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 3e6q_1_B DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXPHLV IEATANLRLE TSPGELLEQA NAALFASGQF GEADIKSRFV DATA SEQUENCE TLEAYRQGTA AVERAYLHAC LSILDGRDAA TRQALGESLC EVLAGAVAGG DATA SEQUENCE GEEGVQVSVE VREXERASYA KRVVAR 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.822 176.870 -0.081 0.000 1.165 -4 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 -4 L CB 0.000 42.045 42.059 -0.022 0.000 0.961 -3 Y N 5.526 125.949 120.300 0.205 0.000 2.335 -3 Y HA 0.746 5.296 4.550 0.000 0.000 0.338 -3 Y C -0.318 175.763 175.900 0.300 0.000 0.977 -3 Y CA -0.389 57.834 58.100 0.204 0.000 1.114 -3 Y CB 1.588 40.109 38.460 0.102 0.000 1.182 -3 Y HN 0.463 nan 8.280 nan 0.000 0.463 -2 F N -0.573 119.489 119.950 0.187 0.000 2.641 -2 F HA 0.472 4.999 4.527 0.000 0.000 0.308 -2 F C 0.254 176.146 175.800 0.154 0.000 1.105 -2 F CA -1.094 56.989 58.000 0.140 0.000 0.964 -2 F CB 1.506 40.559 39.000 0.089 0.000 1.294 -2 F HN 0.357 nan 8.300 nan 0.000 0.442 -1 Q N 2.171 122.029 119.800 0.097 0.000 2.079 -1 Q HA 0.265 4.605 4.340 0.000 0.000 0.200 -1 Q C 1.160 177.137 176.000 -0.039 0.000 0.974 -1 Q CA 1.254 57.069 55.803 0.019 0.000 0.840 -1 Q CB -0.305 28.511 28.738 0.129 0.000 0.898 -1 Q HN 1.183 nan 8.270 nan 0.000 0.430 3 H N 0.584 119.592 119.070 -0.104 0.000 2.459 3 H HA 0.562 5.118 4.556 0.000 0.000 0.332 3 H C -0.823 174.468 175.328 -0.062 0.000 1.094 3 H CA -0.517 55.503 56.048 -0.047 0.000 1.224 3 H CB 2.615 32.381 29.762 0.005 0.000 1.449 3 H HN 0.249 nan 8.280 nan 0.000 0.484 4 L N 4.342 125.597 121.223 0.055 0.000 2.376 4 L HA 0.335 4.675 4.340 0.000 0.000 0.275 4 L C -1.333 175.559 176.870 0.037 0.000 0.987 4 L CA -0.634 54.215 54.840 0.015 0.000 0.828 4 L CB 1.446 43.493 42.059 -0.020 0.000 1.249 4 L HN 0.282 nan 8.230 nan 0.000 0.409 5 V N 6.750 126.675 119.914 0.017 0.000 2.357 5 V HA 0.497 4.618 4.120 0.000 0.000 0.284 5 V C 0.035 176.116 176.094 -0.023 0.000 1.018 5 V CA -0.386 61.922 62.300 0.013 0.000 0.841 5 V CB 1.460 33.293 31.823 0.017 0.000 0.991 5 V HN 0.604 nan 8.190 nan 0.000 0.437 6 I N 4.455 125.017 120.570 -0.014 0.000 2.339 6 I HA 0.470 4.640 4.170 0.000 0.000 0.290 6 I C 0.028 176.031 176.117 -0.190 0.000 0.994 6 I CA -0.329 60.944 61.300 -0.044 0.000 1.191 6 I CB 1.567 39.626 38.000 0.099 0.000 1.343 6 I HN 0.600 nan 8.210 nan 0.000 0.458 7 E N 5.282 125.391 120.200 -0.151 0.000 2.171 7 E HA 0.728 5.078 4.350 0.000 0.000 0.271 7 E C -0.932 175.520 176.600 -0.246 0.000 0.916 7 E CA -0.767 55.507 56.400 -0.209 0.000 0.774 7 E CB 2.379 32.078 29.700 -0.002 0.000 1.128 7 E HN 0.679 nan 8.360 nan 0.000 0.403 8 A N 2.129 124.682 122.820 -0.446 0.000 2.356 8 A HA 0.494 4.814 4.320 0.000 0.000 0.310 8 A C -0.007 177.295 177.584 -0.469 0.000 1.075 8 A CA -0.880 50.931 52.037 -0.376 0.000 0.746 8 A CB 1.015 19.837 19.000 -0.295 0.000 1.221 8 A HN 0.618 nan 8.150 nan 0.000 0.443 9 T N 0.096 114.236 114.554 -0.690 0.000 2.932 9 T HA 0.401 4.752 4.350 0.000 0.000 0.312 9 T C 1.342 175.684 174.700 -0.598 0.000 1.071 9 T CA 0.129 61.617 62.100 -1.020 0.000 1.128 9 T CB 1.122 68.998 68.868 -1.654 0.000 0.984 9 T HN 1.423 nan 8.240 nan 0.000 0.549 10 A N 2.723 125.267 122.820 -0.460 0.000 2.070 10 A HA -0.115 4.205 4.320 0.000 0.000 0.220 10 A C 2.184 179.735 177.584 -0.056 0.000 1.159 10 A CA 1.363 53.336 52.037 -0.105 0.000 0.656 10 A CB -0.836 18.210 19.000 0.076 0.000 0.800 10 A HN 0.971 nan 8.150 nan 0.000 0.453 11 N N -0.356 118.290 118.700 -0.091 0.000 2.461 11 N HA 0.044 4.784 4.740 0.000 0.000 0.188 11 N C 0.260 175.740 175.510 -0.050 0.000 1.134 11 N CA -0.090 52.950 53.050 -0.018 0.000 0.878 11 N CB -0.605 37.924 38.487 0.070 0.000 0.972 11 N HN 0.337 nan 8.380 nan 0.000 0.456 12 L N 1.655 122.817 121.223 -0.103 0.000 2.416 12 L HA 0.204 4.544 4.340 0.000 0.000 0.272 12 L C 0.010 176.877 176.870 -0.005 0.000 1.161 12 L CA 0.023 54.828 54.840 -0.059 0.000 0.845 12 L CB 0.417 42.430 42.059 -0.077 0.000 1.119 12 L HN 0.057 nan 8.230 nan 0.000 0.464 13 R N 5.886 126.389 120.500 0.004 0.000 2.338 13 R HA 0.580 4.920 4.340 0.000 0.000 0.317 13 R C -1.118 175.190 176.300 0.013 0.000 0.968 13 R