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 3d5n_1_A DATA FIRST_RESID 2 DATA SEQUENCE NIGVIILAAG EGKRFGGDKL LAKIDNTPII XRTIRIYGDL EKIIIVGKYV DATA SEQUENCE NEXLPLLXDQ IVIYNPFWNE GISTSLKLGL RFFKDYDAVL VALGDXPFVT DATA SEQUENCE KEDVNKIINT FKPNcKAVIP THKGERGNPV LISKSLFNEI EKLRGDVGAR DATA SEQUENCE VILNKIKIEE LcFIECSEGV LIDIDKK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.687 175.510 0.294 0.000 1.280 2 N CA 0.000 53.110 53.050 0.100 0.000 0.885 2 N CB 0.000 38.416 38.487 -0.119 0.000 1.341 3 I N 0.551 121.293 120.570 0.287 0.000 2.498 3 I HA 0.694 4.864 4.170 0.000 0.000 0.290 3 I C 0.575 176.626 176.117 -0.110 0.000 1.032 3 I CA -1.000 60.369 61.300 0.115 0.000 1.073 3 I CB 2.273 40.284 38.000 0.019 0.000 1.251 3 I HN 0.409 nan 8.210 nan 0.000 0.426 4 G N 5.070 113.487 108.800 -0.639 0.000 2.415 4 G HA2 0.613 4.573 3.960 0.000 0.000 0.327 4 G HA3 0.613 4.573 3.960 0.000 0.000 0.327 4 G C -0.916 173.357 174.900 -1.045 0.000 1.182 4 G CA -0.415 43.715 45.100 -1.617 0.000 0.924 4 G HN 0.317 nan 8.290 nan 0.000 0.470 5 V N 3.119 122.641 119.914 -0.652 0.000 2.394 5 V HA 0.379 4.499 4.120 0.000 0.000 0.282 5 V C 0.052 175.988 176.094 -0.264 0.000 1.031 5 V CA -0.492 61.572 62.300 -0.393 0.000 0.881 5 V CB 1.278 32.911 31.823 -0.316 0.000 0.982 5 V HN 0.590 nan 8.190 nan 0.000 0.451 6 I N 5.992 126.422 120.570 -0.233 0.000 2.359 6 I HA 0.408 4.578 4.170 0.000 0.000 0.284 6 I C -0.290 175.715 176.117 -0.186 0.000 1.018 6 I CA -0.219 61.010 61.300 -0.118 0.000 1.173 6 I CB 1.245 39.205 38.000 -0.067 0.000 1.326 6 I HN 0.458 nan 8.210 nan 0.000 0.462 7 I N 7.388 127.846 120.570 -0.186 0.000 2.291 7 I HA 0.215 4.385 4.170 0.000 0.000 0.292 7 I C -0.006 176.046 176.117 -0.108 0.000 1.064 7 I CA -0.380 60.807 61.300 -0.189 0.000 1.269 7 I CB 0.434 38.322 38.000 -0.186 0.000 1.418 7 I HN 0.346 nan 8.210 nan 0.000 0.485 8 L N 6.583 127.755 121.223 -0.085 0.000 2.360 8 L HA 0.354 4.694 4.340 0.000 0.000 0.276 8 L C 0.865 177.719 176.870 -0.027 0.000 1.121 8 L CA 0.101 54.915 54.840 -0.044 0.000 0.845 8 L CB 0.910 42.952 42.059 -0.028 0.000 1.143 8 L HN 0.760 nan 8.230 nan 0.000 0.452 9 A N 2.692 125.501 122.820 -0.018 0.000 2.538 9 A HA 0.601 4.921 4.320 0.000 0.000 0.276 9 A C 0.400 177.973 177.584 -0.018 0.000 0.908 9 A CA 0.123 52.157 52.037 -0.006 0.000 1.042 9 A CB 0.279 19.270 19.000 -0.014 0.000 1.218 9 A HN 0.678 nan 8.150 nan 0.000 0.517 10 A N -0.550 122.259 122.820 -0.019 0.000 2.259 10 A HA 0.597 4.917 4.320 0.000 0.000 0.278 10 A C 1.150 178.689 177.584 -0.074 0.000 1.107 10 A CA 0.233 52.226 52.037 -0.073 0.000 0.828 10 A CB 0.130 19.139 19.000 0.016 0.000 1.111 10 A HN 1.069 nan 8.150 nan 0.000 0.498 11 G N 0.182 108.839 108.800 -0.239 0.000 3.707 11 G HA2 0.331 4.291 3.960 0.000 0.000 0.286 11 G HA3 0.331 4.291 3.960 0.000 0.000 0.286 11 G C 0.247 175.275 174.900 0.212 0.000 1.112 11 G CA -0.076 44.953 45.100 -0.118 0.000 0.861 11 G HN 0.800 nan 8.290 nan 0.000 0.534 12 E N 0.999 121.410 120.200 0.351 0.000 2.508 12 E HA 0.255 4.605 4.350 0.000 0.000 0.266 12 E C 1.051 177.794 176.600 0.239 0.000 1.010 12 E CA 0.409 57.034 56.400 0.376 0.000 0.955 12 E CB 0.415 30.259 29.700 0.241 0.000 0.946 12 E HN 0.618 nan 8.360 nan 0.000 0.454 13 G N 2.315 111.229 108.800 0.189 0.000 2.575 13 G HA2 -0.339 3.621 3.960 0.000 0.000 0.267 13 G HA3 -0.339 3.621 3.960 0.000 0.000 0.267 13 G C 0.481 175.475 174.900 0.157 0.000 1.264 13 G CA 1.239 46.418 45.100 0.132 0.000 0.935 13 G HN 1.047 nan 8.290 nan 0.000 0.568 14 K N 0.249 120.727 120.400 0.130 0.000 2.500 14 K HA 0.464 4.784 4.320 0.000 0.000 0.206 14 K C 1.191 177.896 176.600 0.175 0.000 1.034 14 K CA 1.180 57.551 56.287 0.140 0.000 1.179 14 K CB -0.150 32.417 32.500 0.111 0.000 0.884 14 K HN 0.762 nan 8.250 nan 0.000 0.493 15 R N -1.170 119.437 120.500 0.179 0.000 2.747 15 R HA 0.463 4.803 4.340 0.000 0.000 0.278 15 R C -0.036 176.465 176.300 0.334 0.000 1.153 15 R CA -0.619 55.608 56.100 0.210 0.000 1.206 15 R CB 0.250 30.639 30.300 0.147 0.000 1.161 15 R HN 0.375 nan 8.270 nan 0.000 0.589 16 F N -0.856 119.114 119.950 0.033 0.000 2.408 16 F HA 0.360 4.887 4.527 0.000 0.000 0.303 16 F C 1.010 176.814 175.800 0.008 0.000 1.268 16 F CA 0.188 58.202 58.000 0.024 0.000 1.218 16 F CB 1.193 40.200 39.000 0.011 0.000 1.283 16 F HN 0.549 nan 8.300 nan 0.000 0.545 17 G N 0.172 109.037 108.800 0.108 0.000 1.875 17 G HA2 0.418 4.378 3.960 0.000 0.000 0.218 17 G HA3 0.418 4.378 3.960 0.000 0.000 0.218 17 G C -0.146 174.817 174.900 0.104 0.000 1.648 17 G CA -0.228 44.897 45.100 0.042 0.000 0.941 17 G HN 1.195 nan 8.290 nan 0.000 0.689 18 G N 3.349 112.180 108.800 0.052 0.000 4.825 18 G HA2 -0.369 3.591 3.960 0.000 0.000 0.224 18 G HA3 -0.369 3.591 3.960 0.000 0.000 0.224 18 G C 1.431 176.213 174.900 -0.198 0.000 1.356 18 G CA 1.530 46.653 45.100 0.038 0.000 0.966 18 G HN 1.613 nan 8.290 nan 0.000 0.690 19 D N 1.156 121.308 120.400 -0.414 0.000 2.081 19 D HA -0.091 4.549 4.640 0.000 0.000 0.194 19 D C 2.107 178.213 176.300 -0.325 0.000 0.986 19 D CA 1.690 55.370 54.000 -0.533 0.000 0.837 19 D CB -0.648 39.768 40.800 -0.640 0.000 0.985 19 D HN 0.469 nan 8.370 nan 0.000 0.448 20 K N 0.646 120.824 120.400 -0.371 0.000 2.044 20 K HA -0.077 4.243 4.320 0.000 0.000 0.210 20 K C 2.504 178.992 176.600 -0.187 0.000 1.049 20 K CA 0.590 56.601 56.287 -0.459 0.000 0.927 20 K CB -0.702 31.031 32.500 -1.278 0.000 0.713 20 K HN 0.329 nan 8.250 nan 0.000 0.443 21 L N 1.240 122.409 121.223 -0.089 0.000 2.642 21 L HA -0.080 4.260 4.340 0.000 0.000 0.236 21 L C 2.014 178.863 176.870 -0.034 0.000 1.169 21 L CA 0.254 55.099 54.840 0.009 0.000 0.851 21 L CB -0.280 41.800 42.059 0.036 0.000 0.968 21 L HN 0.128 nan 8.230 nan 0.000 