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 2wwq_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 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 K N 0.243 120.643 120.400 0.001 0.000 3.383 2 K HA 0.368 4.688 4.320 -0.000 0.000 0.164 2 K C 0.751 177.351 176.600 0.000 0.000 1.145 2 K CA 0.729 57.016 56.287 -0.000 0.000 1.507 2 K CB -0.459 32.040 32.500 -0.002 0.000 2.086 2 K HN 0.904 nan 8.250 nan 0.000 0.502 3 K N -1.581 118.819 120.400 -0.001 0.000 1.200 3 K HA -0.217 4.103 4.320 -0.000 0.000 0.773 3 K C -1.179 175.420 176.600 -0.002 0.000 2.023 3 K CA 0.849 57.136 56.287 -0.000 0.000 1.213 3 K CB -1.023 31.478 32.500 0.003 0.000 2.254 3 K HN 0.249 nan 8.250 nan 0.000 0.392 4 V N 0.627 120.540 119.914 -0.002 0.000 3.175 4 V HA 0.484 4.603 4.120 -0.000 0.000 0.264 4 V C -1.999 174.095 176.094 -0.001 0.000 1.816 4 V CA 0.492 62.789 62.300 -0.004 0.000 0.989 4 V CB 1.865 33.681 31.823 -0.011 0.000 1.332 4 V HN 0.963 nan 8.190 nan 0.000 0.466 5 Q N 3.154 122.954 119.800 -0.000 0.000 2.874 5 Q HA 0.816 5.156 4.340 -0.000 0.000 0.303 5 Q C -0.578 175.425 176.000 0.006 0.000 0.876 5 Q CA -0.237 55.569 55.803 0.005 0.000 0.765 5 Q CB 1.579 30.328 28.738 0.017 0.000 1.478 5 Q HN 1.574 nan 8.270 nan 0.000 0.434 6 A N 0.437 123.263 122.820 0.010 0.000 3.293 6 A HA 0.488 4.808 4.320 -0.000 0.000 0.163 6 A C -0.290 177.355 177.584 0.102 0.000 2.052 6 A CA 0.229 52.272 52.037 0.009 0.000 1.062 6 A CB -0.428 18.553 19.000 -0.032 0.000 1.908 6 A HN 1.157 nan 8.150 nan 0.000 0.790 7 Y N -1.226 119.019 120.300 -0.090 0.000 2.984 7 Y HA -0.112 4.437 4.550 -0.000 0.000 0.132 7 Y C 0.025 175.875 175.900 -0.083 0.000 1.924 7 Y CA -0.328 57.725 58.100 -0.078 0.000 0.976 7 Y CB -1.419 37.018 38.460 -0.039 0.000 1.560 7 Y HN 0.830 nan 8.280 nan 0.000 0.353 8 V N 1.052 120.917 119.914 -0.082 0.000 2.997 8 V HA 0.735 4.855 4.120 -0.000 0.000 0.311 8 V C -0.129 175.820 176.094 -0.243 0.000 1.066 8 V CA -0.825 61.362 62.300 -0.188 0.000 1.039 8 V CB 2.005 33.712 31.823 -0.194 0.000 1.081 8 V HN 0.400 nan 8.190 nan 0.000 0.467 9 K N 2.906 123.172 120.400 -0.223 0.000 2.468 9 K HA 0.834 5.154 4.320 -0.000 0.000 0.252 9 K C -1.655 174.857 176.600 -0.147 0.000 0.932 9 K CA -0.652 55.521 56.287 -0.190 0.000 0.794 9 K CB 2.113 34.490 32.500 -0.205 0.000 1.241 9 K HN 0.813 nan 8.250 nan 0.000 0.428 10 L N -1.562 119.588 121.223 -0.122 0.000 2.653 10 L HA 0.422 4.762 4.340 -0.000 0.000 0.257 10 L C -1.501 175.328 176.870 -0.068 0.000 0.969 10 L CA -0.859 53.920 54.840 -0.102 0.000 0.869 10 L CB 1.737 43.717 42.059 -0.132 0.000 1.439 10 L HN 0.522 nan 8.230 nan 0.000 0.414 11 Q N 1.329 121.102 119.800 -0.044 0.000 2.466 11 Q HA 0.685 5.025 4.340 -0.000 0.000 0.242 11 Q C -0.937 175.058 176.000 -0.008 0.000 1.046 11 Q CA -0.560 55.238 55.803 -0.008 0.000 0.841 11 Q CB 2.449 31.191 28.738 0.006 0.000 1.193 11 Q HN 0.604 nan 8.270 nan 0.000 0.508 12 V N 1.474 121.378 119.914 -0.018 0.000 2.667 12 V HA 0.791 4.910 4.120 -0.000 0.000 0.308 12 V C -0.107 176.065 176.094 0.130 0.000 1.048 12 V CA -0.569 61.729 62.300 -0.003 0.000 0.928 12 V CB 1.550 33.291 31.823 -0.137 0.000 1.004 12 V HN 0.864 nan 8.190 nan 0.000 0.444 13 A N 4.519 127.413 122.820 0.123 0.000 2.521 13 A HA 0.507 4.826 4.320 -0.000 0.000 0.237 13 A C 1.559 179.288 177.584 0.241 0.000 1.087 13 A CA 0.807 52.930 52.037 0.142 0.000 0.777 13 A CB -0.314 18.738 19.000 0.087 0.000 1.035 13 A HN 1.901 nan 8.150 nan 0.000 0.510 14 A N 1.033 123.934 122.820 0.136 0.000 1.821 14 A HA 0.272 4.592 4.320 -0.000 0.000 0.215 14 A C 1.651 179.233 177.584 -0.003 0.000 1.216 14 A CA 1.666 53.735 52.037 0.053 0.000 0.615 14 A CB -1.204 17.797 19.000 0.003 0.000 0.862 14 A HN 1.855 nan 8.150 nan 0.000 0.450 15 G N -0.955 107.843 108.800 -0.004 0.000 3.727 15 G HA2 0.504 4.464 3.960 -0.000 0.000 0.301 15 G HA3 0.504 4.464 3.960 -0.000 0.000 0.301 15 G C -0.561 174.351 174.900 0.020 0.000 1.128 15 G CA 0.154 45.242 45.100 -0.019 0.000 1.545 15 G HN 0.460 nan 8.290 nan 0.000 0.555 16 M N 1.154 120.792 119.600 0.064 0.000 2.389 16 M HA 0.632 5.112 4.480 -0.000 0.000 0.287 16 M C -1.501 174.843 176.300 0.073 0.000 1.063 16 M CA -0.423 54.909 55.300 0.054 0.000 0.913 16 M CB 1.172 33.798 32.600 0.043 0.000 1.883 16 M HN 1.004 nan 8.290 nan 0.000 0.508 17 A N 3.300 126.139 122.820 0.032 0.000 2.544 17 A HA 0.802 5.122 4.320 -0.000 0.000 0.291 17 A C 0.069 177.653 177.584 0.000 0.000 1.055 17 A CA 0.324 52.364 52.037 0.005 0.000 0.651 17 A CB 0.925 19.897 19.000 -0.047 0.000 1.296 17 A HN 1.573 nan 8.150 nan 0.000 0.431 18 N N -1.954 116.749 118.700 0.005 0.000 3.005 18 N HA -0.103 4.636 4.740 -0.000 0.000 0.170 18 N C -2.340 173.174 175.510 0.006 0.000 1.356 18 N CA 1.170 54.228 53.050 0.013 0.000 1.242 18 N CB -2.068 36.426 38.487 