HA 0.143 4.698 4.556 -0.002 0.000 0.358 78 H C 1.529 176.845 175.328 -0.019 0.000 1.103 78 H CA 1.013 57.033 56.048 -0.048 0.000 1.426 78 H CB 2.056 31.793 29.762 -0.041 0.000 1.424 78 H HN 1.039 nan 8.280 nan 0.000 0.599 79 S N 4.645 120.188 115.700 -0.262 0.000 2.402 79 S HA -0.281 4.188 4.470 -0.002 0.000 0.233 79 S C 1.864 176.556 174.600 0.154 0.000 1.030 79 S CA 1.460 59.633 58.200 -0.044 0.000 1.003 79 S CB -0.311 62.826 63.200 -0.105 0.000 0.813 79 S HN 0.838 nan 8.310 nan 0.000 0.477 80 R N 1.568 122.318 120.500 0.416 0.000 2.285 80 R HA 0.269 4.608 4.340 -0.002 0.000 0.213 80 R C 1.721 178.176 176.300 0.257 0.000 1.068 80 R CA 0.993 57.261 56.100 0.279 0.000 1.004 80 R CB -0.433 29.991 30.300 0.207 0.000 0.873 80 R HN 0.466 nan 8.270 nan 0.000 0.467 81 A N 1.083 124.053 122.820 0.250 0.000 2.430 81 A HA 0.249 4.568 4.320 -0.002 0.000 0.243 81 A C 0.152 177.935 177.584 0.332 0.000 1.254 81 A CA -0.613 51.588 52.037 0.274 0.000 0.914 81 A CB 0.100 19.102 19.000 0.003 0.000 0.998 81 A HN 0.069 nan 8.150 nan 0.000 0.515 82 R N -0.708 119.906 120.500 0.191 0.000 2.774 82 R HA 0.323 4.662 4.340 -0.002 0.000 0.269 82 R C 1.093 177.414 176.300 0.035 0.000 1.068 82 R CA 0.836 56.996 56.100 0.100 0.000 1.180 82 R CB -0.083 30.237 30.300 0.033 0.000 1.077 82 R HN 0.814 nan 8.270 nan 0.000 0.513 83 G N 1.014 109.791 108.800 -0.038 0.000 2.176 83 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.252 83 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.252 83 G C 0.283 175.014 174.900 -0.282 0.000 1.024 83 G CA 0.362 45.372 45.100 -0.151 0.000 0.755 83 G HN 0.798 nan 8.290 nan 0.000 0.507 84 H N -0.772 118.310 119.070 0.021 0.000 3.078 84 H HA 0.188 4.743 4.556 -0.002 0.000 0.263 84 H C 1.405 176.733 175.328 -0.000 0.000 1.177 84 H CA -0.065 56.002 56.048 0.033 0.000 1.128 84 H CB 0.581 30.399 29.762 0.092 0.000 1.623 84 H HN 0.503 nan 8.280 nan 0.000 0.592 85 R N 1.130 121.670 120.500 0.065 0.000 3.301 85 R HA -0.189 4.150 4.340 -0.002 0.000 0.249 85 R C 1.116 177.410 176.300 -0.009 0.000 0.964 85 R CA 0.044 56.149 56.100 0.008 0.000 0.653 85 R CB -1.283 29.012 30.300 -0.008 0.000 1.043 85 R HN 0.173 nan 8.270 nan 0.000 0.454 86 L N -0.160 121.058 121.223 -0.009 0.000 2.083 86 L HA -0.045 4.294 4.340 -0.002 0.000 0.209 86 L C 2.385 179.176 176.870 -0.132 0.000 1.083 86 L CA 2.498 57.288 54.840 -0.083 0.000 0.752 86 L CB -0.634 41.331 42.059 -0.157 0.000 0.899 86 L HN 0.419 nan 8.230 nan 0.000 0.433 87 G N -1.139 107.576 108.800 -0.141 0.000 2.440 87 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 87 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 87 G C 1.863 176.634 174.900 -0.215 0.000 1.154 87 G CA 0.821 45.803 45.100 -0.197 0.000 0.767 87 G HN 0.347 nan 8.290 nan 0.000 0.552 88 R N 0.535 120.931 120.500 -0.173 0.000 2.075 88 R HA 0.214 4.553 4.340 -0.002 0.000 0.232 88 R C 1.994 178.228 176.300 -0.111 0.000 1.126 88 R CA 0.635 56.643 56.100 -0.153 0.000 0.963 88 R CB -0.335 29.904 30.300 -0.103 0.000 0.858 88 R HN 0.388 nan 8.270 nan 0.000 0.435 92 G N -0.001 108.745 108.800 -0.090 0.000 2.469 92 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.219 92 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.219 92 G C 1.115 175.983 174.900 -0.053 0.000 1.150 92 G CA 1.855 46.905 45.100 -0.083 0.000 0.763 92 G HN 0.523 nan 8.290 nan 0.000 0.561 93 H N 0.437 119.443 119.070 -0.106 0.000 2.353 93 H HA 0.045 4.600 4.556 -0.002 0.000 0.300 93 H C 2.552 177.825 175.328 -0.090 0.000 1.090 93 H CA 1.616 57.609 56.048 -0.092 0.000 1.327 93 H CB -0.152 29.553 29.762 -0.094 0.000 1.383 93 H HN 0.355 nan 8.280 nan 0.000 0.508 94 I N 0.080 120.660 120.570 0.016 0.000 2.163 94 I HA -0.288 3.881 4.170 -0.002 0.000 0.243 94 I C 2.105 178.156 176.117 -0.110 0.000 1.085 94 I CA 1.232 62.507 61.300 -0.042 0.000 1.347 94 I CB -0.228 37.749 38.000 -0.038 0.000 1.044 94 I HN 0.300 nan 8.210 nan 0.000 0.408 95 L N 0.059 121.194 121.223 -0.147 0.000 2.275 95 L HA -0.157 4.182 4.340 -0.002 0.000 0.215 95 L C 2.026 178.790 176.870 -0.178 0.000 1.119 95 L CA 1.064 55.784 54.840 -0.199 0.000 0.790 95 L CB -0.401 41.465 42.059 -0.322 0.000 0.919 95 L HN 0.262 nan 8.230 nan 0.000 0.443 96 E N -0.442 119.653 120.200 -0.175 0.000 2.478 96 E HA 0.025 4.374 4.350 -0.002 0.000 0.194 96 E C 0.469 176.974 176.600 -0.159 0.000 1.045 96 E CA -0.162 56.141 56.400 -0.163 0.000 0.868 96 E CB 0.340 29.938 29.700 -0.171 0.000 0.885 96 E HN 0.377 nan 8.360 nan 0.000 0.505 97 R N 0.967 121.372 120.500 -0.158 0.000 2.594 97 R HA 0.046 4.385 4.340 -0.002 0.000 0.272 97 R C 1.256 177.508 176.300 -0.080 0.000 1.074 97 R CA 0.006 56.036 56.100 -0.117 0.000 1.105 97 R CB 0.497 30.746 30.300 -0.086 0.000 1.008 97 R HN 0.120 nan 8.270 nan 0.000 0.472 98 Q N 1.432 121.195 119.800 -0.062 0.000 2.173 98 Q HA -0.262 4.077 4.340 -0.002 0.000 0.208 98 Q C 0.711 176.684 176.000 -0.046 0.000 0.989 98 Q CA 1.951 57.719 55.803 -0.057 0.000 0.872 98 Q CB 0.201 28.917 28.738 -0.037 0.000 0.909 98 Q HN 0.517 nan 8.270 nan 0.000 0.420 99 E N -1.163 119.039 120.200 0.003 0.000 2.338 99 E HA -0.094 4.255 4.350 -0.002 0.000 0.197 99 E C 1.079 177.703 176.600 0.039 0.000 1.007 99 E CA 0.662 57.093 56.400 0.051 0.000 0.849 99 E CB 0.119 29.909 29.700 0.151 0.000 0.774 99 E HN 0.286 nan 8.360 nan 0.000 0.506 100 C N 0.664 119.958 119.300 -0.010 0.000 2.884 100 C HA 0.188 4.647 4.460 -0.002 0.000 0.287 100 C C 1.742 