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 2r1c_1_A DATA FIRST_RESID 5 DATA SEQUENCE KAHLEAQLKR ALAEEIQALE DPRLFLLTVE AVRLSKDGSV LSVYVEAFRE DATA SEQUENCE EEGALRALSR AERRLVAALA RRVRMRRLPR LEFLPWRASP A 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.529 176.600 -0.118 0.000 0.988 5 K CA 0.000 56.322 56.287 0.058 0.000 0.838 5 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 6 A N 1.555 124.360 122.820 -0.025 0.000 2.426 6 A HA 0.015 4.335 4.320 -0.001 0.000 0.247 6 A C 1.085 178.664 177.584 -0.008 0.000 1.389 6 A CA 0.482 52.492 52.037 -0.044 0.000 1.129 6 A CB -1.207 17.791 19.000 -0.004 0.000 0.928 6 A HN 0.455 nan 8.150 nan 0.000 0.557 7 H N -3.671 115.401 119.070 0.004 0.000 2.586 7 H HA 0.310 4.866 4.556 -0.001 0.000 0.273 7 H C 1.091 176.422 175.328 0.005 0.000 0.997 7 H CA 0.063 56.114 56.048 0.005 0.000 1.177 7 H CB -0.227 29.537 29.762 0.005 0.000 1.471 7 H HN 0.304 nan 8.280 nan 0.000 0.538 8 L N 1.800 122.810 121.223 -0.356 0.000 2.622 8 L HA -0.058 4.281 4.340 -0.001 0.000 0.233 8 L C 1.999 178.829 176.870 -0.068 0.000 1.156 8 L CA 0.781 55.507 54.840 -0.190 0.000 0.866 8 L CB -0.362 41.547 42.059 -0.251 0.000 0.980 8 L HN 0.572 nan 8.230 nan 0.000 0.448 9 E N -0.065 120.110 120.200 -0.041 0.000 2.208 9 E HA -0.327 4.023 4.350 -0.001 0.000 0.202 9 E C 1.923 178.537 176.600 0.022 0.000 1.014 9 E CA 1.419 57.819 56.400 -0.000 0.000 0.819 9 E CB -0.452 29.263 29.700 0.024 0.000 0.735 9 E HN 0.569 nan 8.360 nan 0.000 0.469 10 A N 1.435 124.281 122.820 0.043 0.000 1.877 10 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 10 A C 2.288 179.894 177.584 0.036 0.000 1.186 10 A CA 1.599 53.669 52.037 0.055 0.000 0.620 10 A CB -0.352 18.706 19.000 0.096 0.000 0.822 10 A HN 0.217 nan 8.150 nan 0.000 0.443 11 Q N -0.724 119.088 119.800 0.021 0.000 2.119 11 Q HA -0.104 4.235 4.340 -0.001 0.000 0.201 11 Q C 2.026 178.030 176.000 0.006 0.000 0.972 11 Q CA 1.085 56.895 55.803 0.011 0.000 0.847 11 Q CB -0.473 28.262 28.738 -0.004 0.000 0.903 11 Q HN 0.562 nan 8.270 nan 0.000 0.433 12 L N 0.985 122.207 121.223 -0.002 0.000 2.141 12 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 12 L C 2.407 179.282 176.870 0.009 0.000 1.094 12 L CA 1.464 56.302 54.840 -0.005 0.000 0.763 12 L CB -0.497 41.549 42.059 -0.023 0.000 0.908 12 L HN 0.128 nan 8.230 nan 0.000 0.437 13 K N -0.392 120.019 120.400 0.019 0.000 2.057 13 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 13 K C 2.297 178.917 176.600 0.034 0.000 1.050 13 K CA 1.080 57.387 56.287 0.033 0.000 0.935 13 K CB 0.085 32.610 32.500 0.041 0.000 0.715 13 K HN 0.199 nan 8.250 nan 0.000 0.439 14 R N -0.162 120.355 120.500 0.029 0.000 2.062 14 R HA -0.073 4.266 4.340 -0.001 0.000 0.231 14 R C 2.390 178.707 176.300 0.027 0.000 1.136 14 R CA 1.425 57.541 56.100 0.028 0.000 0.948 14 R CB -0.316 29.999 30.300 0.025 0.000 0.845 14 R HN 0.198 nan 8.270 nan 0.000 0.430 15 A N 0.961 123.795 122.820 0.024 0.000 1.930 15 A HA -0.053 4.266 4.320 -0.001 0.000 0.215 15 A C 2.094 179.698 177.584 0.032 0.000 1.176 15 A CA 0.688 52.739 52.037 0.023 0.000 0.632 15 A CB -0.345 18.665 19.000 0.017 0.000 0.819 