0.011 0.000 1.010 18 N HN 0.509 nan 8.380 nan 0.000 0.597 19 P HA 0.031 nan 4.420 nan 0.000 0.264 19 P C 0.765 178.061 177.300 -0.008 0.000 1.179 19 P CA 0.599 63.698 63.100 -0.002 0.000 0.763 19 P CB 0.712 32.411 31.700 -0.002 0.000 0.806 20 S N 4.134 119.828 115.700 -0.010 0.000 2.338 20 S HA -0.053 4.417 4.470 -0.000 0.000 0.218 20 S C -0.761 173.826 174.600 -0.021 0.000 1.032 20 S CA 1.583 59.773 58.200 -0.016 0.000 0.999 20 S CB -1.592 61.599 63.200 -0.014 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 1.850 64.938 63.100 -0.020 0.000 0.902 21 P CB -0.951 30.740 31.700 -0.015 0.000 0.789 22 P HA -0.087 nan 4.420 nan 0.000 0.213 22 P C 1.162 178.441 177.300 -0.035 0.000 1.170 22 P CA 1.244 64.329 63.100 -0.024 0.000 0.893 22 P CB -0.260 31.431 31.700 -0.015 0.000 0.784 23 V N -2.211 117.685 119.914 -0.030 0.000 6.292 23 V HA 0.463 4.582 4.120 -0.000 0.000 0.171 23 V C 1.808 177.873 176.094 -0.047 0.000 1.422 23 V CA 0.358 62.635 62.300 -0.039 0.000 1.121 23 V CB -0.924 30.896 31.823 -0.005 0.000 2.044 23 V HN 0.334 nan 8.190 nan 0.000 0.328 24 G N 1.125 109.902 108.800 -0.037 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 -0.895 173.965 174.900 -0.067 0.000 1.225 24 G CA 1.165 46.239 45.100 -0.044 0.000 0.973 24 G HN 0.519 nan 8.290 nan 0.000 0.551 25 P HA -0.090 nan 4.420 nan 0.000 0.218 25 P C 2.228 179.480 177.300 -0.079 0.000 1.150 25 P CA 3.186 66.249 63.100 -0.061 0.000 0.841 25 P CB -0.422 31.251 31.700 -0.046 0.000 0.784 26 A N 0.232 123.001 122.820 -0.085 0.000 1.852 26 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 26 A C 2.093 179.597 177.584 -0.134 0.000 1.215 26 A CA 2.599 54.575 52.037 -0.102 0.000 0.641 26 A CB -1.795 17.140 19.000 -0.108 0.000 0.838 26 A HN 0.343 nan 8.150 nan 0.000 0.450 27 L N -3.111 118.005 121.223 -0.179 0.000 2.529 27 L HA 0.368 4.707 4.340 -0.000 0.000 0.223 27 L C 2.110 178.852 176.870 -0.214 0.000 1.113 27 L CA 0.989 55.687 54.840 -0.236 0.000 0.861 27 L CB -0.865 40.971 42.059 -0.371 0.000 1.012 27 L HN 0.276 nan 8.230 nan 0.000 0.461 28 G N 0.580 109.282 108.800 -0.163 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 1.434 176.271 174.900 -0.105 0.000 1.130 28 G CA 0.904 45.927 45.100 -0.129 0.000 0.760 28 G HN 0.568 nan 8.290 nan 0.000 0.557 29 Q N -0.265 119.477 119.800 -0.096 0.000 2.050 29 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 29 Q C 2.735 178.689 176.000 -0.077 0.000 0.980 29 Q CA 1.250 57.009 55.803 -0.074 0.000 0.840 29 Q CB -0.214 28.484 28.738 -0.067 0.000 0.898 29 Q HN 0.368 nan 8.270 nan 0.000 0.424 30 Q N -0.571 119.168 119.800 -0.102 0.000 2.234 30 Q HA -0.094 4.246 4.340 -0.000 0.000 0.206 30 Q C 1.229 177.173 176.000 -0.092 0.000 0.980 30 Q CA 1.433 57.178 55.803 -0.098 0.000 0.869 30 Q CB -0.091 28.568 28.738 -0.133 0.000 0.912 30 Q HN 0.628 nan 8.270 nan 0.000 0.436 31 G N -0.488 108.247 108.800 -0.108 0.000 2.141 31 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.164 31 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.164 31 G C -0.038 174.790 174.900 -0.122 0.000 1.009 31 G CA 0.034 45.084 45.100 -0.083 0.000 0.677 31 G HN 0.156 nan 8.290 nan 0.000 0.508 32 V N 0.419 120.191 119.914 -0.237 0.000 2.881 32 V HA 0.266 4.385 4.120 -0.000 0.000 0.303 32 V C 0.866 176.799 176.094 -0.269 0.000 1.070 32 V CA -0.333 61.702 62.300 -0.442 0.000 1.074 32 V CB 1.249 32.620 31.823 -0.754 0.000 1.012 32 V HN 0.404 nan 8.190 nan 0.000 0.482 33 N N 3.721 122.317 118.700 -0.174 0.000 2.521 33 N HA 0.208 4.948 4.740 -0.000 0.000 0.236 33 N C 0.838 176.400 175.510 0.087 0.000 1.067 33 N CA -0.632 52.463 53.050 0.075 0.000 0.939 33 N CB 0.718 39.380 38.487 0.291 0.000 1.201 33 N HN 0.521 nan 8.380 nan 0.000 0.511 34 I N 1.591 122.171 120.570 0.017 0.000 2.065 34 I HA -0.361 3.809 4.170 -0.000 0.000 0.236 34 I C 2.487 178.684 176.117 0.133 0.000 1.028 34 I CA 1.741 63.075 61.300 0.056 0.000 1.299 34 I CB -0.818 37.194 38.000 0.021 0.000 1.015 34 I HN 0.589 nan 8.210 nan 0.000 0.396 35 M N 0.900 120.562 119.600 0.104 0.000 2.151 35 M HA -0.275 4.205 4.480 -0.000 0.000 0.256 35 M C 2.293 178.678 176.300 0.140 0.000 1.072 35 M CA 2.075 57.435 55.300 0.099 0.000 1.090 35 M CB -0.837 31.810 32.600 0.078 0.000 1.294 35 M HN 0.322 nan 8.290 nan 0.000 0.415 36 E N -1.080 119.242 120.200 0.204 0.000 2.049 36 E HA -0.267 4.083 4.350 -0.000 0.000 0.198 36 E C 2.037 178.815 176.600 0.298 0.000 1.007 36 E CA 2.089 58.633 56.400 0.238 0.000 0.809 36 E CB -0.563 29.312 29.700 0.290 0.000 0.749 36 E HN 0.573 nan 8.360 nan 0.000 0.450 37 F N 1.502 121.631 119.950 0.299 0.000 2.126 37 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 37 F C 2.621 178.468 175.800 0.079 0.000 1.096 37 F CA 1.579 59.691 58.000 0.186 0.000 1.255 37 F CB -1.046 38.016 39.000 0.103 0.000 0.997 37 