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 3df4_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 K N 0.350 120.745 120.400 -0.008 0.000 2.589 2 K HA 0.669 4.989 4.320 -0.000 0.000 0.253 2 K C -2.126 174.470 176.600 -0.007 0.000 0.974 2 K CA -0.444 55.838 56.287 -0.009 0.000 0.835 2 K CB 1.444 33.935 32.500 -0.015 0.000 1.272 2 K HN 0.274 nan 8.250 nan 0.000 0.444 3 K N 1.280 121.677 120.400 -0.005 0.000 2.762 3 K HA 0.374 4.694 4.320 -0.000 0.000 0.272 3 K C -1.520 175.077 176.600 -0.004 0.000 1.093 3 K CA -0.530 55.755 56.287 -0.002 0.000 1.048 3 K CB 2.035 34.534 32.500 -0.001 0.000 1.304 3 K HN 0.462 nan 8.250 nan 0.000 0.511 4 V N 2.113 122.026 119.914 -0.002 0.000 3.114 4 V HA 0.406 4.526 4.120 -0.000 0.000 0.308 4 V C -0.929 175.164 176.094 -0.001 0.000 1.168 4 V CA -0.818 61.480 62.300 -0.004 0.000 1.015 4 V CB 2.156 33.977 31.823 -0.005 0.000 1.050 4 V HN 0.832 nan 8.190 nan 0.000 0.433 5 Q N 4.220 124.016 119.800 -0.007 0.000 2.560 5 Q HA 0.360 4.700 4.340 -0.000 0.000 0.303 5 Q C 0.115 176.119 176.000 0.006 0.000 1.230 5 Q CA 0.565 56.362 55.803 -0.011 0.000 1.023 5 Q CB 0.114 28.840 28.738 -0.019 0.000 1.317 5 Q HN 2.496 nan 8.270 nan 0.000 0.482 6 A N 0.045 122.867 122.820 0.002 0.000 2.435 6 A HA -0.042 4.278 4.320 -0.000 0.000 0.686 6 A C -0.340 177.313 177.584 0.115 0.000 0.138 6 A CA -0.008 52.048 52.037 0.032 0.000 0.024 6 A CB -1.728 17.299 19.000 0.044 0.000 3.974 6 A HN 2.071 nan 8.150 nan 0.000 0.548 7 Y N -0.519 119.731 120.300 -0.083 0.000 2.903 7 Y HA -0.031 4.519 4.550 0.000 0.000 0.119 7 Y C 0.468 176.319 175.900 -0.083 0.000 1.882 7 Y CA 1.771 59.824 58.100 -0.077 0.000 1.019 7 Y CB -1.102 37.335 38.460 -0.038 0.000 1.646 7 Y HN 2.256 nan 8.280 nan 0.000 0.329 8 V N 1.872 121.669 119.914 -0.196 0.000 2.997 8 V HA 0.782 4.902 4.120 -0.000 0.000 0.311 8 V C 0.012 175.965 176.094 -0.236 0.000 1.066 8 V CA -1.067 61.129 62.300 -0.174 0.000 1.039 8 V CB 2.087 33.778 31.823 -0.220 0.000 1.081 8 V HN 0.492 nan 8.190 nan 0.000 0.467 9 K N 2.833 123.148 120.400 -0.142 0.000 2.501 9 K HA 0.818 5.138 4.320 -0.000 0.000 0.252 9 K C -1.669 174.869 176.600 -0.102 0.000 0.934 9 K CA -0.634 55.584 56.287 -0.115 0.000 0.797 9 K CB 2.091 34.577 32.500 -0.023 0.000 1.270 9 K HN 0.811 nan 8.250 nan 0.000 0.431 10 L N -1.512 119.648 121.223 -0.105 0.000 2.582 10 L HA 0.437 4.777 4.340 -0.000 0.000 0.257 10 L C -1.462 175.371 176.870 -0.061 0.000 0.974 10 L CA -0.859 53.928 54.840 -0.089 0.000 0.851 10 L CB 1.738 43.719 42.059 -0.131 0.000 1.424 10 L HN 0.515 nan 8.230 nan 0.000 0.412 11 Q N 1.329 121.107 119.800 -0.036 0.000 2.462 11 Q HA 0.678 5.018 4.340 -0.000 0.000 0.247 11 Q C -0.955 175.041 176.000 -0.007 0.000 1.044 11 Q CA -0.567 55.234 55.803 -0.003 0.000 0.803 11 Q CB 2.481 31.229 28.738 0.016 0.000 1.190 11 Q HN 0.605 nan 8.270 nan 0.000 0.507 12 V N 1.459 121.361 119.914 -0.021 0.000 2.667 12 V HA 0.787 4.907 4.120 -0.000 0.000 0.308 12 V C -0.099 176.070 176.094 0.125 0.000 1.048 12 V CA -0.556 61.740 62.300 -0.007 0.000 0.928 12 V CB 1.560 33.298 31.823 -0.142 0.000 1.004 12 V HN 0.867 nan 8.190 nan 0.000 0.444 13 A N 4.498 127.390 122.820 0.119 0.000 2.504 13 A HA 0.509 4.829 4.320 -0.000 0.000 0.242 13 A C 1.555 179.279 177.584 0.235 0.000 1.100 13 A CA 0.808 52.928 52.037 0.138 0.000 0.786 13 A CB -0.318 18.732 19.000 0.084 0.000 1.050 13 A HN 1.893 nan 8.150 nan 0.000 0.512 14 A N 0.970 123.869 122.820 0.130 0.000 1.821 14 A HA 0.278 4.598 4.320 -0.000 0.000 0.215 14 A C 1.651 179.229 177.584 -0.011 0.000 1.216 14 A CA 1.648 53.713 52.037 0.046 0.000 0.615 14 A CB -1.205 17.794 19.000 -0.003 0.000 0.862 14 A HN 1.848 nan 8.150 nan 0.000 0.450 15 G N -0.937 107.857 108.800 -0.010 0.000 3.515 15 G HA2 0.502 4.462 3.960 -0.000 0.000 0.288 15 G HA3 0.502 4.462 3.960 -0.000 0.000 0.288 15 G C -0.557 174.351 174.900 0.014 0.000 1.012 15 G CA 0.150 45.234 45.100 -0.026 0.000 1.689 15 G HN 0.455 nan 8.290 nan 0.000 0.572 16 M N 1.145 120.779 119.600 0.056 0.000 2.389 16 M HA 0.631 5.111 4.480 -0.000 0.000 0.287 16 M C -1.500 174.840 176.300 0.066 0.000 1.063 16 M CA -0.437 54.892 55.300 0.048 0.000 0.913 16 M CB 1.168 33.791 32.600 0.038 0.000 1.883 16 M HN 0.995 nan 8.290 nan 0.000 0.508 17 A N 3.327 126.161 122.820 0.025 0.000 2.544 17 A HA 0.805 5.125 4.320 -0.000 0.000 0.291 17 A C 0.066 177.646 177.584 -0.007 0.000 1.055 17 A CA 0.327 52.362 52.037 -0.003 0.000 0.651 17 A CB 0.938 19.904 19.000 -0.057 0.000 1.296 17 A HN 1.566 nan 8.150 nan 0.000 0.431 18 N N -1.944 116.754 118.700 -0.003 0.000 2.993 18 N HA -0.103 4.637 4.740 -0.000 0.000 0.171 18 N C -2.343 173.166 175.510 -0.000 0.000 1.446 18 N CA 1.165 54.217 53.050 0.005 0.000 1.542 18 N CB -2.065 36.425 38.487 0.004 0.000 1.042 18 N HN 0.509 nan 8.380 nan 0.000 0.638 19 P HA 0.028 nan 4.420 nan 0.000 0.264 19 P C 0.764 