0.453 22 L N -0.663 120.512 121.223 -0.081 0.000 2.554 22 L HA 0.204 4.544 4.340 0.000 0.000 0.225 22 L C 1.510 178.344 176.870 -0.060 0.000 1.104 22 L CA -0.320 54.474 54.840 -0.078 0.000 0.866 22 L CB -0.136 41.854 42.059 -0.114 0.000 1.047 22 L HN 0.182 nan 8.230 nan 0.000 0.468 23 A N 0.948 123.736 122.820 -0.054 0.000 2.448 23 A HA 0.193 4.513 4.320 0.000 0.000 0.239 23 A C 0.260 177.839 177.584 -0.008 0.000 1.080 23 A CA 0.170 52.189 52.037 -0.030 0.000 0.779 23 A CB 0.281 19.272 19.000 -0.015 0.000 1.026 23 A HN 0.187 nan 8.150 nan 0.000 0.499 24 K N -0.412 119.988 120.400 0.001 0.000 2.132 24 K HA 0.752 5.072 4.320 0.000 0.000 0.241 24 K C -1.122 175.497 176.600 0.031 0.000 1.000 24 K CA -0.360 55.933 56.287 0.009 0.000 0.911 24 K CB 1.397 33.899 32.500 0.003 0.000 1.093 24 K HN 0.552 nan 8.250 nan 0.000 0.460 25 I N 1.907 122.497 120.570 0.033 0.000 2.598 25 I HA 0.046 4.216 4.170 0.000 0.000 0.277 25 I C -1.225 174.921 176.117 0.049 0.000 1.179 25 I CA -0.157 61.180 61.300 0.062 0.000 1.081 25 I CB 1.442 39.493 38.000 0.085 0.000 1.272 25 I HN 0.676 nan 8.210 nan 0.000 0.471 26 D N 4.373 124.798 120.400 0.042 0.000 2.809 26 D HA -0.167 4.473 4.640 0.000 0.000 0.234 26 D C 0.378 176.689 176.300 0.019 0.000 1.111 26 D CA 0.795 54.814 54.000 0.031 0.000 0.726 26 D CB -0.622 40.199 40.800 0.036 0.000 1.089 26 D HN 0.809 nan 8.370 nan 0.000 0.436 27 N N -1.778 116.931 118.700 0.015 0.000 2.936 27 N HA -0.189 4.551 4.740 0.000 0.000 0.236 27 N C 0.092 175.604 175.510 0.003 0.000 0.930 27 N CA 1.947 55.001 53.050 0.007 0.000 0.966 27 N CB -1.256 37.234 38.487 0.005 0.000 1.090 27 N HN 0.680 nan 8.380 nan 0.000 0.592 28 T N -2.014 112.542 114.554 0.004 0.000 2.824 28 T HA 0.617 4.967 4.350 0.000 0.000 0.282 28 T C -3.070 171.626 174.700 -0.007 0.000 0.993 28 T CA -1.938 60.160 62.100 -0.002 0.000 0.967 28 T CB 2.886 71.753 68.868 -0.002 0.000 0.960 28 T HN -0.246 nan 8.240 nan 0.000 0.441 29 P HA 0.125 nan 4.420 nan 0.000 0.262 29 P C 1.145 178.432 177.300 -0.021 0.000 1.182 29 P CA -0.071 63.018 63.100 -0.018 0.000 0.761 29 P CB 0.289 31.975 31.700 -0.023 0.000 0.795 30 I N 2.955 123.513 120.570 -0.020 0.000 2.087 30 I HA -0.258 3.912 4.170 0.000 0.000 0.240 30 I C 1.732 177.825 176.117 -0.040 0.000 1.054 30 I CA 1.304 62.580 61.300 -0.039 0.000 1.311 30 I CB -0.536 37.455 38.000 -0.015 0.000 1.024 30 I HN 0.379 nan 8.210 nan 0.000 0.402 34 T N 2.113 116.650 114.554 -0.030 0.000 2.720 34 T HA -0.072 4.278 4.350 0.000 0.000 0.268 34 T C 1.751 176.543 174.700 0.153 0.000 1.037 34 T CA 1.873 63.991 62.100 0.029 0.000 1.144 34 T CB -0.177 68.703 68.868 0.020 0.000 0.864 34 T HN 0.218 nan 8.240 nan 0.000 0.444 35 I N 0.605 121.239 120.570 0.108 0.000 2.394 35 I HA -0.124 4.046 4.170 0.000 0.000 0.251 35 I C 2.775 178.981 176.117 0.148 0.000 1.136 35 I CA 0.960 62.346 61.300 0.144 0.000 1.425 35 I CB -0.350 37.683 38.000 0.055 0.000 1.079 35 I HN 0.139 nan 8.210 nan 0.000 0.425 36 R N 1.823 122.362 120.500 0.066 0.000 2.105 36 R HA -0.210 4.130 4.340 0.000 0.000 0.239 36 R C 2.427 178.721 176.300 -0.009 0.000 1.135 36 R CA 1.865 57.981 56.100 0.027 0.000 0.967 36 R CB -0.461 29.839 30.300 0.001 0.000 0.861 36 R HN 0.532 nan 8.270 nan 0.000 0.442 37 I N -1.008 119.516 120.570 -0.077 0.000 2.361 37 I HA -0.221 3.949 4.170 0.000 0.000 0.251 37 I C 0.677 176.586 176.117 -0.346 0.000 1.133 37 I CA 1.358 62.504 61.300 -0.257 0.000 1.413 37 I CB -0.199 37.535 38.000 -0.442 0.000 1.073 37 I HN 0.089 nan 8.210 nan 0.000 0.424 38 Y N 2.551 122.843 120.300 -0.013 0.000 2.462 38 Y HA 0.370 4.920 4.550 0.000 0.000 0.293 38 Y C 2.105 178.005 175.900 0.001 0.000 1.195 38 Y CA 0.161 58.255 58.100 -0.010 0.000 1.276 38 Y CB -0.975 37.474 38.460 -0.020 0.000 1.082 38 Y HN 0.368 nan 8.280 nan 0.000 0.514 39 G N 1.539 110.385 108.800 0.077 0.000 2.651 39 G HA2 -0.549 3.411 3.960 0.000 0.000 0.387 39 G HA3 -0.549 3.411 3.960 0.000 0.000 0.387 39 G C 1.143 176.089 174.900 0.077 0.000 1.291 39 G CA 1.389 46.525 45.100 0.059 0.000 0.958 39 G HN 0.458 nan 8.290 nan 0.000 0.549 40 D N 0.413 120.852 120.400 0.066 0.000 2.352 40 D HA 0.521 5.161 4.640 0.000 0.000 0.232 40 D C 1.452 177.805 176.300 0.089 0.000 1.055 40 D CA 0.967 55.009 54.000 0.071 0.000 0.891 40 D CB -0.155 40.681 40.800 0.059 0.000 0.897 40 D HN 0.571 nan 8.370 nan 0.000 0.529 41 L N 0.273 121.556 121.223 0.100 0.000 2.473 41 L HA 0.194 4.534 4.340 0.000 0.000 0.268 41 L C 0.715 177.650 176.870 0.108 0.000 1.215 41 L CA -0.313 54.588 54.840 0.102 0.000 0.823 41 L CB 0.782 42.905 42.059 0.106 0.000 1.099 41 L HN 0.233 nan 8.230 nan 0.000 0.483 42 E N 2.284 122.559 120.200 0.126 0.000 2.029 42 E HA 0.085 4.435 4.350 0.000 0.000 0.276 42 E C -0.716 175.989 176.600 0.175 0.000 1.163 42 E CA -0.034 56.490 56.400 0.208 0.000 0.909 42 E CB 0.438 30.363 29.700 0.374 0.000 1.046 42 E HN 0.339 nan 8.360 nan 0.000 0.406 43 K N 1.932 122.404 120.400 0.120 0.000 2.109 43 K HA 0.595 4.915 4.320 0.000 0.000 0.243 43 K C -0.496 176.112 176.600 0.014 0.000 1.006 43 K CA -0.778 55.530 56.287 0.034 0.000 0.917 43 K CB 0.977 33.472 32.500 -0.008 0.000 1.081 43 K HN 0.197 nan 8.250 nan 0.000 0.468 44 I N 1.567 122.095 120.570 -0.070 0.000 2.702 44 I HA 0.214 4.384 4.170 0.000 0.000 0.287 44 I C -1.853 174.173 176.117 -0.151 0.000 1.342 44 I CA -0.373 60.800 61.300 -0.213 0.000 1.063 44 I CB 1.647 39.438 38.000 -0.349 0.000 1.331 44 I HN 0.413 nan 8.210 nan 0.000 0.427 45 I N 7.597 128.081 120.570 -0.143 0.000 2.354 45 I HA 0.436 4.606 4.170 0.000 0.000 0.292 45 I C -0.497 175.568 176.117 -0.086 0.000 0.989 45 I CA -0.421 60.819 61.300 -0.099 0.000 1.188 45 I CB 1.180 39.137 38.000 -0.071 0.000 1.342 45 I HN 0.174 nan 8.210 nan 