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 2okv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKAVVQRVTR ASVTVGGEQI SAIGRGICVL LGISLEDTQK ELEHMVRKIL DATA SEQUENCE NLRVFEDESG KHWSKSVMDK QYEILCVSQF TLQCVLKGNK PDFHLAMPTE DATA SEQUENCE QAEGFYNSFL EQLRKTYRPE LIKDGKFGAY MQVHIQNDGP VTIELESPAP 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 2.111 122.496 120.400 -0.025 0.000 2.328 2 K HA 0.960 5.283 4.320 0.006 0.000 0.246 2 K C -1.327 175.264 176.600 -0.014 0.000 0.955 2 K CA -0.911 55.369 56.287 -0.012 0.000 0.817 2 K CB 2.494 34.982 32.500 -0.019 0.000 1.208 2 K HN 0.650 nan 8.250 nan 0.000 0.432 3 A N 1.341 124.164 122.820 0.004 0.000 2.486 3 A HA 0.568 4.891 4.320 0.006 0.000 0.300 3 A C -1.299 176.293 177.584 0.012 0.000 1.048 3 A CA -0.668 51.377 52.037 0.013 0.000 0.696 3 A CB 1.532 20.562 19.000 0.049 0.000 1.278 3 A HN 0.347 nan 8.150 nan 0.000 0.405 4 V N 2.326 122.245 119.914 0.009 0.000 2.370 4 V HA 0.478 4.602 4.120 0.006 0.000 0.283 4 V C -0.418 175.691 176.094 0.026 0.000 1.023 4 V CA -0.439 61.866 62.300 0.007 0.000 0.857 4 V CB 1.444 33.263 31.823 -0.007 0.000 0.985 4 V HN 0.659 nan 8.190 nan 0.000 0.443 5 V N 5.726 125.655 119.914 0.026 0.000 2.384 5 V HA 0.467 4.591 4.120 0.006 0.000 0.287 5 V C -0.262 175.848 176.094 0.027 0.000 1.020 5 V CA -0.549 61.776 62.300 0.041 0.000 0.850 5 V CB 1.612 33.461 31.823 0.044 0.000 0.987 5 V HN 0.912 nan 8.190 nan 0.000 0.436 6 Q N 3.472 123.296 119.800 0.041 0.000 2.333 6 Q HA 0.498 4.842 4.340 0.006 0.000 0.267 6 Q C -0.378 175.648 176.000 0.044 0.000 1.012 6 Q CA -0.704 55.118 55.803 0.032 0.000 0.824 6 Q CB 2.779 31.536 28.738 0.033 0.000 1.290 6 Q HN 0.639 nan 8.270 nan 0.000 0.449 7 R N 1.977 122.487 120.500 0.015 0.000 2.389 7 R HA 0.331 4.675 4.340 0.006 0.000 0.295 7 R C -0.578 175.763 176.300 0.068 0.000 1.075 7 R CA -0.188 55.920 56.100 0.013 0.000 1.005 7 R CB 0.465 30.701 30.300 -0.108 0.000 0.987 7 R HN 0.490 nan 8.270 nan 0.000 0.452 8 V N 1.222 121.210 119.914 0.124 0.000 2.769 8 V HA 0.382 4.506 4.120 0.006 0.000 0.312 8 V C 0.855 176.989 176.094 0.068 0.000 1.061 8 V CA -0.221 62.130 62.300 0.085 0.000 0.931 8 V CB 1.646 33.513 31.823 0.075 0.000 1.010 8 V HN 0.943 nan 8.190 nan 0.000 0.433 9 T N 0.606 115.179 114.554 0.031 0.000 3.014 9 T HA 0.238 4.592 4.350 0.006 0.000 0.263 9 T C 0.669 175.351 174.700 -0.031 0.000 1.078 9 T CA 0.825 62.919 62.100 -0.010 0.000 1.135 9 T CB -0.165 68.698 68.868 -0.008 0.000 0.895 9 T HN 1.098 nan 8.240 nan 0.000 0.480 10 R N -0.646 119.852 120.500 -0.002 0.000 2.712 10 R HA 0.767 5.111 4.340 0.006 0.000 0.272 10 R C -2.019 174.297 176.300 0.027 0.000 1.032 10 R CA -0.973 55.126 56.100 -0.002 0.000 0.874 10 R CB 0.952 31.244 30.300 -0.013 0.000 1.256 10 R HN 0.203 nan 8.270 nan 0.000 0.468 11 A N 0.513 123.352 122.820 0.032 0.000 2.605 11 A HA 0.772 5.096 4.320 0.006 0.000 0.294 11 A C -1.292 176.323 177.584 0.051 0.000 1.062 11 A CA -0.161 51.910 52.037 0.058 0.000 0.682 11 A CB 1.861 20.902 19.000 0.068 0.000 1.278 11 A HN 1.259 nan 8.150 nan 0.000 0.410 12 S N -0.680 115.067 115.700 0.078 0.000 2.588 12 S HA 0.786 5.260 4.470 0.006 0.000 0.269 12 S C -1.432 173.235 174.600 0.111 0.000 1.157 12 S CA -0.684 57.549 58.200 0.055 0.000 0.824 12 S CB 1.318 64.502 63.200 -0.027 0.000 1.126 12 S HN 1.500 nan 8.310 nan 0.000 0.464 13 V N 1.437 121.399 119.914 0.079 0.000 2.540 13 V HA 0.706 4.830 4.120 0.006 0.000 0.302 13 V C -0.340 175.792 176.094 0.063 0.000 1.035 13 V CA -0.266 62.089 62.300 0.091 0.000 0.873 13 V CB 1.828 33.692 31.823 0.068 0.000 0.992 13 V HN 1.063 nan 8.190 nan 0.000 0.428 14 T N 3.856 118.460 114.554 0.084 0.000 2.885 14 T HA 0.651 5.004 4.350 0.006 0.000 0.285 14 T C -0.717 173.980 174.700 -0.006 0.000 1.019 14 T CA -0.421 61.700 62.100 0.036 0.000 1.010 14 T CB 1.885 70.795 68.868 0.069 0.000 1.022 14 T HN 0.340 nan 8.240 nan 0.000 0.466 15 V N 2.406 122.308 119.914 -0.019 0.000 2.380 15 V HA 0.590 4.714 4.120 0.006 0.000 0.286 15 V C 0.919 176.988 176.094 -0.042 0.000 1.015 15 V CA -0.215 62.059 62.300 -0.042 0.000 0.834 15 V CB 0.913 32.732 31.823 -0.006 0.000 1.009 15 V HN 1.232 nan 8.190 nan 0.000 0.428 16 G N 3.668 112.422 108.800 -0.077 0.000 2.198 16 G HA2 0.021 3.985 3.960 0.006 0.000 0.260 16 G HA3 0.021 3.985 3.960 0.006 0.000 0.260 16 G C 1.179 176.060 174.900 -0.032 0.000 1.025 16 G CA 0.816 45.885 45.100 -0.051 0.000 0.769 16 G HN 2.238 nan 8.290 nan 0.000 0.507 17 G N -0.959 107.822 108.800 -0.031 0.000 2.217 17 G HA2 -0.220 3.744 3.960 0.006 0.000 0.246 17 G HA3 -0.220 3.744 3.960 0.006 0.000 0.246 17 G C 0.201 175.089 174.900 -0.020 0.000 0.990 17 G CA 1.155 46.245 45.100 -0.018 0.000 0.627 17 G HN 1.703 nan 8.290 nan 0.000 0.522 18 E N 1.095 121.286 120.200 -0.016 0.000 2.223 18 E HA 0.447 4.801 4.350 0.006 0.000 0.282 18 E C 0.421 177.013 176.600 -0.014 0.000 1.046 18 E CA -0.465 55.927 56.400 -0.013 0.000 0.857 18 E CB 0.286 29.983 29.700 -0.004 0.000 1.055 18 E HN 0.425 nan 8.360 nan 0.000 0.409 19 Q N 5.389 125.175 119.800 -0.022 0.000 2.286 19 Q HA 0.040 4.384 4.340 0.006 0.000 0.267 19 Q C 0.412 176.408 176.000 -0.006 0.000 1.028 19 Q