178.056 177.300 -0.012 0.000 1.179 19 P CA 0.613 63.710 63.100 -0.006 0.000 0.763 19 P CB 0.702 32.398 31.700 -0.005 0.000 0.806 20 S N 4.129 119.821 115.700 -0.013 0.000 2.338 20 S HA -0.051 4.419 4.470 -0.000 0.000 0.218 20 S C -0.762 173.824 174.600 -0.024 0.000 1.032 20 S CA 1.573 59.761 58.200 -0.019 0.000 0.999 20 S CB -1.591 61.599 63.200 -0.017 0.000 0.905 20 S HN 0.361 nan 8.310 nan 0.000 0.439 21 P HA -0.026 nan 4.420 nan 0.000 0.213 21 P C -1.433 175.852 177.300 -0.025 0.000 1.170 21 P CA 1.845 64.933 63.100 -0.021 0.000 0.902 21 P CB -0.952 30.739 31.700 -0.015 0.000 0.789 22 P HA -0.087 nan 4.420 nan 0.000 0.213 22 P C 1.166 178.443 177.300 -0.037 0.000 1.170 22 P CA 1.242 64.328 63.100 -0.025 0.000 0.893 22 P CB -0.262 31.429 31.700 -0.016 0.000 0.784 23 V N -2.208 117.686 119.914 -0.034 0.000 6.292 23 V HA 0.461 4.581 4.120 -0.000 0.000 0.171 23 V C 1.808 177.869 176.094 -0.054 0.000 1.422 23 V CA 0.362 62.635 62.300 -0.046 0.000 1.121 23 V CB -0.928 30.886 31.823 -0.014 0.000 2.044 23 V HN 0.335 nan 8.190 nan 0.000 0.328 24 G N 1.128 109.900 108.800 -0.046 0.000 2.699 24 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.347 24 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.347 24 G C -0.896 173.959 174.900 -0.075 0.000 1.225 24 G CA 1.166 46.235 45.100 -0.051 0.000 0.973 24 G HN 0.518 nan 8.290 nan 0.000 0.551 25 P HA -0.089 nan 4.420 nan 0.000 0.218 25 P C 2.232 179.482 177.300 -0.083 0.000 1.150 25 P CA 3.188 66.249 63.100 -0.065 0.000 0.841 25 P CB -0.424 31.247 31.700 -0.048 0.000 0.784 26 A N 0.236 123.003 122.820 -0.089 0.000 1.863 26 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 26 A C 2.091 179.592 177.584 -0.139 0.000 1.233 26 A CA 2.613 54.587 52.037 -0.105 0.000 0.655 26 A CB -1.800 17.134 19.000 -0.110 0.000 0.839 26 A HN 0.345 nan 8.150 nan 0.000 0.454 27 L N -3.131 117.977 121.223 -0.191 0.000 2.529 27 L HA 0.370 4.710 4.340 -0.000 0.000 0.223 27 L C 2.109 178.840 176.870 -0.231 0.000 1.113 27 L CA 0.987 55.674 54.840 -0.255 0.000 0.861 27 L CB -0.857 40.961 42.059 -0.402 0.000 1.012 27 L HN 0.276 nan 8.230 nan 0.000 0.461 28 G N 0.596 109.290 108.800 -0.177 0.000 2.450 28 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 28 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 28 G C 1.433 176.265 174.900 -0.114 0.000 1.130 28 G CA 0.898 45.914 45.100 -0.140 0.000 0.760 28 G HN 0.566 nan 8.290 nan 0.000 0.557 29 Q N -0.250 119.488 119.800 -0.104 0.000 2.050 29 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 29 Q C 2.739 178.689 176.000 -0.084 0.000 0.980 29 Q CA 1.276 57.031 55.803 -0.079 0.000 0.840 29 Q CB -0.198 28.498 28.738 -0.070 0.000 0.898 29 Q HN 0.381 nan 8.270 nan 0.000 0.424 30 Q N -0.625 119.108 119.800 -0.112 0.000 2.234 30 Q HA -0.082 4.258 4.340 -0.000 0.000 0.206 30 Q C 1.257 177.194 176.000 -0.105 0.000 0.980 30 Q CA 1.427 57.163 55.803 -0.111 0.000 0.869 30 Q CB -0.041 28.604 28.738 -0.155 0.000 0.912 30 Q HN 0.617 nan 8.270 nan 0.000 0.436 31 G N -0.408 108.318 108.800 -0.123 0.000 2.141 31 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.164 31 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.164 31 G C -0.041 174.775 174.900 -0.139 0.000 1.009 31 G CA 0.032 45.074 45.100 -0.096 0.000 0.677 31 G HN 0.152 nan 8.290 nan 0.000 0.508 32 V N 0.431 120.189 119.914 -0.260 0.000 2.881 32 V HA 0.265 4.385 4.120 -0.000 0.000 0.303 32 V C 0.867 176.784 176.094 -0.294 0.000 1.070 32 V CA -0.335 61.683 62.300 -0.471 0.000 1.074 32 V CB 1.243 32.589 31.823 -0.794 0.000 1.012 32 V HN 0.404 nan 8.190 nan 0.000 0.482 33 N N 3.694 122.272 118.700 -0.203 0.000 2.521 33 N HA 0.206 4.946 4.740 -0.000 0.000 0.236 33 N C 0.836 176.386 175.510 0.066 0.000 1.067 33 N CA -0.631 52.452 53.050 0.054 0.000 0.939 33 N CB 0.717 39.368 38.487 0.273 0.000 1.201 33 N HN 0.521 nan 8.380 nan 0.000 0.511 34 I N 1.596 122.166 120.570 -0.000 0.000 2.074 34 I HA -0.358 3.812 4.170 -0.000 0.000 0.238 34 I C 2.486 178.674 176.117 0.118 0.000 1.037 34 I CA 1.733 63.057 61.300 0.040 0.000 1.301 34 I CB -0.809 37.196 38.000 0.008 0.000 1.016 34 I HN 0.589 nan 8.210 nan 0.000 0.400 35 M N 0.904 120.559 119.600 0.092 0.000 2.151 35 M HA -0.276 4.204 4.480 -0.000 0.000 0.256 35 M C 2.292 178.669 176.300 0.128 0.000 1.072 35 M CA 2.076 57.428 55.300 0.088 0.000 1.090 35 M CB -0.825 31.816 32.600 0.069 0.000 1.294 35 M HN 0.322 nan 8.290 nan 0.000 0.415 36 E N -1.084 119.230 120.200 0.190 0.000 2.033 36 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 36 E C 2.036 178.803 176.600 0.279 0.000 1.011 36 E CA 2.082 58.617 56.400 0.224 0.000 0.815 36 E CB -0.565 29.302 29.700 0.278 0.000 0.755 36 E HN 0.569 nan 8.360 nan 0.000 0.451 37 F N 1.541 121.657 119.950 0.277 0.000 2.126 37 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 37 F C 2.616 178.450 175.800 0.057 0.000 