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 3ew2_1_F DATA FIRST_RESID 14 DATA SEQUENCE SASSSWQNQS GSTMIIQVDS FGNVSGQYVN RAQGTGcQNS PYPLTGRVNG DATA SEQUENCE TFIAFSVGWN NSTENcNSAT GWTGYAQVNX NNTEIVTSWN LAYEGGSGPA DATA SEQUENCE IEQGQDTFQY VPTTENKSLX K 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.610 174.600 0.016 0.000 1.055 14 S CA 0.000 58.203 58.200 0.006 0.000 1.107 14 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 15 A N 1.882 124.716 122.820 0.023 0.000 2.273 15 A HA 0.755 5.074 4.320 -0.003 0.000 0.320 15 A C -0.137 177.481 177.584 0.056 0.000 1.358 15 A CA -0.144 51.913 52.037 0.035 0.000 0.910 15 A CB 0.670 19.690 19.000 0.035 0.000 1.159 15 A HN 0.428 nan 8.150 nan 0.000 0.526 16 S N 2.237 117.962 115.700 0.041 0.000 2.481 16 S HA 0.413 4.881 4.470 -0.003 0.000 0.282 16 S C 0.554 175.188 174.600 0.057 0.000 1.243 16 S CA 0.526 58.751 58.200 0.041 0.000 1.078 16 S CB -0.389 62.821 63.200 0.017 0.000 0.916 16 S HN 1.468 nan 8.310 nan 0.000 0.495 17 S N 3.575 119.334 115.700 0.099 0.000 2.588 17 S HA 0.775 5.243 4.470 -0.003 0.000 0.275 17 S C -0.864 173.745 174.600 0.014 0.000 1.130 17 S CA -0.810 57.448 58.200 0.097 0.000 0.855 17 S CB 1.907 65.249 63.200 0.237 0.000 1.116 17 S HN 0.466 nan 8.310 nan 0.000 0.472 18 S N 0.654 116.152 115.700 -0.336 0.000 2.513 18 S HA 0.782 5.250 4.470 -0.003 0.000 0.299 18 S C -1.838 172.313 174.600 -0.749 0.000 1.087 18 S CA -0.620 57.360 58.200 -0.368 0.000 1.012 18 S CB 0.559 63.586 63.200 -0.290 0.000 1.044 18 S HN 0.712 nan 8.310 nan 0.000 0.485 19 W N 1.382 122.630 121.300 -0.087 0.000 3.211 19 W HA 0.527 5.186 4.660 -0.003 0.000 0.335 19 W C -0.473 176.117 176.519 0.118 0.000 1.113 19 W CA -0.573 56.786 57.345 0.023 0.000 1.235 19 W CB 1.220 30.664 29.460 -0.026 0.000 1.365 19 W HN 0.509 nan 8.180 nan 0.000 0.476 20 Q N 3.378 123.372 119.800 0.322 0.000 2.330 20 Q HA 0.357 4.695 4.340 -0.003 0.000 0.269 20 Q C -0.294 175.794 176.000 0.147 0.000 1.022 20 Q CA -0.697 55.231 55.803 0.208 0.000 0.796 20 Q CB 1.407 30.175 28.738 0.051 0.000 1.271 20 Q HN 0.512 nan 8.270 nan 0.000 0.450 21 N N 2.309 120.987 118.700 -0.038 0.000 2.495 21 N HA -0.008 4.730 4.740 -0.003 0.000 0.280 21 N C 0.850 176.281 175.510 -0.133 0.000 1.168 21 N CA -0.355 52.495 53.050 -0.334 0.000 0.978 21 N CB 0.850 38.727 38.487 -1.017 0.000 1.191 21 N HN 0.705 nan 8.380 nan 0.000 0.497 22 Q N 0.323 120.062 119.800 -0.102 0.000 2.290 22 Q HA -0.170 4.168 4.340 -0.003 0.000 0.211 22 Q C 0.390 176.383 176.000 -0.011 0.000 0.991 22 Q CA 1.956 57.742 55.803 -0.027 0.000 0.893 22 Q CB -1.149 27.590 28.738 0.001 0.000 0.913 22 Q HN 0.597 nan 8.270 nan 0.000 0.428 23 S N -0.154 115.537 115.700 -0.015 0.000 2.650 23 S HA 0.332 4.800 4.470 -0.003 0.000 0.219 23 S C 1.233 175.837 174.600 0.006 0.000 0.960 23 S CA 0.642 58.847 58.200 0.008 0.000 0.925 23 S CB -0.106 63.111 63.200 0.028 0.000 0.775 23 S HN 0.819 nan 8.310 nan 0.000 0.525 24 G N 1.059 109.857 108.800 -0.004 0.000 2.320 24 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.242 24 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.242 24 G C 0.397 175.300 174.900 0.004 0.000 1.033 24 G CA 0.255 45.355 45.100 0.000 0.000 0.620 24 G HN 0.516 nan 8.290 nan 0.000 0.517 25 S N 0.681 116.393 115.700 0.021 0.000 2.554 25 S HA 0.460 4.928 4.470 -0.003 0.000 0.290 25 S C 0.341 174.930 174.600 -0.017 0.000 1.309 25 S CA 1.299 59.515 58.200 0.027 0.000 1.047 25 S CB 1.166 64.462 63.200 0.160 0.000 0.828 25 S HN 0.730 nan 8.310 nan 0.000 0.509 26 T N 2.759 117.218 114.554 -0.159 0.000 2.909 26 T HA 0.654 5.003 4.350 -0.003 0.000 0.299 26 T C -0.827 173.640 174.700 -0.388 0.000 1.073 26 T CA -0.754 61.261 62.100 -0.142 0.000 0.999 26 T CB 0.899 69.714 68.868 -0.087 0.000 1.098 26 T HN 0.683 nan 8.240 nan 0.000 0.477 27 M N 3.371 122.817 119.600 -0.257 0.000 2.531 27 M HA 0.750 5.229 4.480 -0.003 0.000 0.286 27 M C -2.067 174.171 176.300 -0.103 0.000 1.232 27 M CA -0.817 54.293 55.300 -0.316 0.000 0.877 27 M CB 2.042 34.339 32.600 -0.506 