CA -0.363 55.425 55.803 -0.025 0.000 0.901 19 Q CB 0.655 29.367 28.738 -0.044 0.000 1.183 19 Q HN 0.714 nan 8.270 nan 0.000 0.392 20 I N 1.653 122.228 120.570 0.008 0.000 2.556 20 I HA 0.026 4.200 4.170 0.006 0.000 0.251 20 I C 0.784 176.917 176.117 0.027 0.000 1.105 20 I CA 0.871 62.185 61.300 0.023 0.000 1.436 20 I CB -0.756 37.267 38.000 0.038 0.000 1.139 20 I HN 0.692 nan 8.210 nan 0.000 0.438 21 S N -0.280 115.437 115.700 0.027 0.000 2.588 21 S HA 0.857 5.331 4.470 0.006 0.000 0.269 21 S C -0.945 173.668 174.600 0.021 0.000 1.157 21 S CA -0.443 57.775 58.200 0.029 0.000 0.824 21 S CB 2.673 65.903 63.200 0.051 0.000 1.126 21 S HN 0.341 nan 8.310 nan 0.000 0.464 22 A N 0.749 123.580 122.820 0.017 0.000 2.566 22 A HA 0.802 5.126 4.320 0.006 0.000 0.297 22 A C -0.890 176.701 177.584 0.012 0.000 1.059 22 A CA -0.792 51.251 52.037 0.009 0.000 0.691 22 A CB 0.848 19.840 19.000 -0.013 0.000 1.282 22 A HN 1.824 nan 8.150 nan 0.000 0.401 23 I N -0.413 120.166 120.570 0.015 0.000 2.892 23 I HA 0.954 5.127 4.170 0.006 0.000 0.306 23 I C 0.533 176.641 176.117 -0.015 0.000 1.078 23 I CA -0.697 60.608 61.300 0.008 0.000 1.032 23 I CB 2.053 40.073 38.000 0.034 0.000 1.229 23 I HN 0.706 nan 8.210 nan 0.000 0.435 24 G N 2.613 111.387 108.800 -0.043 0.000 3.137 24 G HA2 0.376 4.340 3.960 0.006 0.000 0.163 24 G HA3 0.376 4.340 3.960 0.006 0.000 0.163 24 G C -0.131 174.689 174.900 -0.132 0.000 1.602 24 G CA -0.940 44.110 45.100 -0.084 0.000 1.067 24 G HN 0.661 nan 8.290 nan 0.000 0.568 25 R N 0.208 120.537 120.500 -0.284 0.000 2.570 25 R HA 0.438 4.782 4.340 0.006 0.000 0.277 25 R C 0.539 176.592 176.300 -0.412 0.000 1.039 25 R CA 1.130 56.950 56.100 -0.465 0.000 1.065 25 R CB 0.414 30.116 30.300 -0.996 0.000 0.964 25 R HN 0.814 nan 8.270 nan 0.000 0.428 26 G N 2.012 110.775 108.800 -0.061 0.000 2.553 26 G HA2 0.116 4.079 3.960 0.006 0.000 0.106 26 G HA3 0.116 4.079 3.960 0.006 0.000 0.106 26 G C -1.508 173.656 174.900 0.440 0.000 1.126 26 G CA -0.765 44.485 45.100 0.250 0.000 1.075 26 G HN 0.476 nan 8.290 nan 0.000 0.472 27 I N 0.069 120.830 120.570 0.319 0.000 2.656 27 I HA 0.549 4.723 4.170 0.006 0.000 0.292 27 I C -0.857 175.366 176.117 0.178 0.000 1.144 27 I CA -0.739 60.713 61.300 0.255 0.000 1.038 27 I CB 2.131 40.308 38.000 0.295 0.000 1.244 27 I HN 0.757 nan 8.210 nan 0.000 0.420 28 C N 7.717 127.098 119.300 0.135 0.000 2.281 28 C HA 0.738 5.202 4.460 0.006 0.000 0.325 28 C C -0.455 174.601 174.990 0.111 0.000 1.282 28 C CA -0.267 58.821 59.018 0.117 0.000 1.640 28 C CB 0.253 28.046 27.740 0.088 0.000 2.288 28 C HN 0.477 nan 8.230 nan 0.000 0.507 29 V N 8.140 128.134 119.914 0.133 0.000 2.384 29 V HA 0.398 4.521 4.120 0.006 0.000 0.287 29 V C -0.110 176.050 176.094 0.110 0.000 1.020 29 V CA -0.327 62.052 62.300 0.131 0.000 0.850 29 V CB 1.410 33.347 31.823 0.189 0.000 0.987 29 V HN 0.757 nan 8.190 nan 0.000 0.436 30 L N 5.801 127.060 121.223 0.061 0.000 2.257 30 L HA 0.498 4.841 4.340 0.006 0.000 0.290 30 L C -0.362 176.512 176.870 0.008 0.000 1.044 30 L CA -0.158 54.696 54.840 0.022 0.000 0.810 30 L CB 1.233 43.283 42.059 -0.016 0.000 1.193 30 L HN 0.421 nan 8.230 nan 0.000 0.425 31 L N 3.463 124.687 121.223 0.001 0.000 2.298 31 L HA 0.563 4.907 4.340 0.006 0.000 0.284 31 L C 0.136 176.969 176.870 -0.062 0.000 1.013 31 L CA -0.226 54.592 54.840 -0.037 0.000 0.824 31 L CB 1.530 43.560 42.059 -0.048 0.000 1.221 31 L HN 0.677 nan 8.230 nan 0.000 0.418 32 G N 6.328 115.088 108.800 -0.067 0.000 2.428 32 G HA2 0.499 4.463 3.960 0.006 0.000 0.320 32 G HA3 0.499 4.463 3.960 0.006 0.000 0.320 32 G C -0.507 174.345 174.900 -0.080 0.000 1.098 32 G CA -0.400 44.665 45.100 -0.058 0.000 0.984 32 G HN 0.568 nan 8.290 nan 0.000 0.444 33 I N 2.507 123.020 120.570 -0.095 0.000 2.331 33 I HA 0.275 4.449 4.170 0.006 0.000 0.292 33 I C 0.847 176.861 176.117 -0.172 0.000 0.998 33 I CA -0.379 60.794 61.300 -0.212 0.000 1.267 33 I CB 1.748 39.559 38.000 -0.315 0.000 1.386 33 I HN 0.490 nan 8.210 nan 0.000 0.476 34 S N 5.983 121.569 115.700 -0.191 0.000 2.654 34 S HA 0.420 4.893 4.470 0.006 0.000 0.283 34 S C 1.089 175.605 174.600 -0.140 0.000 1.180 34 S CA -0.740 57.386 58.200 -0.124 0.000 1.021 34 S CB 1.391 64.538 63.200 -0.088 0.000 1.018 34 S HN 0.687 nan 8.310 nan 0.000 0.532 35 L N 0.949 122.125 121.223 -0.078 0.000 2.051 35 L HA -0.142 4.201 4.340 0.006 0.000 0.214 35 L C 2.603 179.452 176.870 -0.035 0.000 1.076 35 L CA 1.771 56.584 54.840 -0.046 0.000 0.758 35 L CB -0.341 41.713 42.059 -0.008 0.000 0.890 35 L HN 0.839 nan 8.230 nan 0.000 0.433 36 E N -0.742 119.438 120.200 -0.034 0.000 2.502 36 E HA -0.053 4.301 4.350 0.006 0.000 0.194 36 E C -0.128 176.469 176.600 -0.005 0.000 1.062 36 E CA -0.236 56.158 56.400 -0.010 0.000 0.867 36 E CB 0.184 29.881 29.700 -0.003 0.000 0.888 36 E HN 0.414 nan 8.360 nan 0.000 0.510 37 D N 0.674 121.042 120.400 -0.054 0.000 2.443 37 D HA 0.054 4.698 4.640 0.006 0.000 0.239 37 D C 0.074 176.475 176.300 0.169 0.000 1.136 37 D CA 0.785 54.767 54.000 -0.030 0.000 0.879 37 D CB 1.480 42.105 40.800 -0.292 0.000 1.195 37 D HN -0.112 nan 8.370 nan 0.000 0.443 38 T N 0.434 115.158 114.554 0.284 0.000 