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 3gkn_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMTDAVLELP AATFDLPLSL SGGTQTTLRA HAGHWLVIYF YPKXXXXGAT DATA SEQUENCE TEGLDFNALL PEFDKAGAKI LGVSRDXXKS HDNFCAKQGF AFPLVSDGDE DATA SEQUENCE ALCRAFDVIK EKNMYGKQVL GIERSTFLLS PEGQVVQAWR KVKVAGHADA DATA SEQUENCE VLAALKAHAK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.586 177.584 0.003 0.000 1.274 0 A CA 0.000 52.039 52.037 0.003 0.000 0.836 0 A CB 0.000 19.002 19.000 0.003 0.000 0.831 1 M N 1.898 121.500 119.600 0.003 0.000 2.682 1 M HA 0.058 4.563 4.480 0.041 0.000 0.235 1 M C 0.827 177.127 176.300 0.002 0.000 1.114 1 M CA 1.260 56.561 55.300 0.002 0.000 1.053 1 M CB -0.375 32.227 32.600 0.002 0.000 1.599 1 M HN 0.595 nan 8.290 nan 0.000 0.520 2 T N -3.018 111.537 114.554 0.002 0.000 2.932 2 T HA 0.629 5.003 4.350 0.041 0.000 0.289 2 T C -0.795 173.907 174.700 0.003 0.000 1.039 2 T CA -1.006 61.095 62.100 0.002 0.000 1.024 2 T CB 2.531 71.401 68.868 0.003 0.000 1.090 2 T HN -0.111 nan 8.240 nan 0.000 0.496 3 D N 0.021 120.423 120.400 0.003 0.000 2.581 3 D HA 0.628 5.292 4.640 0.041 0.000 0.232 3 D C -0.630 175.675 176.300 0.008 0.000 1.143 3 D CA -0.512 53.492 54.000 0.006 0.000 0.881 3 D CB 1.961 42.765 40.800 0.006 0.000 1.500 3 D HN 0.917 nan 8.370 nan 0.000 0.458 4 A N 0.511 123.338 122.820 0.011 0.000 2.363 4 A HA 0.427 4.772 4.320 0.041 0.000 0.270 4 A C 0.078 177.671 177.584 0.016 0.000 1.121 4 A CA -0.486 51.556 52.037 0.009 0.000 0.800 4 A CB 0.711 19.714 19.000 0.005 0.000 1.052 4 A HN 0.355 nan 8.150 nan 0.000 0.493 5 V N 4.467 124.389 119.914 0.013 0.000 2.508 5 V HA 0.259 4.403 4.120 0.041 0.000 0.281 5 V C 0.089 176.190 176.094 0.013 0.000 1.041 5 V CA -0.500 61.812 62.300 0.020 0.000 1.016 5 V CB 0.723 32.556 31.823 0.017 0.000 0.984 5 V HN 0.838 nan 8.190 nan 0.000 0.478 6 L N 7.522 128.761 121.223 0.027 0.000 2.500 6 L HA 0.322 4.686 4.340 0.041 0.000 0.272 6 L C 0.203 177.038 176.870 -0.058 0.000 1.149 6 L CA 0.818 55.646 54.840 -0.020 0.000 0.897 6 L CB 0.112 42.170 42.059 -0.001 0.000 1.178 6 L HN 0.730 nan 8.230 nan 0.000 0.473 7 E N 6.208 126.360 120.200 -0.081 0.000 2.145 7 E HA 0.300 4.674 4.350 0.041 0.000 0.262 7 E C -0.968 175.556 176.600 -0.127 0.000 0.883 7 E CA -0.590 55.771 56.400 -0.066 0.000 0.748 7 E CB 1.210 30.892 29.700 -0.031 0.000 1.140 7 E HN 0.581 nan 8.360 nan 0.000 0.417 8 L N 4.778 125.900 121.223 -0.167 0.000 2.410 8 L HA 0.246 4.611 4.340 0.041 0.000 0.273 8 L C -2.001 174.792 176.870 -0.129 0.000 1.152 8 L CA -1.785 52.865 54.840 -0.317 0.000 0.855 8 L CB -0.198 41.475 42.059 -0.644 0.000 1.129 8 L HN 0.211 nan 8.230 nan 0.000 0.463 9 P HA 0.033 nan 4.420 nan 0.000 0.269 9 P C 0.309 177.624 177.300 0.025 0.000 1.209 9 P CA -0.102 62.963 63.100 -0.059 0.000 0.776 9 P CB 0.946 32.591 31.700 -0.092 0.000 0.876 10 A N 3.261 126.151 122.820 0.117 0.000 1.917 10 A HA -0.249 4.095 4.320 0.041 0.000 0.219 10 A C 2.130 179.829 177.584 0.193 0.000 1.182 10 A CA 2.375 54.545 52.037 0.222 0.000 0.633 10 A CB -1.717 17.349 19.000 0.110 0.000 0.819 10 A HN 0.577 nan 8.150 nan 0.000 0.448 11 A N -1.051 121.806 122.820 0.062 0.000 1.978 11 A HA -0.107 4.238 4.320 0.041 0.000 0.220 11 A C 2.233 179.809 177.584 -0.014 0.000 1.170 11 A CA 2.301 54.356 52.037 0.029 0.000 0.636 11 A CB -1.337 17.662 19.000 -0.003 0.000 0.810 11 A HN 0.490 nan 8.150 nan 0.000 0.448 12 T N -0.164 114.309 114.554 -0.135 0.000 2.699 12 T HA -0.187 4.187 4.350 0.041 0.000 0.268 12 T C 1.331 175.871 174.700 -0.266 0.000 1.036 12 T CA 1.781 63.706 62.100 -0.292 0.000 1.147 12 T CB -0.544 67.955 68.868 -0.614 0.000 0.862 12 T HN 0.532 nan 8.240 nan 0.000 0.446 13 F N 1.354 121.305 119.950 0.003 0.000 2.604 13 F HA 0.049 4.600 4.527 0.039 0.000 0.298 13 F C 1.822 177.641 175.800 0.031 0.000 1.131 13 F CA 0.355 58.369 58.000 0.022 0.000 1.457 13 F CB -0.151 38.854 39.000 0.009 0.000 1.095 13 F HN 0.101 nan 8.300 nan 0.000 0.574 14 D N -0.220 120.273 120.400 0.155 0.000 2.407 14 D HA 0.154 4.818 4.640 0.041 0.000 0.208 14 D C 0.596 176.933 176.300 0.062 0.000 1.083 14 D CA 0.177 54.239 54.000 0.104 0.000 0.844 14 D CB 0.193 41.043 40.800 0.084 0.000 0.967 14 D HN 0.131 nan 8.370 nan 0.000 0.506 15 L N 2.491 123.738 121.223 0.040 0.000 2.513 15 L HA 0.122 4.487 4.340 0.041 0.000 0.272 15 L C -2.057 174.831 176.870 0.030 0.000 1.187 15 L CA -1.204 53.650 54.840 0.023 0.000 0.895 15 L CB -0.048 42.015 42.059 0.006 0.000 1.147 15 L HN -0.323 nan 8.230 nan 0.000 0.483 16 P HA 0.137 nan 4.420 nan 0.000 0.271 16 P C -0.886 176.422 177.300 0.014 0.000 1.216 16 P CA 0.023 63.138 63.100 0.024 0.000 0.776 16 P CB 0.557 32.268 31.700 0.019 0.000 0.881 17 L N 2.155 123.387 121.223 0.016 0.000 2.301 17 L HA 0.296 4.661 4.340 0.041 0.000 0.278 17 L C 0.359 177.230 176.870 0.001 0.000 1.022 17 L CA -0.684 54.153 54.840 -0.004 0.000 0.854 17 L CB 1.031 43.082 42.059 -0.013 0.000 1.226 17 L HN 0.343 nan 8.230 nan 0.000 0.429 18 S N 3.985 119.681 115.700 -0.007 0.000 2.498 18 S HA 0.488 4.983 4.470 0.041 0.000 0.281 18 S C -0.014 174.586 174.600 -0.000 0.000 1.265 18 S CA -0.517 57.682 58.200 -0.002 0.000 1.071 18 S CB 0.488 63.684 63.200 -0.006 0.000 0.894 18 S HN 0.454 nan 8.310 nan 0.000 0.491 19 L N 2.377 123.606 121.223 0.010 0.000 2.585 19 L HA 0.595 4.960 4.340 0.041 0.000 0.260 19 L C 0.947 177.827 176.870 0.017 0.000 1.085 19 L CA -1.152 53.698 54.840 0.016 0.000 0.913 19 L CB 0.809 42.884 42.059 0.026 0.000 1.638 19 L HN 0.839 nan 8.230 nan 0.000 0.531 20 S N -1.290 114.424 115.700 0.024 0.000 2.652 20 S HA 0.522 5.016 4.470 0.041 0.000 0.270 20 S C 0.706 175.322 174.600 0.027 0.000 1.243 20 S CA 0.042 58.258 58.200 0.025 0.000 0.999 20 S CB 1.212 64.435 63.200 0.037 0.000 0.973 20 S HN 1.100 nan 8.310 nan 0.000 0.544 21 G N 0.031 108.846 108.800 0.026 0.000 2.176 21 G HA2 0.175 4.159 3.960 0.041 0.000 0.252 21 G HA3 0.175 4.159 3.960 0.041 0.000 0.252 21 G C 1.050 175.961 174.900 0.019 0.000 1.024 21 G CA 0.328 45.443 45.100 0.025 0.000 0.755 21 G HN 2.401 nan 8.290 nan 0.000 0.507 22 G N -1.282 107.527 108.800 0.015 0.000 2.314 22 G HA2 0.212 4.196 3.960 0.041 0.000 0.292 22 G HA3 0.212 4.196 3.960 0.041 0.000 0.292 22 G C 0.623 175.531 174.900 0.013 0.000 1.059 22 G CA 1.517 46.624 45.100 0.012 0.000 0.982 22 G HN 2.612 nan 8.290 nan 0.000 0.505 23 T N -3.349 111.214 114.554 0.015 0.000 2.888 23 T HA 0.861 5.236 4.350 0.041 0.000 0.288 23 T C -0.474 174.237 174.700 0.018 0.000 1.063 23 T CA 0.120 62.230 62.100 0.017 0.000 1.010 23 T CB 2.562 71.442 68.868 0.020 0.000 1.214 23 T HN 1.381 nan 8.240 nan 0.000 0.533 24 Q N -0.858 118.955 119.800 0.021 0.000 2.630 24 Q HA 0.733 5.097 4.340 0.041 0.000 0.295 24 Q C -1.261 174.761 176.000 0.036 0.000 0.944 24 Q CA -1.053 54.765 55.803 0.026 0.000 0.766 24 Q CB 1.794 30.545 28.738 0.021 0.000 1.471 24 Q HN 0.789 nan 8.270 nan 0.000 0.416 25 T N -0.410 114.176 114.554 0.053 0.000 2.681 25 T HA 0.796 5.171 4.350 0.041 0.000 0.296 25 T C -1.439 173.323 174.700 0.102 0.000 1.157 25 T CA 0.358 62.508 62.100 0.084 0.000 1.025 25 T CB 1.949 70.900 68.868 0.139 0.000 1.441 25 T HN 1.012 nan 8.240 nan 0.000 0.504 26 T N -0.378 114.270 114.554 0.156 0.000 2.841 26 T HA 0.533 4.907 4.350 0.041 0.000 0.296 26 T C 1.205 176.050 174.700 0.243 0.000 1.166 26 T CA -0.893 61.297 62.100 0.151 0.000 1.007 26 T CB 0.835 69.779 68.868 0.128 0.000 1.253 26 T HN 0.428 nan 8.240 nan 0.000 0.511 27 L N -0.151 121.189 121.223 0.194 0.000 2.093 27 L HA 0.027 4.391 4.340 0.041 0.000 0.208 27 L C 2.949 180.013 176.870 0.324 0.000 1.085 27 L CA 1.195 56.175 54.840 0.233 0.000 0.755 27 L CB -0.519 41.703 42.059 0.272 0.000 0.904 27 L HN 0.664 nan 8.230 nan 0.000 0.435 28 R N 1.120 121.794 120.500 0.291 0.000 2.120 28 R HA -0.119 4.246 4.340 0.041 0.000 0.234 28 R C 2.142 178.529 176.300 0.145 0.000 1.123 28 R CA 1.547 57.754 56.100 0.177 0.000 0.975 28 R CB -0.636 29.741 30.300 0.128 0.000 0.866 28 R HN 0.303 nan 8.270 nan 0.000 0.446 29 A N -0.644 122.276 122.820 0.166 0.000 2.070 29 A HA -0.142 4.203 4.320 0.041 0.000 0.220 29 A C 1.111 178.707 177.584 0.020 0.000 1.159 29 A CA 1.599 53.679 52.037 0.072 0.000 0.656 29 A CB -0.674 18.343 19.000 0.028 0.000 0.800 29 A HN 0.549 nan 8.150 nan 0.000 0.453 30 H N -0.338 118.780 119.070 0.080 0.000 2.533 30 H HA 0.507 5.087 4.556 0.041 0.000 0.271 30 H C 1.034 176.463 175.328 0.168 0.000 1.000 30 H CA -0.039 56.077 56.048 0.113 0.000 1.149 30 H CB -0.294 29.509 29.762 0.069 0.000 1.375 30 H HN 0.500 nan 8.280 nan 0.000 0.582 31 A N 0.392 123.315 122.820 0.172 0.000 2.565 31 A HA 0.363 4.708 4.320 0.041 0.000 0.237 31 A C 1.707 179.324 177.584 0.056 0.000 1.053 31 A CA 0.960 53.039 52.037 0.070 0.000 0.755 31 A CB -0.517 18.487 19.000 0.007 0.000 0.980 31 A HN 0.685 nan 8.150 nan 0.000 0.506 32 G N 1.479 110.260 108.800 -0.032 0.000 2.234 32 G HA2 -0.167 3.818 3.960 0.041 0.000 0.235 32 G HA3 -0.167 3.818 3.960 0.041 0.000 0.235 32 G C 0.193 174.982 174.900 -0.185 0.000 0.997 32 G CA 0.354 45.379 45.100 -0.126 0.000 0.623 32 G HN 1.081 nan 8.290 nan 0.000 0.514 33 H N -1.137 117.946 119.070 0.022 0.000 2.492 33 H HA 0.478 5.051 4.556 0.029 0.000 0.345 33 H C -0.375 175.004 175.328 0.085 0.000 1.136 33 H CA -0.803 55.309 56.048 0.106 0.000 1.202 33 H CB 0.993 30.858 29.762 0.171 0.000 1.524 33 H HN 0.230 nan 8.280 nan 0.000 0.506 34 W N 2.068 123.512 121.300 0.240 0.000 2.170 34 W HA 0.214 4.894 4.660 0.034 0.000 0.336 34 W C -0.189 176.441 176.519 0.186 0.000 1.283 34 W CA -0.064 57.397 57.345 0.194 0.000 1.224 34 W CB 0.406 29.980 29.460 0.189 0.000 1.132 34 W HN 0.248 nan 8.180 nan 0.000 0.571 35 L N 3.477 124.925 121.223 0.374 0.000 2.410 35 L HA 0.604 4.968 4.340 0.041 0.000 0.270 35 L C -1.276 175.692 176.870 0.163 0.000 0.983 35 L CA -0.887 54.066 54.840 0.189 0.000 0.822 35 L CB 1.791 43.898 42.059 0.080 0.000 1.285 35 L HN 0.112 nan 8.230 nan 0.000 0.409 36 V N 6.670 126.576 119.914 -0.014 0.000 2.347 36 V HA 0.485 4.630 4.120 0.041 0.000 0.280 36 V C -0.059 175.904 176.094 -0.219 0.000 1.021 36 V CA -0.272 61.970 62.300 -0.096 0.000 0.847 36 V CB 1.286 32.883 31.823 -0.375 0.000 0.990 36 V HN 0.574 nan 8.190 nan 0.000 0.444 37 I N 6.862 127.378 120.570 -0.091 0.000 2.382 37 I HA 0.437 4.631 4.170 0.041 0.000 0.285 37 I C -0.767 175.267 176.117 -0.139 0.000 1.007 37 I CA -0.742 60.398 