176.693 174.990 -0.066 0.000 1.310 100 C CA -0.578 58.428 59.018 -0.020 0.000 1.725 100 C CB -0.902 26.811 27.740 -0.045 0.000 2.060 100 C HN 0.447 nan 8.230 nan 0.000 0.618 101 R N 0.549 120.961 120.500 -0.146 0.000 2.159 101 R HA -0.141 4.198 4.340 -0.002 0.000 0.237 101 R C 0.890 177.049 176.300 -0.235 0.000 1.131 101 R CA 1.680 57.632 56.100 -0.246 0.000 0.982 101 R CB -0.700 29.366 30.300 -0.391 0.000 0.868 101 R HN 0.636 nan 8.270 nan 0.000 0.453 102 H N -0.252 118.846 119.070 0.046 0.000 2.549 102 H HA 0.269 4.823 4.556 -0.002 0.000 0.279 102 H C -0.417 174.962 175.328 0.085 0.000 1.018 102 H CA -0.657 55.427 56.048 0.061 0.000 1.175 102 H CB 0.815 30.610 29.762 0.055 0.000 1.485 102 H HN -0.110 nan 8.280 nan 0.000 0.543 103 V N 1.965 121.975 119.914 0.160 0.000 2.529 103 V HA -0.003 4.116 4.120 -0.002 0.000 0.292 103 V C 0.907 177.158 176.094 0.261 0.000 1.028 103 V CA 0.704 63.111 62.300 0.178 0.000 1.074 103 V CB 0.925 32.807 31.823 0.099 0.000 0.958 103 V HN 0.538 nan 8.190 nan 0.000 0.481 104 R N 2.354 123.038 120.500 0.307 0.000 2.476 104 R HA 0.336 4.674 4.340 -0.002 0.000 0.276 104 R C -0.128 176.386 176.300 0.356 0.000 0.941 104 R CA -0.276 56.020 56.100 0.327 0.000 1.088 104 R CB 0.531 30.951 30.300 0.200 0.000 1.216 104 R HN 0.847 nan 8.270 nan 0.000 0.533 105 H N -0.220 119.037 119.070 0.312 0.000 3.085 105 H HA 0.369 4.924 4.556 -0.003 0.000 0.356 105 H C -1.658 173.847 175.328 0.295 0.000 1.178 105 H CA -0.512 55.647 56.048 0.184 0.000 1.214 105 H CB 1.254 31.066 29.762 0.084 0.000 1.881 105 H HN -0.134 nan 8.280 nan 0.000 0.538 106 L N 3.608 124.903 121.223 0.121 0.000 2.334 106 L HA 0.516 4.855 4.340 -0.002 0.000 0.276 106 L C -0.514 176.354 176.870 -0.002 0.000 1.014 106 L CA -0.632 54.291 54.840 0.138 0.000 0.815 106 L CB 1.930 44.112 42.059 0.204 0.000 1.268 106 L HN 0.732 nan 8.230 nan 0.000 0.428 107 E N 0.985 121.175 120.200 -0.017 0.000 2.317 107 E HA 0.583 4.932 4.350 -0.002 0.000 0.270 107 E C -1.209 175.079 176.600 -0.520 0.000 0.885 107 E CA -0.494 55.858 56.400 -0.080 0.000 0.760 107 E CB 3.178 33.013 29.700 0.226 0.000 1.227 107 E HN 0.457 nan 8.360 nan 0.000 0.434 108 T N 0.195 114.401 114.554 -0.580 0.000 2.739 108 T HA 0.462 4.811 4.350 -0.002 0.000 0.303 108 T C -1.447 172.986 174.700 -0.445 0.000 1.389 108 T CA -0.499 61.092 62.100 -0.848 0.000 1.001 108 T CB 1.699 69.959 68.868 -1.013 0.000 1.436 108 T HN 0.556 nan 8.240 nan 0.000 0.500 109 T N -0.386 113.961 114.554 -0.346 0.000 2.912 109 T HA 0.764 5.113 4.350 -0.002 0.000 0.288 109 T C -0.325 174.251 174.700 -0.206 0.000 1.030 109 T CA -0.630 61.301 62.100 -0.281 0.000 1.020 109 T CB 1.178 69.773 68.868 -0.455 0.000 1.056 109 T HN 1.033 nan 