F HN 0.242 nan 8.300 nan 0.000 0.479 38 C N 1.723 120.983 119.300 -0.066 0.000 2.367 38 C HA -0.244 4.216 4.460 -0.000 0.000 0.276 38 C C 2.928 177.853 174.990 -0.109 0.000 1.195 38 C CA 1.815 60.745 59.018 -0.147 0.000 1.756 38 C CB -1.193 26.539 27.740 -0.014 0.000 2.046 38 C HN 0.425 nan 8.230 nan 0.000 0.453 39 K N 0.691 121.079 120.400 -0.021 0.000 2.062 39 K HA 0.038 4.358 4.320 -0.000 0.000 0.205 39 K C 2.324 178.934 176.600 0.017 0.000 1.051 39 K CA 1.510 57.797 56.287 0.001 0.000 0.941 39 K CB -1.036 31.480 32.500 0.028 0.000 0.719 39 K HN 0.625 nan 8.250 nan 0.000 0.440 40 A N 1.200 124.060 122.820 0.066 0.000 1.865 40 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 40 A C 2.140 179.880 177.584 0.260 0.000 1.191 40 A CA 1.471 53.627 52.037 0.199 0.000 0.623 40 A CB -0.797 18.414 19.000 0.351 0.000 0.826 40 A HN 0.275 nan 8.150 nan 0.000 0.444 41 F N 1.661 121.500 119.950 -0.185 0.000 2.014 41 F HA -0.201 4.326 4.527 -0.000 0.000 0.295 41 F C 2.006 177.764 175.800 -0.071 0.000 1.145 41 F CA 2.180 60.053 58.000 -0.211 0.000 1.178 41 F CB -0.556 37.830 39.000 -1.023 0.000 0.972 41 F HN 0.231 nan 8.300 nan 0.000 0.476 42 N N 0.883 119.451 118.700 -0.220 0.000 2.417 42 N HA -0.187 4.553 4.740 -0.000 0.000 0.187 42 N C 1.830 177.233 175.510 -0.179 0.000 1.027 42 N CA 1.068 53.972 53.050 -0.244 0.000 0.891 42 N CB -0.598 37.838 38.487 -0.085 0.000 0.956 42 N HN 0.478 nan 8.380 nan 0.000 0.442 43 A N 1.535 124.292 122.820 -0.104 0.000 1.855 43 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 43 A C 2.160 179.694 177.584 -0.083 0.000 1.191 43 A CA 1.275 53.277 52.037 -0.058 0.000 0.613 43 A CB -0.251 18.749 19.000 0.001 0.000 0.829 43 A HN 0.210 nan 8.150 nan 0.000 0.442 44 K N -0.444 119.898 120.400 -0.097 0.000 2.305 44 K HA -0.045 4.275 4.320 -0.000 0.000 0.199 44 K C 1.983 178.482 176.600 -0.169 0.000 1.047 44 K CA 1.302 57.527 56.287 -0.104 0.000 0.976 44 K CB -0.228 32.231 32.500 -0.068 0.000 0.765 44 K HN 0.710 nan 8.250 nan 0.000 0.474 45 T N -0.337 114.031 114.554 -0.309 0.000 2.977 45 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 45 T C 1.294 175.886 174.700 -0.181 0.000 1.105 45 T CA 1.110 63.006 62.100 -0.341 0.000 1.116 45 T CB -0.139 68.380 68.868 -0.582 0.000 0.878 45 T HN 0.051 nan 8.240 nan 0.000 0.509 46 D N 1.560 121.877 120.400 -0.139 0.000 2.117 46 D HA -0.047 4.593 4.640 -0.000 0.000 0.198 46 D C 2.424 178.685 176.300 -0.065 0.000 0.982 46 D CA 1.363 55.312 54.000 -0.085 0.000 0.828 46 D CB -0.230 40.530 40.800 -0.067 0.000 0.967 46 D HN 0.447 nan 8.370 nan 0.000 0.464 47 S N 0.641 116.302 115.700 -0.065 0.000 2.355 47 S HA -0.050 4.419 4.470 -0.000 0.000 0.222 47 S C 1.346 175.920 174.600 -0.043 0.000 1.031 47 S CA 0.014 58.187 58.200 -0.047 0.000 0.993 47 S CB 0.195 63.370 63.200 -0.043 0.000 0.859 47 S HN 0.243 nan 8.310 nan 0.000 0.453 48 I N 2.351 122.887 120.570 -0.056 0.000 2.938 48 I HA -0.002 4.168 4.170 -0.000 0.000 0.285 48 I C -0.090 176.005 176.117 -0.036 0.000 1.182 48 I CA -0.534 60.741 61.300 -0.042 0.000 1.388 48 I CB 0.492 38.463 38.000 -0.048 0.000 1.390 48 I HN 0.106 nan 8.210 nan 0.000 0.600 49 E N 6.086 126.275 120.200 -0.017 0.000 2.868 49 E HA -0.091 4.259 4.350 -0.000 0.000 0.246 49 E C -0.595 175.997 176.600 -0.014 0.000 0.962 49 E CA 0.669 57.062 56.400 -0.010 0.000 0.955 49 E CB -0.070 29.632 29.700 0.003 0.000 0.903 49 E HN 0.362 nan 8.360 nan 0.000 0.524 50 K N 0.568 120.957 120.400 -0.017 0.000 2.218 50 K HA 0.315 4.635 4.320 -0.000 0.000 0.276 50 K C 1.080 177.679 176.600 -0.002 0.000 1.022 50 K CA 0.312 56.588 56.287 -0.017 0.000 0.946 50 K CB 0.998 33.485 32.500 -0.021 0.000 1.000 50 K HN 0.683 nan 8.250 nan 0.000 0.468 51 G N 1.721 110.524 108.800 0.005 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 -0.088 174.824 174.900 0.022 0.000 0.979 51 G CA -0.280 44.828 45.100 0.013 0.000 0.641 51 G HN 0.439 nan 8.290 nan 0.000 0.530 52 L N 2.240 123.478 121.223 0.026 0.000 2.287 52 L HA 0.422 4.762 4.340 -0.000 0.000 0.287 52 L C -1.860 175.044 176.870 0.057 0.000 1.022 52 L CA -2.215 52.646 54.840 0.035 0.000 0.814 52 L CB 1.758 43.834 42.059 0.029 0.000 1.217 52 L HN -0.067 nan 8.230 nan 0.000 0.420 53 P HA 0.036 nan 4.420 nan 0.000 0.264 53 P C -0.758 176.601 177.300 0.098 0.000 1.229 53 P CA 0.048 63.196 63.100 0.081 0.000 0.780 53 P CB 1.148 32.881 31.700 0.055 0.000 0.808 54 I N 6.889 127.552 120.570 0.155 0.000 2.378 54 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 54 I C -2.491 173.747 176.117 0.201 0.000 0.992 54 I CA -3.529 57.876 61.300 0.175 0.000 1.154 54 I CB 2.354 40.475 38.000 0.201 0.000 1.315 54 I HN 0.135 nan 8.210 nan 0.000 0.448 55 P HA 0.111 nan 4.420 nan 0.000 0.282 55 P C -0.759 176.624 177.300 0.138 0.000 1.274 55 P CA 0.003 63.161 63.100 0.096 