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 3cc4_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 E N 1.155 121.310 120.200 -0.075 0.000 2.354 2 E HA 0.522 4.872 4.350 0.000 0.000 0.269 2 E C -0.420 176.145 176.600 -0.059 0.000 1.036 2 E CA -0.166 56.192 56.400 -0.070 0.000 0.876 2 E CB 1.305 30.945 29.700 -0.100 0.000 1.009 2 E HN 0.595 nan 8.360 nan 0.000 0.416 3 A N 4.779 127.578 122.820 -0.035 0.000 2.540 3 A HA -0.014 4.306 4.320 0.000 0.000 0.239 3 A C 1.027 178.597 177.584 -0.024 0.000 1.061 3 A CA 0.073 52.099 52.037 -0.020 0.000 0.758 3 A CB 0.223 19.217 19.000 -0.010 0.000 0.991 3 A HN 0.888 nan 8.150 nan 0.000 0.502 4 L N 2.326 123.544 121.223 -0.009 0.000 2.072 4 L HA 0.077 4.417 4.340 0.000 0.000 0.205 4 L C 1.903 178.778 176.870 0.007 0.000 1.079 4 L CA 1.339 56.178 54.840 -0.001 0.000 0.752 4 L CB -0.361 41.711 42.059 0.021 0.000 0.906 4 L HN 1.207 nan 8.230 nan 0.000 0.436 5 G N -0.201 108.605 108.800 0.010 0.000 2.140 5 G HA2 -0.042 3.918 3.960 0.000 0.000 0.211 5 G HA3 -0.042 3.918 3.960 0.000 0.000 0.211 5 G C -0.005 174.907 174.900 0.021 0.000 1.013 5 G CA 0.020 45.127 45.100 0.012 0.000 0.705 5 G HN 0.694 nan 8.290 nan 0.000 0.508 6 A N -0.701 122.135 122.820 0.026 0.000 2.582 6 A HA 0.634 4.954 4.320 0.000 0.000 0.297 6 A C -1.179 176.427 177.584 0.036 0.000 1.059 6 A CA -0.426 51.631 52.037 0.034 0.000 0.705 6 A CB 1.018 20.046 19.000 0.047 0.000 1.279 6 A HN 0.175 nan 8.150 nan 0.000 0.404 7 D N 1.009 121.429 120.400 0.034 0.000 2.295 7 D HA 0.474 5.114 4.640 0.000 0.000 0.248 7 D C -0.296 176.029 176.300 0.042 0.000 1.154 7 D CA 0.394 54.414 54.000 0.034 0.000 0.857 7 D CB 1.476 42.292 40.800 0.028 0.000 1.117 7 D HN 0.270 nan 8.370 nan 0.000 0.468 8 V N 2.671 122.612 119.914 0.045 0.000 2.435 8 V HA 0.357 4.477 4.120 0.000 0.000 0.290 8 V C 0.373 176.493 176.094 0.043 0.000 1.030 8 V CA -0.700 61.629 62.300 0.049 0.000 0.881 8 V CB 1.885 33.739 31.823 0.052 0.000 0.983 8 V HN 0.497 nan 8.190 nan 0.000 0.445 9 T N 4.630 119.208 114.554 0.041 0.000 2.811 9 T HA 0.251 4.601 4.350 0.000 0.000 0.309 9 T C 0.031 174.748 174.700 0.029 0.000 1.005 9 T CA -0.306 61.814 62.100 0.033 0.000 0.955 9 T CB 0.340 69.226 68.868 0.030 0.000 0.970 9 T HN 0.691 nan 8.240 nan 0.000 0.496 10 Q N 1.756 121.569 119.800 0.020 0.000 2.275 10 Q HA 0.208 4.548 4.340 0.000 0.000 0.293 10 Q C 1.428 177.428 176.000 0.000 0.000 1.129 10 Q CA 0.220 56.024 55.803 0.002 0.000 0.971 10 Q CB 0.185 28.908 28.738 -0.024 0.000 1.098 10 Q HN 0.841 nan 8.270 nan 0.000 0.386 11 G N 3.138 111.940 108.800 0.004 0.000 3.042 11 G HA2 0.195 4.155 3.960 0.000 0.000 0.212 11 G HA3 0.195 4.155 3.960 0.000 0.000 0.212 11 G C 0.030 174.929 174.900 -0.002 0.000 1.166 11 G CA -0.067 45.038 45.100 0.008 0.000 0.767 11 G HN 0.405 nan 8.290 nan 0.000 0.546 12 L N -0.324 120.889 121.223 -0.018 0.000 2.319 12 L HA 0.665 5.005 4.340 0.000 0.000 0.267 12 L C -0.327 176.523 176.870 -0.034 0.000 1.011 12 L CA -0.941 53.885 54.840 -0.024 0.000 0.818 12 L CB 2.152 44.190 42.059 -0.036 0.000 1.316 12 L HN -0.010 nan 8.230 nan 0.000 0.432 13 E N 0.063 120.250 120.200 -0.021 0.000 2.423 13 E HA 0.305 4.655 4.350 0.000 0.000 0.269 13 E C -1.339 175.242 176.600 -0.033 0.000 0.948 13 E CA -1.115 55.277 56.400 -0.014 0.000 0.802 13 E CB 2.594 32.325 29.700 0.051 0.000 1.339 13 E HN 0.338 nan 8.360 nan 0.000 0.445 14 K N 0.194 120.572 120.400 -0.038 0.000 2.416 14 K HA 0.190 4.510 4.320 0.000 0.000 0.283 14 K C 0.511 177.080 176.600 -0.053 0.000 1.037 14 K CA 1.139 57.397 56.287 -0.047 0.000 0.995 14 K CB 0.007 32.480 32.500 -0.046 0.000 0.938 14 K HN 0.727 nan 8.250 nan 0.000 0.475 15 G N 2.267 111.042 108.800 -0.043 0.000 2.195 15 G HA2 -0.231 3.729 3.960 0.000 0.000 0.224 15 G HA3 -0.231 3.729 3.960 0.000 0.000 0.224 15 G C -0.160 174.723 174.900 -0.029 0.000 0.990 15 G CA 0.064 45.140 45.100 -0.040 0.000 0.639 15 G HN 0.625 nan 8.290 nan 0.000 0.514 16 S N 0.691 116.376 115.700 -0.025 0.000 2.562 16 S HA 0.514 4.984 4.470 0.000 0.000 0.281 16 S C 0.527 175.114 174.600 -0.021 0.000 1.333 16 S CA 0.004 58.193 58.200 -0.018 0.000 1.052 16 S CB 0.950 64.139 63.200 -0.018 0.000 0.884 16 S HN 0.420 nan 8.310 nan 0.000 0.506 17 L N 4.814 126.027 121.223 -0.017 0.000 2.257 17 L HA 0.561 4.901 4.340 0.000 0.000 0.290 17 L C 0.115 176.974 176.870 -0.018 0.000 1.044 17 L CA -0.365 54.464 54.840 -0.018 0.000 0.810 17 L CB 0.179 42.230 42.059 -0.013 0.000 1.193 17 L HN 0.618 nan 8.230 nan 0.000 0.425 18 I N -1.025 119.530 120.570 -0.025 0.000 3.067 18 I HA 0.618 4.788 4.170 0.000 0.000 0.312 18 I C -0.092 176.006 176.117 -0.030 0.000 1.073 18 I CA -0.696 60.587 61.300 -0.029 0.000 1.016 18 I CB 2.199 40.176 38.000 -0.039 0.000 1.227 18 I HN 0.233 nan 8.210 nan 0.000 0.456 19 T N 1.590 116.125 114.554 -0.033 0.000 2.910 19 T HA 0.164 4.514 4.350 0.000 0.000 0.293 19 T C -0.442 174.233 174.700 -0.043 0.000 1.015 19 T CA -0.225 61.855 62.100 -0.032 0.000 1.094 19 T CB 0.907 69.759 68.868 -0.027 0.000 0.968 19 T HN 0.662 nan 8.240 nan 0.000 0.521 20 C N 3.991 123.268 119.300 -0.039 0.000 2.176 20 C HA 0.619 5.079 4.460 0.000 0.000 0.329 20 C C 1.244 176.209 174.990 -0.042 0.000 1.113 20 C CA -0.954 58.038 59.018 -0.045 0.000 1.562 20 C CB -2.151 25.565 27.740 -0.039 0.000 2.040 20 C HN 0.968 nan 8.230 nan 0.000 0.460 21 A N 5.098 127.887 122.820 -0.051 0.000 3.004 21 A HA 0.415 4.735 4.320 0.000 0.000 0.252 21 A C 0.205 177.764 177.584 -0.041 0.000 1.802 21 A CA 0.299 52.309 52.037 -0.045 0.000 1.424 21 A CB -0.668 18.298 19.000 -0.057 0.000 1.005 21 A HN 0.988 nan 8.150 nan 0.000 0.631 22 D N -1.900 118.479 120.400 -0.035 0.000 2.768 22 D HA 0.171 4.811 4.640 0.000 0.000 0.327 22 D C -0.476 175.810 176.300 -0.024 0.000 1.302 22 D CA -0.486 53.495 54.000 -0.031 0.000 0.897 22 D CB -0.059 40.718 40.800 -0.038 0.000 1.420 22 D HN 0.019 nan 8.370 nan 0.000 0.494 23 N N -1.411 117.277 118.700 -0.021 0.000 2.389 23 N HA 0.088 4.828 4.740 0.000 0.000 0.260 23 N C 0.625 176.125 175.510 -0.018 0.000 1.191 23 N CA 0.051 53.091 53.050 -0.017 0.000 0.885 23 N CB -0.106 38.373 38.487 -0.013 0.000 1.162 23 N HN 0.493 nan 8.380 nan 0.000 0.512 24 T N -4.484 110.057 114.554 -0.022 0.000 2.995 24 T HA 0.216 4.566 4.350 0.000 0.000 0.269 24 T C 1.511 176.199 174.700 -0.019 0.000 1.091 24 T CA 0.989 63.076 62.100 -0.022 0.000 1.128 24 T CB -0.235 68.617 68.868 -0.028 0.000 0.891 24 T HN 0.442 nan 8.240 nan 0.000 0.492 25 G N 0.891 109.681 108.800 -0.018 0.000 2.231 25 G HA2 0.078 4.038 3.960 0.000 0.000 0.206 25 G HA3 0.078 4.038 3.960 0.000 0.000 0.206 25 G C 0.204 175.094 174.900 -0.017 0.000 0.996 25 G CA -0.224 44.866 45.100 -0.015 0.000 0.645 25 G HN 1.095 nan 8.290 nan 0.000 0.498 26 A N 0.276 123.084 122.820 -0.020 0.000 2.289 26 A HA 0.826 5.146 4.320 0.000 0.000 0.298 26 A C 1.076 178.647 177.584 -0.022 0.000 1.208 26 A CA 0.353 52.377 52.037 -0.022 0.000 0.845 26 A CB 0.556 19.540 19.000 -0.026 0.000 1.125 26 A HN 0.373 nan 8.150 nan 0.000 0.517 27 R N 1.064 121.553 120.500 -0.020 0.000 2.102 27 R HA 0.160 4.500 4.340 0.000 0.000 0.208 27 R C 0.370 176.658 176.300 -0.021 0.000 1.131 27 R CA 0.380 56.468 56.100 -0.019 0.000 1.054 27 R CB 0.227 30.518 30.300 -0.014 0.000 0.954 27 R HN 0.830 nan 8.270 nan 0.000 0.465 28 E N 1.179 121.367 120.200 -0.020 0.000 2.183 28 E HA 0.371 4.721 4.350 0.000 0.000 0.271 28 E C -1.241 175.344 176.600 -0.024 0.000 0.919 28 E CA -0.334 56.054 56.400 -0.021 0.000 0.781 28 E CB 1.240 30.930 29.700 -0.017 0.000 1.140 28 E HN 0.022 nan 8.360 nan 0.000 0.402 29 L N 3.931 125.138 121.223 -0.028 0.000 2.346 29 L HA 0.480 4.820 4.340 0.000 0.000 0.276 29 L C -0.267 176.586 176.870 -0.029 0.000 1.006 29 L CA -0.816 54.005 54.840 -0.031 0.000 0.817 29 L CB 1.853 43.888 42.059 -0.040 0.000 1.272 29 L HN 0.415 nan 8.230 nan 0.000 0.421 30 K N 2.750 123.133 120.400 -0.028 0.000 2.307 30 K HA 0.438 4.758 4.320 0.000 0.000 0.263 30 K C -1.025 175.558 176.600 -0.029 0.000 0.973 30 K CA -0.616 55.655 56.287 -0.026 0.000 0.846 30 K CB 1.703 34.189 32.500 -0.023 0.000 1.100 30 K HN 0.351 nan 8.250 nan 0.000 0.438 31 V N 6.847 126.742 119.914 -0.032 0.000 2.529 31 V HA 0.025 4.145 4.120 0.000 0.000 0.292 31 V C 1.304 177.381 176.094 -0.029 0.000 1.028 31 V CA 0.338 62.618 62.300 -0.034 0.000 1.074 31 V CB 0.641 32.440 31.823 -0.040 0.000 0.958 31 V HN 0.831 nan 8.190 nan 0.000 0.481 32 I N 2.117 122.673 120.570 -0.023 0.000 3.136 32 I HA 0.137 4.307 4.170 0.000 0.000 0.262 32 I C 0.863 176.975 176.117 -0.009 0.000 1.132 32 I CA 0.674 61.964 61.300 -0.016 0.000 1.450 32 I CB 0.541 38.535 38.000 -0.009 0.000 1.315 32 I HN 0.612 nan 8.210 nan 0.000 0.460 33 S N -0.397 115.303 115.700 0.000 0.000 2.651 33 S HA 0.589 5.059 4.470 0.000 0.000 0.279 33 S C -0.852 173.758 174.600 0.017 0.000 1.148 33 S CA -0.526 57.683 58.200 0.016 0.000 0.837 33 S CB 3.048 66.271 63.200 0.038 0.000 1.138 33 S HN -0.142 nan 8.310 nan 0.000 0.478 34 V N 1.920 121.851 119.914 0.030 0.000 2.487 34 