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 3nzj_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.689 174.700 -0.018 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 2 T N 3.374 117.918 114.554 -0.016 0.000 2.890 2 T HA 0.711 5.061 4.350 0.000 0.000 0.295 2 T C -0.335 174.367 174.700 0.004 0.000 0.993 2 T CA -0.667 61.428 62.100 -0.008 0.000 0.979 2 T CB 0.302 69.160 68.868 -0.017 0.000 0.967 2 T HN 0.688 nan 8.240 nan 0.000 0.441 3 I N 1.043 121.624 120.570 0.018 0.000 2.608 3 I HA 0.950 5.120 4.170 0.000 0.000 0.295 3 I C -0.606 175.541 176.117 0.049 0.000 1.049 3 I CA -1.425 59.895 61.300 0.032 0.000 1.063 3 I CB 2.085 40.107 38.000 0.037 0.000 1.248 3 I HN 0.439 nan 8.210 nan 0.000 0.424 4 V N 1.338 121.287 119.914 0.059 0.000 3.078 4 V HA 1.041 5.161 4.120 0.000 0.000 0.311 4 V C -0.275 175.872 176.094 0.087 0.000 1.138 4 V CA -0.380 61.967 62.300 0.079 0.000 1.007 4 V CB 1.458 33.336 31.823 0.090 0.000 1.045 4 V HN 1.141 nan 8.190 nan 0.000 0.432 5 G N 0.655 109.517 108.800 0.103 0.000 2.687 5 G HA2 0.672 4.632 3.960 0.000 0.000 0.301 5 G HA3 0.672 4.632 3.960 0.000 0.000 0.301 5 G C -1.614 173.376 174.900 0.150 0.000 1.416 5 G CA -0.700 44.463 45.100 0.106 0.000 1.005 5 G HN 1.164 nan 8.290 nan 0.000 0.509 6 V N 2.735 122.762 119.914 0.188 0.000 2.623 6 V HA 0.434 4.554 4.120 0.000 0.000 0.304 6 V C -0.392 175.897 176.094 0.326 0.000 1.054 6 V CA -1.173 61.303 62.300 0.293 0.000 0.882 6 V CB 1.980 33.994 31.823 0.317 0.000 1.002 6 V HN 0.656 nan 8.190 nan 0.000 0.424 7 K N 4.434 125.057 120.400 0.372 0.000 2.205 7 K HA 0.609 4.929 4.320 0.000 0.000 0.279 7 K C -0.683 176.155 176.600 0.396 0.000 1.027 7 K CA -0.051 56.410 56.287 0.291 0.000 0.932 7 K CB 1.604 34.296 32.500 0.321 0.000 1.032 7 K HN 0.629 nan 8.250 nan 0.000 0.466 8 F N -0.906 119.130 119.950 0.145 0.000 2.679 8 F HA 0.304 4.831 4.527 0.000 0.000 0.341 8 F C 0.410 176.239 175.800 0.049 0.000 1.095 8 F CA -1.618 56.428 58.000 0.076 0.000 1.004 8 F CB -0.049 38.967 39.000 0.027 0.000 1.388 8 F HN 0.431 nan 8.300 nan 0.000 0.505 9 N N -0.404 118.435 118.700 0.231 0.000 2.775 9 N HA 0.025 4.765 4.740 0.000 0.000 0.321 9 N C -2.555 172.944 175.510 -0.019 0.000 1.172 9 N CA -0.908 52.193 53.050 0.086 0.000 1.171 9 N CB -1.327 37.221 38.487 0.101 0.000 1.415 9 N HN 0.381 nan 8.380 nan 0.000 0.533 10 P HA 0.046 nan 4.420 nan 0.000 0.218 10 P C 0.489 177.839 177.300 0.083 0.000 1.473 10 P CA 0.329 63.474 63.100 0.074 0.000 0.957 10 P CB -0.215 31.523 31.700 0.063 0.000 1.772 11 G N -0.927 107.221 108.800 -1.087 0.000 3.257 11 G HA2 0.647 4.607 3.960 0.000 0.000 0.205 11 G HA3 0.647 4.607 3.960 0.000 0.000 0.205 11 G C -1.304 172.945 174.900 -1.084 0.000 1.234 11 G CA -0.453 44.010 45.100 -1.062 0.000 0.918 11 G HN 0.200 nan 8.290 nan 0.000 0.602 12 V N -1.409 118.194 119.914 -0.518 0.000 3.120 12 V HA 0.717 4.837 4.120 0.000 0.000 0.303 12 V C -1.464 174.762 176.094 0.219 0.000 1.238 12 V CA -0.615 61.646 62.300 -0.066 0.000 1.008 12 V CB 1.892 33.674 31.823 -0.068 0.000 1.064 12 V HN 1.143 nan 8.190 nan 0.000 0.434 13 V N 6.991 127.058 119.914 0.255 0.000 2.876 13 V HA 0.799 4.919 4.120 0.000 0.000 0.312 13 V C -0.884 175.270 176.094 0.101 0.000 1.085 13 V CA -0.342 62.056 62.300 0.164 0.000 0.945 13 V CB 1.929 33.833 31.823 0.135 0.000 1.017 13 V HN 1.049 nan 8.190 nan 0.000 0.428 14 I N 3.596 124.199 120.570 0.055 0.000 2.730 14 I HA 1.045 5.215 4.170 0.000 0.000 0.298 14 I C -0.546 175.589 176.117 0.031 0.000 1.089 14 I CA -0.750 60.587 61.300 0.062 0.000 1.041 14 I CB 2.025 40.080 38.000 0.092 0.000 1.235 14 I HN 0.906 nan 8.210 nan 0.000 0.423 15 A N 3.300 126.143 122.820 0.039 0.000 2.594 15 A HA 1.027 5.347 4.320 0.000 0.000 0.291 15 A C -1.217 176.386 177.584 0.032 0.000 1.105 15 A CA -0.227 51.824 52.037 0.023 0.000 0.694 15 A CB 1.776 20.779 19.000 0.004 0.000 1.291 15 A HN 1.660 nan 8.150 nan 0.000 0.410 16 A N 0.469 123.304 122.820 0.025 0.000 2.610 16 A HA 0.717 5.037 4.320 0.000 0.000 0.291 16 A C -1.019 176.564 177.584 -0.002 0.000 1.086 16 A CA -0.065 51.981 52.037 0.014 0.000 0.677 16 A CB 0.869 19.878 19.000 0.016 0.000 1.278 16 A HN 1.166 nan 8.150 nan 0.000 0.414 17 D N -0.615 119.773 120.400 -0.020 0.000 2.447 17 D HA 0.361 5.001 4.640 0.000 0.000 0.265 17 D C 0.593 176.879 176.300 -0.023 0.000 1.250 17 D CA 0.605 54.578 54.000 -0.044 0.000 1.046 17 D CB 0.853 41.611 40.800 -0.071 0.000 1.095 17 D HN 0.716 nan 8.370 nan 0.000 0.555 18 T N -3.742 110.794 114.554 -0.030 0.000 3.252 18 T HA 0.179 4.529 4.350 0.000 0.000 0.286 18 T C 0.554 175.251 174.700 -0.007 0.000 1.013 18 T CA -0.733 61.363 62.100 -0.007 0.000 0.914 18 T CB -0.079 68.788 68.868 -0.002 0.000 1.131 18 T HN 0.444 nan 8.240 nan 0.000 0.529 19 R N 1.314 121.804 120.500 -0.017 0.000 2.254 19 R HA 0.580 4.920 4.340 0.000 0.000 0.318 19 R C -0.816 175.485 176.300 0.002 0.000 1.031 19 R CA -0.245 55.849 56.100 -0.010 0.000 0.905 19 R CB 0.872 31.160 30.300 -0.021 0.000 1.050 19 R HN 0.202 nan 8.270 nan 0.000 0.456 20 S N 2.714 118.420 115.700 0.010 0.000 2.454 20 S HA 0.462 4.932 4.470 0.000 0.000 0.306 20 S C -0.723 173.884 174.600 0.013 0.000 1.100 20 S CA -0.461 57.749 58.200 0.017 0.000 1.087 20 S CB 1.312 64.528 63.200 0.026 0.000 1.019 20 S HN 0.737 nan 8.310 nan 0.000 0.480 21 T N 2.060 116.620 114.554 0.011 0.000 2.906 21 T HA 0.583 4.933 4.350 0.000 0.000 0.295 21 T C -1.325 173.381 174.700 0.010 0.000 1.075 21 T CA -0.857 61.248 62.100 0.009 0.000 1.005 21 T CB 1.622 70.493 68.868 0.005 0.000 1.136 21 T HN 0.584 nan 8.240 nan 0.000 0.498 22 Q N 1.557 121.362 119.800 0.009 0.000 2.464 22 Q HA 0.504 4.844 4.340 0.000 0.000 0.256 22 Q C 0.767 176.771 176.000 0.006 0.000 1.020 22 Q CA -0.562 55.246 55.803 0.008 0.000 0.716 22 Q CB 1.237 29.980 28.738 0.008 0.000 1.230 22 Q HN 1.347 nan 8.270 nan 0.000 0.494 23 G N 3.958 112.761 108.800 0.005 0.000 2.550 23 G HA2 -0.281 3.679 3.960 0.000 0.000 0.277 23 G HA3 -0.281 3.679 3.960 0.000 0.000 0.277 23 G C -1.739 173.164 174.900 0.005 0.000 1.190 23 G CA -0.019 45.084 45.100 0.005 0.000 0.971 23 G HN 0.550 nan 8.290 nan 0.000 0.559 24 P HA 0.337 nan 4.420 nan 0.000 0.257 24 P C 0.137 177.441 177.300 0.007 0.000 1.281 24 P CA 0.258 63.361 63.100 0.007 0.000 0.826 24 P CB 0.087 31.791 31.700 0.007 0.000 1.237 25 I N 0.106 120.680 120.570 0.007 0.000 2.392 25 I HA 0.110 4.280 4.170 0.000 0.000 0.295 25 I C 0.313 176.435 176.117 0.008 0.000 0.985 25 I CA -0.954 60.351 61.300 0.007 0.000 1.221 25 I CB 2.000 40.004 38.000 0.007 0.000 1.366 25 I HN -0.340 nan 8.210 nan 0.000 0.467 26 V N 6.555 126.474 119.914 0.009 0.000 2.405 26 V HA 0.270 4.390 4.120 0.000 0.000 0.264 26 V C 1.051 177.152 176.094 0.011 0.000 1.048 26 V CA 0.214 62.520 62.300 0.010 0.000 0.966 26 V CB 0.522 32.352 31.823 0.010 0.000 1.015 26 V HN 1.007 nan 8.190 nan 0.000 0.477 27 A N 3.878 126.705 122.820 0.012 0.000 1.887 27 A HA 0.089 4.409 4.320 0.000 0.000 0.212 27 A C 0.945 178.539 177.584 0.016 0.000 1.198 27 A CA 0.720 52.765 52.037 0.014 0.000 0.628 27 A CB 0.070 19.079 19.000 0.015 0.000 0.847 27 A HN 0.692 nan 8.150 nan 0.000 0.449 28 D N -0.993 119.418 120.400 0.018 0.000 2.549 28 D HA 0.362 5.002 4.640 0.000 0.000 0.251 28 D C 0.083 176.394 176.300 0.017 0.000 1.153 28 D CA -0.362 53.650 54.000 0.021 0.000 0.861 28 D CB 1.305 42.122 40.800 0.028 0.000 1.207 28 D HN 0.118 nan 8.370 nan 0.000 0.543 29 K N 1.949 122.359 120.400 0.016 0.000 2.459 29 K HA 0.077 4.397 4.320 0.000 0.000 0.193 29 K C 0.624 177.230 176.600 0.009 0.000 1.030 29 K CA 0.215 56.508 56.287 0.010 0.000 1.026 29 K CB 0.312 32.819 32.500 0.012 0.000 0.809 29 K HN 0.303 nan 8.250 nan 0.000 0.504 30 N N 1.000 119.711 118.700 0.017 0.000 2.639 30 N HA 0.050 4.790 4.740 0.000 0.000 0.265 30 N C -0.971 174.561 175.510 0.036 0.000 1.689 30 N CA -0.423 52.639 53.050 0.020 0.000 0.813 30 N CB 0.482 38.980 38.487 0.018 0.000 1.353 30 N HN 0.148 nan 8.380 nan 0.000 0.510 31 C N 0.308 119.632 119.300 0.041 0.000 2.382 31 C HA 0.877 5.337 4.460 0.000 0.000 0.363 31 C C 1.030 176.065 174.990 0.075 0.000 1.213 31 C CA -0.493 58.562 59.018 0.062 0.000 2.363 31 C CB 0.317 28.094 27.740 0.061 0.000 2.397 31 C HN 0.481 nan 8.230 nan 0.000 0.573 32 A N 2.677 125.564 122.820 0.112 0.000 2.276 32 A HA 0.491 4.811 4.320 0.000 0.000 0.300 32 A C 0.746 178.379 177.584 0.081 0.000 1.235 32 A CA -0.532 51.590 52.037 0.141 0.000 0.867 32 A CB 0.182 19.322 19.000 0.233 0.000 1.137 32 A HN 0.993 nan 8.150 nan 0.000 0.527 33 K N 1.657 122.056 120.400 -0.001 0.000 2.353 33 K HA 0.155 4.475 4.320 0.000 0.000 0.195 33 K C -0.572 175.778 176.600 -0.417 0.000 1.031 33 K CA -0.049 56.134 56.287 -0.174 0.000 1.079 33 K CB 0.137 32.600 32.500 -0.063 0.000 0.857 33 K HN 0.478 nan 8.250 nan 0.000 0.535 34 L N 2.783 123.916 121.223 -0.150 0.000 2.283 34 L HA 0.132 4.472 4.340 0.000 0.000 0.287 34 L C -0.209 176.634 176.870 -0.045 0.000 1.073 34 L CA 0.191 55.025 54.840 -0.010 0.000 0.822 34 L CB 0.002 42.228 42.059 0.279 0.000 1.186 34 L HN 0.105 nan 8.230 nan 0.000 0.436 35 H N 3.012 122.143 119.070 0.101 0.000 2.616 35 H HA 0.467 5.023 4.556 0.000 0.000 0.353 35 H C -0.278 174.819 175.328 -0.384 0.000 1.170 35 H CA -0.790 55.191 56.048 -0.112 0.000 1.212 35 H CB 1.572 31.278 29.762 -0.093 0.000 1.653 35 H HN 0.401 nan 8.280 nan 0.000 0.537 36 R N 2.058 122.208 120.500 -0.582 0.000 2.265 36 R HA 0.262 4.602 4.340 0.000 0.000 0.319 36 R C 0.616 176.608 176.300 -0.513 0.000 1.006 36 R CA -0.342 55.124 56.100 -1.057 0.000 0.880 36 R CB 0.446 29.980 30.300 -1.277 0.000 1.077 36 R HN 0.569 nan 8.270 nan 0.000 0.454 37 I N 1.330 121.651 120.570 -0.415 0.000 2.556 37 I HA -0.015 4.155 4.170 0.000 0.000 0.251 37 I C 0.674 176.668 176.117 -0.206 0.000 1.105 37 I CA 0.749 61.919 61.300 -0.218 0.000 1.436 37 I CB -0.017 37.912 38.000 -0.118 0.000 1.139 37 I HN 0.643 nan 8.210 nan 0.000 0.438 38 S N -1.038 114.525 115.700 -0.228 0.000 2.671 38 S HA 0.422 4.892 4.470 0.000 0.000 0.277 38 S C -2.325 172.186 174.600 -0.148 0.000 1.165 38 S CA -1.091 57.024 58.200 -0.140 0.000 0.822 38 S CB 1.604 64.776 63.200 -0.048 0.000 1.150 38 S HN -0.260 nan 8.310 nan 0.000 0.479 39 P HA -0.117 nan 4.420 nan 0.000 0.218 39 P C 0.459 177.912 177.300 0.255 0.000 1.154 39 P CA 1.685 64.834 63.100 0.081 0.000 0.872 39 P CB 0.002 31.756 31.700 0.089 0.000 0.790 40 K N -2.082 118.438 120.400 0.201 0.000 2.414 40 K HA 0.183 4.503 4.320 0.000 0.000 0.204 40 K C -0.392 176.397 176.600 0.314 0.000 1.026 40 K CA -0.214 56.253 56.287 0.299 0.000 1.108 40 K CB 0.646 33.260 32.500 0.190 0.000 0.855 40 K HN 0.045 nan 8.250 nan 0.000 0.517 41 I N 0.906 121.594 120.570 0.197 0.000 2.390 41 I HA 0.276 4.446 4.170 0.000 0.000 0.283 41 I C -0.797 175.355 176.117 0.057 0.000 1.016 41 I CA -1.326 60.069 61.300 0.157 0.000 1.151 41 I CB 0.109 38.142 38.000 0.055 0.000 1.293 41 I HN -0.002 nan 8.210 nan 0.000 0.458 42 W N 5.350 126.673 121.300 0.037 0.000 2.578 42 W HA 0.720 5.380 4.660 0.000 0.000 0.353 42 W C -0.125 176.417 176.519 0.038 0.000 1.088 42 W CA -0.353 57.005 57.345 0.023 0.000 1.235 42 W CB 1.644 31.109 29.460 0.008 0.000 1.362 42 W HN 0.418 nan 8.180 nan 0.000 0.592 43 C N 1.690 121.118 119.300 0.212 0.000 2.898 43 C HA 0.936 5.396 4.460 0.000 0.000 0.304 43 C C -0.789 174.262 174.990 0.102 0.000 1.237 43 C CA -0.445 58.660 59.018 0.146 0.000 1.529 43 C CB 0.494 28.297 27.740 0.105 0.000 2.021 43 C HN 0.757 nan 8.230 nan 0.000 0.474 44 A N 2.379 125.249 122.820 0.083 0.000 2.455 44 A HA 0.908 5.228 4.320 0.000 0.000 0.300 44 A C -0.468 177.154 177.584 0.063 0.000 1.040 44 A CA 0.155 52.206 52.037 0.023 0.000 0.697 44 A CB 1.331 20.353 19.000 0.037 0.000 1.265 44 A HN 1.582 nan 8.150 nan 0.000 0.407 45 G N -0.282 108.554 108.800 0.059 0.000 2.569 45 G HA2 0.887 4.847 3.960 0.000 0.000 0.300 45 G HA3 0.887 4.847 3.960 0.000 0.000 0.300 45 G C -0.600 174.349 174.900 0.082 0.000 1.269 45 G CA -0.016 45.143 45.100 0.098 0.000 0.959 45 G HN 1.784 nan 8.290 nan 