0.000 0.457 46 I N 7.567 128.097 120.570 -0.067 0.000 2.297 46 I HA 0.337 4.507 4.170 0.000 0.000 0.291 46 I C -0.139 175.967 176.117 -0.018 0.000 1.033 46 I CA -0.509 60.766 61.300 -0.043 0.000 1.253 46 I CB 0.870 38.848 38.000 -0.037 0.000 1.396 46 I HN 0.108 nan 8.210 nan 0.000 0.476 47 V N 6.020 125.940 119.914 0.011 0.000 2.513 47 V HA 0.786 4.906 4.120 0.000 0.000 0.299 47 V C 0.722 176.858 176.094 0.070 0.000 1.035 47 V CA -0.170 62.145 62.300 0.025 0.000 0.889 47 V CB 1.565 33.415 31.823 0.045 0.000 0.988 47 V HN 0.971 nan 8.190 nan 0.000 0.440 48 G N 2.487 111.228 108.800 -0.098 0.000 2.449 48 G HA2 0.095 4.055 3.960 0.000 0.000 0.192 48 G HA3 0.095 4.055 3.960 0.000 0.000 0.192 48 G C 1.049 175.481 174.900 -0.779 0.000 1.776 48 G CA 0.462 45.372 45.100 -0.318 0.000 0.699 48 G HN 0.593 nan 8.290 nan 0.000 0.745 49 K N -0.834 118.661 120.400 -1.510 0.000 2.077 49 K HA -0.164 4.156 4.320 0.000 0.000 0.213 49 K C 0.284 176.313 176.600 -0.953 0.000 1.051 49 K CA 1.659 56.950 56.287 -1.662 0.000 0.929 49 K CB -0.269 31.347 32.500 -1.472 0.000 0.715 49 K HN 0.332 nan 8.250 nan 0.000 0.451 50 Y N -0.097 119.981 120.300 -0.371 0.000 2.516 50 Y HA 0.138 4.688 4.550 0.000 0.000 0.341 50 Y C 0.778 176.577 175.900 -0.168 0.000 0.912 50 Y CA -0.825 57.144 58.100 -0.218 0.000 1.167 50 Y CB 0.632 38.980 38.460 -0.186 0.000 1.195 50 Y HN -0.151 nan 8.280 nan 0.000 0.610 51 V N -1.071 118.804 119.914 -0.065 0.000 2.277 51 V HA -0.412 3.708 4.120 0.000 0.000 0.253 51 V C 1.585 177.635 176.094 -0.074 0.000 1.067 51 V CA 2.656 64.903 62.300 -0.089 0.000 1.047 51 V CB -0.687 30.974 31.823 -0.270 0.000 0.649 51 V HN 0.534 nan 8.190 nan 0.000 0.447 52 N N 0.106 118.768 118.700 -0.065 0.000 2.104 52 N HA -0.104 4.636 4.740 0.000 0.000 0.190 52 N C 1.017 176.506 175.510 -0.034 0.000 1.024 52 N CA 1.173 54.193 53.050 -0.050 0.000 0.853 52 N CB -0.316 38.151 38.487 -0.033 0.000 1.008 52 N HN 0.619 nan 8.380 nan 0.000 0.424 56 P HA -0.063 nan 4.420 nan 0.000 0.226 56 P C 1.057 178.342 177.300 -0.026 0.000 1.146 56 P CA 1.169 64.251 63.100 -0.030 0.000 0.773 56 P CB 0.155 31.835 31.700 -0.032 0.000 0.772 57 L N -3.087 118.120 121.223 -0.027 0.000 2.616 57 L HA 0.169 4.509 4.340 0.000 0.000 0.229 57 L C 0.977 177.835 176.870 -0.019 0.000 1.110 57 L CA 0.620 55.446 54.840 -0.023 0.000 0.884 57 L CB -0.417 41.627 42.059 -0.026 0.000 1.115 57 L HN -0.097 nan 8.230 nan 0.000 0.481 61 Q N 0.228 120.021 119.800 -0.012 0.000 2.445 61 Q HA 0.553 4.893 4.340 0.000 0.000 0.281 61 Q C -0.099 175.876 176.000 -0.042 0.000 1.101 61 Q CA -0.739 55.050 55.803 -0.023 0.000 0.833 61 Q CB 2.478 31.198 28.738 -0.028 0.000 1.416 61 Q HN 0.196 nan 8.270 nan 0.000 0.451 62 I N 1.507 122.032 120.570 -0.075 0.000 2.301 62 I HA 0.213 4.383 4.170 0.000 0.000 0.292 62 I C -0.509 175.522 176.117 -0.144 0.000 1.046 62 I CA -0.548 60.678 61.300 -0.122 0.000 1.282 62 I CB 0.892 38.758 38.000 -0.222 0.000 1.409 62 I HN 0.065 nan 8.210 nan 0.000 0.484 63 V N 7.993 127.849 119.914 -0.097 0.000 2.448 63 V HA 0.432 4.552 4.120 0.000 0.000 0.295 63 V C -0.171 175.891 176.094 -0.053 0.000 1.025 63 V CA -0.579 61.677 62.300 -0.074 0.000 0.859 63 V CB 1.818 33.620 31.823 -0.035 0.000 0.988 63 V HN 0.406 nan 8.190 nan 0.000 0.431 64 I N 5.166 125.702 120.570 -0.056 0.000 2.362 64 I HA 0.342 4.512 4.170 0.000 0.000 0.289 64 I C -0.604 175.545 176.117 0.053 0.000 0.994 64 I CA -0.565 60.726 61.300 -0.016 0.000 1.158 64 I CB 1.218 39.179 38.000 -0.066 0.000 1.315 64 I HN 0.630 nan 8.210 nan 0.000 0.451 65 Y N 6.792 127.080 120.300 -0.021 0.000 2.365 65 Y HA 0.312 4.862 4.550 0.000 0.000 0.340 65 Y C 0.162 176.085 175.900 0.039 0.000 1.016 65 Y CA -0.803 57.294 58.100 -0.005 0.000 1.196 65 Y CB 0.660 39.112 38.460 -0.013 0.000 1.167 65 Y HN 0.677 nan 8.280 nan 0.000 0.509 66 N N 8.858 127.276 118.700 -0.471 0.000 2.469 66 N HA 0.206 4.946 4.740 0.000 0.000 0.239 66 N C -1.945 173.183 175.510 -0.637 0.000 1.053 66 N CA -1.939 50.890 53.050 -0.368 0.000 0.937 66 N CB 0.979 39.445 38.487 -0.036 0.000 1.163 66 N HN 0.496 nan 8.380 nan 0.000 0.509 67 P HA -0.077 nan 4.420 nan 0.000 0.234 67 P C -0.066 176.824 177.300 -0.684 0.000 1.167 67 P CA 0.762 63.419 63.100 -0.738 0.000 0.763 67 P CB -0.021 31.267 31.700 -0.686 0.000 0.835 68 F N -0.976 118.856 119.950 -0.197 0.000 2.639 68 F HA 0.196 4.723 4.527 0.000 0.000 0.302 68 F C 2.151 177.812 175.800 -0.231 0.000 1.097 68 F CA -1.072 56.797 58.000 -0.218 0.000 1.294 68 F CB -0.736 38.178 39.000 -0.142 0.000 1.027 68 F HN -0.033 nan 8.300 nan 0.000 0.550 69 W N 0.313 121.594 121.300 -0.031 0.000 2.325 69 W HA -0.299 4.361 4.660 0.000 0.000 0.299 69 W C 1.473 177.992 176.519 -0.001 0.000 1.215 69 W CA 1.408 58.740 57.345 -0.022 0.000 1.244 69 W CB -1.216 28.212 29.460 -0.054 0.000 1.140 69 W HN 0.129 nan 8.180 nan 0.000 0.523 70 N N 1.557 119.557 118.700 -1.166 0.000 2.272 70 N HA -0.259 4.481 4.740 0.000 0.000 0.185 70 N C 1.804 177.092 175.510 -0.371 0.000 1.014 70 N CA 2.092 54.500 53.050 -1.069 0.000 0.870 70 N CB -0.594 37.135 38.487 -1.264 0.000 0.975 70 N HN 0.500 nan 8.380 nan 0.000 0.433 71 E N -1.074 118.988 120.200 -0.231 0.000 2.208 71 E HA 0.066 4.416 4.350 0.000 0.000 0.193 71 E C 0.201 176.779 176.600 -0.037 0.000 0.988 71 E CA 0.591 56.935 56.400 -0.093 0.000 0.828 71 E CB 0.031 29.714 29.700 -0.028 0.000 0.763 71 E HN 0.346 nan 8.360 nan 0.000 0.478 72 G N -0.410 108.393 108.800 0.005 0.000 2.333 72 G HA2 -0.115 3.845 3.960 0.000 0.000 0.330 72 G HA3 -0.115 3.845 3.960 0.000 0.000 0.330 72 G C -0.020 174.918 174.900 0.062 0.000 1.465 72 G CA -0.305 44.818 45.100 0.038 0.000 0.996 72 G HN 0.134 nan 8.290 nan 0.000 0.655 73 I N 0.746 121.353 120.570 0.061 0.000 