15 A HN 0.284 nan 8.150 nan 0.000 0.445 16 L N -0.872 120.373 121.223 0.037 0.000 2.217 16 L HA -0.010 4.330 4.340 -0.001 0.000 0.211 16 L C 2.681 179.593 176.870 0.070 0.000 1.107 16 L CA 1.119 55.994 54.840 0.058 0.000 0.783 16 L CB -0.254 41.836 42.059 0.053 0.000 0.919 16 L HN 0.375 nan 8.230 nan 0.000 0.442 17 A N 0.690 123.543 122.820 0.056 0.000 1.877 17 A HA -0.265 4.055 4.320 -0.001 0.000 0.216 17 A C 2.130 179.741 177.584 0.044 0.000 1.186 17 A CA 1.824 53.892 52.037 0.053 0.000 0.620 17 A CB -0.622 18.404 19.000 0.043 0.000 0.822 17 A HN 0.715 nan 8.150 nan 0.000 0.443 18 E N 0.715 120.937 120.200 0.037 0.000 2.072 18 E HA -0.263 4.086 4.350 -0.001 0.000 0.191 18 E C 1.780 178.397 176.600 0.030 0.000 0.985 18 E CA 1.308 57.725 56.400 0.029 0.000 0.801 18 E CB -0.643 29.072 29.700 0.024 0.000 0.750 18 E HN 0.862 nan 8.360 nan 0.000 0.452 19 E N 1.222 121.444 120.200 0.037 0.000 2.268 19 E HA -0.114 4.236 4.350 -0.001 0.000 0.195 19 E C 0.518 177.141 176.600 0.039 0.000 0.995 19 E CA 0.151 56.574 56.400 0.038 0.000 0.836 19 E CB -0.227 29.502 29.700 0.049 0.000 0.763 19 E HN 0.178 nan 8.360 nan 0.000 0.491 20 I N 3.065 123.662 120.570 0.046 0.000 2.741 20 I HA -0.151 4.018 4.170 -0.001 0.000 0.288 20 I C 0.441 176.568 176.117 0.017 0.000 1.192 20 I CA 0.891 62.212 61.300 0.035 0.000 1.426 20 I CB -0.744 37.281 38.000 0.041 0.000 1.367 20 I HN 0.358 nan 8.210 nan 0.000 0.563 21 Q N 3.470 123.273 119.800 0.004 0.000 2.459 21 Q HA -0.271 4.069 4.340 -0.001 0.000 0.322 21 Q C 1.409 177.409 176.000 -0.001 0.000 1.427 21 Q CA 0.451 56.251 55.803 -0.004 0.000 0.861 21 Q CB -1.578 27.158 28.738 -0.004 0.000 1.137 21 Q HN 0.887 nan 8.270 nan 0.000 0.394 22 A N 0.790 123.611 122.820 0.001 0.000 1.813 22 A HA -0.280 4.040 4.320 -0.001 0.000 0.282 22 A C 1.058 178.634 177.584 -0.013 0.000 2.939 22 A CA 2.204 54.239 52.037 -0.003 0.000 0.824 22 A CB -0.521 18.482 19.000 0.005 0.000 0.815 22 A HN 0.689 nan 8.150 nan 0.000 0.565 23 L N 0.822 122.034 121.223 -0.018 0.000 2.515 23 L HA 0.166 4.505 4.340 -0.001 0.000 0.281 23 L C -0.632 176.225 176.870 -0.021 0.000 1.131 23 L CA -0.078 54.745 54.840 -0.028 0.000 0.905 23 L CB 0.155 42.188 42.059 -0.044 0.000 1.246 23 L HN 0.278 nan 8.230 nan 0.000 0.463 24 E N 4.310 124.498 120.200 -0.021 0.000 2.376 24 E HA 0.231 4.581 4.350 -0.001 0.000 0.236 24 E C -1.346 175.243 176.600 -0.018 0.000 0.962 24 E CA -0.235 56.150 56.400 -0.025 0.000 0.768 24 E CB 1.086 30.768 29.700 -0.030 0.000 1.236 24 E HN 0.454 nan 8.360 nan 0.000 0.431 25 D N 3.338 123.735 120.400 -0.005 0.000 2.473 25 D HA 0.200 4.839 4.640 -0.001 0.000 0.253 25 D C -1.714 174.615 176.300 0.048 0.000 1.233 25 D CA -2.104 51.908 54.000 0.020 0.000 0.908 25 D CB 1.964 42.784 40.800 0.033 0.000 1.170 25 D HN -0.009 nan 8.370 nan 0.000 0.558 26 P HA -0.100 nan 4.420 nan 0.000 0.220 26 P C 0.959 178.405 177.300 0.242 0.000 1.148 26 P CA 0.617 63.711 63.100 -0.010 0.000 0.803 26 P CB 0.494 32.167 31.700 -0.045 0.000 0.782 27 R N -0.899 119.728 120.500 0.212 0.000 2.236 27 R HA 0.125 4.464 4.340 -0.001 0.000 0.208 27 R C 2.202 178.645 176.300 0.239 0.000 1.036 