1.096 37 F CA 1.589 59.684 58.000 0.158 0.000 1.255 37 F CB -1.043 38.002 39.000 0.074 0.000 0.997 37 F HN 0.247 nan 8.300 nan 0.000 0.479 38 C N 1.704 120.956 119.300 -0.080 0.000 2.367 38 C HA -0.244 4.216 4.460 -0.000 0.000 0.276 38 C C 2.929 177.847 174.990 -0.121 0.000 1.195 38 C CA 1.819 60.742 59.018 -0.159 0.000 1.756 38 C CB -1.193 26.531 27.740 -0.025 0.000 2.046 38 C HN 0.426 nan 8.230 nan 0.000 0.453 39 K N 0.702 121.082 120.400 -0.033 0.000 2.062 39 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 39 K C 2.325 178.928 176.600 0.005 0.000 1.051 39 K CA 1.511 57.791 56.287 -0.010 0.000 0.941 39 K CB -1.050 31.461 32.500 0.018 0.000 0.719 39 K HN 0.624 nan 8.250 nan 0.000 0.440 40 A N 1.218 124.069 122.820 0.052 0.000 1.865 40 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 40 A C 2.142 179.873 177.584 0.244 0.000 1.191 40 A CA 1.494 53.640 52.037 0.182 0.000 0.623 40 A CB -0.802 18.395 19.000 0.328 0.000 0.826 40 A HN 0.276 nan 8.150 nan 0.000 0.444 41 F N 1.650 121.477 119.950 -0.204 0.000 2.014 41 F HA -0.198 4.329 4.527 -0.000 0.000 0.295 41 F C 2.006 177.754 175.800 -0.087 0.000 1.145 41 F CA 2.173 60.035 58.000 -0.230 0.000 1.178 41 F CB -0.556 37.815 39.000 -1.049 0.000 0.972 41 F HN 0.231 nan 8.300 nan 0.000 0.476 42 N N 0.884 119.442 118.700 -0.236 0.000 2.417 42 N HA -0.185 4.555 4.740 -0.000 0.000 0.187 42 N C 1.831 177.227 175.510 -0.190 0.000 1.027 42 N CA 1.066 53.962 53.050 -0.258 0.000 0.891 42 N CB -0.594 37.835 38.487 -0.097 0.000 0.956 42 N HN 0.478 nan 8.380 nan 0.000 0.442 43 A N 1.524 124.275 122.820 -0.116 0.000 1.855 43 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 43 A C 2.158 179.686 177.584 -0.093 0.000 1.191 43 A CA 1.269 53.266 52.037 -0.068 0.000 0.613 43 A CB -0.244 18.750 19.000 -0.010 0.000 0.829 43 A HN 0.210 nan 8.150 nan 0.000 0.442 44 K N -0.444 119.891 120.400 -0.109 0.000 2.305 44 K HA -0.043 4.277 4.320 -0.000 0.000 0.199 44 K C 1.979 178.472 176.600 -0.179 0.000 1.047 44 K CA 1.289 57.507 56.287 -0.115 0.000 0.976 44 K CB -0.218 32.232 32.500 -0.082 0.000 0.765 44 K HN 0.709 nan 8.250 nan 0.000 0.474 45 T N -0.336 114.027 114.554 -0.319 0.000 2.977 45 T HA -0.131 4.219 4.350 -0.000 0.000 0.271 45 T C 1.297 175.885 174.700 -0.188 0.000 1.105 45 T CA 1.109 62.999 62.100 -0.350 0.000 1.116 45 T CB -0.139 68.376 68.868 -0.588 0.000 0.878 45 T HN 0.050 nan 8.240 nan 0.000 0.509 46 D N 1.566 121.879 120.400 -0.146 0.000 2.117 46 D HA -0.048 4.592 4.640 -0.000 0.000 0.198 46 D C 2.422 178.679 176.300 -0.071 0.000 0.982 46 D CA 1.363 55.309 54.000 -0.091 0.000 0.828 46 D CB -0.229 40.527 40.800 -0.073 0.000 0.967 46 D HN 0.448 nan 8.370 nan 0.000 0.464 47 S N 0.636 116.293 115.700 -0.071 0.000 2.355 47 S HA -0.049 4.421 4.470 -0.000 0.000 0.222 47 S C 1.346 175.917 174.600 -0.048 0.000 1.031 47 S CA 0.012 58.181 58.200 -0.052 0.000 0.993 47 S CB 0.202 63.373 63.200 -0.048 0.000 0.859 47 S HN 0.244 nan 8.310 nan 0.000 0.453 48 I N 2.329 122.862 120.570 -0.062 0.000 3.060 48 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 48 I C -0.098 175.994 176.117 -0.041 0.000 1.190 48 I CA -0.544 60.728 61.300 -0.047 0.000 1.363 48 I CB 0.493 38.461 38.000 -0.053 0.000 1.396 48 I HN 0.102 nan 8.210 nan 0.000 0.607 49 E N 6.003 126.191 120.200 -0.021 0.000 2.868 49 E HA -0.089 4.261 4.350 -0.000 0.000 0.246 49 E C -0.601 175.989 176.600 -0.017 0.000 0.962 49 E CA 0.666 57.058 56.400 -0.013 0.000 0.955 49 E CB -0.068 29.632 29.700 0.000 0.000 0.903 49 E HN 0.362 nan 8.360 nan 0.000 0.524 50 K N 0.563 120.951 120.400 -0.020 0.000 2.218 50 K HA 0.317 4.637 4.320 -0.000 0.000 0.276 50 K C 1.081 177.678 176.600 -0.005 0.000 1.022 50 K CA 0.307 56.581 56.287 -0.021 0.000 0.946 50 K CB 1.000 33.485 32.500 -0.024 0.000 1.000 50 K HN 0.682 nan 8.250 nan 0.000 0.468 51 G N 1.707 110.508 108.800 0.002 0.000 2.176 51 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 51 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 51 G C -0.087 174.825 174.900 0.020 0.000 0.979 51 G CA -0.274 44.833 45.100 0.011 0.000 0.641 51 G HN 0.438 nan 8.290 nan 0.000 0.530 52 L N 2.237 123.475 121.223 0.024 0.000 2.296 52 L HA 0.423 4.763 4.340 -0.000 0.000 0.286 52 L C -1.858 175.045 176.870 0.055 0.000 1.023 52 L CA -2.219 52.641 54.840 0.033 0.000 0.812 52 L CB 1.754 43.829 42.059 0.027 0.000 1.223 52 L HN -0.067 nan 8.230 nan 0.000 0.421 53 P HA 0.036 nan 4.420 nan 0.000 0.269 53 P C -0.756 176.602 177.300 0.097 0.000 1.263 53 P CA 0.046 63.195 63.100 0.080 0.000 0.813 53 P CB 1.137 32.871 31.700 0.057 0.000 0.868 54 I N 6.890 127.552 120.570 0.153 0.000 2.362 54 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 54 I C -2.489 173.746 176.117 0.197 0.000 0.994 54 I CA -3.532 57.870 61.300 0.171 0.000 1.158 54 I CB 2.345 40.461 38.000 0.195 0.000 1.315 54 I HN 0.133 nan 8.210 nan 