V HA 0.357 4.477 4.120 0.000 0.000 0.298 34 V C -0.386 175.788 176.094 0.133 0.000 1.028 34 V CA -0.709 61.616 62.300 0.042 0.000 0.860 34 V CB 1.182 32.955 31.823 -0.084 0.000 0.991 34 V HN 0.949 nan 8.190 nan 0.000 0.427 35 H N 3.446 122.555 119.070 0.065 0.000 2.964 35 H HA 0.398 4.954 4.556 0.000 0.000 0.328 35 H C 1.281 176.678 175.328 0.116 0.000 1.030 35 H CA 1.821 57.919 56.048 0.083 0.000 1.445 35 H CB 0.717 30.524 29.762 0.075 0.000 1.449 35 H HN 1.072 nan 8.280 nan 0.000 0.581 36 G N 3.308 111.937 108.800 -0.285 0.000 2.153 36 G HA2 -0.323 3.637 3.960 0.000 0.000 0.252 36 G HA3 -0.323 3.637 3.960 0.000 0.000 0.252 36 G C -0.267 174.656 174.900 0.039 0.000 0.994 36 G CA 0.538 45.561 45.100 -0.129 0.000 0.698 36 G HN 0.713 nan 8.290 nan 0.000 0.521 37 Y N 0.764 121.032 120.300 -0.053 0.000 2.361 37 Y HA 0.649 5.199 4.550 0.000 0.000 0.332 37 Y C 0.130 176.017 175.900 -0.022 0.000 1.101 37 Y CA -0.497 57.592 58.100 -0.018 0.000 1.137 37 Y CB 2.142 40.606 38.460 0.007 0.000 1.207 37 Y HN 0.328 nan 8.280 nan 0.000 0.463 38 S N 4.019 119.335 115.700 -0.640 0.000 2.720 38 S HA 0.604 5.074 4.470 0.000 0.000 0.278 38 S C -0.147 173.997 174.600 -0.760 0.000 1.172 38 S CA -0.113 57.820 58.200 -0.446 0.000 1.019 38 S CB 0.241 63.291 63.200 -0.249 0.000 1.049 38 S HN 1.134 nan 8.310 nan 0.000 0.483 39 G N 1.930 110.449 108.800 -0.468 0.000 2.928 39 G HA2 0.606 4.566 3.960 0.000 0.000 0.163 39 G HA3 0.606 4.566 3.960 0.000 0.000 0.163 39 G C -0.078 174.753 174.900 -0.115 0.000 1.573 39 G CA -0.030 44.916 45.100 -0.255 0.000 1.084 39 G HN 0.807 nan 8.290 nan 0.000 0.569 40 T N -1.470 113.078 114.554 -0.010 0.000 2.843 40 T HA 0.408 4.758 4.350 0.000 0.000 0.302 40 T C -0.849 173.867 174.700 0.026 0.000 1.232 40 T CA -0.679 61.418 62.100 -0.005 0.000 1.009 40 T CB 1.485 70.349 68.868 -0.006 0.000 1.254 40 T HN 0.466 nan 8.240 nan 0.000 0.504 41 K N 2.157 122.567 120.400 0.018 0.000 2.511 41 K HA -0.024 4.296 4.320 0.000 0.000 0.280 41 K C 0.378 177.001 176.600 0.039 0.000 1.008 41 K CA 0.670 56.973 56.287 0.027 0.000 1.050 41 K CB 0.024 32.533 32.500 0.016 0.000 0.889 41 K HN 0.679 nan 8.250 nan 0.000 0.484 42 N N 0.812 119.547 118.700 0.058 0.000 2.951 42 N HA -0.238 4.502 4.740 0.000 0.000 0.218 42 N C -0.181 175.394 175.510 0.109 0.000 0.858 42 N CA 1.192 54.289 53.050 0.078 0.000 1.050 42 N CB -0.931 37.582 38.487 0.043 0.000 1.012 42 N HN 0.714 nan 8.380 nan 0.000 0.611 43 R N 1.762 122.319 120.500 0.095 0.000 2.442 43 R HA 0.077 4.417 4.340 0.000 0.000 0.291 43 R C -0.579 175.868 176.300 0.244 0.000 1.069 43 R CA -0.123 56.038 56.100 0.102 0.000 1.022 43 R CB 0.315 30.674 30.300 0.099 0.000 0.976 43 R HN 0.068 nan 8.270 nan 0.000 0.443 44 H N 5.336 124.439 119.070 0.055 0.000 2.819 44 H HA 0.157 4.713 4.556 0.000 0.000 0.303 44 H C -1.902 173.449 175.328 0.039 0.000 1.058 44 H CA -2.468 53.603 56.048 0.039 0.000 1.471 44 H CB 0.503 30.272 29.762 0.012 0.000 1.480 44 H HN 0.459 nan 8.280 nan 0.000 0.517 45 P HA -0.011 nan 4.420 nan 0.000 0.261 45 P C -0.171 176.994 177.300 -0.225 0.000 1.203 45 P CA -0.013 63.087 63.100 -0.001 0.000 0.767 45 P CB 0.357 32.095 31.700 0.063 0.000 0.785 46 K N 2.247 122.375 120.400 -0.453 0.000 2.172 46 K HA 0.759 5.079 4.320 0.000 0.000 0.276 46 K C -0.604 175.769 176.600 -0.378 0.000 1.013 46 K CA -0.995 55.100 56.287 -0.320 0.000 0.913 46 K CB 1.501 33.903 32.500 -0.164 0.000 1.055 46 K HN 0.325 nan 8.250 nan 0.000 0.461 47 A N 2.075 124.780 122.820 -0.191 0.000 2.374 47 A HA 0.825 5.145 4.320 0.000 0.000 0.317 47 A C -0.487 177.056 177.584 -0.068 0.000 1.094 47 A CA -0.417 51.541 52.037 -0.131 0.000 0.765 47 A CB 1.863 20.803 19.000 -0.100 0.000 1.268 47 A HN 0.909 nan 8.150 nan 0.000 0.438 48 G N -0.450 108.327 108.800 -0.038 0.000 2.788 48 G HA2 0.546 4.506 3.960 0.000 0.000 0.293 48 G HA3 0.546 4.506 3.960 0.000 0.000 0.293 48 G C -1.070 173.829 174.900 -0.002 0.000 1.392 48 G CA -0.855 44.237 45.100 -0.012 0.000 0.810 48 G HN 1.081 nan 8.290 nan 0.000 0.508 49 L N 0.813 122.040 121.223 0.007 0.000 2.559 49 L HA 0.379 4.719 4.340 0.000 0.000 0.274 49 L C 1.485 178.383 176.870 0.047 0.000 1.205 49 L CA 2.203 57.045 54.840 0.004 0.000 0.907 49 L CB 0.409 42.479 42.059 0.020 0.000 1.153 49 L HN 1.655 nan 8.230 nan 0.000 0.490 50 G N 2.232 111.076 108.800 0.072 0.000 2.195 50 G HA2 -0.232 3.728 3.960 0.000 0.000 0.246 50 G HA3 -0.232 3.728 3.960 0.000 0.000 0.246 50 G C 0.063 175.108 174.900 0.242 0.000 0.984 50 G CA 0.058 45.264 