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 1tq8_1_B DATA FIRST_RESID 13 DATA SEQUENCE SLSAYKTVVV GTDGSDSSXR AVDRAAQIAG ADAKLIIASA YLPXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXTAPIYEI LHDAKERAHN AGAKNVEERP IVGAPVDALV DATA SEQUENCE NLADEEKADL LVVGNVGLST IAGRLLGSVP ANVSRRAKVD VLIVHTT 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.581 174.600 -0.031 0.000 1.055 13 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 13 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 14 L N 1.071 122.267 121.223 -0.044 0.000 2.330 14 L HA 0.846 5.186 4.340 0.000 0.000 0.271 14 L C -0.079 176.747 176.870 -0.074 0.000 1.013 14 L CA -0.544 54.258 54.840 -0.062 0.000 0.816 14 L CB 2.020 44.029 42.059 -0.082 0.000 1.287 14 L HN 0.881 nan 8.230 nan 0.000 0.435 15 S N 0.738 116.384 115.700 -0.089 0.000 2.634 15 S HA 0.785 5.255 4.470 0.000 0.000 0.296 15 S C -0.241 174.264 174.600 -0.158 0.000 1.104 15 S CA -0.354 57.791 58.200 -0.092 0.000 0.920 15 S CB 1.785 64.955 63.200 -0.051 0.000 1.111 15 S HN 0.708 nan 8.310 nan 0.000 0.493 16 A N 1.472 124.211 122.820 -0.136 0.000 2.521 16 A HA 0.310 4.630 4.320 0.000 0.000 0.237 16 A C -0.633 176.861 177.584 -0.151 0.000 1.087 16 A CA 0.377 52.310 52.037 -0.173 0.000 0.777 16 A CB -0.446 18.520 19.000 -0.057 0.000 1.035 16 A HN 0.781 nan 8.150 nan 0.000 0.510 17 Y N 0.189 120.499 120.300 0.018 0.000 2.411 17 Y HA 0.144 4.694 4.550 0.000 0.000 0.333 17 Y C 1.443 177.353 175.900 0.016 0.000 1.186 17 Y CA -0.198 57.914 58.100 0.020 0.000 1.381 17 Y CB 0.794 39.266 38.460 0.020 0.000 1.273 17 Y HN 0.601 nan 8.280 nan 0.000 0.546 18 K N 0.432 120.947 120.400 0.191 0.000 2.306 18 K HA 0.146 4.466 4.320 0.000 0.000 0.200 18 K C 0.013 176.663 176.600 0.083 0.000 1.083 18 K CA 0.612 56.962 56.287 0.105 0.000 0.959 18 K CB 0.203 32.748 32.500 0.074 0.000 0.994 18 K HN 0.499 nan 8.250 nan 0.000 0.492 19 T N 2.263 116.864 114.554 0.078 0.000 2.893 19 T HA 0.425 4.775 4.350 0.000 0.000 0.324 19 T C -0.438 174.264 174.700 0.003 0.000 1.082 19 T CA -0.536 61.585 62.100 0.035 0.000 0.983 19 T CB 1.678 70.560 68.868 0.023 0.000 1.005 19 T HN -0.289 nan 8.240 nan 0.000 0.475 20 V N 4.072 123.981 119.914 -0.009 0.000 2.398 20 V HA 0.522 4.642 4.120 0.000 0.000 0.286 20 V C 0.062 176.127 176.094 -0.048 0.000 1.026 20 V CA -0.758 61.509 62.300 -0.054 0.000 0.868 20 V CB 1.655 33.451 31.823 -0.045 0.000 0.982 20 V HN 0.676 nan 8.190 nan 0.000 0.443 21 V N 5.060 124.934 119.914 -0.066 0.000 2.667 21 V HA 0.702 4.822 4.120 0.000 0.000 0.308 21 V C -0.355 175.706 176.094 -0.055 0.000 1.048 21 V CA -0.689 61.580 62.300 -0.052 0.000 0.928 21 V CB 2.072 33.865 31.823 -0.050 0.000 1.004 21 V HN 0.631 nan 8.190 nan 0.000 0.444 22 V N 2.962 122.850 119.914 -0.044 0.000 2.655 22 V HA 0.830 4.950 4.120 0.000 0.000 0.301 22 V C 0.175 176.248 176.094 -0.034 0.000 1.082 22 V CA 0.147 62.423 62.300 -0.041 0.000 0.899 22 V CB 1.692 33.491 31.823 -0.039 0.000 1.014 22 V HN 1.044 nan 8.190 nan 0.000 0.429 23 G N 3.326 112.107 108.800 -0.031 0.000 2.476 23 G HA2 0.629 4.589 3.960 0.000 0.000 0.286 23 G HA3 0.629 4.589 3.960 0.000 0.000 0.286 23 G C -0.297 174.589 174.900 -0.024 0.000 1.177 23 G CA 0.215 45.300 45.100 -0.026 0.000 0.870 23 G HN 1.229 nan 8.290 nan 0.000 0.528 24 T N -1.284 113.258 114.554 -0.021 0.000 2.886 24 T HA 0.391 4.741 4.350 0.000 0.000 0.330 24 T C -0.910 173.782 174.700 -0.014 0.000 1.488 24 T CA -0.214 61.875 62.100 -0.018 0.000 1.054 24 T CB 1.964 70.820 68.868 -0.019 0.000 1.348 24 T HN 0.585 nan 8.240 nan 0.000 0.489 25 D N 0.960 121.353 120.400 -0.011 0.000 2.540 25 D HA 0.279 4.919 4.640 0.000 0.000 0.229 25 D C 1.368 177.666 176.300 -0.004 0.000 1.250 25 D CA 0.666 54.661 54.000 -0.008 0.000 0.817 25 D CB -0.023 40.771 40.800 -0.010 0.000 1.060 25 D HN 1.280 nan 8.370 nan 0.000 0.508 26 G N 1.048 109.845 108.800 -0.004 0.000 2.225 26 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 26 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 26 G C 0.496 175.395 174.900 -0.001 0.000 0.988 26 G CA 0.467 45.567 45.100 0.000 0.000 0.625 26 G HN 0.879 nan 8.290 nan 0.000 0.527 27 S N 0.438 116.136 115.700 -0.004 0.000 2.584 27 S HA 0.380 4.850 4.470 0.000 0.000 0.270 27 S C 1.130 175.727 