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 2qao_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.152 176.300 -0.247 0.000 1.140 1 M CA 0.000 55.110 55.300 -0.317 0.000 0.988 1 M CB 0.000 32.205 32.600 -0.658 0.000 1.302 2 R N 1.471 121.897 120.500 -0.124 0.000 4.010 2 R HA -0.153 4.187 4.340 0.000 0.000 0.409 2 R C -0.953 175.382 176.300 0.058 0.000 1.120 2 R CA 1.384 57.468 56.100 -0.027 0.000 1.244 2 R CB -1.837 28.456 30.300 -0.011 0.000 1.799 2 R HN 0.646 nan 8.270 nan 0.000 0.559 3 H N 2.176 121.243 119.070 -0.006 0.000 3.254 3 H HA -0.028 4.528 4.556 0.000 0.000 0.253 3 H C 0.985 176.308 175.328 -0.008 0.000 0.853 3 H CA 1.588 57.632 56.048 -0.006 0.000 1.404 3 H CB 0.105 29.863 29.762 -0.005 0.000 1.483 3 H HN 0.204 nan 8.280 nan 0.000 0.522 4 R N 0.664 121.228 120.500 0.106 0.000 3.908 4 R HA -0.181 4.159 4.340 0.000 0.000 0.381 4 R C -0.343 175.976 176.300 0.032 0.000 1.135 4 R CA 0.560 56.687 56.100 0.045 0.000 0.990 4 R CB -1.370 28.948 30.300 0.031 0.000 1.557 4 R HN 0.514 nan 8.270 nan 0.000 0.535 5 K N 1.219 121.640 120.400 0.035 0.000 2.227 5 K HA 0.306 4.626 4.320 0.000 0.000 0.280 5 K C 0.360 176.963 176.600 0.005 0.000 1.041 5 K CA 0.002 56.298 56.287 0.015 0.000 0.905 5 K CB 1.767 34.273 32.500 0.010 0.000 1.068 5 K HN -0.008 nan 8.250 nan 0.000 0.470 6 S N 1.779 117.476 115.700 -0.005 0.000 2.654 6 S HA 0.738 5.208 4.470 0.000 0.000 0.283 6 S C -0.311 174.274 174.600 -0.025 0.000 1.180 6 S CA 0.278 58.469 58.200 -0.014 0.000 1.021 6 S CB 0.948 64.138 63.200 -0.017 0.000 1.018 6 S HN 0.862 nan 8.310 nan 0.000 0.532 7 G N 2.219 111.000 108.800 -0.032 0.000 2.784 7 G HA2 -0.052 3.908 3.960 0.000 0.000 0.686 7 G HA3 -0.052 3.908 3.960 0.000 0.000 0.686 7 G C -0.920 173.956 174.900 -0.040 0.000 1.156 7 G CA -0.752 44.318 45.100 -0.051 0.000 0.757 7 G HN 0.821 nan 8.290 nan 0.000 0.642 8 R N 1.038 121.509 120.500 -0.049 0.000 2.460 8 R HA 0.586 4.926 4.340 0.000 0.000 0.303 8 R C 1.347 177.635 176.300 -0.020 0.000 0.968 8 R CA -0.316 55.775 56.100 -0.016 0.000 0.889 8 R CB 0.903 31.213 30.300 0.016 0.000 1.123 8 R HN 0.778 nan 8.270 nan 0.000 0.455 9 Q N 5.131 124.934 119.800 0.006 0.000 2.247 9 Q HA 0.081 4.421 4.340 0.000 0.000 0.204 9 Q C 0.638 176.677 176.000 0.064 0.000 0.872 9 Q CA -0.137 55.678 55.803 0.019 0.000 0.951 9 Q CB 0.341 29.086 28.738 0.012 0.000 1.099 9 Q HN 0.617 nan 8.270 nan 0.000 0.501 10 L N 0.573 121.845 121.223 0.081 0.000 3.676 10 L HA -0.423 3.917 4.340 0.000 0.000 0.053 10 L C -0.083 176.832 176.870 0.075 0.000 4.206 10 L CA 2.582 57.482 54.840 0.100 0.000 0.845 10 L CB -1.793 40.368 42.059 0.170 0.000 3.418 10 L HN 0.824 nan 8.230 nan 0.000 0.773 11 N N -1.509 117.248 118.700 0.095 0.000 3.565 11 N HA 0.334 5.074 4.740 0.000 0.000 0.139 11 N C -0.799 174.757 175.510 0.077 0.000 1.179 11 N CA -0.117 52.974 53.050 0.068 0.000 1.876 11 N CB 0.525 39.041 38.487 0.049 0.000 1.640 11 N HN 0.407 nan 8.380 nan 0.000 0.702 12 R N 0.435 120.984 120.500 0.083 0.000 3.012 12 R HA 0.147 4.487 4.340 0.000 0.000 0.287 12 R C -1.415 174.927 176.300 0.071 0.000 0.990 12 R CA -0.781 55.358 56.100 0.065 0.000 0.839 12 R CB 0.242 30.604 30.300 0.103 0.000 1.317 12 R HN 0.371 nan 8.270 nan 0.000 0.518 13 N N -0.066 118.659 118.700 0.043 0.000 2.239 13 N HA -0.083 4.657 4.740 0.000 0.000 0.225 13 N C 0.206 175.753 175.510 0.061 0.000 1.283 13 N CA 0.612 53.686 53.050 0.039 0.000 0.868 13 N CB 0.328 38.829 38.487 0.024 0.000 1.098 13 N HN 0.472 nan 8.380 nan 0.000 0.436 14 S N -0.972 114.748 115.700 0.032 0.000 2.727 14 S HA -0.061 4.409 4.470 0.000 0.000 0.226 14 S C 1.399 176.017 174.600 0.030 0.000 0.963 14 S CA 0.508 58.719 58.200 0.018 0.000 0.950 14 S CB -0.787 62.411 63.200 -0.003 0.000 0.779 14 S HN 0.619 nan 8.310 nan 0.000 0.532 15 S N -0.303 115.433 115.700 0.061 0.000 2.452 15 S HA 0.050 4.520 4.470 0.000 0.000 0.225 15 S C 1.692 176.371 174.600 0.132 0.000 1.057 15 S CA 0.297 58.539 58.200 0.071 0.000 0.949 15 S CB -0.652 62.583 63.200 0.058 0.000 0.836 15 S HN 0.799 nan 8.310 nan 0.000 0.518 16 H N 1.084 120.177 119.070 0.038 