0.000 0.451 55 P HA 0.107 nan 4.420 nan 0.000 0.281 55 P C -0.735 176.642 177.300 0.129 0.000 1.286 55 P CA 0.013 63.171 63.100 0.097 0.000 0.772 55 P CB 1.736 33.477 31.700 0.067 0.000 0.862 56 V N 5.332 125.306 119.914 0.099 0.000 2.581 56 V HA 0.368 4.488 4.120 -0.000 0.000 0.303 56 V C -0.630 175.477 176.094 0.022 0.000 1.041 56 V CA -0.857 61.535 62.300 0.153 0.000 0.907 56 V CB 2.287 34.261 31.823 0.253 0.000 0.994 56 V HN 0.215 nan 8.190 nan 0.000 0.442 57 V N 8.056 127.988 119.914 0.031 0.000 2.357 57 V HA 0.488 4.608 4.120 -0.000 0.000 0.284 57 V C 0.032 176.006 176.094 -0.200 0.000 1.018 57 V CA -0.378 61.838 62.300 -0.139 0.000 0.841 57 V CB 1.267 33.002 31.823 -0.146 0.000 0.991 57 V HN 0.698 nan 8.190 nan 0.000 0.437 58 I N 3.792 124.160 120.570 -0.337 0.000 2.385 58 I HA 0.413 4.583 4.170 -0.000 0.000 0.294 58 I C 0.352 176.207 176.117 -0.436 0.000 0.988 58 I CA -0.021 61.092 61.300 -0.312 0.000 1.265 58 I CB 1.865 39.553 38.000 -0.520 0.000 1.388 58 I HN 0.562 nan 8.210 nan 0.000 0.480 59 T N 6.256 120.628 114.554 -0.304 0.000 2.833 59 T HA 0.509 4.859 4.350 -0.000 0.000 0.297 59 T C -0.606 173.863 174.700 -0.385 0.000 1.015 59 T CA -0.445 61.468 62.100 -0.311 0.000 0.963 59 T CB 0.588 69.369 68.868 -0.145 0.000 0.955 59 T HN 0.239 nan 8.240 nan 0.000 0.449 60 V N 6.476 126.204 119.914 -0.309 0.000 2.644 60 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 60 V C -0.570 175.342 176.094 -0.302 0.000 1.053 60 V CA -0.601 61.515 62.300 -0.307 0.000 0.987 60 V CB 0.860 32.582 31.823 -0.167 0.000 1.006 60 V HN 0.803 nan 8.190 nan 0.000 0.472 61 Y N 1.070 121.433 120.300 0.106 0.000 2.618 61 Y HA 0.617 5.167 4.550 -0.000 0.000 0.326 61 Y C 1.383 177.320 175.900 0.061 0.000 1.168 61 Y CA -0.525 57.623 58.100 0.080 0.000 1.269 61 Y CB 0.754 39.261 38.460 0.078 0.000 1.388 61 Y HN 0.551 nan 8.280 nan 0.000 0.528 62 A N -0.314 122.648 122.820 0.236 0.000 2.019 62 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 62 A C 1.763 179.422 177.584 0.125 0.000 1.164 62 A CA 1.884 54.000 52.037 0.132 0.000 0.644 62 A CB -0.688 18.370 19.000 0.096 0.000 0.805 62 A HN 0.858 nan 8.150 nan 0.000 0.449 63 D N -0.816 119.685 120.400 0.169 0.000 2.378 63 D HA -0.136 4.504 4.640 -0.000 0.000 0.222 63 D C 0.776 177.165 176.300 0.148 0.000 0.980 63 D CA 0.710 54.796 54.000 0.143 0.000 0.907 63 D CB -0.095 40.799 40.800 0.156 0.000 0.899 63 D HN 0.477 nan 8.370 nan 0.000 0.527 64 R N -0.964 119.628 120.500 0.154 0.000 3.884 64 R HA -0.168 4.172 4.340 -0.000 0.000 0.464 64 R C 0.821 177.243 176.300 0.203 0.000 0.963 64 R CA 0.904 57.076 56.100 0.121 0.000 1.408 64 R CB -2.238 28.113 30.300 0.086 0.000 2.054 64 R HN 0.094 nan 8.270 nan 0.000 0.522 65 S N -0.112 115.748 115.700 0.267 0.000 2.633 65 S HA 0.645 5.115 4.470 -0.000 0.000 0.257 65 S C -0.158 174.680 174.600 0.397 0.000 1.265 65 S CA 0.055 58.460 58.200 0.340 0.000 0.980 65 S CB 0.507 63.865 63.200 0.264 0.000 1.017 65 S HN 0.293 nan 8.310 nan 0.000 0.577 66 F N -1.544 118.423 119.950 0.027 0.000 2.770 66 F HA 0.634 5.161 4.527 -0.000 0.000 0.313 66 F C -0.763 175.083 175.800 0.076 0.000 1.154 66 F CA -0.745 57.170 58.000 -0.142 0.000 0.923 66 F CB 0.958 39.849 39.000 -0.182 0.000 1.301 66 F HN 0.641 nan 8.300 nan 0.000 0.449 67 T N -0.245 114.383 114.554 0.124 0.000 2.896 67 T HA 0.889 5.239 4.350 -0.000 0.000 0.297 67 T C -1.361 173.540 174.700 0.335 0.000 1.108 67 T CA -0.717 61.496 62.100 0.188 0.000 1.004 67 T CB 2.342 71.296 68.868 0.142 0.000 1.159 67 T HN 1.365 nan 8.240 nan 0.000 0.499 68 F N -0.201 119.799 119.950 0.084 0.000 2.608 68 F HA 0.725 5.252 4.527 0.000 0.000 0.309 68 F C -1.020 174.850 175.800 0.116 0.000 1.103 68 F CA -1.836 56.218 58.000 0.090 0.000 0.954 68 F CB 1.156 40.273 39.000 0.196 0.000 1.267 68 F HN 0.587 nan 8.300 nan 0.000 0.444 69 V N -0.195 119.812 119.914 0.155 0.000 2.334 69 V HA 0.605 4.725 4.120 -0.000 0.000 0.281 69 V C -0.105 176.098 176.094 0.182 0.000 1.016 69 V CA -0.401 61.952 62.300 0.089 0.000 0.832 69 V CB 0.618 32.485 31.823 0.073 0.000 0.999 69 V HN 1.099 nan 8.190 nan 0.000 0.439 70 T N 5.386 120.052 114.554 0.186 0.000 2.727 70 T HA 0.383 4.733 4.350 -0.000 0.000 0.295 70 T C 0.273 175.057 174.700 0.141 0.000 0.915 70 T CA -0.051 62.193 62.100 0.240 0.000 1.066 70 T CB 0.001 69.010 68.868 0.235 0.000 0.891 70 T HN 0.916 nan 8.240 nan 0.000 0.516 71 K N 2.572 123.056 120.400 0.140 0.000 2.772 71 K HA 0.469 4.789 4.320 -0.000 0.000 0.312 71 K C 0.440 177.091 176.600 0.085 0.000 0.981 71 K CA -0.807 55.537 56.287 0.096 0.000 1.289 71 K CB 0.132 32.685 32.500 0.089 0.000 1.516 71 K HN 0.511 nan 8.250 nan 0.000 0.674 72 T N 2.251 116.846 114.554 0.069 0.000 2.895 72 T HA 0.324 4.674 4.350 -0.000 0.000 0.283 72 T C -2.608 172.128 174.700 0.061 0.000 1.014 72 T CA -2.572 59.562 62.100 0.057 0.000 1.037 72 T CB 1.075 