174.600 -0.005 0.000 1.346 27 S CA 0.485 58.683 58.200 -0.004 0.000 1.018 27 S CB 1.179 64.376 63.200 -0.005 0.000 0.899 27 S HN 0.163 nan 8.310 nan 0.000 0.542 28 D N 1.389 121.787 120.400 -0.003 0.000 2.133 28 D HA -0.143 4.497 4.640 0.000 0.000 0.195 28 D C 2.096 178.393 176.300 -0.005 0.000 0.997 28 D CA 1.752 55.750 54.000 -0.004 0.000 0.840 28 D CB -0.631 40.167 40.800 -0.002 0.000 0.947 28 D HN 0.637 nan 8.370 nan 0.000 0.452 29 S N 0.231 115.928 115.700 -0.006 0.000 2.359 29 S HA -0.128 4.342 4.470 0.000 0.000 0.223 29 S C 1.291 175.886 174.600 -0.009 0.000 1.039 29 S CA 1.000 59.197 58.200 -0.007 0.000 1.042 29 S CB -0.079 63.117 63.200 -0.007 0.000 0.915 29 S HN 0.119 nan 8.310 nan 0.000 0.439 33 A N 1.290 124.103 122.820 -0.011 0.000 1.969 33 A HA -0.012 4.308 4.320 0.000 0.000 0.218 33 A C 2.005 179.579 177.584 -0.017 0.000 1.169 33 A CA 1.473 53.502 52.037 -0.014 0.000 0.635 33 A CB -0.264 18.725 19.000 -0.017 0.000 0.810 33 A HN 0.051 nan 8.150 nan 0.000 0.445 34 V N 0.599 120.501 119.914 -0.019 0.000 2.295 34 V HA -0.250 3.870 4.120 0.000 0.000 0.246 34 V C 2.197 178.281 176.094 -0.018 0.000 1.049 34 V CA 2.304 64.589 62.300 -0.024 0.000 1.024 34 V CB -0.904 30.901 31.823 -0.029 0.000 0.648 34 V HN 0.466 nan 8.190 nan 0.000 0.447 35 D N -0.082 120.311 120.400 -0.012 0.000 2.116 35 D HA -0.208 4.432 4.640 0.000 0.000 0.193 35 D C 2.305 178.605 176.300 0.000 0.000 0.998 35 D CA 1.617 55.614 54.000 -0.005 0.000 0.836 35 D CB -0.327 40.471 40.800 -0.003 0.000 0.951 35 D HN 0.244 nan 8.370 nan 0.000 0.449 36 R N 0.998 121.498 120.500 -0.001 0.000 2.081 36 R HA 0.006 4.346 4.340 0.000 0.000 0.235 36 R C 1.923 178.225 176.300 0.005 0.000 1.131 36 R CA 1.802 57.904 56.100 0.004 0.000 0.960 36 R CB -0.830 29.471 30.300 0.002 0.000 0.856 36 R HN 0.100 nan 8.270 nan 0.000 0.436 37 A N 0.285 123.101 122.820 -0.007 0.000 1.902 37 A HA -0.037 4.283 4.320 0.000 0.000 0.217 37 A C 2.394 179.979 177.584 0.002 0.000 1.181 37 A CA 1.856 53.886 52.037 -0.012 0.000 0.623 37 A CB -1.092 17.892 19.000 -0.026 0.000 0.818 37 A HN 0.503 nan 8.150 nan 0.000 0.443 38 A N -1.228 121.593 122.820 0.001 0.000 1.898 38 A HA -0.198 4.122 4.320 0.000 0.000 0.216 38 A C 2.183 179.781 177.584 0.024 0.000 1.181 38 A CA 1.757 53.800 52.037 0.011 0.000 0.620 38 A CB -0.523 18.480 19.000 0.006 0.000 0.819 38 A HN 0.513 nan 8.150 nan 0.000 0.442 39 Q N 0.126 119.939 119.800 0.022 0.000 2.135 39 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 39 Q C 1.900 177.923 176.000 0.039 0.000 0.981 39 Q CA 1.856 57.676 55.803 0.027 0.000 0.856 39 Q CB -0.262 28.490 28.738 0.024 0.000 0.902 39 Q HN 0.752 nan 8.270 nan 0.000 0.425 40 I N 0.048 120.646 120.570 0.047 0.000 2.333 40 I HA -0.149 4.021 4.170 0.000 0.000 0.246 40 I C 2.410 178.574 176.117 0.078 0.000 1.106 40 I CA 0.744 62.089 61.300 0.076 0.000 1.411 40 I CB -0.437 37.622 38.000 0.099 0.000 1.082 40 I HN 0.092 nan 8.210 nan 0.000 0.420 41 A N 0.787 123.641 122.820 0.057 0.000 1.902 41 A HA 0.045 4.365 4.320 0.000 0.000 0.217 41 A C 1.988 179.602 177.584 0.051 0.000 1.181 41 A CA 1.619 53.688 52.037 0.054 0.000 0.623 41 A CB -1.155 17.866 19.000 0.036 0.000 0.818 41 A HN 0.522 nan 8.150 nan 0.000 0.443 42 G N -1.447 107.380 108.800 0.044 0.000 2.629 42 G HA2 -0.084 3.876 3.960 0.000 0.000 0.313 42 G HA3 -0.084 3.876 3.960 0.000 0.000 0.313 42 G C 1.245 176.169 174.900 0.040 0.000 1.217 42 G CA 1.946 47.069 45.100 0.039 0.000 0.994 42 G HN 1.676 nan 8.290 nan 0.000 0.549 43 A N -1.910 120.930 122.820 0.034 0.000 2.141 43 A HA 0.443 4.763 4.320 0.000 0.000 0.201 43 A C 1.439 179.041 177.584 0.030 0.000 1.344 43 A CA 1.375 53.430 52.037 0.031 0.000 0.971 43 A CB 0.493 19.506 19.000 0.023 0.000 1.035 43 A HN 0.486 nan 8.150 nan 0.000 0.480 44 D N 0.840 121.258 120.400 0.029 0.000 2.342 44 D HA 0.424 5.064 4.640 0.000 0.000 0.221 44 D C 0.362 176.683 176.300 0.035 0.000 1.101 44 D CA 0.791 54.807 54.000 0.028 0.000 0.837 44 D CB 0.606 41.419 40.800 0.022 0.000 0.938 44 D HN 0.396 nan 8.370 nan 0.000 0.508 45 A N 0.531 123.376 122.820 0.042 0.000 2.454 45 A HA 0.495 4.815 4.320 0.000 0.000 0.302 45 A C -0.505 177.105 177.584 0.043 0.000 1.079 45 A CA -0.790 51.276 52.037 0.049 0.000 0.731 45 A CB 2.236 21.276 