0.000 0.478 46 A N -1.042 121.839 122.820 0.102 0.000 2.527 46 A HA 1.070 5.390 4.320 0.000 0.000 0.293 46 A C 0.489 178.137 177.584 0.107 0.000 1.117 46 A CA 0.396 52.468 52.037 0.059 0.000 0.723 46 A CB 1.381 20.376 19.000 -0.008 0.000 1.313 46 A HN 2.696 nan 8.150 nan 0.000 0.411 47 G N -0.611 108.214 108.800 0.042 0.000 2.445 47 G HA2 0.097 4.057 3.960 0.000 0.000 0.212 47 G HA3 0.097 4.057 3.960 0.000 0.000 0.212 47 G C -0.022 174.928 174.900 0.084 0.000 1.217 47 G CA -0.155 44.995 45.100 0.084 0.000 1.002 47 G HN 1.591 nan 8.290 nan 0.000 0.574 48 T N 2.100 116.715 114.554 0.102 0.000 2.751 48 T HA 0.431 4.781 4.350 0.000 0.000 0.279 48 T C 1.836 176.568 174.700 0.054 0.000 0.941 48 T CA 1.176 63.312 62.100 0.061 0.000 1.192 48 T CB 0.771 69.667 68.868 0.047 0.000 0.883 48 T HN 1.721 nan 8.240 nan 0.000 0.534 49 A N 4.225 127.073 122.820 0.047 0.000 1.903 49 A HA -0.126 4.194 4.320 0.000 0.000 0.219 49 A C 2.581 180.185 177.584 0.034 0.000 1.191 49 A CA 1.998 54.066 52.037 0.052 0.000 0.638 49 A CB -1.053 17.975 19.000 0.047 0.000 0.823 49 A HN 0.909 nan 8.150 nan 0.000 0.451 50 A N -0.552 122.275 122.820 0.013 0.000 1.933 50 A HA -0.174 4.146 4.320 0.000 0.000 0.218 50 A C 1.789 179.361 177.584 -0.021 0.000 1.175 50 A CA 1.912 53.943 52.037 -0.010 0.000 0.628 50 A CB -0.533 18.458 19.000 -0.015 0.000 0.814 50 A HN 0.496 nan 8.150 nan 0.000 0.444 51 D N -0.425 119.970 120.400 -0.010 0.000 2.097 51 D HA -0.117 4.523 4.640 0.000 0.000 0.197 51 D C 2.413 178.709 176.300 -0.007 0.000 0.984 51 D CA 2.182 56.170 54.000 -0.019 0.000 0.826 51 D CB -0.685 40.105 40.800 -0.016 0.000 0.973 51 D HN 0.614 nan 8.370 nan 0.000 0.460 52 T N -0.820 113.750 114.554 0.027 0.000 2.746 52 T HA -0.185 4.165 4.350 0.000 0.000 0.267 52 T C 1.883 176.590 174.700 0.011 0.000 1.039 52 T CA 1.537 63.669 62.100 0.054 0.000 1.142 52 T CB -0.130 68.810 68.868 0.121 0.000 0.866 52 T HN -0.039 nan 8.240 nan 0.000 0.444 53 E N 2.158 122.333 120.200 -0.041 0.000 2.047 53 E HA 0.075 4.425 4.350 0.000 0.000 0.191 53 E C 2.353 178.858 176.600 -0.159 0.000 0.987 53 E CA 1.494 57.781 56.400 -0.189 0.000 0.799 53 E CB -0.946 28.651 29.700 -0.173 0.000 0.752 53 E HN 0.610 nan 8.360 nan 0.000 0.449 54 A N 0.235 122.994 122.820 -0.102 0.000 1.898 54 A HA -0.107 4.213 4.320 0.000 0.000 0.216 54 A C 2.541 180.061 177.584 -0.107 0.000 1.181 54 A CA 1.522 53.499 52.037 -0.100 0.000 0.620 54 A CB -0.954 17.998 19.000 -0.080 0.000 0.819 54 A HN 0.247 nan 8.150 nan 0.000 0.442 55 V N -0.507 119.359 119.914 -0.080 0.000 2.515 55 V HA -0.173 3.947 4.120 0.000 0.000 0.250 55 V C 2.619 178.654 176.094 -0.098 0.000 1.058 55 V CA 2.684 64.934 62.300 -0.084 0.000 1.064 55 V CB -0.616 31.203 31.823 -0.006 0.000 0.675 55 V HN 0.628 nan 8.190 nan 0.000 0.461 56 T N -0.682 113.821 114.554 -0.085 0.000 2.812 56 T HA -0.177 4.173 4.350 0.000 0.000 0.264 56 T C 1.800 176.424 174.700 -0.126 0.000 1.042 56 T CA 1.663 63.711 62.100 -0.087 0.000 1.140 56 T CB -0.115 68.710 68.868 -0.072 0.000 0.870 56 T HN 0.572 nan 8.240 nan 0.000 0.445 57 Q N 0.009 119.721 119.800 -0.147 0.000 2.172 57 Q HA 0.021 4.361 4.340 0.000 0.000 0.200 57 Q C 2.251 178.174 176.000 -0.127 0.000 0.964 57 Q CA 0.759 56.477 55.803 -0.142 0.000 0.855 57 Q CB -0.190 28.462 28.738 -0.142 0.000 0.918 57 Q HN 0.315 nan 8.270 nan 0.000 0.444 58 L N 0.443 121.581 121.223 -0.141 0.000 2.005 58 L HA -0.142 4.198 4.340 0.000 0.000 0.207 58 L C 1.896 178.676 176.870 -0.150 0.000 1.072 58 L CA 1.570 56.317 54.840 -0.155 0.000 0.744 58 L CB -0.372 41.553 42.059 -0.223 0.000 0.895 58 L HN 0.089 nan 8.230 nan 0.000 0.433 59 I N 0.319 120.792 120.570 -0.160 0.000 2.361 59 I HA -0.133 4.037 4.170 0.000 0.000 0.251 59 I C 2.471 178.525 176.117 -0.105 0.000 1.133 59 I CA 1.397 62.617 61.300 -0.133 0.000 1.413 59 I CB -1.375 36.554 38.000 -0.119 0.000 1.073 59 I HN 0.351 nan 8.210 nan 0.000 0.424 60 G N -1.151 107.585 108.800 -0.108 0.000 2.418 60 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 60 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 60 G C 1.830 176.680 174.900 -0.082 0.000 1.158 60 G CA 1.041 46.079 45.100 -0.102 0.000 0.771 60 G HN 0.428 nan 8.290 nan 0.000 0.545 61 S N 0.708 116.359 115.700 -0.082 0.000 2.356 61 S HA -0.139 4.331 4.470 0.000 0.000 0.223 61 S C 2.298 176.872 174.600 -0.044 0.000 1.032 61 S CA 1.611 59.774 58.200 -0.062 0.000 1.005 61 S CB -0.390 62.770 63.200 -0.065 0.000 0.867 61 S HN 0.381 nan 8.310 nan 0.000 0.449 62 N N 1.203 119.869 118.700 -0.056 0.000 2.244 62 N HA 0.001 4.741 4.740 0.000 0.000 0.183 62 N C 1.687 177.190 175.510 -0.012 0.000 1.016 62 N CA 0.871 53.898 53.050 -0.040 0.000 0.866 62 N CB -0.358 38.089 38.487 -0.067 0.000 0.980 62 N HN 0.371 nan 8.380 nan 0.000 0.430 63 I N 1.738 122.289 120.570 -0.032 0.000 2.252 63 I HA -0.180 3.990 4.170 0.000 0.000 0.245 63 I C 2.399 178.543 176.117 0.046 0.000 1.102 63 I CA 0.973 62.269 61.300 -0.008 0.000 1.385 63 I CB -0.909 37.067 38.000 -0.040 0.000 1.064 63 I HN 0.255 nan 8.210 nan 0.000 0.414 64 E N 0.954 121.162 120.200 0.014 0.000 2.058 64 E HA -0.223 4.127 4.350 0.000 0.000 0.194 64 E C 2.436 179.065 176.600 0.047 0.000 0.997 64 E CA 1.213 57.626 56.400 0.021 0.000 0.801 64 E CB -0.063 29.634 29.700 -0.006 0.000 0.746 64 E HN 0.410 nan 8.360 nan 0.000 0.450 65 L N 0.433 121.683 121.223 0.045 0.000 2.083 65 L HA -0.216 4.125 4.340 0.000 0.000 0.209 65 L C 2.899 179.829 176.870 0.100 0.000 1.083 65 L CA 1.423 56.299 54.840 0.060 0.000 0.752 65 L CB -0.721 41.360 42.059 0.036 0.000 0.899 65 L HN 0.390 nan 8.230 nan 0.000 0.433 66 H N -0.789 118.283 119.070 0.003 0.000 2.357 66 H HA -0.162 4.394 4.556 0.000 0.000 0.301 66 H C 2.454 177.822 175.328 0.066 0.000 1.082 66 H CA 1.728 57.780 56.048 0.007 0.000 1.342 66 H CB 0.334 30.076 29.762 -0.033 0.000 1.389 66 H HN 0.230 nan 8.280 nan 0.000 0.511 67 S N -0.047 115.732 115.700 0.130 0.000 2.359 67 S HA -0.116 4.354 4.470 0.000 0.000 0.224 67 S C 2.234 176.852 174.600 0.031 0.000 