CA -0.709 55.397 56.100 0.011 0.000 0.849 13 R CB 1.107 31.412 30.300 0.008 0.000 1.128 13 R HN 0.613 nan 8.270 nan 0.000 0.448 14 L N 1.551 122.779 121.223 0.008 0.000 2.332 14 L HA 0.356 4.696 4.340 0.000 0.000 0.269 14 L C 1.155 178.017 176.870 -0.013 0.000 1.016 14 L CA -0.566 54.274 54.840 -0.001 0.000 0.809 14 L CB 1.724 43.772 42.059 -0.018 0.000 1.280 14 L HN 0.608 nan 8.230 nan 0.000 0.447 15 E N -0.253 119.939 120.200 -0.013 0.000 2.442 15 E HA -0.011 4.339 4.350 0.000 0.000 0.195 15 E C -0.009 176.575 176.600 -0.028 0.000 1.030 15 E CA 0.368 56.758 56.400 -0.015 0.000 0.869 15 E CB 0.415 30.110 29.700 -0.009 0.000 0.857 15 E HN 0.739 nan 8.360 nan 0.000 0.505 16 T N -1.883 112.644 114.554 -0.045 0.000 2.916 16 T HA 0.402 4.752 4.350 0.000 0.000 0.292 16 T C 0.215 174.858 174.700 -0.095 0.000 1.064 16 T CA -0.976 61.086 62.100 -0.063 0.000 1.011 16 T CB 1.798 70.624 68.868 -0.070 0.000 1.152 16 T HN -0.017 nan 8.240 nan 0.000 0.510 17 S N 0.779 116.418 115.700 -0.102 0.000 2.584 17 S HA 0.272 4.742 4.470 0.000 0.000 0.270 17 S C -1.785 172.673 174.600 -0.237 0.000 1.346 17 S CA -0.881 57.236 58.200 -0.139 0.000 1.018 17 S CB 0.141 63.279 63.200 -0.104 0.000 0.899 17 S HN 0.565 nan 8.310 nan 0.000 0.542 18 P HA -0.012 nan 4.420 nan 0.000 0.216 18 P C 1.740 178.825 177.300 -0.358 0.000 1.150 18 P CA 1.634 64.346 63.100 -0.647 0.000 0.837 18 P CB -0.477 30.774 31.700 -0.749 0.000 0.786 19 G N -0.046 108.630 108.800 -0.207 0.000 2.440 19 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 19 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 19 G C 1.471 176.311 174.900 -0.100 0.000 1.154 19 G CA 0.709 45.737 45.100 -0.119 0.000 0.767 19 G HN 0.288 nan 8.290 nan 0.000 0.552 20 E N -0.502 119.634 120.200 -0.106 0.000 2.106 20 E HA -0.050 4.300 4.350 0.000 0.000 0.192 20 E C 2.363 178.917 176.600 -0.077 0.000 0.984 20 E CA 0.507 56.861 56.400 -0.077 0.000 0.806 20 E CB -0.139 29.519 29.700 -0.070 0.000 0.750 20 E HN 0.326 nan 8.360 nan 0.000 0.458 21 L N 0.958 122.110 121.223 -0.119 0.000 2.017 21 L HA -0.163 4.177 4.340 0.000 0.000 0.208 21 L C 1.985 178.826 176.870 -0.049 0.000 1.073 21 L CA 1.531 56.317 54.840 -0.090 0.000 0.745 21 L CB -0.346 41.624 42.059 -0.148 0.000 0.894 21 L HN 0.128 nan 8.230 nan 0.000 0.432 22 L N -0.587 120.597 121.223 -0.064 0.000 2.012 22 L HA -0.209 4.131 4.340 0.000 0.000 0.210 22 L C 2.691 179.554 176.870 -0.011 0.000 1.073 22 L CA 1.600 56.430 54.840 -0.016 0.000 0.748 22 L CB -0.778 41.273 42.059 -0.013 0.000 0.891 22 L HN 0.387 nan 8.230 nan 0.000 0.431 23 E N 0.247 120.432 120.200 -0.025 0.000 2.110 23 E HA -0.243 4.107 4.350 0.000 0.000 0.193 23 E C 2.102 178.703 176.600 0.000 0.000 0.988 23 E CA 1.479 57.870 56.400 -0.016 0.000 0.804 23 E CB 0.027 29.712 29.700 -0.024 0.000 0.745 23 E HN 0.571 nan 8.360 nan 0.000 0.458 24 Q N -0.344 119.455 119.800 -0.001 0.000 2.079 24 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 24 Q C 2.171 178.188 176.000 0.029 0.000 0.974 24 Q CA 1.299 57.110 55.803 0.013 0.000 0.840 24 Q CB -0.121 28.620 28.738 0.004 0.000 0.898 24 Q HN 0.275 nan 8.270 nan 0.000 0.430 25 A N 1.505 124.340 122.820 0.025 0.000 1.877 25 A HA -0.217 4.103 4.320 0.000 0.000 0.216 25 A C 1.743 179.355 177.584 0.046 0.000 1.186 25 A CA 1.670 53.728 52.037 0.034 0.000 0.620 25 A CB -0.500 18.519 19.000 0.030 0.000 0.822 25 A HN 0.279 nan 8.150 nan 0.000 0.443 26 N N 0.486 119.208 118.700 0.038 0.000 2.166 26 N HA -0.064 4.676 4.740 0.000 0.000 0.186 26 N C 1.804 177.381 175.510 0.112 0.000 1.019 26 N CA 1.563 54.644 53.050 0.052 0.000 0.856 26 N CB -0.569 37.928 38.487 0.017 0.000 0.993 26 N HN 0.465 nan 8.380 nan 0.000 0.426 27 A N 0.737 123.614 122.820 0.095 0.000 1.902 27 A HA 0.031 4.351 4.320 0.000 0.000 0.217 27 A C 2.317 179.999 177.584 0.164 0.000 1.181 27 A CA 1.862 53.983 52.037 0.140 0.000 0.623 27 A CB -0.906 18.146 19.000 0.085 0.000 0.818 27 A HN 0.307 nan 8.150 nan 0.000 0.443 28 A N -0.195 122.693 122.820 0.114 0.000 1.877 28 A HA -0.067 4.254 4.320 0.000 0.000 0.216 28 A C 2.191 179.854 177.584 0.133 0.000 1.186 28 A CA 1.553 53.649 52.037 0.098 0.000 0.620 28 A CB -0.648 18.393 