19.000 0.067 0.000 1.299 45 A HN -0.057 nan 8.150 nan 0.000 0.413 46 K N 1.195 121.618 120.400 0.039 0.000 2.227 46 K HA 0.507 4.827 4.320 0.000 0.000 0.280 46 K C -1.333 175.280 176.600 0.021 0.000 1.041 46 K CA -0.466 55.840 56.287 0.030 0.000 0.905 46 K CB 0.714 33.229 32.500 0.025 0.000 1.068 46 K HN 0.568 nan 8.250 nan 0.000 0.470 47 L N 6.972 128.204 121.223 0.015 0.000 2.265 47 L HA 0.426 4.766 4.340 0.000 0.000 0.289 47 L C -1.122 175.741 176.870 -0.011 0.000 1.033 47 L CA -0.176 54.663 54.840 -0.002 0.000 0.814 47 L CB 0.913 42.969 42.059 -0.006 0.000 1.203 47 L HN 0.584 nan 8.230 nan 0.000 0.423 48 I N 6.824 127.383 120.570 -0.017 0.000 2.330 48 I HA 0.332 4.502 4.170 0.000 0.000 0.286 48 I C -0.268 175.834 176.117 -0.026 0.000 1.025 48 I CA -0.387 60.902 61.300 -0.018 0.000 1.197 48 I CB 0.907 38.898 38.000 -0.015 0.000 1.358 48 I HN 0.487 nan 8.210 nan 0.000 0.467 49 I N 5.677 126.229 120.570 -0.029 0.000 2.395 49 I HA 0.502 4.672 4.170 0.000 0.000 0.289 49 I C 0.511 176.612 176.117 -0.026 0.000 1.023 49 I CA -0.072 61.209 61.300 -0.032 0.000 1.350 49 I CB 1.296 39.272 38.000 -0.040 0.000 1.409 49 I HN 0.614 nan 8.210 nan 0.000 0.507 50 A N 4.795 127.598 122.820 -0.028 0.000 2.380 50 A HA 0.820 5.140 4.320 0.000 0.000 0.315 50 A C -0.652 176.915 177.584 -0.028 0.000 1.101 50 A CA -0.510 51.510 52.037 -0.028 0.000 0.771 50 A CB 2.007 20.991 19.000 -0.027 0.000 1.287 50 A HN 0.573 nan 8.150 nan 0.000 0.436 51 S N -0.229 115.452 115.700 -0.031 0.000 2.543 51 S HA 0.623 5.093 4.470 0.000 0.000 0.271 51 S C -0.428 174.166 174.600 -0.010 0.000 1.148 51 S CA 0.115 58.301 58.200 -0.023 0.000 0.914 51 S CB 1.248 64.431 63.200 -0.028 0.000 1.096 51 S HN 2.039 nan 8.310 nan 0.000 0.471 52 A N 3.494 126.314 122.820 0.001 0.000 2.488 52 A HA 0.448 4.768 4.320 0.000 0.000 0.249 52 A C -0.799 176.818 177.584 0.055 0.000 1.083 52 A CA 0.101 52.149 52.037 0.018 0.000 0.768 52 A CB -0.177 18.821 19.000 -0.003 0.000 1.017 52 A HN 0.907 nan 8.150 nan 0.000 0.496 53 Y N 2.951 123.208 120.300 -0.072 0.000 2.341 53 Y HA 0.447 4.997 4.550 0.000 0.000 0.340 53 Y C 0.327 176.196 175.900 -0.051 0.000 0.997 53 Y CA -0.870 57.183 58.100 -0.078 0.000 1.149 53 Y CB 0.482 38.886 38.460 -0.095 0.000 1.171 53 Y HN 0.677 nan 8.280 nan 0.000 0.494 54 L N 6.870 127.768 121.223 -0.542 0.000 3.671 54 L HA -0.235 4.105 4.340 0.000 0.000 0.609 54 L C -1.985 174.758 176.870 -0.212 0.000 1.251 54 L CA -0.572 53.993 54.840 -0.459 0.000 0.934 54 L CB -1.255 40.440 42.059 -0.607 0.000 1.496 54 L HN 0.628 nan 8.230 nan 0.000 0.854 77 A N 2.575 125.509 122.820 0.191 0.000 2.440 77 A HA 0.667 4.987 4.320 0.000 0.000 0.251 77 A C -0.973 176.718 177.584 0.179 0.000 1.089 77 A CA -1.187 50.985 52.037 0.224 0.000 0.779 77 A CB 0.290 19.492 19.000 0.336 0.000 1.022 77 A HN 0.159 nan 8.150 nan 0.000 0.492 78 P HA -0.202 nan 4.420 nan 0.000 0.216 78 P C 1.433 178.780 177.300 0.079 0.000 1.150 78 P CA 1.088 64.241 63.100 0.088 0.000 0.843 78 P CB 0.091 31.829 31.700 0.063 0.000 0.787 79 I N -2.412 118.197 120.570 0.066 0.000 2.315 79 I HA -0.261 3.909 4.170 0.000 0.000 0.248 79 I C 1.907 177.997 176.117 -0.044 0.000 1.117 79 I CA 1.416 62.712 61.300 -0.008 0.000 1.404 79 I CB -0.159 37.822 38.000 -0.031 0.000 1.071 79 I HN -0.074 nan 8.210 nan 0.000 0.419 80 Y N 0.919 121.245 120.300 0.044 0.000 2.293 80 Y HA -0.256 4.294 4.550 0.000 0.000 0.291 80 Y C 2.605 178.537 175.900 0.053 0.000 1.137 80 Y CA 1.666 59.782 58.100 0.026 0.000 1.202 80 Y CB -0.105 38.354 38.460 -0.002 0.000 0.990 80 Y HN 0.286 nan 8.280 nan 0.000 0.537 81 E N 0.685 121.007 120.200 0.203 0.000 2.072 81 E HA -0.205 4.145 4.350 0.000 0.000 0.191 81 E C 2.027 178.722 176.600 0.159 0.000 0.985 81 E CA 1.301 57.801 56.400 0.167 0.000 0.801 81 E CB -0.221 29.547 29.700 0.113 0.000 0.750 81 E HN 0.483 nan 8.360 nan 0.000 0.452 82 I N 0.926 121.557 120.570 0.101 0.000 2.127 82 I HA -0.315 3.855 4.170 0.000 0.000 0.241 82 I C 2.467 178.620 176.117 0.060 0.000 1.075 82 I CA 1.005 62.342 61.300 0.061 0.000 1.334 82 I CB -0.230 37.788 38.000 0.031 0.000 1.040 82 I HN 0.223 nan 8.210 nan 0.000 0.405 83 L N -0.169 121.097 121.223 0.072 0.000 2.127 83 L HA -0.282 4.058 4.340 0.000 0.000 0.211 83 L C 2.666 179.592 176.870 