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 2xlh_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE SALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYAKK 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.781 175.800 -0.032 0.000 0.967 2 F CA 0.000 57.969 58.000 -0.051 0.000 1.383 2 F CB 0.000 38.962 39.000 -0.064 0.000 1.145 3 A N 2.253 125.162 122.820 0.149 0.000 1.929 3 A HA 0.160 4.480 4.320 0.000 0.000 0.216 3 A C 0.705 178.329 177.584 0.067 0.000 1.176 3 A CA 1.265 53.347 52.037 0.075 0.000 0.628 3 A CB 0.057 19.089 19.000 0.052 0.000 0.816 3 A HN 0.564 nan 8.150 nan 0.000 0.444 4 K N -2.041 118.405 120.400 0.075 0.000 2.480 4 K HA 0.368 4.688 4.320 0.000 0.000 0.258 4 K C -2.408 174.202 176.600 0.016 0.000 0.990 4 K CA -2.026 54.281 56.287 0.034 0.000 0.857 4 K CB 1.928 34.435 32.500 0.011 0.000 1.384 4 K HN -0.247 nan 8.250 nan 0.000 0.446 5 P HA -0.177 nan 4.420 nan 0.000 0.216 5 P C 0.412 177.649 177.300 -0.106 0.000 1.150 5 P CA 1.473 64.534 63.100 -0.066 0.000 0.843 5 P CB 0.311 31.962 31.700 -0.081 0.000 0.787 6 E N -0.285 119.871 120.200 -0.075 0.000 2.160 6 E HA -0.167 4.183 4.350 0.000 0.000 0.195 6 E C 1.708 178.246 176.600 -0.104 0.000 0.991 6 E CA 1.147 57.500 56.400 -0.079 0.000 0.810 6 E CB -0.747 28.926 29.700 -0.046 0.000 0.742 6 E HN 0.358 nan 8.360 nan 0.000 0.466 7 D N -0.124 120.222 120.400 -0.090 0.000 2.149 7 D HA -0.063 4.577 4.640 0.000 0.000 0.201 7 D C 1.841 177.886 176.300 -0.425 0.000 0.972 7 D CA 1.203 55.155 54.000 -0.081 0.000 0.835 7 D CB -0.125 40.746 40.800 0.118 0.000 0.966 7 D HN 0.215 nan 8.370 nan 0.000 0.476 8 A N 0.990 123.373 122.820 -0.727 0.000 1.898 8 A HA -0.113 4.207 4.320 0.000 0.000 0.216 8 A C 2.554 179.765 177.584 -0.622 0.000 1.181 8 A CA 0.999 52.302 52.037 -1.224 0.000 0.620 8 A CB -0.715 17.815 19.000 -0.784 0.000 0.819 8 A HN 0.113 nan 8.150 nan 0.000 0.442 9 V N 0.330 120.026 119.914 -0.363 0.000 2.295 9 V HA -0.293 3.827 4.120 0.000 0.000 0.246 9 V C 2.549 178.525 176.094 -0.197 0.000 1.049 9 V CA 2.459 64.610 62.300 -0.248 0.000 1.024 9 V CB -0.693 31.042 31.823 -0.147 0.000 0.648 9 V HN 0.702 nan 8.190 nan 0.000 0.447 10 K N -0.881 119.425 120.400 -0.156 0.000 2.057 10 K HA -0.256 4.064 4.320 0.000 0.000 0.207 10 K C 2.258 178.809 176.600 -0.082 0.000 1.049 10 K CA 2.011 58.242 56.287 -0.093 0.000 0.931 10 K CB -0.387 32.083 32.500 -0.050 0.000 0.714 10 K HN 0.515 nan 8.250 nan 0.000 0.440 11 Y N 2.309 122.468 120.300 -0.236 0.000 2.097 11 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 11 Y C 2.316 178.103 175.900 -0.189 0.000 1.152 11 Y CA 2.382 60.382 58.100 -0.167 0.000 1.136 11 Y CB -0.251 38.109 38.460 -0.166 0.000 0.975 11 Y HN 0.090 nan 8.280 nan 0.000 0.498 12 R N 0.133 120.592 120.500 -0.067 0.000 2.092 12 R HA -0.177 4.164 4.340 0.000 0.000 0.231 12 R C 1.940 178.140 176.300 -0.167 0.000 1.119 12 R CA 1.857 57.859 56.100 -0.163 0.000 0.970 12 R CB -0.923 29.104 30.300 -0.455 0.000 0.864 12 R HN 0.463 nan 8.270 nan 0.000 0.440 13 Q N 0.996 120.710 119.800 -0.143 0.000 2.084 13 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 13 Q C 2.247 178.188 176.000 -0.097 0.000 0.978 13 Q CA 2.017 57.768 55.803 -0.087 0.000 0.844 13 Q CB 0.037 28.734 28.738 -0.068 0.000 0.898 13 Q HN 0.389 nan 8.270 nan 0.000 0.426 14 S N 0.670 116.285 115.700 -0.143 0.000 2.368 14 S HA -0.133 4.338 4.470 0.000 0.000 0.224 14 S C 2.064 176.558 174.600 -0.177 0.000 1.029 14 S CA 0.948 59.058 58.200 -0.150 0.000 0.988 14 S CB -0.252 62.839 63.200 -0.182 0.000 0.838 14 S HN 0.497 nan 8.310 nan 0.000 0.462 15 A N 1.430 124.080 122.820 -0.284 0.000 1.902 15 A HA -0.025 4.295 4.320 0.000 0.000 0.217 15 A C 2.112 179.627 177.584 -0.113 0.000 1.181 15 A CA 1.212 53.100 52.037 -0.248 0.000 0.623 15 A CB -0.730 18.069 19.000 -0.335 0.000 0.818 15 A HN 0.449 nan 8.150 nan 0.000 0.443 16 L N -0.949 120.220 121.223 -0.090 0.000 2.093 16 L HA -0.137 4.204 4.340 0.000 0.000 0.208 16 L C 2.785 179.670 176.870 0.025 0.000 1.085 16 L CA 1.621 56.453 54.840 -0.014 0.000 0.755 16 L CB -0.831 41.241 42.059 0.022 0.000 0.904 16 L HN 0.328 nan 8.230 nan 0.000 0.435 17 T N 0.139 114.695 114.554 0.002 0.000 2.684 17 T HA -0.207 4.143 4.350 0.000 0.000 0.267 17 T C 1.866 176.598 174.700 0.054 0.000 1.036 17 T CA 1.415 