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 2xem_1_B DATA FIRST_RESID 9 DATA SEQUENCE DSYVHRHVVT FDETNLVGNV YFAHYLHWQG HCREHFLADH APGVMAALAD DATA SEQUENCE GLALVTVDCH ADFYAEGSAF DEVEVRMMLD RLDGHRIAMS FDYVRVAPGP DATA SEQUENCE PTLLAQGRQT VACMRRAGHG LEPVEVPAEL RRALSR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.310 176.300 0.016 0.000 2.045 9 D CA 0.000 54.007 54.000 0.011 0.000 0.868 9 D CB 0.000 40.807 40.800 0.011 0.000 0.688 10 S N 2.074 117.790 115.700 0.027 0.000 2.537 10 S HA 0.534 5.001 4.470 -0.006 0.000 0.301 10 S C -0.468 174.191 174.600 0.100 0.000 1.092 10 S CA -0.746 57.478 58.200 0.040 0.000 1.048 10 S CB 1.873 65.078 63.200 0.009 0.000 1.053 10 S HN 0.359 nan 8.310 nan 0.000 0.501 11 Y N 2.923 123.246 120.300 0.037 0.000 2.402 11 Y HA 0.504 5.051 4.550 -0.006 0.000 0.333 11 Y C -0.743 175.234 175.900 0.129 0.000 1.076 11 Y CA -0.398 57.785 58.100 0.139 0.000 1.299 11 Y CB 0.597 39.191 38.460 0.223 0.000 1.197 11 Y HN 0.591 nan 8.280 nan 0.000 0.517 12 V N 7.398 126.963 119.914 -0.582 0.000 2.370 12 V HA 0.155 4.271 4.120 -0.006 0.000 0.283 12 V C -0.394 175.406 176.094 -0.491 0.000 1.023 12 V CA -0.778 61.307 62.300 -0.358 0.000 0.857 12 V CB 0.884 32.595 31.823 -0.187 0.000 0.985 12 V HN 0.792 nan 8.190 nan 0.000 0.443 13 H N 6.375 125.290 119.070 -0.258 0.000 2.541 13 H HA 0.427 4.981 4.556 -0.004 0.000 0.316 13 H C -0.197 175.068 175.328 -0.104 0.000 1.043 13 H CA -0.743 55.226 56.048 -0.131 0.000 1.232 13 H CB 0.986 30.798 29.762 0.083 0.000 1.406 13 H HN 0.632 nan 8.280 nan 0.000 0.469 14 R N 4.034 124.193 120.500 -0.568 0.000 2.265 14 R HA 0.128 4.464 4.340 -0.006 0.000 0.314 14 R C -1.373 174.572 176.300 -0.593 0.000 1.053 14 R CA -0.527 55.307 56.100 -0.443 0.000 0.931 14 R CB 0.338 30.467 30.300 -0.285 0.000 1.024 14 R HN 0.692 nan 8.270 nan 0.000 0.457 15 H N 2.833 121.589 119.070 -0.522 0.000 2.689 15 H HA 0.314 4.870 4.556 0.001 0.000 0.346 15 H C -1.434 173.656 175.328 -0.397 0.000 1.037 15 H CA -0.536 55.199 56.048 -0.522 0.000 1.234 15 H CB 1.542 30.864 29.762 -0.734 0.000 1.572 15 H HN 0.292 nan 8.280 nan 0.000 0.524 16 V N 6.434 125.840 119.914 -0.847 0.000 2.383 16 V HA 0.149 4.266 4.120 -0.006 0.000 0.275 16 V C 0.038 175.704 176.094 -0.714 0.000 1.036 16 V CA -0.790 61.176 62.300 -0.556 0.000 0.889 16 V CB 1.228 32.877 31.823 -0.290 0.000 0.985 16 V HN 0.635 nan 8.190 nan 0.000 0.459 17 V N 5.599 125.306 119.914 -0.344 0.000 2.540 17 V HA 0.164 4.281 4.120 -0.006 0.000 0.297 17 V C 0.900 176.908 176.094 -0.143 0.000 1.024 17 V CA 0.192 62.429 62.300 -0.104 0.000 1.105 17 V CB 0.810 32.658 31.823 0.041 0.000 0.938 17 V HN 1.071 nan 8.190 nan 0.000 0.482 18 T N 1.539 116.052 114.554 -0.068 0.000 2.952 18 T HA 0.496 4.842 4.350 -0.006 0.000 0.286 18 T C 0.754 175.436 174.700 -0.030 0.000 1.024 18 T CA -0.548 61.506 62.100 -0.076 0.000 1.029 18 T CB 0.993 69.833 68.868 -0.047 0.000 1.094 18 T HN 0.194 nan 8.240 nan 0.000 0.515 19 F N 1.810 121.619 119.950 -0.235 0.000 2.154 19 F HA -0.072 4.452 4.527 -0.005 0.000 0.301 19 F C 2.311 178.043 175.800 -0.115 0.000 1.087 19 F CA 1.999 59.898 58.000 -0.168 0.000 1.274 19 F CB -0.533 38.374 39.000 -0.155 0.000 1.009 19 F HN 0.770 nan 8.300 nan 0.000 0.485 20 D N -0.456 119.979 120.400 0.059 0.000 2.378 20 D HA -0.157 4.479 4.640 -0.006 0.000 0.222 20 D C 1.252 177.465 176.300 -0.144 0.000 0.980 20 D CA 0.945 54.933 54.000 -0.020 0.000 0.907 20 D CB -0.841 39.944 40.800 -0.026 0.000 0.899 20 D HN 0.401 nan 8.370 nan 0.000 0.527 21 E N -0.176 119.896 120.200 -0.214 0.000 2.472 21 E HA 0.046 4.393 4.350 -0.006 0.000 0.196 21 E C 0.736 177.284 176.600 -0.087 0.000 1.033 21 E CA 0.252 56.372 56.400 -0.467 0.000 0.886 21 E CB 0.414 29.914 29.700 -0.334 0.000 0.944 21 E HN 0.455 nan 8.360 nan 0.000 0.492 22 T N -0.028 114.494 114.554 -0.053 0.000 2.814 22 T HA 0.257 4.603 4.350 -0.006 0.000 0.284 22 T C 0.159 174.883 174.700 0.040 0.000 0.998 22 T CA -0.873 61.218 62.100 -0.015 0.000 0.935 22 T CB 1.190 69.964 68.868 -0.156 0.000 1.167 22 T HN 0.081 nan 8.240 nan 0.000 0.545 23 N N -0.188 118.539 118.700 0.046 0.000 2.972 23 N HA 0.158 4.895 4.740 -0.006 0.000 0.262 23 N C 0.921 176.449 175.510 0.029 0.000 1.478 23 N CA -0.643 52.435 53.050 0.047 0.000 0.841 23 N CB 1.216 39.778 38.487 0.124 0.000 1.512 23 N HN 0.670 nan 8.380 nan 0.000 0.548 24 L N -0.880 120.359 121.223 0.027 0.000 2.187 24 L HA 0.019 4.355 4.340 -0.006 0.000 0.213 24 L C 1.748 178.632 176.870 0.024 0.000 1.100 24 L CA 1.153 56.006 54.840 0.022 0.000 0.765 24 L CB -0.904 41.166 42.059 0.019 0.000 0.904 24 L HN 0.376 nan 8.230 nan 0.000 0.437 25 V N 1.051 120.987 119.914 0.036 0.000 2.568 25 V HA -0.026 4.091 4.120 -0.006 