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 3fsz_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCAAAAHAAA AMKGTLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 E N 1.444 121.655 120.200 0.018 0.000 2.046 2 E HA 0.371 4.748 4.350 0.046 0.000 0.279 2 E C -0.142 176.499 176.600 0.069 0.000 0.989 2 E CA -0.440 55.970 56.400 0.017 0.000 0.798 2 E CB 0.942 30.659 29.700 0.029 0.000 1.086 2 E HN 0.598 nan 8.360 nan 0.000 0.399 3 c N 2.465 121.043 118.600 -0.038 0.000 3.000 3 c HA 0.180 4.777 4.570 0.046 0.000 0.286 3 c C 0.492 174.189 174.090 -0.655 0.000 1.343 3 c CA -0.320 55.959 56.329 -0.083 0.000 1.742 3 c CB -1.307 41.149 42.510 -0.089 0.000 2.200 3 c HN 0.675 nan 8.230 nan 0.000 0.621 4 S N -0.707 114.601 115.700 -0.653 0.000 2.651 4 S HA 0.827 5.324 4.470 0.046 0.000 0.279 4 S C -1.303 172.944 174.600 -0.589 0.000 1.148 4 S CA -0.597 57.043 58.200 -0.932 0.000 0.837 4 S CB 1.946 64.820 63.200 -0.544 0.000 1.138 4 S HN 0.154 nan 8.310 nan 0.000 0.478 5 V N 0.680 120.273 119.914 -0.535 0.000 2.932 5 V HA 0.542 4.689 4.120 0.046 0.000 0.307 5 V C -2.175 173.743 176.094 -0.293 0.000 1.147 5 V CA -0.642 61.498 62.300 -0.267 0.000 0.951 5 V CB 2.203 33.968 31.823 -0.098 0.000 1.031 5 V HN 1.031 nan 8.190 nan 0.000 0.426 6 D N 5.740 126.019 120.400 -0.202 0.000 2.280 6 D HA 0.516 5.183 4.640 0.046 0.000 0.236 6 D C -0.381 175.828 176.300 -0.150 0.000 1.082 6 D CA 0.342 54.237 54.000 -0.174 0.000 0.834 6 D CB 2.116 42.847 40.800 -0.114 0.000 1.100 6 D HN 0.625 nan 8.370 nan 0.000 0.486 7 I N 1.059 121.524 120.570 -0.174 0.000 2.569 7 I HA 0.255 4.453 4.170 0.046 0.000 0.296 7 I C -1.027 175.093 176.117 0.006 0.000 1.028 7 I CA -0.641 60.582 61.300 -0.129 0.000 1.082 7 I CB 1.523 39.332 38.000 -0.318 0.000 1.264 7 I HN 0.090 nan 8.210 nan 0.000 0.429 8 Q N 4.783 124.642 119.800 0.098 0.000 2.337 8 Q HA 0.580 4.947 4.340 0.046 0.000 0.266 8 Q C -0.600 175.533 176.000 0.222 0.000 1.023 8 Q CA -0.846 55.041 55.803 0.140 0.000 0.829 8 Q CB 2.254 31.046 28.738 0.090 0.000 1.306 8 Q HN 0.808 nan 8.270 nan 0.000 0.449 9 G N 1.958 110.816 108.800 0.096 0.000 2.478 9 G HA2 0.421 4.408 3.960 0.046 0.000 0.317 9 G HA3 0.421 4.408 3.960 0.046 0.000 0.317 9 G C -0.662 174.010 174.900 -0.381 0.000 1.259 9 G CA -0.466 44.442 45.100 -0.320 0.000 0.933 9 G HN 0.646 nan 8.290 nan 0.000 0.478 10 N N 0.583 119.119 118.700 -0.274 0.000 2.604 10 N HA 0.281 5.048 4.740 0.046 0.000 0.297 10 N C 0.169 175.734 175.510 0.092 0.000 1.266 10 N CA -0.942 52.068 53.050 -0.067 0.000 0.961 10 N CB 0.929 39.417 38.487 0.002 0.000 1.166 10 N HN 0.154 nan 8.380 nan 0.000 0.601 11 D N -1.111 119.393 120.400 0.173 0.000 2.312 11 D HA -0.056 4.611 4.640 0.046 0.000 0.211 11 D C 0.392 176.740 176.300 0.079 0.000 0.964 11 D CA 1.085 55.194 54.000 0.183 0.000 0.877 11 D CB -0.056 40.833 40.800 0.149 0.000 0.924 11 D HN 0.517 nan 8.370 nan 0.000 0.515 12 Q N -0.404 119.416 119.800 0.033 0.000 2.222 12 Q HA 0.293 4.660 4.340 0.046 0.000 0.206 12 Q C 0.464 176.422 176.000 -0.071 0.000 0.877 12 Q CA -0.208 55.586 55.803 -0.015 0.000 0.958 12 Q CB 0.115 28.847 28.738 -0.011 0.000 1.075 12 Q HN 0.102 nan 8.270 nan 0.000 0.483 13 M N 1.123 120.669 119.600 -0.090 0.000 2.427 13 M HA -0.263 4.244 4.480 0.046 0.000 0.204 13 M C -1.224 174.920 176.300 -0.261 0.000 0.413 13 M CA 0.545 55.716 55.300 -0.215 0.000 0.507 13 M CB -0.569 31.849 32.600 -0.303 0.000 1.823 13 M HN 0.401 nan 8.290 nan 0.000 0.859 14 Q N -0.359 119.277 119.800 -0.275 0.000 2.389 14 Q HA 0.621 4.988 4.340 0.046 0.000 0.277 14 Q C -1.252 174.590 176.000 -0.263 0.000 1.082 14 Q CA -0.948 54.715 55.803 -0.233 0.000 0.810 14 Q CB 1.442 30.133 28.738 -0.079 0.000 1.374 14 Q HN 0.191 nan 8.270 nan 0.000 0.422 15 F N 2.287 122.210 119.950 -0.045 0.000 2.371 15 F HA 0.176 4.730 4.527 0.045 0.000 0.329 15 F C 1.413 177.239 175.800 0.042 0.000 1.107 15 F CA -0.846 57.165 58.000 0.019 0.000 1.137 15 F CB 0.877 39.985 39.000 0.180 0.000 1.214 15 F HN 0.725 nan 8.300 nan 0.000 0.536 16 N N -0.308 118.556 118.700 0.273 0.000 2.362 16 N HA -0.001 4.766 4.740 0.046 0.000 0.204 16 N C -0.182 175.415 175.510 0.146 0.000 1.166 16 N CA 0.202 53.345 53.050 0.155 0.000 0.831 16 N CB 0.243 38.788 38.487 0.098 0.000 1.008 16 N HN 0.510 nan 8.380 nan 0.000 0.472 17 T N -0.835 113.847 114.554 0.212 0.000 2.894 17 T HA 0.347 4.725 4.350 0.046 0.000 0.309 17 T C -0.730 174.190 174.700 0.366 0.000 