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 1e5y_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 0.000 177.539 177.584 -0.075 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 1 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 2 E N -1.582 118.596 120.200 -0.036 0.000 4.510 2 E HA -0.302 4.048 4.350 0.000 0.000 0.189 2 E C 0.702 177.329 176.600 0.045 0.000 1.322 2 E CA 3.101 59.505 56.400 0.007 0.000 2.269 2 E CB -2.063 27.634 29.700 -0.005 0.000 1.885 2 E HN 1.308 nan 8.360 nan 0.000 0.337 3 c N 2.187 120.768 118.600 -0.032 0.000 2.404 3 c HA 0.717 5.287 4.570 0.000 0.000 0.325 3 c C 0.184 173.933 174.090 -0.568 0.000 1.363 3 c CA 0.158 56.463 56.329 -0.039 0.000 1.775 3 c CB -1.820 40.673 42.510 -0.029 0.000 2.254 3 c HN 0.500 nan 8.230 nan 0.000 0.568 4 S N -0.987 114.364 115.700 -0.583 0.000 2.550 4 S HA 0.780 5.250 4.470 0.000 0.000 0.270 4 S C -1.301 172.980 174.600 -0.532 0.000 1.145 4 S CA -0.603 57.105 58.200 -0.820 0.000 0.852 4 S CB 1.809 64.718 63.200 -0.486 0.000 1.119 4 S HN 0.090 nan 8.310 nan 0.000 0.465 5 V N 0.704 120.305 119.914 -0.522 0.000 3.007 5 V HA 0.626 4.747 4.120 0.000 0.000 0.311 5 V C -1.882 174.029 176.094 -0.305 0.000 1.120 5 V CA -0.651 61.483 62.300 -0.276 0.000 0.980 5 V CB 2.225 33.970 31.823 -0.129 0.000 1.033 5 V HN 1.046 nan 8.190 nan 0.000 0.429 6 D N 5.208 125.480 120.400 -0.213 0.000 2.256 6 D HA 0.534 5.174 4.640 0.000 0.000 0.240 6 D C -0.617 175.574 176.300 -0.181 0.000 1.062 6 D CA -0.015 53.870 54.000 -0.192 0.000 0.832 6 D CB 1.599 42.324 40.800 -0.125 0.000 1.135 6 D HN 0.316 nan 8.370 nan 0.000 0.484 7 I N 1.669 122.110 120.570 -0.216 0.000 2.530 7 I HA 0.309 4.479 4.170 0.000 0.000 0.297 7 I C 0.146 176.229 176.117 -0.055 0.000 1.011 7 I CA -0.708 60.475 61.300 -0.195 0.000 1.107 7 I CB 1.651 39.416 38.000 -0.393 0.000 1.285 7 I HN 0.143 nan 8.210 nan 0.000 0.436 8 Q N 2.907 122.731 119.800 0.040 0.000 2.365 8 Q HA 0.730 5.071 4.340 0.000 0.000 0.269 8 Q C -0.239 175.879 176.000 0.196 0.000 1.061 8 Q CA -0.809 55.057 55.803 0.105 0.000 0.816 8 Q CB 3.132 31.917 28.738 0.078 0.000 1.325 8 Q HN 0.881 nan 8.270 nan 0.000 0.446 9 G N 1.785 110.656 108.800 0.119 0.000 2.683 9 G HA2 0.438 4.398 3.960 0.000 0.000 0.299 9 G HA3 0.438 4.398 3.960 0.000 0.000 0.299 9 G C -0.851 173.911 174.900 -0.230 0.000 1.432 9 G CA -0.465 44.532 45.100 -0.172 0.000 0.978 9 G HN 0.625 nan 8.290 nan 0.000 0.513 10 N N 0.405 119.006 118.700 -0.164 0.000 2.776 10 N HA 0.349 5.089 4.740 0.000 0.000 0.319 10 N C -0.011 175.554 175.510 0.092 0.000 1.316 10 N CA -0.898 52.163 53.050 0.018 0.000 0.890 10 N CB 0.902 39.413 38.487 0.041 0.000 1.165 10 N HN 0.111 nan 8.380 nan 0.000 0.596 11 D N -1.107 119.375 120.400 0.137 0.000 2.340 11 D HA 0.006 4.646 4.640 0.000 0.000 0.220 11 D C 0.319 176.632 176.300 0.021 0.000 1.039 11 D CA 0.516 54.585 54.000 0.115 0.000 0.866 11 D CB 0.036 40.899 40.800 0.106 0.000 0.913 11 D HN 0.472 nan 8.370 nan 0.000 0.523 12 Q N -0.246 119.548 119.800 -0.010 0.000 2.220 12 Q HA 0.172 4.512 4.340 0.000 0.000 0.205 12 Q C 0.781 176.719 176.000 -0.103 0.000 0.865 12 Q CA -0.251 55.527 55.803 -0.042 0.000 0.960 12 Q CB 0.639 29.362 28.738 -0.026 0.000 1.097 12 Q HN 0.236 nan 8.270 nan 0.000 0.493 13 M N 0.578 120.085 119.600 -0.155 0.000 2.620 13 M HA -0.242 4.239 4.480 0.000 0.000 0.208 13 M C -1.494 174.613 176.300 -0.321 0.000 0.468 13 M CA 0.752 55.866 55.300 -0.309 0.000 0.603 13 M CB -0.770 31.615 32.600 -0.358 0.000 2.246 13 M HN 0.206 nan 8.290 nan 0.000 0.753 14 Q N 0.049 119.682 119.800 -0.279 0.000 2.423 14 Q HA 0.637 4.977 4.340 0.000 0.000 0.278 14 Q C -1.063 174.838 176.000 -0.164 0.000 1.097 14 Q CA -0.867 54.815 55.803 -0.202 0.000 0.809 14 Q CB 1.709 30.406 28.738 -0.069 0.000 1.391 14 Q HN 0.269 nan 8.270 nan 0.000 0.428 15 F N 1.879 121.800 119.950 -0.048 0.000 2.370 15 F HA 0.138 4.665 4.527 0.000 0.000 0.324 15 F C 1.555 177.381 175.800 0.044 0.000 1.116 15 F CA -0.951 57.062 58.000 0.021 0.000 1.123 15 F CB 0.644 39.752 39.000 0.181 0.000 1.238 15 F HN 0.592 nan 8.300 nan 0.000 0.536 16 N N -0.540 118.313 118.700 0.255 0.000 2.461 16 N HA -0.047 4.693 4.740 0.000 0.000 0.188 16 N C 0.100 175.694 175.510 0.141 0.000 1.134 16 N CA 0.441 53.577 53.050 0.143 0.000 0.878 16 N CB 0.237 38.776 38.487 0.086 0.000 0.972 16 N HN 0.525 nan 8.380 nan 0.000 0.456 17 T N -0.844 113.831 114.554 0.203 