61.300 -0.266 0.000 1.142 37 I CB 1.128 38.918 38.000 -0.350 0.000 1.289 37 I HN 0.709 nan 8.210 nan 0.000 0.453 38 Y N 4.768 124.835 120.300 -0.388 0.000 2.393 38 Y HA 0.745 5.318 4.550 0.038 0.000 0.341 38 Y C -1.540 174.260 175.900 -0.168 0.000 0.988 38 Y CA -1.438 56.574 58.100 -0.147 0.000 1.078 38 Y CB 0.928 39.303 38.460 -0.142 0.000 1.203 38 Y HN 0.241 nan 8.280 nan 0.000 0.453 39 F N 4.549 124.603 119.950 0.174 0.000 2.450 39 F HA 0.560 5.113 4.527 0.044 0.000 0.332 39 F C -0.691 175.273 175.800 0.274 0.000 1.093 39 F CA -0.917 57.136 58.000 0.087 0.000 1.003 39 F CB 1.402 40.437 39.000 0.058 0.000 1.151 39 F HN 0.617 nan 8.300 nan 0.000 0.474 40 Y N 1.440 121.864 120.300 0.207 0.000 2.534 40 Y HA 0.715 5.289 4.550 0.041 0.000 0.345 40 Y C -3.294 172.678 175.900 0.119 0.000 1.031 40 Y CA -3.785 54.422 58.100 0.177 0.000 1.022 40 Y CB 0.787 39.367 38.460 0.200 0.000 1.292 40 Y HN 0.250 nan 8.280 nan 0.000 0.459 41 P HA 0.109 nan 4.420 nan 0.000 0.276 41 P C -0.490 176.860 177.300 0.082 0.000 1.244 41 P CA -0.465 62.676 63.100 0.068 0.000 0.801 41 P CB 1.548 33.301 31.700 0.087 0.000 1.006 48 A N 0.442 123.249 122.820 -0.022 0.000 1.855 48 A HA 0.122 4.467 4.320 0.041 0.000 0.215 48 A C 2.456 179.906 177.584 -0.222 0.000 1.191 48 A CA 3.140 55.087 52.037 -0.150 0.000 0.613 48 A CB -1.249 17.753 19.000 0.004 0.000 0.829 48 A HN 0.845 nan 8.150 nan 0.000 0.442 49 T N -1.140 113.338 114.554 -0.127 0.000 2.746 49 T HA -0.143 4.232 4.350 0.041 0.000 0.267 49 T C 1.951 176.592 174.700 -0.097 0.000 1.039 49 T CA 2.539 64.561 62.100 -0.131 0.000 1.142 49 T CB -0.614 68.216 68.868 -0.062 0.000 0.866 49 T HN 0.475 nan 8.240 nan 0.000 0.444 50 T N 1.265 115.778 114.554 -0.069 0.000 2.708 50 T HA -0.079 4.296 4.350 0.041 0.000 0.266 50 T C 1.829 176.482 174.700 -0.077 0.000 1.037 50 T CA 1.720 63.786 62.100 -0.055 0.000 1.146 50 T CB -0.392 68.447 68.868 -0.047 0.000 0.865 50 T HN 0.613 nan 8.240 nan 0.000 0.435 51 E N 0.422 120.558 120.200 -0.105 0.000 2.110 51 E HA -0.111 4.264 4.350 0.041 0.000 0.193 51 E C 2.417 178.971 176.600 -0.077 0.000 0.988 51 E CA 1.178 57.490 56.400 -0.146 0.000 0.804 51 E CB -0.456 29.155 29.700 -0.148 0.000 0.745 51 E HN 0.507 nan 8.360 nan 0.000 0.458 52 G N 1.096 109.878 108.800 -0.030 0.000 2.418 52 G HA2 -0.230 3.755 3.960 0.041 0.000 0.217 52 G HA3 -0.230 3.755 3.960 0.041 0.000 0.217 52 G C 1.566 176.642 174.900 0.293 0.000 1.158 52 G CA 0.655 45.858 45.100 0.172 0.000 0.771 52 G HN 0.214 nan 8.290 nan 0.000 0.545 53 L N 0.409 121.713 121.223 0.135 0.000 2.141 53 L HA -0.032 4.332 4.340 0.041 0.000 0.209 53 L C 2.438 179.382 176.870 0.123 0.000 1.094 53 L CA 0.906 55.851 54.840 0.174 0.000 0.763 53 L CB -0.314 41.799 42.059 0.089 0.000 0.908 53 L HN 0.105 nan 8.230 nan 0.000 0.437 54 D N -0.080 120.327 120.400 0.012 0.000 2.097 54 D HA -0.165 4.499 4.640 0.041 0.000 0.197 54 D C 2.087 178.331 176.300 -0.093 0.000 0.984 54 D CA 1.386 55.321 54.000 -0.108 0.000 0.826 54 D CB -0.165 40.467 40.800 -0.280 0.000 0.973 54 D HN 0.164 nan 8.370 nan 0.000 0.460 55 F N 1.014 120.969 119.950 0.010 0.000 2.146 55 F HA -0.101 4.448 4.527 0.037 0.000 0.298 55 F C 2.203 178.122 175.800 0.200 0.000 1.096 55 F CA 0.836 58.835 58.000 -0.002 0.000 1.275 55 F CB -0.639 38.197 39.000 -0.273 0.000 1.008 55 F HN -0.073 nan 8.300 nan 0.000 0.480 56 N N 0.551 119.579 118.700 0.547 0.000 2.166 56 N HA -0.155 4.609 4.740 0.041 0.000 0.186 56 N C 1.784 177.430 175.510 0.228 0.000 1.019 56 N CA 1.282 54.575 53.050 0.406 0.000 0.856 56 N CB -0.296 38.340 38.487 0.249 0.000 0.993 56 N HN 0.152 nan 8.380 nan 0.000 0.426 57 A N -0.060 122.862 122.820 0.171 0.000 2.019 57 A HA -0.013 4.332 4.320 0.041 0.000 0.219 57 A C 1.780 179.426 177.584 0.104 0.000 1.164 57 A CA 0.958 53.054 52.037 0.100 0.000 0.644 57 A CB -0.434 18.596 19.000 0.050 0.000 0.805 57 A HN 0.393 nan 8.150 nan 0.000 0.449 58 L N -0.950 120.376 121.223 0.171 0.000 2.728 58 L HA 0.166 4.531 4.340 0.041 0.000 0.238 58 L C 1.766 178.828 176.870 0.320 0.000 1.143 58 L CA -0.343 54.604 54.840 0.179 0.000 0.937 58 L CB 0.094 42.253 42.059 0.167 0.000 1.225 58 L HN 0.256 nan 8.230 nan 0.000 0.507 59 L N 1.667 123.082 121.223 0.320 0.000 2.013 59 L HA -0.133 4.232 4.340 0.041 0.000 0.212 59 L C -0.420 176.594 176.870 0.239 0.000 1.073 59 L CA 2.404 57.437 54.840 0.322 0.000 0.753 59 L CB -1.127 41.076 42.059 0.240 0.000 0.890 59 L HN 0.120 nan 8.230 nan 0.000 0.432 60 P HA -0.169 nan 4.420 nan 0.000 0.216 60 P C 1.331 178.672 177.300 0.069 0.000 1.150 60 P CA 1.475 64.631 63.100 0.094 0.000 0.837 60 P CB -0.009 31.725 31.700 0.057 0.000 0.786 61 E N -1.701 118.514 120.200 0.026 0.000 2.072 61 E HA -0.130 4.244 4.350 0.041 0.000 0.190 61 E C 1.781 178.323 176.600 -0.098 0.000 0.982 61 E CA 0.946 57.294 56.400 -0.087 0.000 0.803 61 E CB -0.513 29.059 29.700 -0.212 0.000 0.755 61 E HN 0.253 nan 8.360 nan 0.000 0.453 62 F N 1.896 121.865 119.950 0.032 0.000 2.171 62 F HA -0.170 4.376 4.527 0.031 0.000 0.300 62 F C 2.078 177.918 175.800 0.066 0.000 1.090 62 F CA 1.129 59.154 58.000 0.042 0.000 1.293 62 F CB -0.186 38.841 39.000 0.045 0.000 1.013 62 F HN -0.055 nan 8.300 nan 0.000 