1.208 17 T CA -0.658 61.565 62.100 0.206 0.000 1.016 17 T CB 1.002 69.933 68.868 0.105 0.000 1.192 17 T HN -0.020 nan 8.240 nan 0.000 0.491 18 N N 1.165 120.052 118.700 0.312 0.000 2.184 18 N HA 0.433 5.200 4.740 0.046 0.000 0.206 18 N C -0.428 175.289 175.510 0.346 0.000 1.151 18 N CA 0.050 53.281 53.050 0.300 0.000 0.878 18 N CB 1.407 39.986 38.487 0.153 0.000 1.014 18 N HN 0.744 nan 8.380 nan 0.000 0.512 19 A N 0.663 123.718 122.820 0.391 0.000 2.456 19 A HA 0.616 4.963 4.320 0.046 0.000 0.288 19 A C -1.105 176.626 177.584 0.245 0.000 1.042 19 A CA -0.512 51.722 52.037 0.328 0.000 0.738 19 A CB 0.812 19.918 19.000 0.177 0.000 1.266 19 A HN 0.048 nan 8.150 nan 0.000 0.407 20 I N 1.912 122.631 120.570 0.248 0.000 2.404 20 I HA 0.424 4.621 4.170 0.046 0.000 0.293 20 I C 0.032 176.168 176.117 0.032 0.000 0.992 20 I CA -0.376 60.971 61.300 0.078 0.000 1.149 20 I CB 2.391 40.382 38.000 -0.014 0.000 1.315 20 I HN 0.578 nan 8.210 nan 0.000 0.446 21 T N 5.519 120.066 114.554 -0.011 0.000 2.795 21 T HA 0.438 4.815 4.350 0.046 0.000 0.282 21 T C -0.258 174.306 174.700 -0.226 0.000 0.980 21 T CA -0.436 61.627 62.100 -0.062 0.000 1.012 21 T CB 1.571 70.438 68.868 -0.001 0.000 0.936 21 T HN 0.196 nan 8.240 nan 0.000 0.457 22 V N 3.849 123.577 119.914 -0.311 0.000 2.326 22 V HA 0.210 4.357 4.120 0.046 0.000 0.281 22 V C 0.336 176.338 176.094 -0.154 0.000 1.015 22 V CA -1.045 60.983 62.300 -0.454 0.000 0.823 22 V CB 1.291 32.727 31.823 -0.645 0.000 1.009 22 V HN 0.868 nan 8.190 nan 0.000 0.436 23 D N 5.014 125.386 120.400 -0.047 0.000 2.581 23 D HA -0.032 4.636 4.640 0.046 0.000 0.238 23 D C 1.279 177.569 176.300 -0.017 0.000 1.145 23 D CA 0.243 54.239 54.000 -0.006 0.000 0.866 23 D CB 1.050 41.868 40.800 0.030 0.000 1.151 23 D HN 0.661 nan 8.370 nan 0.000 0.500 24 K N 0.714 121.105 120.400 -0.014 0.000 2.504 24 K HA -0.076 4.271 4.320 0.046 0.000 0.195 24 K C 1.473 178.071 176.600 -0.004 0.000 1.036 24 K CA 0.340 56.621 56.287 -0.011 0.000 0.984 24 K CB 0.008 32.507 32.500 -0.002 0.000 0.788 24 K HN 0.227 nan 8.250 nan 0.000 0.488 25 S N 0.593 116.293 115.700 -0.001 0.000 2.481 25 S HA -0.034 4.463 4.470 0.046 0.000 0.231 25 S C 1.039 175.637 174.600 -0.004 0.000 0.996 25 S CA -0.118 58.081 58.200 -0.001 0.000 0.942 25 S CB -0.689 62.511 63.200 -0.001 0.000 0.768 25 S HN 0.331 nan 8.310 nan 0.000 0.520 26 c N 2.845 121.445 118.600 0.000 0.000 2.648 26 c HA 0.353 4.950 4.570 0.046 0.000 0.419 26 c C 1.737 175.816 174.090 -0.018 0.000 1.352 26 c CA -0.388 55.940 56.329 -0.002 0.000 1.816 26 c CB 0.313 42.845 42.510 0.037 0.000 2.598 26 c HN 0.451 nan 8.230 nan 0.000 0.598 27 K N 0.797 121.179 120.400 -0.029 0.000 2.137 27 K HA 0.062 4.410 4.320 0.046 0.000 0.202 27 K C 0.703 177.270 176.600 -0.055 0.000 1.052 27 K CA 1.358 57.626 56.287 -0.032 0.000 0.961 27 K CB 0.038 32.520 32.500 -0.029 0.000 0.741 27 K HN 0.751 nan 8.250 nan 0.000 0.452 28 Q N -1.431 118.316 119.800 -0.087 0.000 2.423 28 Q HA 0.424 4.791 4.340 0.046 0.000 0.278 28 Q C -1.483 174.396 176.000 -0.202 0.000 1.097 28 Q CA -0.867 54.840 55.803 -0.161 0.000 0.809 28 Q CB 2.271 30.922 28.738 -0.145 0.000 1.391 28 Q HN -0.005 nan 8.270 nan 0.000 0.428 29 F N 0.284 119.854 119.950 -0.634 0.000 2.540 29 F HA 0.513 5.064 4.527 0.039 0.000 0.317 29 F C -0.937 174.472 175.800 -0.651 0.000 1.104 29 F CA -0.254 57.342 58.000 -0.672 0.000 0.913 29 F CB 2.096 40.601 39.000 -0.826 0.000 1.170 29 F HN 0.322 nan 8.300 nan 0.000 0.450 30 T N 5.191 119.143 114.554 -1.003 0.000 2.792 30 T HA 0.528 4.905 4.350 0.046 0.000 0.280 30 T C -1.062 173.194 174.700 -0.739 0.000 0.990 30 T CA -0.553 61.154 62.100 -0.655 0.000 0.960 30 T CB 1.465 70.055 68.868 -0.464 0.000 0.939 30 T HN 0.314 nan 8.240 nan 0.000 0.439 31 V N 4.790 124.387 119.914 -0.530 0.000 2.370 31 V HA 0.378 4.525 4.120 0.046 0.000 0.279 31 V C -0.095 175.734 176.094 -0.442 0.000 1.029 31 V CA -0.999 60.914 62.300 -0.645 0.000 0.870 31 V CB 1.119 32.217 31.823 -1.208 0.000 0.984 31 V HN 0.766 nan 8.190 nan 0.000 0.451 32 N N 4.643 123.121 118.700 -0.370 0.000 2.527 32 N HA 0.360 5.128 4.740 0.046 0.000 0.236 32 N C -0.783 174.622 175.510 -0.176 0.000 0.999 32 N CA -0.394 52.520 53.050 -0.226 0.000 0.935 32 N CB 1.980 40.355 38.487 -0.186 0.000 1.132 32 N HN 0.528 nan 8.380 nan 0.000 0.511 33 L N 2.362 123.523 121.223 -0.102 0.000 2.292 33 L HA 0.452 4.820 4.340 0.046 0.000 0.284 33 L C 0.248 177.160 176.870 