0.000 2.319 16 H HA 0.079 4.635 4.556 0.000 0.000 0.299 16 H C 0.771 176.172 175.328 0.121 0.000 1.092 16 H CA 1.048 57.134 56.048 0.063 0.000 1.302 16 H CB 0.036 29.833 29.762 0.057 0.000 1.373 16 H HN 0.276 nan 8.280 nan 0.000 0.497 17 R N 1.094 121.696 120.500 0.170 0.000 4.739 17 R HA -0.012 4.328 4.340 0.000 0.000 0.203 17 R C 0.419 176.734 176.300 0.024 0.000 2.125 17 R CA 0.212 56.391 56.100 0.132 0.000 1.743 17 R CB 0.202 30.504 30.300 0.003 0.000 1.271 17 R HN 0.517 nan 8.270 nan 0.000 0.746 18 Q N -2.101 117.748 119.800 0.082 0.000 1.793 18 Q HA 0.142 4.482 4.340 0.000 0.000 0.186 18 Q C 0.559 176.597 176.000 0.064 0.000 0.714 18 Q CA 0.428 56.257 55.803 0.043 0.000 0.808 18 Q CB 1.384 30.134 28.738 0.019 0.000 1.211 18 Q HN 0.392 nan 8.270 nan 0.000 0.402 19 A N 0.636 123.495 122.820 0.065 0.000 1.964 19 A HA 0.080 4.400 4.320 0.000 0.000 0.198 19 A C 1.788 179.360 177.584 -0.020 0.000 1.599 19 A CA 0.619 52.673 52.037 0.029 0.000 0.968 19 A CB -0.328 18.694 19.000 0.037 0.000 1.029 19 A HN 0.230 nan 8.150 nan 0.000 0.508 20 M N -2.239 117.282 119.600 -0.132 0.000 2.700 20 M HA 0.292 4.772 4.480 0.000 0.000 0.249 20 M C 0.759 176.892 176.300 -0.279 0.000 1.082 20 M CA 1.764 56.901 55.300 -0.271 0.000 1.077 20 M CB -0.459 31.797 32.600 -0.573 0.000 1.477 20 M HN 0.172 nan 8.290 nan 0.000 0.529 21 F N -0.677 119.201 119.950 -0.120 0.000 2.637 21 F HA 0.378 4.905 4.527 0.000 0.000 0.284 21 F C 2.513 178.284 175.800 -0.048 0.000 1.105 21 F CA -0.015 57.940 58.000 -0.076 0.000 1.356 21 F CB 0.016 38.976 39.000 -0.066 0.000 1.096 21 F HN 0.045 nan 8.300 nan 0.000 0.616 22 R N 0.511 121.087 120.500 0.127 0.000 2.075 22 R HA -0.060 4.280 4.340 0.000 0.000 0.226 22 R C 1.581 177.903 176.300 0.036 0.000 1.114 22 R CA 1.326 57.469 56.100 0.071 0.000 0.972 22 R CB -0.114 30.214 30.300 0.047 0.000 0.869 22 R HN 0.156 nan 8.270 nan 0.000 0.437 23 N N 0.438 119.145 118.700 0.010 0.000 2.396 23 N HA -0.160 4.580 4.740 0.000 0.000 0.180 23 N C 1.579 177.080 175.510 -0.015 0.000 1.028 23 N CA 1.035 54.084 53.050 -0.001 0.000 0.893 23 N CB -0.015 38.462 38.487 -0.017 0.000 0.967 23 N HN 0.330 nan 8.380 nan 0.000 0.440 24 M N 0.568 120.141 119.600 -0.044 0.000 2.191 24 M HA 0.052 4.532 4.480 0.000 0.000 0.262 24 M C 2.038 178.331 176.300 -0.011 0.000 1.083 24 M CA 0.971 56.230 55.300 -0.069 0.000 1.154 24 M CB -0.023 32.470 32.600 -0.179 0.000 1.344 24 M HN 0.091 nan 8.290 nan 0.000 0.431 25 A N 0.358 123.192 122.820 0.023 0.000 1.873 25 A HA -0.135 4.185 4.320 0.000 0.000 0.218 25 A C 2.260 179.872 177.584 0.046 0.000 1.193 25 A CA 2.124 54.191 52.037 0.049 0.000 0.629 25 A CB -1.910 17.133 19.000 0.072 0.000 0.826 25 A HN 0.657 nan 8.150 nan 0.000 0.447 26 G N -1.366 107.460 108.800 0.044 0.000 2.422 26 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 26 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 26 G C 1.871 176.811 174.900 0.067 0.000 1.146 26 G CA 1.452 46.581 45.100 0.049 0.000 0.769 26 G HN 0.572 nan 8.290 nan 0.000 0.547 27 S N -0.456 115.285 115.700 0.068 0.000 2.447 27 S HA 0.049 4.519 4.470 0.000 0.000 0.233 27 S C 2.089 176.785 174.600 0.159 0.000 1.006 27 S CA 0.686 58.953 58.200 0.112 0.000 0.957 27 S CB -0.182 63.039 63.200 0.036 0.000 0.773 27 S HN 0.264 nan 8.310 nan 0.000 0.507 28 L N 1.531 122.811 121.223 0.096 0.000 2.068 28 L HA 0.069 4.409 4.340 0.000 0.000 0.204 28 L C 2.097 179.034 176.870 0.111 0.000 1.076 28 L CA 1.532 56.433 54.840 0.102 0.000 0.753 28 L CB -1.258 40.841 42.059 0.067 0.000 0.910 28 L HN 0.209 nan 8.230 nan 0.000 0.439 29 V N 0.713 120.674 119.914 0.078 0.000 2.660 29 V HA -0.279 3.841 4.120 0.000 0.000 0.257 29 V C 2.704 178.819 176.094 0.036 0.000 1.088 29 V CA 1.565 63.896 62.300 0.052 0.000 1.106 29 V CB -0.820 31.015 31.823 0.021 0.000 0.686 29 V HN 0.446 nan 8.190 nan 0.000 0.481 30 R N -0.307 120.223 120.500 0.051 0.000 2.056 30 R HA -0.016 4.324 4.340 0.000 0.000 0.220 30 R C 2.305 178.544 176.300 -0.101 0.000 1.187 30 R CA 1.533 57.596 56.100 -0.060 0.000 0.932 30 R CB -0.442 29.781 30.300 -0.129 0.000 0.821 30 R HN 