0.000 0.253 25 V C 2.159 178.265 176.094 0.019 0.000 1.072 25 V CA 1.674 63.992 62.300 0.029 0.000 1.084 25 V CB -1.255 30.589 31.823 0.035 0.000 0.676 25 V HN 0.900 nan 8.190 nan 0.000 0.469 26 G N 0.581 109.388 108.800 0.012 0.000 2.201 26 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.212 26 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.212 26 G C -0.013 174.880 174.900 -0.012 0.000 0.994 26 G CA 0.150 45.243 45.100 -0.013 0.000 0.644 26 G HN 0.784 nan 8.290 nan 0.000 0.508 27 N N -0.191 118.523 118.700 0.024 0.000 2.530 27 N HA 0.607 5.343 4.740 -0.006 0.000 0.283 27 N C 0.003 175.562 175.510 0.082 0.000 1.238 27 N CA -0.539 52.542 53.050 0.052 0.000 0.971 27 N CB 0.843 39.366 38.487 0.060 0.000 1.195 27 N HN 0.259 nan 8.380 nan 0.000 0.583 28 V N 1.090 121.084 119.914 0.134 0.000 2.479 28 V HA -0.011 4.106 4.120 -0.006 0.000 0.281 28 V C -0.126 176.090 176.094 0.203 0.000 1.031 28 V CA -0.293 62.110 62.300 0.172 0.000 1.038 28 V CB -1.053 30.869 31.823 0.165 0.000 0.981 28 V HN 0.606 nan 8.190 nan 0.000 0.478 29 Y N 6.049 126.417 120.300 0.114 0.000 2.717 29 Y HA -0.002 4.544 4.550 -0.007 0.000 0.330 29 Y C 1.246 177.075 175.900 -0.119 0.000 1.217 29 Y CA -0.023 58.086 58.100 0.015 0.000 1.506 29 Y CB 0.466 38.910 38.460 -0.026 0.000 1.268 29 Y HN 0.713 nan 8.280 nan 0.000 0.561 30 F N 3.581 123.010 119.950 -0.868 0.000 2.154 30 F HA -0.191 4.333 4.527 -0.005 0.000 0.301 30 F C 1.842 177.411 175.800 -0.385 0.000 1.087 30 F CA 1.315 58.826 58.000 -0.814 0.000 1.274 30 F CB -1.006 37.221 39.000 -1.289 0.000 1.009 30 F HN 0.439 nan 8.300 nan 0.000 0.485 31 A N 0.384 122.273 122.820 -1.552 0.000 2.019 31 A HA -0.164 4.153 4.320 -0.006 0.000 0.219 31 A C 1.956 179.246 177.584 -0.489 0.000 1.164 31 A CA 1.445 52.888 52.037 -0.990 0.000 0.644 31 A CB -1.279 17.174 19.000 -0.913 0.000 0.805 31 A HN 0.669 nan 8.150 nan 0.000 0.449 32 H N -1.687 117.178 119.070 -0.342 0.000 2.421 32 H HA -0.169 4.385 4.556 -0.003 0.000 0.298 32 H C 1.733 176.345 175.328 -1.192 0.000 1.087 32 H CA 1.708 57.384 56.048 -0.621 0.000 1.330 32 H CB -0.476 28.890 29.762 -0.660 0.000 1.388 32 H HN 0.740 nan 8.280 nan 0.000 0.526 33 Y N 0.388 120.115 120.300 -0.955 0.000 2.256 33 Y HA -0.185 4.364 4.550 -0.003 0.000 0.288 33 Y C 2.503 178.206 175.900 -0.329 0.000 1.155 33 Y CA 0.314 57.933 58.100 -0.801 0.000 1.203 33 Y CB -0.074 38.052 38.460 -0.557 0.000 0.980 33 Y HN 0.097 nan 8.280 nan 0.000 0.530 34 L N -0.838 120.299 121.223 -0.143 0.000 2.109 34 L HA -0.207 4.129 4.340 -0.006 0.000 0.207 34 L C 2.278 179.008 176.870 -0.233 0.000 1.086 34 L CA 1.767 56.513 54.840 -0.158 0.000 0.760 34 L CB -1.579 40.380 42.059 -0.166 0.000 0.910 34 L HN 0.425 nan 8.230 nan 0.000 0.437 35 H N -1.527 117.353 119.070 -0.317 0.000 2.352 35 H HA -0.227 4.326 4.556 -0.005 0.000 0.299 35 H C 2.127 177.112 175.328 -0.572 0.000 1.097 35 H CA 1.821 57.644 56.048 -0.375 0.000 1.311 35 H CB -0.002 29.598 29.762 -0.269 0.000 1.377 35 H HN 0.374 nan 8.280 nan 0.000 0.504 36 W N 1.779 122.860 121.300 -0.365 0.000 2.374 36 W HA -0.103 4.556 4.660 -0.001 0.000 0.288 36 W C 2.387 178.758 176.519 -0.245 0.000 1.218 36 W CA 0.251 57.416 57.345 -0.301 0.000 1.245 36 W CB -0.979 28.456 29.460 -0.041 0.000 1.126 36 W HN 0.321 nan 8.180 nan 0.000 0.545 37 Q N -0.390 119.328 119.800 -0.137 0.000 2.077 37 Q HA -0.158 4.179 4.340 -0.006 0.000 0.206 37 Q C 2.546 178.426 176.000 -0.199 0.000 0.989 37 Q CA 1.964 57.444 55.803 -0.539 0.000 0.853 37 Q CB -0.941 27.382 28.738 -0.690 0.000 0.907 37 Q HN 0.332 nan 8.270 nan 0.000 0.418 38 G N 0.468 109.183 108.800 -0.142 0.000 2.459 38 G HA2 -0.286 3.671 3.960 -0.006 0.000 0.217 38 G HA3 -0.286 3.671 3.960 -0.006 0.000 0.217 38 G C 0.977 175.944 174.900 0.111 0.000 1.183 38 G CA 1.184 46.272 45.100 -0.021 0.000 0.776 38 G HN 0.349 nan 8.290 nan 0.000 0.552 39 H N -0.217 118.900 119.070 0.078 0.000 2.352 39 H HA -0.100 4.454 4.556 -0.004 0.000 0.299 39 H C 2.743 177.999 175.328 -0.120 0.000 1.097 39 H CA 0.900 56.972 56.048 0.040 0.000 1.311 39 H CB -1.179 28.596 29.762 0.021 0.000 1.377 39 H HN 0.381 nan 8.280 nan 0.000 0.504 40 C N 2.115 121.371 119.300 -0.074 0.000 2.436 40 C HA -0.119 4.337 4.460 -0.006 0.000 0.277 40 C C 3.045 178.212 174.990 0.295 0.000 1.241 40 C CA 1.292 60.370 59.018 0.100 0.000 1.721 40 C CB -0.720 27.212 27.740 0.320 0.000 2.043 40 C HN 0.722 nan 8.230 nan 0.000 0.472 41 R N 0.784 121.437 120.500 0.255 0.000 2.120 41 R HA -0.093 4.244 4.340 -0.006 0.000 0.234 41 R C 1.772 178.190 176.300 0.197 0.000 1.123 41 R CA 2.087 58.316 56.100 0.215 0.000 0.975 41 R CB -0.664 29.749 30.300 0.188 0.000 0.866 41 R HN 0.609 nan 8.270 nan 0.000 0.446 42 E N 0.263 120.564 