0.070 0.000 1.065 33 L CA -0.065 54.777 54.840 0.003 0.000 0.806 33 L CB 0.863 42.982 42.059 0.101 0.000 1.175 33 L HN 0.509 nan 8.230 nan 0.000 0.431 34 S N 2.858 118.621 115.700 0.104 0.000 2.667 34 S HA 0.566 5.064 4.470 0.046 0.000 0.292 34 S C -0.887 173.850 174.600 0.228 0.000 1.126 34 S CA -0.672 57.613 58.200 0.142 0.000 0.881 34 S CB 1.521 64.773 63.200 0.088 0.000 1.132 34 S HN 0.763 nan 8.310 nan 0.000 0.492 35 H N 1.810 120.959 119.070 0.132 0.000 2.607 35 H HA 0.483 5.066 4.556 0.044 0.000 0.248 35 H C -2.997 172.401 175.328 0.117 0.000 1.355 35 H CA -1.946 54.204 56.048 0.169 0.000 1.524 35 H CB 0.975 30.851 29.762 0.190 0.000 1.563 35 H HN 0.487 nan 8.280 nan 0.000 0.509 36 P HA 0.340 nan 4.420 nan 0.000 0.270 36 P C 0.579 178.064 177.300 0.309 0.000 1.223 36 P CA 0.878 64.114 63.100 0.226 0.000 0.785 36 P CB 1.322 33.104 31.700 0.136 0.000 0.923 37 G N 1.965 110.872 108.800 0.178 0.000 2.352 37 G HA2 -0.147 3.841 3.960 0.046 0.000 0.324 37 G HA3 -0.147 3.841 3.960 0.046 0.000 0.324 37 G C -0.019 174.923 174.900 0.070 0.000 1.249 37 G CA -0.041 45.147 45.100 0.147 0.000 1.053 37 G HN 0.502 nan 8.290 nan 0.000 0.492 38 N N -0.781 117.947 118.700 0.046 0.000 2.239 38 N HA 0.274 5.041 4.740 0.046 0.000 0.208 38 N C 0.498 175.990 175.510 -0.029 0.000 1.200 38 N CA -0.320 52.732 53.050 0.003 0.000 0.895 38 N CB 0.859 39.355 38.487 0.015 0.000 1.085 38 N HN 0.384 nan 8.380 nan 0.000 0.500 39 L N 3.217 124.426 121.223 -0.023 0.000 2.367 39 L HA 0.350 4.718 4.340 0.046 0.000 0.275 39 L C -2.014 174.785 176.870 -0.118 0.000 1.129 39 L CA -1.720 53.102 54.840 -0.031 0.000 0.839 39 L CB 0.356 42.437 42.059 0.037 0.000 1.133 39 L HN -0.092 nan 8.230 nan 0.000 0.453 40 P HA 0.043 nan 4.420 nan 0.000 0.275 40 P C 0.211 177.474 177.300 -0.062 0.000 1.266 40 P CA -0.572 62.479 63.100 -0.081 0.000 0.793 40 P CB 0.922 32.598 31.700 -0.039 0.000 1.074 41 K N 1.349 121.721 120.400 -0.045 0.000 2.074 41 K HA -0.224 4.123 4.320 0.046 0.000 0.209 41 K C 1.629 178.247 176.600 0.029 0.000 1.048 41 K CA 2.178 58.465 56.287 -0.001 0.000 0.926 41 K CB -0.455 32.051 32.500 0.009 0.000 0.713 41 K HN 0.456 nan 8.250 nan 0.000 0.444 42 N N 0.032 118.745 118.700 0.022 0.000 2.512 42 N HA -0.096 4.671 4.740 0.046 0.000 0.183 42 N C 1.387 176.933 175.510 0.060 0.000 1.073 42 N CA 1.104 54.178 53.050 0.041 0.000 0.911 42 N CB 0.096 38.595 38.487 0.020 0.000 0.964 42 N HN 0.132 nan 8.380 nan 0.000 0.447 43 V N -0.356 119.587 119.914 0.048 0.000 2.690 43 V HA 0.209 4.357 4.120 0.046 0.000 0.240 43 V C 0.935 177.080 176.094 0.086 0.000 1.078 43 V CA 0.800 63.135 62.300 0.058 0.000 1.102 43 V CB -0.166 31.678 31.823 0.036 0.000 0.800 43 V HN 0.264 nan 8.190 nan 0.000 0.479 44 M N 1.065 120.706 119.600 0.069 0.000 3.718 44 M HA 0.533 5.040 4.480 0.046 0.000 0.421 44 M C 0.012 176.281 176.300 -0.051 0.000 1.795 44 M CA -0.358 54.984 55.300 0.071 0.000 0.603 44 M CB 0.394 33.050 32.600 0.094 0.000 1.428 44 M HN 0.161 nan 8.290 nan 0.000 0.514 45 G N 0.841 109.631 108.800 -0.017 0.000 2.432 45 G HA2 0.479 4.466 3.960 0.046 0.000 0.257 45 G HA3 0.479 4.466 3.960 0.046 0.000 0.257 45 G C -0.860 173.982 174.900 -0.097 0.000 1.238 45 G CA -0.147 44.947 45.100 -0.010 0.000 0.838 45 G HN 0.599 nan 8.290 nan 0.000 0.547 46 H N 0.737 119.974 119.070 0.278 0.000 2.622 46 H HA 0.405 4.988 4.556 0.044 0.000 0.363 46 H C -0.141 175.344 175.328 0.261 0.000 1.151 46 H CA -0.756 55.427 56.048 0.225 0.000 1.184 46 H CB 2.364 32.221 29.762 0.159 0.000 1.643 46 H HN 0.699 nan 8.280 nan 0.000 0.531 47 N N 0.210 119.160 118.700 0.417 0.000 2.629 47 N HA 0.224 4.991 4.740 0.046 0.000 0.279 47 N C -1.578 174.235 175.510 0.504 0.000 1.344 47 N CA -0.964 52.323 53.050 0.396 0.000 0.789 47 N CB 1.628 40.291 38.487 0.293 0.000 1.508 47 N HN 0.583 nan 8.380 nan 0.000 0.516 48 W N 0.794 122.226 121.300 0.219 0.000 2.471 48 W HA 0.696 5.375 4.660 0.032 0.000 0.318 48 W C -1.773 174.750 176.519 0.006 0.000 1.034 48 W CA -0.535 56.883 57.345 0.122 0.000 1.224 48 W CB 1.121 30.584 29.460 0.005 0.000 1.335 48 W HN 0.355 nan 8.180 nan 0.000 0.452 49 V N 7.598 127.084 119.914 -0.715 0.000 2.588 49 V HA 0.464 4.611 4.120 0.046 0.000 0.304 49 V C -1.027 174.253 176.094 -1.356 0.000 1.042 49 V CA -1.063 60.725 62.300 -0.854 0.000 0.877 49 V CB 1.422 32.710 31.823 -0.891 0.000 0.996 49 V HN 0.402 nan 8.190 nan 0.000 0.425 50 L N 4.592 125.280 121.223 -0.892 0.000 