0.000 1.726 27 M HN 0.454 nan 8.290 nan 0.000 0.463 28 I N 4.138 124.651 120.570 -0.096 0.000 2.465 28 I HA 0.584 4.752 4.170 -0.003 0.000 0.291 28 I C -0.691 175.397 176.117 -0.048 0.000 1.014 28 I CA -0.818 60.466 61.300 -0.028 0.000 1.093 28 I CB 2.081 40.057 38.000 -0.041 0.000 1.267 28 I HN 0.779 nan 8.210 nan 0.000 0.431 29 I N 2.559 123.139 120.570 0.016 0.000 2.828 29 I HA 0.681 4.849 4.170 -0.003 0.000 0.302 29 I C -1.334 174.792 176.117 0.015 0.000 1.101 29 I CA -0.751 60.523 61.300 -0.043 0.000 1.031 29 I CB 2.186 40.093 38.000 -0.155 0.000 1.231 29 I HN 0.531 nan 8.210 nan 0.000 0.427 30 Q N 3.136 122.931 119.800 -0.009 0.000 2.394 30 Q HA 0.725 5.063 4.340 -0.003 0.000 0.273 30 Q C -1.515 174.492 176.000 0.011 0.000 1.089 30 Q CA -0.998 54.814 55.803 0.015 0.000 0.812 30 Q CB 3.513 32.260 28.738 0.015 0.000 1.353 30 Q HN 0.589 nan 8.270 nan 0.000 0.438 31 V N 1.849 121.778 119.914 0.025 0.000 2.380 31 V HA 0.189 4.307 4.120 -0.003 0.000 0.286 31 V C -0.881 175.244 176.094 0.051 0.000 1.015 31 V CA -1.043 61.274 62.300 0.029 0.000 0.834 31 V CB 1.299 33.129 31.823 0.012 0.000 1.009 31 V HN 0.835 nan 8.190 nan 0.000 0.428 32 D N 2.995 123.460 120.400 0.109 0.000 2.425 32 D HA 0.003 4.641 4.640 -0.003 0.000 0.247 32 D C 1.106 177.481 176.300 0.124 0.000 1.147 32 D CA 0.044 54.173 54.000 0.215 0.000 0.879 32 D CB 1.787 42.804 40.800 0.363 0.000 1.179 32 D HN 0.359 nan 8.370 nan 0.000 0.456 33 S N 1.708 117.269 115.700 -0.231 0.000 2.723 33 S HA -0.013 4.455 4.470 -0.003 0.000 0.231 33 S C 0.437 174.628 174.600 -0.680 0.000 0.967 33 S CA -0.203 57.702 58.200 -0.492 0.000 0.958 33 S CB -0.861 62.028 63.200 -0.518 0.000 0.778 33 S HN 0.490 nan 8.310 nan 0.000 0.537 34 F N -0.213 119.745 119.950 0.014 0.000 2.653 34 F HA 0.437 4.962 4.527 -0.003 0.000 0.304 34 F C 1.769 177.581 175.800 0.019 0.000 1.092 34 F CA -0.022 57.988 58.000 0.015 0.000 1.279 34 F CB 0.125 39.132 39.000 0.013 0.000 1.044 34 F HN 0.226 nan 8.300 nan 0.000 0.564 35 G N 0.748 109.634 108.800 0.144 0.000 2.179 35 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.220 35 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.220 35 G C -0.137 174.823 174.900 0.101 0.000 0.990 35 G CA -0.398 44.761 45.100 0.098 0.000 0.646 35 G HN 0.375 nan 8.290 nan 0.000 0.517 36 N N 0.225 119.002 118.700 0.128 0.000 2.497 36 N HA 0.472 5.210 4.740 -0.003 0.000 0.271 36 N C 0.058 175.606 175.510 0.064 0.000 1.142 36 N CA 0.104 53.208 53.050 0.090 0.000 0.965 36 N CB 1.126 39.664 38.487 0.086 0.000 1.077 36 N HN 0.201 nan 8.380 nan 0.000 0.462 37 V N 2.588 122.527 119.914 0.042 0.000 2.417 37 V HA 0.537 4.656 4.120 -0.003 0.000 0.291 37 V C -0.223 175.868 176.094 -0.004 0.000 1.024 37 V CA -0.692 61.612 62.300 0.006 0.000 0.861 37 V CB 0.993 32.810 31.823 -0.011 0.000 0.985 37 V HN 0.852 nan 8.190 nan 0.000 0.436 38 S N 2.862 118.550 115.700 -0.020 0.000 2.599 38 S HA 1.036 5.504 4.470 -0.003 0.000 0.294 38 S C -0.152 174.416 174.600 -0.054 0.000 1.094 38 S CA -0.089 58.095 58.200 -0.026 0.000 0.931 38 S CB 2.499 65.696 63.200 -0.005 0.000 1.093 38 S HN 1.410 nan 8.310 nan 0.000 0.488 39 G N 0.364 109.130 108.800 -0.056 0.000 2.364 39 G HA2 0.515 4.473 3.960 -0.003 0.000 0.286 39 G HA3 0.515 4.473 3.960 -0.003 0.000 0.286 39 G C -2.388 172.486 174.900 -0.043 0.000 1.241 39 G CA -0.642 44.418 45.100 -0.066 0.000 0.887 39 G HN 0.675 nan 8.290 nan 0.000 0.484 40 Q N -0.639 119.136 119.800 -0.042 0.000 2.289 40 Q HA 0.394 4.732 4.340 -0.003 0.000 0.270 40 Q C -2.129 173.893 176.000 0.036 0.000 1.038 40 Q CA -0.553 55.256 55.803 0.010 0.000 0.812 40 Q CB 2.919 31.656 28.738 -0.002 0.000 1.300 40 Q HN 0.600 nan 8.270 nan 0.000 0.427 41 Y N 1.533 121.839 120.300 0.009 0.000 2.328 41 Y HA 0.428 4.977 4.550 -0.003 0.000 0.337 41 Y C -0.616 175.422 175.900 0.230 0.000 0.966 41 Y CA -0.619 57.518 58.100 0.062 0.000 1.136 41 Y CB 1.168 39.636 38.460 0.014 0.000 1.170 41 Y HN 0.321 nan 8.280 nan 0.000 0.470 42 V N 5.944 125.826 119.914 -0.052 0.000 2.350 42 V HA 0.214 4.332 