8.240 nan 0.000 0.480 110 V N -0.467 119.357 119.914 -0.150 0.000 2.531 110 V HA 1.000 5.119 4.120 -0.002 0.000 0.301 110 V C 0.160 176.233 176.094 -0.034 0.000 1.034 110 V CA -0.048 62.210 62.300 -0.069 0.000 0.865 110 V CB 0.864 32.660 31.823 -0.045 0.000 0.995 110 V HN 1.445 nan 8.190 nan 0.000 0.424 111 G N 3.638 112.437 108.800 -0.002 0.000 2.694 111 G HA2 0.588 4.547 3.960 -0.002 0.000 0.246 111 G HA3 0.588 4.547 3.960 -0.002 0.000 0.246 111 G C -2.647 172.274 174.900 0.034 0.000 1.205 111 G CA -0.203 44.913 45.100 0.027 0.000 0.891 111 G HN 0.418 nan 8.290 nan 0.000 0.515 112 P HA -0.009 nan 4.420 nan 0.000 0.218 112 P C 1.036 178.357 177.300 0.035 0.000 1.146 112 P CA 1.792 64.913 63.100 0.034 0.000 0.813 112 P CB 0.071 31.791 31.700 0.033 0.000 0.778 113 D N -1.743 118.685 120.400 0.047 0.000 2.350 113 D HA -0.034 4.605 4.640 -0.002 0.000 0.213 113 D C 0.280 176.606 176.300 0.043 0.000 1.031 113 D CA 0.380 54.409 54.000 0.049 0.000 0.861 113 D CB -0.313 40.533 40.800 0.075 0.000 0.926 113 D HN 0.226 nan 8.370 nan 0.000 0.520 114 N N 0.399 119.123 118.700 0.041 0.000 2.550 114 N HA -0.059 4.680 4.740 -0.002 0.000 0.277 114 N C 0.619 176.157 175.510 0.047 0.000 1.595 114 N CA -0.278 52.800 53.050 0.046 0.000 0.888 114 N CB 0.111 38.639 38.487 0.068 0.000 1.424 114 N HN -0.192 nan 8.380 nan 0.000 0.501 115 Q N 0.532 120.352 119.800 0.033 0.000 2.170 115 Q HA 0.088 4.427 4.340 -0.002 0.000 0.203 115 Q C 1.717 177.739 176.000 0.036 0.000 0.976 115 Q CA 1.668 57.491 55.803 0.032 0.000 0.858 115 Q CB -0.176 28.575 28.738 0.022 0.000 0.907 115 Q HN 0.660 nan 8.270 nan 0.000 0.433 116 A N 0.172 123.008 122.820 0.026 0.000 2.067 116 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 116 A C 2.403 180.000 177.584 0.023 0.000 1.158 116 A CA 1.238 53.283 52.037 0.014 0.000 0.661 116 A CB -0.423 18.573 19.000 -0.006 0.000 0.801 116 A HN 0.268 nan 8.150 nan 0.000 0.452 117 S N -0.415 115.321 115.700 0.061 0.000 2.400 117 S HA -0.251 4.218 4.470 -0.002 0.000 0.234 117 S C 2.083 176.822 174.600 0.231 0.000 1.049 117 S CA 1.770 60.056 58.200 0.144 0.000 1.039 117 S CB -0.325 63.048 63.200 0.288 0.000 0.856 117 S HN 0.692 nan 8.310 nan 0.000 0.465 118 R N 0.344 120.945 120.500 0.169 0.000 2.096 118 R HA 0.001 4.340 4.340 -0.002 0.000 0.235 118 R C 2.500 178.876 176.300 0.127 0.000 1.127 118 R CA 0.987 57.191 56.100 0.173 0.000 0.968 118 R CB -0.222 30.128 30.300 0.083 0.000 0.861 118 R HN 0.221 nan 8.270 nan 0.000 0.440 119 R N 0.184 120.715 120.500 0.052 0.000 2.083 119 R HA -0.084 4.255 4.340 -0.002 0.000 0.237 119 R C 2.253 178.533 176.300 -0.034 0.000 1.137 119 R CA 1.757 57.861 56.100 0.007 0.000 0.951 119 R CB -1.233 29.059 30.300 -0.013 