19.000 0.068 0.000 0.822 28 A HN 0.469 nan 8.150 nan 0.000 0.443 29 L N -2.238 119.085 121.223 0.168 0.000 2.046 29 L HA -0.153 4.187 4.340 0.000 0.000 0.208 29 L C 2.490 179.583 176.870 0.371 0.000 1.077 29 L CA 1.569 56.569 54.840 0.267 0.000 0.747 29 L CB -0.495 41.663 42.059 0.165 0.000 0.896 29 L HN 0.494 nan 8.230 nan 0.000 0.432 30 F N 0.821 120.874 119.950 0.172 0.000 2.234 30 F HA -0.140 4.387 4.527 0.000 0.000 0.299 30 F C 2.366 178.217 175.800 0.086 0.000 1.087 30 F CA 0.928 59.018 58.000 0.150 0.000 1.340 30 F CB -0.271 38.785 39.000 0.094 0.000 1.031 30 F HN -0.011 nan 8.300 nan 0.000 0.500 31 A N -0.383 122.448 122.820 0.019 0.000 2.125 31 A HA -0.142 4.178 4.320 0.000 0.000 0.219 31 A C 2.313 179.813 177.584 -0.139 0.000 1.156 31 A CA 1.516 53.503 52.037 -0.083 0.000 0.671 31 A CB -1.294 17.720 19.000 0.023 0.000 0.794 31 A HN 0.498 nan 8.150 nan 0.000 0.459 32 S N -1.273 114.362 115.700 -0.107 0.000 2.442 32 S HA 0.196 4.666 4.470 0.000 0.000 0.236 32 S C 1.674 176.123 174.600 -0.252 0.000 1.007 32 S CA 1.369 59.482 58.200 -0.145 0.000 0.965 32 S CB -0.769 62.358 63.200 -0.122 0.000 0.773 32 S HN 1.950 nan 8.310 nan 0.000 0.504 33 G N 0.623 109.211 108.800 -0.354 0.000 2.162 33 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 33 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 33 G C 0.728 175.398 174.900 -0.383 0.000 0.976 33 G CA 0.494 45.371 45.100 -0.372 0.000 0.655 33 G HN 0.540 nan 8.290 nan 0.000 0.533 34 Q N -1.226 118.229 119.800 -0.576 0.000 2.384 34 Q HA 0.377 4.717 4.340 0.000 0.000 0.207 34 Q C 0.237 175.758 176.000 -0.798 0.000 0.904 34 Q CA 0.668 55.987 55.803 -0.806 0.000 0.933 34 Q CB 0.412 28.413 28.738 -1.229 0.000 1.077 34 Q HN 0.575 nan 8.270 nan 0.000 0.522 35 F N -0.532 119.410 119.950 -0.014 0.000 2.576 35 F HA 0.614 5.141 4.527 0.000 0.000 0.313 35 F C 0.858 176.773 175.800 0.192 0.000 1.078 35 F CA -1.785 56.262 58.000 0.078 0.000 0.921 35 F CB 0.968 40.029 39.000 0.101 0.000 1.232 35 F HN -0.195 nan 8.300 nan 0.000 0.459 36 G N 0.841 109.875 108.800 0.391 0.000 2.442 36 G HA2 0.148 4.108 3.960 0.000 0.000 0.249 36 G HA3 0.148 4.108 3.960 0.000 0.000 0.249 36 G C 0.746 175.851 174.900 0.341 0.000 1.263 36 G CA -0.219 45.089 45.100 0.347 0.000 0.846 36 G HN 0.760 nan 8.290 nan 0.000 0.555 37 E N 1.840 122.174 120.200 0.223 0.000 2.070 37 E HA -0.201 4.149 4.350 0.000 0.000 0.197 37 E C 2.363 178.926 176.600 -0.060 0.000 1.004 37 E CA 1.593 57.895 56.400 -0.164 0.000 0.805 37 E CB -0.099 29.322 29.700 -0.465 0.000 0.744 37 E HN 0.479 nan 8.360 nan 0.000 0.451 38 A N 0.461 123.281 122.820 -0.000 0.000 2.251 38 A HA -0.017 4.303 4.320 0.000 0.000 0.209 38 A C 1.400 179.005 177.584 0.035 0.000 1.187 38 A CA 0.497 52.531 52.037 -0.005 0.000 0.823 38 A CB 0.087 19.082 19.000 -0.008 0.000 0.846 38 A HN 0.146 nan 8.150 nan 0.000 0.486 39 D N -0.158 120.291 120.400 0.081 0.000 2.333 39 D HA 0.096 4.736 4.640 0.000 0.000 0.208 39 D C 0.274 176.556 176.300 -0.030 0.000 0.984 39 D CA 0.347 54.399 54.000 0.086 0.000 0.873 39 D CB 0.206 41.100 40.800 0.157 0.000 0.935 39 D HN 0.427 nan 8.370 nan 0.000 0.521 40 I N 1.886 122.431 120.570 -0.042 0.000 2.421 40 I HA 0.030 4.200 4.170 0.000 0.000 0.291 40 I C 0.322 176.376 176.117 -0.104 0.000 1.089 40 I CA 0.336 61.563 61.300 -0.122 0.000 1.354 40 I CB 0.318 38.281 38.000 -0.062 0.000 1.413 40 I HN -0.461 nan 8.210 nan 0.000 0.513 41 K N 5.252 125.561 120.400 -0.153 0.000 2.483 41 K HA 0.515 4.835 4.320 0.000 0.000 0.256 41 K C -0.921 175.671 176.600 -0.015 0.000 0.961 41 K CA -0.402 55.836 56.287 -0.081 0.000 0.873 41 K CB 1.739 34.169 32.500 -0.116 0.000 1.107 41 K HN 0.479 nan 8.250 nan 0.000 0.432 42 S N 2.717 118.426 115.700 0.015 0.000 2.566 42 S HA 0.578 5.048 4.470 0.000 0.000 0.298 42 S C -0.895 173.746 174.600 0.068 0.000 1.083 42 S CA -1.091 57.132 58.200 0.039 0.000 0.978 42 S CB 1.388 64.602 63.200 0.023 0.000 1.073 42 S HN 0.595 nan 8.310 nan 0.000 0.491 43 R N 0.892 121.444 120.500 0.087 0.000 2.668 43 R HA 0.544 4.884 4.340 0.000 0.000 0.272 43 R C -2.023 174.368 176.300 0.152 0.000 1.019 43 R CA -0.745 55.420 56.100 0.109 0.000 0.894 43 R CB 0.738 31.088 