0.486 63 D N 0.158 120.705 120.400 0.246 0.000 2.097 63 D HA -0.209 4.456 4.640 0.041 0.000 0.195 63 D C 2.177 178.564 176.300 0.144 0.000 0.989 63 D CA 1.218 55.330 54.000 0.187 0.000 0.827 63 D CB -0.479 40.407 40.800 0.144 0.000 0.966 63 D HN 0.221 nan 8.370 nan 0.000 0.456 64 K N 0.665 121.120 120.400 0.092 0.000 2.152 64 K HA -0.088 4.257 4.320 0.041 0.000 0.206 64 K C 1.658 178.291 176.600 0.055 0.000 1.048 64 K CA 1.187 57.508 56.287 0.057 0.000 0.933 64 K CB 0.019 32.529 32.500 0.017 0.000 0.721 64 K HN 0.016 nan 8.250 nan 0.000 0.447 65 A N 0.053 122.905 122.820 0.054 0.000 2.238 65 A HA 0.203 4.548 4.320 0.041 0.000 0.208 65 A C 1.112 178.779 177.584 0.138 0.000 1.177 65 A CA 0.699 52.757 52.037 0.034 0.000 0.804 65 A CB -0.267 18.701 19.000 -0.052 0.000 0.823 65 A HN 0.504 nan 8.150 nan 0.000 0.482 66 G N -1.873 107.049 108.800 0.203 0.000 2.182 66 G HA2 0.153 4.137 3.960 0.041 0.000 0.248 66 G HA3 0.153 4.137 3.960 0.041 0.000 0.248 66 G C 0.207 175.365 174.900 0.431 0.000 1.042 66 G CA 0.390 45.666 45.100 0.293 0.000 0.775 66 G HN 1.590 nan 8.290 nan 0.000 0.501 67 A N -0.706 122.347 122.820 0.388 0.000 2.354 67 A HA 0.923 5.268 4.320 0.041 0.000 0.321 67 A C -0.032 177.718 177.584 0.275 0.000 1.125 67 A CA -0.658 51.626 52.037 0.411 0.000 0.799 67 A CB 1.552 20.814 19.000 0.435 0.000 1.293 67 A HN 0.176 nan 8.150 nan 0.000 0.452 68 K N 0.611 121.119 120.400 0.178 0.000 2.318 68 K HA 0.659 5.003 4.320 0.041 0.000 0.249 68 K C -1.294 175.229 176.600 -0.128 0.000 0.942 68 K CA -0.275 56.038 56.287 0.043 0.000 0.808 68 K CB 1.965 34.518 32.500 0.089 0.000 1.189 68 K HN 0.647 nan 8.250 nan 0.000 0.428 69 I N 2.784 123.192 120.570 -0.270 0.000 2.530 69 I HA 0.447 4.642 4.170 0.041 0.000 0.297 69 I C -0.542 175.306 176.117 -0.449 0.000 1.011 69 I CA -0.967 59.988 61.300 -0.574 0.000 1.107 69 I CB 1.405 38.738 38.000 -1.111 0.000 1.285 69 I HN 0.202 nan 8.210 nan 0.000 0.436 70 L N 4.725 125.664 121.223 -0.474 0.000 2.438 70 L HA 0.594 4.959 4.340 0.041 0.000 0.270 70 L C -0.001 176.521 176.870 -0.580 0.000 0.972 70 L CA -0.573 54.054 54.840 -0.356 0.000 0.831 70 L CB 2.085 43.929 42.059 -0.359 0.000 1.273 70 L HN 0.678 nan 8.230 nan 0.000 0.405 71 G N 2.459 110.968 108.800 -0.486 0.000 2.343 71 G HA2 0.626 4.611 3.960 0.041 0.000 0.319 71 G HA3 0.626 4.611 3.960 0.041 0.000 0.319 71 G C -0.927 173.646 174.900 -0.545 0.000 1.126 71 G CA -0.331 44.160 45.100 -1.016 0.000 0.889 71 G HN 0.267 nan 8.290 nan 0.000 0.457 72 V N 1.121 120.642 119.914 -0.655 0.000 2.588 72 V HA 0.785 4.930 4.120 0.041 0.000 0.304 72 V C 0.019 175.773 176.094 -0.567 0.000 1.042 72 V CA -0.631 61.331 62.300 -0.564 0.000 0.877 72 V CB 1.535 32.834 31.823 -0.874 0.000 0.996 72 V HN 0.866 nan 8.190 nan 0.000 0.425 73 S N 2.348 117.741 115.700 -0.511 0.000 2.705 73 S HA 0.518 5.012 4.470 0.041 0.000 0.280 73 S C 0.601 175.050 174.600 -0.251 0.000 1.174 73 S CA -0.585 57.276 58.200 -0.564 0.000 0.823 73 S CB 2.108 64.689 63.200 -1.031 0.000 1.162 73 S HN 0.686 nan 8.310 nan 0.000 0.487 74 R N 1.340 121.730 120.500 -0.183 0.000 2.062 74 R HA 0.033 4.398 4.340 0.041 0.000 0.231 74 R C 0.209 176.459 176.300 -0.083 0.000 1.136 74 R CA 2.309 58.353 56.100 -0.094 0.000 0.948 74 R CB -0.896 29.365 30.300 -0.064 0.000 0.845 74 R HN 0.897 nan 8.270 nan 0.000 0.430 79 S N 2.504 118.008 115.700 -0.327 0.000 2.438 79 S HA 0.468 4.963 4.470 0.041 0.000 0.293 79 S C -0.892 173.499 174.600 -0.347 0.000 1.141 79 S CA -0.409 57.647 58.200 -0.240 0.000 1.080 79 S CB 0.175 63.322 63.200 -0.088 0.000 0.978 79 S HN 0.279 nan 8.310 nan 0.000 0.479 80 H N 3.992 123.093 119.070 0.052 0.000 2.459 80 H HA 0.260 4.841 4.556 0.042 0.000 0.332 80 H C 0.192 175.586 175.328 0.110 0.000 1.094 80 H CA -0.657 55.414 56.048 0.039 0.000 1.224 80 H CB 1.644 31.394 29.762 -0.020 0.000 1.449 80 H HN 0.641 nan 8.280 nan 0.000 0.484 81 D N 1.061 121.570 120.400 0.181 0.000 2.117 81 D HA -0.125 4.540 4.640 0.041 0.000 0.197 81 D C 0.365 176.771 176.300 0.178 0.000 0.987 81 D CA 1.115 55.199 54.000 0.139 0.000 0.829 81 D CB 0.204 41.057 40.800 0.088 0.000 0.961 81 D HN 0.427 nan 8.370 nan 0.000 0.460 82 N N 0.349 119.177 118.700 0.213 0.000 3.303 82 N HA 0.125 4.890 4.740 0.041 0.000 0.304 82 N C -0.790 174.988 175.510 0.448 0.000 1.302 82 N CA 0.061 53.260 53.050 0.249 0.000 1.213 82 N CB -0.046 38.563 38.487 0.203 0.000 1.481 82 N HN 0.043 nan 8.380 nan 0.000 0.546 83 F N -0.354 119.691 119.950 0.157 0.000 2.719 83 F HA 0.145 4.692 4.527 0.034 0.000 0.309 83 F C 0.744 176.586 175.800 0.071 0.000 1.138 83 F CA -1.468 56.612 58.000 0.134 0.000 0.943 83 F CB 0.619 39.765 39.000 0.244 0.000 1.304 83 F HN 0.156 nan 8.300 nan 0.000 0.445 84 C N 1.155 119.982 119.300 -0.789 0.000 2.576 84 C HA 0.811 5.295 4.460 0.041 0.000 0.267 84 C C 0.682 175.451 174.990 -0.369 0.000 1.364 84 C CA 0.291 58.999 59.018 -0.517 0.000 1.723 84 C CB -1.718 25.698 27.740 -0.540 0.000 1.778 84 C HN 0.755 nan 8.230 nan 0.000 0.572 85 A N 1.476 124.124 122.820 -0.286 0.000 2.380 85 A HA 0.642 4.986 4.320 0.041 0.000 0.315 85 A C 1.120 178.839 177.584 0.225 0.000 1.101 85 A CA -0.519 51.555 52.037 0.062 0.000 0.771 85 A CB 1.006 