0.093 0.000 1.089 83 L CA 1.380 56.259 54.840 0.066 0.000 0.757 83 L CB -0.800 41.309 42.059 0.085 0.000 0.899 83 L HN 0.367 nan 8.230 nan 0.000 0.434 84 H N 0.233 119.332 119.070 0.047 0.000 2.326 84 H HA -0.155 4.401 4.556 0.000 0.000 0.301 84 H C 1.756 177.090 175.328 0.011 0.000 1.081 84 H CA 1.922 57.990 56.048 0.033 0.000 1.334 84 H CB -0.005 29.785 29.762 0.047 0.000 1.385 84 H HN 0.214 nan 8.280 nan 0.000 0.504 85 D N -0.070 120.300 120.400 -0.050 0.000 2.218 85 D HA -0.082 4.558 4.640 0.000 0.000 0.204 85 D C 2.067 178.299 176.300 -0.113 0.000 0.976 85 D CA 1.265 55.201 54.000 -0.107 0.000 0.853 85 D CB -0.353 40.443 40.800 -0.008 0.000 0.939 85 D HN 0.555 nan 8.370 nan 0.000 0.481 86 A N 0.547 123.319 122.820 -0.081 0.000 1.898 86 A HA -0.133 4.187 4.320 0.000 0.000 0.214 86 A C 2.013 179.515 177.584 -0.137 0.000 1.183 86 A CA 1.285 53.273 52.037 -0.082 0.000 0.622 86 A CB -0.409 18.560 19.000 -0.052 0.000 0.824 86 A HN 0.137 nan 8.150 nan 0.000 0.444 87 K N -0.039 120.256 120.400 -0.175 0.000 2.097 87 K HA -0.217 4.103 4.320 0.000 0.000 0.206 87 K C 1.972 178.341 176.600 -0.386 0.000 1.049 87 K CA 1.796 57.903 56.287 -0.300 0.000 0.933 87 K CB -0.148 32.211 32.500 -0.234 0.000 0.717 87 K HN 0.614 nan 8.250 nan 0.000 0.442 88 E N 0.366 120.409 120.200 -0.262 0.000 2.046 88 E HA -0.171 4.179 4.350 0.000 0.000 0.190 88 E C 2.224 178.782 176.600 -0.070 0.000 0.982 88 E CA 0.785 57.100 56.400 -0.141 0.000 0.800 88 E CB 0.060 29.641 29.700 -0.199 0.000 0.756 88 E HN 0.212 nan 8.360 nan 0.000 0.449 89 R N -0.087 120.361 120.500 -0.087 0.000 2.081 89 R HA -0.151 4.189 4.340 0.000 0.000 0.235 89 R C 2.280 178.559 176.300 -0.035 0.000 1.131 89 R CA 1.181 57.253 56.100 -0.046 0.000 0.960 89 R CB -0.263 30.010 30.300 -0.046 0.000 0.856 89 R HN 0.208 nan 8.270 nan 0.000 0.436 90 A N 0.064 122.838 122.820 -0.077 0.000 1.865 90 A HA -0.227 4.093 4.320 0.000 0.000 0.217 90 A C 1.789 179.378 177.584 0.008 0.000 1.191 90 A CA 1.727 53.725 52.037 -0.065 0.000 0.623 90 A CB -0.996 17.923 19.000 -0.134 0.000 0.826 90 A HN 0.516 nan 8.150 nan 0.000 0.444 91 H N -0.316 118.742 119.070 -0.020 0.000 2.289 91 H HA -0.143 4.414 4.556 0.000 0.000 0.296 91 H C 2.017 177.338 175.328 -0.012 0.000 1.091 91 H CA 1.247 57.286 56.048 -0.015 0.000 1.274 91 H CB 0.005 29.756 29.762 -0.020 0.000 1.364 91 H HN 0.458 nan 8.280 nan 0.000 0.490 92 N N 0.482 119.253 118.700 0.118 0.000 2.223 92 N HA -0.100 4.640 4.740 0.000 0.000 0.185 92 N C 1.872 177.406 175.510 0.040 0.000 1.016 92 N CA 0.952 54.036 53.050 0.057 0.000 0.863 92 N CB -0.187 38.320 38.487 0.033 0.000 0.983 92 N HN 0.351 nan 8.380 nan 0.000 0.429 93 A N 0.058 122.900 122.820 0.037 0.000 2.119 93 A HA 0.263 4.583 4.320 0.000 0.000 0.217 93 A C 1.553 179.156 177.584 0.032 0.000 1.153 93 A CA 1.334 53.386 52.037 0.025 0.000 0.692 93 A CB -0.209 18.800 19.000 0.015 0.000 0.799 93 A HN 0.368 nan 8.150 nan 0.000 0.458 94 G N -2.794 106.034 108.800 0.048 0.000 2.159 94 G HA2 0.219 4.179 3.960 0.000 0.000 0.170 94 G HA3 0.219 4.179 3.960 0.000 0.000 0.170 94 G C 0.211 175.147 174.900 0.059 0.000 1.007 94 G CA 0.016 45.144 45.100 0.045 0.000 0.672 94 G HN 1.438 nan 8.290 nan 0.000 0.507 95 A N 0.383 123.253 122.820 0.083 0.000 2.362 95 A HA 0.726 5.046 4.320 0.000 0.000 0.276 95 A C 1.290 178.972 177.584 0.163 0.000 1.153 95 A CA 0.319 52.412 52.037 0.092 0.000 0.813 95 A CB 0.650 19.684 19.000 0.057 0.000 1.081 95 A HN 0.107 nan 8.150 nan 0.000 0.507 96 K N 1.863 122.329 120.400 0.109 0.000 2.102 96 K HA 0.020 4.340 4.320 0.000 0.000 0.206 96 K C -0.154 176.522 176.600 0.127 0.000 1.031 96 K CA 0.988 57.334 56.287 0.099 0.000 0.962 96 K CB -0.439 32.089 32.500 0.047 0.000 0.811 96 K HN 0.739 nan 8.250 nan 0.000 0.453 97 N N 1.668 120.420 118.700 0.087 0.000 2.663 97 N HA 0.139 4.879 4.740 0.000 0.000 0.250 97 N C -0.760 174.788 175.510 0.064 0.000 1.129 97 N CA -0.049 53.046 53.050 0.075 0.000 0.995 97 N CB 0.689 39.205 38.487 0.049 0.000 1.324 97 N HN -0.161 nan 8.380 nan 0.000 0.512 98 V N 0.832 120.793 119.914 0.079 0.000 2.994 98 V HA 0.649 4.769 4.120 0.000 0.000 0.318 98 V C -0.034 176.065 176.094 0.009 0.000 1.085 98 V CA -0.910 61.393 62.300 0.004 0.000 0.998 98 V CB 2.028 33.776 31.823 -0.125 0.000 