69.969 68.868 0.042 0.000 1.006 72 T HN 0.197 nan 8.240 nan 0.000 0.468 73 P HA 0.190 nan 4.420 nan 0.000 0.267 73 P C -2.700 174.627 177.300 0.044 0.000 1.200 73 P CA -1.149 61.984 63.100 0.056 0.000 0.772 73 P CB -0.739 30.991 31.700 0.049 0.000 0.855 74 P HA -0.095 nan 4.420 nan 0.000 0.266 74 P C 0.872 178.189 177.300 0.028 0.000 1.186 74 P CA 0.577 63.698 63.100 0.034 0.000 0.767 74 P CB 0.099 31.817 31.700 0.031 0.000 0.820 75 A N 3.842 126.676 122.820 0.024 0.000 1.933 75 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 75 A C 2.127 179.721 177.584 0.018 0.000 1.175 75 A CA 2.059 54.108 52.037 0.020 0.000 0.628 75 A CB -1.556 17.455 19.000 0.018 0.000 0.814 75 A HN 0.558 nan 8.150 nan 0.000 0.444 76 A N -0.411 122.420 122.820 0.018 0.000 1.883 76 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 76 A C 2.238 179.832 177.584 0.016 0.000 1.186 76 A CA 1.954 54.001 52.037 0.015 0.000 0.624 76 A CB -1.019 17.990 19.000 0.015 0.000 0.822 76 A HN 0.423 nan 8.150 nan 0.000 0.444 77 V N 0.196 120.122 119.914 0.019 0.000 2.295 77 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 77 V C 2.562 178.667 176.094 0.018 0.000 1.049 77 V CA 1.935 64.247 62.300 0.020 0.000 1.024 77 V CB -0.868 30.970 31.823 0.025 0.000 0.648 77 V HN 0.567 nan 8.190 nan 0.000 0.447 78 L N -0.678 120.557 121.223 0.019 0.000 2.079 78 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 78 L C 2.402 179.281 176.870 0.014 0.000 1.081 78 L CA 1.474 56.324 54.840 0.017 0.000 0.752 78 L CB -0.552 41.518 42.059 0.018 0.000 0.896 78 L HN 0.320 nan 8.230 nan 0.000 0.433 79 L N -0.560 120.671 121.223 0.013 0.000 2.093 79 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 79 L C 2.614 179.490 176.870 0.010 0.000 1.085 79 L CA 1.192 56.039 54.840 0.011 0.000 0.755 79 L CB -0.449 41.617 42.059 0.011 0.000 0.904 79 L HN 0.220 nan 8.230 nan 0.000 0.435 80 K N 0.385 120.792 120.400 0.011 0.000 2.057 80 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 80 K C 2.124 178.730 176.600 0.009 0.000 1.049 80 K CA 1.363 57.656 56.287 0.010 0.000 0.931 80 K CB -0.050 32.457 32.500 0.011 0.000 0.714 80 K HN 0.311 nan 8.250 nan 0.000 0.440 81 K N 0.564 120.970 120.400 0.011 0.000 2.001 81 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 81 K C 2.335 178.940 176.600 0.008 0.000 1.048 81 K CA 1.229 57.522 56.287 0.010 0.000 0.932 81 K CB -0.242 32.265 32.500 0.011 0.000 0.715 81 K HN 0.090 nan 8.250 nan 0.000 0.437 82 A N 1.746 124.571 122.820 0.009 0.000 1.917 82 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 82 A C 2.371 179.959 177.584 0.007 0.000 1.182 82 A CA 2.117 54.158 52.037 0.007 0.000 0.633 82 A CB -0.775 18.230 19.000 0.008 0.000 0.819 82 A HN 0.374 nan 8.150 nan 0.000 0.448 83 A N -2.095 120.729 122.820 0.007 0.000 2.119 83 A HA 0.371 4.691 4.320 -0.000 0.000 0.216 83 A C 1.992 179.580 177.584 0.006 0.000 1.152 83 A CA 1.373 53.414 52.037 0.006 0.000 0.708 83 A CB -0.971 18.033 19.000 0.006 0.000 0.805 83 A HN 2.007 nan 8.150 nan 0.000 0.460 84 G N -0.436 108.367 108.800 0.006 0.000 2.143 84 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 84 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 84 G C 0.270 175.174 174.900 0.005 0.000 0.991 84 G CA 0.504 45.607 45.100 0.006 0.000 0.689 84 G HN 1.303 nan 8.290 nan 0.000 0.522 85 I N -4.020 116.554 120.570 0.006 0.000 3.062 85 I HA 0.758 4.928 4.170 -0.000 0.000 0.318 85 I C 1.114 177.235 176.117 0.006 0.000 1.026 85 I CA -1.229 60.074 61.300 0.006 0.000 1.096 85 I CB 1.061 39.065 38.000 0.006 0.000 1.348 85 I HN -0.107 nan 8.210 nan 0.000 0.543 86 K N 0.577 120.980 120.400 0.006 0.000 2.329 86 K HA 0.235 4.555 4.320 -0.000 0.000 0.198 86 K C 0.705 177.309 176.600 0.007 0.000 1.085 86 K CA 0.306 56.597 56.287 0.007 0.000 0.961 86 K CB 0.529 33.033 32.500 0.006 0.000 0.971 86 K HN 0.693 nan 8.250 nan 0.000 0.502 87 S N -0.908 114.796 115.700 0.006 0.000 2.740 87 S HA 0.570 5.040 4.470 -0.000 0.000 0.300 87 S C 0.188 174.791 174.600 0.006 0.000 1.147 87 S CA -0.648 57.556 58.200 0.006 0.000 0.871 87 S CB 1.321 64.524 63.200 0.005 0.000 1.173 87 S HN 0.244 nan 8.310 nan 0.000 0.510 88 G N 1.033 109.837 108.800 0.006 0.000 2.608 88 G HA2 0.250 4.210 3.960 -0.000 0.000 0.212 88 G HA3 0.250 4.210 3.960 -0.000 0.000 0.212 88 G C 0.779 175.682 174.900 0.005 0.000 1.572 88 G CA 0.544 45.647 45.100 0.005 0.000 1.064 88 G HN 1.253 nan 8.290 nan 0.000 0.556 89 S N -2.454 113.249 115.700 0.004 0.000 2.666 89 S HA 0.417 4.887 4.470 -0.000 0.000 0.239 89 S C 1.718 176.320 174.600 0.003 0.000 1.031 89 S CA 0.806 59.008 58.200 0.004 0.000 1.015 89 S CB 0.596 63.798 63.200 0.004 0.000 0.981 89 S HN 2.193 nan 8.310 nan 0.000 0.547 90 G N 2.319 111.121 108.800 0.003 0.000 3.639 90 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.224 90 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.224 