20.137 19.000 0.217 0.000 1.287 85 A HN 0.303 nan 8.150 nan 0.000 0.436 86 K N 0.426 120.907 120.400 0.135 0.000 2.362 86 K HA -0.009 4.336 4.320 0.041 0.000 0.200 86 K C -0.274 176.394 176.600 0.114 0.000 1.046 86 K CA 0.991 57.343 56.287 0.108 0.000 0.952 86 K CB 0.093 32.627 32.500 0.056 0.000 0.753 86 K HN 0.587 nan 8.250 nan 0.000 0.466 87 Q N -0.111 119.786 119.800 0.162 0.000 2.421 87 Q HA 0.505 4.870 4.340 0.041 0.000 0.280 87 Q C -0.007 176.105 176.000 0.186 0.000 1.085 87 Q CA 0.080 55.954 55.803 0.118 0.000 0.807 87 Q CB 2.333 31.112 28.738 0.068 0.000 1.405 87 Q HN 0.339 nan 8.270 nan 0.000 0.419 88 G N 0.659 109.525 108.800 0.109 0.000 2.760 88 G HA2 -0.118 3.867 3.960 0.041 0.000 0.246 88 G HA3 -0.118 3.867 3.960 0.041 0.000 0.246 88 G C -1.349 173.391 174.900 -0.267 0.000 1.359 88 G CA -0.226 44.889 45.100 0.025 0.000 0.861 88 G HN 0.473 nan 8.290 nan 0.000 0.541 89 F N -1.246 118.178 119.950 -0.875 0.000 2.789 89 F HA 0.720 5.278 4.527 0.051 0.000 0.319 89 F C 1.425 176.569 175.800 -1.093 0.000 1.168 89 F CA 0.572 57.605 58.000 -1.613 0.000 0.934 89 F CB 0.769 39.127 39.000 -1.069 0.000 1.375 89 F HN 1.311 nan 8.300 nan 0.000 0.480 90 A N 0.749 122.592 122.820 -1.628 0.000 1.978 90 A HA 0.109 4.454 4.320 0.041 0.000 0.220 90 A C 0.008 177.423 177.584 -0.283 0.000 1.170 90 A CA 1.922 53.559 52.037 -0.667 0.000 0.636 90 A CB -1.150 17.424 19.000 -0.709 0.000 0.810 90 A HN 0.689 nan 8.150 nan 0.000 0.448 91 F N -4.506 115.341 119.950 -0.172 0.000 2.626 91 F HA 0.733 5.280 4.527 0.033 0.000 0.311 91 F C -3.434 172.380 175.800 0.023 0.000 1.088 91 F CA -4.060 53.922 58.000 -0.031 0.000 0.949 91 F CB 0.189 39.179 39.000 -0.016 0.000 1.322 91 F HN -0.317 nan 8.300 nan 0.000 0.461 92 P HA 0.223 nan 4.420 nan 0.000 0.264 92 P C -0.803 176.586 177.300 0.147 0.000 1.193 92 P CA 0.194 63.377 63.100 0.138 0.000 0.763 92 P CB 0.530 32.283 31.700 0.088 0.000 0.810 93 L N 3.812 125.058 121.223 0.038 0.000 2.387 93 L HA 0.247 4.612 4.340 0.041 0.000 0.259 93 L C -0.307 176.557 176.870 -0.011 0.000 1.050 93 L CA -0.916 53.928 54.840 0.007 0.000 0.922 93 L CB 0.916 42.946 42.059 -0.048 0.000 1.280 93 L HN 0.105 nan 8.230 nan 0.000 0.449 94 V N 1.053 120.924 119.914 -0.072 0.000 2.655 94 V HA 0.007 4.152 4.120 0.041 0.000 0.300 94 V C 0.826 176.857 176.094 -0.104 0.000 1.044 94 V CA 0.138 62.383 62.300 -0.091 0.000 1.095 94 V CB 1.480 33.219 31.823 -0.141 0.000 0.952 94 V HN 0.680 nan 8.190 nan 0.000 0.485 95 S N 2.401 118.059 115.700 -0.070 0.000 2.474 95 S HA 0.213 4.707 4.470 0.041 0.000 0.320 95 S C -0.126 174.438 174.600 -0.059 0.000 1.067 95 S CA -0.690 57.468 58.200 -0.070 0.000 1.127 95 S CB 0.126 63.300 63.200 -0.043 0.000 0.971 95 S HN 0.845 nan 8.310 nan 0.000 0.472 96 D N 4.017 124.378 120.400 -0.067 0.000 2.741 96 D HA 0.342 5.007 4.640 0.041 0.000 0.233 96 D C 1.495 177.780 176.300 -0.025 0.000 1.160 96 D CA 0.093 54.073 54.000 -0.033 0.000 1.003 96 D CB -0.132 40.665 40.800 -0.006 0.000 1.064 96 D HN 0.686 nan 8.370 nan 0.000 0.503 97 G N 2.001 110.786 108.800 -0.025 0.000 2.529 97 G HA2 -0.338 3.647 3.960 0.041 0.000 0.219 97 G HA3 -0.338 3.647 3.960 0.041 0.000 0.219 97 G C 1.202 176.094 174.900 -0.014 0.000 1.177 97 G CA 1.250 46.338 45.100 -0.021 0.000 0.773 97 G HN 0.561 nan 8.290 nan 0.000 0.573 98 D N -0.221 120.173 120.400 -0.010 0.000 2.340 98 D HA 0.060 4.725 4.640 0.041 0.000 0.220 98 D C 0.903 177.200 176.300 -0.006 0.000 1.039 98 D CA 0.393 54.389 54.000 -0.008 0.000 0.866 98 D CB -0.421 40.376 40.800 -0.006 0.000 0.913 98 D HN 0.524 nan 8.370 nan 0.000 0.523 99 E N -1.422 118.777 120.200 -0.002 0.000 2.883 99 E HA -0.321 4.054 4.350 0.041 0.000 0.271 99 E C 1.111 177.715 176.600 0.007 0.000 1.049 99 E CA 0.425 56.828 56.400 0.005 0.000 0.817 99 E CB -1.466 28.230 29.700 -0.007 0.000 1.407 99 E HN 0.520 nan 8.360 nan 0.000 0.434 100 A N 0.472 123.296 122.820 0.008 0.000 1.902 100 A HA -0.124 4.220 4.320 0.041 0.000 0.217 100 A C 2.067 179.665 177.584 0.022 0.000 1.181 100 A CA 1.631 53.670 52.037 0.003 0.000 0.623 100 A CB -0.200 18.799 19.000 -0.002 0.000 0.818 100 A HN 0.246 nan 8.150 nan 0.000 0.443 101 L N -0.448 120.816 121.223 0.067 0.000 2.056 101 L HA -0.129 4.235 4.340 0.041 0.000 0.207 101 L C 2.508 179.507 176.870 0.215 0.000 1.078 101 L CA 1.947 56.885 54.840 0.164 0.000 0.749 101 L CB -0.649 41.516 42.059 0.176 0.000 0.901 101 L HN 0.480 nan 8.230 nan 0.000 0.433 102 C N -0.515 118.859 119.300 0.124 0.000 2.413 102 C HA -0.146 4.339 4.460 0.041 0.000 0.276 102 C C 2.798 177.715 174.990 -0.122 0.000 1.248 102 C CA 0.812 59.774 59.018 -0.094 0.000 1.742 102 C CB -1.083 26.629 27.740 -0.048 0.000 2.017 102 C HN 0.481 nan 8.230 nan 0.000 0.481 103 R N 0.828 121.295 120.500 -0.054 0.000 2.096 103 R HA -0.086 4.279 4.340 0.041 0.000 0.235 103 R C 2.387 178.634 176.300 -0.088 0.000 1.127 103 R CA 1.459 57.519 56.100 -0.066 0.000 0.968 103 R CB -0.456 29.815 30.300 -0.048 0.000 0.861 103 R HN 0.564 nan 8.270 nan 0.000 0.440 104 A N 0.359 123.131 122.820 -0.080 0.000 1.933 104 A HA -0.135 4.210 4.320 0.041 0.000 0.218 104 A C 1.546 178.931 177.584 -0.331 0.000 1.175 104 A CA 1.210 53.134 52.037 -0.189 