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 2tnf_1_A DATA FIRST_RESID 9 DATA SEQUENCE SDKPVAHVVA NHQVEEQLEW LSQRANALLA NGMDLKDNQL VVPADGLYLV DATA SEQUENCE YSQVLFKGQG cPDYXVLLTH TVSRFAISYQ EKVNLLSAVK SPcPKDTPEG DATA SEQUENCE AELKPWYEPI YLGGVFQLEK GDQLSAEVNL PKYLDFAESG QVYFGVIAL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.600 174.600 0.001 0.000 1.055 9 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 9 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 10 D N 0.983 121.383 120.400 -0.001 0.000 2.398 10 D HA 0.222 4.862 4.640 0.000 0.000 0.210 10 D C 0.075 176.377 176.300 0.003 0.000 1.094 10 D CA -0.106 53.895 54.000 0.002 0.000 0.839 10 D CB -0.010 40.790 40.800 0.000 0.000 0.963 10 D HN 0.128 nan 8.370 nan 0.000 0.506 11 K N 1.907 122.307 120.400 -0.000 0.000 2.326 11 K HA 0.275 4.595 4.320 0.000 0.000 0.275 11 K C -2.440 174.172 176.600 0.020 0.000 1.018 11 K CA -1.913 54.373 56.287 -0.003 0.000 0.962 11 K CB 0.443 32.933 32.500 -0.017 0.000 0.953 11 K HN 0.045 nan 8.250 nan 0.000 0.475 12 P HA -0.040 nan 4.420 nan 0.000 0.264 12 P C -0.763 176.586 177.300 0.082 0.000 1.193 12 P CA -0.051 63.098 63.100 0.081 0.000 0.763 12 P CB 0.545 32.346 31.700 0.170 0.000 0.810 13 V N 0.286 120.229 119.914 0.049 0.000 2.932 13 V HA 0.945 5.065 4.120 0.000 0.000 0.307 13 V C -1.187 174.906 176.094 -0.001 0.000 1.147 13 V CA -1.277 61.047 62.300 0.040 0.000 0.951 13 V CB 1.846 33.695 31.823 0.043 0.000 1.031 13 V HN 0.595 nan 8.190 nan 0.000 0.426 14 A N 2.447 125.246 122.820 -0.035 0.000 2.517 14 A HA 0.872 5.192 4.320 0.000 0.000 0.297 14 A C -1.326 176.203 177.584 -0.092 0.000 1.050 14 A CA -0.395 51.582 52.037 -0.100 0.000 0.694 14 A CB 1.633 20.495 19.000 -0.230 0.000 1.277 14 A HN 1.935 nan 8.150 nan 0.000 0.400 15 H N 1.058 120.053 119.070 -0.125 0.000 3.162 15 H HA 0.526 5.082 4.556 0.000 0.000 0.309 15 H C -0.944 174.357 175.328 -0.046 0.000 1.156 15 H CA -0.301 55.702 56.048 -0.075 0.000 1.586 15 H CB 1.034 30.820 29.762 0.039 0.000 1.740 15 H HN 0.899 nan 8.280 nan 0.000 0.525 16 V N 3.011 122.723 119.914 -0.336 0.000 2.713 16 V HA 0.824 4.944 4.120 0.000 0.000 0.307 16 V C -0.062 176.043 176.094 0.018 0.000 1.052 16 V CA -0.414 61.817 62.300 -0.116 0.000 0.967 16 V CB 1.363 33.132 31.823 -0.091 0.000 1.019 16 V HN 0.539 nan 8.190 nan 0.000 0.459 17 V N 0.419 120.490 119.914 0.261 0.000 3.046 17 V HA 1.003 5.123 4.120 0.000 0.000 0.316 17 V C 0.419 176.755 176.094 0.402 0.000 1.104 17 V CA -0.506 62.032 62.300 0.396 0.000 1.006 17 V CB 1.341 33.324 31.823 0.266 0.000 1.058 17 V HN 1.774 nan 8.190 nan 0.000 0.440 18 A N 2.236 125.187 122.820 0.220 0.000 2.462 18 A HA 0.393 4.713 4.320 0.000 0.000 0.243 18 A C 0.425 177.813 177.584 -0.326 0.000 1.076 18 A CA -0.035 51.842 52.037 -0.268 0.000 0.773 18 A CB -0.258 18.433 19.000 -0.514 0.000 1.010 18 A HN 1.100 nan 8.150 nan 0.000 0.493 19 N N 1.353 119.789 118.700 -0.439 0.000 2.452 19 N HA -0.023 4.718 4.740 0.000 0.000 0.266 19 N C 1.063 176.225 175.510 -0.581 0.000 1.175 19 N CA 0.034 52.890 53.050 -0.324 0.000 0.945 19 N CB 0.378 38.691 38.487 -0.289 0.000 1.063 19 N HN 0.723 nan 8.380 nan 0.000 0.472 20 H N 2.683 121.542 119.070 -0.351 0.000 2.551 20 H HA 0.093 4.649 4.556 0.000 0.000 0.266 20 H C 0.518 175.842 175.328 -0.006 0.000 0.964 20 H CA 0.511 56.457 56.048 -0.169 0.000 1.180 20 H CB 0.238 30.008 29.762 0.012 0.000 1.408 20 H HN 0.638 nan 8.280 nan 0.000 0.563 21 Q N 1.296 120.695 119.800 -0.668 0.000 2.172 21 Q HA 0.027 4.367 4.340 0.000 0.000 0.200 21 Q C 0.681 176.585 176.000 -0.160 0.000 0.964 21 Q CA 1.253 56.805 55.803 -0.418 0.000 0.855 21 Q CB 0.418 28.910 28.738 -0.409 0.000 0.918 21 Q HN 0.412 nan 8.270 nan 0.000 0.444 22 V N 0.148 119.987 119.914 -0.126 0.000 2.334 22 V HA 0.321 4.441 4.120 0.000 0.000 0.281 22 V C -0.342 175.810 176.094 0.097 0.000 1.016 22 V CA -0.989 61.288 62.300 -0.038 0.000 0.832 22 V CB 1.341 33.121 31.823 -0.072 0.000 0.999 22 V HN -0.052 nan 8.190 nan 0.000 0.439 23 E N 3.373 123.633 120.200 0.100 0.000 2.392 23 E HA 0.238 4.588 4.350 0.000 0.000 0.259 23 E C 0.612 177.244 176.600 0.054 0.000 1.108 23 E CA 0.005 56.474 56.400 0.116 0.000 0.916 23 E CB 0.344 30.043 29.700 -0.001 0.000 0.989 23 E HN 0.836 nan 8.360 nan 0.000 0.432 24 E N -0.729 119.470 120.200 -0.001 0.000 3.286 24 E HA -0.260 4.090 4.350 0.000 0.000 0.292 24 E C -0.495 176.113 176.600 0.014 0.000 0.928 24 E CA 0.933 57.311 56.400 -0.037 0.000 0.982 24 E CB -1.653 28.003 29.700 -0.072 0.000 1.500 24 E HN 0.587 nan 8.360 nan 0.000 0.441 25 Q N -0.339 119.511 119.800 0.084 0.000 2.379 25 Q HA 0.622 4.962 4.340 0.000 0.000 0.278 25 Q C -1.114 174.892 176.000 0.009 0.000 1.068 25 Q CA -0.964 54.851 55.803 0.021 0.000 0.816 25 Q CB 2.088 30.808 28.738 -0.030 0.000 1.387 25 Q HN 0.062 nan 8.270 nan 0.000 0.413 26 L N 2.138 123.282 121.223 -0.132 0.000 2.301 26 L HA 0.398 4.738 4.340 0.000 0.000 0.278 26 L C -1.104 175.443 176.870 -0.539 0.000 1.022 26 L CA 0.190 54.810 54.840 -0.368 0.000 0.854 26 L CB 1.031 42.861 42.059 -0.381 0.000 1.226 26 L HN 0.646 nan 8.230 nan 0.000 0.429 27 E N 4.600 124.460 120.200 -0.567 0.000 2.185 27 E HA 0.237 4.587 4.350 0.000 0.000 0.261 27 E C -1.500 174.870 176.600 -0.384 0.000 0.879 27 E CA -0.662 55.492 56.400 -0.408 0.000 0.756 27 E CB 0.740 30.300 29.700 -0.234 0.000 1.152 27 E HN 0.599 nan 8.360 nan 0.000 0.416 28 W N 5.065 126.353 121.300 -0.021 0.000 2.238 28 W HA 0.348 5.008 4.660 0.000 0.000 0.321 28 W C -0.155 176.358 176.519 -0.010 0.000 1.293 28 W CA -0.619 56.730 57.345 0.007 0.000 1.204 28 W CB 0.666 30.179 29.460 0.087 0.000 1.167 28 W HN 0.278 nan 8.180 nan 0.000 0.553 29 L N 2.434 123.814 121.223 0.261 0.000 2.370 29 L HA 0.355 4.695 4.340 0.000 0.000 0.266 29 L C 0.899 177.842 176.870 0.122 0.000 1.002 29 L CA -0.681 54.242 54.840 0.139 0.000 0.818 29 L CB 2.242 44.356 42.059 0.091 0.000 1.325 29 L HN 0.589 nan 8.230 nan 0.000 0.418 30 S N -0.830 114.917 115.700 0.079 0.000 2.505 30 S HA 0.066 4.537 4.470 0.000 0.000 0.216 30 S C 0.659 175.293 174.600 0.057 0.000 1.018 30 S CA -0.297 57.938 58.200 0.059 0.000 0.911 30 S CB 0.245 63.465 63.200 0.032 0.000 0.818 30 S HN 0.598 nan 8.310 nan 0.000 0.497 31 Q N 2.216 122.049 119.800 0.055 0.000 3.254 31 Q HA 0.382 4.722 4.340 0.000 0.000 0.315 31 Q C -0.544 175.489 176.000 0.055 0.000 1.405 31 Q CA 0.325 56.157 55.803 0.047 0.000 0.966 31 Q CB -0.128 28.634 28.738 0.040 0.000 1.706 31 Q HN 0.356 nan 8.270 nan 0.000 0.525 32 R N -0.508 120.027 120.500 0.059 0.000 2.707 32 R HA 0.558 4.898 4.340 0.000 0.000 0.272 32 R C -0.906 175.424 176.300 0.050 0.000 1.011 32 R CA -0.816 55.317 56.100 0.056 0.000 0.893 32 R CB 1.392 31.736 30.300 0.073 0.000 1.233 32 R HN 0.272 nan 8.270 nan 0.000 0.464 33 A N 1.881 124.722 122.820 0.034 0.000 2.511 33 A HA 0.188 4.508 4.320 0.000 0.000 0.242 33 A C 0.379 177.986 177.584 0.038 0.000 1.069 33 A CA 0.231 52.284 52.037 0.026 0.000 0.763 33 A CB -0.104 18.904 19.000 0.013 0.000 1.001 33 A HN 0.822 nan 8.150 nan 0.000 0.498 34 N N -1.593 117.124 118.700 0.028 0.000 2.782 34 N HA -0.190 4.550 4.740 0.000 0.000 0.251 34 N C 0.035 175.594 175.510 0.081 0.000 1.101 34 N CA 1.240 54.302 53.050 0.021 0.000 0.764 34 N CB -1.707 36.779 38.487 -0.002 0.000 1.122 34 N HN 1.239 nan 8.380 nan 0.000 0.561 35 A N 0.094 122.981 122.820 0.111 0.000 2.322 35 A HA 0.915 5.235 4.320 0.000 0.000 0.327 35 A C -0.134 177.515 177.584 0.108 0.000 1.134 35 A CA -0.424 51.719 52.037 0.177 0.000 0.831 35 A CB 1.390 20.475 19.000 0.142 0.000 1.288 35 A HN 0.143 nan 8.150 nan 0.000 0.472 36 L N -0.018 121.272 121.223 0.110 0.000 2.465 36 L HA 0.673 5.013 4.340 0.000 0.000 0.257 36 L C -1.620 175.264 176.870 0.023 0.000 0.988 36 L CA -0.673 54.202 54.840 0.060 0.000 0.827 36 L CB 2.510 44.608 42.059 0.065 0.000 1.397 36 L HN 0.605 nan 8.230 nan 0.000 0.410 37 L N 2.527 123.754 121.223 0.007 0.000 2.740 37 L HA 0.776 5.116 4.340 0.000 0.000 0.250 37 L C -1.202 175.666 176.870 -0.005 0.000 0.997 37 L CA 0.247 55.077 54.840 -0.016 0.000 0.968 37 L CB 1.138 43.186 42.059 -0.018 0.000 1.248 37 L HN 0.703 nan 8.230 nan 0.000 0.476 38 A N 2.403 125.222 122.820 -0.002 0.000 2.564 38 A HA 0.757 5.077 4.320 0.000 0.000 0.288 38 A C -0.042 177.548 177.584 0.011 0.000 1.164 38 A CA -0.304 51.737 52.037 0.006 0.000 0.712 38 A CB 1.114 20.119 19.000 0.010 0.000 1.303 38 A HN 0.598 nan 8.150 nan 0.000 0.418 39 N N -0.625 118.083 118.700 0.013 0.000 2.721 39 N HA -0.214 4.526 4.740 0.000 0.000 0.249 39 N C 0.928 176.453 175.510 0.025 0.000 1.072 39 N CA 2.687 55.748 53.050 0.018 0.000 0.710 39 N CB -1.266 37.233 38.487 0.020 0.000 0.993 39 N HN 2.262 nan 8.380 nan 0.000 0.547 40 G N -2.089 106.722 108.800 0.018 0.000 2.259 40 G HA2 -0.278 3.683 3.960 0.000 0.000 0.217 40 G HA3 -0.278 3.683 3.960 0.000 0.000 0.217 40 G C 0.161 175.067 174.900 0.011 0.000 1.001 40 G CA 0.229 45.341 45.100 0.021 0.000 0.627 40 G HN 0.220 nan 8.290 nan 0.000 0.501 41 M N 1.464 121.066 119.600 0.003 0.000 2.249 41 M HA 0.483 4.963 4.480 0.000 0.000 0.340 41 M C -0.101 176.176 176.300 -0.039 0.000 1.166 41 M CA 0.203 55.483 55.300 -0.032 0.000 1.115 41 M CB 0.696 33.263 32.600 -0.056 0.000 1.606 41 M HN 0.341 nan 8.290 nan 0.000 0.448 42 D N 2.061 122.429 120.400 -0.053 0.000 2.527 42 D HA 0.601 5.241 4.640 0.000 0.000 0.233 42 D C -1.893 174.377 176.300 -0.050 0.000 1.063 42 D CA -0.561 53.417 54.000 -0.037 0.000 0.880 42 D CB 1.737 42.525 40.800 -0.020 0.000 1.457 42 D HN 0.391 nan 8.370 nan 0.000 0.475 43 L N 2.563 123.771 121.223 -0.026 0.000 2.319 43 L HA 0.574 4.914 4.340 0.000 0.000 0.281 43 L C -1.216 175.664 176.870 0.016 0.000 1.005 43 L CA -0.306 54.529 54.840 -0.007 0.000 0.828 43 L CB 0.879 42.943 42.059 0.008 0.000 1.227 43 L HN 0.410 nan 8.230 nan 0.000 0.415 44 K N 4.011 124.426 120.400 0.025 0.000 2.535 44 K HA 0.380 4.700 4.320 0.000 0.000 0.250 44 K C -0.942 175.678 176.600 0.034 0.000 0.948 44 K CA -0.407 55.895 56.287 0.024 0.000 0.796 44 K CB 1.188 