90 G C 0.104 175.006 174.900 0.003 0.000 1.339 90 G CA 0.694 45.796 45.100 0.003 0.000 0.933 90 G HN 0.560 nan 8.290 nan 0.000 0.568 91 K N 2.329 122.730 120.400 0.003 0.000 2.602 91 K HA 0.539 4.859 4.320 -0.000 0.000 0.201 91 K C -2.527 174.075 176.600 0.003 0.000 1.070 91 K CA -1.873 54.415 56.287 0.002 0.000 1.026 91 K CB 1.578 34.079 32.500 0.002 0.000 1.534 91 K HN 0.284 nan 8.250 nan 0.000 0.560 92 P HA -0.072 nan 4.420 nan 0.000 0.268 92 P C -0.061 177.241 177.300 0.003 0.000 1.189 92 P CA 0.597 63.699 63.100 0.003 0.000 0.771 92 P CB 0.390 32.092 31.700 0.004 0.000 0.822 93 N N -0.924 117.778 118.700 0.003 0.000 2.292 93 N HA -0.321 4.419 4.740 -0.000 0.000 0.219 93 N C 1.240 176.752 175.510 0.003 0.000 1.011 93 N CA 1.736 54.788 53.050 0.003 0.000 2.776 93 N CB -1.141 37.347 38.487 0.003 0.000 0.819 93 N HN 0.468 nan 8.380 nan 0.000 0.457 94 K N 1.458 121.860 120.400 0.003 0.000 2.007 94 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 94 K C -0.179 176.422 176.600 0.002 0.000 1.047 94 K CA 1.643 57.931 56.287 0.002 0.000 0.937 94 K CB 0.142 32.643 32.500 0.002 0.000 0.718 94 K HN 0.215 nan 8.250 nan 0.000 0.438 95 D N 0.596 120.998 120.400 0.002 0.000 2.593 95 D HA 0.106 4.746 4.640 -0.000 0.000 0.251 95 D C -1.634 174.668 176.300 0.003 0.000 1.140 95 D CA -0.771 53.231 54.000 0.002 0.000 0.855 95 D CB 1.119 41.920 40.800 0.002 0.000 1.267 95 D HN 0.125 nan 8.370 nan 0.000 0.532 96 K N 1.976 122.377 120.400 0.003 0.000 2.234 96 K HA 0.379 4.699 4.320 -0.000 0.000 0.282 96 K C 0.659 177.261 176.600 0.003 0.000 1.039 96 K CA -0.762 55.527 56.287 0.003 0.000 0.928 96 K CB 1.862 34.364 32.500 0.003 0.000 1.039 96 K HN 0.241 nan 8.250 nan 0.000 0.470 97 V N -0.422 119.494 119.914 0.004 0.000 3.565 97 V HA 0.340 4.460 4.120 -0.000 0.000 0.260 97 V C 0.664 176.760 176.094 0.004 0.000 1.231 97 V CA 0.650 62.953 62.300 0.004 0.000 1.100 97 V CB -0.145 31.680 31.823 0.004 0.000 0.807 97 V HN 0.891 nan 8.190 nan 0.000 0.454 98 G N 0.576 109.379 108.800 0.004 0.000 2.645 98 G HA2 0.618 4.578 3.960 -0.000 0.000 0.292 98 G HA3 0.618 4.578 3.960 -0.000 0.000 0.292 98 G C -1.706 173.197 174.900 0.004 0.000 1.415 98 G CA -0.543 44.560 45.100 0.004 0.000 0.785 98 G HN 0.403 nan 8.290 nan 0.000 0.483 99 K N -0.595 119.807 120.400 0.004 0.000 2.508 99 K HA 0.756 5.076 4.320 -0.000 0.000 0.260 99 K C -1.714 174.889 176.600 0.005 0.000 0.949 99 K CA -0.828 55.462 56.287 0.004 0.000 0.834 99 K CB 2.213 34.716 32.500 0.004 0.000 1.365 99 K HN 0.524 nan 8.250 nan 0.000 0.437 100 I N 1.460 122.033 120.570 0.005 0.000 2.569 100 I HA 0.151 4.321 4.170 -0.000 0.000 0.290 100 I C -0.015 176.105 176.117 0.005 0.000 1.088 100 I CA -0.910 60.394 61.300 0.005 0.000 1.047 100 I CB 2.495 40.499 38.000 0.006 0.000 1.237 100 I HN 0.840 nan 8.210 nan 0.000 0.421 101 S N 5.443 121.146 115.700 0.005 0.000 2.572 101 S HA 0.281 4.751 4.470 -0.000 0.000 0.279 101 S C 1.146 175.749 174.600 0.005 0.000 1.341 101 S CA -0.580 57.623 58.200 0.004 0.000 1.043 101 S CB 1.355 64.557 63.200 0.004 0.000 0.887 101 S HN 0.588 nan 8.310 nan 0.000 0.516 102 R N 1.502 122.005 120.500 0.004 0.000 2.159 102 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 102 R C 2.341 178.644 176.300 0.005 0.000 1.131 102 R CA 1.425 57.528 56.100 0.005 0.000 0.982 102 R CB -1.455 28.847 30.300 0.004 0.000 0.868 102 R HN 0.887 nan 8.270 nan 0.000 0.453 103 A N 0.877 123.700 122.820 0.005 0.000 1.897 103 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 103 A C 2.112 179.699 177.584 0.005 0.000 1.181 103 A CA 0.945 52.985 52.037 0.005 0.000 0.620 103 A CB -0.290 18.712 19.000 0.004 0.000 0.821 103 A HN 0.328 nan 8.150 nan 0.000 0.443 104 Q N -0.238 119.566 119.800 0.005 0.000 2.084 104 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 104 Q C 2.070 178.074 176.000 0.007 0.000 0.978 104 Q CA 1.483 57.290 55.803 0.006 0.000 0.844 104 Q CB -0.401 28.341 28.738 0.006 0.000 0.898 104 Q HN 0.670 nan 8.270 nan 0.000 0.426 105 L N 0.598 121.825 121.223 0.007 0.000 2.079 105 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 105 L C 2.446 179.321 176.870 0.008 0.000 1.081 105 L CA 1.371 56.216 54.840 0.008 0.000 0.752 105 L CB -0.514 41.550 42.059 0.007 0.000 0.896 105 L HN 0.330 nan 8.230 nan 0.000 0.433 106 Q N -0.197 119.608 119.800 0.007 0.000 2.119 106 Q HA -0.207 4.133 4.340 -0.000 0.000 0.201 106 Q C 2.069 178.074 176.000 0.008 0.000 0.972 106 Q CA 1.396 57.204 55.803 0.007 0.000 0.847 106 Q CB -0.070 28.672 28.738 0.006 0.000 0.903 106 Q HN 0.590 nan 8.270 nan 0.000 0.433 107 E N 0.595 120.800 120.200 0.008 0.000 2.072 107 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 107 E C 1.969 178.575 176.600 0.010 0.000 0.985 107 E CA 0.830 57.235 56.400 0.008 0.000 0.801 107 E CB -0.032 29.672 29.700 0.007 0.000 0.750 107 E HN 0.368 nan 8.360 nan 0.000 0.452 108 