2.716 38 T HA 0.099 4.453 4.350 0.006 0.000 0.286 38 T C 0.846 175.712 174.700 0.276 0.000 1.052 38 T CA -0.441 61.825 62.100 0.276 0.000 1.024 38 T CB 1.628 70.569 68.868 0.122 0.000 1.349 38 T HN 0.185 nan 8.240 nan 0.000 0.525 39 Q N 1.054 120.925 119.800 0.119 0.000 2.135 39 Q HA -0.036 4.307 4.340 0.006 0.000 0.204 39 Q C 2.038 178.087 176.000 0.081 0.000 0.981 39 Q CA 2.128 57.953 55.803 0.037 0.000 0.856 39 Q CB -0.156 28.583 28.738 0.002 0.000 0.902 39 Q HN 0.570 nan 8.270 nan 0.000 0.425 40 K N -0.161 120.277 120.400 0.064 0.000 2.032 40 K HA -0.209 4.115 4.320 0.006 0.000 0.209 40 K C 1.740 178.342 176.600 0.003 0.000 1.048 40 K CA 1.765 58.055 56.287 0.005 0.000 0.927 40 K CB -0.062 32.377 32.500 -0.101 0.000 0.712 40 K HN 0.329 nan 8.250 nan 0.000 0.441 41 E N 0.936 121.172 120.200 0.060 0.000 2.106 41 E HA -0.213 4.141 4.350 0.006 0.000 0.192 41 E C 2.271 179.045 176.600 0.289 0.000 0.984 41 E CA 0.854 57.332 56.400 0.130 0.000 0.806 41 E CB -0.413 29.367 29.700 0.134 0.000 0.750 41 E HN 0.385 nan 8.360 nan 0.000 0.458 42 L N 1.497 122.940 121.223 0.365 0.000 1.971 42 L HA -0.252 4.092 4.340 0.006 0.000 0.215 42 L C 2.363 179.408 176.870 0.291 0.000 1.072 42 L CA 1.823 56.910 54.840 0.412 0.000 0.758 42 L CB -0.146 41.992 42.059 0.133 0.000 0.889 42 L HN 0.057 nan 8.230 nan 0.000 0.433 43 E N -1.269 119.050 120.200 0.200 0.000 2.077 43 E HA -0.255 4.099 4.350 0.006 0.000 0.193 43 E C 2.031 178.750 176.600 0.198 0.000 0.989 43 E CA 1.411 57.903 56.400 0.155 0.000 0.800 43 E CB -0.159 29.627 29.700 0.144 0.000 0.746 43 E HN 0.613 nan 8.360 nan 0.000 0.452 44 H N -0.167 118.958 119.070 0.091 0.000 2.357 44 H HA -0.089 4.471 4.556 0.007 0.000 0.301 44 H C 1.848 177.242 175.328 0.109 0.000 1.082 44 H CA 1.487 57.585 56.048 0.084 0.000 1.342 44 H CB -0.119 29.690 29.762 0.079 0.000 1.389 44 H HN 0.074 nan 8.280 nan 0.000 0.511 45 M N -0.046 119.735 119.600 0.303 0.000 2.132 45 M HA -0.102 4.382 4.480 0.006 0.000 0.263 45 M C 2.019 178.482 176.300 0.272 0.000 1.065 45 M CA 1.016 56.495 55.300 0.297 0.000 1.122 45 M CB -0.387 32.442 32.600 0.382 0.000 1.365 45 M HN 0.078 nan 8.290 nan 0.000 0.411 46 V N 0.462 120.504 119.914 0.213 0.000 2.252 46 V HA -0.347 3.777 4.120 0.006 0.000 0.249 46 V C 2.486 178.588 176.094 0.012 0.000 1.056 46 V CA 2.284 64.588 62.300 0.005 0.000 1.022 46 V CB -0.764 30.961 31.823 -0.163 0.000 0.641 46 V HN 0.483 nan 8.190 nan 0.000 0.445 47 R N -0.252 120.253 120.500 0.008 0.000 2.091 47 R HA -0.205 4.139 4.340 0.006 0.000 0.238 47 R C 2.427 178.725 176.300 -0.003 0.000 1.136 47 R CA 1.772 57.858 56.100 -0.024 0.000 0.959 47 R CB -0.315 29.945 30.300 -0.066 0.000 0.856 47 R HN 0.517 nan 8.270 nan 0.000 0.437 48 K N 0.248 120.669 120.400 0.036 0.000 2.057 48 K HA -0.091 4.233 4.320 0.006 0.000 0.206 48 K C 2.058 178.687 176.600 0.050 0.000 1.050 48 K CA 1.247 57.560 56.287 0.043 0.000 0.935 48 K CB -0.118 32.423 32.500 0.069 0.000 0.715 48 K HN 0.123 nan 8.250 nan 0.000 0.439 49 I N 1.003 121.621 120.570 0.080 0.000 2.179 49 I HA -0.287 3.887 4.170 0.006 0.000 0.242 49 I C 2.074 178.219 176.117 0.047 0.000 1.088 49 I CA 1.265 62.620 61.300 0.092 0.000 1.357 49 I CB -0.170 37.922 38.000 0.155 0.000 1.051 49 I HN 0.118 nan 8.210 nan 0.000 0.409 50 L N 0.262 121.483 121.223 -0.003 0.000 2.201 50 L HA -0.145 4.198 4.340 0.006 0.000 0.212 50 L C 1.670 178.493 176.870 -0.078 0.000 1.105 50 L CA 1.068 55.854 54.840 -0.089 0.000 0.775 50 L CB -0.452 41.526 42.059 -0.134 0.000 0.913 50 L HN 0.368 nan 8.230 nan 0.000 0.440 51 N N -0.432 118.250 118.700 -0.031 0.000 2.236 51 N HA 0.089 4.832 4.740 0.006 0.000 0.196 51 N C 0.507 176.027 175.510 0.018 0.000 1.114 51 N CA -0.026 53.014 53.050 -0.016 0.000 0.859 51 N CB 0.846 39.320 38.487 -0.022 0.000 0.982 51 N HN 0.220 nan 8.380 nan 0.000 0.493 52 L N 2.396 123.638 121.223 0.033 0.000 2.562 52 L HA 0.072 4.416 4.340 0.006 0.000 0.271 52 L C 0.053 176.968 176.870 0.074 0.000 1.167 52 L CA 0.196 55.059 54.840 0.039 0.000 0.917 52 L CB 0.253 42.333 42.059 0.035 0.000 1.187 52 L HN -0.134 nan 8.230 nan 0.000 0.482 53 R N 4.361 124.910 120.500 0.081 0.000 2.608 53 R HA 0.128 4.472 4.340 0.006 0.000 0.277 53 R C 0.489 176.920 176.300 0.218 0.000 1.341 53 R CA -0.247 55.944 56.100 0.152 0.000 1.199 53 R CB 0.755 31.151 30.300 0.159 0.000 1.156 53 R HN 0.547 nan 8.270 nan 0.000 0.558 54 V N 3.040 123.013 119.914 0.099 0.000 3.528 54 V HA 0.219 4.343 4.120 0.006 0.000 0.294 54 V C -0.383 175.533 176.094 -0.297 0.000 1.404 54 V CA 0.368 62.676 62.300 0.013 0.000 1.065 54 V CB 0.098 31.759 31.823 -0.270 0.000 0.904 54 V HN 0.401 nan 8.190 nan 0.000 0.435 55 F N 0.329 120.355 119.950 0.127 0.000 2.483 55 F HA 0.515 5.042 4.527 0.000 0.000 0.329 55 F C 0.706 176.460 175.800 -0.078 0.000 1.064 55 F CA -0.917 57.087 58.000 0.007 0.000 0.986 55 F CB 1.018 40.034 39.000 0.027 0.000 1.218 55 F HN -0.066 nan 8.300 nan 0.000 0.484 56 E N 0.653 120.893 120.200 0.067 0.000 2.349 56 E HA 0.168 4.522 4.350 0.006 0.000 0.265 56 E C -0.899 175.718 176.600 0.027 0.000 1.064 56 E CA -0.816 55.571 56.400 -0.022 0.000 0.886 56 E CB 0.655 30.308 29.700 -0.077 0.000 