0.000 0.851 119 R HN 0.257 nan 8.270 nan 0.000 0.434 120 T N 1.255 115.746 114.554 -0.106 0.000 2.684 120 T HA -0.114 4.235 4.350 -0.002 0.000 0.267 120 T C 1.739 176.247 174.700 -0.319 0.000 1.036 120 T CA 1.566 63.504 62.100 -0.271 0.000 1.148 120 T CB -0.294 68.303 68.868 -0.451 0.000 0.863 120 T HN 0.121 nan 8.240 nan 0.000 0.436 121 F N 1.381 121.307 119.950 -0.039 0.000 2.206 121 F HA 0.184 4.710 4.527 -0.002 0.000 0.298 121 F C 2.612 178.399 175.800 -0.021 0.000 1.090 121 F CA 0.506 58.486 58.000 -0.033 0.000 1.323 121 F CB -0.795 38.176 39.000 -0.047 0.000 1.028 121 F HN 0.111 nan 8.300 nan 0.000 0.492 122 A N 0.446 123.346 122.820 0.134 0.000 1.933 122 A HA -0.037 4.282 4.320 -0.002 0.000 0.218 122 A C 2.563 180.161 177.584 0.023 0.000 1.175 122 A CA 1.741 53.817 52.037 0.064 0.000 0.628 122 A CB -1.558 17.469 19.000 0.045 0.000 0.814 122 A HN 0.392 nan 8.150 nan 0.000 0.444 123 G N 0.008 108.805 108.800 -0.005 0.000 2.459 123 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.217 123 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.217 123 G C 1.496 176.388 174.900 -0.015 0.000 1.183 123 G CA 1.235 46.321 45.100 -0.024 0.000 0.776 123 G HN 0.482 nan 8.290 nan 0.000 0.552 124 L N 1.591 122.801 121.223 -0.021 0.000 1.990 124 L HA -0.046 4.293 4.340 -0.002 0.000 0.213 124 L C 3.136 180.057 176.870 0.085 0.000 1.072 124 L CA 2.542 57.391 54.840 0.015 0.000 0.755 124 L CB -0.912 41.153 42.059 0.010 0.000 0.889 124 L HN 0.268 nan 8.230 nan 0.000 0.432 125 A N -0.708 122.172 122.820 0.100 0.000 1.948 125 A HA -0.154 4.165 4.320 -0.002 0.000 0.220 125 A C 2.336 179.919 177.584 -0.001 0.000 1.177 125 A CA 1.849 53.926 52.037 0.067 0.000 0.636 125 A CB -1.642 17.365 19.000 0.013 0.000 0.815 125 A HN 0.590 nan 8.150 nan 0.000 0.449 126 G N -0.790 108.003 108.800 -0.012 0.000 2.402 126 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.216 126 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.216 126 G C 1.384 176.273 174.900 -0.019 0.000 1.162 126 G CA 0.905 45.984 45.100 -0.035 0.000 0.777 126 G HN 0.650 nan 8.290 nan 0.000 0.539 127 E N -0.336 119.866 120.200 0.003 0.000 2.338 127 E HA 0.034 4.383 4.350 -0.002 0.000 0.197 127 E C 1.885 178.501 176.600 0.028 0.000 1.007 127 E CA 0.289 56.694 56.400 0.008 0.000 0.849 127 E CB 0.086 29.788 29.700 0.002 0.000 0.774 127 E HN 0.280 nan 8.360 nan 0.000 0.506 128 R N -0.735 119.801 120.500 0.059 0.000 2.629 128 R HA 0.150 4.489 4.340 -0.002 0.000 0.386 128 R C 0.301 176.641 176.300 0.066 0.000 1.071 128 R CA 0.229 56.396 56.100 0.113 0.000 1.104 128 R CB 1.180 31.646 30.300 0.277 0.000 1.370 128 R HN 0.113 nan 8.270 nan 0.000 0.574 129 G N 1.250 110.040 108.800 -0.017 0.000 