27 R CA 0.488 56.731 56.100 0.238 0.000 1.001 27 R CB -0.376 30.001 30.300 0.129 0.000 0.896 27 R HN 0.263 nan 8.270 nan 0.000 0.464 28 L N -0.844 120.545 121.223 0.277 0.000 2.642 28 L HA 0.204 4.544 4.340 -0.001 0.000 0.233 28 L C -0.471 176.578 176.870 0.298 0.000 1.077 28 L CA 0.111 55.057 54.840 0.177 0.000 0.879 28 L CB 0.442 42.557 42.059 0.094 0.000 1.151 28 L HN -0.107 nan 8.230 nan 0.000 0.495 29 F N -1.156 118.788 119.950 -0.009 0.000 2.183 29 F HA -0.331 4.196 4.527 -0.000 0.000 0.318 29 F C 0.112 175.904 175.800 -0.014 0.000 0.327 29 F CA 0.193 58.189 58.000 -0.007 0.000 0.912 29 F CB -1.520 37.485 39.000 0.008 0.000 4.135 29 F HN -0.128 nan 8.300 nan 0.000 0.137 30 L N 1.918 123.286 121.223 0.240 0.000 2.525 30 L HA 0.303 4.642 4.340 -0.001 0.000 0.278 30 L C 0.006 176.903 176.870 0.045 0.000 1.218 30 L CA -0.072 54.842 54.840 0.125 0.000 0.878 30 L CB 0.220 42.371 42.059 0.152 0.000 1.127 30 L HN 0.468 nan 8.230 nan 0.000 0.492 31 L N 5.378 126.593 121.223 -0.013 0.000 2.276 31 L HA 0.404 4.744 4.340 -0.001 0.000 0.286 31 L C -0.319 176.521 176.870 -0.051 0.000 1.024 31 L CA -0.194 54.594 54.840 -0.087 0.000 0.826 31 L CB 1.283 43.306 42.059 -0.060 0.000 1.211 31 L HN 0.637 nan 8.230 nan 0.000 0.422 32 T N 3.714 118.200 114.554 -0.114 0.000 2.928 32 T HA 0.415 4.765 4.350 -0.001 0.000 0.284 32 T C -0.442 174.260 174.700 0.004 0.000 1.008 32 T CA -0.426 61.639 62.100 -0.058 0.000 1.057 32 T CB 1.664 70.457 68.868 -0.124 0.000 1.018 32 T HN 0.450 nan 8.240 nan 0.000 0.493 33 V N 1.226 121.167 119.914 0.045 0.000 2.313 33 V HA 0.481 4.600 4.120 -0.001 0.000 0.278 33 V C 0.991 177.135 176.094 0.084 0.000 1.017 33 V CA -0.548 61.807 62.300 0.092 0.000 0.823 33 V CB 1.061 32.940 31.823 0.092 0.000 1.010 33 V HN 1.010 nan 8.190 nan 0.000 0.443 34 E N 4.082 124.352 120.200 0.116 0.000 2.107 34 E HA 0.324 4.673 4.350 -0.001 0.000 0.191 34 E C 0.734 177.383 176.600 0.081 0.000 0.982 34 E CA 1.222 57.674 56.400 0.088 0.000 0.809 34 E CB 0.420 30.182 29.700 0.103 0.000 0.756 34 E HN 1.083 nan 8.360 nan 0.000 0.459 35 A N -0.612 122.295 122.820 0.145 0.000 2.583 35 A HA 0.518 4.837 4.320 -0.001 0.000 0.292 35 A C -1.651 176.083 177.584 0.251 0.000 1.045 35 A CA -0.669 51.454 52.037 0.143 0.000 0.672 35 A CB 1.767 20.791 19.000 0.039 0.000 1.283 35 A HN -0.013 nan 8.150 nan 0.000 0.419 36 V N 1.239 121.258 119.914 0.175 0.000 2.638 36 V HA 0.640 4.760 4.120 -0.001 0.000 0.306 36 V C -0.355 175.816 176.094 0.128 0.000 1.052 36 V CA -0.520 61.859 62.300 0.131 0.000 0.885 36 V CB 2.008 33.861 31.823 0.051 0.000 0.999 36 V HN 0.890 nan 8.190 nan 0.000 0.424 37 R N 3.815 124.390 120.500 0.124 0.000 2.599 37 R HA 0.751 5.091 4.340 -0.001 0.000 0.295 37 R C -1.344 174.970 176.300 0.023 0.000 0.963 37 R CA -0.678 55.478 56.100 0.094 0.000 0.883 37 R CB 2.559 32.957 30.300 0.162 0.000 1.171 37 R HN 0.596 nan 8.270 nan 0.000 0.450 38 L N 1.872 123.104 121.223 0.014 0.000 2.385 38 L HA 0.420 4.759 4.340 -0.001 0.000 0.273 38 L C -0.092 176.776 176.870 -0.005 0.000 0.990 38 L CA -0.518 54.315 54.840 -0.012 0.000 0.821 38 L CB 2.121 44.166 42.059 -0.024 0.000 1.279 