63.528 62.100 0.022 0.000 1.148 17 T CB -0.213 68.654 68.868 -0.002 0.000 0.863 17 T HN 0.049 nan 8.240 nan 0.000 0.436 18 L N 0.446 121.699 121.223 0.050 0.000 2.027 18 L HA 0.090 4.430 4.340 0.000 0.000 0.206 18 L C 2.529 179.529 176.870 0.217 0.000 1.074 18 L CA 1.545 56.463 54.840 0.129 0.000 0.745 18 L CB -0.647 41.470 42.059 0.096 0.000 0.898 18 L HN 0.257 nan 8.230 nan 0.000 0.433 19 M N -1.352 118.339 119.600 0.152 0.000 2.113 19 M HA -0.366 4.114 4.480 0.000 0.000 0.255 19 M C 2.204 178.653 176.300 0.248 0.000 1.073 19 M CA 2.437 57.855 55.300 0.197 0.000 1.091 19 M CB -0.264 32.422 32.600 0.143 0.000 1.309 19 M HN 0.368 nan 8.290 nan 0.000 0.407 20 A N -1.304 121.630 122.820 0.189 0.000 1.908 20 A HA -0.206 4.114 4.320 0.000 0.000 0.218 20 A C 2.154 179.862 177.584 0.207 0.000 1.181 20 A CA 2.346 54.509 52.037 0.210 0.000 0.627 20 A CB -1.066 18.019 19.000 0.143 0.000 0.818 20 A HN 0.611 nan 8.150 nan 0.000 0.445 21 S N -1.419 114.359 115.700 0.130 0.000 2.368 21 S HA -0.180 4.290 4.470 0.000 0.000 0.224 21 S C 1.990 176.573 174.600 -0.028 0.000 1.029 21 S CA 1.250 59.465 58.200 0.025 0.000 0.988 21 S CB -0.600 62.566 63.200 -0.055 0.000 0.838 21 S HN 0.717 nan 8.310 nan 0.000 0.462 22 H N -0.926 118.235 119.070 0.152 0.000 2.462 22 H HA -0.016 4.541 4.556 0.001 0.000 0.292 22 H C 1.857 177.326 175.328 0.235 0.000 1.049 22 H CA 1.363 57.508 56.048 0.161 0.000 1.334 22 H CB -0.328 29.520 29.762 0.143 0.000 1.404 22 H HN 0.539 nan 8.280 nan 0.000 0.544 23 F N 1.036 121.118 119.950 0.220 0.000 2.094 23 F HA 0.025 4.552 4.527 -0.000 0.000 0.291 23 F C 2.608 178.583 175.800 0.292 0.000 1.109 23 F CA 1.443 59.579 58.000 0.227 0.000 1.221 23 F CB -0.624 38.455 39.000 0.132 0.000 1.014 23 F HN 0.024 nan 8.300 nan 0.000 0.473 24 G N 0.704 109.595 108.800 0.151 0.000 2.448 24 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 24 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 24 G C 1.627 176.541 174.900 0.023 0.000 1.127 24 G CA 0.703 45.847 45.100 0.073 0.000 0.766 24 G HN 0.512 nan 8.290 nan 0.000 0.552 25 R N -0.308 120.199 120.500 0.011 0.000 2.285 25 R HA 0.176 4.516 4.340 0.000 0.000 0.213 25 R C 1.916 178.187 176.300 -0.048 0.000 1.068 25 R CA 0.956 57.041 56.100 -0.025 0.000 1.004 25 R CB -0.361 29.908 30.300 -0.052 0.000 0.873 25 R HN 0.345 nan 8.270 nan 0.000 0.467 26 M N 0.784 120.343 119.600 -0.068 0.000 2.556 26 M HA 0.070 4.550 4.480 0.000 0.000 0.245 26 M C 1.119 177.181 176.300 -0.396 0.000 1.128 26 M CA 0.678 55.868 55.300 -0.183 0.000 1.069 26 M CB 0.340 32.848 32.600 -0.154 0.000 1.469 26 M HN 0.129 nan 8.290 nan 0.000 0.494 27 T N 1.530 115.904 114.554 -0.300 0.000 2.665 27 T HA -0.112 4.238 4.350 0.000 0.000 0.268 27 T C -0.800 173.751 174.700 -0.248 0.000 1.035 27 T CA 1.451 63.364 62.100 -0.313 0.000 1.151 27 T CB -1.401 67.438 68.868 -0.049 0.000 0.862 27 T HN 0.250 nan 8.240 nan 0.000 0.438 28 P HA 0.009 nan 4.420 nan 0.000 0.218 28 P C 1.607 178.831 177.300 -0.126 0.000 1.149 28 P CA 0.505 63.540 63.100 -0.109 0.000 0.817 28 P CB -0.206 31.454 31.700 -0.065 0.000 0.785 29 V N -0.500 119.322 119.914 -0.153 0.000 2.307 29 V HA -0.186 3.934 4.120 0.000 0.000 0.245 29 V C 2.471 178.438 176.094 -0.212 0.000 1.045 29 V CA 1.655 63.877 62.300 -0.130 0.000 1.024 29 V CB -1.277 30.501 31.823 -0.075 0.000 0.651 29 V HN -0.041 nan 8.190 nan 0.000 0.449 30 V N -0.049 119.649 119.914 -0.360 0.000 2.332 30 V HA -0.287 3.833 4.120 0.000 0.000 0.248 30 V C 2.306 178.253 176.094 -0.244 0.000 1.055 30 V CA 2.053 64.115 62.300 -0.398 0.000 1.038 30 V CB -0.707 30.681 31.823 -0.726 0.000 0.651 30 V HN 0.552 nan 8.190 nan 0.000 0.450 31 K N -0.436 119.845 120.400 -0.199 0.000 2.486 31 K HA 0.172 4.492 4.320 0.000 0.000 0.194 31 K C 1.535 178.084 176.600 -0.085 0.000 1.033 31 K CA 0.688 56.906 56.287 -0.115 0.000 1.004 31 K CB 0.064 32.512 32.500 -0.086 0.000 0.798 31 K HN 0.585 nan 8.250 nan 0.000 0.495 32 G N 1.569 110.315 108.800 -0.090 0.000 2.179 32 G HA2 -0.344 3.617 3.960 0.000 0.000 0.260 32 G HA3 -0.344 3.617 3.960 0.000 0.000 0.260 32 G C 0.701 175.578 174.900 -0.037 0.000 0.977 32 G CA 0.525 45.592 45.100 -0.055 0.000 0.641 32 G HN 0.411 nan 8.290 nan 0.000 0.533 33 Q N -0.236 119.538 119.800 -0.044 0.000 2.311 33 Q HA 0.469 4.809 4.340 0.000 0.000 0.203 