1.035 67 S CA 1.038 59.283 58.200 0.076 0.000 1.018 67 S CB -0.235 63.012 63.200 0.078 0.000 0.876 67 S HN 0.254 nan 8.310 nan 0.000 0.448 68 L N 0.479 121.729 121.223 0.044 0.000 2.046 68 L HA 0.027 4.367 4.340 0.000 0.000 0.208 68 L C 2.121 179.010 176.870 0.031 0.000 1.077 68 L CA 1.746 56.606 54.840 0.032 0.000 0.747 68 L CB -1.488 40.595 42.059 0.039 0.000 0.896 68 L HN 0.505 nan 8.230 nan 0.000 0.432 69 Y N 0.390 120.636 120.300 -0.091 0.000 2.242 69 Y HA -0.212 4.338 4.550 0.000 0.000 0.291 69 Y C 2.491 178.305 175.900 -0.143 0.000 1.137 69 Y CA 1.885 59.917 58.100 -0.112 0.000 1.181 69 Y CB -0.133 38.251 38.460 -0.128 0.000 0.989 69 Y HN 0.350 nan 8.280 nan 0.000 0.527 70 T N -4.412 110.152 114.554 0.016 0.000 3.060 70 T HA 0.140 4.490 4.350 0.000 0.000 0.249 70 T C 0.909 175.582 174.700 -0.045 0.000 1.079 70 T CA 0.504 62.578 62.100 -0.043 0.000 1.013 70 T CB -0.365 68.420 68.868 -0.138 0.000 0.975 70 T HN 0.194 nan 8.240 nan 0.000 0.518 71 S N 0.810 116.487 115.700 -0.038 0.000 3.587 71 S HA -0.155 4.315 4.470 0.000 0.000 0.337 71 S C 0.131 174.729 174.600 -0.003 0.000 1.119 71 S CA 0.549 58.735 58.200 -0.024 0.000 0.976 71 S CB -1.284 61.894 63.200 -0.036 0.000 0.922 71 S HN 0.769 nan 8.310 nan 0.000 0.503 72 R N 0.328 120.833 120.500 0.009 0.000 2.837 72 R HA 0.433 4.773 4.340 0.000 0.000 0.271 72 R C -0.592 175.737 176.300 0.049 0.000 0.993 72 R CA -1.051 55.067 56.100 0.030 0.000 0.931 72 R CB 0.870 31.193 30.300 0.038 0.000 1.206 72 R HN 0.096 nan 8.270 nan 0.000 0.474 73 E N 2.181 122.413 120.200 0.054 0.000 2.392 73 E HA 0.122 4.472 4.350 0.000 0.000 0.264 73 E C -2.156 174.491 176.600 0.077 0.000 1.024 73 E CA -1.590 54.847 56.400 0.062 0.000 0.903 73 E CB 0.359 30.095 29.700 0.061 0.000 0.963 73 E HN 0.231 nan 8.360 nan 0.000 0.432 74 P HA 0.045 nan 4.420 nan 0.000 0.266 74 P C -0.371 176.964 177.300 0.058 0.000 1.195 74 P CA 0.418 63.562 63.100 0.073 0.000 0.768 74 P CB 0.558 32.286 31.700 0.048 0.000 0.838 75 R N 1.729 122.249 120.500 0.034 0.000 2.532 75 R HA 0.280 4.620 4.340 0.000 0.000 0.295 75 R C 1.051 177.337 176.300 -0.023 0.000 0.968 75 R CA -0.874 55.231 56.100 0.007 0.000 0.916 75 R CB 1.184 31.474 30.300 -0.015 0.000 1.124 75 R HN 0.168 nan 8.270 nan 0.000 0.463 76 V N 2.220 122.122 119.914 -0.021 0.000 2.407 76 V HA -0.223 3.897 4.120 0.000 0.000 0.248 76 V C 2.274 178.355 176.094 -0.021 0.000 1.055 76 V CA 2.070 64.392 62.300 0.037 0.000 1.049 76 V CB -0.515 31.398 31.823 0.151 0.000 0.662 76 V HN 0.775 nan 8.190 nan 0.000 0.455 77 V N -2.453 117.386 119.914 -0.126 0.000 2.720 77 V HA -0.162 3.958 4.120 0.000 0.000 0.256 77 V C 2.167 178.149 176.094 -0.186 0.000 1.082 77 V CA 2.146 64.326 62.300 -0.201 0.000 1.101 77 V CB -0.808 30.904 31.823 -0.186 0.000 0.693 77 V HN 0.462 nan 8.190 nan 0.000 0.479 78 S N 0.954 116.566 115.700 -0.147 0.000 2.377 78 S HA 0.137 4.607 4.470 0.000 0.000 0.223 78 S C 2.280 176.785 174.600 -0.159 0.000 1.030 78 S CA 1.332 59.426 58.200 -0.176 0.000 0.970 78 S CB -0.411 62.661 63.200 -0.215 0.000 0.830 78 S HN 0.863 nan 8.310 nan 0.000 0.473 79 A N 1.252 124.004 122.820 -0.114 0.000 1.933 79 A HA -0.026 4.294 4.320 0.000 0.000 0.218 79 A C 2.096 179.625 177.584 -0.091 0.000 1.175 79 A CA 1.177 53.163 52.037 -0.085 0.000 0.628 79 A CB -0.650 18.328 19.000 -0.036 0.000 0.814 79 A HN 0.409 nan 8.150 nan 0.000 0.444 80 L N -0.675 120.470 121.223 -0.131 0.000 1.994 80 L HA -0.175 4.165 4.340 0.000 0.000 0.208 80 L C 2.549 179.313 176.870 -0.176 0.000 1.071 80 L CA 2.600 57.322 54.840 -0.196 0.000 0.745 80 L CB -0.603 41.187 42.059 -0.448 0.000 0.892 80 L HN 0.465 nan 8.230 nan 0.000 0.431 81 Q N -1.043 118.646 119.800 -0.186 0.000 2.084 81 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 81 Q C 2.137 178.077 176.000 -0.100 0.000 0.978 81 Q CA 2.182 57.894 55.803 -0.150 0.000 0.844 81 Q CB -0.182 28.463 28.738 -0.155 0.000 0.898 81 Q HN 0.537 nan 8.270 nan 0.000 0.426 82 M N -0.891 118.649 119.600 -0.100 0.000 2.132 82 M HA -0.127 4.353 4.480 0.000 0.000 0.263 82 M C 1.894 178.188 176.300 -0.011 0.000 1.065 82 M CA 1.157 56.418 55.300 -0.066 0.000 1.122 82 M CB -0.169 32.370 32.600 -0.101 0.000 1.365 82 M HN 0.213 nan 8.290 nan 0.000 0.411 83 L N 0.424 121.634 121.223 -0.022 0.000 2.017 83 L HA -0.233 4.108 4.340 0.000 0.000 0.208 83 L C 2.566 179.477 176.870 0.067 0.000 1.073 83 L CA 1.593 56.448 54.840 0.025 0.000 0.745 83 L CB -0.690 41.369 42.059 0.000 0.000 0.894 83 L HN 0.328 nan 8.230 nan 0.000 0.432 84 K N -0.249 120.161 120.400 0.015 0.000 2.097 84 K HA -0.211 4.109 4.320 0.000 0.000 0.205 84 K C 1.983 178.629 176.600 0.076 0.000 1.050 84 K CA 1.399 57.703 56.287 0.028 0.000 0.938 84 K CB -0.323 32.155 32.500 -0.036 0.000 0.718 84 K HN 0.264 nan 8.250 nan 0.000 0.442 85 Q N -0.398 119.434 119.800 0.053 0.000 2.172 85 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 85 Q C 1.985 178.080 176.000 0.159 0.000 0.964 85 Q CA 1.560 57.411 55.803 0.079 0.000 0.855 85 Q CB -0.132 28.618 28.738 0.021 0.000 0.918 85 Q HN 0.578 nan 8.270 nan 0.000 0.444 86 H N 0.389 119.504 119.070 0.075 0.000 2.299 86 H HA -0.043 4.513 4.556 0.000 0.000 0.302 86 H C 1.734 177.179 175.328 0.195 0.000 1.078 86 H CA 1.484 57.608 56.048 0.126 0.000 1.323 86 H CB -0.097 29.715 29.762 0.082 0.000 1.381 86 H HN 0.112 nan 8.280 nan 0.000 0.498 87 L N -0.870 120.412 121.223 0.097 0.000 2.083 87 L HA -0.145 4.195 4.340 0.000 0.000 0.209 87 L C 2.245 179.124 176.870 0.015 0.000 1.083 87 L CA 1.274 56.121 54.840 0.013 0.000 0.752 87 L CB -0.532 41.534 42.059 0.011 0.000 0.899 87 L HN 0.278 nan 8.230 nan 0.000 0.433 88 F N 1.167 121.088 119.950 -0.049 0.000 2.134 88 F HA -0.263 4.264 4.527 0.000 0.000 0.299 88 F C 2.631 178.377 175.800 -0.090 0.000 1.097 88 F CA 1.808 59.777 58.000 -0.052 0.000 1.264 88 F CB -0.162 38.813 39.000 -0.042 0.000 1.001 88 F HN -0.103 nan 8.300 nan 0.000 0.479 89 K N -0.858 119.515 120.400 -0.046 0.000 2.152 89 K HA -0.243 4.077 4.320 0.000 0.000 0.206 89 