I N 1.173 121.749 120.570 0.010 0.000 2.394 108 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 108 I C 2.500 178.625 176.117 0.013 0.000 1.136 108 I CA 0.720 62.028 61.300 0.012 0.000 1.425 108 I CB -0.264 37.743 38.000 0.012 0.000 1.079 108 I HN 0.056 nan 8.210 nan 0.000 0.425 109 A N 0.226 123.054 122.820 0.012 0.000 2.015 109 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 109 A C 2.241 179.833 177.584 0.013 0.000 1.163 109 A CA 1.507 53.552 52.037 0.012 0.000 0.646 109 A CB -0.421 18.585 19.000 0.011 0.000 0.806 109 A HN 0.388 nan 8.150 nan 0.000 0.448 110 Q N -0.409 119.398 119.800 0.011 0.000 2.245 110 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 110 Q C 1.815 177.823 176.000 0.013 0.000 0.955 110 Q CA 2.204 58.014 55.803 0.011 0.000 0.870 110 Q CB -0.583 28.161 28.738 0.009 0.000 0.945 110 Q HN 0.533 nan 8.270 nan 0.000 0.461 111 T N 0.402 114.964 114.554 0.014 0.000 2.851 111 T HA 0.008 4.358 4.350 -0.000 0.000 0.262 111 T C 1.257 175.969 174.700 0.020 0.000 1.043 111 T CA 0.920 63.030 62.100 0.016 0.000 1.140 111 T CB 0.051 68.929 68.868 0.017 0.000 0.872 111 T HN 0.140 nan 8.240 nan 0.000 0.446 112 K N 1.533 121.945 120.400 0.021 0.000 2.418 112 K HA 0.327 4.647 4.320 -0.000 0.000 0.195 112 K C 2.443 179.056 176.600 0.023 0.000 1.035 112 K CA 0.529 56.830 56.287 0.024 0.000 1.003 112 K CB -0.535 31.979 32.500 0.023 0.000 0.793 112 K HN 0.312 nan 8.250 nan 0.000 0.494 113 A N 2.074 124.906 122.820 0.019 0.000 1.954 113 A HA -0.285 4.035 4.320 -0.000 0.000 0.222 113 A C 2.427 180.023 177.584 0.020 0.000 1.199 113 A CA 2.495 54.542 52.037 0.017 0.000 0.657 113 A CB -0.710 18.299 19.000 0.015 0.000 0.823 113 A HN 0.330 nan 8.150 nan 0.000 0.463 114 A N -0.820 122.013 122.820 0.022 0.000 1.940 114 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 114 A C 1.684 179.286 177.584 0.029 0.000 1.176 114 A CA 1.866 53.917 52.037 0.025 0.000 0.631 114 A CB -0.400 18.616 19.000 0.026 0.000 0.814 114 A HN 0.551 nan 8.150 nan 0.000 0.446 115 D N -1.160 119.259 120.400 0.032 0.000 2.360 115 D HA 0.170 4.810 4.640 -0.000 0.000 0.210 115 D C 0.405 176.723 176.300 0.031 0.000 1.047 115 D CA 0.205 54.227 54.000 0.036 0.000 0.854 115 D CB 0.112 40.938 40.800 0.042 0.000 0.936 115 D HN 0.462 nan 8.370 nan 0.000 0.514 116 M N -0.098 119.518 119.600 0.026 0.000 2.314 116 M HA 0.110 4.590 4.480 -0.000 0.000 0.342 116 M C 1.443 177.754 176.300 0.019 0.000 1.171 116 M CA -0.070 55.243 55.300 0.022 0.000 1.098 116 M CB 1.911 34.522 32.600 0.019 0.000 1.559 116 M HN -0.340 nan 8.290 nan 0.000 0.459 117 T N 1.030 115.594 114.554 0.017 0.000 3.100 117 T HA 0.122 4.472 4.350 -0.000 0.000 0.253 117 T C 0.857 175.564 174.700 0.012 0.000 1.118 117 T CA 0.179 62.288 62.100 0.015 0.000 1.058 117 T CB -0.292 68.584 68.868 0.013 0.000 0.953 117 T HN 0.883 nan 8.240 nan 0.000 0.515 118 G N 0.618 109.425 108.800 0.012 0.000 2.138 118 G HA2 0.311 4.271 3.960 -0.000 0.000 0.244 118 G HA3 0.311 4.271 3.960 -0.000 0.000 0.244 118 G C 1.145 176.051 174.900 0.010 0.000 1.166 118 G CA 0.182 45.288 45.100 0.010 0.000 0.902 118 G HN 0.445 nan 8.290 nan 0.000 0.460 119 A N 2.615 125.439 122.820 0.008 0.000 1.897 119 A HA 0.168 4.488 4.320 -0.000 0.000 0.215 119 A C 1.233 178.821 177.584 0.007 0.000 1.181 119 A CA 1.750 53.791 52.037 0.007 0.000 0.620 119 A CB -0.182 18.822 19.000 0.006 0.000 0.821 119 A HN 0.799 nan 8.150 nan 0.000 0.443 120 D N -2.217 118.187 120.400 0.007 0.000 2.450 120 D HA 0.408 5.048 4.640 -0.000 0.000 0.238 120 D C 1.109 177.413 176.300 0.007 0.000 1.020 120 D CA -0.326 53.678 54.000 0.006 0.000 1.010 120 D CB 0.463 41.267 40.800 0.006 0.000 1.342 120 D HN 0.070 nan 8.370 nan 0.000 0.530 121 I N -1.560 119.014 120.570 0.007 0.000 2.335 121 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 121 I C 1.155 177.276 176.117 0.007 0.000 1.129 121 I CA 1.416 62.720 61.300 0.007 0.000 1.402 121 I CB -1.406 36.598 38.000 0.006 0.000 1.069 121 I HN 0.327 nan 8.210 nan 0.000 0.424 122 E N 2.266 122.470 120.200 0.006 0.000 2.058 122 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 122 E C 2.474 179.078 176.600 0.006 0.000 0.997 122 E CA 2.109 58.513 56.400 0.006 0.000 0.801 122 E CB -0.588 29.115 29.700 0.005 0.000 0.746 122 E HN 0.656 nan 8.360 nan 0.000 0.450 123 A N 0.645 123.469 122.820 0.007 0.000 1.865 123 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 123 A C 2.249 179.838 177.584 0.008 0.000 1.191 123 A CA 2.019 54.060 52.037 0.007 0.000 0.623 123 A CB -0.619 18.386 19.000 0.007 0.000 0.826 123 A HN 0.193 nan 8.150 nan 0.000 0.444 124 M N -0.835 118.770 119.600 0.009 0.000 2.108 124 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 124 M C 2.266 178.572 176.300 0.010 0.000 1.066 124 M CA 2.037 57.344 55.300 0.010 0.000 1.107 124 M CB -0.865 31.742 32.600 0.011 0.000 1.356 124 M HN 0.456 nan 