1.036 56 E HN 0.506 nan 8.360 nan 0.000 0.413 57 D N 1.040 121.449 120.400 0.015 0.000 2.447 57 D HA -0.016 4.628 4.640 0.006 0.000 0.265 57 D C 0.544 176.846 176.300 0.003 0.000 1.250 57 D CA -0.355 53.648 54.000 0.006 0.000 1.046 57 D CB 0.507 41.312 40.800 0.009 0.000 1.095 57 D HN 0.219 nan 8.370 nan 0.000 0.555 58 E N -0.649 119.549 120.200 -0.002 0.000 2.153 58 E HA -0.087 4.267 4.350 0.006 0.000 0.194 58 E C 2.035 178.639 176.600 0.005 0.000 0.988 58 E CA 1.091 57.491 56.400 0.000 0.000 0.811 58 E CB -0.282 29.416 29.700 -0.004 0.000 0.746 58 E HN 0.408 nan 8.360 nan 0.000 0.466 59 S N -1.358 114.346 115.700 0.006 0.000 2.423 59 S HA 0.009 4.483 4.470 0.006 0.000 0.231 59 S C 1.535 176.142 174.600 0.012 0.000 1.014 59 S CA 0.983 59.188 58.200 0.007 0.000 0.965 59 S CB 0.013 63.216 63.200 0.006 0.000 0.785 59 S HN 0.503 nan 8.310 nan 0.000 0.495 60 G N 1.097 109.908 108.800 0.018 0.000 2.163 60 G HA2 -0.216 3.748 3.960 0.006 0.000 0.213 60 G HA3 -0.216 3.748 3.960 0.006 0.000 0.213 60 G C 0.021 174.966 174.900 0.074 0.000 0.991 60 G CA -0.167 44.953 45.100 0.034 0.000 0.653 60 G HN 0.398 nan 8.290 nan 0.000 0.518 61 K N 1.245 121.668 120.400 0.039 0.000 2.472 61 K HA 0.126 4.450 4.320 0.006 0.000 0.280 61 K C 0.410 177.036 176.600 0.044 0.000 1.028 61 K CA -0.090 56.217 56.287 0.033 0.000 1.045 61 K CB -0.041 32.472 32.500 0.020 0.000 0.902 61 K HN 0.589 nan 8.250 nan 0.000 0.478 62 H N 2.619 121.518 119.070 -0.284 0.000 2.607 62 H HA -0.051 4.498 4.556 -0.011 0.000 0.367 62 H C -0.181 174.897 175.328 -0.418 0.000 1.181 62 H CA -0.044 55.610 56.048 -0.657 0.000 1.402 62 H CB 0.395 29.438 29.762 -1.198 0.000 1.474 62 H HN 0.791 nan 8.280 nan 0.000 0.596 63 W N 0.369 121.730 121.300 0.102 0.000 5.121 63 W HA -0.241 4.438 4.660 0.031 0.000 0.372 63 W C 0.895 177.444 176.519 0.050 0.000 1.394 63 W CA 0.308 57.682 57.345 0.049 0.000 0.885 63 W CB -2.031 27.459 29.460 0.050 0.000 2.520 63 W HN 0.549 nan 8.180 nan 0.000 1.455 64 S N -2.260 113.549 115.700 0.182 0.000 2.559 64 S HA 0.231 4.704 4.470 0.006 0.000 0.226 64 S C 0.486 175.150 174.600 0.108 0.000 1.030 64 S CA -0.310 57.967 58.200 0.128 0.000 0.956 64 S CB 0.619 63.867 63.200 0.080 0.000 0.900 64 S HN 0.109 nan 8.310 nan 0.000 0.510 65 K N 2.390 122.876 120.400 0.142 0.000 2.468 65 K HA 0.504 4.828 4.320 0.006 0.000 0.252 65 K C -0.559 176.180 176.600 0.231 0.000 0.932 65 K CA -0.222 56.141 56.287 0.127 0.000 0.794 65 K CB 2.235 34.775 32.500 0.067 0.000 1.241 65 K HN 0.345 nan 8.250 nan 0.000 0.428 66 S N -0.099 115.691 115.700 0.151 0.000 2.681 66 S HA 0.144 4.618 4.470 0.006 0.000 0.270 66 S C 1.326 176.041 174.600 0.193 0.000 1.209 66 S CA -0.656 57.664 58.200 0.199 0.000 0.988 66 S CB 1.248 64.480 63.200 0.054 0.000 1.006 66 S HN 0.337 nan 8.310 nan 0.000 0.558 67 V N 1.009 121.073 119.914 0.250 0.000 2.380 67 V HA -0.197 3.927 4.120 0.006 0.000 0.251 67 V C 2.187 178.186 176.094 -0.158 0.000 1.063 67 V CA 2.300 64.649 62.300 0.082 0.000 1.055 67 V CB -0.841 31.121 31.823 0.232 0.000 0.657 67 V HN 0.868 nan 8.190 nan 0.000 0.455 68 M N -1.039 118.381 119.600 -0.301 0.000 2.200 68 M HA -0.091 4.393 4.480 0.006 0.000 0.265 68 M C 1.877 178.085 176.300 -0.153 0.000 1.066 68 M CA 1.740 56.793 55.300 -0.411 0.000 1.127 68 M CB -0.620 31.666 32.600 -0.523 0.000 1.379 68 M HN 0.333 nan 8.290 nan 0.000 0.420 69 D N 0.772 121.089 120.400 -0.139 0.000 2.149 69 D HA -0.137 4.507 4.640 0.006 0.000 0.198 69 D C 1.794 177.975 176.300 -0.198 0.000 0.990 69 D CA 1.182 55.111 54.000 -0.118 0.000 0.839 69 D CB -0.194 40.559 40.800 -0.077 0.000 0.948 69 D HN 0.198 nan 8.370 nan 0.000 0.460 70 K N 0.372 120.554 120.400 -0.362 0.000 2.400 70 K HA 0.038 4.362 4.320 0.006 0.000 0.194 70 K C 0.389 176.677 176.600 -0.520 0.000 1.033 70 K CA 0.073 55.939 56.287 -0.703 0.000 1.021 70 K CB 0.262 31.824 32.500 -1.563 0.000 0.808 70 K HN 0.119 nan 8.250 nan 0.000 0.505 71 Q N -0.158 119.540 119.800 -0.171 0.000 2.453 71 Q HA -0.244 4.100 4.340 0.006 0.000 0.294 71 Q C -0.566 175.539 176.000 0.175 0.000 1.295 71 Q CA 0.946 56.796 55.803 0.079 0.000 0.853 71 Q CB -2.401 26.360 28.738 0.039 0.000 1.193 71 Q HN 0.489 nan 8.270 nan 0.000 0.461 72 Y N -0.359 119.946 120.300 0.008 0.000 2.436 72 Y HA 0.327 4.878 4.550 0.001 0.000 0.336 72 Y C 1.363 177.322 175.900 0.099 0.000 1.318 72 Y CA -1.076 56.992 58.100 -0.053 0.000 1.493 72 Y CB 0.983 39.263 38.460 -0.301 0.000 1.547 72 Y HN 0.045 nan 8.280 nan 0.000 0.549 73 E N 0.518 120.854 120.200 0.225 0.000 2.239 73 E HA 0.507 4.861 4.350 0.006 0.000 0.261 73 E C -1.404 175.328 176.600 0.221 0.000 1.016 73 E CA -0.667 55.840 56.400 0.178 0.000 0.882 73 E CB 1.942 31.688 29.700 0.078 0.000 1.190 73 E HN 0.321 nan 8.360 nan 0.000 0.415 74 I N 2.129 122.820 120.570 0.202 0.000 2.499 74 I HA 0.208 4.382 4.170 0.006 0.000 0.288 74 I C -1.363 174.850 176.117 0.161 0.000 1.048 74 I CA -0.882 60.541 61.300 0.205 0.000 1.062 74 I CB 1.548 39.691 38.000 0.238 0.000 1.238 74 I HN 0.221 nan 8.210 nan 0.000 0.426 75 L N 7.570 128.885 121.223 0.154 0.000 2.276 75 L HA 0.542 4.886 4.340 0.006 0.000 0.286 75 L C -0.699 176.276 176.870 0.175 0.000 