0.561 nan 8.270 nan 0.000 0.449 31 H N 0.846 119.931 119.070 0.025 0.000 2.546 31 H HA 0.063 4.619 4.556 0.000 0.000 0.277 31 H C 0.107 175.460 175.328 0.040 0.000 1.004 31 H CA 0.901 56.967 56.048 0.030 0.000 1.231 31 H CB -0.091 29.692 29.762 0.034 0.000 1.382 31 H HN 0.396 nan 8.280 nan 0.000 0.580 32 E N -1.349 118.951 120.200 0.166 0.000 3.547 32 E HA -0.218 4.132 4.350 0.000 0.000 0.300 32 E C -0.625 176.055 176.600 0.134 0.000 0.857 32 E CA 0.915 57.394 56.400 0.131 0.000 1.039 32 E CB -2.128 27.634 29.700 0.103 0.000 1.524 32 E HN 0.557 nan 8.360 nan 0.000 0.457 33 I N -2.292 118.369 120.570 0.152 0.000 2.775 33 I HA 0.657 4.827 4.170 0.000 0.000 0.295 33 I C -0.681 175.515 176.117 0.132 0.000 1.287 33 I CA -1.053 60.339 61.300 0.152 0.000 1.029 33 I CB 1.704 39.791 38.000 0.145 0.000 1.282 33 I HN -0.012 nan 8.210 nan 0.000 0.426 34 I N 3.142 123.800 120.570 0.146 0.000 2.841 34 I HA 0.405 4.575 4.170 0.000 0.000 0.298 34 I C -1.077 174.979 176.117 -0.101 0.000 1.304 34 I CA -0.872 60.439 61.300 0.017 0.000 1.019 34 I CB 2.765 40.742 38.000 -0.038 0.000 1.282 34 I HN 0.616 nan 8.210 nan 0.000 0.432 35 K N 2.524 122.757 120.400 -0.278 0.000 2.655 35 K HA 0.392 4.712 4.320 0.000 0.000 0.213 35 K C -0.198 176.210 176.600 -0.319 0.000 1.126 35 K CA -0.431 55.522 56.287 -0.557 0.000 1.076 35 K CB 0.912 33.001 32.500 -0.687 0.000 1.644 35 K HN 0.445 nan 8.250 nan 0.000 0.523 36 T N 0.013 114.425 114.554 -0.236 0.000 2.867 36 T HA 0.242 4.592 4.350 0.000 0.000 0.286 36 T C -0.086 174.510 174.700 -0.172 0.000 1.022 36 T CA -0.489 61.499 62.100 -0.186 0.000 0.933 36 T CB 0.588 69.353 68.868 -0.172 0.000 1.280 36 T HN 0.423 nan 8.240 nan 0.000 0.566 37 T N 2.818 117.282 114.554 -0.150 0.000 2.884 37 T HA 0.172 4.522 4.350 0.000 0.000 0.298 37 T C 1.411 176.046 174.700 -0.108 0.000 0.998 37 T CA -0.447 61.575 62.100 -0.129 0.000 1.124 37 T CB 0.950 69.751 68.868 -0.111 0.000 0.931 37 T HN 0.525 nan 8.240 nan 0.000 0.531 38 L N 5.536 126.697 121.223 -0.104 0.000 1.991 38 L HA -0.086 4.254 4.340 0.000 0.000 0.221 38 L C -0.958 175.884 176.870 -0.046 0.000 1.079 38 L CA 2.382 57.178 54.840 -0.075 0.000 0.778 38 L CB -1.530 40.478 42.059 -0.085 0.000 0.893 38 L HN 0.486 nan 8.230 nan 0.000 0.437 39 P HA -0.169 nan 4.420 nan 0.000 0.216 39 P C 1.098 178.412 177.300 0.023 0.000 1.153 39 P CA 1.667 64.766 63.100 -0.001 0.000 0.848 39 P CB -0.143 31.556 31.700 -0.001 0.000 0.787 40 K N -1.036 119.344 120.400 -0.032 0.000 2.585 40 K HA 0.024 4.344 4.320 0.000 0.000 0.194 40 K C 1.453 177.988 176.600 -0.109 0.000 1.037 40 K CA 0.765 56.986 56.287 -0.111 0.000 0.964 40 K CB -0.202 32.173 32.500 -0.209 0.000 0.787 40 K HN 0.137 nan 8.250 nan 0.000 0.488 41 A N 0.804 123.607 122.820 -0.029 0.000 2.016 41 A HA 0.028 4.348 4.320 0.000 0.000 0.202 41 A C 1.455 179.064 177.584 0.041 0.000 1.632 41 A CA -0.055 51.977 52.037 -0.009 0.000 0.891 41 A CB 0.088 19.071 19.000 -0.028 0.000 1.103 41 A HN 0.069 nan 8.150 nan 0.000 0.547 42 K N 0.418 120.837 120.400 0.031 0.000 2.362 42 K HA -0.145 4.175 4.320 0.000 0.000 0.202 42 K C 1.467 178.102 176.600 0.059 0.000 1.045 42 K CA 1.349 57.654 56.287 0.031 0.000 0.936 42 K CB 0.028 32.538 32.500 0.017 0.000 0.747 42 K HN 0.406 nan 8.250 nan 0.000 0.467 43 E N 0.745 121.019 120.200 0.124 0.000 2.065 43 E HA -0.059 4.291 4.350 0.000 0.000 0.191 43 E C 1.958 178.708 176.600 0.250 0.000 0.960 43 E CA 0.339 56.848 56.400 0.183 0.000 0.824 43 E CB -0.260 29.640 29.700 0.334 0.000 0.793 43 E HN 0.132 nan 8.360 nan 0.000 0.459 44 L N 2.174 123.623 121.223 0.377 0.000 2.197 44 L HA -0.202 4.138 4.340 0.000 0.000 0.215 44 L C 2.313 179.270 176.870 0.145 0.000 1.095 44 L CA 1.688 56.708 54.840 0.299 0.000 0.764 44 L CB -0.429 41.693 42.059 0.105 0.000 0.897 44 L HN 0.014 nan 8.230 nan 0.000 0.436 45 R N 0.738 121.294 120.500 0.094 0.000 2.122 45 R HA -0.183 4.157 4.340 0.000 0.000 0.236 45 R C 1.361 177.681 176.300 0.034 0.000 1.129 45 R CA 2.057 58.183 56.100 0.044 0.000 0.925 45 R CB -0.380 29.931 30.300 0.018 0.000 0.850 45 R HN 0.561 nan 8.270 nan 0.000 0.431 46 R