38 L HN 0.820 nan 8.230 nan 0.000 0.412 39 S N 3.216 118.909 115.700 -0.013 0.000 2.576 39 S HA 0.136 4.606 4.470 -0.001 0.000 0.272 39 S C 0.968 175.564 174.600 -0.007 0.000 1.352 39 S CA -0.589 57.607 58.200 -0.007 0.000 1.021 39 S CB 0.885 64.078 63.200 -0.012 0.000 0.887 39 S HN 0.654 nan 8.310 nan 0.000 0.542 40 K N 1.361 121.760 120.400 -0.001 0.000 2.103 40 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 40 K C 1.264 177.861 176.600 -0.006 0.000 1.048 40 K CA 1.775 58.062 56.287 0.001 0.000 0.930 40 K CB -0.812 31.690 32.500 0.004 0.000 0.716 40 K HN 0.937 nan 8.250 nan 0.000 0.444 41 D N -0.620 119.775 120.400 -0.008 0.000 2.336 41 D HA 0.025 4.664 4.640 -0.001 0.000 0.229 41 D C 0.976 177.266 176.300 -0.018 0.000 1.061 41 D CA 0.634 54.627 54.000 -0.011 0.000 0.875 41 D CB -0.359 40.435 40.800 -0.010 0.000 0.904 41 D HN 0.206 nan 8.370 nan 0.000 0.525 42 G N 0.020 108.807 108.800 -0.022 0.000 2.233 42 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.270 42 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.270 42 G C 0.965 175.847 174.900 -0.030 0.000 1.011 42 G CA 0.861 45.942 45.100 -0.031 0.000 0.762 42 G HN 0.527 nan 8.290 nan 0.000 0.511 43 S N -2.018 113.667 115.700 -0.026 0.000 2.475 43 S HA 0.454 4.923 4.470 -0.001 0.000 0.224 43 S C 0.987 175.567 174.600 -0.032 0.000 1.042 43 S CA 1.165 59.350 58.200 -0.025 0.000 0.935 43 S CB 0.313 63.501 63.200 -0.020 0.000 0.801 43 S HN 1.184 nan 8.310 nan 0.000 0.509 44 V N 1.488 121.380 119.914 -0.036 0.000 2.735 44 V HA 0.758 4.878 4.120 -0.001 0.000 0.310 44 V C -1.402 174.656 176.094 -0.060 0.000 1.061 44 V CA -0.907 61.364 62.300 -0.049 0.000 0.913 44 V CB 1.930 33.727 31.823 -0.044 0.000 1.005 44 V HN 0.420 nan 8.190 nan 0.000 0.428 45 L N 4.502 125.673 121.223 -0.088 0.000 2.381 45 L HA 0.759 5.099 4.340 -0.001 0.000 0.268 45 L C -0.356 176.410 176.870 -0.173 0.000 0.997 45 L CA 0.195 54.969 54.840 -0.110 0.000 0.818 45 L CB 2.630 44.620 42.059 -0.116 0.000 1.310 45 L HN 0.692 nan 8.230 nan 0.000 0.416 46 S N 2.697 118.286 115.700 -0.186 0.000 2.449 46 S HA 0.544 5.014 4.470 -0.001 0.000 0.310 46 S C -1.011 173.363 174.600 -0.377 0.000 1.096 46 S CA -0.487 57.518 58.200 -0.326 0.000 1.095 46 S CB 1.755 64.744 63.200 -0.351 0.000 1.007 46 S HN 0.451 nan 8.310 nan 0.000 0.474 47 V N 5.732 125.364 119.914 -0.471 0.000 2.293 47 V HA 0.409 4.529 4.120 -0.001 0.000 0.275 47 V C -1.612 174.352 176.094 -0.217 0.000 1.021 47 V CA -0.644 61.461 62.300 -0.325 0.000 0.815 47 V CB 0.062 31.602 31.823 -0.472 0.000 1.025 47 V HN 0.876 nan 8.190 nan 0.000 0.448 48 Y N 5.324 125.643 120.300 0.032 0.000 2.594 48 Y HA 0.317 4.866 4.550 -0.001 0.000 0.344 48 Y C 0.638 176.634 175.900 0.159 0.000 1.185 48 Y CA -0.109 58.047 58.100 0.094 0.000 1.565 48 Y CB 0.476 38.973 38.460 0.061 0.000 1.415 48 Y HN 0.395 nan 8.280 nan 0.000 0.488 49 V N 3.445 123.568 119.914 0.348 0.000 2.686 49 V HA 0.075 4.195 4.120 -0.001 0.000 0.295 49 V C 0.298 176.650 176.094 0.431 0.000 1.055 49 V CA -0.534 61.968 62.300 0.337 0.000 1.050 49 V CB 1.411 33.472 31.823 0.397 0.000 0.984 49 V HN 0.497 nan 8.190 nan 0.000 0.482 