0.000 2.853 17 T HA 0.418 4.768 4.350 0.000 0.000 0.311 17 T C -1.148 173.785 174.700 0.387 0.000 1.307 17 T CA -0.712 61.518 62.100 0.217 0.000 1.019 17 T CB 0.986 69.942 68.868 0.146 0.000 1.264 17 T HN 0.097 nan 8.240 nan 0.000 0.497 18 N N 0.773 119.669 118.700 0.326 0.000 2.194 18 N HA 0.561 5.302 4.740 0.000 0.000 0.231 18 N C -0.815 174.847 175.510 0.254 0.000 1.247 18 N CA -0.281 52.930 53.050 0.267 0.000 0.884 18 N CB 1.514 40.069 38.487 0.113 0.000 1.146 18 N HN 0.700 nan 8.380 nan 0.000 0.516 19 A N 0.873 123.921 122.820 0.379 0.000 2.465 19 A HA 0.640 4.961 4.320 0.000 0.000 0.292 19 A C -1.400 176.367 177.584 0.305 0.000 1.041 19 A CA -0.409 51.824 52.037 0.326 0.000 0.718 19 A CB 0.933 20.036 19.000 0.172 0.000 1.266 19 A HN 0.093 nan 8.150 nan 0.000 0.403 20 I N 1.696 122.460 120.570 0.324 0.000 2.545 20 I HA 0.515 4.685 4.170 0.000 0.000 0.292 20 I C -0.445 175.734 176.117 0.104 0.000 1.040 20 I CA -0.461 60.936 61.300 0.163 0.000 1.068 20 I CB 2.811 40.871 38.000 0.100 0.000 1.251 20 I HN 0.596 nan 8.210 nan 0.000 0.424 21 T N 4.901 119.471 114.554 0.026 0.000 2.812 21 T HA 0.456 4.806 4.350 0.000 0.000 0.282 21 T C -0.381 174.230 174.700 -0.148 0.000 0.990 21 T CA -0.513 61.577 62.100 -0.016 0.000 0.960 21 T CB 1.947 70.828 68.868 0.021 0.000 0.948 21 T HN 0.144 nan 8.240 nan 0.000 0.438 22 V N 3.001 122.771 119.914 -0.241 0.000 2.394 22 V HA 0.281 4.401 4.120 0.000 0.000 0.282 22 V C 0.200 176.196 176.094 -0.164 0.000 1.031 22 V CA -0.758 61.288 62.300 -0.423 0.000 0.881 22 V CB 1.430 32.920 31.823 -0.555 0.000 0.982 22 V HN 0.880 nan 8.190 nan 0.000 0.451 23 D N 3.233 123.581 120.400 -0.087 0.000 2.348 23 D HA 0.132 4.772 4.640 0.000 0.000 0.253 23 D C 1.222 177.507 176.300 -0.026 0.000 1.161 23 D CA -0.122 53.862 54.000 -0.027 0.000 0.876 23 D CB 0.951 41.755 40.800 0.007 0.000 1.160 23 D HN 0.557 nan 8.370 nan 0.000 0.459 24 K N 1.651 122.042 120.400 -0.015 0.000 2.242 24 K HA -0.219 4.101 4.320 0.000 0.000 0.206 24 K C 1.383 177.981 176.600 -0.003 0.000 1.045 24 K CA 1.638 57.922 56.287 -0.006 0.000 0.930 24 K CB -0.018 32.485 32.500 0.005 0.000 0.726 24 K HN 0.498 nan 8.250 nan 0.000 0.462 25 S N -0.687 115.013 115.700 -0.000 0.000 2.607 25 S HA 0.027 4.497 4.470 0.000 0.000 0.224 25 S C 0.620 175.219 174.600 -0.001 0.000 0.969 25 S CA -0.281 57.919 58.200 0.000 0.000 0.927 25 S CB -0.579 62.622 63.200 0.002 0.000 0.772 25 S HN 0.212 nan 8.310 nan 0.000 0.533 26 c N 2.590 121.190 118.600 0.001 0.000 2.514 26 c HA 0.472 5.042 4.570 0.000 0.000 0.392 26 c C 1.529 175.609 174.090 -0.016 0.000 1.294 26 c CA -0.615 55.715 56.329 0.002 0.000 1.957 26 c CB 0.714 43.252 42.510 0.047 0.000 2.541 26 c HN 0.416 nan 8.230 nan 0.000 0.569 27 K N 0.859 121.244 120.400 -0.025 0.000 2.243 27 K HA 0.005 4.325 4.320 0.000 0.000 0.201 27 K C 0.872 177.442 176.600 -0.050 0.000 1.051 27 K CA 1.007 57.277 56.287 -0.028 0.000 0.970 27 K CB -0.012 32.474 32.500 -0.024 0.000 0.755 27 K HN 0.920 nan 8.250 nan 0.000 0.465 28 Q N -1.885 117.867 119.800 -0.080 0.000 2.565 28 Q HA 0.514 4.854 4.340 0.000 0.000 0.294 28 Q C -1.357 174.532 176.000 -0.186 0.000 1.005 28 Q CA -1.062 54.648 55.803 -0.154 0.000 0.771 28 Q CB 1.523 30.181 28.738 -0.133 0.000 1.486 28 Q HN -0.077 nan 8.270 nan 0.000 0.422 29 F N 0.277 119.869 119.950 -0.595 0.000 2.581 29 F HA 0.554 5.081 4.527 0.000 0.000 0.311 29 F C -1.482 173.990 175.800 -0.546 0.000 1.113 29 F CA -0.189 57.455 58.000 -0.592 0.000 0.935 29 F CB 2.679 41.219 39.000 -0.768 0.000 1.232 29 F HN 0.642 nan 8.300 nan 0.000 0.445 30 T N 5.037 119.033 114.554 -0.930 0.000 2.823 30 T HA 0.622 4.972 4.350 0.000 0.000 0.279 30 T C -1.081 173.177 174.700 -0.736 0.000 0.998 30 T CA -0.579 61.151 62.100 -0.617 0.000 0.994 30 T CB 1.663 70.262 68.868 -0.449 0.000 0.960 30 T HN 0.346 nan 8.240 nan 0.000 0.448 31 V N 4.555 124.152 119.914 -0.529 0.000 2.384 31 V HA 0.394 4.514 4.120 0.000 0.000 0.287 31 V C -0.331 175.484 176.094 -0.466 0.000 1.020 31 V CA -1.000 60.904 62.300 -0.661 0.000 0.850 31 V CB 1.449 32.574 31.823 -1.164 0.000 0.987 31 V HN 0.783 nan 8.190 nan 0.000 0.436 32 N N 4.635 123.101 118.700 -0.390 0.000 2.469 32 N HA 0.430 5.170 4.740 0.000 0.000 0.253 32 N C -0.892 174.490 175.510 -0.214 0.000 0.970 32 N CA -0.399 52.502 53.050 -0.248 0.000 0.940 32 N CB 2.339 40.705 38.487 -0.202 0.000 1.128 32 N HN 0.516 nan 8.380 nan 0.000 0.503 