4.120 -0.003 0.000 0.276 42 V C -0.434 175.723 176.094 0.104 0.000 1.028 42 V CA -0.896 61.475 62.300 0.117 0.000 0.860 42 V CB 1.119 32.967 31.823 0.041 0.000 0.990 42 V HN 0.741 nan 8.190 nan 0.000 0.453 43 N N 4.511 123.443 118.700 0.387 0.000 2.422 43 N HA 0.378 5.116 4.740 -0.003 0.000 0.266 43 N C 0.248 175.841 175.510 0.139 0.000 1.007 43 N CA -0.506 52.739 53.050 0.326 0.000 0.941 43 N CB 0.871 39.547 38.487 0.315 0.000 1.115 43 N HN 0.567 nan 8.380 nan 0.000 0.492 44 R N 2.102 122.654 120.500 0.086 0.000 2.659 44 R HA 0.400 4.738 4.340 -0.003 0.000 0.418 44 R C -0.488 175.822 176.300 0.016 0.000 1.076 44 R CA -0.543 55.580 56.100 0.039 0.000 1.093 44 R CB 0.727 31.044 30.300 0.028 0.000 1.400 44 R HN 0.421 nan 8.270 nan 0.000 0.583 45 A N 1.437 124.260 122.820 0.006 0.000 2.362 45 A HA 0.127 4.445 4.320 -0.003 0.000 0.276 45 A C 0.099 177.661 177.584 -0.037 0.000 1.153 45 A CA -0.282 51.748 52.037 -0.012 0.000 0.813 45 A CB 0.485 19.473 19.000 -0.020 0.000 1.081 45 A HN 0.292 nan 8.150 nan 0.000 0.507 46 Q N 1.137 120.924 119.800 -0.022 0.000 2.304 46 Q HA 0.253 4.591 4.340 -0.003 0.000 0.301 46 Q C 1.239 177.212 176.000 -0.046 0.000 1.063 46 Q CA 1.646 57.433 55.803 -0.027 0.000 0.947 46 Q CB 0.217 28.947 28.738 -0.014 0.000 1.201 46 Q HN 1.744 nan 8.270 nan 0.000 0.389 47 G N 2.647 111.415 108.800 -0.054 0.000 2.159 47 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.256 47 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.256 47 G C 0.068 174.902 174.900 -0.110 0.000 0.977 47 G CA 0.517 45.577 45.100 -0.068 0.000 0.652 47 G HN 0.774 nan 8.290 nan 0.000 0.531 48 T N -0.864 113.609 114.554 -0.134 0.000 2.867 48 T HA 0.724 5.072 4.350 -0.003 0.000 0.282 48 T C 1.080 175.665 174.700 -0.193 0.000 1.000 48 T CA 0.227 62.199 62.100 -0.213 0.000 1.042 48 T CB 2.249 70.947 68.868 -0.284 0.000 0.973 48 T HN 1.272 nan 8.240 nan 0.000 0.465 49 G N -0.347 108.318 108.800 -0.226 0.000 2.570 49 G HA2 0.340 4.298 3.960 -0.003 0.000 0.276 49 G HA3 0.340 4.298 3.960 -0.003 0.000 0.276 49 G C 0.236 175.012 174.900 -0.207 0.000 1.346 49 G CA -0.485 44.511 45.100 -0.172 0.000 1.034 49 G HN 1.359 nan 8.290 nan 0.000 0.512 50 c N -0.000 118.552 118.600 -0.079 0.000 3.727 50 c HA -0.099 4.470 4.570 -0.003 0.000 0.293 50 c C 0.660 174.808 174.090 0.097 0.000 1.339 50 c CA 0.281 56.639 56.329 0.048 0.000 2.150 50 c CB -2.672 39.752 42.510 -0.143 0.000 1.383 50 c HN 0.669 nan 8.230 nan 0.000 0.614 51 Q N 0.438 120.297 119.800 0.098 0.000 2.215 51 Q HA 0.359 4.697 4.340 -0.003 0.000 0.256 51 Q C 0.909 176.996 176.000 0.146 0.000 0.972 51 Q CA -0.616 55.247 55.803 0.099 0.000 0.889 51 Q CB 0.760 29.517 28.738 0.032 0.000 1.281 51 Q HN 0.550 nan 8.270 nan 0.000 0.456 52 N N -0.150 118.629 118.700 0.132 0.000 2.713 52 N HA -0.171 4.567 4.740 -0.003 0.000 0.251 52 N C -0.755 174.817 175.510 0.103 0.000 1.117 52 N CA 1.545 54.654 53.050 0.099 0.000 0.770 52 N CB -1.243 37.278 38.487 0.057 0.000 1.137 52 N HN 0.694 nan 8.380 nan 0.000 0.566 53 S N -1.376 114.425 115.700 0.168 0.000 2.536 53 S HA 0.724 5.192 4.470 -0.003 0.000 0.287 53 S C -3.075 171.545 174.600 0.033 0.000 1.101 53 S CA -1.357 56.877 58.200 0.057 0.000 0.950 53 S CB 3.749 66.935 63.200 -0.024 0.000 1.056 53 S HN -0.096 nan 8.310 nan 0.000 0.481 54 P HA 0.319 nan 4.420 nan 0.000 0.280 54 P C -1.538 175.656 177.300 -0.176 0.000 1.244 54 P CA -0.201 62.897 63.100 -0.004 0.000 0.784 54 P CB 0.024 31.712 31.700 -0.020 0.000 0.913 55 Y N 3.396 123.775 120.300 0.130 0.000 2.377 55 Y HA 0.386 4.934 4.550 -0.003 0.000 0.339 55 Y C -1.843 174.057 175.900 0.001 0.000 1.011 55 Y CA -2.649 55.488 58.100 0.061 0.000 1.093 55 Y CB 1.127 39.600 38.460 0.022 0.000 1.201 55 Y HN 0.286 nan 8.280 nan 0.000 0.455 56 P HA 0.064 nan 4.420 nan 0.000 0.268 56 P C -0.877 176.432 177.300 0.015 0.000 1.205 56 P CA -0.004 63.117 63.100 0.035 0.000 0.771 56 P CB 0.697 32.408 31.700 0.019 0.000 0.858 57 L N 2.192 123.414 121.223 -0.000 0.000 2.362 57 L HA 0.781 5.119 4.340 -0.003 0.000 0.271 57 