K C 1.296 177.597 176.600 -0.499 0.000 1.048 89 K CA 1.722 57.855 56.287 -0.258 0.000 0.933 89 K CB -0.470 31.875 32.500 -0.259 0.000 0.721 89 K HN 0.386 nan 8.250 nan 0.000 0.447 90 Y N 1.984 122.135 120.300 -0.249 0.000 2.470 90 Y HA 0.089 4.639 4.550 0.000 0.000 0.284 90 Y C 0.228 175.995 175.900 -0.222 0.000 1.188 90 Y CA -0.279 57.700 58.100 -0.201 0.000 1.269 90 Y CB -0.013 38.311 38.460 -0.228 0.000 1.094 90 Y HN 0.086 nan 8.280 nan 0.000 0.518 94 H N 0.420 119.390 119.070 -0.167 0.000 2.524 94 H HA 0.219 4.775 4.556 0.000 0.000 0.282 94 H C 0.810 176.075 175.328 -0.105 0.000 1.016 94 H CA 0.488 56.483 56.048 -0.088 0.000 1.270 94 H CB 0.623 30.372 29.762 -0.021 0.000 1.394 94 H HN 0.268 nan 8.280 nan 0.000 0.568 95 I N 1.754 122.286 120.570 -0.063 0.000 2.282 95 I HA 0.107 4.277 4.170 0.000 0.000 0.290 95 I C 0.815 176.856 176.117 -0.127 0.000 1.090 95 I CA -0.440 60.791 61.300 -0.115 0.000 1.231 95 I CB 1.205 39.092 38.000 -0.188 0.000 1.434 95 I HN 0.032 nan 8.210 nan 0.000 0.487 96 G N 5.923 114.687 108.800 -0.060 0.000 2.991 96 G HA2 0.328 4.288 3.960 0.000 0.000 0.262 96 G HA3 0.328 4.288 3.960 0.000 0.000 0.262 96 G C 0.350 175.256 174.900 0.009 0.000 0.765 96 G CA -0.189 44.907 45.100 -0.006 0.000 2.051 96 G HN 0.664 nan 8.290 nan 0.000 0.602 97 A N 1.461 124.178 122.820 -0.172 0.000 2.271 97 A HA 0.755 5.075 4.320 0.000 0.000 0.317 97 A C -1.207 176.206 177.584 -0.284 0.000 1.245 97 A CA -0.672 51.308 52.037 -0.095 0.000 0.857 97 A CB 0.872 19.840 19.000 -0.053 0.000 1.175 97 A HN 0.460 nan 8.150 nan 0.000 0.512 98 Y N 2.187 122.476 120.300 -0.019 0.000 2.350 98 Y HA 0.639 5.189 4.550 0.000 0.000 0.338 98 Y C -0.186 175.712 175.900 -0.004 0.000 0.961 98 Y CA -0.519 57.551 58.100 -0.051 0.000 1.100 98 Y CB 1.860 40.237 38.460 -0.139 0.000 1.179 98 Y HN 0.565 nan 8.280 nan 0.000 0.454 99 L N 4.119 125.424 121.223 0.137 0.000 2.376 99 L HA 0.644 4.984 4.340 0.000 0.000 0.258 99 L C -1.027 175.925 176.870 0.136 0.000 1.013 99 L CA -0.963 53.952 54.840 0.124 0.000 0.822 99 L CB 2.875 44.996 42.059 0.103 0.000 1.388 99 L HN 0.526 nan 8.230 nan 0.000 0.413 100 I N 2.143 122.787 120.570 0.124 0.000 2.382 100 I HA 0.409 4.579 4.170 0.000 0.000 0.286 100 I C -0.958 175.241 176.117 0.137 0.000 1.002 100 I CA -0.673 60.705 61.300 0.129 0.000 1.135 100 I CB 2.193 40.256 38.000 0.105 0.000 1.288 100 I HN 0.235 nan 8.210 nan 0.000 0.448 101 V N 7.033 127.047 119.914 0.166 0.000 2.459 101 V HA 0.901 5.021 4.120 0.000 0.000 0.295 101 V C -0.369 175.827 176.094 0.169 0.000 1.029 101 V CA -0.050 62.356 62.300 0.177 0.000 0.874 101 V CB 1.580 33.518 31.823 0.191 0.000 0.985 101 V HN 0.808 nan 8.190 nan 0.000 0.438 102 A N 4.379 127.295 122.820 0.161 0.000 2.515 102 A HA 1.080 5.401 4.320 0.000 0.000 0.296 102 A C -0.087 177.600 177.584 0.171 0.000 1.094 102 A CA -0.089 52.021 52.037 0.121 0.000 0.718 102 A CB 2.010 21.068 19.000 0.097 0.000 1.307 102 A HN 2.088 nan 8.150 nan 0.000 0.408 103 G N -1.356 107.529 108.800 0.141 0.000 2.328 103 G HA2 0.646 4.606 3.960 0.000 0.000 0.295 103 G HA3 0.646 4.606 3.960 0.000 0.000 0.295 103 G C -1.172 173.816 174.900 0.147 0.000 1.413 103 G CA 0.275 45.480 45.100 0.174 0.000 0.817 103 G HN 2.099 nan 8.290 nan 0.000 0.546 104 V N -1.690 118.310 119.914 0.143 0.000 2.914 104 V HA 0.981 5.101 4.120 0.000 0.000 0.314 104 V C -0.015 176.166 176.094 0.145 0.000 1.084 104 V CA 0.316 62.684 62.300 0.113 0.000 0.963 104 V CB 1.791 33.640 31.823 0.044 0.000 1.025 104 V HN 1.279 nan 8.190 nan 0.000 0.432 105 D N 0.453 120.946 120.400 0.155 0.000 2.429 105 D HA 0.068 4.708 4.640 0.000 0.000 0.108 105 D C 1.390 177.758 176.300 0.114 0.000 1.418 105 D CA 1.328 55.408 54.000 0.132 0.000 1.442 105 D CB -0.515 40.368 40.800 0.137 0.000 2.234 105 D HN 1.427 nan 8.370 nan 0.000 0.196 106 T N -1.909 112.722 114.554 0.128 0.000 7.416 106 T HA 0.023 4.373 4.350 0.000 0.000 0.282 106 T C 1.226 176.007 174.700 0.135 0.000 1.069 106 T CA 2.652 64.838 62.100 0.143 0.000 2.306 106 T CB -1.819 67.154 68.868 0.175 0.000 2.707 106 T HN 1.815 nan 8.240 nan 0.000 1.230 107 G N -0.250 108.607 108.800 0.094 0.000 2.280 107 G HA2 0.385 4.345 3.960 0.000 0.000 0.277 107 G HA3 0.385 4.345 3.960 0.000 0.000 0.277 107 G C -0.461 174.279 174.900 -0.267 0.000 1.288 107 G CA 0.020 45.067 45.100 -0.087 0.000 1.075 107 G HN 1.783 nan 8.290 nan 0.000 0.480 108 S N -0.091 115.320 115.700 -0.480 0.000 2.525 108 S HA 0.849 5.319 4.470 0.000 0.000 0.290 108 S C -0.491 173.583 174.600 -0.876 0.000 1.152 108 S CA -0.481 57.427 58.200 -0.487 0.000 1.072 108 S CB 1.562 64.561 63.200 -0.335 0.000 1.027 108 S HN 0.937 nan 8.310 nan 0.000 0.500 109 H N 1.010 119.979 119.070 -0.169 0.000 2.895 109 H HA 0.673 5.229 4.556 0.000 0.000 0.373 109 H C -1.525 173.530 175.328 -0.455 0.000 1.174 109 H CA -0.808 55.023 56.048 -0.363 0.000 1.144 109 H CB 1.813 31.406 29.762 -0.281 0.000 1.793 109 H HN 0.580 nan 8.280 nan 0.000 0.551 110 L N 2.461 123.271 121.223 -0.688 0.000 2.516 110 L HA 0.484 4.824 4.340 0.000 0.000 0.267 110 L C -1.998 174.455 176.870 -0.696 0.000 0.957 110 L CA -0.339 54.206 54.840 -0.491 0.000 0.860 110 L CB 0.938 42.832 42.059 -0.276 0.000 1.265 110 L HN 0.387 nan 8.230 nan 0.000 0.403 111 F N 1.510 121.471 119.950 0.018 0.000 2.629 111 F HA 0.815 5.342 4.527 0.000 0.000 0.316 111 F C 0.060 175.877 175.800 0.029 0.000 1.081 111 F CA -0.586 57.416 58.000 0.004 0.000 0.954 111 F CB 2.440 41.442 39.000 0.004 0.000 1.337 111 F HN 0.459 nan 8.300 nan 0.000 0.474 112 S N 0.963 116.819 115.700 0.260 0.000 2.542 112 S HA 0.938 5.408 4.470 0.000 0.000 0.293 112 S C -1.170 173.559 174.600 0.214 0.000 1.089 112 S CA -0.605 57.723 58.200 0.213 0.000 0.961 112 S CB 1.724 65.046 63.200 0.203 0.000 1.062 112 S HN 0.480 nan 8.310 nan 0.000 0.483 113 I N 2.063 122.778 120.570 0.241 0.000 2.582 113 I HA 0.459 4.629 4.170 0.000 0.000 0.292 113 I C -0.207 176.090 176.117 0.300 0.000 1.066 113 I CA -0.618 60.803 61.300 0.202 0.000 1.053 113 I CB 