1.063 98 V HN 0.683 nan 8.190 nan 0.000 0.447 99 E N 0.240 120.432 120.200 -0.013 0.000 2.597 99 E HA 0.366 4.716 4.350 0.000 0.000 0.310 99 E C -1.429 175.173 176.600 0.005 0.000 0.970 99 E CA -0.796 55.609 56.400 0.008 0.000 0.819 99 E CB 1.196 30.908 29.700 0.020 0.000 1.267 99 E HN 0.670 nan 8.360 nan 0.000 0.411 100 E N 2.180 122.395 120.200 0.025 0.000 2.392 100 E HA 0.394 4.744 4.350 0.000 0.000 0.259 100 E C -0.265 176.356 176.600 0.036 0.000 1.108 100 E CA -0.533 55.889 56.400 0.037 0.000 0.916 100 E CB 1.002 30.759 29.700 0.094 0.000 0.989 100 E HN 0.457 nan 8.360 nan 0.000 0.432 101 R N 1.993 122.498 120.500 0.009 0.000 2.983 101 R HA 0.186 4.526 4.340 0.000 0.000 0.290 101 R C -2.963 173.305 176.300 -0.053 0.000 1.327 101 R CA -1.380 54.715 56.100 -0.009 0.000 1.062 101 R CB 0.936 31.232 30.300 -0.006 0.000 1.307 101 R HN 0.291 nan 8.270 nan 0.000 0.389 102 P HA 0.135 nan 4.420 nan 0.000 0.271 102 P C -0.531 176.723 177.300 -0.077 0.000 1.216 102 P CA -0.334 62.672 63.100 -0.156 0.000 0.776 102 P CB 0.570 32.060 31.700 -0.349 0.000 0.881 103 I N 3.341 123.894 120.570 -0.029 0.000 2.392 103 I HA 0.280 4.450 4.170 0.000 0.000 0.295 103 I C 0.004 176.150 176.117 0.047 0.000 0.985 103 I CA -0.568 60.732 61.300 0.001 0.000 1.221 103 I CB 1.472 39.472 38.000 0.001 0.000 1.366 103 I HN 0.049 nan 8.210 nan 0.000 0.467 104 V N 4.871 124.810 119.914 0.042 0.000 2.604 104 V HA 0.885 5.005 4.120 0.000 0.000 0.305 104 V C 0.473 176.594 176.094 0.045 0.000 1.043 104 V CA 0.018 62.364 62.300 0.077 0.000 0.888 104 V CB 1.209 33.075 31.823 0.072 0.000 0.995 104 V HN 1.107 nan 8.190 nan 0.000 0.429 105 G N 3.730 112.555 108.800 0.043 0.000 2.545 105 G HA2 0.222 4.182 3.960 0.000 0.000 0.216 105 G HA3 0.222 4.182 3.960 0.000 0.000 0.216 105 G C 0.123 175.027 174.900 0.006 0.000 1.314 105 G CA -0.126 44.985 45.100 0.018 0.000 0.906 105 G HN 1.799 nan 8.290 nan 0.000 0.563 106 A N 1.792 124.612 122.820 0.000 0.000 2.515 106 A HA 0.567 4.887 4.320 0.000 0.000 0.263 106 A C 0.198 177.780 177.584 -0.004 0.000 1.096 106 A CA 0.483 52.517 52.037 -0.005 0.000 0.769 106 A CB -0.037 18.960 19.000 -0.006 0.000 1.040 106 A HN 0.716 nan 8.150 nan 0.000 0.505 107 P HA -0.217 nan 4.420 nan 0.000 0.216 107 P C 1.582 178.876 177.300 -0.010 0.000 1.157 107 P CA 1.765 64.860 63.100 -0.007 0.000 0.880 107 P CB -0.062 31.632 31.700 -0.010 0.000 0.791 108 V N 1.347 121.255 119.914 -0.011 0.000 2.261 108 V HA -0.224 3.896 4.120 0.000 0.000 0.246 108 V C 2.480 178.567 176.094 -0.012 0.000 1.047 108 V CA 2.348 64.641 62.300 -0.012 0.000 1.015 108 V CB -1.353 30.463 31.823 -0.011 0.000 0.642 108 V HN 0.082 nan 8.190 nan 0.000 0.446 109 D N 0.181 120.576 120.400 -0.009 0.000 2.123 109 D HA -0.155 4.485 4.640 0.000 0.000 0.196 109 D C 2.235 178.529 176.300 -0.009 0.000 0.992 109 D CA 1.742 55.737 54.000 -0.009 0.000 0.833 109 D CB -0.162 40.635 40.800 -0.006 0.000 0.954 109 D HN 0.445 nan 8.370 nan 0.000 0.455 110 A N 0.871 123.686 122.820 -0.007 0.000 1.902 110 A HA -0.162 4.158 4.320 0.000 0.000 0.217 110 A C 2.200 179.777 177.584 -0.012 0.000 1.181 110 A CA 0.947 52.980 52.037 -0.007 0.000 0.623 110 A CB -0.724 18.275 19.000 -0.002 0.000 0.818 110 A HN 0.207 nan 8.150 nan 0.000 0.443 111 L N -0.138 121.076 121.223 -0.015 0.000 2.046 111 L HA -0.118 4.222 4.340 0.000 0.000 0.208 111 L C 2.454 179.309 176.870 -0.024 0.000 1.077 111 L CA 1.729 56.556 54.840 -0.021 0.000 0.747 111 L CB -0.413 41.633 42.059 -0.022 0.000 0.896 111 L HN 0.183 nan 8.230 nan 0.000 0.432 112 V N -0.249 119.652 119.914 -0.022 0.000 2.358 112 V HA -0.278 3.842 4.120 0.000 0.000 0.246 112 V C 2.329 178.408 176.094 -0.024 0.000 1.047 112 V CA 1.830 64.115 62.300 -0.025 0.000 1.035 112 V CB -0.907 30.903 31.823 -0.021 0.000 0.658 112 V HN 0.593 nan 8.190 nan 0.000 0.452 113 N N 0.439 119.128 118.700 -0.018 0.000 2.080 113 N HA -0.171 4.569 4.740 0.000 0.000 0.189 113 N C 1.739 177.239 175.510 -0.017 0.000 1.036 113 N CA 1.586 54.627 53.050 -0.015 0.000 0.846 113 N CB -0.349 38.132 38.487 -0.010 0.000 1.015 113 N HN 0.314 nan 8.380 nan 0.000 0.423 114 L N 0.663 121.876 121.223 -0.017 0.000 2.043 114 L HA -0.074 4.266 4.340 0.000 0.000 0.212 114 L C 2.100 178.956 176.870 -0.022 0.000 1.075 114 L