45.100 0.176 0.000 0.633 50 G HN 0.629 nan 8.290 nan 0.000 0.525 51 D N 0.553 121.032 120.400 0.133 0.000 2.264 51 D HA 0.416 5.056 4.640 0.000 0.000 0.249 51 D C 0.324 176.676 176.300 0.087 0.000 1.070 51 D CA -0.007 54.071 54.000 0.130 0.000 0.912 51 D CB 1.352 42.189 40.800 0.061 0.000 1.193 51 D HN 0.303 nan 8.370 nan 0.000 0.427 52 K N 2.588 123.064 120.400 0.127 0.000 2.253 52 K HA 0.384 4.704 4.320 0.000 0.000 0.277 52 K C -0.379 176.243 176.600 0.035 0.000 1.053 52 K CA -0.474 55.816 56.287 0.005 0.000 0.892 52 K CB 0.302 32.813 32.500 0.018 0.000 1.102 52 K HN 0.440 nan 8.250 nan 0.000 0.469 53 I N 0.304 120.859 120.570 -0.026 0.000 2.603 53 I HA 0.423 4.593 4.170 0.000 0.000 0.300 53 I C -0.454 175.655 176.117 -0.013 0.000 1.017 53 I CA -0.839 60.459 61.300 -0.004 0.000 1.098 53 I CB 2.204 40.186 38.000 -0.030 0.000 1.279 53 I HN 0.279 nan 8.210 nan 0.000 0.437 54 T N 4.597 119.158 114.554 0.011 0.000 2.817 54 T HA 0.581 4.931 4.350 0.000 0.000 0.293 54 T C -0.054 174.638 174.700 -0.013 0.000 0.964 54 T CA -0.314 61.789 62.100 0.005 0.000 1.085 54 T CB 1.346 70.229 68.868 0.026 0.000 0.921 54 T HN 0.446 nan 8.240 nan 0.000 0.502 55 V N 2.240 122.141 119.914 -0.022 0.000 3.078 55 V HA 0.762 4.882 4.120 0.000 0.000 0.311 55 V C -0.207 175.873 176.094 -0.023 0.000 1.138 55 V CA -1.127 61.157 62.300 -0.027 0.000 1.007 55 V CB 2.430 34.230 31.823 -0.039 0.000 1.045 55 V HN 0.992 nan 8.190 nan 0.000 0.432 56 S N 0.957 116.644 115.700 -0.023 0.000 2.532 56 S HA 0.779 5.249 4.470 0.000 0.000 0.301 56 S C -0.892 173.695 174.600 -0.022 0.000 1.083 56 S CA -0.714 57.474 58.200 -0.020 0.000 1.025 56 S CB 1.826 65.016 63.200 -0.017 0.000 1.056 56 S HN 0.551 nan 8.310 nan 0.000 0.494 57 V N 3.685 123.587 119.914 -0.020 0.000 2.385 57 V HA 0.254 4.374 4.120 0.000 0.000 0.269 57 V C 1.029 177.112 176.094 -0.017 0.000 1.043 57 V CA -0.252 62.036 62.300 -0.020 0.000 0.906 57 V CB 0.301 32.112 31.823 -0.020 0.000 0.995 57 V HN 1.136 nan 8.190 nan 0.000 0.467 58 T N 3.638 118.181 114.554 -0.018 0.000 2.901 58 T HA 0.096 4.446 4.350 0.000 0.000 0.252 58 T C 0.652 175.344 174.700 -0.013 0.000 1.035 58 T CA 0.867 62.958 62.100 -0.015 0.000 1.142 58 T CB 0.114 68.973 68.868 -0.015 0.000 0.869 58 T HN 0.502 nan 8.240 nan 0.000 0.442 59 K N 0.297 120.688 120.400 -0.014 0.000 2.316 59 K HA 0.622 4.942 4.320 0.000 0.000 0.251 59 K C -0.159 176.433 176.600 -0.013 0.000 0.934 59 K CA -0.612 55.667 56.287 -0.013 0.000 0.802 59 K CB 2.436 34.929 32.500 -0.012 0.000 1.171 59 K HN 0.340 nan 8.250 nan 0.000 0.426 60 G N 0.193 108.986 108.800 -0.012 0.000 2.368 60 G HA2 0.009 3.969 3.960 0.000 0.000 0.269 60 G HA3 0.009 3.969 3.960 0.000 0.000 0.269 60 G C -1.017 173.877 174.900 -0.011 0.000 1.291 60 G CA -0.757 44.336 45.100 -0.012 0.000 0.903 60 G HN 0.553 nan 8.290 nan 0.000 0.483 61 T N -0.143 114.405 114.554 -0.011 0.000 2.918 61 T HA 0.500 4.850 4.350 0.000 0.000 0.302 61 T C -1.330 173.364 174.700 -0.009 0.000 1.045 61 T CA -0.507 61.587 62.100 -0.010 0.000 1.114 61 T CB 1.680 70.542 68.868 -0.010 0.000 0.965 61 T HN 0.192 nan 8.240 nan 0.000 0.540 62 P HA -0.169 nan 4.420 nan 0.000 0.218 62 P C 1.575 178.871 177.300 -0.008 0.000 1.154 62 P CA 1.145 64.241 63.100 -0.008 0.000 0.872 62 P CB 0.119 31.815 31.700 -0.006 0.000 0.790 63 E N -1.762 118.433 120.200 -0.008 0.000 2.158 63 E HA -0.046 4.304 4.350 0.000 0.000 0.191 63 E C 1.850 178.444 176.600 -0.010 0.000 0.982 63 E CA 0.984 57.379 56.400 -0.009 0.000 0.823 63 E CB -0.436 29.259 29.700 -0.008 0.000 0.766 63 E HN 0.277 nan 8.360 nan 0.000 0.468 64 M N 0.183 119.776 119.600 -0.011 0.000 2.334 64 M HA 0.030 4.510 4.480 0.000 0.000 0.266 64 M C 1.075 177.366 176.300 -0.014 0.000 1.082 64 M CA 0.467 55.759 55.300 -0.014 0.000 1.141 64 M CB -0.407 32.183 32.600 -0.015 0.000 1.380 64 M HN -0.123 nan 8.290 nan 0.000 0.440 65 R N 0.668 121.161 120.500 -0.012 0.000 2.679 65 R HA 0.024 4.364 4.340 0.000 0.000 0.268 65 R C 0.613 176.906 176.300 -0.011 0.000 1.044 65 R CA 0.304 56.396 56.100 -0.012 0.000 1.105 65 R CB 0.423 30.717 30.300 -0.011 0.000 0.989 65 R HN 0.276 nan 8.270 nan 0.000 0.447 66 R N -0.128 120.365 120.500 -0.012 0.000 3.922 66 R HA -0.237 4.103 4.340 0.000 0.000 0.447 66 R C -0.408 175.885 176.300 -0.011 0.000 1.035 66 R CA 1.240 57.334 56.100 -0.011 0.000 1.289 66 R CB -0.966 29.329 30.300 -0.009 0.000 1.906 66 R HN 0.702 nan 8.270 nan 0.000 0.540 67 Q N 0.919 120.712 119.800 -0.012 0.000 2.327 67 Q HA 0.307 4.647 4.340 0.000 