33 Q C 1.397 177.382 176.000 -0.025 0.000 0.954 33 Q CA 1.132 56.916 55.803 -0.031 0.000 0.885 33 Q CB 0.214 28.932 28.738 -0.034 0.000 0.963 33 Q HN 0.954 nan 8.270 nan 0.000 0.471 34 A N 1.370 124.174 122.820 -0.027 0.000 2.413 34 A HA 0.604 4.925 4.320 0.000 0.000 0.307 34 A C -2.552 175.034 177.584 0.003 0.000 1.087 34 A CA -1.772 50.257 52.037 -0.015 0.000 0.750 34 A CB 0.828 19.815 19.000 -0.021 0.000 1.296 34 A HN -0.120 nan 8.150 nan 0.000 0.423 35 P HA 0.154 nan 4.420 nan 0.000 0.272 35 P C -1.343 176.011 177.300 0.089 0.000 1.230 35 P CA 0.095 63.219 63.100 0.039 0.000 0.788 35 P CB 0.313 32.022 31.700 0.015 0.000 0.949 36 Y N 1.517 121.795 120.300 -0.037 0.000 2.385 36 Y HA 0.358 4.908 4.550 -0.000 0.000 0.341 36 Y C -0.681 175.205 175.900 -0.024 0.000 0.965 36 Y CA -1.221 56.857 58.100 -0.037 0.000 1.180 36 Y CB 0.211 38.648 38.460 -0.039 0.000 1.139 36 Y HN 0.280 nan 8.280 nan 0.000 0.502 37 D N 4.581 124.782 120.400 -0.332 0.000 2.414 37 D HA 0.493 5.133 4.640 0.000 0.000 0.232 37 D C 0.639 176.608 176.300 -0.552 0.000 1.070 37 D CA 0.099 53.860 54.000 -0.397 0.000 0.839 37 D CB 1.509 42.208 40.800 -0.170 0.000 1.079 37 D HN 0.671 nan 8.370 nan 0.000 0.521 38 A N 3.766 126.139 122.820 -0.744 0.000 1.908 38 A HA -0.058 4.263 4.320 0.000 0.000 0.218 38 A C 2.148 179.622 177.584 -0.184 0.000 1.181 38 A CA 1.824 53.535 52.037 -0.545 0.000 0.627 38 A CB -0.788 18.009 19.000 -0.340 0.000 0.818 38 A HN 0.664 nan 8.150 nan 0.000 0.445 39 A N -0.752 121.981 122.820 -0.144 0.000 1.902 39 A HA -0.220 4.100 4.320 0.000 0.000 0.217 39 A C 2.235 179.798 177.584 -0.035 0.000 1.181 39 A CA 1.800 53.799 52.037 -0.064 0.000 0.623 39 A CB -0.621 18.346 19.000 -0.055 0.000 0.818 39 A HN 0.678 nan 8.150 nan 0.000 0.443 40 Q N -0.357 119.414 119.800 -0.048 0.000 2.061 40 Q HA -0.190 4.151 4.340 0.000 0.000 0.204 40 Q C 1.927 177.945 176.000 0.030 0.000 0.984 40 Q CA 1.928 57.726 55.803 -0.008 0.000 0.846 40 Q CB -0.236 28.491 28.738 -0.018 0.000 0.902 40 Q HN 0.542 nan 8.270 nan 0.000 0.421 41 I N 1.341 121.937 120.570 0.043 0.000 2.252 41 I HA -0.240 3.930 4.170 0.000 0.000 0.245 41 I C 2.494 178.673 176.117 0.103 0.000 1.102 41 I CA 1.416 62.783 61.300 0.112 0.000 1.385 41 I CB -1.122 37.016 38.000 0.230 0.000 1.064 41 I HN 0.335 nan 8.210 nan 0.000 0.414 42 K N 1.358 121.802 120.400 0.074 0.000 2.032 42 K HA -0.201 4.119 4.320 0.000 0.000 0.209 42 K C 2.204 178.838 176.600 0.056 0.000 1.048 42 K CA 1.897 58.222 56.287 0.063 0.000 0.927 42 K CB -0.032 32.491 32.500 0.040 0.000 0.712 42 K HN 0.234 nan 8.250 nan 0.000 0.441 43 A N 1.144 123.991 122.820 0.045 0.000 1.902 43 A HA -0.219 4.102 4.320 0.000 0.000 0.217 43 A C 1.895 179.516 177.584 0.061 0.000 1.181 43 A CA 2.024 54.086 52.037 0.043 0.000 0.623 43 A CB -0.863 18.157 19.000 0.034 0.000 0.818 43 A HN 0.574 nan 8.150 nan 0.000 0.443 44 N N -0.210 118.545 118.700 0.092 0.000 2.142 44 N HA -0.115 4.626 4.740 0.000 0.000 0.186 44 N C 1.357 176.948 175.510 0.136 0.000 1.023 44 N CA 1.676 54.812 53.050 0.144 0.000 0.852 44 N CB -0.233 38.358 38.487 0.173 0.000 0.998 44 N HN 0.141 nan 8.380 nan 0.000 0.424 45 V N 0.635 120.622 119.914 0.122 0.000 2.626 45 V HA -0.128 3.992 4.120 0.000 0.000 0.252 45 V C 1.955 178.094 176.094 0.074 0.000 1.067 45 V CA 1.466 63.838 62.300 0.120 0.000 1.081 45 V CB -0.581 31.316 31.823 0.124 0.000 0.686 45 V HN 0.363 nan 8.190 nan 0.000 0.468 46 E N 0.040 120.271 120.200 0.050 0.000 2.051 46 E HA -0.185 4.165 4.350 0.000 0.000 0.192 46 E C 2.269 178.870 176.600 0.001 0.000 0.991 46 E CA 1.586 58.001 56.400 0.025 0.000 0.799 46 E CB -0.227 29.484 29.700 0.020 0.000 0.748 46 E HN 0.445 nan 8.360 nan 0.000 0.449 47 V N 1.275 121.174 119.914 -0.026 0.000 2.295 47 V HA -0.252 3.868 4.120 0.000 0.000 0.246 47 V C 2.298 178.326 176.094 -0.110 0.000 1.049 47 V CA 1.514 63.739 62.300 -0.123 0.000 1.024 47 V CB -0.429 31.225 31.823 -0.282 0.000 0.648 47 V HN 0.252 nan 8.190 nan 0.000 0.447 48 L N 0.469 121.681 121.223 -0.019 0.000 2.079 48 L HA -0.188 4.152 4.340 0.000 0.000 0.210 48 L C 2.423 179.335 176.870 0.069 0.000 1.081 48 L CA 2.210 57.097 54.840 0.079 0.000 0.752 48 L CB -0.818 41.359 42.059 0.197 0.000 0.896 48 L HN 0.303 nan 8.230 nan 0.000 0.433 49 K N -1.453 118.973 120.400 0.043 0.000 2.057 49 K HA -0.165 4.155 4.320 0.000 0.000 0.207 49 K C 1.866 178.488 176.600 0.036 0.000 1.049 49 K CA 1.863 58.167 56.287 0.028 0.000 0.931 49 K CB -0.207 32.301 32.500 0.014 0.000 0.714 49 K HN 0.394 nan 8.250 nan 0.000 0.440 50 T N 2.105 116.671 114.554 0.020 0.000 2.652 50 T HA -0.140 4.210 4.350 0.000 0.000 0.267 50 T C 1.821 176.542 174.700 0.036 0.000 1.039 50 T CA 1.553 63.666 62.100 0.022 0.000 1.153 50 T CB -0.175 68.692 68.868 -0.002 0.000 0.863 50 T HN 0.177 nan 8.240 nan 0.000 0.428 51 L N 0.780 122.016 121.223 0.021 0.000 2.083 51 L HA -0.056 4.284 4.340 0.000 0.000 0.209 51 L C 2.683 179.603 176.870 0.083 0.000 1.083 51 L CA 0.900 55.758 54.840 0.029 0.000 0.752 51 L CB -0.490 41.580 42.059 0.019 0.000 0.899 51 L HN 0.204 nan 8.230 nan 0.000 0.433 52 S N -0.309 115.486 115.700 0.158 0.000 2.515 52 S HA 0.005 4.475 4.470 0.000 0.000 0.231 52 S C 1.910 176.752 174.600 0.403 0.000 0.987 52 S CA 0.814 59.214 58.200 0.333 0.000 0.936 52 S CB -0.003 63.378 63.200 0.301 0.000 0.766 52 S HN 0.466 nan 8.310 nan 0.000 0.528 53 A N 0.587 123.547 122.820 0.232 0.000 2.178 53 A HA 0.306 4.626 4.320 0.000 0.000 0.211 53 A C 1.779 179.438 177.584 0.125 0.000 1.157 53 A CA 0.292 52.484 52.037 0.259 0.000 0.780 53 A CB -0.226 18.874 19.000 0.165 0.000 0.828 53 A HN 0.454 nan 8.150 nan 0.000 0.476 54 L N -0.739 120.481 121.223 -0.005 0.000 2.162 54 L HA 0.005 4.345 4.340 0.000 0.000 0.205 54 L C -0.693 176.102 176.870 -0.126 0.000 1.086 54 L CA 0.604 55.449 54.840 0.008 0.000 0.778 54 L CB -1.276 40.829 42.059 0.076 0.000 0.928 54 L HN 0.163 nan 8.230 nan 0.000 0.446 55 P HA -0.159 nan 4.420 nan 0.000 0.218 55 P C 0.984 178.115 177.300 -0.281 0.000 1.149 55 P CA 1.417 64.169 63.100 -0.580 0.000 0.817 55 P CB -0.066 30.961 31.700 -1.121 0.000 0.785 56 W N 0.045 121.570 121.300 0.374 0.000 2.402 56 W HA 0.061 4.720 4.660 -0.002 0.000 0.286 56 W C 2.335 179.062 176.519 0.347 0.000 1.221 56 W CA 0.460 58.040 57.345 0.392 0.000 1.257 56 W CB -1.249 28.321 29.460 0.182 0.000 1.120 56 W HN -0.144 nan 8.180 nan 0.000 0.551 57 A N 0.668 123.669 122.820 0.302 0.000 2.209 57 A HA 0.239 4.559 4.320 0.000 0.000 0.212 57 A C 1.875 179.586 177.584 0.210 0.000 1.158 57 A CA 1.335 53.504 52.037 0.219 0.000 0.742 57 A CB -0.729 18.344 19.000 0.122 0.000 0.790 57 A HN 0.179 nan 8.150 nan 0.000 0.472 58 A N -1.580 121.334 122.820 0.158 0.000 2.379 58 A HA 0.524 4.844 4.320 0.000 0.000 0.236 58 A C 0.197 177.670 177.584 -0.185 0.000 1.272 58 A CA -0.228 51.790 52.037 -0.032 0.000 0.886 58 A CB -0.399 18.487 19.000 -0.190 0.000 0.962 58 A HN 0.348 nan 8.150 nan 0.000 0.504 59 F N 0.443 120.452 119.950 0.099 0.000 2.848 59 F HA 0.391 4.918 4.527 -0.000 0.000 0.321 59 F C 1.391 177.265 175.800 0.122 0.000 1.281 59 F CA -0.661 57.364 58.000 0.040 0.000 1.209 59 F CB 0.390 39.199 39.000 -0.319 0.000 1.152 59 F HN 0.208 nan 8.300 nan 0.000 0.521 60 G N 1.293 110.330 108.800 0.396 0.000 2.667 60 G HA2 0.288 4.249 3.960 0.000 0.000 0.250 60 G HA3 0.288 4.249 3.960 0.000 0.000 0.250 60 G C -2.512 172.850 174.900 0.771 0.000 1.212 60 G CA -1.251 44.097 45.100 0.414 0.000 0.874 60 G HN -0.023 nan 8.290 nan 0.000 0.561 61 P HA 0.133 nan 4.420 nan 0.000 0.266 61 P C 0.876 178.211 177.300 0.058 0.000 1.195 61 P CA 1.303 64.652 63.100 0.416 0.000 0.768 61 P CB 0.930 32.780 31.700 0.250 0.000 0.838 62 G N 2.371 110.969 108.800 -0.337 0.000 2.179 62 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 62 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 62 G C 0.572 175.269 174.900 -0.338 0.000 0.977 62 G CA 0.524 45.430 45.100 -0.324 0.000 0.641 62 G HN 0.760 nan 8.290 nan 0.000 0.533 63 T N -0.852 113.504 114.554 -0.330 0.000 3.312 63 T HA 0.510 4.860 4.350 0.000 0.000 0.251 63 T C 0.497 175.010 174.700 -0.311 0.000 1.012 63 T CA 0.413 62.428 62.100 -0.142 0.000 0.925 63 T CB 0.314 69.261 68.868 0.132 0.000 1.049 63 T HN 0.363 nan 8.240 nan 0.000 0.583 64 E N 1.240 120.993 120.200 -0.745 0.000 2.502 64 E HA 0.489 4.840 4.350 0.000 0.000 0.261 64 E C 0.873 177.360 176.600 -0.188 0.000 0.974 64 E CA 1.316 57.407 56.400 -0.515 0.000 0.936 64 E CB 0.044 29.465 29.700 -0.466 0.000 0.926 64 E HN 0.747 nan 8.360 nan 0.000 0.459 65 G N 0.146 108.912 108.800 -0.057 0.000 2.359 65 G HA2 0.473 4.433 3.960 0.000 0.000 0.293 65 G