0.000 0.770 55 P CB 1.766 33.500 31.700 0.056 0.000 0.867 56 V N 5.311 125.295 119.914 0.118 0.000 2.628 56 V HA 0.367 4.487 4.120 -0.000 0.000 0.306 56 V C -0.648 175.495 176.094 0.081 0.000 1.045 56 V CA -0.865 61.551 62.300 0.192 0.000 0.905 56 V CB 2.307 34.311 31.823 0.302 0.000 0.997 56 V HN 0.215 nan 8.190 nan 0.000 0.436 57 V N 8.096 128.090 119.914 0.133 0.000 2.334 57 V HA 0.487 4.607 4.120 -0.000 0.000 0.281 57 V C 0.049 176.230 176.094 0.144 0.000 1.016 57 V CA -0.379 61.952 62.300 0.052 0.000 0.832 57 V CB 1.232 33.075 31.823 0.033 0.000 0.999 57 V HN 0.697 nan 8.190 nan 0.000 0.439 58 I N 3.784 124.358 120.570 0.006 0.000 2.385 58 I HA 0.403 4.573 4.170 -0.000 0.000 0.294 58 I C 0.382 176.564 176.117 0.109 0.000 0.988 58 I CA 0.012 61.329 61.300 0.029 0.000 1.265 58 I CB 1.832 39.633 38.000 -0.331 0.000 1.388 58 I HN 0.562 nan 8.210 nan 0.000 0.480 59 T N 6.277 120.909 114.554 0.131 0.000 2.833 59 T HA 0.504 4.854 4.350 -0.000 0.000 0.297 59 T C -0.592 173.935 174.700 -0.290 0.000 1.015 59 T CA -0.448 61.661 62.100 0.014 0.000 0.963 59 T CB 0.568 69.386 68.868 -0.084 0.000 0.955 59 T HN 0.240 nan 8.240 nan 0.000 0.449 60 V N 6.468 126.235 119.914 -0.246 0.000 2.644 60 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 60 V C -0.561 175.338 176.094 -0.325 0.000 1.053 60 V CA -0.594 61.535 62.300 -0.285 0.000 0.987 60 V CB 0.844 32.585 31.823 -0.137 0.000 1.006 60 V HN 0.802 nan 8.190 nan 0.000 0.472 61 Y N 1.046 121.398 120.300 0.086 0.000 2.618 61 Y HA 0.616 5.166 4.550 -0.000 0.000 0.326 61 Y C 1.379 177.304 175.900 0.042 0.000 1.168 61 Y CA -0.520 57.609 58.100 0.048 0.000 1.269 61 Y CB 0.758 39.245 38.460 0.045 0.000 1.388 61 Y HN 0.550 nan 8.280 nan 0.000 0.528 62 A N -0.308 122.641 122.820 0.215 0.000 2.019 62 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 62 A C 1.766 179.419 177.584 0.116 0.000 1.164 62 A CA 1.889 53.997 52.037 0.118 0.000 0.644 62 A CB -0.689 18.360 19.000 0.081 0.000 0.805 62 A HN 0.859 nan 8.150 nan 0.000 0.449 63 D N -0.826 119.669 120.400 0.158 0.000 2.378 63 D HA -0.137 4.502 4.640 -0.000 0.000 0.222 63 D C 0.788 177.175 176.300 0.146 0.000 0.980 63 D CA 0.721 54.803 54.000 0.137 0.000 0.907 63 D CB -0.093 40.795 40.800 0.148 0.000 0.899 63 D HN 0.477 nan 8.370 nan 0.000 0.527 64 R N -0.969 119.622 120.500 0.153 0.000 3.785 64 R HA -0.168 4.172 4.340 -0.000 0.000 0.476 64 R C 0.817 177.245 176.300 0.213 0.000 0.905 64 R CA 0.908 57.083 56.100 0.126 0.000 1.412 64 R CB -2.234 28.121 30.300 0.091 0.000 2.077 64 R HN 0.096 nan 8.270 nan 0.000 0.504 65 S N -0.111 115.753 115.700 0.273 0.000 2.633 65 S HA 0.642 5.112 4.470 -0.000 0.000 0.257 65 S C -0.154 174.691 174.600 0.408 0.000 1.265 65 S CA 0.053 58.461 58.200 0.346 0.000 0.980 65 S CB 0.506 63.864 63.200 0.265 0.000 1.017 65 S HN 0.292 nan 8.310 nan 0.000 0.577 66 F N -1.534 118.446 119.950 0.051 0.000 2.770 66 F HA 0.639 5.166 4.527 -0.000 0.000 0.313 66 F C -0.748 175.121 175.800 0.116 0.000 1.154 66 F CA -0.744 57.193 58.000 -0.105 0.000 0.923 66 F CB 0.968 39.892 39.000 -0.125 0.000 1.301 66 F HN 0.643 nan 8.300 nan 0.000 0.449 67 T N -0.275 114.388 114.554 0.182 0.000 2.896 67 T HA 0.891 5.241 4.350 -0.000 0.000 0.297 67 T C -1.362 173.598 174.700 0.435 0.000 1.108 67 T CA -0.723 61.523 62.100 0.242 0.000 1.004 67 T CB 2.350 71.317 68.868 0.166 0.000 1.159 67 T HN 1.366 nan 8.240 nan 0.000 0.499 68 F N -0.245 119.810 119.950 0.174 0.000 2.608 68 F HA 0.720 5.247 4.527 -0.000 0.000 0.309 68 F C -1.027 174.894 175.800 0.202 0.000 1.103 68 F CA -1.825 56.300 58.000 0.209 0.000 0.954 68 F CB 1.143 40.326 39.000 0.306 0.000 1.267 68 F HN 0.587 nan 8.300 nan 0.000 0.444 69 V N -0.191 119.874 119.914 0.252 0.000 2.334 69 V HA 0.609 4.729 4.120 -0.000 0.000 0.281 69 V C -0.110 176.124 176.094 0.233 0.000 1.016 69 V CA -0.397 61.994 62.300 0.151 0.000 0.832 69 V CB 0.629 32.526 31.823 0.125 0.000 0.999 69 V HN 1.098 nan 8.190 nan 0.000 0.439 70 T N 5.386 120.074 114.554 0.224 0.000 2.727 70 T HA 0.386 4.736 4.350 -0.000 0.000 0.295 70 T C 0.273 175.068 174.700 0.159 0.000 0.915 70 T CA -0.063 62.198 62.100 0.268 0.000 1.066 70 T CB 0.006 69.030 68.868 0.260 0.000 0.891 70 T HN 0.916 nan 8.240 nan 0.000 0.516 71 K N 2.560 123.052 120.400 0.154 0.000 2.772 71 K HA 0.470 4.790 4.320 -0.000 0.000 0.312 71 K C 0.444 177.098 176.600 0.089 0.000 0.981 71 K CA -0.804 55.545 56.287 0.102 0.000 1.289 71 K CB 0.127 32.681 32.500 0.090 0.000 1.516 71 K HN 0.512 nan 8.250 nan 0.000 0.674 72 T N 2.239 116.834 114.554 0.069 0.000 2.895 72 T HA 0.324 4.674 4.350 -0.000 0.000 0.283 72 T C -2.611 172.124 174.700 0.059 0.000 1.014 72 T CA -2.582 59.552 62.100 0.057 0.000 1.037 72 T CB 1.074 69.966 68.868 0.041 0.000 1.006 72 T HN 0.196 nan 8.240 nan 0.000 0.468 73 P HA 