120.200 0.168 0.000 2.046 42 E HA -0.125 4.221 4.350 -0.006 0.000 0.190 42 E C 1.837 178.466 176.600 0.049 0.000 0.982 42 E CA 1.241 57.699 56.400 0.096 0.000 0.800 42 E CB -0.143 29.602 29.700 0.076 0.000 0.756 42 E HN 0.515 nan 8.360 nan 0.000 0.449 43 H N -0.511 118.620 119.070 0.101 0.000 2.387 43 H HA -0.153 4.398 4.556 -0.007 0.000 0.299 43 H C 1.676 177.055 175.328 0.084 0.000 1.099 43 H CA 1.705 57.839 56.048 0.143 0.000 1.315 43 H CB -0.161 29.765 29.762 0.273 0.000 1.380 43 H HN 0.138 nan 8.280 nan 0.000 0.513 44 F N 0.566 120.475 119.950 -0.069 0.000 2.095 44 F HA -0.205 4.318 4.527 -0.007 0.000 0.298 44 F C 2.101 177.797 175.800 -0.175 0.000 1.104 44 F CA 1.171 58.916 58.000 -0.424 0.000 1.232 44 F CB -0.409 38.266 39.000 -0.541 0.000 0.987 44 F HN 0.084 nan 8.300 nan 0.000 0.475 45 L N -0.277 120.945 121.223 -0.001 0.000 2.017 45 L HA -0.240 4.096 4.340 -0.006 0.000 0.208 45 L C 2.738 179.520 176.870 -0.145 0.000 1.073 45 L CA 1.495 56.303 54.840 -0.054 0.000 0.745 45 L CB -1.143 40.934 42.059 0.030 0.000 0.894 45 L HN 0.299 nan 8.230 nan 0.000 0.432 46 A N -0.532 122.211 122.820 -0.128 0.000 1.933 46 A HA -0.224 4.092 4.320 -0.006 0.000 0.218 46 A C 1.837 179.305 177.584 -0.193 0.000 1.175 46 A CA 1.934 53.889 52.037 -0.136 0.000 0.628 46 A CB -0.410 18.510 19.000 -0.133 0.000 0.814 46 A HN 0.383 nan 8.150 nan 0.000 0.444 47 D N -1.622 118.596 120.400 -0.303 0.000 2.194 47 D HA -0.024 4.613 4.640 -0.006 0.000 0.204 47 D C 1.085 176.934 176.300 -0.752 0.000 0.964 47 D CA 1.110 54.790 54.000 -0.532 0.000 0.846 47 D CB -0.083 40.323 40.800 -0.657 0.000 0.962 47 D HN 0.646 nan 8.370 nan 0.000 0.490 48 H N -1.840 116.977 119.070 -0.422 0.000 3.680 48 H HA 0.537 5.090 4.556 -0.005 0.000 0.260 48 H C -0.063 175.059 175.328 -0.343 0.000 1.183 48 H CA 0.147 55.924 56.048 -0.451 0.000 1.159 48 H CB 1.226 30.546 29.762 -0.737 0.000 1.567 48 H HN 0.004 nan 8.280 nan 0.000 0.648 49 A N 2.100 124.798 122.820 -0.204 0.000 3.292 49 A HA 0.309 4.626 4.320 -0.006 0.000 0.231 49 A C -1.884 175.658 177.584 -0.071 0.000 0.952 49 A CA -0.810 51.170 52.037 -0.095 0.000 1.044 49 A CB 0.553 19.525 19.000 -0.047 0.000 1.236 49 A HN -0.092 nan 8.150 nan 0.000 0.525 50 P HA -0.185 nan 4.420 nan 0.000 0.217 50 P C 1.719 178.999 177.300 -0.032 0.000 1.148 50 P CA 2.121 65.187 63.100 -0.056 0.000 0.828 50 P CB 0.014 31.681 31.700 -0.055 0.000 0.783 51 G N 0.085 108.871 108.800 -0.024 0.000 2.432 51 G HA2 -0.193 3.763 3.960 -0.006 0.000 0.219 51 G HA3 -0.193 3.763 3.960 -0.006 0.000 0.219 51 G C 1.691 176.588 174.900 -0.005 0.000 1.135 51 G CA 0.631 45.724 45.100 -0.011 0.000 0.767 51 G HN 0.205 nan 8.290 nan 0.000 0.550 52 V N 0.769 120.681 119.914 -0.003 0.000 2.379 52 V HA -0.102 4.014 4.120 -0.006 0.000 0.245 52 V C 2.825 178.923 176.094 0.007 0.000 1.044 52 V CA 1.416 63.721 62.300 0.009 0.000 1.036 52 V CB -0.292 31.544 31.823 0.021 0.000 0.664 52 V HN 0.266 nan 8.190 nan 0.000 0.453 53 M N 0.108 119.705 119.600 -0.005 0.000 2.073 53 M HA -0.230 4.246 4.480 -0.006 0.000 0.258 53 M C 2.375 178.672 176.300 -0.006 0.000 1.070 53 M CA 2.521 57.816 55.300 -0.009 0.000 1.103 53 M CB -1.010 31.574 32.600 -0.027 0.000 1.321 53 M HN 0.418 nan 8.290 nan 0.000 0.405 54 A N -0.267 122.548 122.820 -0.008 0.000 1.877 54 A HA -0.048 4.269 4.320 -0.006 0.000 0.216 54 A C 2.272 179.856 177.584 0.001 0.000 1.186 54 A CA 2.136 54.169 52.037 -0.005 0.000 0.620 54 A CB -1.039 17.956 19.000 -0.007 0.000 0.822 54 A HN 0.564 nan 8.150 nan 0.000 0.443 55 A N -0.380 122.442 122.820 0.003 0.000 2.131 55 A HA -0.035 4.281 4.320 -0.006 0.000 0.220 55 A C 2.027 179.617 177.584 0.011 0.000 1.158 55 A CA 1.381 53.423 52.037 0.008 0.000 0.665 55 A CB -0.636 18.370 19.000 0.010 0.000 0.795 55 A HN 0.514 nan 8.150 nan 0.000 0.460 56 L N -1.255 119.975 121.223 0.011 0.000 2.201 56 L HA -0.169 4.167 4.340 -0.006 0.000 0.212 56 L C 2.996 179.873 176.870 0.012 0.000 1.105 56 L CA 0.874 55.722 54.840 0.014 0.000 0.775 56 L CB -0.501 41.567 42.059 0.015 0.000 0.913 56 L HN 0.442 nan 8.230 nan 0.000 0.440 57 A N -0.286 122.539 122.820 0.009 0.000 1.930 57 A HA -0.224 4.092 4.320 -0.006 0.000 0.217 57 A C 1.901 179.490 177.584 0.009 0.000 1.175 57 A CA 1.862 53.904 52.037 0.008 0.000 0.627 57 A CB -0.379 18.624 19.000 0.005 0.000 0.815 57 A HN 0.377 nan 8.150 nan 0.000 0.443 58 D N -1.261 119.144 120.400 0.009 0.000 2.092 58 D HA 0.154 4.790 4.640 -0.006 0.000 0.203 58 D C 1.512 177.818 176.300 0.010 0.000 0.978 58 D CA 2.201 56.206 54.000 0.009 0.000 0.861 58 D CB -0.159 40.646 40.800 0.008 0.000 1.005 58 D HN 0.315 nan 8.370 nan 0.000 0.450 59 G N -0.982 107.825 108.800 0.012 0.000 4.189 59 G HA2 0.145 4.102 3.960 -0.006 