2.322 50 L HA 0.921 5.288 4.340 0.046 0.000 0.281 50 L C 0.067 176.781 176.870 -0.259 0.000 1.014 50 L CA 0.598 55.043 54.840 -0.659 0.000 0.815 50 L CB 1.721 43.426 42.059 -0.590 0.000 1.247 50 L HN 0.975 nan 8.230 nan 0.000 0.421 51 S N 1.316 117.006 115.700 -0.018 0.000 2.688 51 S HA 0.683 5.180 4.470 0.046 0.000 0.275 51 S C -0.382 174.354 174.600 0.228 0.000 1.175 51 S CA -0.134 58.156 58.200 0.151 0.000 0.818 51 S CB 0.967 64.309 63.200 0.237 0.000 1.157 51 S HN 0.902 nan 8.310 nan 0.000 0.482 52 T N -0.692 113.948 114.554 0.143 0.000 2.900 52 T HA 0.532 4.909 4.350 0.046 0.000 0.307 52 T C 1.725 176.407 174.700 -0.030 0.000 1.065 52 T CA -0.096 61.972 62.100 -0.052 0.000 1.105 52 T CB 0.365 69.151 68.868 -0.138 0.000 0.979 52 T HN 1.427 nan 8.240 nan 0.000 0.544 53 A N 2.582 125.344 122.820 -0.096 0.000 1.892 53 A HA 0.018 4.365 4.320 0.046 0.000 0.218 53 A C 2.720 180.253 177.584 -0.086 0.000 1.188 53 A CA 2.284 54.274 52.037 -0.078 0.000 0.631 53 A CB -1.621 17.324 19.000 -0.093 0.000 0.822 53 A HN 1.392 nan 8.150 nan 0.000 0.447 54 A N -0.819 121.947 122.820 -0.089 0.000 1.972 54 A HA -0.175 4.172 4.320 0.046 0.000 0.219 54 A C 1.723 179.265 177.584 -0.069 0.000 1.169 54 A CA 1.916 53.907 52.037 -0.077 0.000 0.635 54 A CB -0.448 18.509 19.000 -0.070 0.000 0.810 54 A HN 0.473 nan 8.150 nan 0.000 0.446 55 D N -1.230 119.139 120.400 -0.052 0.000 2.333 55 D HA -0.006 4.661 4.640 0.046 0.000 0.208 55 D C 1.776 178.037 176.300 -0.065 0.000 0.984 55 D CA 0.747 54.727 54.000 -0.033 0.000 0.873 55 D CB -0.110 40.697 40.800 0.012 0.000 0.935 55 D HN 0.600 nan 8.370 nan 0.000 0.521 56 M N 0.455 119.977 119.600 -0.129 0.000 2.080 56 M HA -0.271 4.236 4.480 0.046 0.000 0.260 56 M C 2.164 178.213 176.300 -0.419 0.000 1.068 56 M CA 1.653 56.727 55.300 -0.377 0.000 1.109 56 M CB -0.003 32.297 32.600 -0.499 0.000 1.342 56 M HN -0.136 nan 8.290 nan 0.000 0.405 57 Q N -0.283 119.355 119.800 -0.270 0.000 2.045 57 Q HA -0.171 4.196 4.340 0.046 0.000 0.206 57 Q C 1.965 177.873 176.000 -0.153 0.000 0.991 57 Q CA 2.291 57.969 55.803 -0.209 0.000 0.851 57 Q CB -0.610 28.043 28.738 -0.142 0.000 0.911 57 Q HN 0.716 nan 8.270 nan 0.000 0.418 58 G N 0.049 108.785 108.800 -0.107 0.000 2.446 58 G HA2 -0.252 3.736 3.960 0.046 0.000 0.217 58 G HA3 -0.252 3.736 3.960 0.046 0.000 0.217 58 G C 1.457 176.330 174.900 -0.045 0.000 1.168 58 G CA 1.111 46.174 45.100 -0.062 0.000 0.771 58 G HN 0.319 nan 8.290 nan 0.000 0.551 59 V N 0.503 120.395 119.914 -0.035 0.000 2.282 59 V HA -0.212 3.935 4.120 0.046 0.000 0.249 59 V C 3.044 179.152 176.094 0.023 0.000 1.057 59 V CA 1.715 64.035 62.300 0.034 0.000 1.032 59 V CB -0.590 31.337 31.823 0.173 0.000 0.645 59 V HN 0.254 nan 8.190 nan 0.000 0.447 60 V N -0.372 119.491 119.914 -0.085 0.000 2.307 60 V HA -0.264 3.884 4.120 0.046 0.000 0.245 60 V C 2.559 178.628 176.094 -0.041 0.000 1.045 60 V CA 2.625 64.877 62.300 -0.080 0.000 1.024 60 V CB -0.958 30.734 31.823 -0.219 0.000 0.651 60 V HN 0.615 nan 8.190 nan 0.000 0.449 61 T N -0.184 114.337 114.554 -0.055 0.000 2.652 61 T HA -0.204 4.174 4.350 0.046 0.000 0.267 61 T C 1.659 176.358 174.700 -0.002 0.000 1.039 61 T CA 1.859 63.940 62.100 -0.031 0.000 1.153 61 T CB -0.409 68.435 68.868 -0.040 0.000 0.863 61 T HN 0.465 nan 8.240 nan 0.000 0.428 62 D N 0.679 121.080 120.400 0.002 0.000 2.144 62 D HA 0.002 4.669 4.640 0.046 0.000 0.200 62 D C 2.330 178.652 176.300 0.036 0.000 0.978 62 D CA 1.084 55.093 54.000 0.015 0.000 0.833 62 D CB -0.793 40.012 40.800 0.009 0.000 0.961 62 D HN 0.475 nan 8.370 nan 0.000 0.470 63 G N 0.740 109.572 108.800 0.054 0.000 2.408 63 G HA2 -0.255 3.733 3.960 0.046 0.000 0.217 63 G HA3 -0.255 3.733 3.960 0.046 0.000 0.217 63 G C 1.528 176.530 174.900 0.169 0.000 1.150 63 G CA 0.602 45.762 45.100 0.100 0.000 0.776 63 G HN 0.200 nan 8.290 nan 0.000 0.542 64 M N 0.879 120.552 119.600 0.121 0.000 2.080 64 M HA -0.050 4.457 4.480 0.046 0.000 0.260 64 M C 2.761 179.149 176.300 0.147 0.000 1.068 64 M CA 1.871 57.260 55.300 0.147 0.000 1.109 64 M CB -0.152 32.471 32.600 0.039 0.000 1.342 64 M HN 0.292 nan 8.290 nan 0.000 0.405 65 A N -1.024 121.843 122.820 0.078 0.000 1.930 65 A HA -0.150 4.198 4.320 0.046 0.000 0.217 65 A C 2.170 179.777 177.584 0.038 0.000 1.175 65 A CA 1.989 54.056 52.037 0.049 0.000 0.627 65 A CB -0.952 18.064 19.000 0.027 0.000 0.815 65 A HN 0.608 nan 8.150 nan 0.000 0.443 66 S N -1.414 114.309 115.700 