N 0.887 121.400 120.500 0.023 0.000 4.902 46 R HA 0.058 4.398 4.340 0.000 0.000 0.201 46 R C 0.077 176.384 176.300 0.011 0.000 2.020 46 R CA 0.084 56.187 56.100 0.004 0.000 1.674 46 R CB 0.490 30.779 30.300 -0.017 0.000 1.349 46 R HN 0.197 nan 8.270 nan 0.000 0.813 47 V N -1.031 118.908 119.914 0.042 0.000 3.151 47 V HA -0.035 4.085 4.120 0.000 0.000 0.235 47 V C 1.572 177.700 176.094 0.056 0.000 1.501 47 V CA 0.081 62.410 62.300 0.049 0.000 1.211 47 V CB 0.796 32.682 31.823 0.105 0.000 1.049 47 V HN 0.204 nan 8.190 nan 0.000 0.455 48 V N 0.212 120.166 119.914 0.066 0.000 2.436 48 V HA -0.008 4.112 4.120 0.000 0.000 0.240 48 V C 2.326 178.471 176.094 0.085 0.000 1.040 48 V CA 1.598 63.935 62.300 0.062 0.000 1.052 48 V CB -0.405 31.457 31.823 0.065 0.000 0.707 48 V HN 0.500 nan 8.190 nan 0.000 0.469 49 E N 0.774 121.052 120.200 0.131 0.000 2.114 49 E HA -0.256 4.094 4.350 0.000 0.000 0.199 49 E C -0.298 176.445 176.600 0.239 0.000 1.008 49 E CA 2.000 58.570 56.400 0.284 0.000 0.810 49 E CB -1.467 28.282 29.700 0.083 0.000 0.739 49 E HN 0.521 nan 8.360 nan 0.000 0.456 50 P HA -0.139 nan 4.420 nan 0.000 0.216 50 P C 1.521 178.862 177.300 0.069 0.000 1.153 50 P CA 0.811 63.963 63.100 0.086 0.000 0.848 50 P CB 0.032 31.760 31.700 0.047 0.000 0.787 51 L N -1.046 120.202 121.223 0.041 0.000 2.046 51 L HA -0.128 4.212 4.340 0.000 0.000 0.208 51 L C 2.282 179.117 176.870 -0.058 0.000 1.077 51 L CA 1.657 56.494 54.840 -0.005 0.000 0.747 51 L CB -1.052 40.996 42.059 -0.018 0.000 0.896 51 L HN -0.096 nan 8.230 nan 0.000 0.432 52 I N -1.455 119.075 120.570 -0.067 0.000 2.179 52 I HA -0.332 3.838 4.170 0.000 0.000 0.242 52 I C 2.208 178.233 176.117 -0.154 0.000 1.088 52 I CA 1.628 62.808 61.300 -0.200 0.000 1.357 52 I CB -0.568 37.141 38.000 -0.485 0.000 1.051 52 I HN 0.276 nan 8.210 nan 0.000 0.409 53 T N 1.451 116.006 114.554 0.003 0.000 2.684 53 T HA -0.225 4.125 4.350 0.000 0.000 0.267 53 T C 1.837 176.584 174.700 0.079 0.000 1.036 53 T CA 1.592 63.752 62.100 0.101 0.000 1.148 53 T CB -0.472 68.501 68.868 0.175 0.000 0.863 53 T HN 0.241 nan 8.240 nan 0.000 0.436 54 L N 1.329 122.598 121.223 0.076 0.000 2.265 54 L HA 0.164 4.504 4.340 0.000 0.000 0.215 54 L C 2.356 179.349 176.870 0.205 0.000 1.117 54 L CA 1.477 56.392 54.840 0.124 0.000 0.782 54 L CB -0.824 41.302 42.059 0.112 0.000 0.914 54 L HN 0.202 nan 8.230 nan 0.000 0.441 55 A N -0.832 122.015 122.820 0.045 0.000 2.067 55 A HA -0.102 4.218 4.320 0.000 0.000 0.217 55 A C 2.241 179.953 177.584 0.213 0.000 1.156 55 A CA 1.044 53.060 52.037 -0.035 0.000 0.683 55 A CB -0.419 18.385 19.000 -0.327 0.000 0.808 55 A HN 0.492 nan 8.150 nan 0.000 0.455 56 K N -0.197 120.278 120.400 0.124 0.000 2.113 56 K HA -0.094 4.226 4.320 0.000 0.000 0.208 56 K C 0.008 176.695 176.600 0.145 0.000 1.047 56 K CA 1.376 57.731 56.287 0.114 0.000 0.928 56 K CB -0.269 32.286 32.500 0.090 0.000 0.716 56 K HN 0.423 nan 8.250 nan 0.000 0.446 57 T N 0.732 115.390 114.554 0.172 0.000 2.859 57 T HA 0.121 4.471 4.350 0.000 0.000 0.281 57 T C -0.129 174.598 174.700 0.045 0.000 1.005 57 T CA -0.839 61.321 62.100 0.101 0.000 1.025 57 T CB 1.931 70.838 68.868 0.064 0.000 0.977 57 T HN 0.014 nan 8.240 nan 0.000 0.458 58 D N 1.011 121.361 120.400 -0.083 0.000 2.252 58 D HA 0.438 5.078 4.640 0.000 0.000 0.289 58 D C 0.021 176.130 176.300 -0.317 0.000 1.161 58 D CA 0.222 54.031 54.000 -0.318 0.000 1.060 58 D CB 0.375 41.060 40.800 -0.191 0.000 1.143 58 D HN 0.658 nan 8.370 nan 0.000 0.519 59 S N -1.903 113.631 115.700 -0.276 0.000 2.968 59 S HA -0.131 4.339 4.470 0.000 0.000 0.857 59 S C 0.933 175.409 174.600 -0.208 0.000 0.949 59 S CA 0.218 58.305 58.200 -0.188 0.000 1.383 59 S CB -1.046 62.085 63.200 -0.116 0.000 0.988 59 S HN 0.255 nan 8.310 nan 0.000 0.236 60 V N 5.414 125.245 119.914 -0.139 0.000 2.439 60 V HA -0.246 3.874 4.120 0.000 0.000 0.253 60 V C 2.792 178.848 176.094 -0.064 0.000 1.074 60 V CA 2.957 65.197 62.300 -0.100 0.000 1.076 60 V CB -1.938 29.849 31.823 -0.059 0.000 0.664 60 V HN 1.183 nan 8.190 nan 0.000 0.461 61 A N 1.414 124.200 122.820 -0.057 0.000 