30.300 0.083 0.000 1.228 43 R HN 0.616 nan 8.270 nan 0.000 0.460 44 F N 1.644 121.598 119.950 0.005 0.000 2.460 44 F HA 0.516 5.043 4.527 0.000 0.000 0.341 44 F C -1.236 174.564 175.800 0.001 0.000 1.130 44 F CA -0.750 57.250 58.000 -0.001 0.000 0.962 44 F CB 1.711 40.707 39.000 -0.007 0.000 1.171 44 F HN 0.256 nan 8.300 nan 0.000 0.436 45 V N 4.983 124.646 119.914 -0.417 0.000 2.409 45 V HA 0.332 4.452 4.120 0.000 0.000 0.291 45 V C -0.118 175.705 176.094 -0.451 0.000 1.020 45 V CA -0.677 61.454 62.300 -0.281 0.000 0.848 45 V CB 1.634 33.367 31.823 -0.149 0.000 0.990 45 V HN 0.797 nan 8.190 nan 0.000 0.430 46 T N 6.782 121.181 114.554 -0.259 0.000 2.794 46 T HA 0.464 4.814 4.350 0.000 0.000 0.296 46 T C -0.020 174.601 174.700 -0.131 0.000 0.949 46 T CA -0.107 61.872 62.100 -0.201 0.000 1.101 46 T CB 0.323 69.173 68.868 -0.030 0.000 0.905 46 T HN 0.362 nan 8.240 nan 0.000 0.516 47 L N 3.983 125.108 121.223 -0.164 0.000 2.261 47 L HA 0.308 4.648 4.340 0.000 0.000 0.289 47 L C 1.334 178.247 176.870 0.072 0.000 1.059 47 L CA -0.533 54.269 54.840 -0.063 0.000 0.816 47 L CB 0.824 42.807 42.059 -0.126 0.000 1.191 47 L HN 0.641 nan 8.230 nan 0.000 0.431 48 E N 2.470 122.739 120.200 0.115 0.000 2.318 48 E HA 0.117 4.467 4.350 0.000 0.000 0.193 48 E C 0.442 177.138 176.600 0.160 0.000 0.998 48 E CA 0.221 56.714 56.400 0.154 0.000 0.859 48 E CB 0.747 30.489 29.700 0.071 0.000 0.812 48 E HN 0.603 nan 8.360 nan 0.000 0.492 49 A N 1.313 124.220 122.820 0.144 0.000 2.363 49 A HA 0.531 4.851 4.320 0.000 0.000 0.296 49 A C -1.128 176.515 177.584 0.097 0.000 1.237 49 A CA -0.733 51.315 52.037 0.018 0.000 0.773 49 A CB 0.012 19.014 19.000 0.004 0.000 1.153 49 A HN 0.162 nan 8.150 nan 0.000 0.473 50 Y N 0.150 120.453 120.300 0.005 0.000 2.562 50 Y HA 0.917 5.467 4.550 0.000 0.000 0.345 50 Y C -0.631 175.307 175.900 0.064 0.000 1.045 50 Y CA -1.500 56.626 58.100 0.044 0.000 1.028 50 Y CB 1.406 39.854 38.460 -0.021 0.000 1.297 50 Y HN 0.445 nan 8.280 nan 0.000 0.463 51 R N 1.980 122.602 120.500 0.205 0.000 2.626 51 R HA 0.350 4.690 4.340 0.000 0.000 0.274 51 R C -1.825 174.609 176.300 0.223 0.000 1.031 51 R CA -0.880 55.299 56.100 0.131 0.000 0.898 51 R CB 2.379 32.702 30.300 0.038 0.000 1.222 51 R HN 1.001 nan 8.270 nan 0.000 0.455 52 Q N 0.968 120.887 119.800 0.199 0.000 2.327 52 Q HA 0.488 4.828 4.340 0.000 0.000 0.270 52 Q C 0.171 176.215 176.000 0.073 0.000 1.022 52 Q CA 0.118 56.010 55.803 0.149 0.000 0.773 52 Q CB 1.562 30.440 28.738 0.233 0.000 1.251 52 Q HN 0.840 nan 8.270 nan 0.000 0.457 53 G N 1.897 110.714 108.800 0.028 0.000 2.575 53 G HA2 -0.375 3.585 3.960 0.000 0.000 0.267 53 G HA3 -0.375 3.585 3.960 0.000 0.000 0.267 53 G C 0.449 175.359 174.900 0.016 0.000 1.264 53 G CA 0.471 45.580 45.100 0.015 0.000 0.935 53 G HN 0.896 nan 8.290 nan 0.000 0.568 54 T N -2.374 112.187 114.554 0.012 0.000 2.958 54 T HA 0.686 5.036 4.350 0.000 0.000 0.256 54 T C 1.253 175.959 174.700 0.009 0.000 0.983 54 T CA 1.373 63.477 62.100 0.008 0.000 0.924 54 T CB 0.150 69.019 68.868 0.003 0.000 1.136 54 T HN 2.170 nan 8.240 nan 0.000 0.506 55 A N 1.147 123.976 122.820 0.014 0.000 2.425 55 A HA 0.774 5.094 4.320 0.000 0.000 0.242 55 A C 1.794 179.388 177.584 0.016 0.000 1.077 55 A CA 0.094 52.139 52.037 0.014 0.000 0.781 55 A CB -0.114 18.896 19.000 0.017 0.000 1.020 55 A HN 0.688 nan 8.150 nan 0.000 0.494 56 A N 1.781 124.608 122.820 0.012 0.000 2.172 56 A HA 0.218 4.538 4.320 0.000 0.000 0.216 56 A C 1.145 178.740 177.584 0.018 0.000 1.154 56 A CA 0.986 53.029 52.037 0.011 0.000 0.701 56 A CB -0.728 18.276 19.000 0.006 0.000 0.789 56 A HN 1.315 nan 8.150 nan 0.000 0.465 57 V N 0.925 120.853 119.914 0.024 0.000 2.763 57 V HA 0.033 4.153 4.120 0.000 0.000 0.306 57 V C 0.519 176.640 176.094 0.045 0.000 1.059 57 V CA -0.329 61.990 62.300 0.031 0.000 1.138 57 V CB 0.821 32.663 31.823 0.031 0.000 0.940 57 V HN 0.597 nan 8.190 nan 0.000 0.489 58 E N 6.174 126.402 120.200 0.046 0.000 2.324 58 E HA 0.333 4.683 4.350 0.000 0.000 0.271 58 E C -0.401 176.248 176.600 0.081 0.000 1.028 58 E CA -0.227 56.212 56.400 0.065 0.000 0.890 58 E CB 0.503 30.237 29.700 0.057 0.000 1.004 58 E HN 0.654 nan 8.360 