2.493 73 I HA -0.096 4.074 4.170 0.000 0.000 0.254 73 I C 2.777 178.912 176.117 0.030 0.000 1.160 73 I CA 2.276 63.610 61.300 0.056 0.000 1.445 73 I CB 0.056 38.085 38.000 0.048 0.000 1.086 73 I HN 0.734 nan 8.210 nan 0.000 0.433 74 S N -1.241 114.468 115.700 0.016 0.000 2.419 74 S HA -0.226 4.244 4.470 0.000 0.000 0.233 74 S C 2.019 176.613 174.600 -0.009 0.000 1.016 74 S CA 1.829 60.029 58.200 -0.001 0.000 0.974 74 S CB -0.813 62.382 63.200 -0.008 0.000 0.786 74 S HN 0.486 nan 8.310 nan 0.000 0.492 75 T N 1.332 115.886 114.554 -0.000 0.000 2.821 75 T HA -0.008 4.342 4.350 0.000 0.000 0.267 75 T C 1.950 176.659 174.700 0.014 0.000 1.046 75 T CA 1.672 63.769 62.100 -0.006 0.000 1.139 75 T CB -0.603 68.278 68.868 0.022 0.000 0.871 75 T HN 0.587 nan 8.240 nan 0.000 0.454 76 S N 0.915 116.635 115.700 0.033 0.000 2.377 76 S HA 0.171 4.641 4.470 0.000 0.000 0.223 76 S C 1.936 176.533 174.600 -0.005 0.000 1.030 76 S CA 0.371 58.587 58.200 0.026 0.000 0.970 76 S CB -0.425 62.801 63.200 0.043 0.000 0.830 76 S HN 0.384 nan 8.310 nan 0.000 0.473 77 L N 1.698 122.915 121.223 -0.010 0.000 2.043 77 L HA -0.193 4.147 4.340 0.000 0.000 0.212 77 L C 2.149 178.993 176.870 -0.043 0.000 1.075 77 L CA 1.592 56.414 54.840 -0.028 0.000 0.752 77 L CB -0.304 41.742 42.059 -0.023 0.000 0.891 77 L HN 0.316 nan 8.230 nan 0.000 0.432 78 K N -0.837 119.540 120.400 -0.038 0.000 2.155 78 K HA -0.168 4.152 4.320 0.000 0.000 0.203 78 K C 1.913 178.487 176.600 -0.044 0.000 1.052 78 K CA 0.649 56.907 56.287 -0.048 0.000 0.948 78 K CB -0.095 32.377 32.500 -0.048 0.000 0.728 78 K HN 0.152 nan 8.250 nan 0.000 0.448 79 L N 1.096 122.300 121.223 -0.031 0.000 1.994 79 L HA -0.084 4.256 4.340 0.000 0.000 0.208 79 L C 2.259 179.112 176.870 -0.028 0.000 1.071 79 L CA 1.967 56.794 54.840 -0.022 0.000 0.745 79 L CB -1.183 40.871 42.059 -0.009 0.000 0.892 79 L HN 0.214 nan 8.230 nan 0.000 0.431 80 G N -1.187 107.592 108.800 -0.036 0.000 2.422 80 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 80 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 80 G C 1.563 176.470 174.900 0.011 0.000 1.140 80 G CA 0.731 45.812 45.100 -0.031 0.000 0.775 80 G HN 0.363 nan 8.290 nan 0.000 0.545 81 L N 0.536 121.734 121.223 -0.042 0.000 2.265 81 L HA 0.101 4.441 4.340 0.000 0.000 0.215 81 L C 2.783 179.604 176.870 -0.082 0.000 1.117 81 L CA 1.205 55.975 54.840 -0.116 0.000 0.782 81 L CB -0.324 41.600 42.059 -0.226 0.000 0.914 81 L HN 0.137 nan 8.230 nan 0.000 0.441 82 R N -1.830 118.648 120.500 -0.037 0.000 2.075 82 R HA -0.184 4.156 4.340 0.000 0.000 0.232 82 R C 2.144 178.427 176.300 -0.029 0.000 1.126 82 R CA 1.688 57.776 56.100 -0.020 0.000 0.963 82 R CB -0.559 29.738 30.300 -0.005 0.000 0.858 82 R HN 0.344 nan 8.270 nan 0.000 0.435 83 F N -0.214 119.585 119.950 -0.251 0.000 2.365 83 F HA -0.102 4.425 4.527 0.000 0.000 0.300 83 F C 0.574 175.999 175.800 -0.625 0.000 1.090 83 F CA 1.156 58.881 58.000 -0.458 0.000 1.408 83 F CB 0.313 38.935 39.000 -0.631 0.000 1.060 83 F HN -0.113 nan 8.300 nan 0.000 0.534 84 F N -0.002 119.901 119.950 -0.078 0.000 2.775 84 F HA 0.206 4.733 4.527 0.000 0.000 0.313 84 F C 1.695 177.504 175.800 0.015 0.000 1.121 84 F CA -0.533 57.334 58.000 -0.222 0.000 1.206 84 F CB -0.584 38.145 39.000 -0.451 0.000 1.052 84 F HN -0.165 nan 8.300 nan 0.000 0.524 85 K N 0.666 121.148 120.400 0.137 0.000 2.113 85 K HA -0.226 4.094 4.320 0.000 0.000 0.208 85 K C 1.019 177.868 176.600 0.415 0.000 1.047 85 K CA 2.330 58.724 56.287 0.179 0.000 0.928 85 K CB -0.458 32.108 32.500 0.110 0.000 0.716 85 K HN 0.311 nan 8.250 nan 0.000 0.446 86 D N -0.745 119.871 120.400 0.361 0.000 2.328 86 D HA -0.056 4.584 4.640 0.000 0.000 0.221 86 D C -0.118 176.380 176.300 0.329 0.000 1.072 86 D CA -0.261 53.915 54.000 0.292 0.000 0.850 86 D CB -0.222 40.666 40.800 0.147 0.000 0.922 86 D HN 0.157 nan 8.370 nan 0.000 0.516 87 Y N 1.610 122.091 120.300 0.301 0.000 2.281 87 Y HA 0.098 4.648 4.550 0.000 0.000 0.337 87 Y C 1.681 177.725 175.900 0.241 0.000 1.304 87 Y CA -0.391 57.864 58.100 0.257 0.000 1.465 87 Y CB 0.683 39.304 38.460 0.269 0.000 1.350 87 Y HN -0.226 nan 8.280 nan 0.000 0.575 88 D N 0.324 120.898 120.400 0.290 0.000 2.149 88 D HA 0.117 4.757 4.640 0.000 0.000 0.201 88 D C 0.140 176.522 176.300 0.136 0.000 0.972 88 D CA 1.402 55.514 54.000 0.187 0.000 0.835 88 D CB 0.165 41.101 40.800 0.226 0.000 0.966 88 D HN 0.444 nan 8.370 nan 0.000 0.476 89 A N -0.348 122.595 122.820 0.205 0.000 2.601 89 A HA 0.536 4.856 4.320 0.000 0.000 0.291 89 A C -1.383 176.255 177.584 0.089 0.000 1.075 89 A CA -0.682 51.423 52.037 0.114 0.000 0.671 89 A CB 1.434 20.200 19.000 -0.391 0.000 1.277 89 A HN 0.008 nan 8.150 nan 0.000 0.417 90 V N -1.120 118.811 119.914 0.028 0.000 2.656 90 V HA 0.761 4.881 4.120 0.000 0.000 0.307 90 V C -0.500 175.486 176.094 -0.180 0.000 1.051 90 V CA -0.788 61.393 62.300 -0.199 0.000 0.893 90 V CB 1.587 33.256 31.823 -0.256 0.000 0.999 90 V HN 0.934 nan 8.190 nan 0.000 0.426 91 L N 4.447 125.534 121.223 -0.227 0.000 2.260 91 L HA 0.469 4.809 4.340 0.000 0.000 0.289 91 L C -0.424 176.340 176.870 -0.176 0.000 1.057 91 L CA -0.488 54.257 54.840 -0.157 0.000 0.811 91 L CB 1.614 43.601 42.059 -0.120 0.000 1.184 91 L HN 0.691 nan 8.230 nan 0.000 0.429 92 V N 5.597 125.442 119.914 -0.115 0.000 2.322 92 V HA 0.322 4.442 4.120 0.000 0.000 0.258 92 V C 0.694 176.729 176.094 -0.098 0.000 1.074 92 V CA -0.368 61.867 62.300 -0.108 0.000 0.909 92 V CB 0.701 32.486 31.823 -0.063 0.000 1.090 92 V HN 0.827 nan 8.190 nan 0.000 0.486 93 A N 6.010 128.726 122.820 -0.174 0.000 2.295 93 A HA 0.881 5.201 4.320 0.000 0.000 0.318 93 A C -0.567 176.959 177.584 -0.097 0.000 1.134 93 A CA -0.590 51.357 52.037 -0.150 