1.830 61 A HA -0.193 4.127 4.320 0.000 0.000 0.214 61 A C 1.460 179.040 177.584 -0.008 0.000 1.218 61 A CA 1.736 53.760 52.037 -0.021 0.000 0.628 61 A CB -0.828 18.161 19.000 -0.019 0.000 0.860 61 A HN 0.651 nan 8.150 nan 0.000 0.454 62 N N -0.018 118.667 118.700 -0.025 0.000 3.167 62 N HA 0.143 4.883 4.740 0.000 0.000 0.318 62 N C 0.530 176.024 175.510 -0.026 0.000 1.268 62 N CA 0.445 53.514 53.050 0.031 0.000 1.197 62 N CB 0.525 39.041 38.487 0.048 0.000 1.464 62 N HN 0.508 nan 8.380 nan 0.000 0.555 63 R N 0.420 120.926 120.500 0.009 0.000 4.528 63 R HA 0.200 4.540 4.340 0.000 0.000 0.121 63 R C 1.705 178.120 176.300 0.192 0.000 0.727 63 R CA 0.011 56.117 56.100 0.011 0.000 0.977 63 R CB 0.187 30.378 30.300 -0.182 0.000 1.506 63 R HN -0.030 nan 8.270 nan 0.000 0.428 64 R N 0.954 121.534 120.500 0.133 0.000 2.105 64 R HA -0.113 4.227 4.340 0.000 0.000 0.239 64 R C 2.011 178.448 176.300 0.230 0.000 1.135 64 R CA 1.729 57.960 56.100 0.217 0.000 0.967 64 R CB -0.595 29.791 30.300 0.144 0.000 0.861 64 R HN 0.165 nan 8.270 nan 0.000 0.442 65 L N 0.848 122.164 121.223 0.156 0.000 2.083 65 L HA -0.041 4.299 4.340 0.000 0.000 0.209 65 L C 2.157 179.119 176.870 0.152 0.000 1.083 65 L CA 1.890 56.803 54.840 0.122 0.000 0.752 65 L CB -0.641 41.475 42.059 0.095 0.000 0.899 65 L HN 0.111 nan 8.230 nan 0.000 0.433 66 A N -1.344 121.616 122.820 0.232 0.000 2.067 66 A HA -0.167 4.153 4.320 0.000 0.000 0.219 66 A C 2.109 179.851 177.584 0.263 0.000 1.158 66 A CA 1.320 53.506 52.037 0.248 0.000 0.661 66 A CB -0.988 18.262 19.000 0.417 0.000 0.801 66 A HN 0.555 nan 8.150 nan 0.000 0.452 67 F N 0.790 120.805 119.950 0.109 0.000 2.335 67 F HA 0.219 4.746 4.527 0.000 0.000 0.296 67 F C 2.276 178.108 175.800 0.053 0.000 1.091 67 F CA 0.181 58.227 58.000 0.077 0.000 1.399 67 F CB -0.708 38.335 39.000 0.072 0.000 1.067 67 F HN 0.250 nan 8.300 nan 0.000 0.520 68 A N 2.223 125.013 122.820 -0.051 0.000 1.842 68 A HA -0.165 4.155 4.320 0.000 0.000 0.217 68 A C 1.297 178.795 177.584 -0.142 0.000 1.206 68 A CA 1.384 53.322 52.037 -0.165 0.000 0.630 68 A CB -0.973 17.998 19.000 -0.048 0.000 0.839 68 A HN 0.356 nan 8.150 nan 0.000 0.447 69 R N 0.399 120.876 120.500 -0.038 0.000 2.643 69 R HA 0.299 4.639 4.340 0.000 0.000 0.270 69 R C 0.160 176.460 176.300 0.000 0.000 1.061 69 R CA 0.672 56.761 56.100 -0.018 0.000 1.107 69 R CB -1.261 29.046 30.300 0.011 0.000 0.999 69 R HN 1.090 nan 8.270 nan 0.000 0.460 70 T N -1.095 113.463 114.554 0.006 0.000 2.481 70 T HA -0.157 4.193 4.350 0.000 0.000 0.509 70 T C 0.510 175.244 174.700 0.057 0.000 0.816 70 T CA 0.685 62.808 62.100 0.038 0.000 2.695 70 T CB -0.684 68.219 68.868 0.059 0.000 1.693 70 T HN 0.824 nan 8.240 nan 0.000 0.491 71 R N 0.922 121.422 120.500 -0.001 0.000 2.377 71 R HA 0.067 4.407 4.340 0.000 0.000 0.207 71 R C 0.789 177.253 176.300 0.273 0.000 1.075 71 R CA 0.647 56.734 56.100 -0.020 0.000 1.035 71 R CB -0.181 30.081 30.300 -0.064 0.000 0.857 71 R HN 0.749 nan 8.270 nan 0.000 0.475 72 D N -0.175 120.350 120.400 0.208 0.000 2.398 72 D HA -0.051 4.589 4.640 0.000 0.000 0.250 72 D C 0.239 176.668 176.300 0.216 0.000 1.287 72 D CA 0.102 54.214 54.000 0.186 0.000 0.992 72 D CB -0.071 40.792 40.800 0.105 0.000 1.071 72 D HN 0.016 nan 8.370 nan 0.000 0.514 73 N N 2.383 121.213 118.700 0.218 0.000 2.609 73 N HA -0.132 4.608 4.740 0.000 0.000 0.190 73 N C 1.221 176.716 175.510 -0.024 0.000 1.157 73 N CA 0.521 53.548 53.050 -0.038 0.000 0.918 73 N CB 0.265 38.565 38.487 -0.313 0.000 0.978 73 N HN 0.548 nan 8.380 nan 0.000 0.448 74 E N -0.156 120.062 120.200 0.029 0.000 2.065 74 E HA -0.035 4.315 4.350 0.000 0.000 0.191 74 E C 1.891 178.498 176.600 0.013 0.000 0.960 74 E CA 0.576 56.983 56.400 0.012 0.000 0.824 74 E CB -0.070 29.639 29.700 0.016 0.000 0.793 74 E HN 0.518 nan 8.360 nan 0.000 0.459 75 I N 0.386 120.971 120.570 0.024 0.000 2.567 75 I HA -0.131 4.039 4.170 0.000 0.000 0.257 75 I C 2.244 178.354 176.117 -0.011 0.000 1.184 75 I CA 1.020 62.323 61.300 0.005 0.000 1.451 75 I CB -0.571 37.438 38.000 0.014 0.000 1.089 75 I HN 0.069 nan 8.210 nan 0.000 0.441 