L C -0.753 176.115 176.870 -0.003 0.000 1.002 57 L CA -0.294 54.538 54.840 -0.013 0.000 0.818 57 L CB 2.348 44.364 42.059 -0.071 0.000 1.298 57 L HN 0.279 nan 8.230 nan 0.000 0.420 58 T N 2.636 117.214 114.554 0.041 0.000 2.903 58 T HA 0.893 5.241 4.350 -0.003 0.000 0.299 58 T C -0.476 174.292 174.700 0.113 0.000 1.093 58 T CA 0.101 62.231 62.100 0.049 0.000 1.002 58 T CB 1.741 70.632 68.868 0.037 0.000 1.127 58 T HN 1.064 nan 8.240 nan 0.000 0.488 59 G N 2.362 111.221 108.800 0.098 0.000 2.561 59 G HA2 0.660 4.619 3.960 -0.003 0.000 0.310 59 G HA3 0.660 4.619 3.960 -0.003 0.000 0.310 59 G C -2.071 172.887 174.900 0.097 0.000 1.292 59 G CA -0.772 44.412 45.100 0.140 0.000 0.811 59 G HN 0.676 nan 8.290 nan 0.000 0.482 60 R N -0.356 120.208 120.500 0.107 0.000 2.621 60 R HA 0.671 5.009 4.340 -0.003 0.000 0.284 60 R C -0.528 175.828 176.300 0.095 0.000 0.998 60 R CA -0.635 55.518 56.100 0.089 0.000 0.895 60 R CB 1.385 31.734 30.300 0.082 0.000 1.195 60 R HN 1.114 nan 8.270 nan 0.000 0.450 61 V N -0.340 119.621 119.914 0.078 0.000 2.919 61 V HA 0.734 4.853 4.120 -0.003 0.000 0.316 61 V C -0.514 175.633 176.094 0.088 0.000 1.077 61 V CA -0.801 61.545 62.300 0.078 0.000 0.977 61 V CB 2.276 34.120 31.823 0.034 0.000 1.039 61 V HN 0.766 nan 8.190 nan 0.000 0.441 62 N N 1.576 120.346 118.700 0.118 0.000 2.629 62 N HA 0.560 5.298 4.740 -0.003 0.000 0.277 62 N C 0.193 175.802 175.510 0.165 0.000 1.188 62 N CA 0.911 54.040 53.050 0.131 0.000 0.835 62 N CB 1.413 39.987 38.487 0.145 0.000 1.420 62 N HN 1.656 nan 8.380 nan 0.000 0.542 63 G N 2.481 111.333 108.800 0.086 0.000 2.601 63 G HA2 -0.379 3.579 3.960 -0.003 0.000 0.306 63 G HA3 -0.379 3.579 3.960 -0.003 0.000 0.306 63 G C 0.687 175.566 174.900 -0.035 0.000 1.172 63 G CA 1.131 46.256 45.100 0.041 0.000 0.966 63 G HN 1.122 nan 8.290 nan 0.000 0.542 64 T N -1.464 112.986 114.554 -0.173 0.000 3.092 64 T HA 0.616 4.964 4.350 -0.003 0.000 0.258 64 T C 0.424 174.850 174.700 -0.456 0.000 1.031 64 T CA 0.234 62.142 62.100 -0.320 0.000 0.925 64 T CB -0.008 68.609 68.868 -0.418 0.000 1.036 64 T HN 0.434 nan 8.240 nan 0.000 0.544 65 F N 1.299 121.296 119.950 0.079 0.000 2.421 65 F HA 0.701 5.227 4.527 -0.003 0.000 0.337 65 F C -0.036 175.807 175.800 0.072 0.000 1.105 65 F CA -1.689 56.371 58.000 0.100 0.000 1.049 65 F CB 1.352 40.403 39.000 0.086 0.000 1.139 65 F HN 0.034 nan 8.300 nan 0.000 0.479 66 I N 2.032 122.750 120.570 0.247 0.000 2.647 66 I HA 0.810 4.979 4.170 -0.003 0.000 0.295 66 I C -1.452 174.771 176.117 0.178 0.000 1.078 66 I CA -0.580 60.824 61.300 0.173 0.000 1.048 66 I CB 1.604 39.669 38.000 0.108 0.000 1.239 66 I HN 0.687 nan 8.210 nan 0.000 0.421 67 A N 6.762 129.677 122.820 0.160 0.000 2.393 67 A HA 0.867 5.185 4.320 -0.003 0.000 0.306 67 A C -1.363 176.322 177.584 0.170 0.000 1.050 67 A CA -0.400 51.695 52.037 0.096 0.000 0.724 67 A CB 1.028 20.072 19.000 0.073 0.000 1.248 67 A HN 0.716 nan 8.150 nan 0.000 0.424 68 F N -0.402 119.608 119.950 0.101 0.000 2.645 68 F HA 0.858 5.384 4.527 -0.002 0.000 0.310 68 F C -0.462 175.440 175.800 0.169 0.000 1.102 68 F CA -0.785 57.252 58.000 0.062 0.000 0.952 68 F CB 1.531 40.493 39.000 -0.063 0.000 1.326 68 F HN 0.341 nan 8.300 nan 0.000 0.456 69 S N 1.223 117.115 115.700 0.320 0.000 2.538 69 S HA 0.797 5.266 4.470 -0.003 0.000 0.288 69 S C -1.436 173.234 174.600 0.117 0.000 1.108 69 S CA -0.782 57.530 58.200 0.186 0.000 0.971 69 S CB 2.004 65.254 63.200 0.083 0.000 1.041 69 S HN 0.645 nan 8.310 nan 0.000 0.483 70 V N 1.977 121.882 119.914 -0.015 0.000 2.524 70 V HA 0.602 4.721 4.120 -0.003 0.000 0.297 70 V C 0.416 176.190 176.094 -0.533 0.000 1.035 70 V CA -0.650 61.451 62.300 -0.331 0.000 0.867 70 V CB 1.781 33.208 31.823 -0.661 0.000 1.004 70 V HN 1.021 nan 8.190 nan 0.000 0.426 71 G N 3.115 111.715 108.800 -0.334 0.000 2.349 71 G HA2 0.343 4.301 3.960 -0.003 0.000 0.281 71 G HA3 0.343 4.301 3.960 -0.003 0.000 0.281 71 G C -0.402 174.338 174.900 -0.266 0.000 1.182 71 G CA -0.376 44.580 45.100 -0.241 0.000 0.899 71 G HN 0.825 