0.000 0.254 67 Q C -0.261 175.731 176.000 -0.014 0.000 0.952 67 Q CA -0.006 55.790 55.803 -0.013 0.000 0.884 67 Q CB 1.571 30.300 28.738 -0.014 0.000 1.224 67 Q HN -0.064 nan 8.270 nan 0.000 0.422 68 V N 5.484 125.391 119.914 -0.012 0.000 2.304 68 V HA 0.328 4.448 4.120 0.000 0.000 0.269 68 V C -0.147 175.940 176.094 -0.013 0.000 1.036 68 V CA -0.146 62.147 62.300 -0.011 0.000 0.840 68 V CB 0.092 31.911 31.823 -0.006 0.000 1.036 68 V HN 0.552 nan 8.190 nan 0.000 0.466 69 L N 3.428 124.640 121.223 -0.019 0.000 2.309 69 L HA 0.662 5.002 4.340 0.000 0.000 0.261 69 L C 0.035 176.885 176.870 -0.032 0.000 1.021 69 L CA -0.861 53.964 54.840 -0.026 0.000 0.823 69 L CB 2.376 44.416 42.059 -0.032 0.000 1.366 69 L HN 0.423 nan 8.230 nan 0.000 0.423 70 E N 0.370 120.544 120.200 -0.042 0.000 2.283 70 E HA 0.713 5.063 4.350 0.000 0.000 0.271 70 E C -0.818 175.728 176.600 -0.091 0.000 1.031 70 E CA -0.498 55.867 56.400 -0.059 0.000 0.868 70 E CB 2.072 31.733 29.700 -0.065 0.000 1.094 70 E HN 0.628 nan 8.360 nan 0.000 0.401 71 A N 1.618 124.370 122.820 -0.114 0.000 2.583 71 A HA 0.656 4.976 4.320 0.000 0.000 0.289 71 A C -1.442 176.010 177.584 -0.221 0.000 1.151 71 A CA -0.594 51.350 52.037 -0.154 0.000 0.695 71 A CB 1.615 20.546 19.000 -0.115 0.000 1.290 71 A HN 0.327 nan 8.150 nan 0.000 0.419 72 V N 0.685 120.432 119.914 -0.279 0.000 2.588 72 V HA 0.416 4.536 4.120 0.000 0.000 0.304 72 V C -0.444 175.516 176.094 -0.223 0.000 1.042 72 V CA -0.597 61.480 62.300 -0.371 0.000 0.877 72 V CB 1.803 33.191 31.823 -0.725 0.000 0.996 72 V HN 0.719 nan 8.190 nan 0.000 0.425 73 V N 5.900 125.726 119.914 -0.147 0.000 2.439 73 V HA 0.137 4.257 4.120 0.000 0.000 0.271 73 V C 0.883 176.905 176.094 -0.119 0.000 1.040 73 V CA 0.254 62.486 62.300 -0.113 0.000 1.002 73 V CB 1.015 32.793 31.823 -0.075 0.000 1.000 73 V HN 0.716 nan 8.190 nan 0.000 0.477 74 V N 5.111 124.927 119.914 -0.163 0.000 2.672 74 V HA 0.215 4.335 4.120 0.000 0.000 0.242 74 V C 0.997 176.854 176.094 -0.395 0.000 1.059 74 V CA 1.074 63.252 62.300 -0.203 0.000 1.081 74 V CB 0.142 31.864 31.823 -0.168 0.000 0.752 74 V HN 0.814 nan 8.190 nan 0.000 0.472 75 R N 0.270 120.502 120.500 -0.447 0.000 2.795 75 R HA 0.671 5.011 4.340 0.000 0.000 0.275 75 R C -1.249 174.827 176.300 -0.374 0.000 0.981 75 R CA -0.551 55.073 56.100 -0.793 0.000 0.917 75 R CB 2.183 32.088 30.300 -0.659 0.000 1.202 75 R HN 0.438 nan 8.270 nan 0.000 0.469 76 Q N 0.606 120.273 119.800 -0.221 0.000 2.391 76 Q HA 0.394 4.734 4.340 0.000 0.000 0.279 76 Q C -0.380 175.737 176.000 0.195 0.000 1.028 76 Q CA -0.995 54.824 55.803 0.028 0.000 0.836 76 Q CB 2.104 30.854 28.738 0.020 0.000 1.414 76 Q HN 0.442 nan 8.270 nan 0.000 0.397 77 R N 0.466 121.038 120.500 0.121 0.000 2.090 77 R HA 0.006 4.346 4.340 0.000 0.000 0.228 77 R C 0.214 176.571 176.300 0.096 0.000 1.110 77 R CA 0.936 57.105 56.100 0.115 0.000 0.973 77 R CB 0.008 30.349 30.300 0.068 0.000 0.869 77 R HN 0.453 nan 8.270 nan 0.000 0.440 78 K N 1.922 122.369 120.400 0.078 0.000 2.350 78 K HA 0.092 4.412 4.320 0.000 0.000 0.279 78 K C -2.463 174.183 176.600 0.078 0.000 1.027 78 K CA -1.897 54.426 56.287 0.060 0.000 0.969 78 K CB 0.718 33.244 32.500 0.044 0.000 0.954 78 K HN -0.220 nan 8.250 nan 0.000 0.474 79 P HA 0.071 nan 4.420 nan 0.000 0.269 79 P C -0.747 176.589 177.300 0.059 0.000 1.215 79 P CA -0.037 63.092 63.100 0.049 0.000 0.780 79 P CB 0.358 32.070 31.700 0.020 0.000 0.898 80 I N -1.589 119.020 120.570 0.065 0.000 2.740 80 I HA 0.655 4.825 4.170 0.000 0.000 0.303 80 I C -0.383 175.759 176.117 0.042 0.000 1.044 80 I CA -1.400 59.940 61.300 0.066 0.000 1.064 80 I CB 2.676 40.737 38.000 0.101 0.000 1.249 80 I HN 0.097 nan 8.210 nan 0.000 0.433 81 R N 4.376 124.897 120.500 0.036 0.000 2.255 81 R HA 0.505 4.845 4.340 0.000 0.000 0.326 81 R C -0.690 175.625 176.300 0.025 0.000 0.986 81 R CA -0.644 55.470 56.100 0.024 0.000 0.847 81 R CB 1.108 31.420 30.300 0.019 0.000 1.111 81 R HN 0.762 nan 8.270 nan 0.000 0.452 82 R N 4.132 124.643 120.500 0.018 0.000 2.528 82 R HA 0.189 4.529 4.340 0.000 0.000 0.271 82 R C -1.734 174.574 176.300 0.013 0.000 1.056 82 R CA -1.887 54.224 56.100 0.018 0.000 1.117 82 R CB 0.955 31.264 30.300 0.014 0.000 1.085 82 R HN 0.489 nan 8.270 nan 0.000 0.530 83 P HA -0.196 nan 4.420 nan 0.000 0.220 83 P C 0.321 177.625 177.300 0.006 0.000 1.144 83 P CA 1.329 64.435 63.100 0.009 0.000 0.800 83 P CB 0.098 31.803 31.700 0.009 0.000 0.772 84 D N -1.926 118.477 120.400 0.005 0.000 2.319 84 D