0.183 nan 4.420 nan 0.000 0.267 73 P C -2.688 174.636 177.300 0.039 0.000 1.200 73 P CA -1.109 62.023 63.100 0.053 0.000 0.772 73 P CB -0.744 30.984 31.700 0.047 0.000 0.855 74 P HA -0.098 nan 4.420 nan 0.000 0.266 74 P C 0.869 178.181 177.300 0.021 0.000 1.186 74 P CA 0.558 63.673 63.100 0.025 0.000 0.767 74 P CB 0.106 31.818 31.700 0.021 0.000 0.820 75 A N 3.575 126.405 122.820 0.017 0.000 1.933 75 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 75 A C 2.131 179.723 177.584 0.012 0.000 1.175 75 A CA 2.065 54.111 52.037 0.014 0.000 0.628 75 A CB -1.602 17.405 19.000 0.012 0.000 0.814 75 A HN 0.557 nan 8.150 nan 0.000 0.444 76 A N -0.377 122.450 122.820 0.011 0.000 1.883 76 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 76 A C 2.245 179.835 177.584 0.011 0.000 1.186 76 A CA 2.008 54.051 52.037 0.009 0.000 0.624 76 A CB -1.073 17.931 19.000 0.008 0.000 0.822 76 A HN 0.433 nan 8.150 nan 0.000 0.444 77 V N 0.207 120.130 119.914 0.014 0.000 2.295 77 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 77 V C 2.572 178.675 176.094 0.015 0.000 1.049 77 V CA 1.991 64.301 62.300 0.016 0.000 1.024 77 V CB -0.894 30.942 31.823 0.021 0.000 0.648 77 V HN 0.570 nan 8.190 nan 0.000 0.447 78 L N -0.689 120.543 121.223 0.016 0.000 2.079 78 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 78 L C 2.410 179.287 176.870 0.012 0.000 1.081 78 L CA 1.489 56.338 54.840 0.015 0.000 0.752 78 L CB -0.560 41.508 42.059 0.016 0.000 0.896 78 L HN 0.322 nan 8.230 nan 0.000 0.433 79 L N -0.573 120.656 121.223 0.010 0.000 2.093 79 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 79 L C 2.616 179.491 176.870 0.008 0.000 1.085 79 L CA 1.190 56.035 54.840 0.008 0.000 0.755 79 L CB -0.446 41.618 42.059 0.008 0.000 0.904 79 L HN 0.221 nan 8.230 nan 0.000 0.435 80 K N 0.379 120.784 120.400 0.008 0.000 2.057 80 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 80 K C 2.127 178.731 176.600 0.008 0.000 1.049 80 K CA 1.355 57.647 56.287 0.008 0.000 0.931 80 K CB -0.048 32.457 32.500 0.008 0.000 0.714 80 K HN 0.307 nan 8.250 nan 0.000 0.440 81 K N 0.581 120.986 120.400 0.009 0.000 2.001 81 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 81 K C 2.335 178.939 176.600 0.007 0.000 1.048 81 K CA 1.246 57.538 56.287 0.008 0.000 0.932 81 K CB -0.250 32.256 32.500 0.010 0.000 0.715 81 K HN 0.091 nan 8.250 nan 0.000 0.437 82 A N 1.748 124.572 122.820 0.007 0.000 1.917 82 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 82 A C 2.374 179.961 177.584 0.005 0.000 1.182 82 A CA 2.129 54.170 52.037 0.006 0.000 0.633 82 A CB -0.783 18.221 19.000 0.007 0.000 0.819 82 A HN 0.377 nan 8.150 nan 0.000 0.448 83 A N -2.100 120.723 122.820 0.005 0.000 2.119 83 A HA 0.371 4.690 4.320 -0.000 0.000 0.216 83 A C 1.995 179.581 177.584 0.004 0.000 1.152 83 A CA 1.375 53.414 52.037 0.005 0.000 0.708 83 A CB -0.975 18.028 19.000 0.005 0.000 0.805 83 A HN 2.012 nan 8.150 nan 0.000 0.460 84 G N -0.437 108.366 108.800 0.005 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 0.270 175.172 174.900 0.004 0.000 0.991 84 G CA 0.507 45.609 45.100 0.004 0.000 0.689 84 G HN 1.306 nan 8.290 nan 0.000 0.522 85 I N -4.039 116.533 120.570 0.005 0.000 3.062 85 I HA 0.759 4.929 4.170 -0.000 0.000 0.318 85 I C 1.117 177.237 176.117 0.005 0.000 1.026 85 I CA -1.234 60.069 61.300 0.004 0.000 1.096 85 I CB 1.059 39.062 38.000 0.004 0.000 1.348 85 I HN -0.108 nan 8.210 nan 0.000 0.543 86 K N 0.567 120.970 120.400 0.004 0.000 2.329 86 K HA 0.233 4.553 4.320 -0.000 0.000 0.198 86 K C 0.710 177.313 176.600 0.005 0.000 1.085 86 K CA 0.318 56.608 56.287 0.005 0.000 0.961 86 K CB 0.522 33.025 32.500 0.004 0.000 0.971 86 K HN 0.698 nan 8.250 nan 0.000 0.502 87 S N -0.897 114.805 115.700 0.004 0.000 2.740 87 S HA 0.570 5.040 4.470 -0.000 0.000 0.300 87 S C 0.157 174.759 174.600 0.003 0.000 1.147 87 S CA -0.639 57.563 58.200 0.003 0.000 0.871 87 S CB 1.289 64.491 63.200 0.002 0.000 1.173 87 S HN 0.241 nan 8.310 nan 0.000 0.510 88 G N 0.988 109.789 108.800 0.002 0.000 2.467 88 G HA2 0.264 4.224 3.960 -0.000 0.000 0.243 88 G HA3 0.264 4.224 3.960 -0.000 0.000 0.243 88 G C 0.788 175.689 174.900 0.002 0.000 1.521 88 G CA 0.507 45.608 45.100 0.002 0.000 1.055 88 G HN 1.259 nan 8.290 nan 0.000 0.553 89 S N -2.500 113.201 115.700 0.001 0.000 2.666 89 S HA 0.414 4.884 4.470 -0.000 0.000 0.239 89 S C 1.731 176.331 174.600 0.001 0.000 1.031 89 S CA 0.809 59.010 58.200 0.001 0.000 1.015 89 S CB 0.569 63.770 63.200 0.001 0.000 0.981 89 S HN 2.206 nan 8.310 nan 0.000 0.547 90 G N 2.343 111.143 108.800 0.000 0.000 4.236 90 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.222 90 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.222 90 G C 0.106 175.006 174.900 -0.000 0.000 1.354 90 G CA 0.681 45.781 45.100 -0.000 0.000 0.966 