nan 0.000 0.431 59 R N 1.729 122.301 120.500 0.120 0.000 2.771 59 R HA 0.685 5.025 4.340 0.000 0.000 0.274 59 R C -1.349 175.029 176.300 0.132 0.000 0.987 59 R CA -0.790 55.385 56.100 0.125 0.000 0.908 59 R CB 2.184 32.571 30.300 0.145 0.000 1.213 59 R HN 0.490 nan 8.270 nan 0.000 0.468 60 A N 1.395 124.259 122.820 0.074 0.000 2.423 60 A HA 0.818 5.138 4.320 0.000 0.000 0.304 60 A C -1.659 175.950 177.584 0.042 0.000 1.104 60 A CA -0.645 51.364 52.037 -0.046 0.000 0.757 60 A CB 1.191 20.147 19.000 -0.073 0.000 1.313 60 A HN 0.720 nan 8.150 nan 0.000 0.423 61 Y N -1.062 119.190 120.300 -0.079 0.000 2.625 61 Y HA 0.808 5.358 4.550 0.000 0.000 0.338 61 Y C -1.739 174.132 175.900 -0.049 0.000 1.123 61 Y CA -1.866 56.209 58.100 -0.041 0.000 1.046 61 Y CB 1.335 39.783 38.460 -0.019 0.000 1.299 61 Y HN 0.803 nan 8.280 nan 0.000 0.464 62 L N 2.837 124.212 121.223 0.254 0.000 2.470 62 L HA 0.627 4.967 4.340 0.000 0.000 0.268 62 L C -1.962 175.053 176.870 0.242 0.000 0.964 62 L CA -0.348 54.587 54.840 0.160 0.000 0.839 62 L CB 1.872 43.987 42.059 0.094 0.000 1.276 62 L HN 1.010 nan 8.230 nan 0.000 0.403 63 H N 3.628 122.761 119.070 0.106 0.000 2.806 63 H HA 0.918 5.474 4.556 0.000 0.000 0.367 63 H C -1.524 173.827 175.328 0.038 0.000 1.136 63 H CA 0.104 56.196 56.048 0.073 0.000 1.178 63 H CB 2.019 31.829 29.762 0.081 0.000 1.718 63 H HN 0.895 nan 8.280 nan 0.000 0.540 64 A N 2.924 125.322 122.820 -0.704 0.000 2.413 64 A HA 0.598 4.919 4.320 0.000 0.000 0.307 64 A C -1.189 176.027 177.584 -0.613 0.000 1.087 64 A CA -0.491 51.265 52.037 -0.468 0.000 0.750 64 A CB 0.999 19.885 19.000 -0.191 0.000 1.296 64 A HN 0.806 nan 8.150 nan 0.000 0.423 65 C N 2.972 122.111 119.300 -0.270 0.000 2.346 65 C HA 0.679 5.139 4.460 0.000 0.000 0.326 65 C C -1.049 173.909 174.990 -0.053 0.000 1.224 65 C CA -0.560 58.388 59.018 -0.118 0.000 1.408 65 C CB -0.352 27.387 27.740 -0.000 0.000 2.089 65 C HN 0.944 nan 8.230 nan 0.000 0.456 66 L N 6.078 127.276 121.223 -0.041 0.000 2.264 66 L HA 0.602 4.942 4.340 0.000 0.000 0.289 66 L C -0.021 176.843 176.870 -0.011 0.000 1.044 66 L CA 0.814 55.637 54.840 -0.029 0.000 0.807 66 L CB 1.512 43.553 42.059 -0.029 0.000 1.192 66 L HN 0.725 nan 8.230 nan 0.000 0.425 67 S N 6.649 122.348 115.700 -0.003 0.000 2.474 67 S HA 0.679 5.149 4.470 0.000 0.000 0.321 67 S C -0.265 174.315 174.600 -0.033 0.000 1.080 67 S CA -0.568 57.634 58.200 0.004 0.000 1.106 67 S CB 0.616 63.840 63.200 0.040 0.000 0.984 67 S HN 0.631 nan 8.310 nan 0.000 0.464 68 I N 0.186 120.735 120.570 -0.035 0.000 3.023 68 I HA 0.621 4.791 4.170 0.000 0.000 0.312 68 I C -0.762 175.309 176.117 -0.076 0.000 1.056 68 I CA -1.482 59.793 61.300 -0.041 0.000 1.033 68 I CB 0.951 38.989 38.000 0.063 0.000 1.233 68 I HN 0.345 nan 8.210 nan 0.000 0.462 69 L N 2.533 123.701 121.223 -0.092 0.000 2.456 69 L HA 0.142 4.482 4.340 0.000 0.000 0.272 69 L C -0.026 176.818 176.870 -0.044 0.000 1.189 69 L CA -0.389 54.382 54.840 -0.114 0.000 0.846 69 L CB 0.104 42.094 42.059 -0.115 0.000 1.111 69 L HN 0.705 nan 8.230 nan 0.000 0.475 70 D N 1.441 121.815 120.400 -0.043 0.000 2.390 70 D HA 0.209 4.849 4.640 0.000 0.000 0.236 70 D C 0.980 177.273 176.300 -0.012 0.000 1.189 70 D CA 0.343 54.331 54.000 -0.019 0.000 0.887 70 D CB 0.962 41.754 40.800 -0.013 0.000 1.198 70 D HN 0.743 nan 8.370 nan 0.000 0.444 71 G N -0.038 108.758 108.800 -0.007 0.000 2.284 71 G HA2 -0.197 3.763 3.960 0.000 0.000 0.201 71 G HA3 -0.197 3.763 3.960 0.000 0.000 0.201 71 G C 0.287 175.182 174.900 -0.008 0.000 0.998 71 G CA -0.315 44.781 45.100 -0.008 0.000 0.651 71 G HN 0.597 nan 8.290 nan 0.000 0.489 72 R N 1.626 122.123 120.500 -0.005 0.000 2.577 72 R HA 0.495 4.835 4.340 0.000 0.000 0.269 72 R C 0.291 176.586 176.300 -0.007 0.000 1.084 72 R CA 0.081 56.175 56.100 -0.009 0.000 1.163 72 R CB 0.235 30.533 30.300 -0.003 0.000 1.100 72 R HN 0.607 nan 8.270 nan 0.000 0.547 73 D N -0.500 119.893 120.400 -0.011 0.000 2.383 73 D HA 0.215 4.855 4.640 0.000 0.000 0.248 73 D C 0.819 177.116 176.300 -0.005 0.000 1.170 73 D CA -0.364 53.630 54.000 -0.009 0.000 0.977 73 D CB 0.419 41.211 40.800 -0.013 0.000 1.120 73 D HN 0.360 nan 8.370 nan 0.000 