33.696 32.500 0.013 0.000 1.216 44 K HN 0.648 nan 8.250 nan 0.000 0.432 45 D N 3.209 123.626 120.400 0.029 0.000 2.708 45 D HA -0.217 4.423 4.640 0.000 0.000 0.236 45 D C -0.281 176.053 176.300 0.056 0.000 1.146 45 D CA 1.481 55.496 54.000 0.024 0.000 0.662 45 D CB -0.919 39.879 40.800 -0.003 0.000 1.059 45 D HN 0.950 nan 8.370 nan 0.000 0.428 46 N N -0.806 117.955 118.700 0.102 0.000 2.800 46 N HA -0.238 4.502 4.740 0.000 0.000 0.250 46 N C -0.791 174.897 175.510 0.296 0.000 1.078 46 N CA 1.656 54.830 53.050 0.208 0.000 0.804 46 N CB -0.446 38.129 38.487 0.148 0.000 1.135 46 N HN 0.620 nan 8.380 nan 0.000 0.565 47 Q N -0.138 119.770 119.800 0.180 0.000 2.377 47 Q HA 0.576 4.916 4.340 0.000 0.000 0.271 47 Q C -0.504 175.539 176.000 0.072 0.000 1.077 47 Q CA -0.798 55.106 55.803 0.170 0.000 0.820 47 Q CB 1.887 30.685 28.738 0.099 0.000 1.347 47 Q HN 0.180 nan 8.270 nan 0.000 0.444 48 L N 2.125 123.355 121.223 0.011 0.000 2.265 48 L HA 0.415 4.755 4.340 0.000 0.000 0.288 48 L C -0.767 176.030 176.870 -0.122 0.000 1.058 48 L CA -0.778 53.959 54.840 -0.172 0.000 0.809 48 L CB 1.025 42.786 42.059 -0.497 0.000 1.179 48 L HN 0.310 nan 8.230 nan 0.000 0.429 49 V N 4.353 124.203 119.914 -0.106 0.000 2.398 49 V HA 0.289 4.409 4.120 0.000 0.000 0.286 49 V C 0.190 176.208 176.094 -0.127 0.000 1.026 49 V CA -0.865 61.384 62.300 -0.086 0.000 0.868 49 V CB 1.718 33.520 31.823 -0.034 0.000 0.982 49 V HN 0.520 nan 8.190 nan 0.000 0.443 50 V N 3.942 123.746 119.914 -0.183 0.000 2.546 50 V HA 0.457 4.577 4.120 0.000 0.000 0.284 50 V C -1.219 174.841 176.094 -0.057 0.000 1.050 50 V CA -1.335 60.834 62.300 -0.218 0.000 0.981 50 V CB 1.176 32.650 31.823 -0.583 0.000 0.990 50 V HN 0.722 nan 8.190 nan 0.000 0.474 51 P HA 0.299 nan 4.420 nan 0.000 0.245 51 P C 0.237 177.585 177.300 0.081 0.000 1.206 51 P CA 0.961 64.091 63.100 0.051 0.000 0.781 51 P CB 0.585 32.319 31.700 0.056 0.000 0.994 52 A N -0.596 122.309 122.820 0.142 0.000 2.601 52 A HA 0.478 4.798 4.320 0.000 0.000 0.291 52 A C -1.484 176.223 177.584 0.206 0.000 1.075 52 A CA -0.661 51.461 52.037 0.142 0.000 0.671 52 A CB 0.369 19.438 19.000 0.114 0.000 1.277 52 A HN -0.204 nan 8.150 nan 0.000 0.417 53 D N 0.073 120.556 120.400 0.138 0.000 2.399 53 D HA 0.529 5.169 4.640 0.000 0.000 0.241 53 D C 0.638 177.026 176.300 0.147 0.000 1.133 53 D CA 2.006 56.092 54.000 0.143 0.000 0.890 53 D CB 1.204 42.054 40.800 0.083 0.000 1.201 53 D HN 1.329 nan 8.370 nan 0.000 0.432 54 G N -0.107 108.795 108.800 0.170 0.000 2.359 54 G HA2 0.179 4.139 3.960 0.000 0.000 0.293 54 G HA3 0.179 4.139 3.960 0.000 0.000 0.293 54 G C -1.550 173.360 174.900 0.018 0.000 1.300 54 G CA -1.044 44.066 45.100 0.016 0.000 0.888 54 G HN 0.376 nan 8.290 nan 0.000 0.541 55 L N 0.247 121.380 121.223 -0.150 0.000 2.326 55 L HA 0.639 4.979 4.340 0.000 0.000 0.278 55 L C -0.804 175.902 176.870 -0.273 0.000 1.092 55 L CA -0.546 54.245 54.840 -0.080 0.000 0.810 55 L CB 0.925 42.940 42.059 -0.073 0.000 1.153 55 L HN 0.540 nan 8.230 nan 0.000 0.439 56 Y N 2.695 123.039 120.300 0.073 0.000 2.457 56 Y HA 0.379 4.929 4.550 0.000 0.000 0.343 56 Y C -0.410 175.563 175.900 0.122 0.000 0.994 56 Y CA -0.885 57.265 58.100 0.083 0.000 1.031 56 Y CB 2.029 40.536 38.460 0.078 0.000 1.246 56 Y HN 0.316 nan 8.280 nan 0.000 0.449 57 L N 4.284 125.666 121.223 0.265 0.000 2.290 57 L HA 0.716 5.056 4.340 0.000 0.000 0.284 57 L C -1.141 175.917 176.870 0.312 0.000 1.078 57 L CA -0.311 54.688 54.840 0.264 0.000 0.815 57 L CB 0.525 42.728 42.059 0.241 0.000 1.162 57 L HN 0.424 nan 8.230 nan 0.000 0.435 58 V N 6.819 126.941 119.914 0.345 0.000 2.540 58 V HA 0.596 4.716 4.120 0.000 0.000 0.302 58 V C -0.846 175.418 176.094 0.284 0.000 1.035 58 V CA -0.524 61.913 62.300 0.227 0.000 0.873 58 V CB 1.201 33.173 31.823 0.248 0.000 0.992 58 V HN 0.793 nan 8.190 nan 0.000 0.428 59 Y N 1.699 122.105 120.300 0.177 0.000 2.638 59 Y HA 0.891 5.441 4.550 0.000 0.000 0.335 59 Y C -0.624 175.316 175.900 0.066 0.000 1.155 59 Y CA -1.164 56.982 58.100 0.077 0.000 1.046 59 Y CB 1.912 40.460 38.460 0.147 0.000 1.303 59 Y HN 0.569 nan 8.280 nan 0.000 0.460 60 S N 1.052 116.753 115.700 0.001 0.000 2.543 60 S HA 0.436 4.906 4.470 0.000 0.000 0.274 60 S C -2.211 172.282 174.600 -0.179 0.000 1.149 60 S CA -0.655 57.529 58.200 -0.026 0.000 0.866 60 S CB 1.841 65.011 63.200 -0.049 0.000 1.111 60 S HN 1.025 nan 8.310 nan 0.000 0.457 61 Q N 2.600 122.165 119.800 -0.392 0.000 2.372 61 Q HA 0.758 5.098 4.340 0.000 0.000 0.273 61 Q C -1.441 174.306 176.000 -0.421 0.000 1.078 61 Q CA -0.817 54.734 55.803 -0.421 0.000 0.806 61 Q CB 1.964 30.288 28.738 -0.690 0.000 1.332 61 Q HN 0.794 nan 8.270 nan 0.000 0.435 62 V N 0.972 120.612 119.914 -0.456 0.000 2.962 62 V HA 0.806 4.926 4.120 0.000 0.000 0.313 62 V C -1.647 174.186 176.094 -0.435 0.000 1.099 62 V CA -0.998 60.975 62.300 -0.546 0.000 0.971 62 V CB 1.906 33.165 31.823 -0.940 0.000 1.028 62 V HN 0.750 nan 8.190 nan 0.000 0.430 63 L N 2.989 123.962 121.223 -0.417 0.000 2.381 