HA 0.052 4.692 4.640 0.000 0.000 0.230 84 D C 1.432 177.733 176.300 0.001 0.000 1.094 84 D CA 0.539 54.540 54.000 0.002 0.000 0.856 84 D CB -0.766 40.034 40.800 0.001 0.000 0.915 84 D HN 0.225 nan 8.370 nan 0.000 0.517 85 G N 0.166 108.968 108.800 0.003 0.000 2.304 85 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 85 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 85 G C 0.580 175.480 174.900 -0.001 0.000 1.014 85 G CA 0.504 45.605 45.100 0.002 0.000 0.619 85 G HN 0.486 nan 8.290 nan 0.000 0.525 86 T N 3.418 117.970 114.554 -0.004 0.000 2.930 86 T HA 0.491 4.841 4.350 0.000 0.000 0.306 86 T C 0.642 175.336 174.700 -0.010 0.000 1.045 86 T CA -0.012 62.082 62.100 -0.010 0.000 1.134 86 T CB 0.946 69.806 68.868 -0.014 0.000 0.961 86 T HN 0.352 nan 8.240 nan 0.000 0.545 87 R N 1.715 122.206 120.500 -0.016 0.000 2.486 87 R HA 0.627 4.967 4.340 0.000 0.000 0.286 87 R C -0.906 175.368 176.300 -0.042 0.000 0.999 87 R CA -0.696 55.394 56.100 -0.017 0.000 0.993 87 R CB 1.221 31.514 30.300 -0.012 0.000 1.084 87 R HN 0.386 nan 8.270 nan 0.000 0.487 88 V N 3.127 123.013 119.914 -0.048 0.000 2.525 88 V HA 0.397 4.517 4.120 0.000 0.000 0.299 88 V C -0.242 175.762 176.094 -0.150 0.000 1.034 88 V CA -0.866 61.356 62.300 -0.130 0.000 0.863 88 V CB 1.819 33.566 31.823 -0.125 0.000 0.999 88 V HN 0.733 nan 8.190 nan 0.000 0.423 89 K N 3.433 123.682 120.400 -0.251 0.000 2.385 89 K HA 0.821 5.141 4.320 0.000 0.000 0.248 89 K C -1.553 174.824 176.600 -0.372 0.000 0.955 89 K CA -0.716 55.474 56.287 -0.162 0.000 0.816 89 K CB 2.378 34.854 32.500 -0.039 0.000 1.250 89 K HN 0.274 nan 8.250 nan 0.000 0.434 90 F N 0.466 120.418 119.950 0.004 0.000 2.518 90 F HA 0.269 4.796 4.527 0.000 0.000 0.338 90 F C 1.814 177.615 175.800 0.001 0.000 1.065 90 F CA -0.855 57.146 58.000 0.003 0.000 1.012 90 F CB 1.224 40.226 39.000 0.003 0.000 1.297 90 F HN 0.757 nan 8.300 nan 0.000 0.489 91 E N 0.353 120.675 120.200 0.203 0.000 2.112 91 E HA -0.109 4.241 4.350 0.000 0.000 0.190 91 E C -0.270 176.388 176.600 0.096 0.000 0.979 91 E CA 1.122 57.587 56.400 0.108 0.000 0.814 91 E CB -0.028 29.722 29.700 0.083 0.000 0.762 91 E HN 0.765 nan 8.360 nan 0.000 0.460 92 D N -0.982 119.485 120.400 0.112 0.000 2.714 92 D HA 0.175 4.815 4.640 0.000 0.000 0.278 92 D C -0.608 175.715 176.300 0.038 0.000 1.102 92 D CA -0.749 53.286 54.000 0.058 0.000 1.108 92 D CB 0.180 40.999 40.800 0.031 0.000 1.444 92 D HN -0.198 nan 8.370 nan 0.000 0.568 93 N N -0.642 118.059 118.700 0.000 0.000 2.417 93 N HA 0.625 5.365 4.740 0.000 0.000 0.274 93 N C -1.050 174.425 175.510 -0.057 0.000 0.987 93 N CA -0.426 52.604 53.050 -0.032 0.000 0.912 93 N CB 1.764 40.240 38.487 -0.019 0.000 1.177 93 N HN 0.619 nan 8.380 nan 0.000 0.490 94 A N 0.975 123.734 122.820 -0.101 0.000 2.539 94 A HA 0.915 5.235 4.320 0.000 0.000 0.296 94 A C -1.290 176.223 177.584 -0.119 0.000 1.073 94 A CA -0.665 51.312 52.037 -0.100 0.000 0.700 94 A CB 1.730 20.671 19.000 -0.098 0.000 1.296 94 A HN 0.636 nan 8.150 nan 0.000 0.405 95 A N 0.400 123.160 122.820 -0.100 0.000 2.498 95 A HA 0.758 5.078 4.320 0.000 0.000 0.298 95 A C -1.302 176.219 177.584 -0.104 0.000 1.075 95 A CA -0.497 51.473 52.037 -0.112 0.000 0.714 95 A CB 1.530 20.468 19.000 -0.103 0.000 1.299 95 A HN 1.384 nan 8.150 nan 0.000 0.407 96 V N 2.642 122.481 119.914 -0.125 0.000 2.459 96 V HA 0.330 4.450 4.120 0.000 0.000 0.295 96 V C -0.004 176.014 176.094 -0.127 0.000 1.029 96 V CA -0.345 61.887 62.300 -0.113 0.000 0.874 96 V CB 1.465 33.219 31.823 -0.116 0.000 0.985 96 V HN 0.746 nan 8.190 nan 0.000 0.438 97 I N 4.836 125.348 120.570 -0.097 0.000 2.618 97 I HA 0.205 4.375 4.170 0.000 0.000 0.284 97 I C -0.020 176.035 176.117 -0.103 0.000 1.146 97 I CA 0.456 61.700 61.300 -0.093 0.000 1.425 97 I CB 0.929 38.890 38.000 -0.066 0.000 1.383 97 I HN 0.280 nan 8.210 nan 0.000 0.562 98 V N 5.498 125.342 119.914 -0.117 0.000 3.001 98 V HA 0.316 4.436 4.120 0.000 0.000 0.314 98 V C -0.441 175.604 176.094 -0.083 0.000 1.099 98 V CA -0.557 61.671 62.300 -0.119 0.000 0.989 98 V CB 2.399 34.101 31.823 -0.202 0.000 1.040 98 V HN 0.918 nan 8.190 nan 0.000 0.434 99 D N 1.033 121.396 120.400 -0.061 0.000 2.530 99 D HA 0.169 4.809 4.640 0.000 0.000 0.282 99 D C 0.932 177.211 176.300 -0.036 0.000 1.204 99 D CA -0.219 53.757 54.000 -0.041 0.000 1.093 99 D CB 0.476 41.260 40.800 -0.027 0.000 1.154 99 D HN 0.550 nan 8.370 nan 0.000 0.593 100 E N -1.136 119.051 120.200 -0.021 0.000 2.153 100 E HA -0.146 4.204 4.350 0.000 