2.390 129 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.299 129 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.299 129 G C 0.010 174.812 174.900 -0.163 0.000 1.002 129 G CA 0.613 45.660 45.100 -0.089 0.000 0.979 129 G HN 0.481 nan 8.290 nan 0.000 0.513 130 A N -0.216 122.478 122.820 -0.210 0.000 2.344 130 A HA 0.952 5.271 4.320 -0.002 0.000 0.307 130 A C -0.042 177.317 177.584 -0.375 0.000 1.151 130 A CA -0.749 51.129 52.037 -0.264 0.000 0.842 130 A CB 1.127 19.916 19.000 -0.352 0.000 1.350 130 A HN 0.528 nan 8.150 nan 0.000 0.459 131 H N -1.049 117.940 119.070 -0.135 0.000 2.731 131 H HA 0.542 5.098 4.556 0.000 0.000 0.368 131 H C -1.290 173.982 175.328 -0.094 0.000 1.168 131 H CA -0.710 55.287 56.048 -0.085 0.000 1.181 131 H CB 1.813 31.534 29.762 -0.068 0.000 1.743 131 H HN 0.360 nan 8.280 nan 0.000 0.547 132 V N 2.019 121.972 119.914 0.065 0.000 2.394 132 V HA 0.235 4.354 4.120 -0.002 0.000 0.282 132 V C -0.045 176.060 176.094 0.017 0.000 1.031 132 V CA -0.408 61.902 62.300 0.017 0.000 0.881 132 V CB 1.238 33.075 31.823 0.023 0.000 0.982 132 V HN 0.703 nan 8.190 nan 0.000 0.451 133 S N 4.098 119.795 115.700 -0.005 0.000 2.521 133 S HA 0.649 5.118 4.470 -0.002 0.000 0.295 133 S C -0.613 173.987 174.600 0.000 0.000 1.098 133 S CA -0.938 57.263 58.200 0.002 0.000 0.999 133 S CB 1.747 64.951 63.200 0.007 0.000 1.034 133 S HN 0.909 nan 8.310 nan 0.000 0.483 134 E N 1.622 121.826 120.200 0.007 0.000 2.277 134 E HA 0.675 5.024 4.350 -0.002 0.000 0.266 134 E C -1.068 175.546 176.600 0.022 0.000 0.901 134 E CA -1.004 55.401 56.400 0.009 0.000 0.782 134 E CB 1.690 31.393 29.700 0.005 0.000 1.228 134 E HN 0.532 nan 8.360 nan 0.000 0.424 135 Q N 1.377 121.197 119.800 0.034 0.000 2.391 135 Q HA 0.324 4.662 4.340 -0.002 0.000 0.279 135 Q C -2.766 173.273 176.000 0.065 0.000 1.028 135 Q CA -2.412 53.416 55.803 0.043 0.000 0.836 135 Q CB 2.427 31.188 28.738 0.039 0.000 1.414 135 Q HN 0.362 nan 8.270 nan 0.000 0.397 136 P HA -0.006 nan 4.420 nan 0.000 0.264 136 P C -0.331 177.034 177.300 0.107 0.000 1.193 136 P CA 0.192 63.355 63.100 0.106 0.000 0.763 136 P CB 0.203 31.966 31.700 0.104 0.000 0.810 137 F N 3.461 123.356 119.950 -0.092 0.000 2.206 137 F HA 0.113 4.639 4.527 -0.002 0.000 0.298 137 F C 0.522 176.128 175.800 -0.323 0.000 1.090 137 F CA 0.791 58.624 58.000 -0.278 0.000 1.323 137 F CB -0.193 38.498 39.000 -0.514 0.000 1.028 137 F HN 0.080 nan 8.300 nan 0.000 0.492 138 F N 1.286 121.283 119.950 0.078 0.000 2.399 138 F HA 0.275 4.801 4.527 -0.002 0.000 0.334 138 F C 0.452 176.237 175.800 -0.026 0.000 1.097 138 F CA -1.380 56.608 58.000 -0.020 0.000 1.076 138 F CB 0.305 39.408 39.000 0.173 0.000 1.162 138 F HN -0.032 nan 8.300 