76 V N 0.086 120.013 119.914 0.023 0.000 2.720 76 V HA -0.110 4.010 4.120 0.000 0.000 0.256 76 V C 2.733 178.855 176.094 0.047 0.000 1.082 76 V CA 1.515 63.829 62.300 0.024 0.000 1.101 76 V CB -1.405 30.502 31.823 0.139 0.000 0.693 76 V HN 0.462 nan 8.190 nan 0.000 0.479 77 A N 0.788 123.633 122.820 0.042 0.000 1.898 77 A HA -0.083 4.237 4.320 0.000 0.000 0.214 77 A C 2.238 179.830 177.584 0.014 0.000 1.183 77 A CA 1.728 53.797 52.037 0.052 0.000 0.622 77 A CB -0.594 18.418 19.000 0.020 0.000 0.824 77 A HN 0.544 nan 8.150 nan 0.000 0.444 78 K N -0.467 119.919 120.400 -0.023 0.000 2.211 78 K HA -0.031 4.289 4.320 0.000 0.000 0.204 78 K C 0.282 176.834 176.600 -0.080 0.000 1.047 78 K CA 0.756 57.016 56.287 -0.045 0.000 0.935 78 K CB -0.590 31.883 32.500 -0.045 0.000 0.728 78 K HN 0.442 nan 8.250 nan 0.000 0.452 79 L N -0.330 120.805 121.223 -0.146 0.000 2.399 79 L HA 0.199 4.539 4.340 0.000 0.000 0.265 79 L C 0.466 177.196 176.870 -0.234 0.000 1.089 79 L CA -0.274 54.367 54.840 -0.331 0.000 0.802 79 L CB 0.336 42.016 42.059 -0.633 0.000 1.180 79 L HN 0.167 nan 8.230 nan 0.000 0.454 80 F N -1.334 118.607 119.950 -0.014 0.000 2.568 80 F HA -0.415 4.112 4.527 0.000 0.000 0.650 80 F C 1.429 177.212 175.800 -0.027 0.000 0.492 80 F CA 1.815 59.805 58.000 -0.017 0.000 0.801 80 F CB -1.421 37.572 39.000 -0.011 0.000 1.661 80 F HN 0.612 nan 8.300 nan 0.000 0.261 81 N N -0.412 118.370 118.700 0.137 0.000 2.418 81 N HA 0.137 4.878 4.740 0.000 0.000 0.199 81 N C 1.399 176.906 175.510 -0.005 0.000 1.044 81 N CA 1.150 54.234 53.050 0.057 0.000 0.943 81 N CB -0.407 38.108 38.487 0.047 0.000 1.154 81 N HN 0.427 nan 8.380 nan 0.000 0.467 82 E N 0.422 120.603 120.200 -0.032 0.000 2.408 82 E HA 0.010 4.360 4.350 0.000 0.000 0.289 82 E C 1.294 177.822 176.600 -0.119 0.000 0.770 82 E CA 0.512 56.870 56.400 -0.071 0.000 1.717 82 E CB -0.284 29.375 29.700 -0.069 0.000 1.271 82 E HN 0.226 nan 8.360 nan 0.000 0.567 83 L N -0.044 121.094 121.223 -0.142 0.000 2.651 83 L HA 0.098 4.438 4.340 0.000 0.000 0.236 83 L C 1.513 178.287 176.870 -0.159 0.000 1.173 83 L CA 1.474 56.181 54.840 -0.221 0.000 0.843 83 L CB -1.553 40.455 42.059 -0.085 0.000 0.964 83 L HN 0.249 nan 8.230 nan 0.000 0.454 84 G N 0.985 109.720 108.800 -0.108 0.000 2.616 84 G HA2 -0.087 3.873 3.960 0.000 0.000 0.215 84 G HA3 -0.087 3.873 3.960 0.000 0.000 0.215 84 G C -0.546 174.330 174.900 -0.040 0.000 1.284 84 G CA 0.808 45.876 45.100 -0.054 0.000 0.823 84 G HN 0.421 nan 8.290 nan 0.000 0.569 85 P HA 0.032 nan 4.420 nan 0.000 0.223 85 P C 1.989 179.235 177.300 -0.089 0.000 1.151 85 P CA 0.423 63.504 63.100 -0.031 0.000 0.787 85 P CB 0.065 31.753 31.700 -0.020 0.000 0.788 86 R N -0.700 119.682 120.500 -0.198 0.000 2.115 86 R HA -0.133 4.207 4.340 0.000 0.000 0.239 86 R C 1.245 177.333 176.300 -0.354 0.000 1.133 86 R CA 1.565 57.443 56.100 -0.370 0.000 0.935 86 R CB -1.165 28.739 30.300 -0.661 0.000 0.853 86 R HN 0.274 nan 8.270 nan 0.000 0.433 87 F N 0.173 120.077 119.950 -0.078 0.000 2.663 87 F HA 0.263 4.790 4.527 0.000 0.000 0.299 87 F C 1.098 176.880 175.800 -0.029 0.000 1.143 87 F CA -0.426 57.536 58.000 -0.062 0.000 1.387 87 F CB -0.199 38.636 39.000 -0.275 0.000 1.019 87 F HN -0.043 nan 8.300 nan 0.000 0.523 88 A N 0.255 123.128 122.820 0.088 0.000 2.711 88 A HA 0.368 4.688 4.320 0.000 0.000 0.242 88 A C 1.127 178.768 177.584 0.094 0.000 1.607 88 A CA 0.967 53.051 52.037 0.079 0.000 1.370 88 A CB -1.098 17.925 19.000 0.039 0.000 0.934 88 A HN 0.396 nan 8.150 nan 0.000 0.628 89 S N -2.280 113.507 115.700 0.145 0.000 1.853 89 S HA 0.088 4.558 4.470 0.000 0.000 0.218 89 S C 0.366 175.064 174.600 0.164 0.000 0.823 89 S CA -0.378 57.898 58.200 0.127 0.000 1.614 89 S CB -0.428 62.828 63.200 0.093 0.000 1.088 89 S HN 0.492 nan 8.310 nan 0.000 0.475 90 R N 2.023 122.679 120.500 0.260 0.000 2.784 90 R HA 0.667 5.007 4.340 0.000 0.000 0.266 90 R C 1.333 177.757 176.300 0.206 0.000 1.044 90 R CA 0.914 57.179 56.100 0.274 0.000 1.151 90 R CB 0.253 30.834 30.300 0.468 0.000 1.037 90 R HN 0.408 nan 8.270 nan 0.000 0.478 91 A N 1.487 124.345 