50 E N 3.343 123.632 120.200 0.148 0.000 2.133 50 E HA 0.684 5.034 4.350 -0.001 0.000 0.274 50 E C -0.696 175.332 176.600 -0.953 0.000 0.930 50 E CA -0.326 55.968 56.400 -0.177 0.000 0.770 50 E CB 1.667 31.320 29.700 -0.078 0.000 1.104 50 E HN 0.780 nan 8.360 nan 0.000 0.403 51 A N 3.859 125.287 122.820 -2.321 0.000 2.539 51 A HA 0.525 4.844 4.320 -0.001 0.000 0.296 51 A C -0.371 176.513 177.584 -1.166 0.000 1.073 51 A CA -0.622 50.337 52.037 -1.796 0.000 0.700 51 A CB 0.505 18.266 19.000 -2.064 0.000 1.296 51 A HN 0.565 nan 8.150 nan 0.000 0.405 52 F N 0.453 120.135 119.950 -0.447 0.000 2.293 52 F HA 0.167 4.693 4.527 -0.001 0.000 0.297 52 F C 1.272 176.998 175.800 -0.123 0.000 1.089 52 F CA 1.219 59.090 58.000 -0.214 0.000 1.377 52 F CB 0.218 39.079 39.000 -0.231 0.000 1.051 52 F HN 0.437 nan 8.300 nan 0.000 0.511 53 R N 0.089 120.591 120.500 0.004 0.000 2.522 53 R HA 0.237 4.577 4.340 -0.001 0.000 0.283 53 R C -0.906 175.509 176.300 0.193 0.000 1.074 53 R CA -0.637 55.503 56.100 0.068 0.000 0.925 53 R CB 1.884 32.105 30.300 -0.132 0.000 1.205 53 R HN 0.063 nan 8.270 nan 0.000 0.436 54 E N 2.320 122.729 120.200 0.348 0.000 2.360 54 E HA 0.039 4.389 4.350 -0.001 0.000 0.269 54 E C -0.358 176.355 176.600 0.189 0.000 1.022 54 E CA 0.113 56.744 56.400 0.385 0.000 0.887 54 E CB 1.172 31.006 29.700 0.223 0.000 0.990 54 E HN 0.298 nan 8.360 nan 0.000 0.426 55 E N 2.693 122.999 120.200 0.177 0.000 2.314 55 E HA 0.058 4.407 4.350 -0.001 0.000 0.272 55 E C -0.067 176.587 176.600 0.090 0.000 0.884 55 E CA -0.258 56.208 56.400 0.109 0.000 0.753 55 E CB 1.315 31.077 29.700 0.103 0.000 1.213 55 E HN 0.503 nan 8.360 nan 0.000 0.432 56 E N 2.237 122.473 120.200 0.060 0.000 2.070 56 E HA -0.207 4.143 4.350 -0.001 0.000 0.197 56 E C 1.582 178.201 176.600 0.032 0.000 1.004 56 E CA 1.534 57.959 56.400 0.041 0.000 0.805 56 E CB -0.063 29.654 29.700 0.029 0.000 0.744 56 E HN 0.756 nan 8.360 nan 0.000 0.451 57 G N 1.260 110.078 108.800 0.030 0.000 2.446 57 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 57 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 57 G C 1.686 176.590 174.900 0.005 0.000 1.168 57 G CA 1.035 46.144 45.100 0.015 0.000 0.771 57 G HN 0.371 nan 8.290 nan 0.000 0.551 58 A N -0.066 122.767 122.820 0.022 0.000 2.066 58 A HA 0.306 4.626 4.320 -0.001 0.000 0.218 58 A C 2.324 179.907 177.584 -0.002 0.000 1.157 58 A CA 0.729 52.767 52.037 0.002 0.000 0.670 58 A CB -0.182 18.835 19.000 0.028 0.000 0.804 58 A HN 0.368 nan 8.150 nan 0.000 0.453 59 L N -1.025 120.225 121.223 0.045 0.000 1.909 59 L HA -0.131 4.209 4.340 -0.001 0.000 0.216 59 L C 2.703 179.563 176.870 -0.016 0.000 1.097 59 L CA 1.410 56.275 54.840 0.041 0.000 0.777 59 L CB -0.707 41.386 42.059 0.057 0.000 0.887 59 L HN 0.250 nan 8.230 nan 0.000 0.432 60 R N 0.096 120.594 120.500 -0.004 0.000 2.139 60 R HA -0.182 4.158 4.340 -0.001 0.000 0.243 60 R C 2.246 178.526 176.300 -0.033 0.000 1.145 60 R CA 1.304 57.398 56.100 -0.010 0.000 0.976 60 R CB -0.577 29.723 30.300 0.001 0.000 0.866 60 R HN 0.483 nan 8.270 nan 0.000 0.449 61 A N 1.048 123.840 122.820 -0.047 0.000 1.969 61 