0.039 0.000 2.382 66 S HA 0.273 4.771 4.470 0.046 0.000 0.228 66 S C 1.262 175.838 174.600 -0.040 0.000 1.027 66 S CA 1.735 59.938 58.200 0.005 0.000 0.991 66 S CB -0.738 62.466 63.200 0.008 0.000 0.823 66 S HN 1.995 nan 8.310 nan 0.000 0.469 67 G N 0.085 108.866 108.800 -0.031 0.000 2.760 67 G HA2 -0.205 3.782 3.960 0.046 0.000 0.246 67 G HA3 -0.205 3.782 3.960 0.046 0.000 0.246 67 G C 0.180 174.653 174.900 -0.712 0.000 1.359 67 G CA -0.133 44.829 45.100 -0.230 0.000 0.861 67 G HN 0.729 nan 8.290 nan 0.000 0.541 68 L N -0.340 120.349 121.223 -0.889 0.000 2.012 68 L HA 0.068 4.436 4.340 0.046 0.000 0.210 68 L C 2.254 178.869 176.870 -0.425 0.000 1.073 68 L CA 3.139 57.434 54.840 -0.909 0.000 0.748 68 L CB -0.618 41.170 42.059 -0.452 0.000 0.891 68 L HN 0.595 nan 8.230 nan 0.000 0.431 69 D N -0.565 119.681 120.400 -0.256 0.000 2.371 69 D HA -0.072 4.596 4.640 0.046 0.000 0.221 69 D C 1.338 177.569 176.300 -0.116 0.000 0.986 69 D CA 0.624 54.539 54.000 -0.142 0.000 0.899 69 D CB 0.046 40.790 40.800 -0.093 0.000 0.902 69 D HN 0.304 nan 8.370 nan 0.000 0.530 70 K N 0.690 121.000 120.400 -0.151 0.000 2.440 70 K HA 0.037 4.384 4.320 0.046 0.000 0.206 70 K C -0.337 176.214 176.600 -0.082 0.000 1.025 70 K CA -0.165 56.066 56.287 -0.093 0.000 1.135 70 K CB 0.758 33.213 32.500 -0.074 0.000 0.856 70 K HN -0.136 nan 8.250 nan 0.000 0.502 71 D N 0.238 120.567 120.400 -0.118 0.000 2.837 71 D HA -0.216 4.451 4.640 0.046 0.000 0.230 71 D C -0.672 175.665 176.300 0.062 0.000 1.152 71 D CA 0.647 54.628 54.000 -0.032 0.000 0.736 71 D CB -1.655 39.178 40.800 0.055 0.000 1.084 71 D HN 0.283 nan 8.370 nan 0.000 0.429 72 Y N -2.928 117.369 120.300 -0.005 0.000 3.825 72 Y HA -0.283 4.293 4.550 0.044 0.000 0.221 72 Y C 0.428 176.324 175.900 -0.006 0.000 1.195 72 Y CA 0.660 58.754 58.100 -0.010 0.000 1.699 72 Y CB -1.588 36.860 38.460 -0.021 0.000 1.531 72 Y HN 0.346 nan 8.280 nan 0.000 0.640 73 L N -0.088 121.180 121.223 0.074 0.000 2.408 73 L HA 0.364 4.731 4.340 0.046 0.000 0.268 73 L C 0.240 177.103 176.870 -0.011 0.000 0.986 73 L CA -1.196 53.653 54.840 0.016 0.000 0.820 73 L CB 2.107 44.113 42.059 -0.089 0.000 1.303 73 L HN -0.001 nan 8.230 nan 0.000 0.411 74 K N 3.846 124.243 120.400 -0.005 0.000 2.436 74 K HA 0.179 4.526 4.320 0.046 0.000 0.282 74 K C -2.291 174.291 176.600 -0.029 0.000 1.044 74 K CA -1.177 55.105 56.287 -0.009 0.000 1.028 74 K CB 0.648 33.148 32.500 0.000 0.000 0.919 74 K HN 0.153 nan 8.250 nan 0.000 0.474 75 P HA -0.041 nan 4.420 nan 0.000 0.265 75 P C -0.988 176.308 177.300 -0.006 0.000 1.193 75 P CA 0.405 63.495 63.100 -0.017 0.000 0.765 75 P CB 0.419 32.117 31.700 -0.004 0.000 0.823 76 D N -0.775 119.627 120.400 0.002 0.000 3.059 76 D HA -0.179 4.488 4.640 0.046 0.000 0.220 76 D C 0.033 176.341 176.300 0.015 0.000 1.169 76 D CA 0.974 54.987 54.000 0.021 0.000 0.902 76 D CB -1.329 39.486 40.800 0.025 0.000 1.116 76 D HN 0.467 nan 8.370 nan 0.000 0.417 77 D N 0.349 120.746 120.400 -0.004 0.000 2.570 77 D HA 0.022 4.689 4.640 0.046 0.000 0.243 77 D C 0.966 177.278 176.300 0.019 0.000 1.171 77 D CA 0.487 54.488 54.000 0.002 0.000 0.879 77 D CB 0.764 41.558 40.800 -0.010 0.000 1.143 77 D HN -0.031 nan 8.370 nan 0.000 0.511 78 S N 3.533 119.247 115.700 0.024 0.000 2.447 78 S HA -0.114 4.383 4.470 0.046 0.000 0.233 78 S C 1.699 176.321 174.600 0.037 0.000 1.006 78 S CA 0.670 58.890 58.200 0.032 0.000 0.957 78 S CB 0.148 63.365 63.200 0.027 0.000 0.773 78 S HN 0.514 nan 8.310 nan 0.000 0.507 79 R N 0.541 121.063 120.500 0.036 0.000 2.236 79 R HA 0.085 4.452 4.340 0.046 0.000 0.208 79 R C -0.000 176.333 176.300 0.056 0.000 1.036 79 R CA 0.294 56.422 56.100 0.047 0.000 1.001 79 R CB 0.014 30.342 30.300 0.046 0.000 0.896 79 R HN 0.152 nan 8.270 nan 0.000 0.464 80 V N 2.142 122.082 119.914 0.044 0.000 2.372 80 V HA 0.050 4.197 4.120 0.046 0.000 0.261 80 V C 1.352 177.469 176.094 0.038 0.000 1.055 80 V CA 0.089 62.408 62.300 0.031 0.000 0.930 80 V CB 0.861 32.688 31.823 0.007 0.000 1.031 80 V HN 0.185 nan 8.190 nan 0.000 0.479 81 I N 3.574 124.136 120.570 -0.013 0.000 2.286 81 I HA 0.105 4.303 4.170 0.046 0.000 0.245 81 I C 1.168 177.242 176.117 -0.071 0.000 1.104 81 I CA 1.405 62.673 61.300 -0.053 0.000 1.397 81 I CB 0.064 37.985 38.000 -0.131 0.000 1.072 81 I HN 0.702 nan 8.210 nan 0.000 0.417 82 A N -0.394 122.371 122.820 -0.092 0.000 2.594 82 A HA 0.717 5.065 4.320 0.046 0.000 0.295 82 A C -1.350 176.316 