122.820 0.063 0.000 2.178 91 A HA 0.224 4.544 4.320 0.000 0.000 0.211 91 A C 1.274 178.764 177.584 -0.157 0.000 1.157 91 A CA 1.070 53.101 52.037 -0.011 0.000 0.780 91 A CB -0.034 18.947 19.000 -0.031 0.000 0.828 91 A HN 0.920 nan 8.150 nan 0.000 0.476 92 G N -2.358 106.170 108.800 -0.453 0.000 2.977 92 G HA2 -0.012 3.948 3.960 0.000 0.000 0.211 92 G HA3 -0.012 3.948 3.960 0.000 0.000 0.211 92 G C 0.914 175.049 174.900 -1.275 0.000 0.994 92 G CA 0.081 44.488 45.100 -1.155 0.000 0.795 92 G HN 1.119 nan 8.290 nan 0.000 0.518 93 G N 1.008 109.424 108.800 -0.640 0.000 3.356 93 G HA2 0.318 4.278 3.960 0.000 0.000 0.239 93 G HA3 0.318 4.278 3.960 0.000 0.000 0.239 93 G C 0.913 175.589 174.900 -0.372 0.000 1.252 93 G CA 0.409 45.268 45.100 -0.401 0.000 1.611 93 G HN 0.449 nan 8.290 nan 0.000 0.580 94 Y N -0.140 119.911 120.300 -0.415 0.000 2.651 94 Y HA 0.092 4.642 4.550 0.000 0.000 0.296 94 Y C 1.666 177.327 175.900 -0.400 0.000 1.150 94 Y CA -0.007 57.601 58.100 -0.820 0.000 1.348 94 Y CB -0.492 37.262 38.460 -1.176 0.000 0.983 94 Y HN 0.189 nan 8.280 nan 0.000 0.555 95 T N -0.019 114.460 114.554 -0.124 0.000 2.893 95 T HA 0.667 5.017 4.350 0.000 0.000 0.291 95 T C -0.712 173.977 174.700 -0.019 0.000 1.028 95 T CA -0.780 61.300 62.100 -0.033 0.000 0.995 95 T CB 1.356 70.214 68.868 -0.017 0.000 1.051 95 T HN 0.000 nan 8.240 nan 0.000 0.470 96 R N 1.895 122.407 120.500 0.021 0.000 2.875 96 R HA 0.717 5.057 4.340 0.000 0.000 0.251 96 R C 0.669 176.991 176.300 0.038 0.000 1.123 96 R CA -0.441 55.674 56.100 0.026 0.000 1.064 96 R CB 0.796 31.120 30.300 0.040 0.000 1.205 96 R HN 0.645 nan 8.270 nan 0.000 0.503 97 I N -2.079 118.517 120.570 0.043 0.000 4.398 97 I HA 0.350 4.520 4.170 0.000 0.000 0.310 97 I C -0.537 175.637 176.117 0.094 0.000 1.232 97 I CA -0.170 61.163 61.300 0.055 0.000 1.312 97 I CB 0.046 38.063 38.000 0.029 0.000 1.347 97 I HN 0.158 nan 8.210 nan 0.000 0.454 98 L N 3.671 124.944 121.223 0.084 0.000 3.509 98 L HA -0.213 4.127 4.340 0.000 0.000 0.608 98 L C 0.185 177.145 176.870 0.149 0.000 1.032 98 L CA 1.095 56.001 54.840 0.110 0.000 1.125 98 L CB -1.846 40.282 42.059 0.115 0.000 1.218 98 L HN 0.614 nan 8.230 nan 0.000 0.727 99 K N 1.964 122.420 120.400 0.095 0.000 2.120 99 K HA 0.500 4.820 4.320 0.000 0.000 0.245 99 K C 0.984 177.653 176.600 0.114 0.000 1.024 99 K CA 0.191 56.524 56.287 0.077 0.000 0.906 99 K CB 1.217 33.742 32.500 0.043 0.000 1.051 99 K HN 0.849 nan 8.250 nan 0.000 0.491 100 C N -3.316 116.039 119.300 0.092 0.000 5.548 100 C HA 0.213 4.673 4.460 0.000 0.000 0.387 100 C C 1.105 176.188 174.990 0.154 0.000 0.849 100 C CA -0.104 59.000 59.018 0.143 0.000 2.407 100 C CB -1.231 26.612 27.740 0.171 0.000 2.506 100 C HN 1.064 nan 8.230 nan 0.000 0.368 101 G N 1.232 110.028 108.800 -0.006 0.000 2.909 101 G HA2 0.086 4.046 3.960 0.000 0.000 0.385 101 G HA3 0.086 4.046 3.960 0.000 0.000 0.385 101 G C -0.363 174.528 174.900 -0.014 0.000 1.436 101 G CA 0.644 45.627 45.100 -0.195 0.000 0.949 101 G HN 1.920 nan 8.290 nan 0.000 0.556 102 F N -2.450 117.488 119.950 -0.020 0.000 2.201 102 F HA -0.122 4.405 4.527 0.000 0.000 0.470 102 F C 0.811 176.598 175.800 -0.022 0.000 1.227 102 F CA 0.998 58.988 58.000 -0.016 0.000 1.522 102 F CB -0.790 38.206 39.000 -0.007 0.000 2.383 102 F HN 0.864 nan 8.300 nan 0.000 0.741 103 R N 1.924 122.474 120.500 0.083 0.000 2.608 103 R HA 0.833 5.173 4.340 0.000 0.000 0.255 103 R C 1.198 177.530 176.300 0.054 0.000 1.086 103 R CA 0.095 56.219 56.100 0.040 0.000 1.125 103 R CB 1.096 31.389 30.300 -0.012 0.000 1.193 103 R HN 0.531 nan 8.270 nan 0.000 0.553 104 A N 1.130 123.968 122.820 0.030 0.000 1.822 104 A HA 0.016 4.336 4.320 0.000 0.000 0.214 104 A C 1.956 179.554 177.584 0.023 0.000 1.245 104 A CA 1.392 53.445 52.037 0.027 0.000 0.608 104 A CB -1.809 17.200 19.000 0.015 0.000 0.896 104 A HN 0.899 nan 8.150 nan 0.000 0.457 105 G N 0.722 109.529 108.800 0.011 0.000 2.672 105 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 105 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 105 G C 0.357 175.265 174.900 0.013 0.000 1.238 105 