0.481 74 A N 0.605 123.423 122.820 -0.003 0.000 1.902 74 A HA -0.000 4.320 4.320 0.000 0.000 0.217 74 A C 2.179 179.763 177.584 -0.000 0.000 1.181 74 A CA 2.455 54.492 52.037 0.000 0.000 0.623 74 A CB -1.385 17.615 19.000 -0.000 0.000 0.818 74 A HN 0.723 nan 8.150 nan 0.000 0.443 75 A N -1.116 121.702 122.820 -0.005 0.000 1.933 75 A HA -0.095 4.225 4.320 0.000 0.000 0.218 75 A C 2.303 179.883 177.584 -0.007 0.000 1.175 75 A CA 2.335 54.369 52.037 -0.006 0.000 0.628 75 A CB -1.264 17.730 19.000 -0.011 0.000 0.814 75 A HN 0.438 nan 8.150 nan 0.000 0.444 76 T N -0.338 114.209 114.554 -0.010 0.000 2.674 76 T HA -0.155 4.195 4.350 0.000 0.000 0.265 76 T C 2.089 176.794 174.700 0.009 0.000 1.039 76 T CA 1.657 63.750 62.100 -0.012 0.000 1.150 76 T CB -0.243 68.611 68.868 -0.024 0.000 0.864 76 T HN 0.531 nan 8.240 nan 0.000 0.427 77 R N 0.732 121.241 120.500 0.015 0.000 2.081 77 R HA -0.078 4.262 4.340 0.000 0.000 0.235 77 R C 2.736 179.052 176.300 0.026 0.000 1.131 77 R CA 1.142 57.259 56.100 0.028 0.000 0.960 77 R CB -0.273 30.040 30.300 0.023 0.000 0.856 77 R HN 0.329 nan 8.270 nan 0.000 0.436 78 Q N 0.844 120.653 119.800 0.016 0.000 2.084 78 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 78 Q C 1.998 178.008 176.000 0.016 0.000 0.978 78 Q CA 1.978 57.790 55.803 0.015 0.000 0.844 78 Q CB -0.099 28.645 28.738 0.009 0.000 0.898 78 Q HN 0.342 nan 8.270 nan 0.000 0.426 79 A N 0.945 123.772 122.820 0.013 0.000 1.902 79 A HA -0.155 4.165 4.320 0.000 0.000 0.217 79 A C 2.320 179.919 177.584 0.025 0.000 1.181 79 A CA 1.335 53.379 52.037 0.012 0.000 0.623 79 A CB -0.769 18.231 19.000 -0.001 0.000 0.818 79 A HN 0.415 nan 8.150 nan 0.000 0.443 80 L N -0.718 120.529 121.223 0.040 0.000 2.017 80 L HA -0.147 4.193 4.340 0.000 0.000 0.208 80 L C 2.864 179.765 176.870 0.053 0.000 1.073 80 L CA 1.247 56.130 54.840 0.071 0.000 0.745 80 L CB -0.854 41.277 42.059 0.120 0.000 0.894 80 L HN 0.489 nan 8.230 nan 0.000 0.432 81 G N -0.779 108.044 108.800 0.038 0.000 2.422 81 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 81 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 81 G C 1.487 176.401 174.900 0.022 0.000 1.146 81 G CA 0.393 45.508 45.100 0.025 0.000 0.769 81 G HN 0.264 nan 8.290 nan 0.000 0.547 82 E N 1.156 121.370 120.200 0.023 0.000 2.107 82 E HA -0.108 4.242 4.350 0.000 0.000 0.191 82 E C 3.014 179.627 176.600 0.022 0.000 0.982 82 E CA 1.219 57.631 56.400 0.020 0.000 0.809 82 E CB -0.462 29.248 29.700 0.016 0.000 0.756 82 E HN 0.561 nan 8.360 nan 0.000 0.459 83 S N 0.954 116.670 115.700 0.027 0.000 2.368 83 S HA -0.112 4.358 4.470 0.000 0.000 0.225 83 S C 2.228 176.847 174.600 0.032 0.000 1.030 83 S CA 0.827 59.046 58.200 0.031 0.000 0.999 83 S CB -0.602 62.622 63.200 0.040 0.000 0.844 83 S HN 0.172 nan 8.310 nan 0.000 0.459 84 L N 0.506 121.749 121.223 0.032 0.000 2.056 84 L HA -0.070 4.270 4.340 0.000 0.000 0.207 84 L C 3.077 179.959 176.870 0.021 0.000 1.078 84 L CA 1.239 56.094 54.840 0.025 0.000 0.749 84 L CB -0.774 41.293 42.059 0.014 0.000 0.901 84 L HN 0.550 nan 8.230 nan 0.000 0.433 85 C N 0.448 119.759 119.300 0.019 0.000 2.425 85 C HA -0.147 4.313 4.460 0.000 0.000 0.277 85 C C 2.614 177.618 174.990 0.024 0.000 1.280 85 C CA 0.971 60.002 59.018 0.021 0.000 1.744 85 C CB -0.641 27.112 27.740 0.022 0.000 1.989 85 C HN 0.505 nan 8.230 nan 0.000 0.491 86 E N -0.215 119.999 120.200 0.023 0.000 2.058 86 E HA -0.195 4.155 4.350 0.000 0.000 0.194 86 E C 2.183 178.797 176.600 0.023 0.000 0.997 86 E CA 1.755 58.168 56.400 0.022 0.000 0.801 86 E CB -0.190 29.522 29.700 0.020 0.000 0.746 86 E HN 0.560 nan 8.360 nan 0.000 0.450 87 V N 1.520 121.449 119.914 0.025 0.000 2.261 87 V HA -0.268 3.852 4.120 0.000 0.000 0.246 87 V C 2.352 178.462 176.094 0.026 0.000 1.047 87 V CA 1.582 63.897 62.300 0.024 0.000 1.015 87 V CB -0.461 31.378 31.823 0.027 0.000 0.642 87 V HN 0.256 nan 8.190 nan 0.000 0.446 88 L N -0.067 121.175 121.223 0.031 0.000 2.017 88 L HA -0.145 4.195 4.340 0.000 0.000 0.208 88 L C 2.759 179.653 176.870 0.040 0.000 1.073 88 L CA 1.633 56.498 54.840 0.041 0.000 0.745 88 L CB -0.874 41.212 42.059 0.044 0.000 0.894 88 L HN 0.364 nan 8.230 nan 0.000 