33 L N 2.275 123.416 121.223 -0.136 0.000 2.295 33 L HA 0.508 4.848 4.340 0.000 0.000 0.285 33 L C 0.011 176.902 176.870 0.035 0.000 1.035 33 L CA -0.226 54.587 54.840 -0.046 0.000 0.806 33 L CB 1.116 43.200 42.059 0.042 0.000 1.214 33 L HN 0.513 nan 8.230 nan 0.000 0.426 34 S N 2.588 118.329 115.700 0.068 0.000 2.634 34 S HA 0.547 5.017 4.470 0.000 0.000 0.296 34 S C -0.885 173.839 174.600 0.207 0.000 1.104 34 S CA -0.685 57.582 58.200 0.112 0.000 0.920 34 S CB 1.452 64.692 63.200 0.066 0.000 1.111 34 S HN 0.760 nan 8.310 nan 0.000 0.493 35 H N 2.355 121.492 119.070 0.111 0.000 2.736 35 H HA 0.495 5.051 4.556 0.000 0.000 0.271 35 H C -2.878 172.506 175.328 0.094 0.000 1.184 35 H CA -2.229 53.909 56.048 0.149 0.000 1.378 35 H CB 0.864 30.724 29.762 0.162 0.000 1.428 35 H HN 0.456 nan 8.280 nan 0.000 0.500 36 P HA 0.315 nan 4.420 nan 0.000 0.267 36 P C 0.497 177.948 177.300 0.252 0.000 1.200 36 P CA 0.847 64.064 63.100 0.194 0.000 0.772 36 P CB 1.256 33.033 31.700 0.128 0.000 0.855 37 G N 2.204 111.075 108.800 0.118 0.000 2.331 37 G HA2 -0.136 3.825 3.960 0.000 0.000 0.479 37 G HA3 -0.136 3.825 3.960 0.000 0.000 0.479 37 G C 0.001 174.899 174.900 -0.005 0.000 1.262 37 G CA -0.309 44.839 45.100 0.080 0.000 1.029 37 G HN 0.477 nan 8.290 nan 0.000 0.487 38 N N -0.747 117.943 118.700 -0.017 0.000 2.239 38 N HA 0.155 4.895 4.740 0.000 0.000 0.208 38 N C 0.782 176.249 175.510 -0.070 0.000 1.200 38 N CA -0.014 53.011 53.050 -0.042 0.000 0.895 38 N CB 0.961 39.439 38.487 -0.015 0.000 1.085 38 N HN 0.439 nan 8.380 nan 0.000 0.500 39 L N 3.566 124.746 121.223 -0.071 0.000 2.397 39 L HA 0.278 4.618 4.340 0.000 0.000 0.271 39 L C -1.879 174.917 176.870 -0.124 0.000 1.148 39 L CA -1.411 53.389 54.840 -0.067 0.000 0.825 39 L CB 0.534 42.583 42.059 -0.016 0.000 1.117 39 L HN -0.120 nan 8.230 nan 0.000 0.456 40 P HA 0.020 nan 4.420 nan 0.000 0.274 40 P C -0.132 177.142 177.300 -0.043 0.000 1.237 40 P CA -0.488 62.577 63.100 -0.059 0.000 0.793 40 P CB 0.973 32.663 31.700 -0.015 0.000 0.977 41 K N 1.922 122.315 120.400 -0.011 0.000 2.152 41 K HA -0.187 4.133 4.320 0.000 0.000 0.206 41 K C 1.564 178.261 176.600 0.162 0.000 1.048 41 K CA 1.794 58.112 56.287 0.051 0.000 0.933 41 K CB -0.319 32.231 32.500 0.083 0.000 0.721 41 K HN 0.454 nan 8.250 nan 0.000 0.447 42 N N -0.004 118.793 118.700 0.162 0.000 2.550 42 N HA -0.093 4.648 4.740 0.000 0.000 0.186 42 N C 1.217 176.917 175.510 0.316 0.000 1.110 42 N CA 0.891 54.091 53.050 0.249 0.000 0.912 42 N CB 0.260 38.834 38.487 0.145 0.000 0.968 42 N HN 0.085 nan 8.380 nan 0.000 0.448 43 V N -0.765 119.253 119.914 0.174 0.000 3.090 43 V HA 0.274 4.394 4.120 0.000 0.000 0.237 43 V C 0.632 176.650 176.094 -0.127 0.000 1.209 43 V CA 0.504 62.877 62.300 0.122 0.000 1.209 43 V CB 0.099 31.959 31.823 0.061 0.000 0.971 43 V HN 0.261 nan 8.190 nan 0.000 0.477 44 M N 1.138 120.572 119.600 -0.277 0.000 3.404 44 M HA 0.555 5.035 4.480 0.000 0.000 0.398 44 M C 0.234 176.193 176.300 -0.567 0.000 1.599 44 M CA -0.454 54.579 55.300 -0.445 0.000 0.696 44 M CB 0.244 32.758 32.600 -0.142 0.000 1.427 44 M HN 0.151 nan 8.290 nan 0.000 0.502 45 G N 0.541 108.917 108.800 -0.707 0.000 2.527 45 G HA2 0.435 4.395 3.960 0.000 0.000 0.248 45 G HA3 0.435 4.395 3.960 0.000 0.000 0.248 45 G C -0.833 173.888 174.900 -0.297 0.000 1.231 45 G CA -0.086 44.868 45.100 -0.243 0.000 0.838 45 G HN 0.616 nan 8.290 nan 0.000 0.570 46 H N -0.235 118.940 119.070 0.175 0.000 2.895 46 H HA 0.397 4.953 4.556 0.000 0.000 0.373 46 H C 0.005 175.496 175.328 0.273 0.000 1.174 46 H CA -0.698 55.457 56.048 0.179 0.000 1.144 46 H CB 2.168 31.965 29.762 0.057 0.000 1.793 46 H HN 0.806 nan 8.280 nan 0.000 0.551 47 N N -0.172 118.802 118.700 0.456 0.000 2.774 47 N HA 0.312 5.052 4.740 0.000 0.000 0.264 47 N C -1.548 174.266 175.510 0.506 0.000 1.415 47 N CA -0.924 52.376 53.050 0.417 0.000 0.815 47 N CB 2.654 41.349 38.487 0.346 0.000 1.514 47 N HN 0.432 nan 8.380 nan 0.000 0.523 48 W N 1.559 122.995 121.300 0.226 0.000 2.554 48 W HA 0.593 5.254 4.660 0.000 0.000 0.324 48 W C -2.013 174.520 176.519 0.024 0.000 1.018 48 W CA -0.358 57.078 57.345 0.152 0.000 1.243 48 W CB 1.175 30.641 29.460 0.009 0.000 1.345 48 W HN 0.337 nan 8.180 nan 0.000 0.441 49 V N 7.478 127.032 119.914 -0.599 0.000 2.656 49 V HA 0.512 4.633 4.120 0.000 0.000 0.307 49 V C -1.020 174.362 176.094 -1.186 0.000 1.051 49 V CA -1.030 60.855 