63 L HA 0.826 5.166 4.340 0.000 0.000 0.274 63 L C -1.312 175.362 176.870 -0.326 0.000 0.988 63 L CA -0.191 54.520 54.840 -0.213 0.000 0.824 63 L CB 1.551 43.605 42.059 -0.009 0.000 1.263 63 L HN 0.690 nan 8.230 nan 0.000 0.410 64 F N 3.917 123.920 119.950 0.089 0.000 2.470 64 F HA 0.700 5.227 4.527 -0.000 0.000 0.329 64 F C 0.077 175.842 175.800 -0.059 0.000 1.072 64 F CA -0.544 57.499 58.000 0.073 0.000 0.989 64 F CB 1.716 40.854 39.000 0.230 0.000 1.193 64 F HN 0.370 nan 8.300 nan 0.000 0.481 65 K N 0.775 121.054 120.400 -0.202 0.000 2.523 65 K HA 0.754 5.074 4.320 0.000 0.000 0.257 65 K C -1.262 174.599 176.600 -1.231 0.000 0.932 65 K CA -0.653 55.096 56.287 -0.897 0.000 0.812 65 K CB 2.286 34.299 32.500 -0.811 0.000 1.326 65 K HN 0.868 nan 8.250 nan 0.000 0.433 66 G N 1.588 109.112 108.800 -2.126 0.000 2.659 66 G HA2 0.297 4.257 3.960 0.000 0.000 0.296 66 G HA3 0.297 4.257 3.960 0.000 0.000 0.296 66 G C -1.738 172.548 174.900 -1.023 0.000 1.369 66 G CA -0.440 43.771 45.100 -1.481 0.000 0.937 66 G HN 0.409 nan 8.290 nan 0.000 0.485 67 Q N 0.727 120.285 119.800 -0.403 0.000 2.503 67 Q HA 0.537 4.877 4.340 0.000 0.000 0.227 67 Q C 0.759 176.747 176.000 -0.019 0.000 1.109 67 Q CA 0.944 56.624 55.803 -0.205 0.000 0.922 67 Q CB 0.200 28.857 28.738 -0.134 0.000 1.249 67 Q HN 1.753 nan 8.270 nan 0.000 0.530 68 G N 1.440 110.283 108.800 0.072 0.000 2.752 68 G HA2 -0.250 3.710 3.960 0.000 0.000 0.234 68 G HA3 -0.250 3.710 3.960 0.000 0.000 0.234 68 G C -0.569 174.529 174.900 0.331 0.000 1.367 68 G CA -0.363 44.858 45.100 0.203 0.000 0.879 68 G HN 0.694 nan 8.290 nan 0.000 0.563 69 c N 2.297 121.022 118.600 0.210 0.000 3.003 69 c HA 0.482 5.052 4.570 0.000 0.000 0.241 69 c C -0.224 173.929 174.090 0.104 0.000 1.224 69 c CA -0.143 56.280 56.329 0.157 0.000 1.560 69 c CB 0.764 43.307 42.510 0.055 0.000 1.768 69 c HN 0.675 nan 8.230 nan 0.000 0.440 70 P HA -0.097 nan 4.420 nan 0.000 0.218 70 P C -0.090 177.254 177.300 0.073 0.000 1.148 70 P CA 1.751 64.899 63.100 0.081 0.000 0.822 70 P CB 0.270 32.018 31.700 0.081 0.000 0.784 71 D N -4.406 116.044 120.400 0.084 0.000 2.671 71 D HA 0.150 4.790 4.640 0.000 0.000 0.273 71 D C -0.641 175.708 176.300 0.082 0.000 1.264 71 D CA -1.031 53.020 54.000 0.085 0.000 0.788 71 D CB 0.039 40.890 40.800 0.084 0.000 1.324 71 D HN -0.132 nan 8.370 nan 0.000 0.424 75 L N 4.484 125.397 121.223 -0.518 0.000 2.298 75 L HA 0.763 5.103 4.340 0.000 0.000 0.284 75 L C -0.553 176.099 176.870 -0.363 0.000 1.013 75 L CA -0.352 54.240 54.840 -0.414 0.000 0.824 75 L CB 1.248 43.199 42.059 -0.181 0.000 1.221 75 L HN 0.769 nan 8.230 nan 0.000 0.418 76 L N 4.236 125.194 121.223 -0.441 0.000 2.295 76 L HA 0.703 5.043 4.340 0.000 0.000 0.285 76 L C 0.237 176.962 176.870 -0.242 0.000 1.035 76 L CA -0.451 54.072 54.840 -0.528 0.000 0.806 76 L CB 1.647 43.120 42.059 -0.978 0.000 1.214 76 L HN 0.661 nan 8.230 nan 0.000 0.426 77 T N -1.514 112.989 114.554 -0.085 0.000 2.907 77 T HA 0.466 4.816 4.350 0.000 0.000 0.292 77 T C -1.004 173.857 174.700 0.268 0.000 1.043 77 T CA -0.734 61.413 62.100 0.079 0.000 1.003 77 T CB 1.940 70.835 68.868 0.045 0.000 1.084 77 T HN 0.709 nan 8.240 nan 0.000 0.483 78 H N 0.392 119.542 119.070 0.133 0.000 2.759 78 H HA 0.549 5.105 4.556 0.000 0.000 0.354 78 H C -1.544 173.807 175.328 0.039 0.000 1.074 78 H CA -0.734 55.387 56.048 0.123 0.000 1.226 78 H CB 1.964 31.810 29.762 0.141 0.000 1.648 78 H HN 0.805 nan 8.280 nan 0.000 0.529 79 T N 4.711 119.226 114.554 -0.066 0.000 2.952 79 T HA 0.220 4.570 4.350 0.000 0.000 0.305 79 T C -0.881 173.671 174.700 -0.247 0.000 1.064 79 T CA -0.612 61.382 62.100 -0.177 0.000 1.008 79 T CB 1.790 70.622 68.868 -0.060 0.000 1.078 79 T HN 0.289 nan 8.240 nan 0.000 0.459 80 V N 3.703 123.443 119.914 -0.290 0.000 2.370 80 V HA 0.665 4.786 4.120 0.000 0.000 0.283 80 V C 0.261 176.227 176.094 -0.213 0.000 1.023 80 V CA -0.562 61.566 62.300 -0.288 0.000 0.857 80 V CB 1.261 32.916 31.823 -0.281 0.000 0.985 80 V HN 1.080 nan 8.190 nan 0.000 0.443 81 S N 5.234 120.836 115.700 -0.163 0.000 2.648 81 S HA 0.798 5.268 4.470 0.000 0.000 0.305 81 S C -0.606 173.933 174.600 -0.100 0.000 1.094 81 S CA -0.985 57.141 58.200 -0.123 0.000 0.983 81 S CB 2.316 65.480 63.200 -0.060 0.000 1.101 81 S HN 0.718 nan 8.310 nan 0.000 0.514 82 R N 0.493 120.933 120.500 -0.101 0.000 2.437 82 R HA 0.530 4.870 4.340 0.000 0.000 0.310 82 R C -1.981 174.323 176.300 0.008 0.000 0.955 82 R CA -0.741 55.310 56.100 -0.083 0.000 0.851 82 R CB 0.945 31.136 30.300 -0.182 0.000 1.161 82 R HN 0.707 nan 8.270 nan 0.000 0.446 83 F N 4.130 124.032 119.950 -0.079 0.000 2.325 83 F HA 0.494 5.021 4.527 0.000 0.000 0.369 83 F C -0.495 175.279 175.800 -0.043 0.000 1.095 83 F CA -0.721 57.250 58.000 -0.049 0.000 1.082 83 F CB 1.180 40.165 39.000 -0.025 0.000 1.289 83 F HN 0.685 nan 8.300 nan 0.000 0.462 84 A N 7.114 129.628 122.820 -0.510 0.000 2.451 84 A HA 0.177 4.497 4.320 0.000 0.000 0.266 84 A C 1.427 178.745 177.584 -0.444 0.000 1.119 84 A