2.157 40.212 38.000 0.092 0.000 1.241 113 I HN 0.719 nan 8.210 nan 0.000 0.421 114 H N 2.837 121.900 119.070 -0.012 0.000 2.616 114 H HA 0.407 4.963 4.556 0.000 0.000 0.353 114 H C 0.738 175.871 175.328 -0.325 0.000 1.170 114 H CA -0.675 55.308 56.048 -0.109 0.000 1.212 114 H CB 2.236 32.050 29.762 0.087 0.000 1.653 114 H HN 0.810 nan 8.280 nan 0.000 0.537 115 A N 1.526 123.891 122.820 -0.758 0.000 1.958 115 A HA -0.248 4.072 4.320 0.000 0.000 0.221 115 A C 1.611 178.985 177.584 -0.352 0.000 1.178 115 A CA 1.630 53.274 52.037 -0.656 0.000 0.642 115 A CB -0.649 17.816 19.000 -0.892 0.000 0.816 115 A HN 0.743 nan 8.150 nan 0.000 0.453 116 H N -1.850 117.152 119.070 -0.113 0.000 2.529 116 H HA 0.153 4.709 4.556 0.000 0.000 0.277 116 H C 1.708 177.068 175.328 0.054 0.000 0.999 116 H CA 1.107 57.125 56.048 -0.050 0.000 1.256 116 H CB 0.184 29.939 29.762 -0.011 0.000 1.402 116 H HN 0.697 nan 8.280 nan 0.000 0.566 117 G N 0.963 109.852 108.800 0.149 0.000 2.175 117 G HA2 -0.250 3.710 3.960 0.000 0.000 0.182 117 G HA3 -0.250 3.710 3.960 0.000 0.000 0.182 117 G C 0.338 175.304 174.900 0.109 0.000 1.003 117 G CA 0.281 45.485 45.100 0.173 0.000 0.666 117 G HN 0.507 nan 8.290 nan 0.000 0.506 118 S N 0.213 115.963 115.700 0.083 0.000 2.616 118 S HA 0.835 5.305 4.470 0.000 0.000 0.277 118 S C 0.149 174.724 174.600 -0.042 0.000 1.234 118 S CA 0.652 58.847 58.200 -0.008 0.000 1.028 118 S CB 2.155 65.325 63.200 -0.050 0.000 0.988 118 S HN 1.480 nan 8.310 nan 0.000 0.522 119 T N -0.697 113.813 114.554 -0.074 0.000 2.906 119 T HA 0.708 5.058 4.350 0.000 0.000 0.295 119 T C -1.537 173.130 174.700 -0.055 0.000 1.075 119 T CA -0.824 61.240 62.100 -0.060 0.000 1.005 119 T CB 1.807 70.606 68.868 -0.115 0.000 1.136 119 T HN 0.615 nan 8.240 nan 0.000 0.498 120 D N -0.063 120.346 120.400 0.014 0.000 2.581 120 D HA 0.567 5.208 4.640 0.000 0.000 0.232 120 D C -1.295 175.101 176.300 0.160 0.000 1.143 120 D CA -0.357 53.662 54.000 0.032 0.000 0.881 120 D CB 2.811 43.602 40.800 -0.015 0.000 1.500 120 D HN 0.572 nan 8.370 nan 0.000 0.458 121 V N -0.010 119.965 119.914 0.101 0.000 2.680 121 V HA 0.967 5.087 4.120 0.000 0.000 0.309 121 V C -0.393 175.617 176.094 -0.140 0.000 1.052 121 V CA 0.045 62.392 62.300 0.080 0.000 0.908 121 V CB 1.432 33.344 31.823 0.147 0.000 1.001 121 V HN 0.686 nan 8.190 nan 0.000 0.431 122 G N 3.785 112.414 108.800 -0.285 0.000 2.550 122 G HA2 0.373 4.333 3.960 0.000 0.000 0.293 122 G HA3 0.373 4.333 3.960 0.000 0.000 0.293 122 G C -1.078 173.512 174.900 -0.516 0.000 1.402 122 G CA -0.166 44.694 45.100 -0.400 0.000 0.784 122 G HN 0.673 nan 8.290 nan 0.000 0.482 123 Y N -0.611 119.520 120.300 -0.282 0.000 2.503 123 Y HA 0.285 4.835 4.550 0.000 0.000 0.278 123 Y C 0.442 176.308 175.900 -0.056 0.000 1.111 123 Y CA 0.628 58.651 58.100 -0.129 0.000 1.270 123 Y CB 0.533 38.924 38.460 -0.115 0.000 1.063 123 Y HN 0.521 nan 8.280 nan 0.000 0.548 124 Y N -1.517 118.650 120.300 -0.222 0.000 2.441 124 Y HA 0.719 5.269 4.550 0.000 0.000 0.334 124 Y C -1.773 174.064 175.900 -0.104 0.000 1.061 124 Y CA -2.456 55.549 58.100 -0.159 0.000 1.032 124 Y CB 0.514 38.805 38.460 -0.282 0.000 1.266 124 Y HN -0.231 nan 8.280 nan 0.000 0.441 125 L N 3.344 124.583 121.223 0.026 0.000 2.415 125 L HA 0.919 5.259 4.340 0.000 0.000 0.256 125 L C -0.628 176.283 176.870 0.069 0.000 1.010 125 L CA -1.069 53.771 54.840 -0.000 0.000 0.826 125 L CB 2.804 44.859 42.059 -0.006 0.000 1.405 125 L HN 0.882 nan 8.230 nan 0.000 0.410 126 S N 1.017 116.754 115.700 0.061 0.000 2.564 126 S HA 0.905 5.375 4.470 0.000 0.000 0.274 126 S C -1.213 173.417 174.600 0.050 0.000 1.124 126 S CA -0.767 57.472 58.200 0.064 0.000 0.869 126 S CB 2.102 65.345 63.200 0.071 0.000 1.105 126 S HN 0.547 nan 8.310 nan 0.000 0.472 127 L N 0.679 121.923 121.223 0.035 0.000 2.479 127 L HA 0.851 5.191 4.340 0.000 0.000 0.255 127 L C 0.369 177.229 176.870 -0.016 0.000 1.026 127 L CA -0.160 54.684 54.840 0.006 0.000 0.842 127 L CB 2.025 44.097 42.059 0.021 0.000 1.444 127 L HN 1.397 nan 8.230 nan 0.000 0.409 128 G N 0.304 109.066 108.800 -0.062 0.000 2.655 128 G HA2 -0.186 3.774 3.960 0.000 0.000 0.680 128 G HA3 -0.186 3.774 3.960 0.000 0.000 0.680 128 G C 0.478 175.342 174.900 -0.061 0.000 1.302 128 G CA -0.030 45.030 45.100 -0.066 0.000 0.872 128 G HN 0.907 nan 8.290 nan 0.000 0.540 129 S N -1.058 114.610 115.700 -0.053 0.000 2.383 129 S HA 0.056 4.526 4.470 0.000 0.000 0.229 129 S C 2.354 176.943 174.600 -0.020 0.000 1.030 129 S CA 2.101 60.277 58.200 -0.039 0.000 1.002 129 S CB -0.332 62.849 63.200 -0.031 0.000 0.829 129 S HN 2.180 nan 8.310 nan 0.000 0.467 130 G N 0.781 109.572 108.800 -0.014 0.000 3.026 130 G HA2 0.092 4.052 3.960 0.000 0.000 0.208 130 G HA3 0.092 4.052 3.960 0.000 0.000 0.208 130 G C 1.184 176.090 174.900 0.009 0.000 1.169 130 G CA 0.463 45.562 45.100 -0.001 0.000 0.788 130 G HN 0.538 nan 8.290 nan 0.000 0.533 131 S N 0.261 115.962 115.700 0.003 0.000 2.368 131 S HA -0.181 4.289 4.470 0.000 0.000 0.226 131 S C 2.333 176.951 174.600 0.030 0.000 1.044 131 S CA 1.413 59.622 58.200 0.014 0.000 1.062 131 S CB -0.160 63.039 63.200 -0.001 0.000 0.931 131 S HN 0.198 nan 8.310 nan 0.000 0.440 132 L N 1.406 122.644 121.223 0.025 0.000 2.093 132 L HA 0.152 4.492 4.340 0.000 0.000 0.208 132 L C 2.797 179.692 176.870 0.043 0.000 1.085 132 L CA 1.577 56.437 54.840 0.034 0.000 0.755 132 L CB -1.074 41.001 42.059 0.026 0.000 0.904 132 L HN 0.414 nan 8.230 nan 0.000 0.435 133 A N -0.550 122.296 122.820 0.042 0.000 1.873 133 A HA -0.120 4.200 4.320 0.000 0.000 0.215 133 A C 2.506 180.128 177.584 0.063 0.000 1.186 133 A CA 1.668 53.737 52.037 0.054 0.000 0.616 133 A CB -0.919 18.115 19.000 0.056 0.000 0.823 133 A HN 0.361 nan 8.150 nan 0.000 0.442 134 A N -1.063 121.792 122.820 0.059 0.000 1.902 134 A HA -0.123 4.197 4.320 0.000 0.000 0.217 134 A C 2.163 179.801 177.584 0.090 0.000 1.181 134 A CA 2.246 54.326 52.037 0.072 0.000 0.623 134 A CB -0.468 18.570 19.000 0.063 0.000 0.818 134 A HN 0.553 