G CA 1.374 46.479 45.100 0.009 0.000 0.791 105 G HN 0.789 nan 8.290 nan 0.000 0.606 106 D N -1.183 119.222 120.400 0.008 0.000 2.210 106 D HA 0.145 4.785 4.640 0.000 0.000 0.249 106 D C 0.555 176.868 176.300 0.023 0.000 1.078 106 D CA -0.806 53.199 54.000 0.009 0.000 0.875 106 D CB 0.765 41.561 40.800 -0.007 0.000 1.175 106 D HN 0.231 nan 8.370 nan 0.000 0.440 107 N N 0.887 119.611 118.700 0.040 0.000 2.627 107 N HA -0.091 4.649 4.740 0.000 0.000 0.196 107 N C -0.083 175.436 175.510 0.015 0.000 1.268 107 N CA -0.375 52.728 53.050 0.088 0.000 0.904 107 N CB -0.028 38.527 38.487 0.114 0.000 1.016 107 N HN 0.613 nan 8.380 nan 0.000 0.448 108 A N 2.180 124.980 122.820 -0.033 0.000 2.567 108 A HA 0.079 4.399 4.320 0.000 0.000 0.240 108 A C -2.173 175.301 177.584 -0.184 0.000 1.053 108 A CA -0.716 51.262 52.037 -0.099 0.000 0.755 108 A CB 0.072 19.029 19.000 -0.072 0.000 0.978 108 A HN 0.247 nan 8.150 nan 0.000 0.507 109 P HA 0.190 nan 4.420 nan 0.000 0.286 109 P C -0.392 176.768 177.300 -0.235 0.000 1.321 109 P CA -0.176 62.680 63.100 -0.406 0.000 0.790 109 P CB 0.891 32.302 31.700 -0.483 0.000 0.897 110 M N 2.812 122.298 119.600 -0.190 0.000 2.114 110 M HA 0.648 5.128 4.480 0.000 0.000 0.280 110 M C 0.796 177.005 176.300 -0.152 0.000 1.209 110 M CA -0.563 54.638 55.300 -0.167 0.000 1.044 110 M CB 0.506 33.001 32.600 -0.174 0.000 1.404 110 M HN 0.422 nan 8.290 nan 0.000 0.499 111 A N -0.496 122.214 122.820 -0.183 0.000 3.065 111 A HA 0.762 5.082 4.320 0.000 0.000 0.293 111 A C -1.922 175.543 177.584 -0.198 0.000 1.213 111 A CA -0.336 51.635 52.037 -0.111 0.000 0.667 111 A CB 1.182 20.146 19.000 -0.060 0.000 1.412 111 A HN 0.665 nan 8.150 nan 0.000 0.601 112 Y N -0.439 119.852 120.300 -0.016 0.000 2.583 112 Y HA 0.357 4.907 4.550 0.000 0.000 0.303 112 Y C -0.417 175.481 175.900 -0.002 0.000 1.108 112 Y CA -0.730 57.364 58.100 -0.009 0.000 1.252 112 Y CB 0.876 39.336 38.460 0.001 0.000 1.114 112 Y HN 0.579 nan 8.280 nan 0.000 0.594 113 I N 3.004 123.648 120.570 0.123 0.000 2.683 113 I HA 0.129 4.299 4.170 0.000 0.000 0.286 113 I C 0.087 176.275 176.117 0.119 0.000 1.175 113 I CA 0.839 62.192 61.300 0.089 0.000 1.429 113 I CB 0.284 38.309 38.000 0.042 0.000 1.371 113 I HN 0.584 nan 8.210 nan 0.000 0.569 114 E N 7.376 127.636 120.200 0.100 0.000 2.375 114 E HA 0.261 4.612 4.350 0.000 0.000 0.280 114 E C -1.647 175.018 176.600 0.108 0.000 0.972 114 E CA -0.799 55.664 56.400 0.105 0.000 0.782 114 E CB 1.182 30.936 29.700 0.090 0.000 1.229 114 E HN 0.540 nan 8.360 nan 0.000 0.439 115 L N 4.005 125.317 121.223 0.147 0.000 2.455 115 L HA 0.053 4.393 4.340 0.000 0.000 0.272 115 L C 1.866 178.877 176.870 0.235 0.000 1.174 115 L CA -0.113 54.869 54.840 0.236 0.000 0.869 115 L CB 0.958 43.220 42.059 0.337 0.000 1.130 115 L HN 0.587 nan 8.230 nan 0.000 0.474 116 V N 2.341 122.398 119.914 0.240 0.000 2.660 116 V HA -0.211 3.909 4.120 0.000 0.000 0.257 116 V C 0.925 177.161 176.094 0.236 0.000 1.088 116 V CA 2.223 64.646 62.300 0.205 0.000 1.106 116 V CB -0.479 31.451 31.823 0.179 0.000 0.686 116 V HN 1.017 nan 8.190 nan 0.000 0.481 117 D N -1.359 119.232 120.400 0.318 0.000 2.863 117 D HA 0.136 4.776 4.640 0.000 0.000 0.323 117 D C 1.142 177.489 176.300 0.080 0.000 1.286 117 D CA -0.432 53.656 54.000 0.147 0.000 0.921 117 D CB 0.319 41.145 40.800 0.044 0.000 1.024 117 D HN 0.189 nan 8.370 nan 0.000 0.505 118 R N 0.249 120.799 120.500 0.083 0.000 2.167 118 R HA 0.113 4.453 4.340 0.000 0.000 0.201 118 R C -0.023 176.293 176.300 0.026 0.000 1.024 118 R CA 0.054 56.187 56.100 0.055 0.000 1.053 118 R CB 0.051 30.394 30.300 0.070 0.000 0.987 118 R HN 0.087 nan 8.270 nan 0.000 0.493 119 S N 3.114 118.828 115.700 0.023 0.000 2.711 119 S HA 0.028 4.498 4.470 0.000 0.000 0.335 119 S C -0.259 174.343 174.600 0.003 0.000 1.175 119 S CA 0.515 58.720 58.200 0.009 0.000 1.372 119 S CB -0.292 62.912 63.200 0.007 0.000 1.337 119 S HN 0.329 nan 8.310 nan 0.000 0.572 120 E N 0.000 120.199 120.200 -0.001 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 120 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440