CA -0.264 51.552 52.037 -0.369 0.000 0.786 84 A CB -0.153 18.666 19.000 -0.301 0.000 1.061 84 A HN 1.067 nan 8.150 nan 0.000 0.503 85 I N 2.905 123.355 120.570 -0.200 0.000 2.361 85 I HA -0.251 3.919 4.170 0.000 0.000 0.251 85 I C 2.311 178.390 176.117 -0.064 0.000 1.133 85 I CA 2.134 63.377 61.300 -0.095 0.000 1.413 85 I CB 0.111 38.112 38.000 0.001 0.000 1.073 85 I HN 0.830 nan 8.210 nan 0.000 0.424 86 S N 0.121 115.810 115.700 -0.017 0.000 2.317 86 S HA -0.174 4.296 4.470 0.000 0.000 0.212 86 S C 2.023 176.635 174.600 0.021 0.000 1.030 86 S CA 0.688 58.905 58.200 0.028 0.000 0.970 86 S CB -1.084 62.174 63.200 0.096 0.000 0.928 86 S HN 0.431 nan 8.310 nan 0.000 0.451 87 Y N 1.616 121.824 120.300 -0.154 0.000 2.081 87 Y HA -0.034 4.516 4.550 0.000 0.000 0.280 87 Y C 1.485 177.281 175.900 -0.174 0.000 1.163 87 Y CA 1.717 59.728 58.100 -0.147 0.000 1.135 87 Y CB -0.389 37.980 38.460 -0.152 0.000 0.970 87 Y HN 0.304 nan 8.280 nan 0.000 0.498 88 Q N -0.545 119.158 119.800 -0.161 0.000 2.463 88 Q HA -0.157 4.183 4.340 0.000 0.000 0.277 88 Q C -0.802 175.103 176.000 -0.158 0.000 0.966 88 Q CA 0.832 56.483 55.803 -0.253 0.000 1.025 88 Q CB -1.784 26.953 28.738 -0.000 0.000 1.235 88 Q HN 0.514 nan 8.270 nan 0.000 0.582 89 E N 0.446 120.478 120.200 -0.280 0.000 2.383 89 E HA 0.554 4.904 4.350 0.000 0.000 0.275 89 E C -1.262 175.341 176.600 0.005 0.000 0.918 89 E CA -0.685 55.720 56.400 0.008 0.000 0.764 89 E CB 1.327 31.062 29.700 0.058 0.000 1.252 89 E HN 0.101 nan 8.360 nan 0.000 0.449 90 K N 2.360 122.885 120.400 0.210 0.000 2.248 90 K HA 0.519 4.839 4.320 0.000 0.000 0.281 90 K C -1.251 175.372 176.600 0.040 0.000 1.054 90 K CA -0.566 55.829 56.287 0.179 0.000 0.903 90 K CB 0.775 33.401 32.500 0.210 0.000 1.077 90 K HN 0.300 nan 8.250 nan 0.000 0.474 91 V N 3.963 123.862 119.914 -0.025 0.000 2.680 91 V HA 0.236 4.356 4.120 0.000 0.000 0.309 91 V C -0.592 175.452 176.094 -0.084 0.000 1.052 91 V CA -1.212 61.050 62.300 -0.063 0.000 0.908 91 V CB 1.938 33.693 31.823 -0.114 0.000 1.001 91 V HN 0.804 nan 8.190 nan 0.000 0.431 92 N N 3.475 122.131 118.700 -0.072 0.000 2.488 92 N HA 0.384 5.124 4.740 0.000 0.000 0.274 92 N C 0.570 176.001 175.510 -0.132 0.000 1.111 92 N CA -0.244 52.749 53.050 -0.094 0.000 0.974 92 N CB 1.748 40.200 38.487 -0.058 0.000 1.089 92 N HN 0.554 nan 8.380 nan 0.000 0.465 93 L N 0.982 122.073 121.223 -0.221 0.000 2.316 93 L HA 0.304 4.644 4.340 0.000 0.000 0.207 93 L C 0.152 176.954 176.870 -0.114 0.000 1.070 93 L CA 0.722 55.354 54.840 -0.348 0.000 0.820 93 L CB 0.118 41.660 42.059 -0.861 0.000 0.992 93 L HN 0.277 nan 8.230 nan 0.000 0.466 94 L N -1.265 119.894 121.223 -0.108 0.000 2.455 94 L HA 0.541 4.881 4.340 0.000 0.000 0.264 94 L C -0.761 176.053 176.870 -0.093 0.000 0.968 94 L CA -0.204 54.618 54.840 -0.030 0.000 0.827 94 L CB 2.240 44.288 42.059 -0.018 0.000 1.317 94 L HN -0.208 nan 8.230 nan 0.000 0.407 95 S N 1.078 116.749 115.700 -0.049 0.000 2.537 95 S HA 0.936 5.406 4.470 0.000 0.000 0.271 95 S C -1.759 172.842 174.600 0.002 0.000 1.148 95 S CA -0.022 58.148 58.200 -0.050 0.000 0.868 95 S CB 1.991 65.174 63.200 -0.028 0.000 1.115 95 S HN 0.912 nan 8.310 nan 0.000 0.461 96 A N 2.108 124.946 122.820 0.031 0.000 2.606 96 A HA 0.874 5.194 4.320 0.000 0.000 0.293 96 A C -1.650 175.981 177.584 0.077 0.000 1.082 96 A CA -0.583 51.494 52.037 0.067 0.000 0.685 96 A CB 1.530 20.591 19.000 0.102 0.000 1.284 96 A HN 0.991 nan 8.150 nan 0.000 0.408 97 V N 0.560 120.504 119.914 0.051 0.000 2.876 97 V HA 0.682 4.802 4.120 0.000 0.000 0.312 97 V C -0.389 175.697 176.094 -0.013 0.000 1.085 97 V CA -0.740 61.567 62.300 0.011 0.000 0.945 97 V CB 2.118 33.937 31.823 -0.007 0.000 1.017 97 V HN 0.882 nan 8.190 nan 0.000 0.428 98 K N 1.368 121.716 120.400 -0.086 0.000 2.498 98 K HA 0.626 4.946 4.320 0.000 0.000 0.254 98 K C -1.090 175.345 176.600 -0.275 0.000 0.933 98 K CA -0.516 55.691 56.287 -0.135 0.000 0.806 98 K CB 2.405 34.848 32.500 -0.095 0.000 1.301 98 K HN 0.829 nan 8.250 nan 0.000 0.432 99 S N 1.316 116.845 115.700 -0.285 0.000 2.532 99 S HA 0.274 4.744 4.470 0.000 0.000 0.256 99 S C -1.585 172.737 174.600 -0.463 0.000 1.298 99 S CA -1.019 56.927 58.200 -0.424 0.000 1.166 99 S CB 1.055 64.101 63.200 -0.256 0.000 1.022 99 S HN 0.485 nan 8.310 nan 0.000 0.480 100 P HA 0.154 nan 4.420 nan 0.000 0.231 100 P C -0.283 176.546 177.300 -0.784 0.000 1.168 100 P CA 0.141 62.708 63.100 -0.889 0.000 0.779 100 P CB -0.002 30.638 31.700 -1.767 0.000 0.844 101 c N 1.637 119.855 118.600 -0.637 0.000 2.357 101 c HA 0.342 4.912 4.570 0.000 0.000 0.300 101 c C -1.169 172.843 174.090 -0.129 0.000 1.074 101 c CA -1.160 54.947 56.329 -0.371 0.000 1.566 101 c CB 0.399 42.718 42.510 -0.318 0.000 1.791 101 c HN 0.177 nan 8.230 nan 0.000 0.415 102 P HA -0.129 nan 4.420 nan 0.000 0.213 102 P C 0.147 177.478 177.300 0.052 0.000 1.170 102 P CA 1.503 64.615 63.100 0.020 0.000 0.898 102 P CB 0.219 31.907 31.700 -0.021 0.000 0.787 103 K N -1.736 118.674 120.400 0.017 0.000 