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 61 A C 2.120 179.632 177.584 -0.121 0.000 1.169 61 A CA 0.936 52.936 52.037 -0.062 0.000 0.635 61 A CB -0.369 18.600 19.000 -0.052 0.000 0.810 61 A HN 0.185 nan 8.150 nan 0.000 0.445 62 L N 0.382 121.473 121.223 -0.220 0.000 2.083 62 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 62 L C 3.041 179.746 176.870 -0.276 0.000 1.083 62 L CA 1.686 56.236 54.840 -0.482 0.000 0.752 62 L CB -0.454 41.030 42.059 -0.959 0.000 0.899 62 L HN 0.639 nan 8.230 nan 0.000 0.433 63 S N -0.463 115.187 115.700 -0.084 0.000 2.387 63 S HA -0.218 4.252 4.470 -0.001 0.000 0.226 63 S C 2.085 176.708 174.600 0.039 0.000 1.026 63 S CA 0.710 58.945 58.200 0.059 0.000 0.972 63 S CB -0.360 62.879 63.200 0.065 0.000 0.814 63 S HN 0.359 nan 8.310 nan 0.000 0.477 64 R N 1.462 121.962 120.500 0.001 0.000 2.115 64 R HA 0.121 4.460 4.340 -0.001 0.000 0.230 64 R C 1.941 178.245 176.300 0.008 0.000 1.111 64 R CA 1.147 57.249 56.100 0.004 0.000 0.976 64 R CB -0.509 29.787 30.300 -0.007 0.000 0.870 64 R HN 0.523 nan 8.270 nan 0.000 0.445 65 A N 0.156 122.972 122.820 -0.007 0.000 2.307 65 A HA 0.072 4.391 4.320 -0.001 0.000 0.218 65 A C 1.292 178.907 177.584 0.052 0.000 1.228 65 A CA -0.064 51.975 52.037 0.004 0.000 0.857 65 A CB -0.022 18.959 19.000 -0.032 0.000 0.897 65 A HN 0.406 nan 8.150 nan 0.000 0.495 66 E N 0.134 120.391 120.200 0.094 0.000 2.077 66 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 66 E C 1.878 178.537 176.600 0.098 0.000 0.989 66 E CA 0.871 57.369 56.400 0.164 0.000 0.800 66 E CB -0.094 29.711 29.700 0.175 0.000 0.746 66 E HN 0.358 nan 8.360 nan 0.000 0.452 67 R N 0.599 121.136 120.500 0.061 0.000 2.081 67 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 67 R C 2.276 178.598 176.300 0.037 0.000 1.131 67 R CA 1.051 57.175 56.100 0.040 0.000 0.960 67 R CB -0.628 29.688 30.300 0.028 0.000 0.856 67 R HN 0.172 nan 8.270 nan 0.000 0.436 68 R N 0.826 121.348 120.500 0.037 0.000 2.092 68 R HA -0.021 4.318 4.340 -0.001 0.000 0.231 68 R C 2.367 178.692 176.300 0.042 0.000 1.119 68 R CA 1.001 57.119 56.100 0.031 0.000 0.970 68 R CB -0.192 30.122 30.300 0.024 0.000 0.864 68 R HN 0.147 nan 8.270 nan 0.000 0.440 69 L N 0.015 121.277 121.223 0.065 0.000 2.083 69 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 69 L C 2.500 179.410 176.870 0.065 0.000 1.083 69 L CA 0.811 55.703 54.840 0.086 0.000 0.752 69 L CB -0.444 41.714 42.059 0.164 0.000 0.899 69 L HN 0.139 nan 8.230 nan 0.000 0.433 70 V N 0.077 120.023 119.914 0.054 0.000 2.358 70 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 70 V C 2.639 178.745 176.094 0.020 0.000 1.047 70 V CA 1.841 64.158 62.300 0.028 0.000 1.035 70 V CB -0.104 31.731 31.823 0.020 0.000 0.658 70 V HN 0.433 nan 8.190 nan 0.000 0.452 71 A N -0.270 122.564 122.820 0.023 0.000 1.933 71 A HA -0.052 4.267 4.320 -0.001 0.000 0.218 71 A C 2.386 179.980 177.584 0.016 0.000 1.175 71 A CA 2.115 54.161 52.037 0.016 0.000 0.628 71 A CB -0.870 18.139 19.000 0.016 0.000 0.814 71 A HN 0.794 nan 8.150 nan 0.000 0.444 72 A N -0.369 122.464 122.820 0.022 0.000 1.897 72 A HA 0.046 4.366 4.320 -0.001 0.000 0.215 72 A C 