0.000 0.220 59 G HA3 0.145 4.102 3.960 -0.006 0.000 0.220 59 G C -0.652 174.257 174.900 0.014 0.000 1.071 59 G CA -0.279 44.828 45.100 0.012 0.000 0.854 59 G HN 0.267 nan 8.290 nan 0.000 0.426 60 L N 2.343 123.576 121.223 0.016 0.000 2.305 60 L HA 0.832 5.168 4.340 -0.006 0.000 0.281 60 L C 0.178 177.062 176.870 0.023 0.000 1.085 60 L CA -0.411 54.442 54.840 0.021 0.000 0.813 60 L CB 1.286 43.358 42.059 0.023 0.000 1.157 60 L HN 0.126 nan 8.230 nan 0.000 0.436 61 A N 6.400 129.236 122.820 0.028 0.000 2.303 61 A HA 0.671 4.988 4.320 -0.006 0.000 0.320 61 A C -1.005 176.602 177.584 0.039 0.000 1.192 61 A CA -0.565 51.490 52.037 0.030 0.000 0.821 61 A CB 0.558 19.574 19.000 0.026 0.000 1.188 61 A HN 0.707 nan 8.150 nan 0.000 0.492 62 L N 3.705 124.950 121.223 0.037 0.000 2.272 62 L HA 0.384 4.720 4.340 -0.006 0.000 0.284 62 L C -0.724 176.166 176.870 0.034 0.000 1.045 62 L CA -0.575 54.288 54.840 0.039 0.000 0.842 62 L CB 1.102 43.186 42.059 0.041 0.000 1.224 62 L HN 0.417 nan 8.230 nan 0.000 0.430 63 V N 1.762 121.696 119.914 0.034 0.000 2.427 63 V HA 0.255 4.372 4.120 -0.006 0.000 0.286 63 V C 0.555 176.662 176.094 0.021 0.000 1.034 63 V CA -0.513 61.804 62.300 0.028 0.000 0.893 63 V CB 1.726 33.570 31.823 0.035 0.000 0.982 63 V HN 0.648 nan 8.190 nan 0.000 0.452 64 T N 4.666 119.229 114.554 0.015 0.000 2.799 64 T HA 0.176 4.522 4.350 -0.006 0.000 0.296 64 T C 1.128 175.834 174.700 0.011 0.000 0.947 64 T CA -0.204 61.903 62.100 0.012 0.000 1.141 64 T CB 1.329 70.201 68.868 0.005 0.000 0.891 64 T HN 0.423 nan 8.240 nan 0.000 0.533 65 V N 2.592 122.511 119.914 0.009 0.000 2.500 65 V HA 0.115 4.231 4.120 -0.006 0.000 0.243 65 V C 0.682 176.784 176.094 0.013 0.000 1.039 65 V CA 1.016 63.321 62.300 0.009 0.000 1.053 65 V CB -0.352 31.468 31.823 -0.005 0.000 0.695 65 V HN 1.046 nan 8.190 nan 0.000 0.463 66 D N -1.698 118.714 120.400 0.019 0.000 2.622 66 D HA 0.521 5.158 4.640 -0.006 0.000 0.255 66 D C -0.905 175.423 176.300 0.046 0.000 1.246 66 D CA -0.306 53.713 54.000 0.031 0.000 0.795 66 D CB 1.634 42.455 40.800 0.035 0.000 1.369 66 D HN 0.314 nan 8.370 nan 0.000 0.425 67 C N -1.340 117.995 119.300 0.058 0.000 3.173 67 C HA 0.930 5.386 4.460 -0.006 0.000 0.310 67 C C -1.312 173.748 174.990 0.117 0.000 1.306 67 C CA -0.510 58.555 59.018 0.078 0.000 1.426 67 C CB 1.520 29.275 27.740 0.025 0.000 1.800 67 C HN 0.909 nan 8.230 nan 0.000 0.470 68 H N 0.429 119.505 119.070 0.010 0.000 2.996 68 H HA 0.737 5.289 4.556 -0.006 0.000 0.368 68 H C -1.264 174.026 175.328 -0.063 0.000 1.185 68 H CA 0.597 56.634 56.048 -0.019 0.000 1.160 68 H CB 2.106 31.862 29.762 -0.010 0.000 1.820 68 H HN 1.354 nan 8.280 nan 0.000 0.547 69 A N 3.861 126.378 122.820 -0.505 0.000 2.486 69 A HA 0.415 4.731 4.320 -0.006 0.000 0.300 69 A C -1.356 175.709 177.584 -0.865 0.000 1.048 69 A CA -0.800 50.884 52.037 -0.589 0.000 0.696 69 A CB 1.632 20.161 19.000 -0.785 0.000 1.278 69 A HN 0.671 nan 8.150 nan 0.000 0.405 70 D N 1.326 121.252 120.400 -0.790 0.000 2.278 70 D HA 0.542 5.179 4.640 -0.006 0.000 0.245 70 D C -1.394 174.118 176.300 -1.313 0.000 1.052 70 D CA 0.318 53.835 54.000 -0.806 0.000 0.834 70 D CB 1.484 42.024 40.800 -0.434 0.000 1.194 70 D HN 0.324 nan 8.370 nan 0.000 0.481 71 F N 1.724 121.240 119.950 -0.722 0.000 2.427 71 F HA 0.249 4.772 4.527 -0.007 0.000 0.346 71 F C 0.502 175.992 175.800 -0.517 0.000 1.120 71 F CA -0.660 56.931 58.000 -0.682 0.000 1.033 71 F CB 0.872 39.549 39.000 -0.538 0.000 1.126 71 F HN 0.347 nan 8.300 nan 0.000 0.462 72 Y N 1.342 121.670 120.300 0.046 0.000 2.664 72 Y HA 0.619 5.165 4.550 -0.007 0.000 0.278 72 Y C 0.809 176.744 175.900 0.059 0.000 1.130 72 Y CA -0.365 57.763 58.100 0.047 0.000 1.260 72 Y CB 0.057 38.544 38.460 0.045 0.000 1.369 72 Y HN 0.518 nan 8.280 nan 0.000 0.499 73 A N 0.691 123.647 122.820 0.227 0.000 2.572 73 A HA 0.539 4.856 4.320 -0.006 0.000 0.295 73 A C -0.942 176.741 177.584 0.166 0.000 1.072 73 A CA -0.933 51.207 52.037 0.172 0.000 0.691 73 A CB 0.919 20.024 19.000 0.175 0.000 1.291 73 A HN 0.206 nan 8.150 nan 0.000 0.404 74 E N 1.437 121.717 120.200 0.134 0.000 2.338 74 E HA 0.472 4.818 4.350 -0.006 0.000 0.272 74 E C 0.425 177.137 176.600 0.186 0.000 1.029 74 E CA -0.180 56.305 56.400 0.142 0.000 0.872 74 E CB 1.017 30.770 29.700 0.088 0.000 1.015 74 E HN 0.716 nan 8.360 nan 0.000 0.417 75 G N 1.874 110.825 108.800 0.252 0.000 2.476 75 G HA2 0.420 4.377 3.960 -0.006 0.000 0.286 75 G HA3 0.420 4.377 3.960 -0.006 0.000 0.286 75 G C -0.732 174.258 174.900 0.151 0.000 1.177 75 G CA -0.584 44.659 45.100 0.239 0.000 0.870 75 G HN 0.467 nan 8.290 nan 0.000 0.528 76 S N -0.989 114.778 115.700 0.111 0.000 2.627 76 S HA 0.700 5.167 4.470 -0.006 