0.000 0.628 104 A CB -0.397 18.480 19.000 -0.204 0.000 0.814 104 A HN 0.234 nan 8.150 nan 0.000 0.444 105 F N -0.786 118.948 119.950 -0.359 0.000 2.797 105 F HA 0.165 4.717 4.527 0.041 0.000 0.302 105 F C 0.717 176.312 175.800 -0.342 0.000 1.130 105 F CA 0.341 58.024 58.000 -0.527 0.000 1.387 105 F CB -0.067 38.390 39.000 -0.904 0.000 1.107 105 F HN 0.312 nan 8.300 nan 0.000 0.577 106 D N 0.068 120.401 120.400 -0.112 0.000 2.723 106 D HA -0.171 4.494 4.640 0.041 0.000 0.236 106 D C 0.924 177.201 176.300 -0.037 0.000 1.138 106 D CA 0.944 54.907 54.000 -0.063 0.000 0.676 106 D CB -0.920 39.860 40.800 -0.033 0.000 1.069 106 D HN 0.254 nan 8.370 nan 0.000 0.430 107 V N -2.422 117.418 119.914 -0.123 0.000 3.647 107 V HA 0.290 4.435 4.120 0.041 0.000 0.279 107 V C 1.038 177.082 176.094 -0.084 0.000 1.314 107 V CA -0.292 61.939 62.300 -0.115 0.000 1.125 107 V CB 0.084 31.713 31.823 -0.324 0.000 0.907 107 V HN 0.225 nan 8.190 nan 0.000 0.434 108 I N 3.145 123.669 120.570 -0.076 0.000 2.322 108 I HA 0.511 4.705 4.170 0.041 0.000 0.292 108 I C 0.120 176.222 176.117 -0.025 0.000 1.060 108 I CA 0.273 61.546 61.300 -0.045 0.000 1.309 108 I CB 0.596 38.570 38.000 -0.043 0.000 1.415 108 I HN 0.289 nan 8.210 nan 0.000 0.492 109 K N 5.880 126.272 120.400 -0.014 0.000 2.295 109 K HA 0.541 4.885 4.320 0.041 0.000 0.239 109 K C -0.124 176.472 176.600 -0.006 0.000 0.991 109 K CA -0.743 55.539 56.287 -0.007 0.000 0.845 109 K CB 2.195 34.696 32.500 0.001 0.000 1.197 109 K HN 0.599 nan 8.250 nan 0.000 0.441 110 E N 0.590 120.786 120.200 -0.006 0.000 2.212 110 E HA 0.541 4.916 4.350 0.041 0.000 0.268 110 E C -1.023 175.571 176.600 -0.010 0.000 0.902 110 E CA -0.959 55.437 56.400 -0.007 0.000 0.779 110 E CB 1.845 31.541 29.700 -0.007 0.000 1.172 110 E HN 0.462 nan 8.360 nan 0.000 0.409 111 K N 1.696 122.088 120.400 -0.014 0.000 2.502 111 K HA 0.363 4.708 4.320 0.041 0.000 0.257 111 K C -1.011 175.570 176.600 -0.032 0.000 0.938 111 K CA -1.070 55.202 56.287 -0.025 0.000 0.819 111 K CB 1.374 33.856 32.500 -0.031 0.000 1.333 111 K HN 0.341 nan 8.250 nan 0.000 0.434 112 N N 3.184 121.859 118.700 -0.042 0.000 2.402 112 N HA 0.158 4.923 4.740 0.041 0.000 0.252 112 N C -1.082 174.370 175.510 -0.096 0.000 1.118 112 N CA -0.070 52.952 53.050 -0.046 0.000 0.945 112 N CB 0.219 38.683 38.487 -0.038 0.000 1.147 112 N HN 0.621 nan 8.380 nan 0.000 0.495 113 M N 4.409 123.955 119.600 -0.090 0.000 2.066 113 M HA 0.174 4.679 4.480 0.041 0.000 0.340 113 M C -0.375 175.876 176.300 -0.082 0.000 1.053 113 M CA -0.639 54.533 55.300 -0.213 0.000 0.983 113 M CB 0.758 33.298 32.600 -0.100 0.000 1.520 113 M HN 0.436 nan 8.290 nan 0.000 0.428 114 Y N 1.387 121.689 120.300 0.004 0.000 3.721 114 Y HA -0.306 4.269 4.550 0.041 0.000 0.218 114 Y C 1.234 177.135 175.900 0.003 0.000 1.188 114 Y CA 0.944 59.046 58.100 0.003 0.000 1.607 114 Y CB -2.299 36.163 38.460 0.003 0.000 1.496 114 Y HN 1.108 nan 8.280 nan 0.000 0.626 115 G N -0.966 107.878 108.800 0.073 0.000 2.254 115 G HA2 -0.324 3.660 3.960 0.041 0.000 0.225 115 G HA3 -0.324 3.660 3.960 0.041 0.000 0.225 115 G C 0.169 175.094 174.900 0.042 0.000 1.003 115 G CA 0.117 45.249 45.100 0.053 0.000 0.622 115 G HN 0.535 nan 8.290 nan 0.000 0.507 116 K N 1.079 121.512 120.400 0.055 0.000 2.159 116 K HA 0.504 4.849 4.320 0.041 0.000 0.266 116 K C -0.241 176.373 176.600 0.023 0.000 0.975 116 K CA -0.705 55.607 56.287 0.041 0.000 0.865 116 K CB 0.609 33.144 32.500 0.058 0.000 1.087 116 K HN 0.027 nan 8.250 nan 0.000 0.446 117 Q N 2.729 122.537 119.800 0.014 0.000 2.307 117 Q HA 0.172 4.536 4.340 0.041 0.000 0.261 117 Q C -0.726 175.279 176.000 0.009 0.000 1.051 117 Q CA -0.148 55.658 55.803 0.005 0.000 0.911 117 Q CB 1.260 29.999 28.738 0.002 0.000 1.227 117 Q HN 0.333 nan 8.270 nan 0.000 0.418 118 V N 4.867 124.785 119.914 0.007 0.000 2.417 118 V HA 0.390 4.535 4.120 0.041 0.000 0.291 118 V C 0.289 176.385 176.094 0.004 0.000 1.024 118 V CA -0.699 61.608 62.300 0.012 0.000 0.861 118 V CB 1.629 33.465 31.823 0.022 0.000 0.985 118 V HN 0.612 nan 8.190 nan 0.000 0.436 119 L N 4.226 125.451 121.223 0.004 0.000 2.350 119 L HA 0.871 5.236 4.340 0.041 0.000 0.275 119 L C 0.728 177.598 176.870 0.000 0.000 1.099 119 L CA 0.151 54.991 54.840 -0.001 0.000 0.808 119 L CB 1.407 43.463 42.059 -0.005 0.000 1.149 119 L HN 0.837 nan 8.230 nan 0.000 0.442 120 G N 2.539 111.338 108.800 -0.002 0.000 2.623 120 G HA2 0.474 4.459 3.960 0.041 0.000 0.290 120 G HA3 0.474 4.459 3.960 0.041 0.000 0.290 120 G C -1.320 173.580 174.900 -0.001 0.000 1.437 120 G CA -0.770 44.331 45.100 0.001 0.000 0.798 120 G HN 0.386 nan 8.290 nan 0.000 0.488 121 I N 0.906 121.479 120.570 0.004 0.000 2.471 121 I HA 0.194 4.389 4.170 0.041 0.000 0.286 121 I C 0.503 176.642 176.117 0.035 0.000 1.079 121 I CA -0.074 61.233 61.300 0.011 0.000 1.398 121 I CB 1.402 39.415 38.000 0.023 0.000 1.403 121 I HN 0.544 nan 8.210 nan 0.000 0.530 122 E N 7.561 127.781 120.200 0.034 0.000 2.146 122 E HA 0.178 4.553 4.350 0.041 0.000 0.282 122 E C -0.045 176.609 176.600 0.090 0.000 0.989 122 E CA -0.860 55.570 56.400 0.050 0.000 0.799 122 E CB 0.827 30.549 29.700 0.036 0.000 1.088 122 E HN 0.420 nan 8.360 