2.443 103 K HA 0.341 4.661 4.320 0.000 0.000 0.251 103 K C -1.121 175.492 176.600 0.022 0.000 0.972 103 K CA -0.846 55.454 56.287 0.021 0.000 0.833 103 K CB 1.265 33.769 32.500 0.007 0.000 1.317 103 K HN -0.347 nan 8.250 nan 0.000 0.441 104 D N 2.474 122.892 120.400 0.029 0.000 2.934 104 D HA 0.035 4.675 4.640 0.000 0.000 0.237 104 D C 0.295 176.612 176.300 0.029 0.000 1.158 104 D CA 0.042 54.062 54.000 0.035 0.000 0.971 104 D CB 0.089 40.911 40.800 0.038 0.000 1.123 104 D HN 0.611 nan 8.370 nan 0.000 0.467 105 T N 0.589 115.159 114.554 0.026 0.000 2.624 105 T HA -0.219 4.131 4.350 0.000 0.000 0.266 105 T C -0.515 174.202 174.700 0.027 0.000 1.050 105 T CA 1.119 63.234 62.100 0.025 0.000 1.163 105 T CB -1.222 67.662 68.868 0.027 0.000 0.861 105 T HN 0.327 nan 8.240 nan 0.000 0.443 106 P HA -0.196 nan 4.420 nan 0.000 0.236 106 P C 0.212 177.526 177.300 0.024 0.000 0.829 106 P CA 1.320 64.439 63.100 0.032 0.000 1.112 106 P CB -0.157 31.566 31.700 0.038 0.000 0.704 107 E N -1.897 118.316 120.200 0.022 0.000 2.271 107 E HA -0.187 4.163 4.350 0.000 0.000 0.223 107 E C 0.799 177.408 176.600 0.015 0.000 1.223 107 E CA 0.295 56.705 56.400 0.017 0.000 0.704 107 E CB -1.935 27.774 29.700 0.014 0.000 1.194 107 E HN 0.712 nan 8.360 nan 0.000 0.375 108 G N -1.484 107.326 108.800 0.016 0.000 2.258 108 G HA2 -0.315 3.645 3.960 0.000 0.000 0.233 108 G HA3 -0.315 3.645 3.960 0.000 0.000 0.233 108 G C 0.570 175.480 174.900 0.016 0.000 1.006 108 G CA 0.244 45.353 45.100 0.015 0.000 0.620 108 G HN 1.022 nan 8.290 nan 0.000 0.511 109 A N 0.223 123.055 122.820 0.019 0.000 2.307 109 A HA 0.562 4.882 4.320 0.000 0.000 0.271 109 A C 0.626 178.225 177.584 0.025 0.000 1.188 109 A CA 1.123 53.173 52.037 0.022 0.000 0.810 109 A CB 0.048 19.063 19.000 0.025 0.000 1.123 109 A HN 1.063 nan 8.150 nan 0.000 0.509 110 E N -0.615 119.601 120.200 0.027 0.000 2.316 110 E HA 0.337 4.687 4.350 0.000 0.000 0.275 110 E C -1.001 175.621 176.600 0.037 0.000 1.029 110 E CA 0.264 56.681 56.400 0.029 0.000 0.871 110 E CB 0.157 29.874 29.700 0.029 0.000 1.022 110 E HN 0.387 nan 8.360 nan 0.000 0.418 111 L N 5.599 126.842 121.223 0.033 0.000 2.328 111 L HA 0.280 4.620 4.340 0.000 0.000 0.280 111 L C 0.091 176.983 176.870 0.036 0.000 1.111 111 L CA -0.385 54.479 54.840 0.040 0.000 0.909 111 L CB 0.170 42.245 42.059 0.026 0.000 1.277 111 L HN 0.387 nan 8.230 nan 0.000 0.433 112 K N 4.462 124.898 120.400 0.060 0.000 2.205 112 K HA 0.352 4.672 4.320 0.000 0.000 0.279 112 K C -2.228 174.407 176.600 0.058 0.000 1.027 112 K CA -1.603 54.721 56.287 0.062 0.000 0.932 112 K CB 0.769 33.319 32.500 0.084 0.000 1.032 112 K HN 0.215 nan 8.250 nan 0.000 0.466 113 P HA 0.011 nan 4.420 nan 0.000 0.271 113 P C -0.900 176.405 177.300 0.008 0.000 1.218 113 P CA -0.241 62.779 63.100 -0.132 0.000 0.780 113 P CB 0.460 32.063 31.700 -0.161 0.000 0.901 114 W N 2.012 123.250 121.300 -0.104 0.000 2.781 114 W HA 0.588 5.249 4.660 0.000 0.000 0.345 114 W C -2.049 174.382 176.519 -0.146 0.000 1.085 114 W CA -1.081 56.255 57.345 -0.015 0.000 1.198 114 W CB 0.546 29.992 29.460 -0.023 0.000 1.423 114 W HN 0.274 nan 8.180 nan 0.000 0.532 115 Y N 0.846 121.412 120.300 0.443 0.000 2.442 115 Y HA 0.338 4.888 4.550 0.000 0.000 0.344 115 Y C -0.197 175.937 175.900 0.389 0.000 0.976 115 Y CA -0.918 57.381 58.100 0.331 0.000 1.040 115 Y CB 2.343 40.891 38.460 0.147 0.000 1.228 115 Y HN 0.273 nan 8.280 nan 0.000 0.451 116 E N 4.460 124.995 120.200 0.558 0.000 2.302 116 E HA 0.301 4.651 4.350 0.000 0.000 0.263 116 E C -3.076 173.741 176.600 0.361 0.000 0.897 116 E CA -1.893 54.751 56.400 0.406 0.000 0.809 116 E CB 2.764 32.672 29.700 0.347 0.000 1.270 116 E HN 0.256 nan 8.360 nan 0.000 0.410 117 P HA 0.562 nan 4.420 nan 0.000 0.290 117 P C -0.325 177.088 177.300 0.188 0.000 1.283 117 P CA -0.654 62.547 63.100 0.168 0.000 0.869 117 P CB 1.748 33.538 31.700 0.151 0.000 1.100 118 I N 1.711 122.371 120.570 0.151 0.000 2.569 118 I HA 0.339 4.509 4.170 0.000 0.000 0.290 118 I C -1.033 175.239 176.117 0.258 0.000 1.088 118 I CA -0.916 60.522 61.300 0.230 0.000 1.047 118 I CB 2.406 40.591 38.000 0.308 0.000 1.237 118 I HN 0.339 nan 8.210 nan 0.000 0.421 119 Y N 6.677 127.082 120.300 0.175 0.000 2.393 119 Y HA 0.747 5.297 4.550 0.000 0.000 0.341 119 Y C -1.398 174.607 175.900 0.175 0.000 0.988 119 Y CA -0.565 57.641 58.100 0.178 0.000 1.078 119 Y CB 1.462 40.012 38.460 0.150 0.000 1.203 119 Y HN 0.354 nan 8.280 nan 0.000 0.453 120 L N 5.003 126.026 121.223 -0.334 0.000 2.401 120 L HA 0.932 5.272 4.340 0.000 0.000 0.266 120 L C -0.417 176.371 176.870 -0.138 0.000 0.991 120 L CA -1.031 53.731 54.840 -0.129 0.000 0.818 120 L CB 2.502 44.434 42.059 -0.212 0.000 1.321 120 L HN 0.842 nan 8.230 nan 0.000 0.413 121 G N 0.508 109.395 108.800 0.146 0.000 2.716 121 G HA2 0.628 4.588 3.960 0.000 0.000 0.299 121 G HA3 0.628 4.588 3.960 0.000 0.000 0.299 121 G C -1.340 173.718 174.900 0.263 0.000 1.450 121 G CA -0.027 45.241 45.100 0.281 0.000 0.968 121 G HN 0.902 nan 