0.000 0.283 76 S C 0.271 174.873 174.600 0.003 0.000 1.127 76 S CA -0.218 58.007 58.200 0.041 0.000 0.863 76 S CB 1.787 65.018 63.200 0.051 0.000 1.121 76 S HN 1.195 nan 8.310 nan 0.000 0.479 77 A N 0.450 123.189 122.820 -0.134 0.000 2.565 77 A HA 0.481 4.798 4.320 -0.006 0.000 0.237 77 A C 0.174 177.754 177.584 -0.007 0.000 1.053 77 A CA 0.575 52.450 52.037 -0.270 0.000 0.755 77 A CB -1.115 17.431 19.000 -0.757 0.000 0.980 77 A HN 1.171 nan 8.150 nan 0.000 0.506 78 F N -1.227 118.730 119.950 0.013 0.000 2.517 78 F HA -0.206 4.309 4.527 -0.021 0.000 0.434 78 F C 0.386 176.173 175.800 -0.022 0.000 0.564 78 F CA 0.922 58.927 58.000 0.009 0.000 1.414 78 F CB -1.729 37.297 39.000 0.042 0.000 2.009 78 F HN 0.597 nan 8.300 nan 0.000 0.274 79 D N 2.408 122.883 120.400 0.126 0.000 2.493 79 D HA 0.069 4.706 4.640 -0.006 0.000 0.240 79 D C 0.430 176.731 176.300 0.001 0.000 1.142 79 D CA 0.443 54.486 54.000 0.073 0.000 0.872 79 D CB 0.575 41.426 40.800 0.085 0.000 1.173 79 D HN 0.393 nan 8.370 nan 0.000 0.467 80 E N 1.860 122.057 120.200 -0.006 0.000 2.089 80 E HA 0.299 4.646 4.350 -0.006 0.000 0.284 80 E C -1.225 175.349 176.600 -0.044 0.000 1.023 80 E CA -0.629 55.735 56.400 -0.061 0.000 0.819 80 E CB 0.662 30.332 29.700 -0.050 0.000 1.076 80 E HN 0.069 nan 8.360 nan 0.000 0.396 81 V N 4.997 124.856 119.914 -0.091 0.000 2.417 81 V HA 0.214 4.331 4.120 -0.006 0.000 0.291 81 V C -0.159 175.904 176.094 -0.052 0.000 1.024 81 V CA -0.746 61.535 62.300 -0.031 0.000 0.861 81 V CB 1.556 33.346 31.823 -0.055 0.000 0.985 81 V HN 0.710 nan 8.190 nan 0.000 0.436 82 E N 3.136 123.342 120.200 0.012 0.000 2.130 82 E HA 0.339 4.685 4.350 -0.006 0.000 0.284 82 E C -0.951 175.685 176.600 0.060 0.000 1.018 82 E CA -0.430 55.968 56.400 -0.004 0.000 0.817 82 E CB 1.884 31.583 29.700 -0.001 0.000 1.078 82 E HN 0.484 nan 8.360 nan 0.000 0.396 83 V N 5.338 125.287 119.914 0.058 0.000 2.339 83 V HA 0.171 4.287 4.120 -0.006 0.000 0.261 83 V C 0.195 176.355 176.094 0.111 0.000 1.058 83 V CA -0.364 61.987 62.300 0.085 0.000 0.897 83 V CB -0.006 31.933 31.823 0.194 0.000 1.052 83 V HN 0.526 nan 8.190 nan 0.000 0.480 84 R N 4.929 125.468 120.500 0.066 0.000 2.198 84 R HA 0.558 4.894 4.340 -0.006 0.000 0.339 84 R C -0.339 175.977 176.300 0.026 0.000 1.020 84 R CA -0.290 55.840 56.100 0.049 0.000 0.864 84 R CB 1.369 31.686 30.300 0.028 0.000 1.105 84 R HN 0.633 nan 8.270 nan 0.000 0.463 85 M N 4.075 123.690 119.600 0.024 0.000 2.336 85 M HA 0.446 4.922 4.480 -0.006 0.000 0.342 85 M C -1.154 175.018 176.300 -0.214 0.000 1.128 85 M CA -0.185 54.984 55.300 -0.219 0.000 1.016 85 M CB 1.291 33.807 32.600 -0.140 0.000 1.665 85 M HN 0.513 nan 8.290 nan 0.000 0.445 86 M N 4.290 123.685 119.600 -0.340 0.000 2.518 86 M HA 0.374 4.851 4.480 -0.006 0.000 0.300 86 M C -1.300 174.826 176.300 -0.291 0.000 1.175 86 M CA -1.097 54.060 55.300 -0.239 0.000 0.890 86 M CB 2.278 34.784 32.600 -0.157 0.000 1.710 86 M HN 0.632 nan 8.290 nan 0.000 0.453 87 L N 2.411 123.497 121.223 -0.229 0.000 2.433 87 L HA 0.063 4.400 4.340 -0.006 0.000 0.275 87 L C 0.531 177.315 176.870 -0.143 0.000 1.128 87 L CA 0.926 55.650 54.840 -0.194 0.000 0.875 87 L CB 0.130 42.098 42.059 -0.153 0.000 1.171 87 L HN 0.708 nan 8.230 nan 0.000 0.463 88 D N 3.896 124.212 120.400 -0.140 0.000 2.149 88 D HA 0.037 4.674 4.640 -0.006 0.000 0.206 88 D C 0.295 176.549 176.300 -0.077 0.000 0.967 88 D CA 0.863 54.803 54.000 -0.100 0.000 0.848 88 D CB 0.378 41.121 40.800 -0.096 0.000 0.998 88 D HN 0.588 nan 8.370 nan 0.000 0.474 89 R N -0.667 119.786 120.500 -0.078 0.000 2.633 89 R HA 0.381 4.717 4.340 -0.006 0.000 0.255 89 R C -2.203 174.060 176.300 -0.062 0.000 1.106 89 R CA -0.627 55.437 56.100 -0.061 0.000 0.959 89 R CB 0.630 30.899 30.300 -0.051 0.000 1.259 89 R HN 0.102 nan 8.270 nan 0.000 0.453 90 L N 3.302 124.496 121.223 -0.049 0.000 2.356 90 L HA 0.626 4.962 4.340 -0.006 0.000 0.277 90 L C -1.511 175.341 176.870 -0.030 0.000 0.996 90 L CA -0.380 54.434 54.840 -0.042 0.000 0.822 90 L CB 1.761 43.801 42.059 -0.032 0.000 1.256 90 L HN 0.655 nan 8.230 nan 0.000 0.413 91 D N 3.802 124.183 120.400 -0.032 0.000 2.478 91 D HA 0.339 4.975 4.640 -0.006 0.000 0.240 91 D C 0.556 176.861 176.300 0.009 0.000 1.364 91 D CA 0.730 54.722 54.000 -0.013 0.000 0.987 91 D CB 2.075 42.863 40.800 -0.020 0.000 1.328 91 D HN 0.848 nan 8.370 nan 0.000 0.584 92 G N 3.913 112.736 108.800 0.038 0.000 3.284 92 G HA2 -0.420 3.537 3.960 -0.006 0.000 0.351 92 G HA3 -0.420 3.537 3.960 -0.006 0.000 0.351 92 G C 0.848 175.820 174.900 0.120 0.000 1.232 92 G CA 1.515 46.665 45.100 0.083 0.000 1.001 92 G HN 0.782 nan 8.290 nan 0.000 0.639 93 H N 0.706 119.777 119.070 0.001 0.000 2.705 93 H HA 0.558 5.111 