1.024 75 L CA 0.005 54.931 54.840 0.144 0.000 0.826 75 L CB 0.676 42.804 42.059 0.116 0.000 1.211 75 L HN 0.641 nan 8.230 nan 0.000 0.422 76 C N 4.389 123.820 119.300 0.217 0.000 2.341 76 C HA 0.814 5.277 4.460 0.006 0.000 0.338 76 C C -0.040 175.140 174.990 0.317 0.000 1.257 76 C CA -0.909 58.282 59.018 0.290 0.000 1.883 76 C CB 0.918 28.889 27.740 0.386 0.000 2.334 76 C HN 0.614 nan 8.230 nan 0.000 0.524 77 V N 3.023 123.084 119.914 0.245 0.000 2.638 77 V HA 0.461 4.585 4.120 0.006 0.000 0.306 77 V C 0.057 176.154 176.094 0.006 0.000 1.052 77 V CA -0.381 61.997 62.300 0.130 0.000 0.885 77 V CB 2.241 34.092 31.823 0.046 0.000 0.999 77 V HN 1.004 nan 8.190 nan 0.000 0.424 78 S N 3.285 118.811 115.700 -0.291 0.000 2.531 78 S HA 0.510 4.984 4.470 0.006 0.000 0.279 78 S C -0.313 174.121 174.600 -0.278 0.000 1.305 78 S CA -0.435 57.507 58.200 -0.431 0.000 1.058 78 S CB 1.144 63.846 63.200 -0.829 0.000 0.899 78 S HN 0.789 nan 8.310 nan 0.000 0.493 79 Q N 1.791 121.477 119.800 -0.191 0.000 3.412 79 Q HA 0.329 4.673 4.340 0.006 0.000 0.219 79 Q C -0.118 175.751 176.000 -0.219 0.000 0.913 79 Q CA -0.657 55.007 55.803 -0.232 0.000 0.722 79 Q CB -0.080 28.552 28.738 -0.177 0.000 1.385 79 Q HN 0.758 nan 8.270 nan 0.000 0.461 80 F N 0.268 120.086 119.950 -0.220 0.000 2.408 80 F HA 0.008 4.539 4.527 0.007 0.000 0.300 80 F C 1.545 177.264 175.800 -0.135 0.000 1.090 80 F CA 1.301 59.188 58.000 -0.188 0.000 1.427 80 F CB -0.679 38.174 39.000 -0.245 0.000 1.070 80 F HN 0.400 nan 8.300 nan 0.000 0.549 81 T N -1.074 113.003 114.554 -0.796 0.000 2.962 81 T HA -0.090 4.263 4.350 0.006 0.000 0.270 81 T C 1.775 176.468 174.700 -0.012 0.000 1.088 81 T CA 1.280 63.155 62.100 -0.375 0.000 1.127 81 T CB -0.949 67.654 68.868 -0.442 0.000 0.883 81 T HN 0.525 nan 8.240 nan 0.000 0.493 82 L N 0.130 121.309 121.223 -0.074 0.000 2.275 82 L HA 0.021 4.365 4.340 0.006 0.000 0.215 82 L C 1.901 178.779 176.870 0.012 0.000 1.119 82 L CA 0.753 55.577 54.840 -0.027 0.000 0.790 82 L CB -0.493 41.538 42.059 -0.047 0.000 0.919 82 L HN 0.253 nan 8.230 nan 0.000 0.443 83 Q N 0.270 120.106 119.800 0.060 0.000 2.894 83 Q HA 0.101 4.444 4.340 0.006 0.000 0.358 83 Q C -0.346 175.707 176.000 0.088 0.000 1.155 83 Q CA 0.033 55.870 55.803 0.057 0.000 0.960 83 Q CB 0.149 28.922 28.738 0.057 0.000 1.428 83 Q HN 0.344 nan 8.270 nan 0.000 0.437 84 C N -0.395 118.931 119.300 0.044 0.000 2.341 84 C HA 0.680 5.144 4.460 0.006 0.000 0.338 84 C C 0.209 175.127 174.990 -0.121 0.000 1.257 84 C CA -0.695 58.282 59.018 -0.069 0.000 1.883 84 C CB 0.997 28.706 27.740 -0.051 0.000 2.334 84 C HN 0.364 nan 8.230 nan 0.000 0.524 85 V N 6.361 126.171 119.914 -0.174 0.000 2.435 85 V HA 0.708 4.831 4.120 0.006 0.000 0.290 85 V C 0.143 176.171 176.094 -0.110 0.000 1.030 85 V CA -0.060 62.180 62.300 -0.099 0.000 0.881 85 V CB 1.288 33.099 31.823 -0.019 0.000 0.983 85 V HN 1.267 nan 8.190 nan 0.000 0.445 86 L N 5.867 127.046 121.223 -0.073 0.000 2.956 86 L HA 0.632 4.976 4.340 0.006 0.000 0.232 86 L C 0.408 177.249 176.870 -0.048 0.000 1.291 86 L CA -0.388 54.410 54.840 -0.070 0.000 1.122 86 L CB -0.543 nan 42.059 nan 0.000 1.461 86 L HN 0.882 nan 8.230 nan 0.000 0.470 87 K N 1.184 121.557 120.400 -0.045 0.000 2.350 87 K HA 0.564 4.888 4.320 0.006 0.000 0.279 87 K C 1.265 177.842 176.600 -0.039 0.000 1.027 87 K CA 1.027 57.293 56.287 -0.034 0.000 0.969 87 K CB 0.573 33.056 32.500 -0.028 0.000 0.954 87 K HN 1.291 nan 8.250 nan 0.000 0.474 88 G N 3.866 112.647 108.800 -0.031 0.000 2.596 88 G HA2 -0.397 3.566 3.960 0.006 0.000 0.295 88 G HA3 -0.397 3.566 3.960 0.006 0.000 0.295 88 G C 0.287 175.167 174.900 -0.033 0.000 1.240 88 G CA 0.673 45.755 45.100 -0.029 0.000 0.985 88 G HN 0.856 nan 8.290 nan 0.000 0.555 89 N N 0.342 119.023 118.700 -0.032 0.000 2.210 89 N HA 0.157 4.901 4.740 0.006 0.000 0.203 89 N C 0.500 175.986 175.510 -0.040 0.000 1.175 89 N CA 0.458 53.489 53.050 -0.033 0.000 0.894 89 N CB 0.511 38.984 38.487 -0.023 0.000 1.041 89 N HN 0.787 nan 8.380 nan 0.000 0.506 90 K N 2.162 122.535 120.400 -0.046 0.000 2.276 90 K HA 0.337 4.661 4.320 0.006 0.000 0.283 90 K C -2.754 173.776 176.600 -0.117 0.000 1.044 90 K CA -1.553 54.701 56.287 -0.056 0.000 0.944 90 K CB 0.601 33.079 32.500 -0.037 0.000 1.012 90 K HN -0.225 nan 8.250 nan 0.000 0.472 91 P HA 0.060 nan 4.420 nan 0.000 0.271 91 P C -1.200 175.751 177.300 -0.581 0.000 1.216 91 P CA -0.111 62.738 63.100 -0.418 0.000 0.776 91 P CB 0.672 32.089 31.700 -0.472 0.000 0.881 92 D N 1.788 121.812 120.400 -0.625 0.000 2.498 92 D HA 0.243 4.887 4.640 0.006 0.000 0.247 92 D C -0.820 175.146 176.300 -0.557 0.000 1.070 92 D CA -0.442 53.294 54.000 -0.439 0.000 0.842 92 D CB 1.006 41.747 40.800 -0.098 0.000 1.361 92 D HN 0.191 nan 8.370 nan 0.000 0.484 93 F N 2.262 122.261 119.950 0.082 0.000 2.791 93 F HA 0.103 4.633 4.527 0.006 0.000 0.308 93 F C 2.066 177.858 175.800 -0.014 0.000 1.138 93 F CA -0.581 57.449 58.000 0.050 0.000 1.294 93 F CB 0.132 39.227 39.000 0.159 0.000 0.975 93 F HN 0.506 nan 8.300 nan 0.000 0.512 94 H N -0.482 118.645 119.070 0.096 0.000 2.489 94 H HA -0.096 4.464 4.556 0.007 0.000 0.293 94 H C 1.672 177.028 