nan 0.000 0.495 139 D N 1.082 121.566 120.400 0.140 0.000 2.411 139 D HA 0.156 4.795 4.640 -0.002 0.000 0.251 139 D C 1.145 177.501 176.300 0.094 0.000 1.201 139 D CA -0.661 53.382 54.000 0.072 0.000 0.996 139 D CB 0.524 41.326 40.800 0.004 0.000 1.101 139 D HN 0.551 nan 8.370 nan 0.000 0.504 140 R N -0.214 120.318 120.500 0.054 0.000 2.316 140 R HA -0.105 4.234 4.340 -0.002 0.000 0.202 140 R C 0.954 177.272 176.300 0.030 0.000 1.029 140 R CA 0.981 57.110 56.100 0.049 0.000 1.018 140 R CB -0.434 29.886 30.300 0.032 0.000 0.888 140 R HN 0.591 nan 8.270 nan 0.000 0.471 141 Q N 0.669 120.475 119.800 0.011 0.000 2.398 141 Q HA 0.239 4.578 4.340 -0.002 0.000 0.204 141 Q C 0.500 176.471 176.000 -0.049 0.000 0.932 141 Q CA 0.336 56.129 55.803 -0.017 0.000 0.916 141 Q CB 0.547 29.266 28.738 -0.032 0.000 1.024 141 Q HN 0.395 nan 8.270 nan 0.000 0.504 142 A N 0.918 123.709 122.820 -0.049 0.000 2.498 142 A HA 0.243 4.562 4.320 -0.002 0.000 0.239 142 A C -0.283 177.235 177.584 -0.110 0.000 1.068 142 A CA -0.243 51.677 52.037 -0.195 0.000 0.766 142 A CB -0.408 18.508 19.000 -0.141 0.000 1.003 142 A HN 0.299 nan 8.150 nan 0.000 0.497 154 L N 4.706 125.868 121.223 -0.101 0.000 2.309 154 L HA 0.668 5.007 4.340 -0.002 0.000 0.282 154 L C 0.011 176.817 176.870 -0.107 0.000 1.036 154 L CA -0.032 54.729 54.840 -0.130 0.000 0.806 154 L CB 1.558 43.459 42.059 -0.263 0.000 1.220 154 L HN 0.543 nan 8.230 nan 0.000 0.429 155 R N 3.742 124.208 120.500 -0.057 0.000 2.534 155 R HA 0.748 5.087 4.340 -0.002 0.000 0.301 155 R C -1.336 174.828 176.300 -0.227 0.000 0.961 155 R CA -0.722 55.347 56.100 -0.051 0.000 0.871 155 R CB 1.880 32.298 30.300 0.196 0.000 1.170 155 R HN 0.411 nan 8.270 nan 0.000 0.446 156 I N 1.458 121.758 120.570 -0.451 0.000 2.478 156 I HA 0.674 4.843 4.170 -0.002 0.000 0.287 156 I C 0.184 175.918 176.117 -0.638 0.000 1.042 156 I CA -0.224 60.878 61.300 -0.330 0.000 1.067 156 I CB 2.369 40.327 38.000 -0.069 0.000 1.233 156 I HN 0.782 nan 8.210 nan 0.000 0.431 157 G N 5.785 114.229 108.800 -0.594 0.000 2.328 157 G HA2 0.580 4.539 3.960 -0.002 0.000 0.295 157 G HA3 0.580 4.539 3.960 -0.002 0.000 0.295 157 G C -3.503 171.190 174.900 -0.345 0.000 1.413 157 G CA -0.779 43.908 45.100 -0.688 0.000 0.817 157 G HN 0.278 nan 8.290 nan 0.000 0.546 158 P HA 0.756 nan 4.420 nan 0.000 0.284 158 P C -0.924 176.130 177.300 -0.411 0.000 1.287 158 P CA -0.697 62.207 63.100 -0.326 0.000 0.824 158 P CB 1.236 32.897 31.700 -0.065 0.000 1.180 159 F N 0.000 119.977 119.950 0.046 0.000 2.286 159 F HA 0.000 4.527 4.527 0.000 0.000 0.279 159 F CA 0.000 58.018 58.000 0.030 0.000 1.383 159 F CB 0.000 39.015 39.000 0.025 0.000 1.145 159 F HN 0.000 nan 8.300 nan 0.000 0.574