0.000 0.827 93 A CB 0.793 19.531 19.000 -0.437 0.000 1.136 93 A HN 0.731 nan 8.150 nan 0.000 0.493 94 L N 1.814 123.016 121.223 -0.034 0.000 2.307 94 L HA 0.424 4.764 4.340 0.000 0.000 0.284 94 L C 1.641 178.498 176.870 -0.022 0.000 1.023 94 L CA -0.462 54.361 54.840 -0.028 0.000 0.810 94 L CB 1.765 43.811 42.059 -0.021 0.000 1.231 94 L HN 0.968 nan 8.230 nan 0.000 0.423 95 G N 1.723 110.511 108.800 -0.021 0.000 2.440 95 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 95 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 95 G C 0.500 175.391 174.900 -0.015 0.000 1.154 95 G CA 0.556 45.650 45.100 -0.009 0.000 0.767 95 G HN 0.774 nan 8.290 nan 0.000 0.552 99 F N 0.679 120.615 119.950 -0.024 0.000 2.731 99 F HA 0.203 4.730 4.527 0.000 0.000 0.298 99 F C 1.310 177.078 175.800 -0.055 0.000 1.106 99 F CA -0.520 57.456 58.000 -0.040 0.000 1.329 99 F CB -0.070 38.903 39.000 -0.045 0.000 1.100 99 F HN -0.138 nan 8.300 nan 0.000 0.592 100 V N 2.027 121.971 119.914 0.050 0.000 2.763 100 V HA 0.285 4.405 4.120 0.000 0.000 0.306 100 V C 0.448 176.509 176.094 -0.054 0.000 1.059 100 V CA -0.088 62.212 62.300 -0.001 0.000 1.138 100 V CB 0.760 32.573 31.823 -0.018 0.000 0.940 100 V HN 0.399 nan 8.190 nan 0.000 0.489 101 T N 3.229 117.753 114.554 -0.051 0.000 2.944 101 T HA 0.417 4.767 4.350 0.000 0.000 0.284 101 T C 0.903 175.535 174.700 -0.114 0.000 1.010 101 T CA -0.550 61.510 62.100 -0.066 0.000 1.025 101 T CB 1.412 70.266 68.868 -0.024 0.000 1.079 101 T HN 0.731 nan 8.240 nan 0.000 0.516 102 K N 0.154 120.486 120.400 -0.114 0.000 2.063 102 K HA -0.146 4.174 4.320 0.000 0.000 0.208 102 K C 2.200 178.757 176.600 -0.071 0.000 1.048 102 K CA 1.505 57.720 56.287 -0.121 0.000 0.928 102 K CB -0.098 32.354 32.500 -0.080 0.000 0.713 102 K HN 0.605 nan 8.250 nan 0.000 0.442 103 E N 1.175 121.352 120.200 -0.040 0.000 2.097 103 E HA -0.207 4.143 4.350 0.000 0.000 0.196 103 E C 1.679 178.274 176.600 -0.007 0.000 1.000 103 E CA 1.256 57.648 56.400 -0.014 0.000 0.804 103 E CB -0.330 29.369 29.700 -0.002 0.000 0.740 103 E HN 0.332 nan 8.360 nan 0.000 0.454 104 D N 0.229 120.621 120.400 -0.014 0.000 2.117 104 D HA -0.112 4.528 4.640 0.000 0.000 0.197 104 D C 2.123 178.423 176.300 0.001 0.000 0.987 104 D CA 0.839 54.841 54.000 0.003 0.000 0.829 104 D CB -0.163 40.636 40.800 -0.001 0.000 0.961 104 D HN 0.052 nan 8.370 nan 0.000 0.460 105 V N 1.252 121.144 119.914 -0.037 0.000 2.515 105 V HA -0.209 3.911 4.120 0.000 0.000 0.250 105 V C 2.164 178.265 176.094 0.013 0.000 1.058 105 V CA 1.409 63.698 62.300 -0.018 0.000 1.064 105 V CB -0.589 31.177 31.823 -0.095 0.000 0.675 105 V HN 0.112 nan 8.190 nan 0.000 0.461 106 N N 0.414 119.116 118.700 0.004 0.000 2.084 106 N HA -0.159 4.581 4.740 0.000 0.000 0.190 106 N C 1.809 177.340 175.510 0.035 0.000 1.030 106 N CA 1.499 54.561 53.050 0.020 0.000 0.849 106 N CB -0.130 38.364 38.487 0.012 0.000 1.012 106 N HN 0.430 nan 8.380 nan 0.000 0.423 107 K N 0.096 120.516 120.400 0.034 0.000 2.002 107 K HA -0.076 4.244 4.320 0.000 0.000 0.209 107 K C 2.045 178.679 176.600 0.057 0.000 1.048 107 K CA 1.368 57.682 56.287 0.045 0.000 0.930 107 K CB -0.252 32.276 32.500 0.047 0.000 0.714 107 K HN 0.247 nan 8.250 nan 0.000 0.438 108 I N 1.205 121.809 120.570 0.056 0.000 2.151 108 I HA -0.317 3.853 4.170 0.000 0.000 0.243 108 I C 2.294 178.453 176.117 0.071 0.000 1.080 108 I CA 1.469 62.805 61.300 0.060 0.000 1.339 108 I CB -0.409 37.622 38.000 0.052 0.000 1.039 108 I HN 0.154 nan 8.210 nan 0.000 0.409 109 I N 0.693 121.304 120.570 0.069 0.000 2.394 109 I HA -0.236 3.934 4.170 0.000 0.000 0.251 109 I C 1.866 178.062 176.117 0.131 0.000 1.136 109 I CA 1.094 62.449 61.300 0.091 0.000 1.425 109 I CB -0.541 37.504 38.000 0.076 0.000 1.079 109 I HN 0.314 nan 8.210 nan 0.000 0.425 110 N N 0.321 119.078 118.700 0.094 0.000 2.494 110 N HA -0.059 4.681 4.740 0.000 0.000 0.182 110 N C 1.514 177.074 175.510 0.084 0.000 1.076 110 N CA 1.014 54.113 53.050 0.082 0.000 0.908 110 N CB -0.064 38.456 38.487 0.055 0.000 0.967 110 N HN 0.317 nan 8.380 nan 0.000 0.449 111 T N -0.056 114.559 114.554 0.102 0.000 3.100 111 T HA 0.056 4.406 4.350 0.000 0.000 0.253 111 T C 0.301 175.080 174.700 0.132 0.000 1.118 111 T CA -0.311 61.843 62.100 0.090 0.000 1.058 111 T CB -0.153 68.763 68.868 0.079 0.000 0.953 111 T HN 0.066 nan 8.240 nan 0.000 0.515 112 F N 4.213 124.157 119.950 -0.010 0.000 2.502 112 F HA 0.367 4.894 4.527 0.000 0.000 0.371 112 F C 0.129 175.918 175.800 -0.019 0.000 1.083 112 F CA -1.023 56.966 58.000 -0.019 0.000 1.174 112 F CB 0.091 39.086 39.000 -0.009 0.000 1.096 112 F HN -0.273 nan 8.300 nan 0.000 0.545 113 K N 6.883 127.031 120.400 -0.421 0.000 2.350 113 K HA 0.407 4.727 4.320 0.000 0.000 0.241 113 K C -2.047 174.196 176.600 -0.595 0.000 0.994 113 K CA -2.073 53.926 56.287 -0.481 0.000 0.839 113 K CB 0.762 33.139 32.500 -0.204 0.000 1.244 113 K HN 0.141 nan 8.250 nan 0.000 0.443 114 P HA -0.157 nan 4.420 nan 0.000 0.219 114 P C 1.034 178.240 177.300 -0.158 0.000 1.146 114 P CA 1.665 64.592 63.100 -0.288 0.000 0.808 114 P CB 0.043 31.627 31.700 -0.192 0.000 0.779 115 N N -1.157 117.465 118.700 -0.129 0.000 2.354 115 N HA -0.068 4.672 4.740 0.000 0.000 0.179 115 N C 0.770 176.256 175.510 -0.039 0.000 1.021 115 N CA 0.579 53.588 53.050 -0.069 0.000 0.887 115 N CB -1.212 37.241 38.487 -0.057 0.000 0.974 115 N HN 0.152 nan 8.380 nan 0.000 0.437 116 c N 1.566 120.149 118.600 -0.029 0.000 2.629 116 c HA 0.292 4.862 4.570 0.000 0.000 0.410 116 c C 1.539 175.699 174.090 0.118 0.000 1.339 116 c CA -0.760 55.599 56.329 0.050 0.000 1.810 116 c CB 0.422 43.017 42.510 0.143 0.000 2.549 116 c HN 0.467 nan 8.230 nan 0.000 0.589 117 K N 1.428 121.856 120.400 0.046 0.000 