177.584 0.138 0.000 1.071 82 A CA -0.455 51.591 52.037 0.014 0.000 0.685 82 A CB 0.909 19.870 19.000 -0.066 0.000 1.285 82 A HN 0.467 nan 8.150 nan 0.000 0.405 83 H N -1.576 117.564 119.070 0.116 0.000 3.079 83 H HA 0.733 5.312 4.556 0.038 0.000 0.356 83 H C -0.276 175.165 175.328 0.189 0.000 1.221 83 H CA -0.137 55.992 56.048 0.135 0.000 1.185 83 H CB 0.853 30.637 29.762 0.036 0.000 1.882 83 H HN 0.865 nan 8.280 nan 0.000 0.543 84 T N -0.759 113.958 114.554 0.271 0.000 2.824 84 T HA 0.351 4.728 4.350 0.046 0.000 0.277 84 T C 0.257 175.113 174.700 0.260 0.000 0.975 84 T CA -0.922 61.291 62.100 0.189 0.000 0.966 84 T CB 1.010 70.014 68.868 0.227 0.000 1.054 84 T HN 0.897 nan 8.240 nan 0.000 0.533 85 K N 0.054 120.566 120.400 0.186 0.000 2.120 85 K HA 0.452 4.800 4.320 0.046 0.000 0.245 85 K C -0.384 176.335 176.600 0.198 0.000 1.024 85 K CA -0.988 55.413 56.287 0.191 0.000 0.906 85 K CB 0.284 32.859 32.500 0.126 0.000 1.051 85 K HN 0.426 nan 8.250 nan 0.000 0.491 86 L N 2.531 123.859 121.223 0.174 0.000 2.410 86 L HA 0.250 4.618 4.340 0.046 0.000 0.273 86 L C -0.339 176.625 176.870 0.157 0.000 1.144 86 L CA 0.174 55.121 54.840 0.179 0.000 0.863 86 L CB 0.197 42.344 42.059 0.148 0.000 1.140 86 L HN 0.677 nan 8.230 nan 0.000 0.463 87 I N 1.645 122.335 120.570 0.199 0.000 2.646 87 I HA 0.894 5.091 4.170 0.046 0.000 0.299 87 I C 0.230 176.455 176.117 0.180 0.000 1.036 87 I CA -0.614 60.792 61.300 0.177 0.000 1.074 87 I CB 1.921 40.043 38.000 0.204 0.000 1.258 87 I HN 0.581 nan 8.210 nan 0.000 0.430 88 G N 2.303 111.124 108.800 0.035 0.000 2.613 88 G HA2 0.517 4.504 3.960 0.046 0.000 0.303 88 G HA3 0.517 4.504 3.960 0.046 0.000 0.303 88 G C -0.439 174.200 174.900 -0.435 0.000 1.312 88 G CA -0.587 44.401 45.100 -0.187 0.000 1.036 88 G HN 0.928 nan 8.290 nan 0.000 0.513 89 S N -1.391 113.866 115.700 -0.737 0.000 2.560 89 S HA 0.406 4.904 4.470 0.046 0.000 0.284 89 S C 1.430 175.944 174.600 -0.144 0.000 1.327 89 S CA 0.659 58.562 58.200 -0.494 0.000 1.055 89 S CB 0.886 63.897 63.200 -0.315 0.000 0.868 89 S HN 2.448 nan 8.310 nan 0.000 0.506 90 G N 1.721 110.506 108.800 -0.025 0.000 2.253 90 G HA2 -0.239 3.748 3.960 0.046 0.000 0.251 90 G HA3 -0.239 3.748 3.960 0.046 0.000 0.251 90 G C -0.126 174.788 174.900 0.024 0.000 0.998 90 G CA 0.334 45.439 45.100 0.007 0.000 0.621 90 G HN 0.811 nan 8.290 nan 0.000 0.524 91 E N 0.635 120.852 120.200 0.030 0.000 2.280 91 E HA 0.613 4.991 4.350 0.046 0.000 0.264 91 E C 0.303 176.956 176.600 0.088 0.000 1.064 91 E CA -0.314 56.116 56.400 0.049 0.000 0.900 91 E CB 0.975 30.701 29.700 0.043 0.000 1.123 91 E HN 0.583 nan 8.360 nan 0.000 0.418 92 K N 0.598 121.041 120.400 0.071 0.000 2.509 92 K HA 0.634 4.982 4.320 0.046 0.000 0.266 92 K C -1.585 175.051 176.600 0.060 0.000 0.987 92 K CA -0.849 55.481 56.287 0.073 0.000 0.868 92 K CB 2.231 34.757 32.500 0.043 0.000 1.421 92 K HN 0.335 nan 8.250 nan 0.000 0.444 93 D N -0.449 119.982 120.400 0.052 0.000 2.654 93 D HA 0.412 5.080 4.640 0.046 0.000 0.231 93 D C -1.647 174.650 176.300 -0.005 0.000 1.239 93 D CA -0.187 53.833 54.000 0.034 0.000 0.790 93 D CB 2.665 43.507 40.800 0.071 0.000 1.480 93 D HN 0.570 nan 8.370 nan 0.000 0.442 94 S N 0.234 115.916 115.700 -0.030 0.000 2.566 94 S HA 0.785 5.282 4.470 0.046 0.000 0.298 94 S C -1.281 173.285 174.600 -0.057 0.000 1.083 94 S CA -0.747 57.407 58.200 -0.077 0.000 0.978 94 S CB 2.015 65.154 63.200 -0.102 0.000 1.073 94 S HN 0.372 nan 8.310 nan 0.000 0.491 95 V N 2.038 121.906 119.914 -0.076 0.000 2.760 95 V HA 0.720 4.868 4.120 0.046 0.000 0.309 95 V C -1.100 174.986 176.094 -0.014 0.000 1.077 95 V CA -0.093 62.201 62.300 -0.010 0.000 0.910 95 V CB 2.170 34.042 31.823 0.082 0.000 1.008 95 V HN 0.945 nan 8.190 nan 0.000 0.424 96 T N 7.617 122.179 114.554 0.012 0.000 2.829 96 T HA 0.754 5.131 4.350 0.046 0.000 0.280 96 T C -0.879 173.887 174.700 0.110 0.000 0.999 96 T CA -0.133 61.944 62.100 -0.039 0.000 0.983 96 T CB 1.070 69.877 68.868 -0.102 0.000 0.968 96 T HN 0.711 nan 8.240 nan 0.000 0.446 97 F N -0.548 119.415 119.950 0.021 0.000 2.613 97 F HA 0.735 5.279 4.527 0.029 0.000 0.314 97 F C -0.757 175.069 175.800 0.043 0.000 1.075 97 F CA -1.427 56.599 58.000 0.043 0.000 0.945 97 F CB 0.890 39.937 39.000 0.079 0.000 1.310 97 F HN 0.203 nan 8.300 nan 0.000 0.467 98 D N 1.527 122.046 120.400 0.198 0.000 2.389 98 D HA 0.189 4.856 4.640 0.046 0.000 0.247 98 D C 1.101 177.498 176.300 0.161 