HA3 0.473 4.433 3.960 0.000 0.000 0.293 65 G C 0.244 175.163 174.900 0.033 0.000 1.300 65 G CA -0.099 44.987 45.100 -0.024 0.000 0.888 65 G HN 1.006 nan 8.290 nan 0.000 0.541 66 G N -0.086 108.719 108.800 0.009 0.000 2.556 66 G HA2 -0.158 3.803 3.960 0.000 0.000 0.283 66 G HA3 -0.158 3.803 3.960 0.000 0.000 0.283 66 G C 0.329 175.258 174.900 0.050 0.000 1.177 66 G CA 1.186 46.300 45.100 0.022 0.000 0.978 66 G HN 1.374 nan 8.290 nan 0.000 0.554 67 D N 1.736 122.183 120.400 0.078 0.000 2.462 67 D HA 0.552 5.192 4.640 0.000 0.000 0.221 67 D C 1.057 177.450 176.300 0.156 0.000 1.173 67 D CA 0.704 54.758 54.000 0.090 0.000 0.831 67 D CB 0.292 41.126 40.800 0.056 0.000 1.001 67 D HN 0.820 nan 8.370 nan 0.000 0.499 68 A N 0.745 123.701 122.820 0.226 0.000 2.425 68 A HA 0.380 4.700 4.320 0.000 0.000 0.249 68 A C 0.618 178.371 177.584 0.281 0.000 1.084 68 A CA -0.214 52.020 52.037 0.328 0.000 0.781 68 A CB 0.549 19.865 19.000 0.527 0.000 1.019 68 A HN 0.037 nan 8.150 nan 0.000 0.490 69 R N 2.315 122.978 120.500 0.271 0.000 2.459 69 R HA 0.263 4.604 4.340 0.000 0.000 0.281 69 R C -1.866 174.634 176.300 0.333 0.000 1.050 69 R CA -1.652 54.598 56.100 0.250 0.000 1.055 69 R CB 0.558 30.992 30.300 0.223 0.000 1.045 69 R HN 0.449 nan 8.270 nan 0.000 0.495 70 P HA -0.156 nan 4.420 nan 0.000 0.219 70 P C 0.326 177.803 177.300 0.294 0.000 1.146 70 P CA 1.081 64.348 63.100 0.279 0.000 0.808 70 P CB 0.322 32.099 31.700 0.128 0.000 0.779 71 E N -0.484 119.866 120.200 0.250 0.000 2.171 71 E HA -0.172 4.179 4.350 0.000 0.000 0.197 71 E C 1.903 178.644 176.600 0.234 0.000 0.997 71 E CA 0.837 57.402 56.400 0.275 0.000 0.810 71 E CB -1.193 28.680 29.700 0.289 0.000 0.738 71 E HN 0.320 nan 8.360 nan 0.000 0.467 72 I N -0.637 119.939 120.570 0.010 0.000 2.248 72 I HA -0.255 3.915 4.170 0.000 0.000 0.248 72 I C 1.705 177.495 176.117 -0.546 0.000 1.107 72 I CA 1.142 61.994 61.300 -0.747 0.000 1.373 72 I CB -0.228 36.951 38.000 -1.369 0.000 1.055 72 I HN 0.245 nan 8.210 nan 0.000 0.418 73 W N -0.319 120.880 121.300 -0.168 0.000 3.211 73 W HA 0.125 4.786 4.660 0.001 0.000 0.292 73 W C 2.363 178.869 176.519 -0.022 0.000 1.268 73 W CA 0.630 57.926 57.345 -0.083 0.000 1.702 73 W CB -0.220 29.209 29.460 -0.052 0.000 1.092 73 W HN 0.227 nan 8.180 nan 0.000 0.643 74 S N -1.226 114.589 115.700 0.191 0.000 2.524 74 S HA 0.038 4.508 4.470 0.000 0.000 0.215 74 S C 0.148 174.816 174.600 0.113 0.000 0.986 74 S CA 0.206 58.487 58.200 0.136 0.000 0.911 74 S CB -0.010 63.264 63.200 0.123 0.000 0.805 74 S HN -0.116 nan 8.310 nan 0.000 0.501 75 D N 1.384 121.856 120.400 0.120 0.000 2.879 75 D HA 0.545 5.186 4.640 0.000 0.000 0.351 75 D C 0.909 177.257 176.300 0.081 0.000 1.239 75 D CA -0.033 54.042 54.000 0.125 0.000 0.771 75 D CB 0.893 41.819 40.800 0.209 0.000 1.176 75 D HN 0.308 nan 8.370 nan 0.000 0.496 76 A N 0.721 123.559 122.820 0.031 0.000 1.855 76 A HA 0.029 4.349 4.320 0.000 0.000 0.215 76 A C 2.247 179.836 177.584 0.008 0.000 1.191 76 A CA 1.665 53.692 52.037 -0.017 0.000 0.613 76 A CB -0.338 18.651 19.000 -0.018 0.000 0.829 76 A HN 0.358 nan 8.150 nan 0.000 0.442 77 A N -0.361 122.467 122.820 0.014 0.000 1.958 77 A HA -0.175 4.145 4.320 0.000 0.000 0.221 77 A C 2.434 180.013 177.584 -0.009 0.000 1.178 77 A CA 2.415 54.451 52.037 -0.001 0.000 0.642 77 A CB -0.933 18.070 19.000 0.005 0.000 0.816 77 A HN 0.465 nan 8.150 nan 0.000 0.453 78 S N -1.662 114.057 115.700 0.031 0.000 2.368 78 S HA -0.066 4.404 4.470 0.000 0.000 0.224 78 S C 1.628 176.241 174.600 0.022 0.000 1.029 78 S CA 1.218 59.453 58.200 0.058 0.000 0.988 78 S CB -0.453 62.838 63.200 0.150 0.000 0.838 78 S HN 0.628 nan 8.310 nan 0.000 0.462 79 F N 2.579 122.394 119.950 -0.225 0.000 2.134 79 F HA -0.058 4.469 4.527 0.001 0.000 0.299 79 F C 2.219 177.775 175.800 -0.406 0.000 1.097 79 F CA 1.589 59.262 58.000 -0.544 0.000 1.264 79 F CB -0.281 38.225 39.000 -0.824 0.000 1.001 79 F HN 0.026 nan 8.300 nan 0.000 0.479 80 K N -0.007 120.248 120.400 -0.243 0.000 2.063 80 K HA -0.305 4.015 4.320 0.000 0.000 0.208 80 K C 2.243 178.653 176.600 -0.316 0.000 1.048 80 K CA 1.828 57.946 56.287 -0.282 0.000 0.928 80 K CB -0.339 32.092 32.500 -0.115 0.000 0.713 80 K HN 0.372 nan 8.250 nan 0.000 0.442 81 Q N 1.042 120.710 119.800 -0.219 0.000 2.124 81 Q HA -0.155 4.186 4.340 