2.186 117 K HA 0.199 4.519 4.320 0.000 0.000 0.202 117 K C 0.641 177.255 176.600 0.024 0.000 1.052 117 K CA 0.713 57.020 56.287 0.032 0.000 0.965 117 K CB 0.150 32.651 32.500 0.001 0.000 0.746 117 K HN 0.851 nan 8.250 nan 0.000 0.457 118 A N 0.227 123.047 122.820 -0.001 0.000 2.582 118 A HA 0.470 4.790 4.320 0.000 0.000 0.297 118 A C -1.279 176.254 177.584 -0.085 0.000 1.059 118 A CA -0.689 51.321 52.037 -0.045 0.000 0.705 118 A CB 1.373 20.347 19.000 -0.044 0.000 1.279 118 A HN -0.136 nan 8.150 nan 0.000 0.404 119 V N 2.524 122.389 119.914 -0.081 0.000 2.472 119 V HA 0.563 4.683 4.120 0.000 0.000 0.290 119 V C -0.319 175.730 176.094 -0.075 0.000 1.037 119 V CA -0.223 62.026 62.300 -0.085 0.000 0.908 119 V CB 1.378 33.196 31.823 -0.008 0.000 0.985 119 V HN 0.666 nan 8.190 nan 0.000 0.454 120 I N 6.944 127.463 120.570 -0.085 0.000 2.439 120 I HA 0.380 4.550 4.170 0.000 0.000 0.285 120 I C -2.394 173.836 176.117 0.188 0.000 1.021 120 I CA -2.029 59.313 61.300 0.070 0.000 1.091 120 I CB 2.744 40.844 38.000 0.166 0.000 1.242 120 I HN 0.433 nan 8.210 nan 0.000 0.439 121 P HA 0.153 nan 4.420 nan 0.000 0.269 121 P C -0.637 176.773 177.300 0.183 0.000 1.209 121 P CA 0.088 63.278 63.100 0.150 0.000 0.776 121 P CB 1.074 32.837 31.700 0.105 0.000 0.876 122 T N 1.549 116.206 114.554 0.173 0.000 2.903 122 T HA 0.398 4.748 4.350 0.000 0.000 0.299 122 T C -1.039 173.761 174.700 0.166 0.000 1.093 122 T CA -0.296 61.888 62.100 0.140 0.000 1.002 122 T CB 1.245 70.165 68.868 0.086 0.000 1.127 122 T HN 0.580 nan 8.240 nan 0.000 0.488 123 H N 1.947 121.026 119.070 0.015 0.000 3.287 123 H HA 0.202 4.758 4.556 0.000 0.000 0.330 123 H C -0.999 174.326 175.328 -0.007 0.000 1.064 123 H CA -0.464 55.589 56.048 0.009 0.000 1.544 123 H CB 0.371 30.142 29.762 0.015 0.000 1.918 123 H HN 0.794 nan 8.280 nan 0.000 0.477 124 K N 3.605 123.825 120.400 -0.300 0.000 3.393 124 K HA -0.242 4.078 4.320 0.000 0.000 0.272 124 K C 0.973 177.527 176.600 -0.076 0.000 1.004 124 K CA 1.013 57.174 56.287 -0.209 0.000 0.764 124 K CB -1.469 30.891 32.500 -0.234 0.000 1.373 124 K HN 1.126 nan 8.250 nan 0.000 0.458 125 G N 0.080 108.833 108.800 -0.079 0.000 2.579 125 G HA2 -0.384 3.576 3.960 0.000 0.000 0.222 125 G HA3 -0.384 3.576 3.960 0.000 0.000 0.222 125 G C -0.053 174.807 174.900 -0.067 0.000 1.201 125 G CA 0.479 45.535 45.100 -0.073 0.000 0.710 125 G HN 0.653 nan 8.290 nan 0.000 0.516 126 E N 2.334 122.524 120.200 -0.017 0.000 2.277 126 E HA 0.598 4.948 4.350 0.000 0.000 0.274 126 E C 0.342 176.957 176.600 0.025 0.000 1.022 126 E CA -0.959 55.441 56.400 -0.000 0.000 0.853 126 E CB 0.932 30.647 29.700 0.024 0.000 1.086 126 E HN 0.681 nan 8.360 nan 0.000 0.397 127 R N 1.709 122.226 120.500 0.029 0.000 2.404 127 R HA 0.578 4.918 4.340 0.000 0.000 0.291 127 R C -0.086 176.263 176.300 0.082 0.000 1.025 127 R CA -0.564 55.585 56.100 0.081 0.000 0.991 127 R CB 1.340 31.717 30.300 0.129 0.000 1.053 127 R HN 0.707 nan 8.270 nan 0.000 0.479 128 G N 1.241 110.097 108.800 0.092 0.000 3.211 128 G HA2 0.368 4.328 3.960 0.000 0.000 0.167 128 G HA3 0.368 4.328 3.960 0.000 0.000 0.167 128 G C -0.873 174.068 174.900 0.068 0.000 1.212 128 G CA -0.725 44.416 45.100 0.068 0.000 0.928 128 G HN 0.586 nan 8.290 nan 0.000 0.607 129 N N 0.397 119.131 118.700 0.057 0.000 2.405 129 N HA 0.492 5.232 4.740 0.000 0.000 0.285 129 N C -2.960 172.592 175.510 0.070 0.000 1.262 129 N CA -0.969 52.116 53.050 0.057 0.000 0.773 129 N CB 2.777 41.289 38.487 0.042 0.000 1.490 129 N HN 0.244 nan 8.380 nan 0.000 0.486 130 P HA 0.183 nan 4.420 nan 0.000 0.278 130 P C -0.573 176.759 177.300 0.053 0.000 1.238 130 P CA -0.223 62.924 63.100 0.078 0.000 0.794 130 P CB 1.147 32.928 31.700 0.135 0.000 0.955 131 V N 3.866 123.795 119.914 0.025 0.000 2.427 131 V HA 0.147 4.267 4.120 0.000 0.000 0.286 131 V C 0.425 176.504 176.094 -0.026 0.000 1.034 131 V CA -0.656 61.650 62.300 0.010 0.000 0.893 131 V CB 1.281 33.114 31.823 0.017 0.000 0.982 131 V HN 0.410 nan 8.190 nan 0.000 0.452 132 L N 7.491 128.682 121.223 -0.054 0.000 2.259 132 L HA 0.533 4.873 4.340 0.000 0.000 0.288 132 L C -0.313 176.473 176.870 -0.140 0.000 1.051 132 L CA 0.418 55.183 54.840 -0.125 0.000 0.824 132 L CB 0.320 42.270 42.059 -0.183 0.000 1.206 132 L HN 0.466 nan 8.230 nan 0.000 0.429 133 I N 3.931 124.453 120.570 -0.080 0.000 2.392 133 I HA 0.369 4.539 4.170 0.000 0.000 0.295 133 I C 0.425 176.556 176.117 0.024 0.000 0.985 133 I CA -0.522 60.778 61.300 0.000 0.000 1.221 133 I CB 1.742 39.804 38.000 0.104 0.000 1.366 133 I HN 0.705 nan 8.210 nan 0.000 0.467 134 S N 3.950 119.606 115.700 -0.074 0.000 2.616 134 S HA 0.395 4.865 4.470 0.000 0.000 0.277 134 S C 1.139 175.356 174.600 -0.638 0.000 1.234 134 S CA -0.236 57.836 58.200 -0.214 0.000 1.028 134 S CB 1.796 64.968 63.200 -0.047 0.000 0.988 134 S HN 0.730 nan 8.310 nan 0.000 0.522 135 K N 1.590 121.316 120.400 -1.124 0.000 2.242 135 K HA -0.176 4.144 4.320 0.000 0.000 0.206 135 K C 2.396 178.517 176.600 -0.799 0.000 1.045 135 K CA 2.479 57.694 56.287 -1.786 0.000 0.930 135 K CB -1.939 30.088 32.500 -0.787 0.000 0.726 135 K HN 1.066 nan 8.250 nan 0.000 0.462 136 S N 0.537 116.005 115.700 -0.388 0.000 2.370 136 S HA -0.089 4.381 4.470 0.000 0.000 0.226 136 S C 1.829 176.363 174.600 -0.110 0.000 1.033 136 S CA 1.429 59.525 58.200 -0.173 0.000 1.011 136 S CB -0.110 63.037 63.200 -0.087 0.000 0.852 136 S HN 0.350 nan 8.310 nan 0.000 0.457 137 L N 0.327 121.492 121.223 -0.096 0.000 2.554 137 L HA 0.280 4.620 4.340 0.000 0.000 0.226 137 L C 1.765 178.759 176.870 0.205 0.000 1.137 137 L CA 0.512 55.380 54.840 0.046 0.000 0.863 137 L CB -1.680 40.420 42.059 0.070 0.000 0.985 137 L HN 0.225 nan 8.230 nan 0.000 0.451 138 F N 1.253 