nan 8.290 nan 0.000 0.455 72 W N 2.614 123.891 121.300 -0.039 0.000 1.303 72 W HA 0.276 4.934 4.660 -0.004 0.000 0.478 72 W C 0.724 177.276 176.519 0.056 0.000 0.604 72 W CA -0.710 56.507 57.345 -0.212 0.000 2.319 72 W CB 0.060 29.345 29.460 -0.293 0.000 1.443 72 W HN 0.383 nan 8.180 nan 0.000 0.249 73 N N 2.703 121.699 118.700 0.494 0.000 2.932 73 N HA -0.012 4.726 4.740 -0.003 0.000 0.242 73 N C -1.202 174.521 175.510 0.356 0.000 1.351 73 N CA -0.303 53.006 53.050 0.432 0.000 0.785 73 N CB 0.093 38.714 38.487 0.224 0.000 1.501 73 N HN 0.160 nan 8.380 nan 0.000 0.584 74 N N -0.382 118.461 118.700 0.239 0.000 2.482 74 N HA 0.231 4.970 4.740 -0.003 0.000 0.279 74 N C 1.105 176.618 175.510 0.004 0.000 1.182 74 N CA -0.461 52.552 53.050 -0.063 0.000 0.969 74 N CB 0.387 38.614 38.487 -0.434 0.000 1.201 74 N HN 0.210 nan 8.380 nan 0.000 0.523 75 S N -1.699 113.994 115.700 -0.012 0.000 2.528 75 S HA -0.157 4.311 4.470 -0.003 0.000 0.244 75 S C 1.081 175.688 174.600 0.012 0.000 0.982 75 S CA 1.068 59.275 58.200 0.012 0.000 0.953 75 S CB -0.977 62.224 63.200 0.002 0.000 0.754 75 S HN 0.661 nan 8.310 nan 0.000 0.529 76 T N 1.189 115.733 114.554 -0.017 0.000 2.770 76 T HA 0.131 4.479 4.350 -0.003 0.000 0.258 76 T C 0.543 175.280 174.700 0.061 0.000 1.039 76 T CA 0.783 62.883 62.100 0.001 0.000 1.143 76 T CB -0.085 68.758 68.868 -0.043 0.000 0.866 76 T HN 0.559 nan 8.240 nan 0.000 0.428 77 E N 1.367 121.643 120.200 0.127 0.000 2.281 77 E HA 0.299 4.647 4.350 -0.003 0.000 0.266 77 E C -1.607 175.182 176.600 0.315 0.000 0.893 77 E CA -0.538 55.987 56.400 0.208 0.000 0.798 77 E CB 0.953 30.808 29.700 0.257 0.000 1.245 77 E HN 0.022 nan 8.360 nan 0.000 0.410 78 N N 3.382 122.210 118.700 0.212 0.000 2.426 78 N HA 0.141 4.879 4.740 -0.003 0.000 0.257 78 N C -0.602 174.997 175.510 0.148 0.000 1.002 78 N CA -0.464 52.713 53.050 0.210 0.000 0.942 78 N CB 0.757 39.336 38.487 0.153 0.000 1.112 78 N HN 0.410 nan 8.380 nan 0.000 0.499 79 c N 2.704 121.392 118.600 0.146 0.000 2.525 79 c HA 0.333 4.902 4.570 -0.003 0.000 0.313 79 c C 0.524 174.664 174.090 0.083 0.000 1.311 79 c CA -0.732 55.632 56.329 0.059 0.000 1.725 79 c CB -2.290 40.179 42.510 -0.069 0.000 1.926 79 c HN 0.731 nan 8.230 nan 0.000 0.595 80 N N 2.867 121.637 118.700 0.116 0.000 2.676 80 N HA -0.181 4.557 4.740 -0.003 0.000 0.290 80 N C -0.262 175.335 175.510 0.145 0.000 1.109 80 N CA 1.684 54.805 53.050 0.117 0.000 0.779 80 N CB -0.386 38.156 38.487 0.091 0.000 0.947 80 N HN 0.887 nan 8.380 nan 0.000 0.566 81 S N -1.491 114.321 115.700 0.187 0.000 2.712 81 S HA 0.670 5.139 4.470 -0.003 0.000 0.279 81 S C -1.378 173.419 174.600 0.330 0.000 1.025 81 S CA -0.529 57.819 58.200 0.245 0.000 0.861 81 S CB 1.464 64.808 63.200 0.239 0.000 1.091 81 S HN 0.730 nan 8.310 nan 0.000 0.457 82 A N 0.908 123.888 122.820 0.266 0.000 2.475 82 A HA 0.931 5.249 4.320 -0.003 0.000 0.301 82 A C -0.459 177.209 177.584 0.139 0.000 1.059 82 A CA -0.783 51.323 52.037 0.115 0.000 0.710 82 A CB 1.924 20.935 19.000 0.019 0.000 1.288 82 A HN 1.056 nan 8.150 nan 0.000 0.408 83 T N 0.764 115.316 114.554 -0.002 0.000 2.841 83 T HA 0.691 5.039 4.350 -0.003 0.000 0.283 83 T C 0.109 174.672 174.700 -0.229 0.000 1.000 83 T CA -0.099 61.893 62.100 -0.179 0.000 0.977 83 T CB 1.794 70.374 68.868 -0.480 0.000 0.979 83 T HN 1.173 nan 8.240 nan 0.000 0.446 84 G N 1.565 110.228 108.800 -0.229 0.000 2.470 84 G HA2 0.611 4.569 3.960 -0.003 0.000 0.320 84 G HA3 0.611 4.569 3.960 -0.003 0.000 0.320 84 G C -1.160 173.631 174.900 -0.182 0.000 1.245 84 G CA -0.663 44.375 45.100 -0.103 0.000 0.935 84 G HN 0.576 nan 8.290 nan 0.000 0.476 85 W N 0.893 121.967 121.300 -0.376 0.000 2.627 85 W HA 0.589 5.248 4.660 -0.002 0.000 0.339 85 W C -0.527 175.762 176.519 -0.384 0.000 1.058 85 W CA -0.565 56.547 57.345 -0.389 0.000 1.223 85 W CB 2.911 31.846 29.460 -0.876 0.000 1.389 85 W HN 0.379 nan 8.180 nan 0.000 0.541 86 T N 0.904 115.501 114.554 0.072 0.000 2.933 86 T HA 0.727 5.075 4.350 -0.003 0.000 0.305 86 T C -0.096 174.702 174.700 