nan 0.000 0.397 123 R N 2.942 123.506 120.500 0.107 0.000 2.488 123 R HA 0.020 4.385 4.340 0.041 0.000 0.317 123 R C -1.050 175.325 176.300 0.125 0.000 0.941 123 R CA 0.765 56.956 56.100 0.151 0.000 1.076 123 R CB 0.188 30.552 30.300 0.106 0.000 0.917 123 R HN 0.484 nan 8.270 nan 0.000 0.407 124 S N 1.808 117.636 115.700 0.214 0.000 2.556 124 S HA 0.474 4.969 4.470 0.041 0.000 0.271 124 S C -1.251 173.488 174.600 0.232 0.000 1.135 124 S CA -0.783 57.504 58.200 0.144 0.000 0.858 124 S CB 2.499 65.782 63.200 0.140 0.000 1.114 124 S HN 0.582 nan 8.310 nan 0.000 0.468 125 T N 1.960 116.528 114.554 0.022 0.000 2.912 125 T HA 0.728 5.103 4.350 0.041 0.000 0.299 125 T C -1.593 173.060 174.700 -0.078 0.000 1.052 125 T CA -0.402 61.809 62.100 0.185 0.000 0.996 125 T CB 0.629 69.728 68.868 0.385 0.000 1.070 125 T HN 0.390 nan 8.240 nan 0.000 0.465 126 F N 1.677 121.913 119.950 0.476 0.000 2.565 126 F HA 0.674 5.224 4.527 0.039 0.000 0.313 126 F C -0.660 175.397 175.800 0.428 0.000 1.091 126 F CA -1.180 57.111 58.000 0.485 0.000 0.915 126 F CB 1.599 40.884 39.000 0.475 0.000 1.208 126 F HN 0.300 nan 8.300 nan 0.000 0.453 127 L N 4.263 125.861 121.223 0.624 0.000 2.280 127 L HA 0.680 5.044 4.340 0.041 0.000 0.287 127 L C -1.560 175.589 176.870 0.465 0.000 1.023 127 L CA -0.455 54.703 54.840 0.529 0.000 0.819 127 L CB 0.673 43.069 42.059 0.561 0.000 1.212 127 L HN 0.474 nan 8.230 nan 0.000 0.420 128 L N 4.027 125.499 121.223 0.415 0.000 2.317 128 L HA 0.603 4.968 4.340 0.041 0.000 0.281 128 L C 0.555 177.506 176.870 0.135 0.000 1.024 128 L CA 0.114 55.124 54.840 0.282 0.000 0.810 128 L CB 1.876 44.091 42.059 0.260 0.000 1.240 128 L HN 0.798 nan 8.230 nan 0.000 0.427 129 S N 2.626 118.234 115.700 -0.153 0.000 2.617 129 S HA 0.359 4.853 4.470 0.041 0.000 0.259 129 S C -1.934 172.313 174.600 -0.589 0.000 1.301 129 S CA -0.862 56.853 58.200 -0.807 0.000 0.984 129 S CB 0.427 63.267 63.200 -0.599 0.000 0.954 129 S HN 0.520 nan 8.310 nan 0.000 0.572 130 P HA 0.047 nan 4.420 nan 0.000 0.228 130 P C 0.266 177.427 177.300 -0.232 0.000 1.151 130 P CA 0.905 63.765 63.100 -0.399 0.000 0.770 130 P CB -0.023 31.430 31.700 -0.412 0.000 0.786 131 E N -1.977 118.074 120.200 -0.248 0.000 2.481 131 E HA 0.297 4.672 4.350 0.041 0.000 0.198 131 E C 1.356 177.843 176.600 -0.189 0.000 1.027 131 E CA 0.400 56.688 56.400 -0.188 0.000 0.900 131 E CB -0.402 29.197 29.700 -0.168 0.000 0.993 131 E HN 0.062 nan 8.360 nan 0.000 0.482 132 G N 0.826 109.549 108.800 -0.127 0.000 2.157 132 G HA2 -0.309 3.676 3.960 0.041 0.000 0.248 132 G HA3 -0.309 3.676 3.960 0.041 0.000 0.248 132 G C 0.059 175.005 174.900 0.076 0.000 0.979 132 G CA -0.179 44.908 45.100 -0.021 0.000 0.650 132 G HN 0.258 nan 8.290 nan 0.000 0.529 133 Q N -0.172 119.627 119.800 -0.003 0.000 2.293 133 Q HA 0.502 4.867 4.340 0.041 0.000 0.251 133 Q C 0.274 176.329 176.000 0.091 0.000 0.930 133 Q CA -0.549 55.275 55.803 0.035 0.000 0.893 133 Q CB 2.229 30.958 28.738 -0.015 0.000 1.215 133 Q HN 0.155 nan 8.270 nan 0.000 0.425 134 V N 3.786 123.767 119.914 0.112 0.000 2.370 134 V HA -0.032 4.112 4.120 0.041 0.000 0.257 134 V C 1.041 177.212 176.094 0.128 0.000 1.064 134 V CA 0.179 62.585 62.300 0.175 0.000 0.975 134 V CB 0.552 32.482 31.823 0.178 0.000 1.067 134 V HN 0.717 nan 8.190 nan 0.000 0.485 135 V N 3.746 123.739 119.914 0.132 0.000 2.535 135 V HA 0.015 4.159 4.120 0.041 0.000 0.246 135 V C 0.711 176.769 176.094 -0.059 0.000 1.045 135 V CA 1.306 63.615 62.300 0.015 0.000 1.058 135 V CB -0.145 31.691 31.823 0.021 0.000 0.689 135 V HN 0.932 nan 8.190 nan 0.000 0.461 136 Q N -1.628 118.181 119.800 0.016 0.000 2.426 136 Q HA 0.652 5.017 4.340 0.041 0.000 0.278 136 Q C -1.650 174.253 176.000 -0.160 0.000 1.007 136 Q CA -0.135 55.576 55.803 -0.153 0.000 0.850 136 Q CB 2.409 30.996 28.738 -0.252 0.000 1.427 136 Q HN 0.292 nan 8.270 nan 0.000 0.391 137 A N 2.280 124.860 122.820 -0.399 0.000 2.515 137 A HA 0.856 5.201 4.320 0.041 0.000 0.296 137 A C -2.053 175.242 177.584 -0.481 0.000 1.094 137 A CA -0.518 51.343 52.037 -0.294 0.000 0.718 137 A CB 1.574 20.546 19.000 -0.047 0.000 1.307 137 A HN 0.617 nan 8.150 nan 0.000 0.408 138 W N 1.422 122.602 121.300 -0.200 0.000 2.715 138 W HA 0.503 5.187 4.660 0.041 0.000 0.331 138 W C -0.357 176.065 176.519 -0.162 0.000 1.031 138 W CA -0.448 56.851 57.345 -0.077 0.000 1.237 138 W CB 1.924 31.441 29.460 0.095 0.000 1.378 138 W HN 0.734 nan 8.180 nan 0.000 0.454 139 R N 1.592 122.146 120.500 0.090 0.000 2.832 139 R HA 0.375 4.739 4.340 0.041 0.000 0.271 139 R C 0.129 176.462 176.300 0.055 0.000 0.996 139 R CA -1.084 55.046 56.100 0.050 0.000 0.977 139 R CB 1.850 32.177 30.300 0.046 0.000 1.168 139 R HN 0.355 nan 8.270 nan 0.000 0.482 140 K N 0.050 120.474 120.400 0.040 0.000 3.148 140 K HA -0.148 4.197 4.320 0.041 0.000 0.267 140 K C -0.506 176.099 176.600 0.008 0.000 0.996 140 K CA 0.171 56.474 56.287 0.027 0.000 0.737 140 K CB -1.593 30.924 32.500 0.028 0.000 1.308 140 K HN 0.278 nan 8.250 nan 0.000 0.470 141 V N 1.425 121.322 119.914 -0.029 0.000 2.599 141 V HA -0.064 4.081 4.120 0.041 0.000 0.300 141 V C 0.958 176.976 176.094 -0.128 0.000 1.034 141 V CA 0.552 62.764 62.300 -0.146 0.000 1.115 141 V CB 0.680 32.284 31.823 -0.366 0.000 0.934 141 V HN 0.186 nan 8.190 nan 0.000 0.485 142 K N 3.906 124.234 120.400 -0.120 0.000 2.263 142 K HA 0.344 4.689 4.320 0.041 0.000 0.272 142 K C 0.710 177.249 176.600 -0.101 0.000 1.033 142 K CA -0.570 55.675 56.287 -0.069 0.000 0.884 142 K CB 1.768 34.255 32.500 -0.021 0.000 1.107 142 K HN 0.438 nan 8.250 nan 0.000 0.460 143 V N 2.259 122.121 119.914 -0.088 0.000 2.332 143 V HA -0.216 3.928 4.120 0.041 0.000 0.248 143 V C 1.054 177.113 176.094 -0.058 0.000 1.055 143 V CA 1.551 63.802 62.300 -0.081 0.000 1.038 143 V CB -0.515 31.267 31.823 -0.067 0.000 0.651 143 V HN 0.879 nan 8.190 nan 0.000 0.450 144 A N 0.451 123.244 122.820 -0.046 0.000 2.553 144 A HA 0.395 4.740 4.320 0.041 0.000 0.258 144 A C 1.611 179.170 177.584 -0.042 0.000 1.069 144 A CA 0.748 52.759 52.037 -0.044 0.000 0.767 144 A CB -0.976 18.006 19.000 -0.030 0.000 0.997 144 A HN 1.501 nan 8.150 nan 0.000 0.512 145 G N 1.258 110.016 108.800 -0.071 0.000 2.184 145 G HA2 -0.344 3.641 3.960 0.041 0.000 0.264 145 G HA3 -0.344 3.641 3.960 0.041 0.000 0.264 145 G C 0.968 175.801 174.900 -0.112 0.000 0.975 145 G CA 1.007 46.056 45.100 -0.084 0.000 0.642 145 G HN 1.136 nan 8.290 nan 0.000 0.536 146 H N 0.378 119.301 119.070 -0.246 0.000 2.299 146 H HA 0.049 4.630 4.556 0.043 0.000 0.302 146 H C 2.888 177.928 175.328 -0.479 0.000 1.078 146 H CA 1.986 57.831 56.048 -0.339 0.000 1.323 146 H CB -0.111 29.454 29.762 -0.327 0.000 1.381 146 H HN 0.592 nan 8.280 nan 0.000 0.498 147 A N 1.071 123.417 122.820 -0.790 0.000 1.908 147 A HA -0.206 4.139 4.320 0.041 0.000 0.218 147 A C 2.106 179.405 177.584 -0.476 0.000 1.181 147 A CA 1.938 53.339 52.037 -1.059 0.000 0.627 147 A CB -0.469 17.804 19.000 -1.211 0.000 0.818 147 A HN 0.495 nan 8.150 nan 0.000 0.445 148 D N -0.052 120.141 120.400 -0.343 0.000 2.123 148 D HA -0.078 4.586 4.640 0.041 0.000 0.196 148 D C 2.256 178.437 176.300 -0.198 0.000 0.992 148 D CA 1.598 55.466 54.000 -0.220 0.000 0.833 148 D CB -0.416 40.287 40.800 -0.161 0.000 0.954 148 D HN 0.432 nan 8.370 nan 0.000 0.455 149 A N 0.465 123.149 122.820 -0.226 0.000 1.930 149 A HA -0.113 4.232 4.320 0.041 0.000 0.217 149 A C 2.532 180.028 177.584 -0.147 0.000 1.175 149 A CA 1.100 53.055 52.037 -0.136 0.000 0.627 149 A CB -0.632 18.317 19.000 -0.085 0.000 0.815 149 A HN 0.148 nan 8.150 nan 0.000 0.443 150 V N -0.258 119.403 119.914 -0.423 0.000 2.358 150 V HA -0.211 3.933 4.120 0.041 0.000 0.246 150 V C 2.477 178.598 176.094 0.045 0.000 1.047 150 V CA 1.856 63.946 62.300 -0.350 0.000 1.035 150 V CB -0.763 30.763 31.823 -0.494 0.000 0.658 150 V HN 0.591 nan 8.190 nan 0.000 0.452 151 L N 1.027 122.238 121.223 -0.020 0.000 2.046 151 L HA -0.068 4.296 4.340 0.041 0.000 0.208 151 L C 2.447 179.208 176.870 -0.181 0.000 1.077 151 L CA 2.351 57.026 54.840 -0.275 0.000 0.747 151 L CB -0.972 40.749 42.059 -0.565 0.000 0.896 151 L HN 0.213 nan 8.230 nan 0.000 0.432 152 A N -0.461 122.291 122.820 -0.114 0.000 1.902 152 A HA -0.109 4.236 4.320 0.041 0.000 0.217 152 A C 2.456 180.021 177.584 -0.033 0.000 1.181 152 A CA 1.873 53.863 52.037 -0.078 0.000 0.623 152 A CB -1.176 17.795 19.000 -0.049 0.000 0.818 152 A HN 0.584 nan 8.150 nan 0.000 0.443 153 A N -0.393 122.476 122.820 0.083 0.000 1.877 153 A HA -0.017 4.327 4.320 0.041 0.000 0.216 153 A C 2.144 179.798 177.584 0.116 0.000 1.186 153 A CA 1.735 53.869 52.037 0.163 0.000 0.620 153 A CB -0.675 18.636 19.000 0.519 0.000 0.822 153 A HN 0.798 nan 8.150 nan 0.000 0.443 154 L N 0.024 121.306 121.223 0.099 0.000 2.012 154 L HA -0.175 4.190 4.340 0.041 0.000 0.210 154 L C 2.175 178.900 176.870 -0.242 0.000 1.073 154 L CA 2.479 57.270 54.840 -0.082 0.000 0.748 154 L CB -0.638 41.401 42.059 -0.032 0.000 0.891 154 L HN 0.359 nan 8.230 nan 0.000 0.431 155 K N -0.383 119.903 120.400 -0.191 0.000 2.103 155 K HA -0.144 4.201 4.320 0.041 0.000 0.207 155 K C 2.090 178.590 176.600 -0.167 0.000 1.048 155 K CA 1.403 57.578 56.287 -0.187 0.000 0.930 155 K CB -0.449 31.956 32.500 -0.159 0.000 0.716 155 K HN 0.541 nan 8.250 nan 0.000 0.444 156 A N 0.939 123.654 122.820 -0.176 0.000 1.877 156 A HA -0.188 4.157 4.320 0.041 0.000 0.216 156 A C 1.745 179.204 177.584 -0.209 0.000 1.186 156 A CA 1.536 53.450 52.037 -0.205 0.000 0.620 156 A CB -0.769 18.066 19.000 -0.275 0.000 0.822 156 A HN 0.348 nan 8.150 nan 0.000 0.443 157 H N -0.769 118.226 119.070 -0.126 0.000 2.389 157 H HA 0.182 4.762 4.556 0.040 0.000 0.299 157 H C 2.008 177.260 175.328 -0.127 0.000 1.081 157 H CA 0.955 56.941 56.048 -0.104 0.000 1.345 157 H CB 0.017 29.700 29.762 -0.132 0.000 1.393 157 H HN 0.517 nan 8.280 nan 0.000 0.520 158 A N 0.408 123.084 122.820 -0.240 0.000 2.291 158 A HA 0.138 4.483 4.320 0.041 0.000 0.220 158 A C 0.105 177.685 177.584 -0.006 0.000 1.262 158 A CA -0.140 51.801 52.037 -0.161 0.000 0.867 158 A CB -0.341 18.358 19.000 -0.502 0.000 0.888 158 A HN 0.281 nan 8.150 nan 0.000 0.487 159 K N 0.000 120.399 120.400 -0.002 0.000 2.780 159 K HA 0.000 4.345 4.320 0.041 0.000 0.191 159 K CA 0.000 56.291 56.287 0.008 0.000 0.838 159 K CB 0.000 32.529 32.500 0.048 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543