62.300 -0.692 0.000 0.893 49 V CB 1.499 32.929 31.823 -0.654 0.000 0.999 49 V HN 0.426 nan 8.190 nan 0.000 0.426 50 L N 4.563 125.319 121.223 -0.777 0.000 2.346 50 L HA 0.953 5.293 4.340 0.000 0.000 0.276 50 L C 0.021 176.773 176.870 -0.198 0.000 1.006 50 L CA 0.590 55.080 54.840 -0.584 0.000 0.817 50 L CB 1.919 43.650 42.059 -0.546 0.000 1.272 50 L HN 0.973 nan 8.230 nan 0.000 0.421 51 S N 0.915 116.654 115.700 0.064 0.000 2.757 51 S HA 0.709 5.180 4.470 0.000 0.000 0.285 51 S C -0.448 174.319 174.600 0.277 0.000 1.196 51 S CA -0.172 58.139 58.200 0.184 0.000 0.856 51 S CB 0.876 64.232 63.200 0.259 0.000 1.212 51 S HN 0.828 nan 8.310 nan 0.000 0.516 52 T N -1.074 113.601 114.554 0.202 0.000 2.849 52 T HA 0.679 5.029 4.350 0.000 0.000 0.284 52 T C 1.637 176.354 174.700 0.028 0.000 1.004 52 T CA -0.262 61.885 62.100 0.078 0.000 1.021 52 T CB 0.637 69.494 68.868 -0.017 0.000 1.013 52 T HN 1.303 nan 8.240 nan 0.000 0.527 53 A N 1.126 123.918 122.820 -0.047 0.000 1.948 53 A HA 0.068 4.388 4.320 0.000 0.000 0.220 53 A C 2.570 180.111 177.584 -0.072 0.000 1.177 53 A CA 1.901 53.904 52.037 -0.057 0.000 0.636 53 A CB -1.509 17.444 19.000 -0.078 0.000 0.815 53 A HN 1.217 nan 8.150 nan 0.000 0.449 54 A N -0.892 121.889 122.820 -0.065 0.000 2.067 54 A HA -0.080 4.241 4.320 0.000 0.000 0.219 54 A C 1.602 179.155 177.584 -0.053 0.000 1.158 54 A CA 1.651 53.652 52.037 -0.059 0.000 0.661 54 A CB -0.277 18.693 19.000 -0.051 0.000 0.801 54 A HN 0.442 nan 8.150 nan 0.000 0.452 55 D N -1.284 119.096 120.400 -0.034 0.000 2.346 55 D HA 0.019 4.659 4.640 0.000 0.000 0.206 55 D C 1.740 177.999 176.300 -0.067 0.000 1.001 55 D CA 0.453 54.439 54.000 -0.024 0.000 0.871 55 D CB -0.134 40.682 40.800 0.027 0.000 0.943 55 D HN 0.516 nan 8.370 nan 0.000 0.518 56 M N 0.620 120.134 119.600 -0.145 0.000 2.088 56 M HA -0.350 4.131 4.480 0.000 0.000 0.256 56 M C 2.150 178.198 176.300 -0.420 0.000 1.071 56 M CA 1.815 56.853 55.300 -0.437 0.000 1.097 56 M CB 0.083 32.353 32.600 -0.550 0.000 1.315 56 M HN -0.166 nan 8.290 nan 0.000 0.406 57 Q N 0.032 119.672 119.800 -0.267 0.000 2.061 57 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 57 Q C 1.881 177.801 176.000 -0.133 0.000 0.984 57 Q CA 2.502 58.188 55.803 -0.195 0.000 0.846 57 Q CB -1.020 27.637 28.738 -0.136 0.000 0.902 57 Q HN 0.687 nan 8.270 nan 0.000 0.421 58 G N -0.756 107.988 108.800 -0.094 0.000 2.418 58 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 58 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 58 G C 1.446 176.326 174.900 -0.033 0.000 1.158 58 G CA 0.975 46.044 45.100 -0.052 0.000 0.771 58 G HN 0.311 nan 8.290 nan 0.000 0.545 59 V N 0.365 120.264 119.914 -0.024 0.000 2.358 59 V HA -0.149 3.971 4.120 0.000 0.000 0.246 59 V C 2.987 179.113 176.094 0.054 0.000 1.047 59 V CA 1.341 63.672 62.300 0.051 0.000 1.035 59 V CB -0.283 31.651 31.823 0.184 0.000 0.658 59 V HN 0.239 nan 8.190 nan 0.000 0.452 60 V N 0.002 119.896 119.914 -0.034 0.000 2.295 60 V HA -0.269 3.851 4.120 0.000 0.000 0.246 60 V C 2.595 178.677 176.094 -0.020 0.000 1.049 60 V CA 2.725 65.011 62.300 -0.023 0.000 1.024 60 V CB -0.850 30.883 31.823 -0.151 0.000 0.648 60 V HN 0.628 nan 8.190 nan 0.000 0.447 61 T N -0.555 113.973 114.554 -0.043 0.000 2.777 61 T HA -0.169 4.182 4.350 0.000 0.000 0.266 61 T C 1.580 176.274 174.700 -0.010 0.000 1.040 61 T CA 1.602 63.682 62.100 -0.032 0.000 1.141 61 T CB -0.333 68.511 68.868 -0.041 0.000 0.868 61 T HN 0.450 nan 8.240 nan 0.000 0.444 62 D N 0.695 121.095 120.400 -0.001 0.000 2.277 62 D HA 0.061 4.701 4.640 0.000 0.000 0.208 62 D C 2.276 178.592 176.300 0.026 0.000 0.962 62 D CA 0.667 54.671 54.000 0.008 0.000 0.865 62 D CB -0.597 40.206 40.800 0.005 0.000 0.939 62 D HN 0.466 nan 8.370 nan 0.000 0.510 63 G N 1.000 109.827 108.800 0.046 0.000 2.404 63 G HA2 -0.258 3.703 3.960 0.000 0.000 0.215 63 G HA3 -0.258 3.703 3.960 0.000 0.000 0.215 63 G C 1.553 176.542 174.900 0.148 0.000 1.174 63 G CA 0.609 45.763 45.100 0.089 0.000 0.780 63 G HN 0.199 nan 8.290 nan 0.000 0.537 64 M N 0.917 120.567 119.600 0.084 0.000 2.082 64 M HA -0.079 4.401 4.480 0.000 0.000 0.258 64 M C 2.779 179.152 176.300 0.122 0.000 1.069 64 M CA 1.988 57.327 55.300 0.065 0.000 1.102 64 M CB -0.174 32.398 32.600 -0.048 0.000 1.336 64 M HN 0.285 nan 8.290 nan 0.000 0.404 65 A N -0.594 122.259 122.820 0.055 0.000 1.940 65 A HA -0.149 4.172 4.320 0.000 0.000 0.219 