175.328 0.048 0.000 1.066 94 H CA 1.095 57.176 56.048 0.055 0.000 1.305 94 H CB 0.073 29.845 29.762 0.016 0.000 1.386 94 H HN 0.288 nan 8.280 nan 0.000 0.551 95 L N 1.400 122.314 121.223 -0.515 0.000 2.418 95 L HA 0.321 4.665 4.340 0.006 0.000 0.218 95 L C 1.178 177.991 176.870 -0.095 0.000 1.125 95 L CA 0.692 55.346 54.840 -0.310 0.000 0.835 95 L CB -1.071 40.763 42.059 -0.374 0.000 0.953 95 L HN 0.302 nan 8.230 nan 0.000 0.454 96 A N 0.266 123.078 122.820 -0.013 0.000 2.425 96 A HA 0.122 4.446 4.320 0.006 0.000 0.249 96 A C 0.538 178.116 177.584 -0.011 0.000 1.084 96 A CA -0.250 51.806 52.037 0.032 0.000 0.781 96 A CB -0.004 19.085 19.000 0.149 0.000 1.019 96 A HN 0.312 nan 8.150 nan 0.000 0.490 97 M N 4.234 123.811 119.600 -0.039 0.000 2.217 97 M HA 0.203 4.687 4.480 0.006 0.000 0.352 97 M C -1.923 174.358 176.300 -0.032 0.000 1.376 97 M CA -1.559 53.715 55.300 -0.044 0.000 1.107 97 M CB 0.523 33.070 32.600 -0.089 0.000 1.723 97 M HN 0.437 nan 8.290 nan 0.000 0.461 98 P HA -0.012 nan 4.420 nan 0.000 0.265 98 P C 0.416 177.717 177.300 0.002 0.000 1.187 98 P CA 0.146 63.224 63.100 -0.037 0.000 0.766 98 P CB 0.095 31.785 31.700 -0.017 0.000 0.820 99 T N -0.385 114.168 114.554 -0.000 0.000 2.849 99 T HA -0.212 4.142 4.350 0.006 0.000 0.270 99 T C 1.293 176.053 174.700 0.101 0.000 1.066 99 T CA 1.430 63.608 62.100 0.130 0.000 1.130 99 T CB -0.562 68.379 68.868 0.123 0.000 0.864 99 T HN 0.306 nan 8.240 nan 0.000 0.481 100 E N 1.199 121.424 120.200 0.041 0.000 2.051 100 E HA -0.117 4.237 4.350 0.006 0.000 0.192 100 E C 2.391 178.996 176.600 0.009 0.000 0.991 100 E CA 1.321 57.732 56.400 0.018 0.000 0.799 100 E CB -0.294 29.415 29.700 0.014 0.000 0.748 100 E HN 0.664 nan 8.360 nan 0.000 0.449 101 Q N -0.287 119.530 119.800 0.029 0.000 2.137 101 Q HA -0.009 4.335 4.340 0.006 0.000 0.198 101 Q C 2.094 178.141 176.000 0.079 0.000 0.960 101 Q CA 0.973 56.807 55.803 0.053 0.000 0.847 101 Q CB -0.064 28.712 28.738 0.065 0.000 0.915 101 Q HN 0.282 nan 8.270 nan 0.000 0.448 102 A N 0.997 123.862 122.820 0.074 0.000 1.940 102 A HA -0.256 4.067 4.320 0.006 0.000 0.219 102 A C 1.834 179.414 177.584 -0.006 0.000 1.176 102 A CA 1.745 53.858 52.037 0.126 0.000 0.631 102 A CB -0.597 18.535 19.000 0.220 0.000 0.814 102 A HN 0.589 nan 8.150 nan 0.000 0.446 103 E N -0.603 119.375 120.200 -0.371 0.000 2.051 103 E HA -0.103 4.250 4.350 0.006 0.000 0.192 103 E C 2.103 178.540 176.600 -0.271 0.000 0.991 103 E CA 1.112 56.972 56.400 -0.900 0.000 0.799 103 E CB -0.478 28.695 29.700 -0.878 0.000 0.748 103 E HN 0.493 nan 8.360 nan 0.000 0.449 104 G N 0.344 109.084 108.800 -0.100 0.000 2.446 104 G HA2 -0.315 3.649 3.960 0.006 0.000 0.217 104 G HA3 -0.315 3.649 3.960 0.006 0.000 0.217 104 G C 1.417 176.363 174.900 0.077 0.000 1.168 104 G CA 0.789 45.886 45.100 -0.006 0.000 0.771 104 G HN 0.384 nan 8.290 nan 0.000 0.551 105 F N -0.161 119.799 119.950 0.017 0.000 2.102 105 F HA -0.095 4.436 4.527 0.006 0.000 0.298 105 F C 2.418 178.305 175.800 0.146 0.000 1.105 105 F CA 1.704 59.752 58.000 0.079 0.000 1.239 105 F CB -0.200 38.852 39.000 0.087 0.000 0.991 105 F HN 0.185 nan 8.300 nan 0.000 0.474 106 Y N 1.693 122.209 120.300 0.361 0.000 2.081 106 Y HA -0.338 4.216 4.550 0.006 0.000 0.280 106 Y C 2.341 178.383 175.900 0.236 0.000 1.163 106 Y CA 2.250 60.531 58.100 0.302 0.000 1.135 106 Y CB -0.962 37.635 38.460 0.228 0.000 0.970 106 Y HN 0.069 nan 8.280 nan 0.000 0.498 107 N N -0.282 118.462 118.700 0.073 0.000 2.069 107 N HA -0.181 4.563 4.740 0.006 0.000 0.191 107 N C 2.035 177.507 175.510 -0.063 0.000 1.031 107 N CA 1.719 54.750 53.050 -0.032 0.000 0.852 107 N CB -0.696 37.788 38.487 -0.006 0.000 1.018 107 N HN 0.323 nan 8.380 nan 0.000 0.423 108 S N 0.594 116.260 115.700 -0.057 0.000 2.368 108 S HA -0.106 4.368 4.470 0.006 0.000 0.225 108 S C 1.705 176.237 174.600 -0.113 0.000 1.030 108 S CA 0.660 58.792 58.200 -0.112 0.000 0.999 108 S CB -0.404 62.682 63.200 -0.190 0.000 0.844 108 S HN 0.411 nan 8.310 nan 0.000 0.459 109 F N 2.203 122.029 119.950 -0.207 0.000 2.102 109 F HA -0.076 4.454 4.527 0.006 0.000 0.298 109 F C 1.859 177.572 175.800 -0.146 0.000 1.105 109 F CA 1.303 59.220 58.000 -0.138 0.000 1.239 109 F CB -0.342 38.661 39.000 0.004 0.000 0.991 109 F HN 0.086 nan 8.300 nan 0.000 0.474 110 L N 0.064 121.204 121.223 -0.139 0.000 2.083 110 L HA -0.201 4.143 4.340 0.006 0.000 0.209 110 L C 2.423 179.175 176.870 -0.196 0.000 1.083 110 L CA 1.711 56.427 54.840 -0.206 0.000 0.752 110 L CB -0.633 41.309 42.059 -0.196 0.000 0.899 110 L HN 0.198 nan 8.230 nan 0.000 0.433 111 E N -0.353 119.751 120.200 -0.160 0.000 2.106 111 E HA -0.232 4.121 4.350 0.006 0.000 0.192 111 E C 2.194 178.707 176.600 -0.145 0.000 0.984 111 E CA 1.078 57.403 56.400 -0.125 0.000 0.806 111 E CB 0.016 29.660 29.700 -0.094 0.000 0.750 111 E HN 0.225 nan 8.360 nan 0.000 0.458 112 Q N 0.053 119.731 119.800 -0.203 0.000 2.079 112 Q HA -0.092 4.252 4.340 0.006 0.000 0.200 112 Q C 2.302 178.180 176.000 -0.204 0.000 0.974 112 Q CA 0.903 56.588 55.803 -0.196 0.000 0.840 112 Q CB -0.337 28.269 28.738 -0.220 0.000 0.898 112 Q HN 0.394 nan 8.270 nan 0.000 0.430 113 L N 0.251 