2.142 179.737 177.584 0.019 0.000 1.181 72 A CA 1.288 53.338 52.037 0.021 0.000 0.620 72 A CB -0.533 18.484 19.000 0.028 0.000 0.821 72 A HN 0.454 nan 8.150 nan 0.000 0.443 73 L N -0.670 120.565 121.223 0.020 0.000 2.046 73 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 73 L C 3.123 179.996 176.870 0.005 0.000 1.077 73 L CA 1.048 55.895 54.840 0.012 0.000 0.747 73 L CB -0.562 41.501 42.059 0.007 0.000 0.896 73 L HN 0.455 nan 8.230 nan 0.000 0.432 74 A N 0.095 122.918 122.820 0.005 0.000 1.883 74 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 74 A C 2.432 180.018 177.584 0.003 0.000 1.186 74 A CA 2.101 54.139 52.037 0.002 0.000 0.624 74 A CB -0.608 18.394 19.000 0.003 0.000 0.822 74 A HN 0.367 nan 8.150 nan 0.000 0.444 75 R N -1.166 119.337 120.500 0.006 0.000 2.075 75 R HA -0.131 4.209 4.340 -0.001 0.000 0.232 75 R C 2.406 178.710 176.300 0.006 0.000 1.126 75 R CA 1.595 57.699 56.100 0.006 0.000 0.963 75 R CB -0.192 30.113 30.300 0.007 0.000 0.858 75 R HN 0.382 nan 8.270 nan 0.000 0.435 76 R N 0.024 120.528 120.500 0.007 0.000 2.075 76 R HA -0.050 4.289 4.340 -0.001 0.000 0.232 76 R C 1.911 178.214 176.300 0.005 0.000 1.126 76 R CA 1.593 57.697 56.100 0.008 0.000 0.963 76 R CB -0.685 29.621 30.300 0.011 0.000 0.858 76 R HN 0.220 nan 8.270 nan 0.000 0.435 77 V N 0.189 120.104 119.914 0.002 0.000 3.307 77 V HA 0.165 4.284 4.120 -0.001 0.000 0.253 77 V C 0.079 176.171 176.094 -0.003 0.000 1.149 77 V CA 0.608 62.907 62.300 -0.002 0.000 1.112 77 V CB -0.333 31.486 31.823 -0.006 0.000 0.777 77 V HN 0.531 nan 8.190 nan 0.000 0.464 78 R N -0.249 120.250 120.500 -0.002 0.000 3.422 78 R HA -0.178 4.162 4.340 -0.001 0.000 0.267 78 R C 0.033 176.329 176.300 -0.006 0.000 1.074 78 R CA 0.518 56.617 56.100 -0.002 0.000 0.718 78 R CB -2.113 28.186 30.300 -0.001 0.000 1.157 78 R HN 0.462 nan 8.270 nan 0.000 0.440 79 M N 0.376 119.971 119.600 -0.008 0.000 2.250 79 M HA 0.140 4.619 4.480 -0.001 0.000 0.344 79 M C 1.931 178.225 176.300 -0.010 0.000 1.150 79 M CA -0.116 55.177 55.300 -0.012 0.000 1.147 79 M CB 0.905 33.495 32.600 -0.017 0.000 1.498 79 M HN 0.107 nan 8.290 nan 0.000 0.461 80 R N 2.910 123.404 120.500 -0.010 0.000 2.066 80 R HA -0.032 4.308 4.340 -0.001 0.000 0.232 80 R C 0.066 176.360 176.300 -0.009 0.000 1.131 80 R CA 1.485 57.580 56.100 -0.008 0.000 0.955 80 R CB 0.163 30.458 30.300 -0.008 0.000 0.851 80 R HN 0.781 nan 8.270 nan 0.000 0.432 81 R N 1.010 121.503 120.500 -0.013 0.000 2.358 81 R HA 0.376 4.716 4.340 -0.001 0.000 0.309 81 R C -1.211 175.079 176.300 -0.017 0.000 1.026 81 R CA -0.721 55.370 56.100 -0.014 0.000 0.909 81 R CB 0.833 31.125 30.300 -0.014 0.000 1.153 81 R HN -0.136 nan 8.270 nan 0.000 0.515 82 L N 4.442 125.656 121.223 -0.015 0.000 2.360 82 L HA 0.347 4.687 4.340 -0.001 0.000 0.276 82 L C -1.873 174.983 176.870 -0.023 0.000 1.121 82 L CA -1.576 53.253 54.840 -0.019 0.000 0.845 82 L CB 0.472 42.523 42.059 -0.013 0.000 1.143 82 L HN 0.512 nan 8.230 nan 0.000 0.452 83 P HA 0.110 nan 4.420 nan 0.000 0.267 83 P C -0.563 176.712 177.300 -0.041 0.000 1.200 83 P CA -0.382 62.695 63.100 -0.039 0.000 0.772 83 P CB 0.413 32.083 