0.163 0.000 1.092 86 T CA -0.412 61.738 62.100 0.084 0.000 1.008 86 T CB 2.347 71.264 68.868 0.082 0.000 1.102 86 T HN 0.726 nan 8.240 nan 0.000 0.469 87 G N 1.170 110.098 108.800 0.214 0.000 2.435 87 G HA2 0.619 4.578 3.960 -0.003 0.000 0.296 87 G HA3 0.619 4.578 3.960 -0.003 0.000 0.296 87 G C -2.368 172.746 174.900 0.356 0.000 1.240 87 G CA -0.702 44.547 45.100 0.247 0.000 0.872 87 G HN 0.918 nan 8.290 nan 0.000 0.480 88 Y N -2.177 118.201 120.300 0.131 0.000 2.581 88 Y HA 0.833 5.381 4.550 -0.003 0.000 0.337 88 Y C -0.232 175.630 175.900 -0.064 0.000 1.108 88 Y CA -1.413 56.665 58.100 -0.036 0.000 1.033 88 Y CB 1.204 39.608 38.460 -0.093 0.000 1.318 88 Y HN 1.183 nan 8.280 nan 0.000 0.459 89 A N 2.938 125.739 122.820 -0.031 0.000 2.290 89 A HA 0.689 5.007 4.320 -0.003 0.000 0.310 89 A C -0.517 177.112 177.584 0.076 0.000 1.202 89 A CA -0.373 51.649 52.037 -0.025 0.000 0.837 89 A CB 0.669 19.634 19.000 -0.058 0.000 1.139 89 A HN 0.886 nan 8.150 nan 0.000 0.509 90 Q N 0.567 120.430 119.800 0.106 0.000 2.882 90 Q HA 0.794 5.132 4.340 -0.003 0.000 0.315 90 Q C -1.687 174.378 176.000 0.109 0.000 1.004 90 Q CA -0.995 54.884 55.803 0.127 0.000 0.777 90 Q CB 1.744 30.602 28.738 0.200 0.000 1.506 90 Q HN 0.374 nan 8.270 nan 0.000 0.489 91 V N 1.905 121.875 119.914 0.094 0.000 2.407 91 V HA 0.553 4.672 4.120 -0.003 0.000 0.291 91 V C -0.652 175.490 176.094 0.081 0.000 1.018 91 V CA -0.519 61.832 62.300 0.084 0.000 0.842 91 V CB 1.020 32.878 31.823 0.059 0.000 0.996 91 V HN 0.786 nan 8.190 nan 0.000 0.426 95 N N 0.411 119.151 118.700 0.066 0.000 2.432 95 N HA 0.315 5.053 4.740 -0.003 0.000 0.292 95 N C -0.985 174.592 175.510 0.111 0.000 1.193 95 N CA 0.153 53.252 53.050 0.083 0.000 0.878 95 N CB 0.756 39.308 38.487 0.109 0.000 1.252 95 N HN 0.090 nan 8.380 nan 0.000 0.520 96 T N 0.622 115.240 114.554 0.105 0.000 2.928 96 T HA 0.116 4.464 4.350 -0.003 0.000 0.305 96 T C 0.096 174.998 174.700 0.337 0.000 1.035 96 T CA 0.139 62.337 62.100 0.162 0.000 1.145 96 T CB 0.081 68.999 68.868 0.083 0.000 0.963 96 T HN 0.594 nan 8.240 nan 0.000 0.545 97 E N 2.383 122.783 120.200 0.334 0.000 2.356 97 E HA 0.437 4.785 4.350 -0.003 0.000 0.275 97 E C -1.435 175.296 176.600 0.217 0.000 0.904 97 E CA -0.791 55.818 56.400 0.348 0.000 0.757 97 E CB 1.528 31.356 29.700 0.213 0.000 1.232 97 E HN 0.528 nan 8.360 nan 0.000 0.442 98 I N 3.529 124.217 120.570 0.197 0.000 2.355 98 I HA 0.278 4.446 4.170 -0.003 0.000 0.288 98 I C -0.472 175.670 176.117 0.042 0.000 0.999 98 I CA -1.072 60.230 61.300 0.004 0.000 1.163 98 I CB 1.632 39.540 38.000 -0.153 0.000 1.316 98 I HN 0.261 nan 8.210 nan 0.000 0.454 99 V N 4.977 124.744 119.914 -0.246 0.000 2.407 99 V HA 0.571 4.690 4.120 -0.003 0.000 0.278 99 V C 0.382 176.330 176.094 -0.243 0.000 1.037 99 V CA -0.296 61.831 62.300 -0.288 0.000 0.900 99 V CB 1.276 32.790 31.823 -0.516 0.000 0.983 99 V HN 0.904 nan 8.190 nan 0.000 0.459 100 T N 1.254 115.850 114.554 0.071 0.000 2.864 100 T HA 0.727 5.076 4.350 -0.003 0.000 0.299 100 T C -0.560 174.275 174.700 0.226 0.000 1.166 100 T CA -0.653 61.575 62.100 0.214 0.000 1.007 100 T CB 2.183 71.329 68.868 0.463 0.000 1.219 100 T HN 0.525 nan 8.240 nan 0.000 0.506 101 S N 1.206 117.020 115.700 0.189 0.000 2.568 101 S HA 0.869 5.337 4.470 -0.003 0.000 0.293 101 S C -1.168 173.480 174.600 0.080 0.000 1.089 101 S CA -1.018 57.212 58.200 0.050 0.000 0.945 101 S CB 1.116 64.301 63.200 -0.024 0.000 1.077 101 S HN 0.899 nan 8.310 nan 0.000 0.485 102 W N 0.628 121.855 121.300 -0.122 0.000 3.083 102 W HA 0.597 5.255 4.660 -0.003 0.000 0.333 102 W C -1.713 174.651 176.519 -0.259 0.000 1.217 102 W CA -0.750 56.395 57.345 -0.333 0.000 1.170 102 W CB 0.975 29.965 29.460 -0.783 0.000 1.437 102 W HN 0.415 nan 8.180 nan 0.000 0.557 103 N N 2.483 121.234 118.700 0.086 0.000 2.346 103 N HA 0.363 5.101 4.740 -0.003 0.000 0.289 103 N C -1.698 173.905 175.510 0.156 0.000 1.027 103 N CA -0.568 52.538 53.050 0.093 0.000 0.864 103 N CB 2.789 41.272 38.487 -0.007 0.000 1.370 103 N HN 0.418 nan 8.380 