121.287 121.223 -0.313 0.000 2.012 113 L HA -0.252 4.092 4.340 0.006 0.000 0.210 113 L C 2.615 179.448 176.870 -0.062 0.000 1.073 113 L CA 1.524 56.231 54.840 -0.222 0.000 0.748 113 L CB -0.257 41.627 42.059 -0.292 0.000 0.891 113 L HN 0.249 nan 8.230 nan 0.000 0.431 114 R N 0.115 120.569 120.500 -0.076 0.000 2.081 114 R HA -0.212 4.132 4.340 0.006 0.000 0.235 114 R C 2.246 178.527 176.300 -0.032 0.000 1.131 114 R CA 1.785 57.859 56.100 -0.044 0.000 0.960 114 R CB -0.299 29.965 30.300 -0.059 0.000 0.856 114 R HN 0.453 nan 8.270 nan 0.000 0.436 115 K N 0.120 120.493 120.400 -0.045 0.000 2.217 115 K HA 0.004 4.328 4.320 0.006 0.000 0.202 115 K C 1.442 178.036 176.600 -0.009 0.000 1.051 115 K CA 1.598 57.866 56.287 -0.032 0.000 0.952 115 K CB 0.080 32.553 32.500 -0.044 0.000 0.736 115 K HN -0.096 nan 8.250 nan 0.000 0.453 116 T N -0.231 114.321 114.554 -0.002 0.000 3.014 116 T HA -0.037 4.317 4.350 0.006 0.000 0.263 116 T C 0.395 175.156 174.700 0.102 0.000 1.078 116 T CA 0.638 62.749 62.100 0.018 0.000 1.135 116 T CB -0.204 68.652 68.868 -0.020 0.000 0.895 116 T HN 0.264 nan 8.240 nan 0.000 0.480 117 Y N 1.615 121.886 120.300 -0.049 0.000 3.262 117 Y HA 0.578 5.132 4.550 0.006 0.000 0.339 117 Y C -0.339 175.544 175.900 -0.029 0.000 1.322 117 Y CA -1.792 56.288 58.100 -0.033 0.000 0.880 117 Y CB 0.530 38.975 38.460 -0.025 0.000 1.117 117 Y HN -0.223 nan 8.280 nan 0.000 0.850 118 R N 0.913 121.171 120.500 -0.404 0.000 2.480 118 R HA 0.286 4.630 4.340 0.006 0.000 0.306 118 R C -2.233 173.887 176.300 -0.300 0.000 0.958 118 R CA -1.694 54.176 56.100 -0.383 0.000 0.861 118 R CB 1.846 31.837 30.300 -0.514 0.000 1.171 118 R HN 0.259 nan 8.270 nan 0.000 0.445 119 P HA -0.245 nan 4.420 nan 0.000 0.216 119 P C 1.015 178.252 177.300 -0.106 0.000 1.150 119 P CA 1.195 64.232 63.100 -0.105 0.000 0.837 119 P CB 0.289 31.946 31.700 -0.071 0.000 0.786 120 E N 0.289 120.416 120.200 -0.122 0.000 2.347 120 E HA -0.113 4.241 4.350 0.006 0.000 0.196 120 E C 1.429 177.969 176.600 -0.101 0.000 1.008 120 E CA 0.967 57.311 56.400 -0.093 0.000 0.852 120 E CB -0.968 28.682 29.700 -0.083 0.000 0.783 120 E HN 0.319 nan 8.360 nan 0.000 0.505 121 L N 0.897 122.016 121.223 -0.173 0.000 2.607 121 L HA 0.245 4.589 4.340 0.006 0.000 0.228 121 L C 0.457 177.298 176.870 -0.049 0.000 1.123 121 L CA -0.169 54.583 54.840 -0.146 0.000 0.890 121 L CB 0.213 42.084 42.059 -0.313 0.000 1.103 121 L HN -0.014 nan 8.230 nan 0.000 0.468 122 I N 0.719 121.266 120.570 -0.039 0.000 2.362 122 I HA 0.340 4.514 4.170 0.006 0.000 0.289 122 I C -0.239 175.903 176.117 0.041 0.000 0.994 122 I CA -0.356 60.965 61.300 0.035 0.000 1.158 122 I CB 1.424 39.441 38.000 0.028 0.000 1.315 122 I HN -0.059 nan 8.210 nan 0.000 0.451 123 K N 3.378 123.823 120.400 0.075 0.000 2.281 123 K HA 0.587 4.911 4.320 0.006 0.000 0.242 123 K C -0.839 175.836 176.600 0.125 0.000 0.971 123 K CA -0.650 55.686 56.287 0.082 0.000 0.834 123 K CB 1.698 34.240 32.500 0.070 0.000 1.181 123 K HN 0.450 nan 8.250 nan 0.000 0.435 124 D N -0.526 119.956 120.400 0.136 0.000 2.490 124 D HA 0.552 5.196 4.640 0.006 0.000 0.232 124 D C 0.048 176.453 176.300 0.175 0.000 1.053 124 D CA -0.540 53.583 54.000 0.204 0.000 0.914 124 D CB 1.612 42.551 40.800 0.232 0.000 1.431 124 D HN 0.432 nan 8.370 nan 0.000 0.483 125 G N 0.704 109.622 108.800 0.196 0.000 2.514 125 G HA2 0.273 4.237 3.960 0.006 0.000 0.245 125 G HA3 0.273 4.237 3.960 0.006 0.000 0.245 125 G C -0.678 174.310 174.900 0.148 0.000 1.488 125 G CA -0.311 44.868 45.100 0.131 0.000 1.063 125 G HN 0.473 nan 8.290 nan 0.000 0.557 126 K N -0.458 120.006 120.400 0.107 0.000 2.521 126 K HA 0.302 4.626 4.320 0.006 0.000 0.248 126 K C 0.571 177.242 176.600 0.119 0.000 0.978 126 K CA -0.728 55.636 56.287 0.129 0.000 0.947 126 K CB 0.747 33.302 32.500 0.092 0.000 1.165 126 K HN 0.312 nan 8.250 nan 0.000 0.445 127 F N 3.197 123.167 119.950 0.034 0.000 2.063 127 F HA -0.252 4.279 4.527 0.006 0.000 0.297 127 F C 1.574 177.358 175.800 -0.027 0.000 1.099 127 F CA 2.733 60.707 58.000 -0.042 0.000 1.220 127 F CB 0.030 39.030 39.000 0.000 0.000 0.972 127 F HN 0.709 nan 8.300 nan 0.000 0.487 128 G N -0.926 107.945 108.800 0.120 0.000 2.985 128 G HA2 0.362 4.326 3.960 0.006 0.000 0.209 128 G HA3 0.362 4.326 3.960 0.006 0.000 0.209 128 G C 0.309 175.194 174.900 -0.026 0.000 1.165 128 G CA 0.311 45.418 45.100 0.012 0.000 0.776 128 G HN 0.629 nan 8.290 nan 0.000 0.541 129 A N -0.413 122.405 122.820 -0.004 0.000 2.282 129 A HA 0.577 4.901 4.320 0.006 0.000 0.319 129 A C -0.978 176.662 177.584 0.094 0.000 1.121 129 A CA -0.771 51.296 52.037 0.050 0.000 0.836 129 A CB 0.745 19.777 19.000 0.054 0.000 1.146 129 A HN 0.201 nan 8.150 nan 0.000 0.494 130 Y N 2.043 122.324 120.300 -0.032 0.000 2.539 130 Y HA 0.512 5.066 4.550 0.006 0.000 0.352 130 Y C -0.214 175.671 175.900 -0.025 0.000 1.004 130 Y CA -0.752 57.327 58.100 -0.035 0.000 1.278 130 Y CB -0.117 38.328 38.460 -0.025 0.000 1.136 130 Y HN 0.541 nan 8.280 nan 0.000 0.528 131 M N 4.941 124.542 119.600 0.001 0.000 2.578 131 M HA 0.395 4.879 4.480 0.006 0.000 0.321 131 M C -0.617 175.575 176.300 -0.181 0.000 1.182 131 M CA -0.958 