0.000 0.000 0.202 81 Q C 1.519 177.365 176.000 -0.257 0.000 0.977 81 Q CA 1.880 57.571 55.803 -0.187 0.000 0.850 81 Q CB 0.128 28.801 28.738 -0.109 0.000 0.901 81 Q HN 0.248 nan 8.270 nan 0.000 0.429 82 K N 0.059 120.257 120.400 -0.338 0.000 2.103 82 K HA -0.179 4.141 4.320 0.000 0.000 0.204 82 K C 2.215 178.488 176.600 -0.544 0.000 1.052 82 K CA 1.477 57.540 56.287 -0.374 0.000 0.945 82 K CB -0.141 32.165 32.500 -0.323 0.000 0.722 82 K HN 0.576 nan 8.250 nan 0.000 0.443 83 Q N 1.075 120.353 119.800 -0.869 0.000 2.167 83 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 83 Q C 1.802 177.466 176.000 -0.559 0.000 0.970 83 Q CA 1.221 56.384 55.803 -1.067 0.000 0.855 83 Q CB -0.163 27.569 28.738 -1.677 0.000 0.911 83 Q HN 0.344 nan 8.270 nan 0.000 0.438 84 Q N 0.678 120.237 119.800 -0.401 0.000 2.083 84 Q HA -0.039 4.301 4.340 0.000 0.000 0.198 84 Q C 2.282 178.170 176.000 -0.187 0.000 0.969 84 Q CA 1.244 56.904 55.803 -0.238 0.000 0.838 84 Q CB -0.177 28.451 28.738 -0.184 0.000 0.900 84 Q HN 0.568 nan 8.270 nan 0.000 0.436 85 A N 0.620 123.333 122.820 -0.179 0.000 1.972 85 A HA -0.199 4.121 4.320 0.000 0.000 0.219 85 A C 1.828 179.345 177.584 -0.111 0.000 1.169 85 A CA 1.176 53.135 52.037 -0.129 0.000 0.635 85 A CB -0.635 18.295 19.000 -0.117 0.000 0.810 85 A HN 0.473 nan 8.150 nan 0.000 0.446 86 F N 0.563 120.351 119.950 -0.270 0.000 2.128 86 F HA -0.096 4.432 4.527 0.002 0.000 0.295 86 F C 2.349 178.052 175.800 -0.161 0.000 1.100 86 F CA 1.947 59.802 58.000 -0.242 0.000 1.260 86 F CB -0.588 38.217 39.000 -0.325 0.000 1.009 86 F HN 0.290 nan 8.300 nan 0.000 0.476 87 Q N 0.152 119.687 119.800 -0.442 0.000 2.124 87 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 87 Q C 1.779 177.593 176.000 -0.311 0.000 0.977 87 Q CA 1.698 57.249 55.803 -0.420 0.000 0.850 87 Q CB -0.336 28.308 28.738 -0.158 0.000 0.901 87 Q HN 0.423 nan 8.270 nan 0.000 0.429 88 D N 0.377 120.643 120.400 -0.224 0.000 2.123 88 D HA -0.141 4.499 4.640 0.000 0.000 0.196 88 D C 1.504 177.706 176.300 -0.162 0.000 0.992 88 D CA 0.903 54.809 54.000 -0.155 0.000 0.833 88 D CB -0.385 40.345 40.800 -0.117 0.000 0.954 88 D HN 0.265 nan 8.370 nan 0.000 0.455 89 N N 0.514 119.092 118.700 -0.204 0.000 2.120 89 N HA -0.116 4.624 4.740 0.000 0.000 0.188 89 N C 1.882 177.277 175.510 -0.192 0.000 1.024 89 N CA 0.579 53.527 53.050 -0.170 0.000 0.852 89 N CB 0.081 38.478 38.487 -0.150 0.000 1.003 89 N HN 0.164 nan 8.380 nan 0.000 0.424 90 I N 1.281 121.647 120.570 -0.340 0.000 2.286 90 I HA -0.177 3.994 4.170 0.000 0.000 0.248 90 I C 2.345 178.388 176.117 -0.123 0.000 1.115 90 I CA 0.868 62.014 61.300 -0.257 0.000 1.392 90 I CB -1.077 36.691 38.000 -0.387 0.000 1.065 90 I HN -0.085 nan 8.210 nan 0.000 0.418 91 V N 1.167 121.007 119.914 -0.122 0.000 2.332 91 V HA -0.291 3.829 4.120 0.000 0.000 0.248 91 V C 2.494 178.565 176.094 -0.037 0.000 1.055 91 V CA 1.766 64.026 62.300 -0.066 0.000 1.038 91 V CB -0.746 31.038 31.823 -0.065 0.000 0.651 91 V HN 0.407 nan 8.190 nan 0.000 0.450 92 K N -0.444 119.931 120.400 -0.041 0.000 2.057 92 K HA -0.175 4.145 4.320 0.000 0.000 0.207 92 K C 2.080 178.688 176.600 0.014 0.000 1.049 92 K CA 1.358 57.638 56.287 -0.013 0.000 0.931 92 K CB -0.370 32.122 32.500 -0.014 0.000 0.714 92 K HN 0.266 nan 8.250 nan 0.000 0.440 93 L N 0.947 122.184 121.223 0.023 0.000 2.046 93 L HA -0.176 4.164 4.340 0.000 0.000 0.208 93 L C 2.386 179.296 176.870 0.067 0.000 1.077 93 L CA 1.692 56.576 54.840 0.073 0.000 0.747 93 L CB -0.748 41.379 42.059 0.113 0.000 0.896 93 L HN 0.091 nan 8.230 nan 0.000 0.432 94 S N -0.850 114.875 115.700 0.041 0.000 2.359 94 S HA -0.222 4.248 4.470 0.000 0.000 0.224 94 S C 2.173 176.795 174.600 0.037 0.000 1.035 94 S CA 1.382 59.605 58.200 0.039 0.000 1.018 94 S CB -0.489 62.722 63.200 0.018 0.000 0.876 94 S HN 0.629 nan 8.310 nan 0.000 0.448 95 A N 1.375 124.209 122.820 0.025 0.000 1.902 95 A HA 0.158 4.478 4.320 0.000 0.000 0.217 95 A C 2.499 180.104 177.584 0.034 0.000 1.181 95 A CA 2.004 54.055 52.037 0.023 0.000 0.623 95 A CB -1.449 17.558 19.000 0.012 0.000 0.818 95 A HN 0.807 nan 8.150 nan 0.000 0.443 96 A N -0.194 122.650 122.820 0.040 0.000 1.877 96 A HA 0.165 4.485 4.320 0.000 0.000 0.216 96 A C 2.527 180.152 177.584 0.069 0.000 1.186 96 A CA 2.154 54.218 52.037 0.045 0.000 