0.000 1.128 98 D CA -0.146 53.912 54.000 0.096 0.000 0.884 98 D CB 2.208 43.062 40.800 0.090 0.000 1.194 98 D HN 0.477 nan 8.370 nan 0.000 0.441 99 V N 2.012 121.950 119.914 0.040 0.000 2.809 99 V HA -0.184 3.963 4.120 0.046 0.000 0.256 99 V C 2.242 178.371 176.094 0.058 0.000 1.080 99 V CA 1.675 64.005 62.300 0.049 0.000 1.102 99 V CB -0.487 31.324 31.823 -0.021 0.000 0.705 99 V HN 0.615 nan 8.190 nan 0.000 0.475 100 S N -0.019 115.714 115.700 0.055 0.000 2.500 100 S HA -0.175 4.323 4.470 0.046 0.000 0.239 100 S C 1.708 176.346 174.600 0.062 0.000 0.989 100 S CA 0.974 59.205 58.200 0.051 0.000 0.951 100 S CB -0.436 62.790 63.200 0.044 0.000 0.759 100 S HN 0.637 nan 8.310 nan 0.000 0.523 101 K N 0.466 120.916 120.400 0.084 0.000 2.432 101 K HA 0.216 4.563 4.320 0.046 0.000 0.196 101 K C 0.072 176.678 176.600 0.009 0.000 1.038 101 K CA 0.279 56.607 56.287 0.068 0.000 0.986 101 K CB -0.194 32.362 32.500 0.093 0.000 0.782 101 K HN 0.452 nan 8.250 nan 0.000 0.485 102 L N 1.297 122.498 121.223 -0.037 0.000 2.325 102 L HA 0.289 4.656 4.340 0.046 0.000 0.279 102 L C 0.071 176.992 176.870 0.086 0.000 1.054 102 L CA -0.626 54.122 54.840 -0.153 0.000 0.804 102 L CB 1.202 43.076 42.059 -0.309 0.000 1.200 102 L HN -0.148 nan 8.230 nan 0.000 0.436 103 K N 1.307 121.882 120.400 0.291 0.000 2.156 103 K HA 0.368 4.715 4.320 0.046 0.000 0.250 103 K C -0.773 175.946 176.600 0.198 0.000 0.955 103 K CA -1.010 55.409 56.287 0.219 0.000 0.855 103 K CB 1.644 34.265 32.500 0.201 0.000 1.101 103 K HN 0.414 nan 8.250 nan 0.000 0.434 104 E N 0.027 120.295 120.200 0.113 0.000 2.414 104 E HA 0.126 4.503 4.350 0.046 0.000 0.263 104 E C 1.023 177.662 176.600 0.064 0.000 1.000 104 E CA 1.017 57.466 56.400 0.082 0.000 0.914 104 E CB 0.357 30.089 29.700 0.053 0.000 0.948 104 E HN 0.812 nan 8.360 nan 0.000 0.444 105 G N 1.966 110.796 108.800 0.050 0.000 2.417 105 G HA2 -0.380 3.607 3.960 0.046 0.000 0.233 105 G HA3 -0.380 3.607 3.960 0.046 0.000 0.233 105 G C 0.508 175.400 174.900 -0.014 0.000 1.103 105 G CA 0.414 45.525 45.100 0.017 0.000 0.647 105 G HN 0.555 nan 8.290 nan 0.000 0.512 106 E N 0.925 121.109 120.200 -0.027 0.000 2.418 106 E HA 0.531 4.908 4.350 0.046 0.000 0.261 106 E C 0.228 176.661 176.600 -0.278 0.000 1.070 106 E CA 0.106 56.387 56.400 -0.198 0.000 0.931 106 E CB 0.524 30.035 29.700 -0.315 0.000 0.954 106 E HN 0.366 nan 8.360 nan 0.000 0.439 107 Q N 2.129 121.686 119.800 -0.404 0.000 2.307 107 Q HA 0.350 4.717 4.340 0.046 0.000 0.262 107 Q C -1.716 174.006 176.000 -0.464 0.000 0.961 107 Q CA -0.384 55.253 55.803 -0.276 0.000 0.882 107 Q CB 0.781 29.428 28.738 -0.151 0.000 1.264 107 Q HN 0.503 nan 8.270 nan 0.000 0.446 108 Y N 2.321 122.635 120.300 0.023 0.000 2.429 108 Y HA 0.627 5.205 4.550 0.047 0.000 0.342 108 Y C -0.081 175.844 175.900 0.043 0.000 1.004 108 Y CA -0.758 57.359 58.100 0.029 0.000 1.075 108 Y CB 1.696 40.174 38.460 0.030 0.000 1.214 108 Y HN 0.407 nan 8.280 nan 0.000 0.455 109 M N 4.295 124.012 119.600 0.194 0.000 2.395 109 M HA 0.425 4.933 4.480 0.046 0.000 0.307 109 M C -1.287 175.088 176.300 0.124 0.000 1.091 109 M CA -0.797 54.578 55.300 0.125 0.000 0.919 109 M CB 2.037 34.681 32.600 0.074 0.000 1.662 109 M HN 0.629 nan 8.290 nan 0.000 0.440 110 F N 1.722 121.647 119.950 -0.043 0.000 2.440 110 F HA 0.975 5.528 4.527 0.043 0.000 0.328 110 F C -1.060 174.668 175.800 -0.120 0.000 1.070 110 F CA -1.008 56.714 58.000 -0.463 0.000 1.011 110 F CB 0.907 39.521 39.000 -0.642 0.000 1.226 110 F HN 0.524 nan 8.300 nan 0.000 0.491 111 F N -0.101 119.742 119.950 -0.178 0.000 2.807 111 F HA 0.504 5.060 4.527 0.050 0.000 0.316 111 F C -1.547 174.383 175.800 0.217 0.000 1.162 111 F CA -1.935 56.087 58.000 0.038 0.000 0.910 111 F CB 0.259 39.218 39.000 -0.068 0.000 1.314 111 F HN 0.839 nan 8.300 nan 0.000 0.454 112 C N 1.815 121.430 119.300 0.525 0.000 2.369 112 C HA 0.775 5.262 4.460 0.046 0.000 0.358 112 C C 1.307 176.510 174.990 0.356 0.000 1.274 112 C CA 0.413 59.657 59.018 0.377 0.000 1.935 112 C CB 0.051 27.946 27.740 0.259 0.000 2.431 112 C HN 1.047 nan 8.230 nan 0.000 0.545 113 A N 4.495 127.477 122.820 0.270 0.000 2.275 113 A HA 0.534 4.881 4.320 0.046 0.000 0.212 113 A C 1.212 178.765 177.584 -0.053 0.000 1.201 113 A CA 0.673 52.837 52.037 0.211 0.000 0.843 113 A CB -0.461 18.690 19.000 0.252 0.000 0.873 113 A HN 1.346 nan 8.150 nan 0.000 0.492 114 A N 0.325 123.008 122.820 -0.229 0.000 2.483 114 A