4.556 -0.006 0.000 0.269 93 H C 1.152 176.482 175.328 0.003 0.000 0.998 93 H CA 0.084 56.134 56.048 0.003 0.000 1.193 93 H CB 0.269 30.033 29.762 0.003 0.000 1.485 93 H HN 0.512 nan 8.280 nan 0.000 0.521 94 R N 1.274 121.561 120.500 -0.355 0.000 2.474 94 R HA 0.482 4.818 4.340 -0.006 0.000 0.295 94 R C -0.938 175.274 176.300 -0.147 0.000 0.980 94 R CA -0.824 55.079 56.100 -0.328 0.000 0.934 94 R CB 2.058 32.154 30.300 -0.340 0.000 1.101 94 R HN 0.196 nan 8.270 nan 0.000 0.469 95 I N 1.359 121.861 120.570 -0.113 0.000 2.447 95 I HA 0.342 4.508 4.170 -0.006 0.000 0.287 95 I C -0.304 175.767 176.117 -0.076 0.000 1.023 95 I CA -0.749 60.503 61.300 -0.081 0.000 1.083 95 I CB 2.087 40.050 38.000 -0.061 0.000 1.245 95 I HN 0.606 nan 8.210 nan 0.000 0.434 96 A N 7.899 130.671 122.820 -0.079 0.000 2.271 96 A HA 0.877 5.194 4.320 -0.006 0.000 0.317 96 A C -0.480 177.036 177.584 -0.112 0.000 1.245 96 A CA -0.446 51.549 52.037 -0.070 0.000 0.857 96 A CB 0.695 19.658 19.000 -0.061 0.000 1.175 96 A HN 0.735 nan 8.150 nan 0.000 0.512 97 M N 2.122 121.645 119.600 -0.129 0.000 2.528 97 M HA 0.481 4.957 4.480 -0.006 0.000 0.321 97 M C 0.252 176.356 176.300 -0.327 0.000 1.153 97 M CA -0.308 54.813 55.300 -0.298 0.000 0.951 97 M CB 2.446 34.799 32.600 -0.412 0.000 1.705 97 M HN 0.790 nan 8.290 nan 0.000 0.451 98 S N 0.967 116.392 115.700 -0.459 0.000 2.607 98 S HA 0.879 5.345 4.470 -0.006 0.000 0.303 98 S C -1.111 173.133 174.600 -0.594 0.000 1.086 98 S CA -0.774 57.233 58.200 -0.322 0.000 0.995 98 S CB 1.250 64.375 63.200 -0.125 0.000 1.084 98 S HN 0.486 nan 8.310 nan 0.000 0.507 99 F N 0.109 120.037 119.950 -0.036 0.000 2.561 99 F HA 0.457 4.980 4.527 -0.007 0.000 0.313 99 F C -0.597 175.153 175.800 -0.083 0.000 1.126 99 F CA -0.763 57.159 58.000 -0.129 0.000 0.918 99 F CB 1.971 40.792 39.000 -0.298 0.000 1.199 99 F HN 0.447 nan 8.300 nan 0.000 0.444 100 D N 1.837 122.289 120.400 0.086 0.000 2.168 100 D HA 0.289 4.925 4.640 -0.006 0.000 0.246 100 D C -1.156 175.224 176.300 0.133 0.000 1.050 100 D CA -0.206 53.891 54.000 0.162 0.000 0.857 100 D CB 1.256 42.138 40.800 0.135 0.000 1.169 100 D HN 0.361 nan 8.370 nan 0.000 0.453 101 Y N 0.785 121.251 120.300 0.277 0.000 2.478 101 Y HA 0.418 4.963 4.550 -0.008 0.000 0.329 101 Y C -0.115 175.941 175.900 0.259 0.000 0.967 101 Y CA -0.954 57.332 58.100 0.310 0.000 1.255 101 Y CB 1.189 39.929 38.460 0.466 0.000 1.103 101 Y HN -0.022 nan 8.280 nan 0.000 0.497 102 V N 4.519 124.615 119.914 0.305 0.000 2.357 102 V HA 0.355 4.471 4.120 -0.006 0.000 0.284 102 V C 0.054 176.250 176.094 0.170 0.000 1.018 102 V CA -1.121 61.307 62.300 0.214 0.000 0.841 102 V CB 1.374 33.282 31.823 0.141 0.000 0.991 102 V HN 0.691 nan 8.190 nan 0.000 0.437 103 R N 3.655 124.258 120.500 0.172 0.000 2.370 103 R HA 0.231 4.567 4.340 -0.006 0.000 0.309 103 R C 0.750 177.098 176.300 0.081 0.000 1.059 103 R CA 0.093 56.266 56.100 0.121 0.000 0.981 103 R CB 0.998 31.377 30.300 0.132 0.000 0.972 103 R HN 0.720 nan 8.270 nan 0.000 0.437 104 V N 1.296 121.240 119.914 0.050 0.000 3.644 104 V HA 0.488 4.605 4.120 -0.006 0.000 0.267 104 V C 0.320 176.427 176.094 0.023 0.000 1.277 104 V CA 0.604 62.923 62.300 0.031 0.000 1.096 104 V CB 0.088 31.919 31.823 0.014 0.000 0.828 104 V HN 0.700 nan 8.190 nan 0.000 0.446 105 A N 0.894 123.729 122.820 0.025 0.000 2.577 105 A HA 0.810 5.127 4.320 -0.006 0.000 0.297 105 A C -3.240 174.366 177.584 0.036 0.000 1.060 105 A CA -1.231 50.819 52.037 0.022 0.000 0.697 105 A CB 1.262 20.266 19.000 0.007 0.000 1.281 105 A HN 0.098 nan 8.150 nan 0.000 0.402 106 P HA 0.507 nan 4.420 nan 0.000 0.275 106 P C 0.773 178.093 177.300 0.033 0.000 1.266 106 P CA 1.394 64.510 63.100 0.028 0.000 0.793 106 P CB 0.662 32.377 31.700 0.025 0.000 1.074 107 G N -0.116 108.700 108.800 0.026 0.000 2.698 107 G HA2 -0.114 3.842 3.960 -0.006 0.000 0.233 107 G HA3 -0.114 3.842 3.960 -0.006 0.000 0.233 107 G C -2.636 172.282 174.900 0.030 0.000 1.352 107 G CA -0.410 44.707 45.100 0.028 0.000 0.879 107 G HN 0.703 nan 8.290 nan 0.000 0.567 108 P HA 0.447 nan 4.420 nan 0.000 0.276 108 P C -2.634 174.691 177.300 0.042 0.000 1.244 108 P CA -1.230 61.889 63.100 0.032 0.000 0.801 108 P CB 0.003 31.721 31.700 0.029 0.000 1.006 109 P HA 0.092 nan 4.420 nan 0.000 0.261 109 P C -0.623 176.716 177.300 0.065 0.000 1.183 109 P CA 0.779 63.910 63.100 0.052 0.000 0.761 109 P CB -0.075 31.651 31.700 0.043 0.000 0.785 110 T N 4.046 118.654 114.554 0.090 0.000 2.881 110 T HA 0.280 4.627 4.350 -0.006 0.000 0.291 110 T C -0.410 174.383 174.700 0.155 0.000 0.990 110 T CA -0.559 61.606 62.100 0.109 0.000 0.976 110 T CB 0.733 69.666 68.868 0.109 0.000 0.970 110 T HN 0.132 nan 8.240 nan 0.000 0.438 111 