0.432 89 A N 0.395 123.236 122.820 0.035 0.000 1.908 89 A HA -0.150 4.170 4.320 0.000 0.000 0.218 89 A C 2.367 179.967 177.584 0.027 0.000 1.181 89 A CA 1.781 53.838 52.037 0.033 0.000 0.627 89 A CB -1.282 17.736 19.000 0.030 0.000 0.818 89 A HN 0.462 nan 8.150 nan 0.000 0.445 90 G N -0.941 107.872 108.800 0.023 0.000 2.470 90 G HA2 0.087 4.048 3.960 0.000 0.000 0.220 90 G HA3 0.087 4.048 3.960 0.000 0.000 0.220 90 G C 1.440 176.349 174.900 0.014 0.000 1.121 90 G CA 1.130 46.240 45.100 0.017 0.000 0.766 90 G HN 0.823 nan 8.290 nan 0.000 0.553 91 A N -0.230 122.600 122.820 0.017 0.000 2.178 91 A HA 0.468 4.788 4.320 0.000 0.000 0.211 91 A C 0.908 178.501 177.584 0.015 0.000 1.157 91 A CA 0.018 52.061 52.037 0.011 0.000 0.780 91 A CB 0.159 19.165 19.000 0.009 0.000 0.828 91 A HN 0.132 nan 8.150 nan 0.000 0.476 92 V N 0.667 120.595 119.914 0.023 0.000 2.470 92 V HA 0.299 4.419 4.120 0.000 0.000 0.276 92 V C 1.432 177.537 176.094 0.017 0.000 1.040 92 V CA 0.405 62.720 62.300 0.025 0.000 1.008 92 V CB 0.689 32.531 31.823 0.032 0.000 0.990 92 V HN 0.461 nan 8.190 nan 0.000 0.477 93 A N 4.112 126.940 122.820 0.014 0.000 1.911 93 A HA 0.646 4.966 4.320 0.000 0.000 0.212 93 A C 1.119 178.711 177.584 0.013 0.000 1.189 93 A CA 1.057 53.100 52.037 0.011 0.000 0.639 93 A CB -0.059 18.945 19.000 0.006 0.000 0.839 93 A HN 1.287 nan 8.150 nan 0.000 0.449 94 G N -3.571 105.238 108.800 0.014 0.000 2.323 94 G HA2 0.574 4.534 3.960 0.000 0.000 0.291 94 G HA3 0.574 4.534 3.960 0.000 0.000 0.291 94 G C -0.403 174.505 174.900 0.014 0.000 1.278 94 G CA 0.066 45.175 45.100 0.016 0.000 0.860 94 G HN 1.783 nan 8.290 nan 0.000 0.504 95 G N -1.949 106.860 108.800 0.016 0.000 2.368 95 G HA2 0.698 4.658 3.960 0.000 0.000 0.301 95 G HA3 0.698 4.658 3.960 0.000 0.000 0.301 95 G C 0.678 175.593 174.900 0.026 0.000 1.640 95 G CA 1.311 46.419 45.100 0.013 0.000 0.941 95 G HN 2.763 nan 8.290 nan 0.000 0.695 96 G N 0.572 109.394 108.800 0.035 0.000 2.601 96 G HA2 -0.115 3.845 3.960 0.000 0.000 0.261 96 G HA3 -0.115 3.845 3.960 0.000 0.000 0.261 96 G C 0.497 175.420 174.900 0.039 0.000 1.289 96 G CA 0.796 45.925 45.100 0.049 0.000 0.920 96 G HN 1.341 nan 8.290 nan 0.000 0.571 97 E N 1.021 121.245 120.200 0.040 0.000 2.538 97 E HA 0.280 4.630 4.350 0.000 0.000 0.207 97 E C 0.856 177.474 176.600 0.030 0.000 1.002 97 E CA 0.753 57.172 56.400 0.032 0.000 0.952 97 E CB 0.401 30.119 29.700 0.030 0.000 1.031 97 E HN 0.741 nan 8.360 nan 0.000 0.476 98 E N -0.628 119.593 120.200 0.035 0.000 2.391 98 E HA 0.515 4.865 4.350 0.000 0.000 0.256 98 E C 0.137 176.759 176.600 0.035 0.000 0.975 98 E CA -1.285 55.135 56.400 0.033 0.000 0.881 98 E CB 0.218 29.939 29.700 0.034 0.000 1.728 98 E HN -0.015 nan 8.360 nan 0.000 0.446 99 G N -0.165 108.655 108.800 0.034 0.000 2.664 99 G HA2 0.373 4.333 3.960 0.000 0.000 0.242 99 G HA3 0.373 4.333 3.960 0.000 0.000 0.242 99 G C -0.535 174.393 174.900 0.047 0.000 1.225 99 G CA -0.477 44.644 45.100 0.036 0.000 0.849 99 G HN 0.194 nan 8.290 nan 0.000 0.581 100 V N 1.538 121.481 119.914 0.048 0.000 2.384 100 V HA 0.216 4.336 4.120 0.000 0.000 0.287 100 V C 0.216 176.353 176.094 0.071 0.000 1.020 100 V CA -0.514 61.824 62.300 0.063 0.000 0.850 100 V CB 1.286 33.140 31.823 0.052 0.000 0.987 100 V HN 0.765 nan 8.190 nan 0.000 0.436 101 Q N 3.135 122.991 119.800 0.092 0.000 2.296 101 Q HA 0.454 4.794 4.340 0.000 0.000 0.262 101 Q C -0.880 175.185 176.000 0.108 0.000 0.981 101 Q CA -0.179 55.673 55.803 0.082 0.000 0.905 101 Q CB 1.824 30.597 28.738 0.059 0.000 1.186 101 Q HN 0.580 nan 8.270 nan 0.000 0.399 102 V N 2.434 122.400 119.914 0.086 0.000 2.448 102 V HA 0.467 4.587 4.120 0.000 0.000 0.295 102 V C -0.347 175.802 176.094 0.092 0.000 1.025 102 V CA -0.563 61.794 62.300 0.095 0.000 0.859 102 V CB 1.709 33.573 31.823 0.069 0.000 0.988 102 V HN 0.889 nan 8.190 nan 0.000 0.431 103 S N 3.402 119.181 115.700 0.132 0.000 2.549 103 S HA 0.885 5.355 4.470 0.000 0.000 0.280 103 S C -1.141 173.506 174.600 0.078 0.000 1.109 103 S CA -0.826 57.465 58.200 0.152 0.000 0.905 103 S CB 2.150 65.495 63.200 0.240 0.000 1.081 103 S HN 0.423 nan 8.310 nan 0.000 0.477 104 V N 1.729 121.663 