0.620 96 A CB -1.064 17.961 19.000 0.041 0.000 0.822 96 A HN 1.075 nan 8.150 nan 0.000 0.443 97 A N -0.044 122.825 122.820 0.083 0.000 1.902 97 A HA -0.181 4.139 4.320 0.000 0.000 0.217 97 A C 1.757 179.398 177.584 0.094 0.000 1.181 97 A CA 1.932 54.036 52.037 0.113 0.000 0.623 97 A CB -0.593 18.473 19.000 0.110 0.000 0.818 97 A HN 0.446 nan 8.150 nan 0.000 0.443 98 D N -0.086 120.352 120.400 0.065 0.000 2.178 98 D HA 0.018 4.658 4.640 0.000 0.000 0.202 98 D C 2.014 178.342 176.300 0.047 0.000 0.974 98 D CA 1.351 55.380 54.000 0.048 0.000 0.841 98 D CB -0.283 40.537 40.800 0.034 0.000 0.953 98 D HN 0.436 nan 8.370 nan 0.000 0.478 99 A N -0.160 122.692 122.820 0.053 0.000 2.119 99 A HA 0.340 4.660 4.320 0.000 0.000 0.216 99 A C 1.755 179.383 177.584 0.072 0.000 1.152 99 A CA 1.149 53.216 52.037 0.050 0.000 0.708 99 A CB -0.288 18.736 19.000 0.041 0.000 0.805 99 A HN 0.246 nan 8.150 nan 0.000 0.460 100 G N -0.410 108.458 108.800 0.114 0.000 2.198 100 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 100 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 100 G C -0.255 174.791 174.900 0.244 0.000 1.042 100 G CA 0.366 45.579 45.100 0.188 0.000 0.791 100 G HN 0.585 nan 8.290 nan 0.000 0.502 101 D N -0.071 120.416 120.400 0.146 0.000 2.461 101 D HA 0.394 5.034 4.640 0.000 0.000 0.240 101 D C 1.394 177.648 176.300 -0.077 0.000 1.094 101 D CA -0.784 53.247 54.000 0.052 0.000 0.868 101 D CB 1.002 41.821 40.800 0.031 0.000 1.062 101 D HN 0.027 nan 8.370 nan 0.000 0.530 102 L N 4.036 125.130 121.223 -0.215 0.000 2.191 102 L HA -0.071 4.269 4.340 0.000 0.000 0.212 102 L C 1.396 178.138 176.870 -0.214 0.000 1.103 102 L CA 1.670 56.248 54.840 -0.437 0.000 0.769 102 L CB -0.071 41.621 42.059 -0.611 0.000 0.908 102 L HN 0.359 nan 8.230 nan 0.000 0.438 103 D N -0.396 119.937 120.400 -0.111 0.000 2.097 103 D HA -0.171 4.470 4.640 0.000 0.000 0.197 103 D C 2.040 178.313 176.300 -0.045 0.000 0.984 103 D CA 1.149 55.109 54.000 -0.067 0.000 0.826 103 D CB 0.025 40.803 40.800 -0.036 0.000 0.973 103 D HN 0.392 nan 8.370 nan 0.000 0.460 104 K N 0.359 120.739 120.400 -0.032 0.000 2.097 104 K HA -0.115 4.205 4.320 0.000 0.000 0.206 104 K C 2.217 178.817 176.600 -0.001 0.000 1.049 104 K CA 0.341 56.624 56.287 -0.007 0.000 0.933 104 K CB -0.200 32.303 32.500 0.004 0.000 0.717 104 K HN 0.036 nan 8.250 nan 0.000 0.442 105 L N 1.611 122.812 121.223 -0.036 0.000 2.017 105 L HA -0.164 4.177 4.340 0.000 0.000 0.208 105 L C 2.521 179.397 176.870 0.010 0.000 1.073 105 L CA 1.569 56.396 54.840 -0.022 0.000 0.745 105 L CB -0.278 41.707 42.059 -0.124 0.000 0.894 105 L HN 0.057 nan 8.230 nan 0.000 0.432 106 R N -0.435 120.034 120.500 -0.051 0.000 2.115 106 R HA -0.102 4.239 4.340 0.000 0.000 0.230 106 R C 2.013 178.363 176.300 0.083 0.000 1.111 106 R CA 1.285 57.374 56.100 -0.019 0.000 0.976 106 R CB -0.316 29.932 30.300 -0.087 0.000 0.870 106 R HN 0.497 nan 8.270 nan 0.000 0.445 107 A N 0.754 123.607 122.820 0.055 0.000 1.898 107 A HA -0.028 4.292 4.320 0.000 0.000 0.216 107 A C 2.357 180.000 177.584 0.099 0.000 1.181 107 A CA 1.541 53.618 52.037 0.067 0.000 0.620 107 A CB -0.625 18.396 19.000 0.034 0.000 0.819 107 A HN 0.468 nan 8.150 nan 0.000 0.442 108 A N -1.315 121.567 122.820 0.104 0.000 1.930 108 A HA -0.035 4.285 4.320 0.000 0.000 0.217 108 A C 2.045 179.748 177.584 0.197 0.000 1.175 108 A CA 1.490 53.596 52.037 0.115 0.000 0.627 108 A CB -0.710 18.346 19.000 0.094 0.000 0.815 108 A HN 0.632 nan 8.150 nan 0.000 0.443 109 F N 1.079 121.090 119.950 0.102 0.000 2.134 109 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 109 F C 2.327 178.273 175.800 0.243 0.000 1.097 109 F CA 1.651 59.770 58.000 0.198 0.000 1.264 109 F CB -0.517 38.516 39.000 0.056 0.000 1.001 109 F HN 0.227 nan 8.300 nan 0.000 0.479 110 G N -0.410 108.574 108.800 0.307 0.000 2.418 110 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 110 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 110 G C 1.343 176.294 174.900 0.086 0.000 1.158 110 G CA 1.038 46.249 45.100 0.184 0.000 0.771 110 G HN 0.302 nan 8.290 nan 0.000 0.545 111 D N 0.249 120.692 120.400 0.071 0.000 2.104 111 D HA -0.102 4.538 4.640 0.000 0.000 0.194 111 D C 2.801 179.095 176.300 -0.011 0.000 0.994 111 D CA 0.825 54.838 54.000 0.022 0.000 0.830 111 D CB -0.522 