L N 4.957 126.275 121.223 0.158 0.000 2.485 111 L HA 0.283 4.619 4.340 -0.006 0.000 0.279 111 L C 0.875 177.931 176.870 0.310 0.000 1.124 111 L CA 0.229 55.209 54.840 0.232 0.000 0.888 111 L CB -0.330 41.839 42.059 0.184 0.000 1.217 111 L HN 0.740 nan 8.230 nan 0.000 0.464 112 L N 4.828 126.262 121.223 0.352 0.000 2.162 112 L HA 0.305 4.641 4.340 -0.006 0.000 0.205 112 L C 0.892 177.916 176.870 0.257 0.000 1.086 112 L CA 0.718 55.767 54.840 0.348 0.000 0.778 112 L CB -0.374 41.956 42.059 0.451 0.000 0.928 112 L HN 0.816 nan 8.230 nan 0.000 0.446 113 A N -0.443 122.540 122.820 0.273 0.000 2.566 113 A HA 0.570 4.887 4.320 -0.006 0.000 0.290 113 A C -1.638 176.113 177.584 0.280 0.000 1.071 113 A CA -0.582 51.391 52.037 -0.107 0.000 0.658 113 A CB 1.274 19.928 19.000 -0.575 0.000 1.285 113 A HN 0.111 nan 8.150 nan 0.000 0.427 114 Q N 0.203 120.045 119.800 0.070 0.000 2.456 114 Q HA 0.800 5.137 4.340 -0.006 0.000 0.283 114 Q C -0.231 175.924 176.000 0.259 0.000 1.084 114 Q CA -0.513 55.487 55.803 0.329 0.000 0.801 114 Q CB 2.247 31.174 28.738 0.316 0.000 1.434 114 Q HN 1.850 nan 8.270 nan 0.000 0.419 115 G N 0.713 109.749 108.800 0.393 0.000 2.687 115 G HA2 0.728 4.685 3.960 -0.006 0.000 0.291 115 G HA3 0.728 4.685 3.960 -0.006 0.000 0.291 115 G C -1.594 173.556 174.900 0.417 0.000 1.420 115 G CA -0.919 44.397 45.100 0.361 0.000 0.796 115 G HN 0.501 nan 8.290 nan 0.000 0.485 116 R N -0.552 120.177 120.500 0.381 0.000 2.643 116 R HA 0.548 4.884 4.340 -0.006 0.000 0.269 116 R C -1.552 174.927 176.300 0.298 0.000 1.037 116 R CA -0.739 55.545 56.100 0.306 0.000 0.894 116 R CB 2.712 33.097 30.300 0.142 0.000 1.238 116 R HN 0.619 nan 8.270 nan 0.000 0.459 117 Q N 1.149 121.117 119.800 0.279 0.000 2.353 117 Q HA 0.391 4.728 4.340 -0.006 0.000 0.275 117 Q C -1.660 174.402 176.000 0.103 0.000 1.029 117 Q CA -0.521 55.400 55.803 0.196 0.000 0.848 117 Q CB 2.841 31.742 28.738 0.273 0.000 1.390 117 Q HN 0.600 nan 8.270 nan 0.000 0.401 118 T N 2.102 116.687 114.554 0.052 0.000 2.797 118 T HA 0.556 4.903 4.350 -0.006 0.000 0.279 118 T C -0.563 174.138 174.700 0.001 0.000 0.991 118 T CA -0.592 61.511 62.100 0.005 0.000 0.979 118 T CB 1.240 70.097 68.868 -0.018 0.000 0.943 118 T HN 0.459 nan 8.240 nan 0.000 0.444 119 V N 0.248 120.151 119.914 -0.019 0.000 2.628 119 V HA 0.995 5.112 4.120 -0.006 0.000 0.306 119 V C -0.342 175.714 176.094 -0.063 0.000 1.045 119 V CA -1.246 61.044 62.300 -0.017 0.000 0.905 119 V CB 1.217 33.047 31.823 0.012 0.000 0.997 119 V HN 1.069 nan 8.190 nan 0.000 0.436 120 A N 3.609 126.405 122.820 -0.040 0.000 2.304 120 A HA 0.697 5.013 4.320 -0.006 0.000 0.323 120 A C -0.049 177.582 177.584 0.078 0.000 1.195 120 A CA -0.441 51.567 52.037 -0.048 0.000 0.826 120 A CB 0.841 19.863 19.000 0.036 0.000 1.184 120 A HN 1.168 nan 8.150 nan 0.000 0.496 121 C N 4.201 123.581 119.300 0.132 0.000 2.373 121 C HA 0.623 5.079 4.460 -0.006 0.000 0.354 121 C C 0.191 175.276 174.990 0.158 0.000 1.249 121 C CA -0.551 58.544 59.018 0.128 0.000 1.784 121 C CB -1.209 26.591 27.740 0.101 0.000 2.408 121 C HN 0.743 nan 8.230 nan 0.000 0.542 122 M N 2.982 122.635 119.600 0.089 0.000 2.591 122 M HA 0.569 5.046 4.480 -0.006 0.000 0.306 122 M C -0.402 175.913 176.300 0.025 0.000 1.190 122 M CA -0.564 54.766 55.300 0.049 0.000 0.889 122 M CB 1.826 34.451 32.600 0.041 0.000 1.728 122 M HN 0.665 nan 8.290 nan 0.000 0.458 123 R N 1.125 121.629 120.500 0.007 0.000 2.637 123 R HA 0.689 5.025 4.340 -0.006 0.000 0.291 123 R C -0.766 175.534 176.300 -0.000 0.000 0.963 123 R CA -0.604 55.499 56.100 0.005 0.000 0.901 123 R CB 1.603 31.904 30.300 0.003 0.000 1.160 123 R HN 0.716 nan 8.270 nan 0.000 0.457 124 R N 1.828 122.330 120.500 0.004 0.000 2.674 124 R HA 0.416 4.752 4.340 -0.006 0.000 0.270 124 R C -1.165 175.141 176.300 0.011 0.000 1.492 124 R CA -0.512 55.590 56.100 0.004 0.000 1.624 124 R CB 0.946 31.248 30.300 0.004 0.000 1.307 124 R HN 0.433 nan 8.270 nan 0.000 0.683 125 A N 0.481 123.308 122.820 0.012 0.000 2.328 125 A HA 0.778 5.094 4.320 -0.006 0.000 0.284 125 A C 1.236 178.838 177.584 0.031 0.000 1.160 125 A CA 0.367 52.416 52.037 0.019 0.000 0.818 125 A CB 0.288 19.296 19.000 0.014 0.000 1.087 125 A HN 0.875 nan 8.150 nan 0.000 0.504 126 G N 1.081 109.907 108.800 0.043 0.000 4.492 126 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.265 126 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.265 126 G C 0.747 175.722 174.900 0.125 0.000 1.702 126 G CA 1.272 46.412 45.100 0.067 0.000 1.266 126 G HN 1.737 nan 8.290 nan 0.000 0.643 127 H N 0.475 119.546 119.070 0.001 0.000 2.237 127 H HA 0.464 5.016 4.556 -0.006 0.000 0.187 127 H C 1.368 176.697 175.328 0.002 0.000 0.879 127 H CA 1.953 58.002 