0.000 0.194 100 E C 0.693 177.289 176.600 -0.007 0.000 0.988 100 E CA 0.772 57.163 56.400 -0.014 0.000 0.811 100 E CB 0.020 29.717 29.700 -0.005 0.000 0.746 100 E HN 0.299 nan 8.360 nan 0.000 0.466 101 N N 0.741 119.440 118.700 -0.002 0.000 2.270 101 N HA -0.006 4.734 4.740 0.000 0.000 0.198 101 N C -0.616 174.909 175.510 0.025 0.000 1.117 101 N CA 0.376 53.433 53.050 0.011 0.000 0.845 101 N CB 0.622 39.114 38.487 0.010 0.000 0.980 101 N HN 0.209 nan 8.380 nan 0.000 0.486 102 E N 0.008 120.216 120.200 0.015 0.000 3.070 102 E HA -0.143 4.207 4.350 0.000 0.000 0.285 102 E C -1.132 175.479 176.600 0.019 0.000 0.972 102 E CA 0.564 56.981 56.400 0.029 0.000 0.915 102 E CB -0.911 28.886 29.700 0.161 0.000 1.466 102 E HN 0.362 nan 8.360 nan 0.000 0.432 103 D N 1.228 121.628 120.400 -0.001 0.000 2.177 103 D HA 0.201 4.841 4.640 0.000 0.000 0.247 103 D C -2.104 174.177 176.300 -0.031 0.000 1.063 103 D CA -1.622 52.375 54.000 -0.004 0.000 0.867 103 D CB 0.924 41.724 40.800 0.000 0.000 1.168 103 D HN -0.079 nan 8.370 nan 0.000 0.445 104 P HA 0.019 nan 4.420 nan 0.000 0.265 104 P C 0.639 177.917 177.300 -0.037 0.000 1.193 104 P CA -0.127 62.944 63.100 -0.048 0.000 0.765 104 P CB 1.381 33.057 31.700 -0.041 0.000 0.823 105 R N 2.444 122.918 120.500 -0.043 0.000 2.092 105 R HA -0.020 4.320 4.340 0.000 0.000 0.231 105 R C 1.363 177.647 176.300 -0.027 0.000 1.119 105 R CA 1.419 57.499 56.100 -0.033 0.000 0.970 105 R CB -0.434 29.844 30.300 -0.037 0.000 0.864 105 R HN 0.657 nan 8.270 nan 0.000 0.440 106 G N -1.630 107.153 108.800 -0.029 0.000 2.510 106 G HA2 0.170 4.130 3.960 0.000 0.000 0.280 106 G HA3 0.170 4.130 3.960 0.000 0.000 0.280 106 G C 0.266 175.155 174.900 -0.018 0.000 1.386 106 G CA 0.066 45.152 45.100 -0.023 0.000 1.047 106 G HN 0.216 nan 8.290 nan 0.000 0.527 107 T N -0.715 113.830 114.554 -0.015 0.000 3.056 107 T HA 0.238 4.588 4.350 0.000 0.000 0.243 107 T C 0.507 175.201 174.700 -0.010 0.000 0.995 107 T CA 0.316 62.409 62.100 -0.011 0.000 1.091 107 T CB 0.233 69.096 68.868 -0.008 0.000 0.990 107 T HN 0.468 nan 8.240 nan 0.000 0.464 108 E N 1.004 121.197 120.200 -0.011 0.000 2.195 108 E HA 0.603 4.953 4.350 0.000 0.000 0.271 108 E C -1.253 175.338 176.600 -0.014 0.000 0.923 108 E CA -0.533 55.861 56.400 -0.010 0.000 0.790 108 E CB 2.021 31.717 29.700 -0.007 0.000 1.155 108 E HN 0.190 nan 8.360 nan 0.000 0.402 109 L N 2.663 123.878 121.223 -0.012 0.000 2.296 109 L HA 0.441 4.781 4.340 0.000 0.000 0.286 109 L C -0.201 176.663 176.870 -0.011 0.000 1.023 109 L CA -0.858 53.971 54.840 -0.017 0.000 0.812 109 L CB 1.148 43.196 42.059 -0.019 0.000 1.223 109 L HN 0.323 nan 8.230 nan 0.000 0.421 110 K N 2.235 122.626 120.400 -0.015 0.000 2.205 110 K HA 0.625 4.945 4.320 0.000 0.000 0.279 110 K C 0.442 177.039 176.600 -0.005 0.000 1.027 110 K CA -0.150 56.132 56.287 -0.008 0.000 0.932 110 K CB 1.515 34.010 32.500 -0.010 0.000 1.032 110 K HN 0.817 nan 8.250 nan 0.000 0.466 111 G N 3.308 112.113 108.800 0.008 0.000 2.855 111 G HA2 -0.190 3.770 3.960 0.000 0.000 0.352 111 G HA3 -0.190 3.770 3.960 0.000 0.000 0.352 111 G C -2.568 172.350 174.900 0.030 0.000 1.415 111 G CA -1.088 44.025 45.100 0.022 0.000 0.871 111 G HN 0.474 nan 8.290 nan 0.000 0.543 112 P HA 0.603 nan 4.420 nan 0.000 0.274 112 P C 0.026 177.364 177.300 0.063 0.000 1.256 112 P CA -0.169 62.991 63.100 0.099 0.000 0.795 112 P CB 0.878 32.689 31.700 0.184 0.000 1.038 113 I N -0.807 119.815 120.570 0.086 0.000 2.969 113 I HA 0.465 4.635 4.170 0.000 0.000 0.307 113 I C -0.103 176.094 176.117 0.133 0.000 1.149 113 I CA -1.410 59.902 61.300 0.020 0.000 1.008 113 I CB 2.289 40.296 38.000 0.011 0.000 1.232 113 I HN 0.333 nan 8.210 nan 0.000 0.435 114 A N 2.892 125.769 122.820 0.095 0.000 2.310 114 A HA 0.404 4.724 4.320 0.000 0.000 0.299 114 A C 1.085 178.744 177.584 0.125 0.000 1.147 114 A CA -0.555 51.616 52.037 0.223 0.000 0.818 114 A CB 0.521 19.662 19.000 0.235 0.000 1.096 114 A HN 0.925 nan 8.150 nan 0.000 0.495 115 R N 0.990 121.560 120.500 0.116 0.000 2.200 115 R HA -0.163 4.177 4.340 0.000 0.000 0.234 115 R C 0.552 176.889 176.300 0.062 0.000 1.127 115 R CA 2.066 58.211 56.100 0.075 0.000 0.989 115 R CB -0.241 30.095 30.300 0.060 0.000 0.869 115 R HN 0.705 nan 8.270 nan 0.000 0.459 116 E N 0.828 121.071 120.200 0.071 0.000 2.152 116 E HA -0.049 4.301 4.350 0.000 0.000 0.192 116 E C 1.938 178.573 176.600 0.057 0.000 0.983 116 E CA 1.138 57.571 56.400 0.055 0.000 0.818 116 E CB 0.140 29.877 29.700 0.062 0.000 0.758 