31.700 -0.050 0.000 0.855 84 R N 1.636 122.112 120.500 -0.040 0.000 2.590 84 R HA 0.260 4.599 4.340 -0.001 0.000 0.274 84 R C -0.134 176.121 176.300 -0.075 0.000 1.061 84 R CA -0.332 55.743 56.100 -0.042 0.000 1.081 84 R CB -0.392 29.888 30.300 -0.034 0.000 0.984 84 R HN 0.401 nan 8.270 nan 0.000 0.448 85 L N 1.804 122.975 121.223 -0.087 0.000 2.346 85 L HA 0.358 4.697 4.340 -0.001 0.000 0.276 85 L C -0.347 176.413 176.870 -0.183 0.000 1.006 85 L CA -0.290 54.442 54.840 -0.180 0.000 0.817 85 L CB 1.606 43.530 42.059 -0.225 0.000 1.272 85 L HN 0.730 nan 8.230 nan 0.000 0.421 86 E N 2.978 123.013 120.200 -0.275 0.000 2.288 86 E HA 0.499 4.849 4.350 -0.001 0.000 0.268 86 E C -1.626 174.742 176.600 -0.385 0.000 0.885 86 E CA -0.659 55.619 56.400 -0.204 0.000 0.767 86 E CB 1.698 31.320 29.700 -0.129 0.000 1.220 86 E HN 0.358 nan 8.360 nan 0.000 0.427 87 F N 1.801 121.709 119.950 -0.071 0.000 2.436 87 F HA 0.443 4.970 4.527 -0.001 0.000 0.340 87 F C -0.181 175.569 175.800 -0.082 0.000 1.113 87 F CA -0.857 57.104 58.000 -0.064 0.000 1.022 87 F CB 1.624 40.623 39.000 -0.002 0.000 1.128 87 F HN 0.375 nan 8.300 nan 0.000 0.466 88 L N 5.853 127.085 121.223 0.014 0.000 2.342 88 L HA 0.665 5.004 4.340 -0.001 0.000 0.271 88 L C -2.319 174.614 176.870 0.106 0.000 1.008 88 L CA -2.370 52.458 54.840 -0.019 0.000 0.818 88 L CB 2.192 44.108 42.059 -0.237 0.000 1.296 88 L HN 0.307 nan 8.230 nan 0.000 0.427 89 P HA -0.074 nan 4.420 nan 0.000 0.262 89 P C -1.208 176.095 177.300 0.005 0.000 1.182 89 P CA 0.095 63.127 63.100 -0.113 0.000 0.761 89 P CB -0.115 31.421 31.700 -0.273 0.000 0.795 90 W N 3.429 124.776 121.300 0.078 0.000 2.170 90 W HA 0.236 4.896 4.660 -0.000 0.000 0.342 90 W C 1.475 178.016 176.519 0.035 0.000 1.294 90 W CA -0.964 56.421 57.345 0.067 0.000 1.246 90 W CB -0.356 29.103 29.460 -0.002 0.000 1.156 90 W HN 0.583 nan 8.180 nan 0.000 0.572 91 R N 1.337 121.955 120.500 0.196 0.000 3.442 91 R HA -0.372 3.968 4.340 -0.001 0.000 0.216 91 R C 1.627 177.919 176.300 -0.013 0.000 0.747 91 R CA 2.001 58.137 56.100 0.060 0.000 1.290 91 R CB -2.156 28.199 30.300 0.090 0.000 0.787 91 R HN 0.846 nan 8.270 nan 0.000 0.625 92 A N 2.064 124.824 122.820 -0.100 0.000 2.309 92 A HA -0.131 4.188 4.320 -0.001 0.000 0.201 92 A C 0.235 177.787 177.584 -0.053 0.000 1.388 92 A CA 1.408 53.372 52.037 -0.121 0.000 0.882 92 A CB -0.782 18.131 19.000 -0.144 0.000 0.737 92 A HN 0.411 nan 8.150 nan 0.000 0.559 93 S N 1.563 117.245 115.700 -0.030 0.000 2.558 93 S HA 0.258 4.728 4.470 -0.001 0.000 0.291 93 S C -1.879 172.718 174.600 -0.005 0.000 1.306 93 S CA -0.379 57.807 58.200 -0.023 0.000 1.056 93 S CB 0.161 63.344 63.200 -0.028 0.000 0.836 93 S HN 0.532 nan 8.310 nan 0.000 0.504 94 P HA 0.340 nan 4.420 nan 0.000 0.267 94 P C -0.812 176.493 177.300 0.008 0.000 1.205 94 P CA -0.170 62.931 63.100 0.001 0.000 0.765 94 P CB 0.726 32.424 31.700 -0.004 0.000 0.828 95 A N 0.000 122.831 122.820 0.018 0.000 2.254 95 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 95 A CA 0.000 52.050 52.037 0.021 0.000 0.836 95 A CB 0.000 19.013 19.000 0.022 0.000 0.831 95 A HN 0.000 nan 8.150 nan 0.000 0.486