65 A C 2.083 179.679 177.584 0.020 0.000 1.176 65 A CA 2.214 54.269 52.037 0.031 0.000 0.631 65 A CB -0.885 18.121 19.000 0.009 0.000 0.814 65 A HN 0.636 nan 8.150 nan 0.000 0.446 66 S N -1.229 114.481 115.700 0.017 0.000 2.453 66 S HA 0.356 4.827 4.470 0.000 0.000 0.231 66 S C 1.135 175.663 174.600 -0.120 0.000 1.005 66 S CA 0.831 59.008 58.200 -0.037 0.000 0.949 66 S CB -0.545 62.634 63.200 -0.036 0.000 0.774 66 S HN 1.774 nan 8.310 nan 0.000 0.510 67 G N 0.621 109.308 108.800 -0.189 0.000 2.699 67 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 67 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 67 G C 0.056 174.363 174.900 -0.988 0.000 1.301 67 G CA -0.267 44.548 45.100 -0.475 0.000 0.816 67 G HN 0.274 nan 8.290 nan 0.000 0.595 68 L N 0.209 120.790 121.223 -1.071 0.000 2.083 68 L HA 0.060 4.400 4.340 0.000 0.000 0.209 68 L C 2.259 178.900 176.870 -0.381 0.000 1.083 68 L CA 3.100 57.430 54.840 -0.850 0.000 0.752 68 L CB -0.442 41.406 42.059 -0.352 0.000 0.899 68 L HN 0.822 nan 8.230 nan 0.000 0.433 69 D N -0.763 119.485 120.400 -0.254 0.000 2.219 69 D HA -0.164 4.476 4.640 0.000 0.000 0.205 69 D C 1.292 177.522 176.300 -0.116 0.000 0.970 69 D CA 1.000 54.920 54.000 -0.134 0.000 0.851 69 D CB 0.071 40.813 40.800 -0.097 0.000 0.943 69 D HN 0.198 nan 8.370 nan 0.000 0.488 70 K N 0.718 121.020 120.400 -0.163 0.000 2.500 70 K HA 0.079 4.400 4.320 0.000 0.000 0.206 70 K C -0.239 176.308 176.600 -0.088 0.000 1.034 70 K CA -0.047 56.179 56.287 -0.102 0.000 1.179 70 K CB 0.152 32.594 32.500 -0.096 0.000 0.884 70 K HN 0.039 nan 8.250 nan 0.000 0.493 71 D N 0.511 120.848 120.400 -0.104 0.000 2.751 71 D HA -0.221 4.419 4.640 0.000 0.000 0.233 71 D C -0.685 175.657 176.300 0.070 0.000 1.149 71 D CA 0.626 54.628 54.000 0.004 0.000 0.682 71 D CB -1.850 39.014 40.800 0.106 0.000 1.068 71 D HN 0.319 nan 8.370 nan 0.000 0.429 72 Y N -2.488 117.801 120.300 -0.018 0.000 3.225 72 Y HA -0.273 4.277 4.550 0.001 0.000 0.211 72 Y C 0.489 176.374 175.900 -0.025 0.000 1.223 72 Y CA 0.607 58.676 58.100 -0.051 0.000 1.284 72 Y CB -1.307 37.094 38.460 -0.099 0.000 1.367 72 Y HN 0.380 nan 8.280 nan 0.000 0.566 73 L N 0.333 121.578 121.223 0.036 0.000 2.436 73 L HA 0.321 4.661 4.340 0.000 0.000 0.268 73 L C 0.192 177.039 176.870 -0.039 0.000 0.974 73 L CA -1.155 53.678 54.840 -0.013 0.000 0.826 73 L CB 2.089 44.074 42.059 -0.123 0.000 1.291 73 L HN 0.059 nan 8.230 nan 0.000 0.406 74 K N 4.720 125.105 120.400 -0.025 0.000 2.436 74 K HA 0.188 4.508 4.320 0.000 0.000 0.282 74 K C -2.286 174.290 176.600 -0.040 0.000 1.044 74 K CA -1.110 55.162 56.287 -0.024 0.000 1.028 74 K CB 0.701 33.195 32.500 -0.010 0.000 0.919 74 K HN 0.179 nan 8.250 nan 0.000 0.474 75 P HA -0.087 nan 4.420 nan 0.000 0.262 75 P C -1.158 176.135 177.300 -0.012 0.000 1.182 75 P CA 0.521 63.608 63.100 -0.022 0.000 0.761 75 P CB 0.337 32.029 31.700 -0.012 0.000 0.795 76 D N 0.122 120.520 120.400 -0.004 0.000 2.708 76 D HA -0.196 4.445 4.640 0.000 0.000 0.236 76 D C -0.058 176.245 176.300 0.005 0.000 1.146 76 D CA 0.989 54.995 54.000 0.011 0.000 0.662 76 D CB -0.986 39.825 40.800 0.017 0.000 1.059 76 D HN 0.453 nan 8.370 nan 0.000 0.428 77 D N 0.466 120.860 120.400 -0.010 0.000 2.382 77 D HA 0.059 4.699 4.640 0.000 0.000 0.259 77 D C 1.202 177.509 176.300 0.012 0.000 1.224 77 D CA 0.241 54.239 54.000 -0.002 0.000 0.894 77 D CB 0.739 41.531 40.800 -0.013 0.000 1.127 77 D HN 0.152 nan 8.370 nan 0.000 0.487 78 S N 3.591 119.302 115.700 0.019 0.000 2.555 78 S HA -0.047 4.423 4.470 0.000 0.000 0.230 78 S C 1.480 176.100 174.600 0.032 0.000 0.978 78 S CA 0.230 58.446 58.200 0.026 0.000 0.934 78 S CB 0.100 63.315 63.200 0.024 0.000 0.766 78 S HN 0.484 nan 8.310 nan 0.000 0.533 79 R N 0.586 121.106 120.500 0.033 0.000 2.276 79 R HA 0.235 4.575 4.340 0.000 0.000 0.196 79 R C -0.368 175.965 176.300 0.055 0.000 0.961 79 R CA 0.089 56.217 56.100 0.047 0.000 1.024 79 R CB 0.088 30.416 30.300 0.046 0.000 0.940 79 R HN 0.268 nan 8.270 nan 0.000 0.480 80 V N 1.759 121.696 119.914 0.037 0.000 2.406 80 V HA 0.096 4.217 4.120 0.000 0.000 0.272 80 V C 1.334 177.435 176.094 0.012 0.000 1.043 80 V CA -0.023 62.289 62.300 0.021 0.000 0.915 80 V CB 1.412 33.234 31.823 -0.002 0.000 0.988 80 V HN 0.175 nan 8.190 nan 0.000 0.466 81 I N 3.454 124.000 120.570 -0.041 0.000 2.480 81 I HA 0.238 4.408 4.170 0.000 0.000 0.251 81 I C 1.027 177.072 176.117 -0.120 