40.288 40.800 0.017 0.000 0.959 111 D HN 0.174 nan 8.370 nan 0.000 0.452 112 V N 0.925 120.829 119.914 -0.018 0.000 2.255 112 V HA -0.204 3.916 4.120 0.000 0.000 0.247 112 V C 2.555 178.523 176.094 -0.210 0.000 1.051 112 V CA 2.152 64.391 62.300 -0.102 0.000 1.018 112 V CB -1.087 30.660 31.823 -0.126 0.000 0.641 112 V HN 0.267 nan 8.190 nan 0.000 0.445 113 G N -0.551 108.131 108.800 -0.197 0.000 2.440 113 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 113 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 113 G C 1.759 176.596 174.900 -0.104 0.000 1.154 113 G CA 1.112 46.111 45.100 -0.169 0.000 0.767 113 G HN 0.634 nan 8.290 nan 0.000 0.552 114 A N 1.204 123.992 122.820 -0.054 0.000 1.933 114 A HA -0.035 4.285 4.320 0.000 0.000 0.218 114 A C 2.750 180.283 177.584 -0.085 0.000 1.175 114 A CA 2.594 54.603 52.037 -0.047 0.000 0.628 114 A CB -0.693 18.294 19.000 -0.022 0.000 0.814 114 A HN 0.768 nan 8.150 nan 0.000 0.444 115 S N -0.742 114.906 115.700 -0.086 0.000 2.406 115 S HA -0.174 4.296 4.470 0.000 0.000 0.228 115 S C 1.926 176.394 174.600 -0.220 0.000 1.020 115 S CA 1.274 59.419 58.200 -0.092 0.000 0.965 115 S CB -1.322 61.888 63.200 0.017 0.000 0.798 115 S HN 0.602 nan 8.310 nan 0.000 0.488 116 C N 2.117 121.235 119.300 -0.303 0.000 2.413 116 C HA 0.002 4.462 4.460 0.000 0.000 0.277 116 C C 2.789 177.412 174.990 -0.611 0.000 1.228 116 C CA 1.224 59.912 59.018 -0.551 0.000 1.731 116 C CB -1.207 26.264 27.740 -0.448 0.000 2.042 116 C HN 0.757 nan 8.230 nan 0.000 0.468 117 K N 1.316 121.544 120.400 -0.286 0.000 2.097 117 K HA -0.101 4.219 4.320 0.000 0.000 0.205 117 K C 2.151 178.676 176.600 -0.124 0.000 1.050 117 K CA 1.468 57.679 56.287 -0.127 0.000 0.938 117 K CB -0.312 32.172 32.500 -0.028 0.000 0.718 117 K HN 0.404 nan 8.250 nan 0.000 0.442 118 A N 0.883 123.618 122.820 -0.143 0.000 1.908 118 A HA -0.217 4.103 4.320 0.000 0.000 0.218 118 A C 2.466 179.978 177.584 -0.119 0.000 1.181 118 A CA 1.731 53.701 52.037 -0.112 0.000 0.627 118 A CB -1.279 17.659 19.000 -0.105 0.000 0.818 118 A HN 0.637 nan 8.150 nan 0.000 0.445 119 C N -0.790 118.398 119.300 -0.187 0.000 2.453 119 C HA -0.100 4.360 4.460 0.000 0.000 0.277 119 C C 2.567 177.580 174.990 0.038 0.000 1.262 119 C CA 1.357 60.321 59.018 -0.088 0.000 1.718 119 C CB -1.618 25.975 27.740 -0.245 0.000 2.031 119 C HN 0.757 nan 8.230 nan 0.000 0.480 120 H N -0.056 119.017 119.070 0.005 0.000 2.352 120 H HA -0.147 4.409 4.556 0.001 0.000 0.299 120 H C 1.691 177.019 175.328 0.000 0.000 1.097 120 H CA 1.758 57.822 56.048 0.027 0.000 1.311 120 H CB -0.078 29.689 29.762 0.008 0.000 1.377 120 H HN 0.489 nan 8.280 nan 0.000 0.504 121 D N 0.039 120.485 120.400 0.077 0.000 2.264 121 D HA -0.051 4.589 4.640 0.000 0.000 0.208 121 D C 1.997 178.250 176.300 -0.078 0.000 0.966 121 D CA 0.958 54.961 54.000 0.005 0.000 0.864 121 D CB -0.036 40.753 40.800 -0.019 0.000 0.933 121 D HN 0.457 nan 8.370 nan 0.000 0.499 122 A N -0.929 121.785 122.820 -0.177 0.000 1.997 122 A HA 0.015 4.335 4.320 0.000 0.000 0.212 122 A C 1.006 178.296 177.584 -0.489 0.000 1.178 122 A CA 0.521 52.277 52.037 -0.468 0.000 0.698 122 A CB 0.007 18.484 19.000 -0.872 0.000 0.842 122 A HN 0.179 nan 8.150 nan 0.000 0.458 123 Y N -1.583 118.765 120.300 0.079 0.000 2.499 123 Y HA 0.577 5.128 4.550 0.001 0.000 0.253 123 Y C 0.797 176.764 175.900 0.112 0.000 1.105 123 Y CA -0.548 57.606 58.100 0.091 0.000 1.240 123 Y CB 0.271 38.812 38.460 0.136 0.000 1.289 123 Y HN 0.241 nan 8.280 nan 0.000 0.534 124 A N 0.901 123.861 122.820 0.234 0.000 2.330 124 A HA 0.544 4.864 4.320 0.000 0.000 0.327 124 A C -0.229 177.415 177.584 0.100 0.000 1.155 124 A CA -0.823 51.318 52.037 0.174 0.000 0.803 124 A CB 0.755 19.834 19.000 0.131 0.000 1.208 124 A HN 0.136 nan 8.150 nan 0.000 0.477 125 K N 2.094 122.547 120.400 0.087 0.000 2.382 125 K HA 0.185 4.506 4.320 0.000 0.000 0.275 125 K C 0.124 176.742 176.600 0.029 0.000 1.009 125 K CA -0.146 56.175 56.287 0.057 0.000 0.970 125 K CB 0.644 33.178 32.500 0.057 0.000 0.934 125 K HN 0.588 nan 8.250 nan 0.000 0.479 126 K N 0.000 120.413 120.400 0.021 0.000 2.780 126 K HA 0.000 4.320 4.320 0.000 0.000 0.191 126 K CA 0.000 56.293 56.287 0.010 0.000 0.838 126 K CB 0.000 32.506 32.500 0.010 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543