90 G HN 0.558 nan 8.290 nan 0.000 0.624 91 K N 2.409 122.809 120.400 -0.000 0.000 2.602 91 K HA 0.538 4.858 4.320 -0.000 0.000 0.201 91 K C -2.507 174.093 176.600 0.000 0.000 1.070 91 K CA -1.868 54.419 56.287 -0.000 0.000 1.026 91 K CB 1.522 34.022 32.500 -0.000 0.000 1.534 91 K HN 0.292 nan 8.250 nan 0.000 0.560 92 P HA -0.061 nan 4.420 nan 0.000 0.267 92 P C -0.063 177.237 177.300 0.001 0.000 1.195 92 P CA 0.538 63.639 63.100 0.001 0.000 0.773 92 P CB 0.401 32.101 31.700 0.001 0.000 0.837 93 N N -1.024 117.676 118.700 0.001 0.000 2.292 93 N HA -0.321 4.419 4.740 -0.000 0.000 0.219 93 N C 1.243 176.753 175.510 0.001 0.000 1.011 93 N CA 1.734 54.785 53.050 0.001 0.000 2.776 93 N CB -1.149 37.339 38.487 0.001 0.000 0.819 93 N HN 0.467 nan 8.380 nan 0.000 0.457 94 K N 1.457 121.857 120.400 0.001 0.000 2.031 94 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 94 K C -0.186 176.415 176.600 0.001 0.000 1.049 94 K CA 1.652 57.940 56.287 0.001 0.000 0.939 94 K CB 0.139 32.639 32.500 0.000 0.000 0.717 94 K HN 0.218 nan 8.250 nan 0.000 0.438 95 D N 0.599 121.000 120.400 0.001 0.000 2.593 95 D HA 0.105 4.745 4.640 -0.000 0.000 0.251 95 D C -1.630 174.671 176.300 0.001 0.000 1.140 95 D CA -0.770 53.230 54.000 0.001 0.000 0.855 95 D CB 1.115 41.915 40.800 0.001 0.000 1.267 95 D HN 0.125 nan 8.370 nan 0.000 0.532 96 K N 1.990 122.390 120.400 0.001 0.000 2.234 96 K HA 0.372 4.692 4.320 -0.000 0.000 0.282 96 K C 0.679 177.280 176.600 0.002 0.000 1.039 96 K CA -0.758 55.530 56.287 0.002 0.000 0.928 96 K CB 1.847 34.348 32.500 0.002 0.000 1.039 96 K HN 0.241 nan 8.250 nan 0.000 0.470 97 V N -0.368 119.547 119.914 0.002 0.000 3.471 97 V HA 0.336 4.456 4.120 -0.000 0.000 0.258 97 V C 0.671 176.767 176.094 0.002 0.000 1.192 97 V CA 0.669 62.970 62.300 0.002 0.000 1.116 97 V CB -0.166 31.659 31.823 0.002 0.000 0.792 97 V HN 0.891 nan 8.190 nan 0.000 0.459 98 G N 0.561 109.363 108.800 0.002 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 -1.701 173.201 174.900 0.003 0.000 1.415 98 G CA -0.532 44.570 45.100 0.003 0.000 0.785 98 G HN 0.408 nan 8.290 nan 0.000 0.483 99 K N -0.622 119.780 120.400 0.003 0.000 2.508 99 K HA 0.760 5.079 4.320 -0.000 0.000 0.260 99 K C -1.720 174.882 176.600 0.003 0.000 0.949 99 K CA -0.825 55.463 56.287 0.003 0.000 0.834 99 K CB 2.200 34.701 32.500 0.003 0.000 1.365 99 K HN 0.528 nan 8.250 nan 0.000 0.437 100 I N 1.420 121.993 120.570 0.004 0.000 2.569 100 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 100 I C -0.027 176.092 176.117 0.004 0.000 1.088 100 I CA -0.909 60.394 61.300 0.004 0.000 1.047 100 I CB 2.509 40.511 38.000 0.005 0.000 1.237 100 I HN 0.842 nan 8.210 nan 0.000 0.421 101 S N 5.406 121.108 115.700 0.004 0.000 2.576 101 S HA 0.289 4.759 4.470 -0.000 0.000 0.276 101 S C 1.138 175.741 174.600 0.004 0.000 1.339 101 S CA -0.590 57.612 58.200 0.003 0.000 1.039 101 S CB 1.364 64.566 63.200 0.003 0.000 0.902 101 S HN 0.588 nan 8.310 nan 0.000 0.516 102 R N 1.469 121.971 120.500 0.004 0.000 2.159 102 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 102 R C 2.348 178.650 176.300 0.004 0.000 1.131 102 R CA 1.420 57.522 56.100 0.004 0.000 0.982 102 R CB -1.453 28.849 30.300 0.003 0.000 0.868 102 R HN 0.884 nan 8.270 nan 0.000 0.453 103 A N 0.930 123.752 122.820 0.004 0.000 1.898 103 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 103 A C 2.119 179.706 177.584 0.004 0.000 1.181 103 A CA 0.967 53.006 52.037 0.004 0.000 0.620 103 A CB -0.308 18.694 19.000 0.003 0.000 0.819 103 A HN 0.327 nan 8.150 nan 0.000 0.442 104 Q N -0.243 119.559 119.800 0.005 0.000 2.061 104 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 104 Q C 2.077 178.081 176.000 0.006 0.000 0.984 104 Q CA 1.512 57.318 55.803 0.005 0.000 0.846 104 Q CB -0.408 28.333 28.738 0.005 0.000 0.902 104 Q HN 0.671 nan 8.270 nan 0.000 0.421 105 L N 0.590 121.816 121.223 0.006 0.000 2.079 105 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 105 L C 2.449 179.323 176.870 0.007 0.000 1.081 105 L CA 1.374 56.217 54.840 0.006 0.000 0.752 105 L CB -0.517 41.545 42.059 0.006 0.000 0.896 105 L HN 0.332 nan 8.230 nan 0.000 0.433 106 Q N -0.198 119.605 119.800 0.006 0.000 2.119 106 Q HA -0.207 4.133 4.340 -0.000 0.000 0.201 106 Q C 2.070 178.074 176.000 0.007 0.000 0.972 106 Q CA 1.396 57.203 55.803 0.006 0.000 0.847 106 Q CB -0.070 28.671 28.738 0.005 0.000 0.903 106 Q HN 0.591 nan 8.270 nan 0.000 0.433 107 E N 0.594 120.798 120.200 0.007 0.000 2.072 107 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 107 E C 1.970 178.575 176.600 0.009 0.000 0.985 107 E CA 0.831 57.235 56.400 0.007 0.000 0.801 107 E CB -0.033 29.671 29.700 0.006 0.000 0.750 107 E HN 0.368 nan 8.360 nan 0.000 0.452 108 I N 1.173 121.748 120.570 0.009 0.000 2.315 108 