0.000 1.124 81 I CA 1.082 62.325 61.300 -0.094 0.000 1.444 81 I CB 0.155 38.034 38.000 -0.202 0.000 1.098 81 I HN 0.707 nan 8.210 nan 0.000 0.428 82 A N 0.014 122.758 122.820 -0.126 0.000 2.594 82 A HA 0.652 4.972 4.320 0.000 0.000 0.296 82 A C -1.301 176.359 177.584 0.126 0.000 1.061 82 A CA -0.471 51.549 52.037 -0.028 0.000 0.689 82 A CB 0.783 19.638 19.000 -0.241 0.000 1.280 82 A HN 0.473 nan 8.150 nan 0.000 0.406 83 H N -1.250 117.881 119.070 0.101 0.000 3.037 83 H HA 0.829 5.385 4.556 0.000 0.000 0.355 83 H C -0.164 175.275 175.328 0.186 0.000 1.263 83 H CA -0.150 55.984 56.048 0.143 0.000 1.129 83 H CB 1.181 30.975 29.762 0.053 0.000 1.861 83 H HN 0.850 nan 8.280 nan 0.000 0.546 84 T N -1.005 113.650 114.554 0.168 0.000 2.884 84 T HA 0.446 4.796 4.350 0.000 0.000 0.277 84 T C 0.156 174.956 174.700 0.167 0.000 0.976 84 T CA -1.207 60.941 62.100 0.079 0.000 0.956 84 T CB 1.120 70.089 68.868 0.168 0.000 1.113 84 T HN 0.650 nan 8.240 nan 0.000 0.554 85 K N -0.343 120.139 120.400 0.136 0.000 2.149 85 K HA 0.413 4.733 4.320 0.000 0.000 0.245 85 K C -0.406 176.328 176.600 0.223 0.000 1.024 85 K CA -0.746 55.650 56.287 0.182 0.000 0.899 85 K CB 0.146 32.719 32.500 0.121 0.000 1.038 85 K HN 0.381 nan 8.250 nan 0.000 0.496 86 L N 2.893 124.249 121.223 0.220 0.000 2.319 86 L HA 0.310 4.650 4.340 0.000 0.000 0.280 86 L C -0.612 176.385 176.870 0.213 0.000 1.099 86 L CA 0.175 55.168 54.840 0.256 0.000 0.828 86 L CB 0.168 42.393 42.059 0.278 0.000 1.150 86 L HN 0.449 nan 8.230 nan 0.000 0.442 87 I N 1.969 122.677 120.570 0.231 0.000 2.530 87 I HA 0.842 5.012 4.170 0.000 0.000 0.297 87 I C 0.468 176.712 176.117 0.211 0.000 1.011 87 I CA -0.665 60.752 61.300 0.194 0.000 1.107 87 I CB 1.720 39.838 38.000 0.196 0.000 1.285 87 I HN 0.600 nan 8.210 nan 0.000 0.436 88 G N 2.852 111.706 108.800 0.089 0.000 2.543 88 G HA2 0.428 4.388 3.960 0.000 0.000 0.290 88 G HA3 0.428 4.388 3.960 0.000 0.000 0.290 88 G C -0.191 174.523 174.900 -0.309 0.000 1.310 88 G CA -0.517 44.542 45.100 -0.068 0.000 1.025 88 G HN 0.923 nan 8.290 nan 0.000 0.502 89 S N -1.285 114.021 115.700 -0.657 0.000 2.552 89 S HA 0.386 4.856 4.470 0.000 0.000 0.289 89 S C 1.499 175.975 174.600 -0.207 0.000 1.304 89 S CA 0.502 58.329 58.200 -0.622 0.000 1.063 89 S CB 0.872 63.823 63.200 -0.416 0.000 0.848 89 S HN 2.372 nan 8.310 nan 0.000 0.499 90 G N 1.781 110.527 108.800 -0.090 0.000 2.284 90 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 90 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 90 G C -0.083 174.820 174.900 0.005 0.000 0.997 90 G CA 0.478 45.564 45.100 -0.023 0.000 0.621 90 G HN 0.815 nan 8.290 nan 0.000 0.534 91 E N -0.075 120.133 120.200 0.015 0.000 2.322 91 E HA 0.663 5.013 4.350 0.000 0.000 0.257 91 E C 0.042 176.685 176.600 0.072 0.000 1.155 91 E CA -0.358 56.066 56.400 0.040 0.000 0.936 91 E CB 0.949 30.678 29.700 0.047 0.000 1.130 91 E HN 0.217 nan 8.360 nan 0.000 0.465 92 K N 0.731 121.166 120.400 0.059 0.000 2.527 92 K HA 0.405 4.725 4.320 0.000 0.000 0.260 92 K C -2.165 174.459 176.600 0.041 0.000 0.937 92 K CA -0.492 55.825 56.287 0.050 0.000 0.826 92 K CB 2.012 34.526 32.500 0.023 0.000 1.359 92 K HN 0.404 nan 8.250 nan 0.000 0.434 93 D N 0.279 120.698 120.400 0.031 0.000 2.609 93 D HA 0.599 5.240 4.640 0.000 0.000 0.239 93 D C -1.601 174.683 176.300 -0.026 0.000 1.229 93 D CA -0.240 53.769 54.000 0.014 0.000 0.808 93 D CB 2.059 42.887 40.800 0.047 0.000 1.448 93 D HN 0.456 nan 8.370 nan 0.000 0.433 94 S N 0.248 115.919 115.700 -0.048 0.000 2.548 94 S HA 0.697 5.168 4.470 0.000 0.000 0.286 94 S C -1.456 173.096 174.600 -0.081 0.000 1.098 94 S CA -0.731 57.412 58.200 -0.095 0.000 0.930 94 S CB 1.946 65.079 63.200 -0.111 0.000 1.070 94 S HN 0.377 nan 8.310 nan 0.000 0.480 95 V N 2.493 122.350 119.914 -0.095 0.000 2.588 95 V HA 0.698 4.818 4.120 0.000 0.000 0.304 95 V C -0.907 175.181 176.094 -0.011 0.000 1.042 95 V CA -0.066 62.219 62.300 -0.024 0.000 0.877 95 V CB 2.014 33.865 31.823 0.048 0.000 0.996 95 V HN 0.958 nan 8.190 nan 0.000 0.425 96 T N 8.001 122.559 114.554 0.005 0.000 2.797 96 T HA 0.710 5.060 4.350 0.000 0.000 0.279 96 T C -0.775 173.981 174.700 0.092 0.000 0.991 96 T CA -0.083 61.992 62.100 -0.042 0.000 0.979 96 T CB 0.821 69.629 68.868 -0.099 0.000 0.943 96 T HN 0.639 nan 8.240 nan 0.000 0.444 97 F N -0.345 119.617 119.950 0.020 0.000 2.620 97 F HA 0.682 5.209 4.527 0.000 0.000 