CA 2.203 57.032 54.840 -0.018 0.000 0.752 114 L CB -1.285 40.763 42.059 -0.019 0.000 0.891 114 L HN 0.273 nan 8.230 nan 0.000 0.432 115 A N -0.778 122.024 122.820 -0.029 0.000 1.908 115 A HA -0.224 4.096 4.320 0.000 0.000 0.218 115 A C 1.993 179.556 177.584 -0.035 0.000 1.181 115 A CA 1.994 54.008 52.037 -0.038 0.000 0.627 115 A CB -0.874 18.096 19.000 -0.050 0.000 0.818 115 A HN 0.568 nan 8.150 nan 0.000 0.445 116 D N -0.484 119.897 120.400 -0.031 0.000 2.149 116 D HA -0.071 4.569 4.640 0.000 0.000 0.201 116 D C 1.944 178.234 176.300 -0.017 0.000 0.972 116 D CA 0.941 54.925 54.000 -0.027 0.000 0.835 116 D CB -0.270 40.515 40.800 -0.024 0.000 0.966 116 D HN 0.395 nan 8.370 nan 0.000 0.476 117 E N 0.770 120.962 120.200 -0.014 0.000 2.106 117 E HA -0.108 4.242 4.350 0.000 0.000 0.192 117 E C 1.508 178.104 176.600 -0.007 0.000 0.984 117 E CA 0.739 57.134 56.400 -0.009 0.000 0.806 117 E CB 0.020 29.715 29.700 -0.008 0.000 0.750 117 E HN 0.401 nan 8.360 nan 0.000 0.458 118 E N 0.444 120.638 120.200 -0.010 0.000 2.479 118 E HA 0.021 4.371 4.350 0.000 0.000 0.193 118 E C -0.135 176.461 176.600 -0.006 0.000 1.049 118 E CA -0.123 56.273 56.400 -0.006 0.000 0.870 118 E CB 0.232 29.927 29.700 -0.008 0.000 0.944 118 E HN 0.172 nan 8.360 nan 0.000 0.492 119 K N 0.392 120.786 120.400 -0.010 0.000 3.071 119 K HA -0.201 4.119 4.320 0.000 0.000 0.262 119 K C 0.086 176.681 176.600 -0.009 0.000 0.977 119 K CA 0.402 56.683 56.287 -0.010 0.000 0.721 119 K CB -1.678 30.822 32.500 0.000 0.000 1.293 119 K HN 0.160 nan 8.250 nan 0.000 0.475 120 A N 1.500 124.308 122.820 -0.021 0.000 2.466 120 A HA 0.102 4.422 4.320 0.000 0.000 0.238 120 A C 0.974 178.541 177.584 -0.028 0.000 1.074 120 A CA 0.566 52.588 52.037 -0.024 0.000 0.774 120 A CB 0.190 19.163 19.000 -0.044 0.000 1.015 120 A HN 0.432 nan 8.150 nan 0.000 0.498 121 D N -0.846 119.550 120.400 -0.007 0.000 2.469 121 D HA 0.372 5.012 4.640 0.000 0.000 0.215 121 D C -0.386 175.848 176.300 -0.111 0.000 1.154 121 D CA -0.066 53.957 54.000 0.039 0.000 0.832 121 D CB 0.235 41.167 40.800 0.221 0.000 1.008 121 D HN 0.287 nan 8.370 nan 0.000 0.506 122 L N 0.351 121.437 121.223 -0.228 0.000 2.611 122 L HA 0.434 4.774 4.340 0.000 0.000 0.260 122 L C -2.211 174.526 176.870 -0.222 0.000 0.924 122 L CA -0.645 53.962 54.840 -0.388 0.000 0.901 122 L CB 1.795 43.345 42.059 -0.848 0.000 1.369 122 L HN -0.030 nan 8.230 nan 0.000 0.415 123 L N 5.236 126.358 121.223 -0.168 0.000 2.334 123 L HA 0.858 5.198 4.340 0.000 0.000 0.276 123 L C -0.932 175.878 176.870 -0.100 0.000 1.014 123 L CA -1.114 53.661 54.840 -0.109 0.000 0.815 123 L CB 2.051 44.064 42.059 -0.077 0.000 1.268 123 L HN 0.360 nan 8.230 nan 0.000 0.428 124 V N 3.035 122.902 119.914 -0.077 0.000 2.638 124 V HA 0.634 4.754 4.120 0.000 0.000 0.306 124 V C -0.311 175.758 176.094 -0.042 0.000 1.052 124 V CA -0.675 61.589 62.300 -0.060 0.000 0.885 124 V CB 2.322 34.109 31.823 -0.060 0.000 0.999 124 V HN 0.565 nan 8.190 nan 0.000 0.424 125 V N 1.176 121.070 119.914 -0.033 0.000 3.078 125 V HA 1.027 5.147 4.120 0.000 0.000 0.311 125 V C 0.199 176.281 176.094 -0.019 0.000 1.138 125 V CA -0.541 61.744 62.300 -0.025 0.000 1.007 125 V CB 1.936 33.745 31.823 -0.023 0.000 1.045 125 V HN 0.976 nan 8.190 nan 0.000 0.432 126 G N 1.008 109.798 108.800 -0.016 0.000 2.372 126 G HA2 0.391 4.351 3.960 0.000 0.000 0.283 126 G HA3 0.391 4.351 3.960 0.000 0.000 0.283 126 G C -0.329 174.565 174.900 -0.011 0.000 1.177 126 G CA -0.492 44.600 45.100 -0.013 0.000 0.842 126 G HN 0.917 nan 8.290 nan 0.000 0.503 127 N N 0.185 118.880 118.700 -0.008 0.000 2.492 127 N HA 0.285 5.025 4.740 0.000 0.000 0.262 127 N C -0.512 174.994 175.510 -0.007 0.000 1.202 127 N CA 0.107 53.153 53.050 -0.007 0.000 0.926 127 N CB 1.362 39.846 38.487 -0.005 0.000 1.078 127 N HN 0.344 nan 8.380 nan 0.000 0.454 128 V N 1.339 121.249 119.914 -0.007 0.000 3.120 128 V HA 0.934 5.054 4.120 0.000 0.000 0.303 128 V C -0.387 175.703 176.094 -0.006 0.000 1.238 128 V CA 0.142 62.438 62.300 -0.007 0.000 1.008 128 V CB 1.610 33.428 31.823 -0.008 0.000 1.064 128 V HN 0.850 nan 8.190 nan 0.000 0.434 129 G N 3.492 112.289 108.800 -0.006 0.000 2.466 129 G HA2 0.510 4.470 3.960 0.000 0.000 0.291 129 G HA3 0.510 4.470 3.960 0.000 0.000 