121.214 119.950 0.020 0.000 2.161 138 F HA -0.194 4.333 4.527 0.000 0.000 0.300 138 F C 2.743 178.554 175.800 0.019 0.000 1.089 138 F CA 0.758 58.772 58.000 0.023 0.000 1.282 138 F CB -1.933 37.089 39.000 0.038 0.000 1.010 138 F HN 0.383 nan 8.300 nan 0.000 0.485 139 N N 0.407 119.225 118.700 0.198 0.000 2.104 139 N HA -0.191 4.549 4.740 0.000 0.000 0.190 139 N C 1.787 177.348 175.510 0.084 0.000 1.024 139 N CA 1.641 54.758 53.050 0.113 0.000 0.853 139 N CB -0.701 37.828 38.487 0.069 0.000 1.008 139 N HN 0.264 nan 8.380 nan 0.000 0.424 140 E N 0.263 120.513 120.200 0.083 0.000 2.051 140 E HA -0.099 4.251 4.350 0.000 0.000 0.192 140 E C 2.070 178.704 176.600 0.056 0.000 0.991 140 E CA 0.771 57.207 56.400 0.060 0.000 0.799 140 E CB -0.434 29.300 29.700 0.056 0.000 0.748 140 E HN 0.680 nan 8.360 nan 0.000 0.449 141 I N 1.642 122.258 120.570 0.077 0.000 2.286 141 I HA -0.273 3.897 4.170 0.000 0.000 0.248 141 I C 2.145 178.277 176.117 0.026 0.000 1.115 141 I CA 2.167 63.496 61.300 0.049 0.000 1.392 141 I CB -0.737 37.294 38.000 0.052 0.000 1.065 141 I HN 0.052 nan 8.210 nan 0.000 0.418 142 E N 1.369 121.590 120.200 0.035 0.000 2.118 142 E HA -0.269 4.081 4.350 0.000 0.000 0.195 142 E C 2.351 178.953 176.600 0.003 0.000 0.992 142 E CA 2.151 58.559 56.400 0.013 0.000 0.804 142 E CB -1.159 28.556 29.700 0.026 0.000 0.741 142 E HN 0.726 nan 8.360 nan 0.000 0.458 143 K N -0.157 120.251 120.400 0.013 0.000 2.211 143 K HA 0.265 4.585 4.320 0.000 0.000 0.203 143 K C 1.365 177.964 176.600 -0.002 0.000 1.050 143 K CA 0.883 57.173 56.287 0.005 0.000 0.945 143 K CB -0.773 31.734 32.500 0.013 0.000 0.732 143 K HN 0.338 nan 8.250 nan 0.000 0.451 144 L N 0.862 122.086 121.223 0.001 0.000 2.536 144 L HA 0.145 4.485 4.340 0.000 0.000 0.294 144 L C 0.562 177.423 176.870 -0.015 0.000 1.257 144 L CA 0.668 55.506 54.840 -0.002 0.000 0.850 144 L CB 0.393 42.452 42.059 0.001 0.000 1.105 144 L HN 0.459 nan 8.230 nan 0.000 0.517 145 R N 0.722 121.214 120.500 -0.014 0.000 2.795 145 R HA 0.599 4.939 4.340 0.000 0.000 0.275 145 R C 0.605 176.894 176.300 -0.018 0.000 0.981 145 R CA -0.144 55.942 56.100 -0.023 0.000 0.917 145 R CB 1.490 31.777 30.300 -0.022 0.000 1.202 145 R HN 0.836 nan 8.270 nan 0.000 0.469 146 G N 1.536 110.320 108.800 -0.027 0.000 2.685 146 G HA2 -0.417 3.543 3.960 0.000 0.000 0.329 146 G HA3 -0.417 3.543 3.960 0.000 0.000 0.329 146 G C 0.342 175.240 174.900 -0.004 0.000 1.271 146 G CA 1.087 46.175 45.100 -0.019 0.000 1.003 146 G HN 0.664 nan 8.290 nan 0.000 0.549 147 D N 0.161 120.563 120.400 0.005 0.000 2.427 147 D HA 0.403 5.043 4.640 0.000 0.000 0.224 147 D C 0.626 176.937 176.300 0.018 0.000 1.157 147 D CA -0.094 53.917 54.000 0.019 0.000 0.828 147 D CB 0.104 40.919 40.800 0.026 0.000 0.974 147 D HN 0.303 nan 8.370 nan 0.000 0.498 148 V N 0.814 120.735 119.914 0.011 0.000 2.432 148 V HA 0.546 4.666 4.120 0.000 0.000 0.271 148 V C 1.387 177.489 176.094 0.014 0.000 1.046 148 V CA -0.429 61.879 62.300 0.012 0.000 0.945 148 V CB 1.084 32.912 31.823 0.008 0.000 0.992 148 V HN 0.178 nan 8.190 nan 0.000 0.471 149 G N 3.252 112.062 108.800 0.017 0.000 2.535 149 G HA2 0.461 4.421 3.960 0.000 0.000 0.282 149 G HA3 0.461 4.421 3.960 0.000 0.000 0.282 149 G C 1.011 175.922 174.900 0.018 0.000 1.350 149 G CA 0.061 45.170 45.100 0.017 0.000 1.039 149 G HN 0.892 nan 8.290 nan 0.000 0.509 150 A N -0.947 121.883 122.820 0.018 0.000 2.119 150 A HA 0.058 4.378 4.320 0.000 0.000 0.216 150 A C 2.224 179.825 177.584 0.029 0.000 1.152 150 A CA 1.332 53.383 52.037 0.023 0.000 0.708 150 A CB -0.338 18.675 19.000 0.020 0.000 0.805 150 A HN 0.615 nan 8.150 nan 0.000 0.460 151 R N -0.160 120.357 120.500 0.029 0.000 2.200 151 R HA -0.104 4.236 4.340 0.000 0.000 0.234 151 R C 1.505 177.826 176.300 0.035 0.000 1.127 151 R CA 1.601 57.723 56.100 0.036 0.000 0.989 151 R CB -0.368 29.953 30.300 0.035 0.000 0.869 151 R HN 0.315 nan 8.270 nan 0.000 0.459 152 V N 0.732 120.664 119.914 0.029 0.000 2.358 152 V HA -0.211 3.909 4.120 0.000 0.000 0.246 152 V C 2.150 178.262 176.094 0.030 0.000 1.047 152 V CA 1.686 64.003 62.300 0.027 0.000 1.035 152 V CB -0.291 31.545 31.823 0.022 0.000 0.658 152 V HN 0.340 nan 8.190 nan 0.000 0.452 153 I N -0.469 120.119 120.570 0.031 0.000 2.676 153 I HA -0.149 4.022 4.170 0.000 0.000 0.259 153 I C 2.122 178.260 176.117 0.036 0.000 1.194 153 I CA 1.200 62.520 61.300 0.033 0.000 1.473 153 I CB -0.224 37.798 38.000 0.037 0.000 1.096 153 I HN 0.259 nan 8.210 nan 0.000 0.443 154 L N 0.480 121.727 121.223 0.040 0.000 2.240 154 L HA -0.039 4.301 4.340 0.000 0.000 0.211 154 L C 1.501 178.406 176.870 0.059 0.000 1.106 154 L CA 0.745 55.613 54.840 0.047 0.000 0.793 154 L CB -0.460 41.632 42.059 0.055 0.000 0.927 154 L HN 0.311 nan 8.230 nan 0.000 0.446 155 N N 0.651 119.382 118.700 0.053 0.000 2.383 155 N HA -0.031 4.709 4.740 0.000 0.000 0.192 155 N C 1.114 176.651 175.510 0.045 0.000 1.141 155 N CA 0.555 53.638 53.050 0.054 0.000 0.851 155 N CB 0.243 38.758 38.487 0.045 0.000 0.976 155 N HN 0.294 nan 8.380 nan 0.000 0.465 156 K N 0.523 120.947 120.400 0.040 0.000 2.646 156 K HA 0.288 4.608 4.320 0.000 0.000 0.206 156 K C 0.264 176.883 176.600 0.031 0.000 1.069 156 K CA -0.256 56.050 56.287 0.033 0.000 1.067 156 K CB -0.480 32.036 32.500 0.027 0.000 0.807 156 K HN 0.376 nan 8.250 nan 0.000 0.482 157 I N -4.055 116.537 120.570 0.037 0.000 2.545 157 I HA 0.727 4.897 4.170 0.000 0.000 0.292 157 I C 0.201 176.341 176.117 0.038 0.000 1.040 157 I CA -1.422 59.896 61.300 0.031 0.000 1.068 157 I CB 1.763 39.777 38.000 0.023 0.000 1.251 157 I HN 0.002 nan 8.210 nan 0.000 0.424 158 K N 5.258 125.677 120.400 0.031 0.000 2.473 158 K HA 0.152 4.472 4.320 0.000 0.000 0.277 158 K C 