0.320 97 F C -0.545 175.284 175.800 0.048 0.000 1.069 97 F CA -1.515 56.511 58.000 0.043 0.000 0.953 97 F CB 0.883 39.928 39.000 0.075 0.000 1.322 97 F HN 0.223 nan 8.300 nan 0.000 0.479 98 D N 1.448 121.952 120.400 0.173 0.000 2.351 98 D HA 0.134 4.774 4.640 0.000 0.000 0.251 98 D C 1.046 177.415 176.300 0.115 0.000 1.137 98 D CA -0.040 54.004 54.000 0.074 0.000 0.879 98 D CB 2.417 43.270 40.800 0.090 0.000 1.181 98 D HN 0.475 nan 8.370 nan 0.000 0.448 99 V N 2.298 122.211 119.914 -0.002 0.000 3.141 99 V HA -0.184 3.937 4.120 0.000 0.000 0.265 99 V C 2.187 178.316 176.094 0.059 0.000 1.126 99 V CA 1.480 63.792 62.300 0.020 0.000 1.141 99 V CB -0.428 31.368 31.823 -0.045 0.000 0.743 99 V HN 0.560 nan 8.190 nan 0.000 0.492 100 S N -0.124 115.612 115.700 0.059 0.000 2.515 100 S HA -0.102 4.368 4.470 0.000 0.000 0.231 100 S C 1.586 176.229 174.600 0.071 0.000 0.987 100 S CA 0.604 58.837 58.200 0.056 0.000 0.936 100 S CB -0.328 62.899 63.200 0.045 0.000 0.766 100 S HN 0.644 nan 8.310 nan 0.000 0.528 101 K N 0.694 121.151 120.400 0.095 0.000 2.487 101 K HA 0.293 4.613 4.320 0.000 0.000 0.192 101 K C -0.044 176.589 176.600 0.055 0.000 1.027 101 K CA 0.154 56.492 56.287 0.085 0.000 1.054 101 K CB -0.099 32.462 32.500 0.102 0.000 0.824 101 K HN 0.406 nan 8.250 nan 0.000 0.510 102 L N 1.518 122.765 121.223 0.041 0.000 2.330 102 L HA 0.413 4.753 4.340 0.000 0.000 0.271 102 L C -0.325 176.622 176.870 0.129 0.000 1.013 102 L CA -1.047 53.789 54.840 -0.007 0.000 0.816 102 L CB 1.602 43.576 42.059 -0.141 0.000 1.287 102 L HN -0.017 nan 8.230 nan 0.000 0.435 103 K N 0.282 120.840 120.400 0.264 0.000 2.477 103 K HA 0.464 4.784 4.320 0.000 0.000 0.255 103 K C -1.078 175.639 176.600 0.195 0.000 0.952 103 K CA -0.888 55.506 56.287 0.179 0.000 0.826 103 K CB 2.541 35.126 32.500 0.143 0.000 1.331 103 K HN 0.473 nan 8.250 nan 0.000 0.437 104 E N 0.424 120.693 120.200 0.116 0.000 2.384 104 E HA 0.197 4.547 4.350 0.000 0.000 0.266 104 E C 0.496 177.132 176.600 0.061 0.000 1.012 104 E CA 1.196 57.650 56.400 0.089 0.000 0.901 104 E CB 0.293 30.028 29.700 0.058 0.000 0.967 104 E HN 0.874 nan 8.360 nan 0.000 0.435 105 G N 3.600 112.425 108.800 0.042 0.000 2.175 105 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 105 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 105 G C 0.058 174.932 174.900 -0.044 0.000 0.982 105 G CA 0.319 45.421 45.100 0.003 0.000 0.641 105 G HN 0.576 nan 8.290 nan 0.000 0.527 106 E N 0.449 120.597 120.200 -0.087 0.000 2.179 106 E HA 0.553 4.904 4.350 0.000 0.000 0.275 106 E C 0.171 176.487 176.600 -0.473 0.000 0.945 106 E CA -0.639 55.591 56.400 -0.284 0.000 0.792 106 E CB 0.677 30.168 29.700 -0.349 0.000 1.125 106 E HN 0.391 nan 8.360 nan 0.000 0.397 107 Q N 2.685 122.243 119.800 -0.403 0.000 2.288 107 Q HA 0.219 4.559 4.340 0.000 0.000 0.258 107 Q C -1.245 174.462 176.000 -0.488 0.000 0.957 107 Q CA -0.096 55.522 55.803 -0.308 0.000 0.919 107 Q CB 0.840 29.486 28.738 -0.152 0.000 1.185 107 Q HN 0.440 nan 8.270 nan 0.000 0.408 108 Y N 1.156 121.480 120.300 0.041 0.000 2.487 108 Y HA 0.508 5.058 4.550 0.000 0.000 0.337 108 Y C 0.026 175.966 175.900 0.067 0.000 1.076 108 Y CA -0.999 57.133 58.100 0.053 0.000 1.115 108 Y CB 1.294 39.791 38.460 0.062 0.000 1.235 108 Y HN 0.412 nan 8.280 nan 0.000 0.468 109 M N 3.539 123.282 119.600 0.238 0.000 2.464 109 M HA 0.380 4.860 4.480 0.000 0.000 0.308 109 M C -1.140 175.292 176.300 0.221 0.000 1.127 109 M CA -1.177 54.232 55.300 0.181 0.000 0.913 109 M CB 1.443 34.133 32.600 0.151 0.000 1.689 109 M HN 0.622 nan 8.290 nan 0.000 0.445 110 F N 2.026 121.993 119.950 0.029 0.000 2.492 110 F HA 0.975 5.502 4.527 0.000 0.000 0.327 110 F C -1.085 174.677 175.800 -0.064 0.000 1.079 110 F CA -1.253 56.494 58.000 -0.422 0.000 0.967 110 F CB 1.151 39.817 39.000 -0.556 0.000 1.169 110 F HN 0.522 nan 8.300 nan 0.000 0.472 111 F N 0.201 120.163 119.950 0.020 0.000 2.807 111 F HA 0.550 5.077 4.527 0.000 0.000 0.316 111 F C -1.590 174.358 175.800 0.247 0.000 1.162 111 F CA -1.946 56.154 58.000 0.167 0.000 0.910 111 F CB 0.322 39.327 39.000 0.007 0.000 1.314 111 F HN 0.859 nan 8.300 nan 0.000 0.454 112 C N 1.391 120.910 119.300 0.365 0.000 2.341 112 C HA 0.687 5.147 4.460 0.000 0.000 0.338 112 C C 1.296 176.490 174.990 0.341 0.000 1.257 112 C CA 0.632 59.829 59.018 0.298 0.000 1.883 112 C CB 0.778 28.635 27.740 0.195 0.000 2.334 112 C HN 1.061 nan 