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 108 I C 2.503 178.626 176.117 0.011 0.000 1.117 108 I CA 0.721 62.027 61.300 0.011 0.000 1.404 108 I CB -0.265 37.741 38.000 0.010 0.000 1.071 108 I HN 0.056 nan 8.210 nan 0.000 0.419 109 A N 0.227 123.053 122.820 0.010 0.000 2.015 109 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 109 A C 2.241 179.832 177.584 0.011 0.000 1.163 109 A CA 1.522 53.566 52.037 0.010 0.000 0.646 109 A CB -0.422 18.583 19.000 0.009 0.000 0.806 109 A HN 0.388 nan 8.150 nan 0.000 0.448 110 Q N -0.403 119.404 119.800 0.010 0.000 2.187 110 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 110 Q C 1.835 177.842 176.000 0.012 0.000 0.957 110 Q CA 2.230 58.039 55.803 0.010 0.000 0.857 110 Q CB -0.608 28.136 28.738 0.008 0.000 0.929 110 Q HN 0.531 nan 8.270 nan 0.000 0.453 111 T N 0.480 115.042 114.554 0.013 0.000 2.851 111 T HA -0.003 4.347 4.350 -0.000 0.000 0.262 111 T C 1.275 175.987 174.700 0.019 0.000 1.043 111 T CA 0.975 63.084 62.100 0.015 0.000 1.140 111 T CB 0.041 68.919 68.868 0.016 0.000 0.872 111 T HN 0.146 nan 8.240 nan 0.000 0.446 112 K N 1.513 121.924 120.400 0.018 0.000 2.365 112 K HA 0.322 4.641 4.320 -0.000 0.000 0.197 112 K C 2.469 179.081 176.600 0.020 0.000 1.042 112 K CA 0.577 56.876 56.287 0.021 0.000 0.987 112 K CB -0.588 31.923 32.500 0.019 0.000 0.779 112 K HN 0.314 nan 8.250 nan 0.000 0.484 113 A N 2.122 124.952 122.820 0.017 0.000 1.954 113 A HA -0.301 4.018 4.320 -0.000 0.000 0.222 113 A C 2.433 180.028 177.584 0.018 0.000 1.199 113 A CA 2.602 54.649 52.037 0.016 0.000 0.657 113 A CB -0.781 18.227 19.000 0.014 0.000 0.823 113 A HN 0.336 nan 8.150 nan 0.000 0.463 114 A N -0.864 121.969 122.820 0.021 0.000 1.940 114 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 114 A C 1.686 179.286 177.584 0.027 0.000 1.176 114 A CA 1.901 53.952 52.037 0.024 0.000 0.631 114 A CB -0.431 18.585 19.000 0.026 0.000 0.814 114 A HN 0.560 nan 8.150 nan 0.000 0.446 115 D N -1.101 119.317 120.400 0.029 0.000 2.360 115 D HA 0.169 4.809 4.640 -0.000 0.000 0.210 115 D C 0.443 176.758 176.300 0.025 0.000 1.047 115 D CA 0.212 54.231 54.000 0.031 0.000 0.854 115 D CB 0.104 40.924 40.800 0.034 0.000 0.936 115 D HN 0.477 nan 8.370 nan 0.000 0.514 116 M N -0.295 119.317 119.600 0.021 0.000 2.342 116 M HA 0.125 4.605 4.480 -0.000 0.000 0.332 116 M C 1.491 177.801 176.300 0.017 0.000 1.166 116 M CA -0.130 55.180 55.300 0.018 0.000 1.086 116 M CB 1.850 34.459 32.600 0.015 0.000 1.541 116 M HN -0.352 nan 8.290 nan 0.000 0.462 117 T N 0.932 115.495 114.554 0.015 0.000 3.067 117 T HA 0.107 4.457 4.350 -0.000 0.000 0.257 117 T C 0.925 175.632 174.700 0.012 0.000 1.105 117 T CA 0.406 62.514 62.100 0.014 0.000 1.104 117 T CB -0.236 68.640 68.868 0.014 0.000 0.925 117 T HN 0.911 nan 8.240 nan 0.000 0.498 118 G N 0.879 109.686 108.800 0.011 0.000 2.164 118 G HA2 0.203 4.163 3.960 -0.000 0.000 0.259 118 G HA3 0.203 4.163 3.960 -0.000 0.000 0.259 118 G C 1.131 176.037 174.900 0.009 0.000 0.894 118 G CA 0.281 45.387 45.100 0.010 0.000 0.961 118 G HN 0.480 nan 8.290 nan 0.000 0.369 119 A N 2.677 125.502 122.820 0.008 0.000 1.897 119 A HA 0.175 4.494 4.320 -0.000 0.000 0.215 119 A C 1.250 178.839 177.584 0.007 0.000 1.181 119 A CA 1.769 53.810 52.037 0.008 0.000 0.620 119 A CB -0.142 18.863 19.000 0.007 0.000 0.821 119 A HN 0.820 nan 8.150 nan 0.000 0.443 120 D N -2.261 118.143 120.400 0.007 0.000 2.493 120 D HA 0.409 5.048 4.640 -0.000 0.000 0.239 120 D C 1.096 177.400 176.300 0.007 0.000 1.049 120 D CA -0.338 53.666 54.000 0.006 0.000 1.008 120 D CB 0.473 41.276 40.800 0.005 0.000 1.398 120 D HN 0.057 nan 8.370 nan 0.000 0.513 121 I N -1.518 119.055 120.570 0.006 0.000 2.264 121 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 121 I C 1.160 177.281 176.117 0.006 0.000 1.111 121 I CA 1.413 62.717 61.300 0.006 0.000 1.382 121 I CB -1.412 36.592 38.000 0.006 0.000 1.060 121 I HN 0.332 nan 8.210 nan 0.000 0.418 122 E N 2.272 122.475 120.200 0.005 0.000 2.058 122 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 122 E C 2.471 179.074 176.600 0.006 0.000 0.997 122 E CA 2.107 58.510 56.400 0.005 0.000 0.801 122 E CB -0.591 29.111 29.700 0.005 0.000 0.746 122 E HN 0.658 nan 8.360 nan 0.000 0.450 123 A N 0.666 123.489 122.820 0.006 0.000 1.865 123 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 123 A C 2.253 179.841 177.584 0.007 0.000 1.191 123 A CA 2.049 54.090 52.037 0.006 0.000 0.623 123 A CB -0.631 18.373 19.000 0.007 0.000 0.826 123 A HN 0.194 nan 8.150 nan 0.000 0.444 124 M N -0.845 118.760 119.600 0.008 0.000 2.108 124 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 124 M C 2.269 178.574 176.300 0.008 0.000 1.066 124 M CA 2.057 57.362 55.300 0.009 0.000 1.107 124 M CB -0.881 31.724 32.600 0.009 0.000 1.356 124 M HN 0.457 nan 8.290 