54.281 55.300 -0.103 0.000 0.965 131 M CB 1.751 34.336 32.600 -0.025 0.000 1.694 131 M HN 0.352 nan 8.290 nan 0.000 0.461 132 Q N 2.054 121.761 119.800 -0.154 0.000 2.325 132 Q HA 0.433 4.777 4.340 0.006 0.000 0.262 132 Q C -1.208 174.757 176.000 -0.060 0.000 0.968 132 Q CA -0.412 55.296 55.803 -0.158 0.000 0.877 132 Q CB 1.807 30.441 28.738 -0.172 0.000 1.253 132 Q HN 0.490 nan 8.270 nan 0.000 0.448 133 V N 3.814 123.671 119.914 -0.095 0.000 2.318 133 V HA 0.172 4.296 4.120 0.006 0.000 0.271 133 V C -0.444 175.614 176.094 -0.061 0.000 1.030 133 V CA -0.761 61.534 62.300 -0.009 0.000 0.844 133 V CB 0.141 31.959 31.823 -0.008 0.000 1.015 133 V HN 0.618 nan 8.190 nan 0.000 0.460 134 H N 4.926 123.989 119.070 -0.012 0.000 2.800 134 H HA 0.524 5.083 4.556 0.006 0.000 0.291 134 H C -0.195 175.133 175.328 0.001 0.000 1.076 134 H CA -0.096 55.947 56.048 -0.009 0.000 1.452 134 H CB 0.504 30.259 29.762 -0.011 0.000 1.461 134 H HN 0.537 nan 8.280 nan 0.000 0.488 135 I N 2.998 123.611 120.570 0.071 0.000 2.411 135 I HA 0.133 4.307 4.170 0.006 0.000 0.284 135 I C -0.112 176.034 176.117 0.047 0.000 1.012 135 I CA -0.485 60.847 61.300 0.054 0.000 1.119 135 I CB 1.524 39.542 38.000 0.029 0.000 1.261 135 I HN 0.513 nan 8.210 nan 0.000 0.448 136 Q N 6.125 125.955 119.800 0.050 0.000 2.566 136 Q HA 0.155 4.499 4.340 0.006 0.000 0.221 136 Q C -0.332 175.689 176.000 0.035 0.000 1.195 136 Q CA -0.457 55.369 55.803 0.038 0.000 0.967 136 Q CB 0.451 29.208 28.738 0.032 0.000 1.337 136 Q HN 0.512 nan 8.270 nan 0.000 0.553 137 N N 2.986 121.704 118.700 0.030 0.000 2.431 137 N HA -0.051 4.693 4.740 0.006 0.000 0.265 137 N C -1.188 174.339 175.510 0.028 0.000 1.184 137 N CA 0.135 53.203 53.050 0.030 0.000 0.943 137 N CB 0.911 39.412 38.487 0.024 0.000 1.080 137 N HN 0.509 nan 8.380 nan 0.000 0.477 138 D N 2.962 123.380 120.400 0.031 0.000 2.441 138 D HA 0.449 5.092 4.640 0.006 0.000 0.221 138 D C 0.829 177.139 176.300 0.016 0.000 1.156 138 D CA 0.356 54.372 54.000 0.026 0.000 0.896 138 D CB -0.234 40.590 40.800 0.040 0.000 1.028 138 D HN 0.742 nan 8.370 nan 0.000 0.509 139 G N 4.170 112.980 108.800 0.017 0.000 4.083 139 G HA2 -0.109 3.855 3.960 0.006 0.000 0.179 139 G HA3 -0.109 3.855 3.960 0.006 0.000 0.179 139 G C -1.859 173.062 174.900 0.036 0.000 2.061 139 G CA -0.230 44.883 45.100 0.022 0.000 1.122 139 G HN 0.582 nan 8.290 nan 0.000 0.350 140 P HA 0.706 nan 4.420 nan 0.000 0.276 140 P C -1.094 176.243 177.300 0.061 0.000 1.244 140 P CA -0.238 62.886 63.100 0.039 0.000 0.801 140 P CB 2.098 33.816 31.700 0.031 0.000 1.006 141 V N 1.300 121.248 119.914 0.057 0.000 2.525 141 V HA 0.424 4.548 4.120 0.006 0.000 0.299 141 V C -0.347 175.766 176.094 0.032 0.000 1.034 141 V CA -0.227 62.123 62.300 0.084 0.000 0.863 141 V CB 1.948 33.853 31.823 0.137 0.000 0.999 141 V HN 0.761 nan 8.190 nan 0.000 0.423 142 T N 6.188 120.748 114.554 0.011 0.000 2.991 142 T HA 0.632 4.986 4.350 0.006 0.000 0.303 142 T C -0.907 173.772 174.700 -0.035 0.000 1.015 142 T CA -0.362 61.734 62.100 -0.008 0.000 1.007 142 T CB 1.421 70.288 68.868 -0.003 0.000 1.034 142 T HN 0.288 nan 8.240 nan 0.000 0.446 143 I N 2.586 123.134 120.570 -0.036 0.000 2.498 143 I HA 0.370 4.543 4.170 0.006 0.000 0.290 143 I C 0.121 176.220 176.117 -0.030 0.000 1.032 143 I CA -0.828 60.439 61.300 -0.055 0.000 1.073 143 I CB 2.214 40.170 38.000 -0.074 0.000 1.251 143 I HN 0.678 nan 8.210 nan 0.000 0.426 144 E N 6.235 126.415 120.200 -0.033 0.000 2.200 144 E HA 0.575 4.929 4.350 0.006 0.000 0.283 144 E C -0.993 175.599 176.600 -0.013 0.000 1.015 144 E CA -0.474 55.914 56.400 -0.019 0.000 0.819 144 E CB 1.948 31.635 29.700 -0.022 0.000 1.081 144 E HN 0.369 nan 8.360 nan 0.000 0.397 145 L N 2.490 123.716 121.223 0.004 0.000 2.342 145 L HA 0.543 4.887 4.340 0.006 0.000 0.271 145 L C -0.323 176.561 176.870 0.023 0.000 1.008 145 L CA -0.689 54.162 54.840 0.019 0.000 0.818 145 L CB 1.976 44.059 42.059 0.041 0.000 1.296 145 L HN 0.568 nan 8.230 nan 0.000 0.427 146 E N 0.204 120.422 120.200 0.029 0.000 2.331 146 E HA 0.310 4.664 4.350 0.006 0.000 0.275 146 E C -0.678 175.952 176.600 0.050 0.000 0.895 146 E CA -0.286 56.132 56.400 0.030 0.000 0.753 146 E CB 2.352 32.060 29.700 0.013 0.000 1.216 146 E HN 0.429 nan 8.360 nan 0.000 0.434 147 S N 2.841 118.575 115.700 0.056 0.000 2.564 147 S HA 0.231 4.705 4.470 0.006 0.000 0.231 147 S C -1.370 173.251 174.600 0.035 0.000 1.067 147 S CA 0.045 58.291 58.200 0.076 0.000 0.908 147 S CB -0.314 62.962 63.200 0.128 0.000 0.809 147 S HN 0.472 nan 8.310 nan 0.000 0.491 148 P HA -0.088 nan 4.420 nan 0.000 0.219 148 P C -0.038 177.263 177.300 0.001 0.000 1.153 148 P CA 1.498 64.597 63.100 -0.002 0.000 0.865 148 P CB -0.049 31.649 31.700 -0.002 0.000 0.788 149 A N -0.787 122.043 122.820 0.017 0.000 2.508 149 A HA 0.523 4.847 4.320 0.006 0.000 0.336 149 A C -2.310 175.303 177.584 0.048 0.000 1.360 149 A CA -1.312 50.740 52.037 0.025 0.000 0.841 149 A CB 0.281 19.291 19.000 0.017 0.000 1.136 149 A HN 0.040 nan 8.150 nan 0.000 0.489 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.176 63.100 0.126 0.000 0.800 150 P CB 0.000 31.872 31.700 0.286 0.000 0.726