56.048 0.002 0.000 0.932 127 H CB -0.101 29.662 29.762 0.001 0.000 1.159 127 H HN 0.964 nan 8.280 nan 0.000 0.388 128 G N 0.861 109.597 108.800 -0.107 0.000 2.642 128 G HA2 0.540 4.496 3.960 -0.006 0.000 0.291 128 G HA3 0.540 4.496 3.960 -0.006 0.000 0.291 128 G C -0.899 173.964 174.900 -0.063 0.000 1.345 128 G CA -0.302 44.708 45.100 -0.150 0.000 1.043 128 G HN 0.429 nan 8.290 nan 0.000 0.528 129 L N -2.088 119.101 121.223 -0.057 0.000 2.431 129 L HA 0.829 5.165 4.340 -0.006 0.000 0.266 129 L C -0.857 175.991 176.870 -0.036 0.000 0.978 129 L CA -1.045 53.776 54.840 -0.032 0.000 0.822 129 L CB 2.370 44.418 42.059 -0.020 0.000 1.310 129 L HN 0.749 nan 8.230 nan 0.000 0.409 130 E N 2.008 122.186 120.200 -0.036 0.000 2.238 130 E HA 0.667 5.014 4.350 -0.006 0.000 0.267 130 E C -2.862 173.686 176.600 -0.087 0.000 0.887 130 E CA -2.457 53.906 56.400 -0.061 0.000 0.769 130 E CB 2.197 31.866 29.700 -0.051 0.000 1.187 130 E HN 0.367 nan 8.360 nan 0.000 0.416 131 P HA 0.003 nan 4.420 nan 0.000 0.268 131 P C -0.679 176.528 177.300 -0.155 0.000 1.204 131 P CA -0.206 62.705 63.100 -0.315 0.000 0.768 131 P CB 0.763 31.981 31.700 -0.803 0.000 0.842 132 V N -0.150 119.737 119.914 -0.046 0.000 2.914 132 V HA 0.484 4.600 4.120 -0.006 0.000 0.314 132 V C 0.057 176.187 176.094 0.061 0.000 1.084 132 V CA -1.343 60.959 62.300 0.004 0.000 0.963 132 V CB 1.709 33.540 31.823 0.014 0.000 1.025 132 V HN 0.381 nan 8.190 nan 0.000 0.432 133 E N 1.415 121.643 120.200 0.048 0.000 2.481 133 E HA 0.169 4.515 4.350 -0.006 0.000 0.263 133 E C -0.332 176.305 176.600 0.062 0.000 0.992 133 E CA -0.159 56.277 56.400 0.060 0.000 0.938 133 E CB 1.107 30.828 29.700 0.036 0.000 0.933 133 E HN 0.696 nan 8.360 nan 0.000 0.453 134 V N 6.883 126.834 119.914 0.062 0.000 2.539 134 V HA -0.041 4.076 4.120 -0.006 0.000 0.300 134 V C -1.925 174.192 176.094 0.039 0.000 1.019 134 V CA -0.797 61.532 62.300 0.048 0.000 1.160 134 V CB -0.022 31.822 31.823 0.034 0.000 0.901 134 V HN 0.716 nan 8.190 nan 0.000 0.481 135 P HA 0.076 nan 4.420 nan 0.000 0.266 135 P C 0.699 178.016 177.300 0.029 0.000 1.195 135 P CA 0.365 63.483 63.100 0.031 0.000 0.768 135 P CB 0.668 32.386 31.700 0.029 0.000 0.838 136 A N 3.104 125.938 122.820 0.023 0.000 1.873 136 A HA -0.281 4.036 4.320 -0.006 0.000 0.218 136 A C 2.142 179.739 177.584 0.022 0.000 1.193 136 A CA 2.075 54.124 52.037 0.020 0.000 0.629 136 A CB -1.393 17.616 19.000 0.015 0.000 0.826 136 A HN 0.686 nan 8.150 nan 0.000 0.447 137 E N -0.835 119.376 120.200 0.019 0.000 2.097 137 E HA -0.251 4.096 4.350 -0.006 0.000 0.196 137 E C 1.909 178.526 176.600 0.028 0.000 1.000 137 E CA 1.657 58.067 56.400 0.016 0.000 0.804 137 E CB -0.213 29.492 29.700 0.008 0.000 0.740 137 E HN 0.459 nan 8.360 nan 0.000 0.454 138 L N 1.274 122.523 121.223 0.043 0.000 2.005 138 L HA -0.114 4.222 4.340 -0.006 0.000 0.207 138 L C 2.549 179.471 176.870 0.085 0.000 1.072 138 L CA 1.812 56.699 54.840 0.079 0.000 0.744 138 L CB -0.640 41.467 42.059 0.080 0.000 0.895 138 L HN 0.021 nan 8.230 nan 0.000 0.433 139 R N -0.602 119.930 120.500 0.054 0.000 2.096 139 R HA -0.270 4.066 4.340 -0.006 0.000 0.240 139 R C 2.440 178.765 176.300 0.042 0.000 1.139 139 R CA 2.352 58.477 56.100 0.041 0.000 0.952 139 R CB -0.231 30.085 30.300 0.028 0.000 0.854 139 R HN 0.449 nan 8.270 nan 0.000 0.436 140 R N 0.168 120.690 120.500 0.036 0.000 2.083 140 R HA -0.076 4.260 4.340 -0.006 0.000 0.237 140 R C 2.353 178.675 176.300 0.037 0.000 1.137 140 R CA 1.904 58.021 56.100 0.028 0.000 0.951 140 R CB -1.645 28.665 30.300 0.017 0.000 0.851 140 R HN 0.552 nan 8.270 nan 0.000 0.434 141 A N 0.643 123.496 122.820 0.055 0.000 1.902 141 A HA 0.032 4.348 4.320 -0.006 0.000 0.217 141 A C 2.540 180.250 177.584 0.210 0.000 1.181 141 A CA 1.484 53.563 52.037 0.070 0.000 0.623 141 A CB -0.374 18.636 19.000 0.016 0.000 0.818 141 A HN 0.471 nan 8.150 nan 0.000 0.443 142 L N 0.478 121.829 121.223 0.213 0.000 2.042 142 L HA -0.227 4.110 4.340 -0.006 0.000 0.210 142 L C 3.096 179.991 176.870 0.041 0.000 1.076 142 L CA 1.740 56.654 54.840 0.122 0.000 0.749 142 L CB -0.420 41.666 42.059 0.045 0.000 0.893 142 L HN 0.629 nan 8.230 nan 0.000 0.432 143 S N -0.885 114.834 115.700 0.033 0.000 2.368 143 S HA -0.116 4.351 4.470 -0.006 0.000 0.225 143 S C 1.464 176.069 174.600 0.008 0.000 1.030 143 S CA 0.356 58.562 58.200 0.009 0.000 0.999 143 S CB -0.325 62.880 63.200 0.008 0.000 0.844 143 S HN 0.213 nan 8.310 nan 0.000 0.459 144 R N 0.000 120.508 120.500 0.014 0.000 2.786 144 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 144 R CA 0.000 56.101 56.100 0.001 0.000 0.921 144 R CB 0.000 30.280 30.300 -0.032 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535