8.290 nan 0.000 0.406 125 T N -0.195 114.364 114.554 0.009 0.000 2.708 125 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 125 T C 1.861 176.566 174.700 0.008 0.000 1.037 125 T CA 1.316 63.421 62.100 0.008 0.000 1.146 125 T CB -0.314 68.558 68.868 0.007 0.000 0.865 125 T HN 0.368 nan 8.240 nan 0.000 0.435 126 R N 0.676 121.180 120.500 0.008 0.000 2.092 126 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 126 R C 2.666 178.971 176.300 0.008 0.000 1.119 126 R CA 1.246 57.350 56.100 0.007 0.000 0.970 126 R CB -0.259 30.044 30.300 0.006 0.000 0.864 126 R HN 0.259 nan 8.270 nan 0.000 0.440 127 S N 0.810 116.515 115.700 0.009 0.000 2.387 127 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 127 S C 1.814 176.421 174.600 0.010 0.000 1.035 127 S CA 1.362 59.568 58.200 0.010 0.000 1.014 127 S CB -0.147 63.060 63.200 0.011 0.000 0.836 127 S HN 0.336 nan 8.310 nan 0.000 0.466 128 I N 1.137 121.714 120.570 0.011 0.000 2.500 128 I HA -0.086 4.084 4.170 -0.000 0.000 0.252 128 I C 2.343 178.466 176.117 0.010 0.000 1.142 128 I CA 0.845 62.152 61.300 0.011 0.000 1.451 128 I CB -0.375 37.632 38.000 0.012 0.000 1.093 128 I HN 0.304 nan 8.210 nan 0.000 0.430 129 E N 1.124 121.329 120.200 0.008 0.000 2.118 129 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 129 E C 2.283 178.887 176.600 0.007 0.000 0.992 129 E CA 1.275 57.680 56.400 0.007 0.000 0.804 129 E CB -0.295 29.409 29.700 0.007 0.000 0.741 129 E HN 0.582 nan 8.360 nan 0.000 0.458 130 G N 0.981 109.786 108.800 0.008 0.000 2.471 130 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 130 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 130 G C 1.740 176.644 174.900 0.008 0.000 1.125 130 G CA 1.361 46.466 45.100 0.007 0.000 0.775 130 G HN 0.389 nan 8.290 nan 0.000 0.548 131 T N -1.370 113.189 114.554 0.009 0.000 2.896 131 T HA 0.300 4.650 4.350 -0.000 0.000 0.263 131 T C 2.564 177.269 174.700 0.009 0.000 1.050 131 T CA 1.518 63.623 62.100 0.009 0.000 1.140 131 T CB -0.223 68.652 68.868 0.011 0.000 0.877 131 T HN 0.236 nan 8.240 nan 0.000 0.457 132 A N 2.218 125.043 122.820 0.008 0.000 1.873 132 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 132 A C 2.582 180.170 177.584 0.007 0.000 1.186 132 A CA 1.189 53.230 52.037 0.008 0.000 0.616 132 A CB -0.641 18.363 19.000 0.007 0.000 0.823 132 A HN 0.551 nan 8.150 nan 0.000 0.442 133 R N 0.014 120.517 120.500 0.006 0.000 2.193 133 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 133 R C 1.888 178.191 176.300 0.005 0.000 1.110 133 R CA 1.367 57.471 56.100 0.005 0.000 0.988 133 R CB -0.269 30.034 30.300 0.005 0.000 0.871 133 R HN 0.464 nan 8.270 nan 0.000 0.458 134 S N 0.285 115.988 115.700 0.006 0.000 2.528 134 S HA 0.118 4.588 4.470 -0.000 0.000 0.219 134 S C 1.535 176.138 174.600 0.006 0.000 0.985 134 S CA 0.557 58.760 58.200 0.006 0.000 0.914 134 S CB 0.263 63.467 63.200 0.006 0.000 0.776 134 S HN 0.251 nan 8.310 nan 0.000 0.526 135 M N 0.188 119.792 119.600 0.006 0.000 2.382 135 M HA 0.244 4.724 4.480 -0.000 0.000 0.247 135 M C 1.287 177.590 176.300 0.006 0.000 1.104 135 M CA 0.252 55.556 55.300 0.006 0.000 1.030 135 M CB 0.478 33.083 32.600 0.007 0.000 1.424 135 M HN 0.371 nan 8.290 nan 0.000 0.486 136 G N 2.060 110.863 108.800 0.005 0.000 2.147 136 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 136 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 136 G C -0.202 174.701 174.900 0.005 0.000 1.005 136 G CA -0.248 44.855 45.100 0.005 0.000 0.713 136 G HN 0.410 nan 8.290 nan 0.000 0.515 137 L N 0.976 122.202 121.223 0.005 0.000 2.262 137 L HA 0.509 4.849 4.340 -0.000 0.000 0.288 137 L C 0.863 177.736 176.870 0.005 0.000 1.035 137 L CA -1.131 53.712 54.840 0.005 0.000 0.820 137 L CB 1.505 43.568 42.059 0.006 0.000 1.204 137 L HN -0.041 nan 8.230 nan 0.000 0.424 138 V N 4.052 123.969 119.914 0.005 0.000 3.003 138 V HA 0.240 4.360 4.120 -0.000 0.000 0.305 138 V C 0.274 176.370 176.094 0.004 0.000 1.078 138 V CA -0.448 61.855 62.300 0.004 0.000 1.083 138 V CB 1.974 33.799 31.823 0.004 0.000 1.039 138 V HN 0.425 nan 8.190 nan 0.000 0.481 139 V N 3.388 123.305 119.914 0.004 0.000 2.443 139 V HA 0.385 4.505 4.120 -0.000 0.000 0.293 139 V C -0.344 175.753 176.094 0.004 0.000 1.021 139 V CA -0.679 61.623 62.300 0.004 0.000 0.848 139 V CB 1.716 33.542 31.823 0.005 0.000 0.998 139 V HN 0.983 nan 8.190 nan 0.000 0.424 140 E N 2.680 122.882 120.200 0.004 0.000 2.134 140 E HA 0.412 4.762 4.350 -0.000 0.000 0.278 140 E C -0.674 175.928 176.600 0.003 0.000 0.959 140 E CA -0.598 55.804 56.400 0.003 0.000 0.783 140 E CB 2.249 31.950 29.700 0.003 0.000 1.095 140 E HN 0.624 nan 8.360 nan 0.000 0.399 141 D N 0.000 120.402 120.400 0.003 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.002 54.000 0.003 0.000 0.868 141 D CB 0.000 40.802 40.800 0.003 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683