HA 0.509 4.856 4.320 0.046 0.000 0.238 114 A C 0.910 177.921 177.584 -0.955 0.000 1.070 114 A CA 0.177 51.697 52.037 -0.861 0.000 0.770 114 A CB -0.265 18.178 19.000 -0.928 0.000 1.008 114 A HN 1.484 nan 8.150 nan 0.000 0.497 115 A N 1.511 123.523 122.820 -1.347 0.000 2.561 115 A HA 0.485 4.832 4.320 0.046 0.000 0.251 115 A C 1.548 179.008 177.584 -0.207 0.000 1.062 115 A CA 1.085 52.756 52.037 -0.611 0.000 0.761 115 A CB -1.088 17.648 19.000 -0.439 0.000 0.986 115 A HN 2.738 nan 8.150 nan 0.000 0.510 116 A N 1.671 124.443 122.820 -0.079 0.000 3.829 116 A HA -0.255 4.093 4.320 0.046 0.000 0.264 116 A C 1.353 179.004 177.584 0.110 0.000 0.998 116 A CA 1.781 53.837 52.037 0.032 0.000 1.270 116 A CB -2.881 16.146 19.000 0.047 0.000 1.063 116 A HN 1.082 nan 8.150 nan 0.000 0.879 117 H N -0.751 118.262 119.070 -0.095 0.000 2.326 117 H HA 0.064 4.648 4.556 0.047 0.000 0.301 117 H C 2.703 177.996 175.328 -0.058 0.000 1.081 117 H CA 1.219 57.228 56.048 -0.064 0.000 1.334 117 H CB -0.043 29.698 29.762 -0.035 0.000 1.385 117 H HN 0.824 nan 8.280 nan 0.000 0.504 118 A N 1.472 124.346 122.820 0.091 0.000 1.940 118 A HA -0.143 4.204 4.320 0.046 0.000 0.219 118 A C 2.608 180.172 177.584 -0.034 0.000 1.176 118 A CA 1.443 53.492 52.037 0.020 0.000 0.631 118 A CB -0.783 18.187 19.000 -0.049 0.000 0.814 118 A HN 0.464 nan 8.150 nan 0.000 0.446 119 A N -0.329 122.469 122.820 -0.037 0.000 1.933 119 A HA 0.220 4.567 4.320 0.046 0.000 0.218 119 A C 2.243 179.803 177.584 -0.040 0.000 1.175 119 A CA 1.735 53.744 52.037 -0.047 0.000 0.628 119 A CB -0.750 18.225 19.000 -0.042 0.000 0.814 119 A HN 1.124 nan 8.150 nan 0.000 0.444 120 A N -1.942 120.856 122.820 -0.036 0.000 2.259 120 A HA 0.483 4.830 4.320 0.046 0.000 0.208 120 A C 1.321 178.875 177.584 -0.051 0.000 1.201 120 A CA 1.093 53.099 52.037 -0.051 0.000 0.824 120 A CB -0.963 17.990 19.000 -0.078 0.000 0.838 120 A HN 2.073 nan 8.150 nan 0.000 0.485 121 A N -1.900 120.897 122.820 -0.039 0.000 3.194 121 A HA -0.142 4.205 4.320 0.046 0.000 0.235 121 A C 0.481 178.063 177.584 -0.004 0.000 1.339 121 A CA 0.735 52.757 52.037 -0.026 0.000 0.930 121 A CB -2.662 16.325 19.000 -0.022 0.000 1.101 121 A HN 0.455 nan 8.150 nan 0.000 0.713 122 M N 0.459 120.045 119.600 -0.022 0.000 3.254 122 M HA 0.227 4.734 4.480 0.046 0.000 0.257 122 M C 0.531 176.962 176.300 0.218 0.000 1.490 122 M CA 1.069 56.354 55.300 -0.026 0.000 1.620 122 M CB -0.649 31.785 32.600 -0.277 0.000 1.157 122 M HN 0.576 nan 8.290 nan 0.000 0.541 123 K N 0.128 120.634 120.400 0.176 0.000 2.615 123 K HA 0.900 5.247 4.320 0.046 0.000 0.291 123 K C -0.859 175.461 176.600 -0.467 0.000 1.017 123 K CA -1.096 55.120 56.287 -0.118 0.000 0.882 123 K CB 1.662 34.109 32.500 -0.089 0.000 1.522 123 K HN 0.345 nan 8.250 nan 0.000 0.412 124 G N 0.006 108.130 108.800 -1.125 0.000 2.490 124 G HA2 0.455 4.442 3.960 0.046 0.000 0.308 124 G HA3 0.455 4.442 3.960 0.046 0.000 0.308 124 G C -1.299 173.260 174.900 -0.568 0.000 1.286 124 G CA -0.273 44.392 45.100 -0.724 0.000 0.825 124 G HN 0.874 nan 8.290 nan 0.000 0.479 125 T N -1.776 112.759 114.554 -0.031 0.000 2.934 125 T HA 0.717 5.094 4.350 0.046 0.000 0.283 125 T C -0.396 174.540 174.700 0.394 0.000 1.005 125 T CA -0.566 61.619 62.100 0.141 0.000 1.041 125 T CB 1.854 70.790 68.868 0.113 0.000 1.042 125 T HN 1.033 nan 8.240 nan 0.000 0.505 126 L N 1.490 122.913 121.223 0.333 0.000 2.409 126 L HA 0.677 5.044 4.340 0.046 0.000 0.272 126 L C -1.084 175.901 176.870 0.192 0.000 0.980 126 L CA -0.259 54.753 54.840 0.286 0.000 0.826 126 L CB 2.039 44.288 42.059 0.316 0.000 1.268 126 L HN 0.940 nan 8.230 nan 0.000 0.407 127 T N 5.233 119.847 114.554 0.101 0.000 2.881 127 T HA 0.446 4.824 4.350 0.046 0.000 0.290 127 T C -0.374 174.332 174.700 0.011 0.000 1.000 127 T CA -0.507 61.645 62.100 0.086 0.000 0.978 127 T CB 1.594 70.511 68.868 0.082 0.000 0.997 127 T HN 0.415 nan 8.240 nan 0.000 0.443 128 L N 3.486 124.724 121.223 0.026 0.000 2.455 128 L HA 0.372 4.739 4.340 0.046 0.000 0.272 128 L C 0.640 177.514 176.870 0.006 0.000 1.174 128 L CA 0.337 55.173 54.840 -0.006 0.000 0.869 128 L CB 0.278 42.350 42.059 0.023 0.000 1.130 128 L HN 0.490 nan 8.230 nan 0.000 0.474 129 K N 0.000 120.394 120.400 -0.011 0.000 2.780 129 K HA 0.000 4.347 4.320 0.046 0.000 0.191 129 K CA 0.000 56.288 56.287 0.002 0.000 0.838 129 K CB 0.000 32.502 32.500 0.004 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543