nan 0.000 0.481 104 L N 2.253 123.654 121.223 0.297 0.000 2.262 104 L HA 0.633 4.971 4.340 -0.003 0.000 0.288 104 L C -0.406 176.621 176.870 0.260 0.000 1.035 104 L CA -0.842 54.143 54.840 0.242 0.000 0.820 104 L CB 0.646 42.865 42.059 0.266 0.000 1.204 104 L HN 0.585 nan 8.230 nan 0.000 0.424 105 A N 6.105 129.028 122.820 0.172 0.000 2.260 105 A HA 0.624 4.943 4.320 -0.003 0.000 0.312 105 A C -1.202 176.475 177.584 0.156 0.000 1.321 105 A CA -0.341 51.748 52.037 0.087 0.000 0.928 105 A CB -0.220 18.801 19.000 0.035 0.000 1.158 105 A HN 0.797 nan 8.150 nan 0.000 0.542 106 Y N -0.490 119.825 120.300 0.025 0.000 2.581 106 Y HA 0.703 5.252 4.550 -0.002 0.000 0.345 106 Y C -0.203 175.704 175.900 0.012 0.000 1.036 106 Y CA -1.621 56.490 58.100 0.019 0.000 1.042 106 Y CB 1.008 39.467 38.460 -0.002 0.000 1.289 106 Y HN 0.514 nan 8.280 nan 0.000 0.471 107 E N 1.691 122.011 120.200 0.201 0.000 2.059 107 E HA 0.346 4.694 4.350 -0.003 0.000 0.262 107 E C 0.312 177.066 176.600 0.257 0.000 1.230 107 E CA 0.420 56.899 56.400 0.132 0.000 0.951 107 E CB -0.161 29.605 29.700 0.111 0.000 1.038 107 E HN 0.917 nan 8.360 nan 0.000 0.425 108 G N 2.376 111.237 108.800 0.102 0.000 2.616 108 G HA2 0.285 4.243 3.960 -0.003 0.000 0.268 108 G HA3 0.285 4.243 3.960 -0.003 0.000 0.268 108 G C 1.041 175.997 174.900 0.093 0.000 1.213 108 G CA -0.336 44.866 45.100 0.169 0.000 0.926 108 G HN 0.628 nan 8.290 nan 0.000 0.523 109 G N -0.733 108.119 108.800 0.085 0.000 2.469 109 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.220 109 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.220 109 G C 1.064 175.980 174.900 0.028 0.000 1.136 109 G CA 1.216 46.346 45.100 0.050 0.000 0.759 109 G HN 0.594 nan 8.290 nan 0.000 0.562 110 S N 0.629 116.338 115.700 0.015 0.000 2.790 110 S HA 0.546 5.014 4.470 -0.003 0.000 0.202 110 S C 0.806 175.397 174.600 -0.016 0.000 1.383 110 S CA 0.222 58.422 58.200 -0.000 0.000 1.026 110 S CB -0.032 63.165 63.200 -0.005 0.000 1.253 110 S HN 1.084 nan 8.310 nan 0.000 0.489 111 G N 4.750 113.544 108.800 -0.009 0.000 2.569 111 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.259 111 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.259 111 G C -3.025 171.843 174.900 -0.054 0.000 1.263 111 G CA -1.116 43.972 45.100 -0.021 0.000 0.928 111 G HN 0.438 nan 8.290 nan 0.000 0.572 112 P HA 0.478 nan 4.420 nan 0.000 0.264 112 P C 0.214 177.394 177.300 -0.199 0.000 1.229 112 P CA 1.064 64.095 63.100 -0.115 0.000 0.780 112 P CB 0.702 32.359 31.700 -0.072 0.000 0.808 113 A N 4.329 126.918 122.820 -0.385 0.000 2.624 113 A HA 0.894 5.212 4.320 -0.003 0.000 0.267 113 A C -0.553 176.764 177.584 -0.446 0.000 1.282 113 A CA -0.652 51.079 52.037 -0.509 0.000 0.934 113 A CB 0.876 19.321 19.000 -0.925 0.000 1.510 113 A HN 0.441 nan 8.150 nan 0.000 0.477 114 I N -0.083 120.270 120.570 -0.363 0.000 2.710 114 I HA 0.186 4.354 4.170 -0.003 0.000 0.283 114 I C -0.814 175.298 176.117 -0.008 0.000 1.355 114 I CA -0.056 61.161 61.300 -0.138 0.000 1.094 114 I CB 1.784 39.736 38.000 -0.080 0.000 1.365 114 I HN 0.832 nan 8.210 nan 0.000 0.435 115 E N 5.631 125.939 120.200 0.180 0.000 2.248 115 E HA 0.515 4.864 4.350 -0.003 0.000 0.272 115 E C -1.058 175.549 176.600 0.012 0.000 1.008 115 E CA -0.435 56.074 56.400 0.181 0.000 0.856 115 E CB 1.539 31.464 29.700 0.375 0.000 1.120 115 E HN 0.483 nan 8.360 nan 0.000 0.397 116 Q N 0.768 120.446 119.800 -0.204 0.000 2.297 116 Q HA 0.725 5.063 4.340 -0.003 0.000 0.268 116 Q C -0.535 174.858 176.000 -1.011 0.000 1.045 116 Q CA -1.021 54.483 55.803 -0.498 0.000 0.861 116 Q CB 2.328 30.873 28.738 -0.322 0.000 1.344 116 Q HN 0.689 nan 8.270 nan 0.000 0.452 117 G N 0.554 108.379 108.800 -1.625 0.000 2.495 117 G HA2 0.426 4.384 3.960 -0.003 0.000 0.294 117 G HA3 0.426 4.384 3.960 -0.003 0.000 0.294 117 G C -2.158 171.950 174.900 -1.321 0.000 1.397 117 G CA -0.617 43.490 45.100 -1.655 0.000 0.790 117 G HN 0.458 nan 8.290 nan 0.000 0.486 118 Q N 0.200 119.679 119.800 -0.534 0.000 2.305 118 Q HA 0.654 4.992 4.340 -0.003 0.000 0.271 118 Q C -1.795 174.394 176.000 0.315 0.000 1.046 118 Q CA -0.682 55.069 55.803 -0.086 0.000 0.798 118 Q CB 2.340 31.051 28.738 -0.045 0.000 1.286 118 Q HN 0.324 nan 8.270 nan 0.000 0.435 119 D N 2.072 122.789 120.400 0.528 0.000 2.228 119 D HA 0.610 5.248 4.640 -0.003 0.000 0.247 119 D C -0.738 175.653 176.300 0.151 0.000 0.995 119 D CA -0.310 53.891 54.000 0.335 0.000 0.903 119 D CB 1.981 43.016 40.800 0.391 0.000 1.205 119 D HN 0.669 nan 8.370 nan 0.000 0.459 120 T N 1.376 115.903 114.554 -0.046 0.000 2.890 120 T HA 0.397 4.745 4.350 -0.003 0.000 0.295 120 T C -0.431 174.230 174.700 -0.065 0.000 0.993 120 T CA -0.522 61.588 62.100 0.017 0.000 0.979 120 T CB 0.205 69.099 68.868 0.044 0.000 0.967 120 T HN 0.063 nan 8.240 nan 0.000 0.441 121 F N 2.281 122.331 119.950 0.168 0.000 2.408 121 F HA 0.437 4.962 4.527 -0.003 0.000 0.344 121 F C 0.900 176.880 175.800 0.299 0.000 1.112 121 F CA -0.821 57.314 58.000 0.224 0.000 1.096 121 F CB 1.296 40.430 39.000 0.222 0.000 1.129 121 F HN 0.214 nan 8.300 nan 0.000 0.486 122 Q N 2.910 122.961 119.800 0.419 0.000 2.307 122 Q HA 0.117 4.455 4.340 -0.003 0.000 0.262 122 Q C -1.043 175.104 176.000 0.245 0.000 0.961 122 Q CA -0.947 55.044 55.803 0.314 0.000 0.882 122 Q CB 1.986 30.812 28.738 0.146 0.000 1.264 122 Q HN 0.674 nan 8.270 nan 0.000 0.446 123 Y N 2.896 123.201 120.300 0.009 0.000 2.677 123 Y HA 0.043 4.591 4.550 -0.003 0.000 0.335 123 Y C -0.604 175.068 175.900 -0.381 0.000 1.162 123 Y CA 0.127 57.867 58.100 -0.600 0.000 1.483 123 Y CB 0.353 38.351 38.460 -0.771 0.000 1.209 123 Y HN 0.283 nan 8.280 nan 0.000 0.528 124 V N 10.523 129.841 119.914 -0.993 0.000 2.353 124 V HA 0.254 4.372 4.120 -0.003 0.000 0.264 124 V C -2.044 173.397 176.094 -1.089 0.000 1.049 124 V CA -1.730 60.117 62.300 -0.757 0.000 0.896 124 V CB 0.594 32.158 31.823 -0.432 0.000 1.025 124 V HN 0.712 nan 8.190 nan 0.000 0.475 125 P HA 0.195 nan 4.420 nan 0.000 0.285 125 P C 0.071 177.177 177.300 -0.324 0.000 1.259 125 P CA -0.227 62.511 63.100 -0.602 0.000 0.794 125 P CB 0.688 32.244 31.700 -0.239 0.000 0.940 126 T N 1.962 116.374 114.554 -0.237 0.000 2.866 126 T HA 0.021 4.369 4.350 -0.003 0.000 0.293 126 T C 0.133 174.764 174.700 -0.116 0.000 1.005 126 T CA 0.398 62.402 62.100 -0.160 0.000 1.162 126 T CB -0.771 68.031 68.868 -0.110 0.000 0.968 126 T HN 0.285 nan 8.240 nan 0.000 0.530 127 T N 4.831 119.321 114.554 -0.107 0.000 2.884 127 T HA 0.216 4.564 4.350 -0.003 0.000 0.298 127 T C 0.074 174.738 174.700 -0.059 0.000 0.998 127 T CA -0.287 61.767 62.100 -0.078 0.000 1.124 127 T CB 0.768 69.592 68.868 -0.073 0.000 0.931 127 T HN 0.697 nan 8.240 nan 0.000 0.531 128 E N 3.324 123.495 120.200 -0.047 0.000 2.055 128 E HA 0.250 4.598 4.350 -0.003 0.000 0.274 128 E C -0.240 176.340 176.600 -0.033 0.000 0.949 128 E CA -0.366 56.012 56.400 -0.037 0.000 0.775 128 E CB 0.247 29.928 29.700 -0.031 0.000 1.097 128 E HN 0.447 nan 8.360 nan 0.000 0.404 129 N N 2.901 121.582 118.700 -0.032 0.000 2.459 129 N HA 0.224 4.962 4.740 -0.003 0.000 0.288 129 N C -0.722 174.775 175.510 -0.023 0.000 1.186 129 N CA -0.524 52.510 53.050 -0.028 0.000 0.917 129 N CB 1.061 39.530 38.487 -0.030 0.000 1.219 129 N HN 0.425 nan 8.380 nan 0.000 0.525 130 K N 0.271 120.659 120.400 -0.020 0.000 2.154 130 K HA 0.270 4.588 4.320 -0.003 0.000 0.264 130 K C 0.385 176.975 176.600 -0.016 0.000 1.008 130 K CA -0.323 55.954 56.287 -0.017 0.000 0.937 130 K CB 0.992 33.483 32.500 -0.015 0.000 1.002 130 K HN 0.418 nan 8.250 nan 0.000 0.469 131 S N 1.772 117.464 115.700 -0.015 0.000 2.336 131 S HA 0.029 4.497 4.470 -0.003 0.000 0.216 131 S C 0.620 175.213 174.600 -0.013 0.000 1.032 131 S CA 0.766 58.958 58.200 -0.014 0.000 0.973 131 S CB -0.844 62.348 63.200 -0.013 0.000 0.888 131 S HN 0.752 nan 8.310 nan 0.000 0.455 134 K N 0.000 120.396 120.400 -0.006 0.000 2.780 134 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 134 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 134 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543