nan 8.150 nan 0.000 0.443 135 M N 0.139 119.791 119.600 0.087 0.000 2.296 135 M HA 0.092 4.572 4.480 0.000 0.000 0.265 135 M C 2.006 178.360 176.300 0.091 0.000 1.064 135 M CA 1.290 56.656 55.300 0.110 0.000 1.109 135 M CB -0.631 32.027 32.600 0.097 0.000 1.396 135 M HN 0.364 nan 8.290 nan 0.000 0.430 136 A N -0.950 121.910 122.820 0.066 0.000 1.933 136 A HA -0.080 4.240 4.320 0.000 0.000 0.218 136 A C 2.152 179.752 177.584 0.026 0.000 1.175 136 A CA 1.916 53.980 52.037 0.044 0.000 0.628 136 A CB -1.111 17.914 19.000 0.042 0.000 0.814 136 A HN 0.356 nan 8.150 nan 0.000 0.444 137 V N 0.163 120.111 119.914 0.056 0.000 2.307 137 V HA -0.229 3.891 4.120 0.000 0.000 0.245 137 V C 2.563 178.691 176.094 0.056 0.000 1.045 137 V CA 1.889 64.233 62.300 0.075 0.000 1.024 137 V CB -0.765 31.144 31.823 0.143 0.000 0.651 137 V HN 0.576 nan 8.190 nan 0.000 0.449 138 L N -0.377 120.891 121.223 0.074 0.000 2.079 138 L HA -0.160 4.180 4.340 0.000 0.000 0.210 138 L C 2.595 179.401 176.870 -0.107 0.000 1.081 138 L CA 1.385 56.237 54.840 0.020 0.000 0.752 138 L CB -0.677 41.441 42.059 0.097 0.000 0.896 138 L HN 0.326 nan 8.230 nan 0.000 0.433 139 E N -0.304 119.884 120.200 -0.020 0.000 2.347 139 E HA -0.086 4.264 4.350 0.000 0.000 0.196 139 E C 2.229 178.795 176.600 -0.057 0.000 1.008 139 E CA 0.756 57.152 56.400 -0.006 0.000 0.852 139 E CB 0.150 29.892 29.700 0.069 0.000 0.783 139 E HN 0.409 nan 8.360 nan 0.000 0.505 140 S N -0.441 115.170 115.700 -0.149 0.000 2.456 140 S HA 0.018 4.488 4.470 0.000 0.000 0.224 140 S C 1.369 175.722 174.600 -0.410 0.000 1.035 140 S CA 0.271 58.278 58.200 -0.321 0.000 0.940 140 S CB 0.174 63.063 63.200 -0.517 0.000 0.799 140 S HN 0.337 nan 8.310 nan 0.000 0.508 141 H N -2.089 116.990 119.070 0.016 0.000 3.058 141 H HA 0.206 4.763 4.556 0.000 0.000 0.258 141 H C 0.135 175.455 175.328 -0.014 0.000 1.015 141 H CA -0.634 55.414 56.048 -0.001 0.000 1.210 141 H CB -0.171 29.592 29.762 0.002 0.000 1.481 141 H HN 0.366 nan 8.280 nan 0.000 0.492 142 W N 4.355 125.578 121.300 -0.128 0.000 2.148 142 W HA 0.208 4.868 4.660 0.000 0.000 0.347 142 W C 0.153 176.585 176.519 -0.145 0.000 1.288 142 W CA 0.518 57.734 57.345 -0.215 0.000 1.252 142 W CB 0.538 29.643 29.460 -0.592 0.000 1.156 142 W HN 0.058 nan 8.180 nan 0.000 0.580 143 K N 3.312 123.020 120.400 -1.153 0.000 2.575 143 K HA 0.319 4.639 4.320 0.000 0.000 0.279 143 K C -1.399 174.141 176.600 -1.766 0.000 0.969 143 K CA -1.104 54.535 56.287 -1.080 0.000 0.868 143 K CB 1.364 33.574 32.500 -0.483 0.000 1.457 143 K HN 0.558 nan 8.250 nan 0.000 0.426 144 Q N 0.866 119.974 119.800 -1.153 0.000 2.373 144 Q HA 0.067 4.407 4.340 0.000 0.000 0.255 144 Q C -0.789 174.948 176.000 -0.438 0.000 0.980 144 Q CA 0.715 56.068 55.803 -0.749 0.000 0.882 144 Q CB 0.449 28.991 28.738 -0.326 0.000 1.249 144 Q HN 0.658 nan 8.270 nan 0.000 0.438 145 D N 1.607 121.845 120.400 -0.271 0.000 2.737 145 D HA -0.189 4.451 4.640 0.000 0.000 0.243 145 D C -1.036 175.184 176.300 -0.134 0.000 1.109 145 D CA 0.632 54.549 54.000 -0.139 0.000 0.702 145 D CB -1.103 39.629 40.800 -0.113 0.000 1.068 145 D HN 0.435 nan 8.370 nan 0.000 0.432 146 L N 0.315 121.463 121.223 -0.125 0.000 2.436 146 L HA 0.294 4.634 4.340 0.000 0.000 0.265 146 L C 1.731 178.609 176.870 0.014 0.000 1.168 146 L CA -0.116 54.666 54.840 -0.097 0.000 0.815 146 L CB 0.818 42.821 42.059 -0.093 0.000 1.109 146 L HN 0.120 nan 8.230 nan 0.000 0.462 147 T N -2.214 112.308 114.554 -0.054 0.000 2.902 147 T HA 0.172 4.522 4.350 0.000 0.000 0.280 147 T C 0.898 175.437 174.700 -0.268 0.000 0.992 147 T CA -0.800 61.258 62.100 -0.070 0.000 1.015 147 T CB 1.427 70.244 68.868 -0.085 0.000 1.044 147 T HN 0.675 nan 8.240 nan 0.000 0.520 148 K N 0.474 120.599 120.400 -0.457 0.000 2.059 148 K HA -0.257 4.063 4.320 0.000 0.000 0.212 148 K C 1.826 178.089 176.600 -0.563 0.000 1.050 148 K CA 2.111 57.810 56.287 -0.979 0.000 0.927 148 K CB -0.226 31.898 32.500 -0.627 0.000 0.714 148 K HN 0.687 nan 8.250 nan 0.000 0.447 149 E N 0.651 120.668 120.200 -0.306 0.000 2.106 149 E HA -0.134 4.216 4.350 0.000 0.000 0.192 149 E C 1.838 178.341 176.600 -0.162 0.000 0.984 149 E CA 1.466 57.748 56.400 -0.196 0.000 0.806 149 E CB 0.051 29.679 29.700 -0.121 0.000 0.750 149 E HN 0.424 nan 8.360 nan 0.000 0.458 150 E N 0.176 120.282 120.200 -0.156 0.000 2.110 150 E HA -0.158 4.192 4.350 0.000 0.000 0.193 150 E C 2.031 178.569 176.600 -0.103 0.000 0.988 150 E CA 0.917 57.246 56.400 -0.117 0.000 0.804 150 E CB -0.144 29.488 29.700 -0.114 0.000 0.745 150 E HN 0.267 nan 8.360 nan 0.000 0.458 151 A N 1.535 124.269 122.820 -0.143 0.000 1.898 151 A HA -0.163 4.157 4.320 0.000 0.000 0.216 151 A C 2.148 179.683 177.584 -0.081 0.000 1.181 151 A CA 0.968 52.963 52.037 -0.069 0.000 0.620 151 A CB -0.389 18.567 19.000 -0.073 0.000 0.819 151 A HN 0.107 nan 8.150 nan 0.000 0.442 152 I N -0.212 120.253 120.570 -0.174 0.000 2.226 152 I HA -0.195 3.975 4.170 0.000 0.000 0.245 152 I C 2.398 178.470 176.117 -0.075 0.000 1.100 152 I CA 1.443 62.635 61.300 -0.181 0.000 1.374 152 I CB -1.077 36.767 38.000 -0.261 0.000 1.057 152 I HN 0.274 nan 8.210 nan 0.000 0.413 153 K N 0.869 121.246 120.400 -0.038 0.000 2.001 153 K HA -0.165 4.155 4.320 0.000 0.000 0.208 153 K C 2.173 178.785 176.600 0.019 0.000 1.048 153 K CA 1.142 57.435 56.287 0.010 0.000 0.932 153 K CB -0.728 31.760 32.500 -0.021 0.000 0.715 153 K HN 0.141 nan 8.250 nan 0.000 0.437 154 L N 1.195 122.425 121.223 0.012 0.000 1.989 154 L HA -0.170 4.170 4.340 0.000 0.000 0.211 154 L C 2.252 179.171 176.870 0.083 0.000 1.071 154 L CA 2.374 57.249 54.840 0.057 0.000 0.749 154 L CB -1.013 41.097 42.059 0.085 0.000 0.890 154 L HN 0.201 nan 8.230 nan 0.000 0.431 155 A N -1.796 121.066 122.820 0.070 0.000 1.877 155 A HA -0.240 4.080 4.320 0.000 0.000 0.216 155 A C 2.534 180.152 177.584 0.056 0.000 1.186 155 A CA 2.079 54.158 52.037 0.069 0.000 0.620 155 A CB -1.220 17.806 19.000 0.044 0.000 0.822 155 A HN 0.534 nan 8.150 nan 0.000 0.443 156 S N -0.552 