0.533 177.161 176.600 0.047 0.000 1.052 158 K CA 0.561 56.869 56.287 0.036 0.000 1.114 158 K CB -0.687 31.827 32.500 0.024 0.000 0.869 158 K HN 0.729 nan 8.250 nan 0.000 0.481 159 I N 1.703 122.317 120.570 0.073 0.000 2.502 159 I HA -0.221 3.949 4.170 0.000 0.000 0.258 159 I C 2.668 178.837 176.117 0.086 0.000 1.172 159 I CA 1.715 63.086 61.300 0.117 0.000 1.430 159 I CB -0.606 37.477 38.000 0.137 0.000 1.086 159 I HN 0.820 nan 8.210 nan 0.000 0.440 160 E N 1.419 121.650 120.200 0.051 0.000 2.512 160 E HA -0.063 4.287 4.350 0.000 0.000 0.195 160 E C 1.454 178.062 176.600 0.012 0.000 1.083 160 E CA 0.588 57.008 56.400 0.034 0.000 0.873 160 E CB -0.620 29.095 29.700 0.025 0.000 0.897 160 E HN 0.733 nan 8.360 nan 0.000 0.514 161 E N -1.471 118.731 120.200 0.003 0.000 2.606 161 E HA 0.226 4.576 4.350 0.000 0.000 0.224 161 E C -0.266 176.298 176.600 -0.060 0.000 0.930 161 E CA -0.397 55.992 56.400 -0.019 0.000 1.125 161 E CB 0.663 30.358 29.700 -0.007 0.000 1.123 161 E HN 0.304 nan 8.360 nan 0.000 0.522 162 L N 0.311 121.469 121.223 -0.109 0.000 2.454 162 L HA 0.295 4.635 4.340 0.000 0.000 0.256 162 L C -0.380 176.237 176.870 -0.421 0.000 1.136 162 L CA -0.272 54.385 54.840 -0.307 0.000 0.804 162 L CB 1.160 42.950 42.059 -0.448 0.000 1.181 162 L HN 0.014 nan 8.230 nan 0.000 0.469 163 c N 1.214 119.446 118.600 -0.613 0.000 2.522 163 c HA 0.562 5.132 4.570 0.000 0.000 0.344 163 c C -0.476 173.323 174.090 -0.485 0.000 1.104 163 c CA -1.060 55.028 56.329 -0.402 0.000 1.317 163 c CB -0.257 42.179 42.510 -0.124 0.000 1.896 163 c HN 0.410 nan 8.230 nan 0.000 0.443 164 F N 4.326 124.303 119.950 0.045 0.000 2.461 164 F HA 0.866 5.393 4.527 0.000 0.000 0.332 164 F C 0.539 176.364 175.800 0.041 0.000 1.073 164 F CA -1.064 56.962 58.000 0.042 0.000 1.017 164 F CB 0.914 39.934 39.000 0.033 0.000 1.301 164 F HN 0.379 nan 8.300 nan 0.000 0.492 165 I N -1.517 119.205 120.570 0.254 0.000 2.771 165 I HA 0.299 4.469 4.170 0.000 0.000 0.291 165 I C -1.344 174.852 176.117 0.132 0.000 1.527 165 I CA -0.860 60.531 61.300 0.151 0.000 1.024 165 I CB 1.598 39.662 38.000 0.107 0.000 1.388 165 I HN 0.429 nan 8.210 nan 0.000 0.447 166 E N 3.464 123.721 120.200 0.095 0.000 2.223 166 E HA 0.442 4.792 4.350 0.000 0.000 0.282 166 E C -0.666 175.994 176.600 0.101 0.000 1.046 166 E CA 0.029 56.479 56.400 0.084 0.000 0.857 166 E CB 1.759 31.479 29.700 0.033 0.000 1.055 166 E HN 0.675 nan 8.360 nan 0.000 0.409 167 C N 1.397 120.782 119.300 0.140 0.000 2.967 167 C HA 0.456 4.916 4.460 0.000 0.000 0.372 167 C C 1.006 176.111 174.990 0.191 0.000 1.455 167 C CA -0.775 58.317 59.018 0.123 0.000 1.638 167 C CB 1.074 28.868 27.740 0.089 0.000 2.096 167 C HN 0.852 nan 8.230 nan 0.000 0.466 168 S N 0.575 116.338 115.700 0.104 0.000 2.612 168 S HA 0.051 4.521 4.470 0.000 0.000 0.253 168 S C 0.843 175.312 174.600 -0.218 0.000 1.346 168 S CA 0.453 58.686 58.200 0.054 0.000 0.976 168 S CB 0.028 63.231 63.200 0.006 0.000 0.949 168 S HN 0.909 nan 8.310 nan 0.000 0.584 169 E N -0.055 119.845 120.200 -0.501 0.000 2.347 169 E HA 0.030 4.380 4.350 0.000 0.000 0.196 169 E C 1.780 178.191 176.600 -0.315 0.000 1.008 169 E CA 0.716 56.615 56.400 -0.835 0.000 0.852 169 E CB -1.018 28.346 29.700 -0.561 0.000 0.783 169 E HN 0.790 nan 8.360 nan 0.000 0.505 170 G N 1.320 110.037 108.800 -0.138 0.000 2.501 170 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 170 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 170 G C 1.538 176.449 174.900 0.019 0.000 1.114 170 G CA 0.640 45.750 45.100 0.018 0.000 0.757 170 G HN 0.246 nan 8.290 nan 0.000 0.559 171 V N 0.202 120.096 119.914 -0.033 0.000 3.305 171 V HA 0.106 4.226 4.120 0.000 0.000 0.269 171 V C 2.169 178.267 176.094 0.007 0.000 1.157 171 V CA 0.959 63.264 62.300 0.007 0.000 1.157 171 V CB -0.110 31.732 31.823 0.031 0.000 0.772 171 V HN 0.398 nan 8.190 nan 0.000 0.498 172 L N -1.403 119.803 121.223 -0.029 0.000 2.749 172 L HA 0.390 4.730 4.340 0.000 0.000 0.242 172 L C 0.463 177.333 176.870 0.001 0.000 1.103 172 L CA 0.171 55.004 54.840 -0.013 0.000 0.906 172 L CB 0.563 42.602 42.059 -0.033 0.000 1.228 172 L HN 0.140 nan 8.230 nan 0.000 0.517 173 I N 1.014 121.599 120.570 0.026 0.000 2.385 173 I HA 0.198 4.368 4.170 0.000 0.000 0.294 173 I C -0.696 175.515 176.117 0.157 0.000 0.988 173 I CA -0.462 60.887 61.300 0.082 0.000 1.265 173 I CB 1.423 39.469 38.000 0.078 0.000 1.388 173 I HN 0.095 nan 8.210 nan 0.000 0.480 174 D N 4.829 125.288 120.400 0.099 0.000 2.547 174 D HA 0.359 4.999 4.640 0.000 0.000 0.231 174 D C 0.920 177.241 176.300 0.035 0.000 1.099 174 D CA -0.716 53.294 54.000 0.016 0.000 0.901 174 D CB 1.241 41.978 40.800 -0.105 0.000 1.478 174 D HN 0.182 nan 8.370 nan 0.000 0.471 175 I N 0.770 121.309 120.570 -0.052 0.000 2.141 175 I HA -0.338 3.832 4.170 0.000 0.000 0.243 175 I C 1.356 177.483 176.117 0.016 0.000 1.035 175 I CA 1.702 63.019 61.300 0.028 0.000 1.302 175 I CB -1.078 36.925 38.000 0.004 0.000 1.006 175 I HN 0.601 nan 8.210 nan 0.000 0.413 176 D N 0.995 121.295 120.400 -0.166 0.000 2.084 176 D HA -0.181 4.459 4.640 0.000 0.000 0.194 176 D C 2.256 178.554 176.300 -0.004 0.000 0.990 176 D CA 2.327 56.296 54.000 -0.053 0.000 0.826 176 D CB -0.182 40.547 40.800 -0.117 0.000 0.971 176 D HN 0.458 nan 8.370 nan 0.000 0.453 177 K N 1.257 121.645 120.400 -0.020 0.000 2.228 177 K HA -0.124 4.196 4.320 0.000 0.000 0.205 177 K C 1.485 178.084 176.600 -0.002 0.000 1.045 177 K CA 1.925 58.209 56.287 -0.005 0.000 0.931 177 K CB -1.189 31.308 32.500 -0.005 0.000 0.727 177 K HN 0.468 nan 8.250 nan 0.000 0.458 178 K N 0.000 120.413 120.400 0.021 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 178 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543