0.291 129 G C -2.088 172.809 174.900 -0.005 0.000 1.460 129 G CA -0.797 44.300 45.100 -0.006 0.000 0.791 129 G HN 0.884 nan 8.290 nan 0.000 0.505 130 L N 0.266 121.486 121.223 -0.005 0.000 2.379 130 L HA 0.482 4.822 4.340 0.000 0.000 0.269 130 L C 1.129 177.997 176.870 -0.004 0.000 1.084 130 L CA -0.750 54.087 54.840 -0.005 0.000 0.802 130 L CB 1.911 43.967 42.059 -0.005 0.000 1.175 130 L HN 0.503 nan 8.230 nan 0.000 0.448 131 S N -0.850 114.848 115.700 -0.004 0.000 2.577 131 S HA 0.027 4.497 4.470 0.000 0.000 0.219 131 S C 0.635 175.233 174.600 -0.003 0.000 0.962 131 S CA -0.200 57.999 58.200 -0.003 0.000 0.921 131 S CB -0.108 63.091 63.200 -0.003 0.000 0.789 131 S HN 0.869 nan 8.310 nan 0.000 0.497 132 T N -0.480 114.072 114.554 -0.003 0.000 2.816 132 T HA 0.433 4.783 4.350 0.000 0.000 0.282 132 T C 1.493 176.191 174.700 -0.003 0.000 0.993 132 T CA -0.640 61.458 62.100 -0.003 0.000 0.994 132 T CB 0.334 69.200 68.868 -0.004 0.000 1.025 132 T HN 0.036 nan 8.240 nan 0.000 0.529 133 I N 1.033 121.601 120.570 -0.003 0.000 2.127 133 I HA -0.188 3.982 4.170 0.000 0.000 0.241 133 I C 3.057 179.172 176.117 -0.003 0.000 1.075 133 I CA 1.888 63.187 61.300 -0.002 0.000 1.334 133 I CB -0.953 37.046 38.000 -0.002 0.000 1.040 133 I HN 0.872 nan 8.210 nan 0.000 0.405 134 A N 0.985 123.803 122.820 -0.003 0.000 1.877 134 A HA -0.137 4.183 4.320 0.000 0.000 0.216 134 A C 2.462 180.044 177.584 -0.004 0.000 1.186 134 A CA 1.938 53.974 52.037 -0.003 0.000 0.620 134 A CB -1.531 17.466 19.000 -0.004 0.000 0.822 134 A HN 0.480 nan 8.150 nan 0.000 0.443 135 G N -0.623 108.174 108.800 -0.004 0.000 2.476 135 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 135 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 135 G C 1.719 176.617 174.900 -0.004 0.000 1.164 135 G CA 1.004 46.102 45.100 -0.004 0.000 0.768 135 G HN 0.418 nan 8.290 nan 0.000 0.560 136 R N -0.329 120.169 120.500 -0.003 0.000 2.100 136 R HA 0.206 4.546 4.340 0.000 0.000 0.220 136 R C 2.372 178.670 176.300 -0.002 0.000 1.091 136 R CA 0.065 56.164 56.100 -0.003 0.000 0.986 136 R CB -1.131 29.168 30.300 -0.002 0.000 0.888 136 R HN 0.342 nan 8.270 nan 0.000 0.444 137 L N 1.078 122.299 121.223 -0.002 0.000 2.141 137 L HA -0.034 4.306 4.340 0.000 0.000 0.209 137 L C 1.551 178.419 176.870 -0.002 0.000 1.094 137 L CA 1.513 56.352 54.840 -0.002 0.000 0.763 137 L CB -0.341 41.717 42.059 -0.002 0.000 0.908 137 L HN 0.150 nan 8.230 nan 0.000 0.437 138 L N -0.754 120.468 121.223 -0.003 0.000 2.592 138 L HA 0.163 4.503 4.340 0.000 0.000 0.227 138 L C 1.374 178.242 176.870 -0.003 0.000 1.127 138 L CA -0.086 54.752 54.840 -0.003 0.000 0.884 138 L CB -0.271 41.786 42.059 -0.004 0.000 1.065 138 L HN 0.205 nan 8.230 nan 0.000 0.457 139 G N -0.151 108.647 108.800 -0.003 0.000 2.563 139 G HA2 0.313 4.273 3.960 0.000 0.000 0.283 139 G HA3 0.313 4.273 3.960 0.000 0.000 0.283 139 G C -0.087 174.811 174.900 -0.002 0.000 1.309 139 G CA -0.128 44.970 45.100 -0.003 0.000 1.022 139 G HN 0.208 nan 8.290 nan 0.000 0.501 140 S N -1.702 113.996 115.700 -0.002 0.000 2.651 140 S HA 0.360 4.830 4.470 0.000 0.000 0.291 140 S C 1.097 175.697 174.600 -0.000 0.000 1.141 140 S CA -0.521 57.679 58.200 -0.001 0.000 1.027 140 S CB 1.777 64.976 63.200 -0.001 0.000 1.043 140 S HN 0.343 nan 8.310 nan 0.000 0.530 141 V N 1.983 121.898 119.914 0.001 0.000 2.427 141 V HA -0.021 4.099 4.120 0.000 0.000 0.248 141 V C -0.625 175.470 176.094 0.002 0.000 1.051 141 V CA 1.375 63.676 62.300 0.001 0.000 1.048 141 V CB -1.741 30.083 31.823 0.002 0.000 0.666 141 V HN 0.766 nan 8.190 nan 0.000 0.456 142 P HA -0.144 nan 4.420 nan 0.000 0.217 142 P C 1.661 178.962 177.300 0.001 0.000 1.150 142 P CA 2.133 65.235 63.100 0.003 0.000 0.832 142 P CB -0.039 31.663 31.700 0.003 0.000 0.787 143 A N -0.082 122.738 122.820 -0.000 0.000 1.930 143 A HA -0.213 4.107 4.320 0.000 0.000 0.217 143 A C 2.323 179.906 177.584 -0.001 0.000 1.175 143 A CA 2.064 54.100 52.037 -0.002 0.000 0.627 143 A CB -1.720 17.279 19.000 -0.003 0.000 0.815 143 A HN 0.176 nan 8.150 nan 0.000 0.443 144 N N -0.095 118.604 118.700 -0.001 0.000 2.106 144 N HA -0.120 4.620 4.740 0.000 0.000 0.188 144 N C 1.463 176.973 175.510 0.000 0.000 1.029 144 N CA 1.722 54.772 53.050 -0.000 0.000 0.848 