8.290 nan 0.000 0.566 122 G N -1.027 107.942 108.800 0.281 0.000 2.576 122 G HA2 0.667 4.627 3.960 0.000 0.000 0.290 122 G HA3 0.667 4.627 3.960 0.000 0.000 0.290 122 G C -1.641 173.178 174.900 -0.134 0.000 1.442 122 G CA -0.419 44.701 45.100 0.032 0.000 0.792 122 G HN 1.164 nan 8.290 nan 0.000 0.491 123 V N 0.346 119.988 119.914 -0.454 0.000 2.472 123 V HA 0.774 4.894 4.120 0.000 0.000 0.290 123 V C -0.848 174.804 176.094 -0.736 0.000 1.037 123 V CA -0.309 61.794 62.300 -0.327 0.000 0.908 123 V CB 0.840 32.572 31.823 -0.153 0.000 0.985 123 V HN 0.533 nan 8.190 nan 0.000 0.454 124 F N 1.778 121.787 119.950 0.098 0.000 2.588 124 F HA 0.525 5.052 4.527 0.000 0.000 0.310 124 F C -0.112 175.757 175.800 0.115 0.000 1.082 124 F CA -0.917 57.133 58.000 0.083 0.000 0.929 124 F CB 2.055 41.093 39.000 0.064 0.000 1.254 124 F HN 0.372 nan 8.300 nan 0.000 0.455 125 Q N 3.002 122.955 119.800 0.254 0.000 2.314 125 Q HA 0.634 4.974 4.340 0.000 0.000 0.257 125 Q C -1.798 174.322 176.000 0.199 0.000 0.975 125 Q CA 0.203 56.121 55.803 0.191 0.000 0.933 125 Q CB 0.622 29.428 28.738 0.114 0.000 1.195 125 Q HN 0.670 nan 8.270 nan 0.000 0.426 126 L N 2.515 123.883 121.223 0.242 0.000 2.301 126 L HA 0.620 4.960 4.340 0.000 0.000 0.264 126 L C -0.002 176.945 176.870 0.129 0.000 1.016 126 L CA -1.064 53.859 54.840 0.138 0.000 0.821 126 L CB 2.183 44.262 42.059 0.034 0.000 1.346 126 L HN 0.617 nan 8.230 nan 0.000 0.429 127 E N 0.508 120.738 120.200 0.051 0.000 2.212 127 E HA 0.257 4.607 4.350 0.000 0.000 0.270 127 E C -0.990 175.630 176.600 0.033 0.000 0.956 127 E CA -0.997 55.435 56.400 0.054 0.000 0.825 127 E CB 2.237 31.960 29.700 0.038 0.000 1.167 127 E HN 0.302 nan 8.360 nan 0.000 0.400 128 K N 0.486 120.916 120.400 0.050 0.000 2.511 128 K HA -0.053 4.267 4.320 0.000 0.000 0.280 128 K C 0.743 177.352 176.600 0.016 0.000 1.008 128 K CA 1.331 57.641 56.287 0.038 0.000 1.050 128 K CB -0.076 32.451 32.500 0.045 0.000 0.889 128 K HN 0.768 nan 8.250 nan 0.000 0.484 129 G N 3.054 111.855 108.800 0.003 0.000 2.199 129 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 129 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 129 G C -0.311 174.593 174.900 0.007 0.000 0.982 129 G CA 0.244 45.350 45.100 0.009 0.000 0.632 129 G HN 0.750 nan 8.290 nan 0.000 0.529 130 D N 1.364 121.749 120.400 -0.026 0.000 2.443 130 D HA 0.387 5.027 4.640 0.000 0.000 0.239 130 D C 0.832 177.122 176.300 -0.016 0.000 1.136 130 D CA 0.679 54.659 54.000 -0.033 0.000 0.879 130 D CB 0.487 41.237 40.800 -0.082 0.000 1.195 130 D HN 0.539 nan 8.370 nan 0.000 0.443 131 Q N 1.430 121.270 119.800 0.066 0.000 2.307 131 Q HA 0.507 4.847 4.340 0.000 0.000 0.262 131 Q C -0.573 175.469 176.000 0.070 0.000 0.961 131 Q CA -0.603 55.248 55.803 0.079 0.000 0.882 131 Q CB 1.736 30.566 28.738 0.153 0.000 1.264 131 Q HN 0.284 nan 8.270 nan 0.000 0.446 132 L N 1.950 123.200 121.223 0.046 0.000 2.307 132 L HA 0.562 4.902 4.340 0.000 0.000 0.284 132 L C -0.106 176.897 176.870 0.223 0.000 1.023 132 L CA -0.610 54.291 54.840 0.102 0.000 0.810 132 L CB 1.571 43.693 42.059 0.105 0.000 1.231 132 L HN 0.634 nan 8.230 nan 0.000 0.423 133 S N 1.575 117.325 115.700 0.084 0.000 2.536 133 S HA 0.885 5.355 4.470 0.000 0.000 0.298 133 S C -0.628 173.760 174.600 -0.353 0.000 1.083 133 S CA -0.799 57.393 58.200 -0.014 0.000 0.995 133 S CB 2.284 65.496 63.200 0.021 0.000 1.058 133 S HN 0.697 nan 8.310 nan 0.000 0.488 134 A N 2.248 124.727 122.820 -0.569 0.000 2.340 134 A HA 0.768 5.088 4.320 0.000 0.000 0.297 134 A C -0.458 177.161 177.584 0.058 0.000 1.195 134 A CA -0.610 51.096 52.037 -0.552 0.000 0.769 134 A CB 0.682 18.876 19.000 -1.343 0.000 1.163 134 A HN 0.753 nan 8.150 nan 0.000 0.472 135 E N 0.653 120.902 120.200 0.081 0.000 2.410 135 E HA 0.636 4.986 4.350 0.000 0.000 0.269 135 E C -0.770 175.950 176.600 0.200 0.000 0.937 135 E CA -0.679 55.795 56.400 0.124 0.000 0.793 135 E CB 2.239 31.975 29.700 0.061 0.000 1.314 135 E HN 0.840 nan 8.360 nan 0.000 0.447 136 V N -0.778 119.234 119.914 0.164 0.000 3.001 136 V HA 0.407 4.527 4.120 0.000 0.000 0.314 136 V C 0.760 176.951 176.094 0.161 0.000 1.099 136 V CA -0.829 61.612 62.300 0.236 0.000 0.989 136 V CB 1.756 33.785 31.823 0.344 0.000 1.040 136 V HN 0.727 nan 8.190 nan 0.000 0.434 137 N N 2.465 121.250 118.700 0.143 0.000 2.216 137 N HA 0.008 4.748 4.740 0.000 0.000 0.183 137 N C 0.359 175.924 175.510 0.092 0.000 1.017 137 N CA 1.199 54.299 53.050 0.083 0.000 0.861 137 N CB -0.349 38.162 38.487 0.040 0.000 0.986 137 N HN 0.745 nan 8.380 nan 0.000 0.428 138 L N 1.522 122.828 121.223 0.138 0.000 2.457 138 L HA 0.391 4.731 4.340 0.000 0.000 0.252 138 L C -1.771 175.255 176.870 0.259 0.000 1.132 138 L CA -1.454 53.497 54.840 0.184 0.000 0.938 138 L CB 2.160 44.373 42.059 0.256 0.000 1.246 138 L HN -0.090 nan 8.230 nan 0.000 0.476 139 P HA -0.154 nan 4.420 nan 0.000 0.228 139 P C 0.992 178.316 177.300 0.039 0.000 1.151 139 P CA 0.942 64.116 63.100 0.123 0.000 0.770 139 P CB 0.292 32.025 31.700 