116 E HN 0.153 nan 8.360 nan 0.000 0.467 117 V N 0.799 120.765 119.914 0.087 0.000 2.453 117 V HA -0.158 3.962 4.120 0.000 0.000 0.247 117 V C 2.215 178.404 176.094 0.159 0.000 1.048 117 V CA 1.573 63.963 62.300 0.150 0.000 1.049 117 V CB -0.734 31.157 31.823 0.114 0.000 0.672 117 V HN 0.319 nan 8.190 nan 0.000 0.457 118 A N -0.623 122.255 122.820 0.097 0.000 1.933 118 A HA -0.285 4.035 4.320 0.000 0.000 0.218 118 A C 2.276 179.889 177.584 0.049 0.000 1.175 118 A CA 2.040 54.123 52.037 0.078 0.000 0.628 118 A CB -0.493 18.541 19.000 0.057 0.000 0.814 118 A HN 0.555 nan 8.150 nan 0.000 0.444 119 Q N -0.637 119.176 119.800 0.023 0.000 2.083 119 Q HA -0.155 4.185 4.340 0.000 0.000 0.198 119 Q C 2.362 178.322 176.000 -0.066 0.000 0.969 119 Q CA 1.452 57.248 55.803 -0.012 0.000 0.838 119 Q CB -0.120 28.611 28.738 -0.012 0.000 0.900 119 Q HN 0.710 nan 8.270 nan 0.000 0.436 120 R N -0.923 119.506 120.500 -0.119 0.000 2.062 120 R HA -0.026 4.314 4.340 0.000 0.000 0.229 120 R C -0.069 175.928 176.300 -0.505 0.000 1.128 120 R CA 0.762 56.651 56.100 -0.353 0.000 0.960 120 R CB 0.144 30.157 30.300 -0.479 0.000 0.855 120 R HN 0.052 nan 8.270 nan 0.000 0.432 121 F N -0.059 119.884 119.950 -0.011 0.000 2.311 121 F HA 0.334 4.861 4.527 -0.000 0.000 0.371 121 F C 1.219 177.011 175.800 -0.013 0.000 1.083 121 F CA -0.653 57.337 58.000 -0.016 0.000 1.113 121 F CB 1.665 40.651 39.000 -0.024 0.000 1.349 121 F HN 0.111 nan 8.300 nan 0.000 0.470 122 G N 1.059 109.921 108.800 0.103 0.000 2.446 122 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 122 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 122 G C 1.692 176.632 174.900 0.066 0.000 1.168 122 G CA 1.105 46.243 45.100 0.063 0.000 0.771 122 G HN 0.587 nan 8.290 nan 0.000 0.551 123 S N 0.031 115.774 115.700 0.071 0.000 2.507 123 S HA 0.034 4.504 4.470 0.000 0.000 0.235 123 S C 2.039 176.663 174.600 0.040 0.000 0.988 123 S CA 1.008 59.237 58.200 0.047 0.000 0.944 123 S CB 0.148 63.371 63.200 0.037 0.000 0.762 123 S HN 0.111 nan 8.310 nan 0.000 0.526 124 V N 1.479 121.430 119.914 0.062 0.000 2.649 124 V HA 0.103 4.223 4.120 0.000 0.000 0.248 124 V C 2.924 179.039 176.094 0.036 0.000 1.054 124 V CA 1.209 63.529 62.300 0.034 0.000 1.073 124 V CB -1.053 30.789 31.823 0.032 0.000 0.699 124 V HN 0.617 nan 8.190 nan 0.000 0.463 125 A N 0.816 123.668 122.820 0.054 0.000 1.872 125 A HA -0.107 4.213 4.320 0.000 0.000 0.214 125 A C 2.008 179.609 177.584 0.028 0.000 1.187 125 A CA 1.531 53.594 52.037 0.042 0.000 0.614 125 A CB -0.583 18.444 19.000 0.046 0.000 0.826 125 A HN 0.635 nan 8.150 nan 0.000 0.442 126 S N -1.175 114.541 115.700 0.026 0.000 3.456 126 S HA 0.598 5.068 4.470 0.000 0.000 0.229 126 S C 0.459 175.067 174.600 0.013 0.000 1.416 126 S CA 0.332 58.543 58.200 0.018 0.000 1.197 126 S CB 0.060 63.270 63.200 0.017 0.000 1.201 126 S HN 1.210 nan 8.310 nan 0.000 0.479 127 A N -0.139 122.688 122.820 0.012 0.000 2.604 127 A HA 0.676 4.996 4.320 0.000 0.000 0.157 127 A C 0.678 178.265 177.584 0.005 0.000 1.680 127 A CA 0.181 52.222 52.037 0.005 0.000 1.227 127 A CB -0.472 18.528 19.000 0.000 0.000 1.493 127 A HN 0.968 nan 8.150 nan 0.000 0.453 128 A N 0.748 123.574 122.820 0.010 0.000 2.409 128 A HA 0.538 4.858 4.320 0.000 0.000 0.267 128 A C 1.131 178.725 177.584 0.015 0.000 1.127 128 A CA 0.746 52.791 52.037 0.013 0.000 0.795 128 A CB 0.041 19.052 19.000 0.020 0.000 1.061 128 A HN 0.315 nan 8.150 nan 0.000 0.502 129 T N 2.387 116.950 114.554 0.015 0.000 2.809 129 T HA 0.095 4.445 4.350 0.000 0.000 0.260 129 T C 0.631 175.345 174.700 0.022 0.000 1.039 129 T CA 1.207 63.316 62.100 0.016 0.000 1.141 129 T CB -0.171 68.705 68.868 0.014 0.000 0.869 129 T HN 0.635 nan 8.240 nan 0.000 0.437 130 M N 0.992 120.610 119.600 0.030 0.000 2.253 130 M HA 0.499 4.979 4.480 0.000 0.000 0.314 130 M C -1.367 174.966 176.300 0.054 0.000 1.019 130 M CA -0.310 55.014 55.300 0.040 0.000 0.932 130 M CB 2.662 35.289 32.600 0.046 0.000 1.606 130 M HN 0.014 nan 8.290 nan 0.000 0.430 131 I N 3.763 124.366 120.570 0.055 0.000 2.411 131 I HA 0.458 4.628 4.170 0.000 0.000 0.284 131 I C -0.590 175.570 176.117 0.072 0.000 1.012 131 I CA -0.688 60.652 61.300 0.067 0.000 1.119 131 I CB 1.377 39.408 38.000 0.051 0.000 1.261 131 I HN 0.409 nan 8.210 nan 0.000 0.448 132 V N 0.000 119.978 119.914 0.107 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.350 62.300 0.084 0.000 1.235 132 V CB 0.000 31.872 31.823 0.081 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556