144 N CB -0.287 38.200 38.487 -0.000 0.000 1.007 144 N HN 0.129 nan 8.380 nan 0.000 0.423 145 V N -0.132 119.783 119.914 0.001 0.000 2.407 145 V HA -0.189 3.931 4.120 0.000 0.000 0.248 145 V C 2.426 178.521 176.094 0.002 0.000 1.055 145 V CA 1.892 64.193 62.300 0.002 0.000 1.049 145 V CB -0.881 30.944 31.823 0.003 0.000 0.662 145 V HN 0.466 nan 8.190 nan 0.000 0.455 146 S N -0.389 115.312 115.700 0.002 0.000 2.383 146 S HA -0.267 4.203 4.470 0.000 0.000 0.229 146 S C 2.222 176.823 174.600 0.001 0.000 1.030 146 S CA 1.955 60.156 58.200 0.002 0.000 1.002 146 S CB -0.285 62.915 63.200 0.001 0.000 0.829 146 S HN 0.568 nan 8.310 nan 0.000 0.467 147 R N 0.149 120.649 120.500 0.000 0.000 2.075 147 R HA 0.123 4.463 4.340 0.000 0.000 0.226 147 R C 2.710 179.010 176.300 0.000 0.000 1.114 147 R CA 0.742 56.842 56.100 -0.000 0.000 0.972 147 R CB -0.189 30.111 30.300 -0.001 0.000 0.869 147 R HN 0.364 nan 8.270 nan 0.000 0.437 148 R N -0.264 120.236 120.500 0.001 0.000 2.083 148 R HA -0.095 4.245 4.340 0.000 0.000 0.237 148 R C 1.883 178.184 176.300 0.001 0.000 1.137 148 R CA 1.652 57.752 56.100 0.001 0.000 0.951 148 R CB -0.177 30.123 30.300 0.001 0.000 0.851 148 R HN 0.202 nan 8.270 nan 0.000 0.434 149 A N 0.504 123.325 122.820 0.002 0.000 2.275 149 A HA 0.073 4.393 4.320 0.000 0.000 0.212 149 A C 0.099 177.684 177.584 0.002 0.000 1.201 149 A CA -0.132 51.906 52.037 0.002 0.000 0.843 149 A CB 0.134 19.136 19.000 0.003 0.000 0.873 149 A HN 0.237 nan 8.150 nan 0.000 0.492 150 K N -0.857 119.544 120.400 0.002 0.000 3.451 150 K HA -0.136 4.184 4.320 0.000 0.000 0.273 150 K C -0.560 176.042 176.600 0.003 0.000 0.944 150 K CA 0.788 57.077 56.287 0.002 0.000 0.734 150 K CB -1.860 30.641 32.500 0.002 0.000 1.437 150 K HN 0.428 nan 8.250 nan 0.000 0.454 151 V N 0.155 120.071 119.914 0.003 0.000 3.130 151 V HA 0.380 4.500 4.120 0.000 0.000 0.310 151 V C -1.071 175.026 176.094 0.005 0.000 1.158 151 V CA -0.974 61.329 62.300 0.005 0.000 1.029 151 V CB 2.252 34.079 31.823 0.006 0.000 1.057 151 V HN 0.257 nan 8.190 nan 0.000 0.436 152 D N 2.111 122.515 120.400 0.007 0.000 2.264 152 D HA 0.534 5.174 4.640 0.000 0.000 0.249 152 D C -0.648 175.658 176.300 0.010 0.000 1.070 152 D CA 0.150 54.155 54.000 0.008 0.000 0.912 152 D CB 1.903 42.709 40.800 0.010 0.000 1.193 152 D HN 0.326 nan 8.370 nan 0.000 0.427 153 V N 2.380 122.299 119.914 0.008 0.000 2.487 153 V HA 0.336 4.457 4.120 0.000 0.000 0.298 153 V C -0.581 175.521 176.094 0.014 0.000 1.028 153 V CA -0.871 61.435 62.300 0.011 0.000 0.860 153 V CB 1.800 33.628 31.823 0.008 0.000 0.991 153 V HN 0.300 nan 8.190 nan 0.000 0.427 154 L N 6.782 128.018 121.223 0.023 0.000 2.333 154 L HA 0.666 5.006 4.340 0.000 0.000 0.280 154 L C -0.673 176.219 176.870 0.036 0.000 1.004 154 L CA 0.069 54.929 54.840 0.032 0.000 0.820 154 L CB 1.350 43.441 42.059 0.054 0.000 1.247 154 L HN 0.555 nan 8.230 nan 0.000 0.416 155 I N 6.106 126.697 120.570 0.036 0.000 2.328 155 I HA 0.336 4.506 4.170 0.000 0.000 0.287 155 I C -0.608 175.550 176.117 0.068 0.000 1.012 155 I CA -0.853 60.472 61.300 0.041 0.000 1.195 155 I CB 1.634 39.653 38.000 0.032 0.000 1.350 155 I HN 0.251 nan 8.210 nan 0.000 0.464 156 V N 6.308 126.260 119.914 0.065 0.000 2.406 156 V HA 0.140 4.260 4.120 0.000 0.000 0.272 156 V C 0.514 176.642 176.094 0.057 0.000 1.043 156 V CA -0.666 61.678 62.300 0.073 0.000 0.915 156 V CB 0.654 32.491 31.823 0.023 0.000 0.988 156 V HN 0.670 nan 8.190 nan 0.000 0.466 157 H N 2.961 122.055 119.070 0.040 0.000 2.745 157 H HA 0.353 4.909 4.556 0.000 0.000 0.373 157 H C 0.149 175.494 175.328 0.027 0.000 1.226 157 H CA 0.037 56.102 56.048 0.028 0.000 1.435 157 H CB 1.046 30.824 29.762 0.026 0.000 1.461 157 H HN 0.646 nan 8.280 nan 0.000 0.616 158 T N -0.793 113.775 114.554 0.024 0.000 2.889 158 T HA 0.562 4.912 4.350 0.000 0.000 0.278 158 T C 0.287 175.012 174.700 0.041 0.000 0.995 158 T CA -0.182 61.894 62.100 -0.041 0.000 0.966 158 T CB 1.440 70.313 68.868 0.008 0.000 1.237 158 T HN 0.965 nan 8.240 nan 0.000 0.591 159 T N 0.000 114.564 114.554 0.017 0.000 3.816 159 T HA 0.000 4.350 4.350 0.000 0.000 0.228 159 T CA 0.000 62.132 62.100 0.053 0.000 1.349 159 T CB 0.000 68.888 68.868 0.033 0.000 0.612 159 T HN 0.000 nan 8.240 nan 0.000 0.658