0.054 0.000 0.786 140 K N -0.791 119.584 120.400 -0.040 0.000 2.280 140 K HA -0.132 4.188 4.320 0.000 0.000 0.202 140 K C 1.412 177.805 176.600 -0.345 0.000 1.047 140 K CA 1.258 57.402 56.287 -0.239 0.000 0.942 140 K CB -0.361 31.914 32.500 -0.375 0.000 0.739 140 K HN 0.335 nan 8.250 nan 0.000 0.457 141 Y N 0.542 120.851 120.300 0.016 0.000 2.466 141 Y HA 0.147 4.697 4.550 0.000 0.000 0.272 141 Y C 0.731 176.640 175.900 0.016 0.000 1.169 141 Y CA -0.342 57.770 58.100 0.020 0.000 1.285 141 Y CB 0.042 38.592 38.460 0.150 0.000 1.078 141 Y HN -0.127 nan 8.280 nan 0.000 0.523 142 L N 1.164 122.388 121.223 0.003 0.000 2.456 142 L HA 0.044 4.384 4.340 0.000 0.000 0.272 142 L C -0.227 176.264 176.870 -0.632 0.000 1.189 142 L CA 0.308 54.956 54.840 -0.320 0.000 0.846 142 L CB 0.439 42.276 42.059 -0.371 0.000 1.111 142 L HN 0.110 nan 8.230 nan 0.000 0.475 143 D N 1.335 121.413 120.400 -0.537 0.000 2.481 143 D HA 0.350 4.990 4.640 0.000 0.000 0.246 143 D C -0.342 175.776 176.300 -0.304 0.000 1.109 143 D CA -0.375 53.362 54.000 -0.438 0.000 0.845 143 D CB 0.777 41.498 40.800 -0.132 0.000 1.160 143 D HN 0.219 nan 8.370 nan 0.000 0.534 144 F N 2.604 122.563 119.950 0.015 0.000 2.654 144 F HA 0.374 4.901 4.527 0.000 0.000 0.303 144 F C 2.065 177.906 175.800 0.068 0.000 1.099 144 F CA -0.403 57.625 58.000 0.046 0.000 1.270 144 F CB -0.601 38.436 39.000 0.063 0.000 1.024 144 F HN 0.455 nan 8.300 nan 0.000 0.548 145 A N -0.411 122.507 122.820 0.162 0.000 1.915 145 A HA -0.167 4.153 4.320 0.000 0.000 0.220 145 A C 1.282 178.936 177.584 0.115 0.000 1.198 145 A CA 1.751 53.864 52.037 0.126 0.000 0.647 145 A CB -0.342 18.710 19.000 0.086 0.000 0.825 145 A HN 0.215 nan 8.150 nan 0.000 0.456 146 E N -0.641 119.627 120.200 0.114 0.000 2.235 146 E HA 0.547 4.898 4.350 0.000 0.000 0.265 146 E C -0.617 176.047 176.600 0.107 0.000 0.940 146 E CA -0.574 55.877 56.400 0.085 0.000 0.819 146 E CB 1.386 31.127 29.700 0.068 0.000 1.206 146 E HN 0.174 nan 8.360 nan 0.000 0.409 147 S N -0.472 115.272 115.700 0.073 0.000 2.603 147 S HA 0.451 4.921 4.470 0.000 0.000 0.268 147 S C 1.000 175.685 174.600 0.142 0.000 1.317 147 S CA 0.430 58.685 58.200 0.093 0.000 1.012 147 S CB 0.796 64.022 63.200 0.045 0.000 0.926 147 S HN 0.772 nan 8.310 nan 0.000 0.539 148 G N 0.998 109.924 108.800 0.210 0.000 2.159 148 G HA2 -0.261 3.699 3.960 0.000 0.000 0.256 148 G HA3 -0.261 3.699 3.960 0.000 0.000 0.256 148 G C 0.519 175.661 174.900 0.404 0.000 0.977 148 G CA 0.588 45.856 45.100 0.280 0.000 0.652 148 G HN 0.666 nan 8.290 nan 0.000 0.531 149 Q N -1.134 118.863 119.800 0.330 0.000 2.297 149 Q HA 0.367 4.707 4.340 0.000 0.000 0.203 149 Q C 0.526 176.643 176.000 0.196 0.000 0.931 149 Q CA 1.154 57.114 55.803 0.261 0.000 0.885 149 Q CB 1.019 29.867 28.738 0.183 0.000 0.991 149 Q HN 0.467 nan 8.270 nan 0.000 0.498 150 V N 1.505 121.580 119.914 0.268 0.000 2.525 150 V HA 0.399 4.519 4.120 0.000 0.000 0.299 150 V C -1.220 175.131 176.094 0.429 0.000 1.034 150 V CA -0.944 61.469 62.300 0.189 0.000 0.863 150 V CB 0.794 32.742 31.823 0.208 0.000 0.999 150 V HN 0.221 nan 8.190 nan 0.000 0.423 151 Y N 3.409 123.953 120.300 0.406 0.000 2.670 151 Y HA 0.884 5.434 4.550 -0.000 0.000 0.334 151 Y C -1.771 174.070 175.900 -0.098 0.000 1.185 151 Y CA -2.073 56.146 58.100 0.198 0.000 1.053 151 Y CB 1.728 40.215 38.460 0.045 0.000 1.298 151 Y HN 0.458 nan 8.280 nan 0.000 0.459 152 F N 1.137 120.765 119.950 -0.536 0.000 2.630 152 F HA 0.825 5.352 4.527 -0.000 0.000 0.325 152 F C -0.938 174.404 175.800 -0.763 0.000 1.184 152 F CA -1.255 56.248 58.000 -0.828 0.000 1.011 152 F CB 1.813 39.795 39.000 -1.697 0.000 1.268 152 F HN 0.980 nan 8.300 nan 0.000 0.480 153 G N 3.526 111.765 108.800 -0.936 0.000 2.563 153 G HA2 0.662 4.622 3.960 0.000 0.000 0.302 153 G HA3 0.662 4.622 3.960 0.000 0.000 0.302 153 G C -2.342 172.009 174.900 -0.915 0.000 1.301 153 G CA -0.980 43.450 45.100 -1.117 0.000 0.965 153 G HN 0.616 nan 8.290 nan 0.000 0.480 154 V N 1.769 121.381 119.914 -0.504 0.000 2.612 154 V HA 0.524 4.644 4.120 0.000 0.000 0.301 154 V C -0.646 175.452 176.094 0.006 0.000 1.059 154 V CA -0.555 61.607 62.300 -0.230 0.000 0.886 154 V CB 1.442 33.064 31.823 -0.335 0.000 1.007 154 V HN 0.931 nan 8.190 nan 0.000 0.426 155 I N 2.626 123.299 120.570 0.172 0.000 2.499 155 I HA 0.966 5.136 4.170 0.000 0.000 0.288 155 I C 0.187 176.412 176.117 0.180 0.000 1.048 155 I CA -0.512 60.898 61.300 0.184 0.000 1.062 155 I CB 1.888 39.988 38.000 0.165 0.000 1.238 155 I HN 0.646 nan 8.210 nan 0.000 0.426 156 A N 7.539 130.408 122.820 0.083 0.000 2.450 156 A HA 0.584 4.904 4.320 0.000 0.000 0.255 156 A C -0.041 177.431 177.584 -0.187 0.000 1.096 156 A CA -0.259 51.607 52.037 -0.286 0.000 0.778 156 A CB 0.120 18.945 19.000 -0.291 0.000 1.031 156 A HN 0.820 nan 8.150 nan 0.000 0.494 157 L N 0.000 121.078 121.223 -0.242 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.763 54.840 -0.128 0.000 0.813 157 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502