119.914 0.033 0.000 2.525 104 V HA 0.490 4.610 4.120 0.000 0.000 0.299 104 V C -0.257 175.840 176.094 0.006 0.000 1.034 104 V CA -0.564 61.698 62.300 -0.064 0.000 0.863 104 V CB 1.397 33.196 31.823 -0.039 0.000 0.999 104 V HN 1.032 nan 8.190 nan 0.000 0.423 105 E N 3.717 123.917 120.200 0.000 0.000 2.249 105 E HA 0.592 4.942 4.350 0.000 0.000 0.280 105 E C -1.387 175.219 176.600 0.011 0.000 1.016 105 E CA -0.477 55.957 56.400 0.056 0.000 0.830 105 E CB 1.845 31.622 29.700 0.129 0.000 1.081 105 E HN 0.484 nan 8.360 nan 0.000 0.395 106 V N 5.770 125.697 119.914 0.022 0.000 2.384 106 V HA 0.422 4.542 4.120 0.000 0.000 0.287 106 V C -0.006 176.101 176.094 0.022 0.000 1.020 106 V CA -0.610 61.701 62.300 0.019 0.000 0.850 106 V CB 0.952 32.790 31.823 0.025 0.000 0.987 106 V HN 0.718 nan 8.190 nan 0.000 0.436 107 R N 3.203 123.714 120.500 0.018 0.000 2.919 107 R HA 0.853 5.193 4.340 0.000 0.000 0.260 107 R C -0.853 175.450 176.300 0.006 0.000 1.067 107 R CA -0.967 55.143 56.100 0.015 0.000 1.003 107 R CB 2.442 32.753 30.300 0.020 0.000 1.192 107 R HN 0.570 nan 8.270 nan 0.000 0.488 111 R N 2.660 123.167 120.500 0.012 0.000 2.148 111 R HA 0.040 4.380 4.340 0.000 0.000 0.223 111 R C 1.524 177.875 176.300 0.085 0.000 1.088 111 R CA 1.411 57.533 56.100 0.037 0.000 0.985 111 R CB -0.092 30.208 30.300 -0.001 0.000 0.880 111 R HN 0.268 nan 8.270 nan 0.000 0.451 112 A N 1.545 124.400 122.820 0.058 0.000 2.019 112 A HA -0.139 4.181 4.320 0.000 0.000 0.219 112 A C 2.079 179.703 177.584 0.066 0.000 1.164 112 A CA 1.632 53.701 52.037 0.054 0.000 0.644 112 A CB -0.304 18.718 19.000 0.036 0.000 0.805 112 A HN 0.605 nan 8.150 nan 0.000 0.449 113 S N -3.049 112.702 115.700 0.085 0.000 2.559 113 S HA 0.229 4.699 4.470 0.000 0.000 0.226 113 S C 0.134 174.808 174.600 0.123 0.000 1.000 113 S CA -0.512 57.737 58.200 0.081 0.000 0.948 113 S CB -0.414 62.824 63.200 0.062 0.000 0.870 113 S HN 0.357 nan 8.310 nan 0.000 0.497 114 Y N 3.399 123.702 120.300 0.006 0.000 2.480 114 Y HA 0.548 5.098 4.550 0.000 0.000 0.341 114 Y C 0.201 176.103 175.900 0.003 0.000 1.031 114 Y CA -1.039 57.066 58.100 0.008 0.000 1.295 114 Y CB 0.104 38.569 38.460 0.009 0.000 1.162 114 Y HN 0.366 nan 8.280 nan 0.000 0.523 115 A N 7.662 130.286 122.820 -0.327 0.000 2.324 115 A HA 0.777 5.097 4.320 0.000 0.000 0.330 115 A C -1.061 176.287 177.584 -0.392 0.000 1.165 115 A CA -0.829 51.061 52.037 -0.246 0.000 0.813 115 A CB 0.675 19.593 19.000 -0.135 0.000 1.197 115 A HN 0.759 nan 8.150 nan 0.000 0.484 116 K N 1.689 121.963 120.400 -0.210 0.000 2.546 116 K HA 0.786 5.106 4.320 0.000 0.000 0.264 116 K C -1.267 175.404 176.600 0.118 0.000 0.937 116 K CA -0.889 55.338 56.287 -0.100 0.000 0.833 116 K CB 2.054 34.436 32.500 -0.198 0.000 1.378 116 K HN 0.657 nan 8.250 nan 0.000 0.432 117 R N 1.104 121.752 120.500 0.246 0.000 2.680 117 R HA 0.440 4.780 4.340 0.000 0.000 0.269 117 R C -1.467 174.907 176.300 0.124 0.000 1.026 117 R CA -1.082 55.147 56.100 0.216 0.000 0.889 117 R CB 2.663 33.006 30.300 0.071 0.000 1.241 117 R HN 0.414 nan 8.270 nan 0.000 0.463 118 V N 2.498 122.379 119.914 -0.055 0.000 2.398 118 V HA 0.311 4.431 4.120 0.000 0.000 0.286 118 V C -0.197 175.841 176.094 -0.094 0.000 1.026 118 V CA -0.762 61.428 62.300 -0.185 0.000 0.868 118 V CB 1.814 33.406 31.823 -0.384 0.000 0.982 118 V HN 0.422 nan 8.190 nan 0.000 0.443 119 V N 5.034 124.905 119.914 -0.070 0.000 2.385 119 V HA 0.538 4.658 4.120 0.000 0.000 0.269 119 V C 0.809 176.869 176.094 -0.057 0.000 1.043 119 V CA -0.436 61.834 62.300 -0.049 0.000 0.906 119 V CB 1.170 32.974 31.823 -0.031 0.000 0.995 119 V HN 0.997 nan 8.190 nan 0.000 0.467 120 A N 5.601 128.389 122.820 -0.054 0.000 2.425 120 A HA 0.411 4.731 4.320 0.000 0.000 0.242 120 A C 0.765 178.325 177.584 -0.042 0.000 1.077 120 A CA -0.143 51.862 52.037 -0.054 0.000 0.781 120 A CB 0.137 19.109 19.000 -0.046 0.000 1.020 120 A HN 0.913 nan 8.150 nan 0.000 0.494 121 R N 0.000 120.476 120.500 -0.041 0.000 2.786 121 R HA 0.000 4.340 4.340 0.000 0.000 0.208 121 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 121 R CB 0.000 30.281 30.300 -0.031 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535