nan 0.000 0.406 125 T N -0.184 114.375 114.554 0.007 0.000 2.720 125 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 125 T C 1.847 176.550 174.700 0.006 0.000 1.037 125 T CA 1.345 63.449 62.100 0.007 0.000 1.144 125 T CB -0.325 68.547 68.868 0.006 0.000 0.864 125 T HN 0.373 nan 8.240 nan 0.000 0.444 126 R N 0.715 121.219 120.500 0.006 0.000 2.092 126 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 126 R C 2.631 178.934 176.300 0.006 0.000 1.119 126 R CA 1.303 57.407 56.100 0.005 0.000 0.970 126 R CB -0.282 30.021 30.300 0.005 0.000 0.864 126 R HN 0.257 nan 8.270 nan 0.000 0.440 127 S N 0.819 116.522 115.700 0.006 0.000 2.387 127 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 127 S C 1.818 176.422 174.600 0.007 0.000 1.035 127 S CA 1.382 59.586 58.200 0.007 0.000 1.014 127 S CB -0.148 63.057 63.200 0.008 0.000 0.836 127 S HN 0.343 nan 8.310 nan 0.000 0.466 128 I N 1.092 121.667 120.570 0.007 0.000 2.584 128 I HA -0.076 4.094 4.170 -0.000 0.000 0.255 128 I C 2.335 178.456 176.117 0.006 0.000 1.145 128 I CA 0.820 62.124 61.300 0.007 0.000 1.462 128 I CB -0.366 37.639 38.000 0.008 0.000 1.102 128 I HN 0.289 nan 8.210 nan 0.000 0.433 129 E N 1.146 121.349 120.200 0.006 0.000 2.160 129 E HA -0.183 4.166 4.350 -0.000 0.000 0.195 129 E C 2.274 178.876 176.600 0.004 0.000 0.991 129 E CA 1.268 57.671 56.400 0.005 0.000 0.810 129 E CB -0.289 29.414 29.700 0.004 0.000 0.742 129 E HN 0.588 nan 8.360 nan 0.000 0.466 130 G N 1.002 109.805 108.800 0.004 0.000 2.443 130 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 130 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 130 G C 1.757 176.659 174.900 0.004 0.000 1.131 130 G CA 1.369 46.472 45.100 0.004 0.000 0.775 130 G HN 0.392 nan 8.290 nan 0.000 0.547 131 T N -1.363 113.193 114.554 0.004 0.000 2.896 131 T HA 0.304 4.654 4.350 -0.000 0.000 0.263 131 T C 2.564 177.267 174.700 0.004 0.000 1.050 131 T CA 1.499 63.602 62.100 0.004 0.000 1.140 131 T CB -0.224 68.648 68.868 0.006 0.000 0.877 131 T HN 0.243 nan 8.240 nan 0.000 0.457 132 A N 2.294 125.117 122.820 0.004 0.000 1.873 132 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 132 A C 2.585 180.171 177.584 0.003 0.000 1.186 132 A CA 1.227 53.266 52.037 0.004 0.000 0.616 132 A CB -0.650 18.353 19.000 0.004 0.000 0.823 132 A HN 0.546 nan 8.150 nan 0.000 0.442 133 R N -0.013 120.489 120.500 0.003 0.000 2.193 133 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 133 R C 1.975 178.276 176.300 0.002 0.000 1.110 133 R CA 1.363 57.464 56.100 0.003 0.000 0.988 133 R CB -0.273 30.029 30.300 0.002 0.000 0.871 133 R HN 0.472 nan 8.270 nan 0.000 0.458 134 S N 0.368 116.070 115.700 0.002 0.000 2.501 134 S HA 0.101 4.571 4.470 -0.000 0.000 0.220 134 S C 1.571 176.172 174.600 0.002 0.000 0.997 134 S CA 0.619 58.820 58.200 0.002 0.000 0.919 134 S CB 0.236 63.437 63.200 0.002 0.000 0.778 134 S HN 0.249 nan 8.310 nan 0.000 0.523 135 M N 0.301 119.902 119.600 0.002 0.000 2.428 135 M HA 0.236 4.716 4.480 -0.000 0.000 0.239 135 M C 1.283 177.584 176.300 0.002 0.000 1.121 135 M CA 0.244 55.545 55.300 0.002 0.000 1.019 135 M CB 0.416 33.018 32.600 0.003 0.000 1.485 135 M HN 0.380 nan 8.290 nan 0.000 0.484 136 G N 1.985 110.786 108.800 0.002 0.000 2.147 136 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 136 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 136 G C -0.197 174.704 174.900 0.002 0.000 1.005 136 G CA -0.244 44.857 45.100 0.002 0.000 0.713 136 G HN 0.417 nan 8.290 nan 0.000 0.515 137 L N 0.976 122.201 121.223 0.003 0.000 2.262 137 L HA 0.499 4.839 4.340 -0.000 0.000 0.288 137 L C 0.882 177.754 176.870 0.003 0.000 1.035 137 L CA -1.128 53.714 54.840 0.003 0.000 0.820 137 L CB 1.484 43.546 42.059 0.004 0.000 1.204 137 L HN -0.040 nan 8.230 nan 0.000 0.424 138 V N 4.034 123.950 119.914 0.003 0.000 3.051 138 V HA 0.214 4.334 4.120 -0.000 0.000 0.306 138 V C 0.286 176.381 176.094 0.003 0.000 1.083 138 V CA -0.422 61.880 62.300 0.003 0.000 1.104 138 V CB 1.950 33.775 31.823 0.002 0.000 1.027 138 V HN 0.426 nan 8.190 nan 0.000 0.483 139 V N 3.416 123.332 119.914 0.003 0.000 2.447 139 V HA 0.362 4.482 4.120 -0.000 0.000 0.292 139 V C -0.290 175.806 176.094 0.003 0.000 1.021 139 V CA -0.698 61.604 62.300 0.003 0.000 0.850 139 V CB 1.642 33.467 31.823 0.003 0.000 1.005 139 V HN 0.984 nan 8.190 nan 0.000 0.426 140 E N 3.415 123.617 120.200 0.003 0.000 2.174 140 E HA 0.306 4.656 4.350 -0.000 0.000 0.282 140 E C -0.120 176.481 176.600 0.003 0.000 0.992 140 E CA -0.624 55.778 56.400 0.002 0.000 0.803 140 E CB 1.409 31.110 29.700 0.002 0.000 1.090 140 E HN 0.586 nan 8.360 nan 0.000 0.396 141 D N 0.000 120.401 120.400 0.002 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 40.801 40.800 0.002 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683