8.230 nan 0.000 0.524 113 T N 1.846 116.576 114.554 0.293 0.000 3.105 113 T HA 0.198 4.549 4.350 0.000 0.000 0.253 113 T C 0.181 174.903 174.700 0.037 0.000 1.047 113 T CA -0.210 62.024 62.100 0.222 0.000 0.944 113 T CB -0.355 68.656 68.868 0.237 0.000 1.016 113 T HN 0.595 nan 8.240 nan 0.000 0.544 114 F N 3.593 123.454 119.950 -0.148 0.000 2.572 114 F HA 0.338 4.865 4.527 0.000 0.000 0.370 114 F C -2.303 173.123 175.800 -0.623 0.000 1.103 114 F CA -2.288 55.375 58.000 -0.561 0.000 1.286 114 F CB 0.445 39.049 39.000 -0.660 0.000 1.105 114 F HN -0.049 nan 8.300 nan 0.000 0.583 115 P HA 0.072 nan 4.420 nan 0.000 0.256 115 P C 0.429 177.687 177.300 -0.071 0.000 1.173 115 P CA 1.976 64.816 63.100 -0.434 0.000 0.768 115 P CB 0.071 31.437 31.700 -0.557 0.000 0.758 116 G N 2.732 111.529 108.800 -0.005 0.000 2.267 116 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 116 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 116 G C 1.138 176.153 174.900 0.192 0.000 0.998 116 G CA 0.317 45.471 45.100 0.090 0.000 0.620 116 G HN 0.660 nan 8.290 nan 0.000 0.529 117 H N 1.122 120.227 119.070 0.059 0.000 2.457 117 H HA -0.033 4.524 4.556 0.001 0.000 0.294 117 H C 2.900 178.218 175.328 -0.017 0.000 1.064 117 H CA 1.336 57.399 56.048 0.025 0.000 1.330 117 H CB 0.096 29.900 29.762 0.069 0.000 1.395 117 H HN 0.663 nan 8.280 nan 0.000 0.541 118 S N 0.881 116.655 115.700 0.123 0.000 2.474 118 S HA -0.072 4.398 4.470 0.000 0.000 0.235 118 S C 2.334 176.936 174.600 0.004 0.000 0.997 118 S CA 0.508 58.747 58.200 0.066 0.000 0.949 118 S CB -0.147 63.073 63.200 0.033 0.000 0.766 118 S HN 0.443 nan 8.310 nan 0.000 0.517 119 A N 1.913 124.733 122.820 -0.000 0.000 1.948 119 A HA 0.056 4.376 4.320 0.000 0.000 0.220 119 A C 2.215 179.782 177.584 -0.028 0.000 1.177 119 A CA 1.592 53.618 52.037 -0.020 0.000 0.636 119 A CB -0.553 18.439 19.000 -0.012 0.000 0.815 119 A HN 0.589 nan 8.150 nan 0.000 0.449 120 L N -2.365 118.834 121.223 -0.041 0.000 2.609 120 L HA 0.259 4.599 4.340 0.000 0.000 0.230 120 L C 0.637 177.465 176.870 -0.070 0.000 1.064 120 L CA 0.023 54.829 54.840 -0.058 0.000 0.873 120 L CB -0.027 41.982 42.059 -0.083 0.000 1.139 120 L HN 0.284 nan 8.230 nan 0.000 0.490 121 M N 2.540 122.069 119.600 -0.118 0.000 2.852 121 M HA 0.240 4.720 4.480 0.000 0.000 0.321 121 M C -0.657 175.682 176.300 0.066 0.000 1.337 121 M CA 0.247 55.411 55.300 -0.226 0.000 1.406 121 M CB 0.107 32.327 32.600 -0.634 0.000 1.152 121 M HN 0.074 nan 8.290 nan 0.000 0.508 122 K N 0.578 121.057 120.400 0.131 0.000 2.568 122 K HA 0.922 5.242 4.320 0.000 0.000 0.273 122 K C -1.042 175.362 176.600 -0.326 0.000 0.951 122 K CA -1.117 55.162 56.287 -0.013 0.000 0.854 122 K CB 2.049 34.535 32.500 -0.024 0.000 1.424 122 K HN 0.437 nan 8.250 nan 0.000 0.427 123 G N 0.323 108.585 108.800 -0.897 0.000 2.576 123 G HA2 0.510 4.470 3.960 0.000 0.000 0.290 123 G HA3 0.510 4.470 3.960 0.000 0.000 0.290 123 G C -1.265 173.222 174.900 -0.688 0.000 1.442 123 G CA -0.647 43.857 45.100 -0.994 0.000 0.792 123 G HN 0.775 nan 8.290 nan 0.000 0.491 124 T N -1.529 112.923 114.554 -0.170 0.000 2.909 124 T HA 0.701 5.052 4.350 0.000 0.000 0.286 124 T C -0.244 174.644 174.700 0.313 0.000 1.002 124 T CA -0.577 61.562 62.100 0.065 0.000 1.074 124 T CB 1.799 70.707 68.868 0.066 0.000 0.984 124 T HN 0.840 nan 8.240 nan 0.000 0.495 125 L N 1.496 122.923 121.223 0.339 0.000 2.386 125 L HA 0.783 5.123 4.340 0.000 0.000 0.271 125 L C -0.561 176.481 176.870 0.286 0.000 0.993 125 L CA -0.236 54.812 54.840 0.346 0.000 0.819 125 L CB 2.356 44.647 42.059 0.387 0.000 1.294 125 L HN 0.949 nan 8.230 nan 0.000 0.414 126 T N 4.307 118.975 114.554 0.190 0.000 2.900 126 T HA 0.385 4.735 4.350 0.000 0.000 0.303 126 T C -1.758 173.000 174.700 0.097 0.000 1.142 126 T CA -0.538 61.679 62.100 0.194 0.000 1.007 126 T CB 1.435 70.383 68.868 0.133 0.000 1.156 126 T HN 0.523 nan 8.240 nan 0.000 0.490 127 L N 4.541 125.834 121.223 0.116 0.000 2.260 127 L HA 0.614 4.955 4.340 0.000 0.000 0.289 127 L C -0.407 176.488 176.870 0.042 0.000 1.057 127 L CA -0.021 54.846 54.840 0.045 0.000 0.811 127 L CB 0.369 42.477 42.059 0.081 0.000 1.184 127 L HN 0.759 nan 8.230 nan 0.000 0.429 128 K N 0.000 120.408 120.400 0.013 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.297 56.287 0.017 0.000 0.838 128 K CB 0.000 32.511 32.500 0.019 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543