115.178 115.700 0.051 0.000 2.382 156 S HA -0.171 4.299 4.470 0.000 0.000 0.228 156 S C 1.659 176.307 174.600 0.080 0.000 1.027 156 S CA 1.643 59.894 58.200 0.085 0.000 0.991 156 S CB -0.497 62.808 63.200 0.175 0.000 0.823 156 S HN 0.563 nan 8.310 nan 0.000 0.469 157 D N 1.217 121.666 120.400 0.082 0.000 2.144 157 D HA 0.052 4.692 4.640 0.000 0.000 0.200 157 D C 2.165 178.525 176.300 0.099 0.000 0.978 157 D CA 1.189 55.245 54.000 0.093 0.000 0.833 157 D CB -0.557 40.292 40.800 0.083 0.000 0.961 157 D HN 0.455 nan 8.370 nan 0.000 0.470 158 A N 0.781 123.658 122.820 0.095 0.000 1.902 158 A HA -0.126 4.194 4.320 0.000 0.000 0.217 158 A C 2.297 179.914 177.584 0.056 0.000 1.181 158 A CA 0.833 52.924 52.037 0.091 0.000 0.623 158 A CB -0.564 18.496 19.000 0.100 0.000 0.818 158 A HN 0.192 nan 8.150 nan 0.000 0.443 159 I N -0.688 119.902 120.570 0.032 0.000 2.353 159 I HA -0.242 3.928 4.170 0.000 0.000 0.248 159 I C 2.634 178.702 176.117 -0.080 0.000 1.119 159 I CA 1.160 62.451 61.300 -0.014 0.000 1.417 159 I CB -0.767 37.224 38.000 -0.015 0.000 1.078 159 I HN 0.488 nan 8.210 nan 0.000 0.421 160 Q N 0.852 120.612 119.800 -0.067 0.000 2.124 160 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 160 Q C 2.493 178.428 176.000 -0.108 0.000 0.977 160 Q CA 1.741 57.433 55.803 -0.184 0.000 0.850 160 Q CB -0.186 28.575 28.738 0.038 0.000 0.901 160 Q HN 0.547 nan 8.270 nan 0.000 0.429 161 A N 0.870 123.729 122.820 0.065 0.000 1.908 161 A HA -0.169 4.151 4.320 0.000 0.000 0.218 161 A C 2.238 179.861 177.584 0.065 0.000 1.181 161 A CA 1.838 53.951 52.037 0.127 0.000 0.627 161 A CB -1.127 17.941 19.000 0.113 0.000 0.818 161 A HN 0.502 nan 8.150 nan 0.000 0.445 162 G N -0.308 108.489 108.800 -0.005 0.000 2.402 162 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 162 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 162 G C 1.509 176.361 174.900 -0.080 0.000 1.162 162 G CA 1.009 46.095 45.100 -0.024 0.000 0.777 162 G HN 0.440 nan 8.290 nan 0.000 0.539 163 I N -0.487 119.947 120.570 -0.226 0.000 2.163 163 I HA -0.206 3.964 4.170 0.000 0.000 0.243 163 I C 2.601 178.569 176.117 -0.249 0.000 1.085 163 I CA 1.399 62.473 61.300 -0.377 0.000 1.347 163 I CB -0.204 37.336 38.000 -0.765 0.000 1.044 163 I HN 0.349 nan 8.210 nan 0.000 0.408 164 W N 0.312 121.624 121.300 0.020 0.000 2.409 164 W HA -0.084 4.576 4.660 0.000 0.000 0.299 164 W C 2.207 178.735 176.519 0.016 0.000 1.203 164 W CA 0.483 57.838 57.345 0.017 0.000 1.298 164 W CB -0.461 29.010 29.460 0.018 0.000 1.127 164 W HN 0.082 nan 8.180 nan 0.000 0.528 165 N N -0.878 117.957 118.700 0.225 0.000 2.356 165 N HA -0.030 4.710 4.740 0.000 0.000 0.178 165 N C -0.424 175.136 175.510 0.083 0.000 1.075 165 N CA 0.343 53.477 53.050 0.139 0.000 0.889 165 N CB 0.141 38.701 38.487 0.121 0.000 0.999 165 N HN -0.088 nan 8.380 nan 0.000 0.464 166 D N 0.087 120.521 120.400 0.058 0.000 2.303 166 D HA 0.195 4.835 4.640 0.000 0.000 0.236 166 D C 0.748 177.063 176.300 0.024 0.000 1.068 166 D CA -0.390 53.628 54.000 0.031 0.000 0.830 166 D CB 1.073 41.881 40.800 0.012 0.000 1.109 166 D HN -0.078 nan 8.370 nan 0.000 0.496 167 L N 3.011 124.249 121.223 0.025 0.000 2.275 167 L HA 0.074 4.414 4.340 0.000 0.000 0.215 167 L C 2.131 179.006 176.870 0.009 0.000 1.119 167 L CA 1.012 55.865 54.840 0.022 0.000 0.790 167 L CB -0.132 41.940 42.059 0.022 0.000 0.919 167 L HN 0.612 nan 8.230 nan 0.000 0.443 168 G N -1.246 107.554 108.800 0.001 0.000 2.920 168 G HA2 0.025 3.986 3.960 0.000 0.000 0.208 168 G HA3 0.025 3.986 3.960 0.000 0.000 0.208 168 G C 0.414 175.306 174.900 -0.014 0.000 1.159 168 G CA 0.070 45.166 45.100 -0.007 0.000 0.784 168 G HN 0.271 nan 8.290 nan 0.000 0.535 169 S N -1.613 114.074 115.700 -0.021 0.000 2.599 169 S HA 0.868 5.338 4.470 0.000 0.000 0.287 169 S C 0.046 174.607 174.600 -0.065 0.000 1.105 169 S CA -0.067 58.108 58.200 -0.043 0.000 0.899 169 S CB 2.412 65.580 63.200 -0.053 0.000 1.100 169 S HN 0.719 nan 8.310 nan 0.000 0.482 170 G N -0.175 108.569 108.800 -0.094 0.000 2.340 170 G HA2 0.552 4.512 3.960 0.000 0.000 0.299 170 G HA3 0.552 4.512 3.960 0.000 0.000 0.299 170 G C -0.363 174.455 174.900 -0.136 0.000 1.291 170 G CA 0.268 45.287 45.100 -0.134 0.000 0.841 170 G HN 1.107 nan 8.290 nan 0.000 0.500 171 S N -1.005 114.612 115.700 -0.137 0.000 4.151 171 S HA -0.240 4.230 4.470 0.000 0.000 0.622 171 S C 0.697 175.221 174.600 -0.127 0.000 1.877 171 S CA 1.558 59.700 58.200 -0.098 0.000 4.244 171 S CB -1.562 61.608 63.200 -0.050 0.000 0.203 171 S HN 1.142 nan 8.310 nan 0.000 0.468 172 N N 0.414 119.064 118.700 -0.084 0.000 2.563 172 N HA 0.656 5.396 4.740 0.000 0.000 0.288 172 N C -1.327 174.143 175.510 -0.067 0.000 1.246 172 N CA -0.718 52.289 53.050 -0.073 0.000 0.946 172 N CB 1.052 39.516 38.487 -0.038 0.000 1.213 172 N HN 0.324 nan 8.380 nan 0.000 0.578 173 V N 0.749 120.643 119.914 -0.033 0.000 2.448 173 V HA 0.347 4.467 4.120 0.000 0.000 0.295 173 V C -1.006 175.112 176.094 0.040 0.000 1.025 173 V CA -0.679 61.624 62.300 0.005 0.000 0.859 173 V CB 1.492 33.342 31.823 0.044 0.000 0.988 173 V HN 0.594 nan 8.190 nan 0.000 0.431 174 D N 2.689 123.104 120.400 0.024 0.000 2.252 174 D HA 0.773 5.413 4.640 0.000 0.000 0.245 174 D C -0.647 175.648 176.300 -0.008 0.000 1.009 174 D CA -0.119 53.884 54.000 0.006 0.000 0.870 174 D CB 2.444 43.270 40.800 0.043 0.000 1.251 174 D HN 0.285 nan 8.370 nan 0.000 0.460 175 V N 0.374 120.242 119.914 -0.078 0.000 3.078 175 V HA 0.555 4.675 4.120 0.000 0.000 0.311 175 V C -0.881 175.136 176.094 -0.129 0.000 1.138 175 V CA -0.776 61.445 62.300 -0.132 0.000 1.007 175 V CB 2.613 34.240 31.823 -0.327 0.000 1.045 175 V HN 0.759 nan 8.190 nan 0.000 0.432 176 C N 3.022 122.238 119.300 -0.140 0.000 2.607 176 C HA 0.757 5.217 4.460 0.000 0.000 0.350 176 C C -0.883 173.992 174.990 -0.191 0.000 1.101 176 C CA -0.217 58.655 59.018 -0.243 0.000 1.282 176 C CB 0.525 27.999 27.740 -0.444 0.000 1.825 176 C HN 0.717 nan 8.230 nan 0.000 0.460 177 V N 7.363 127.171 119.914 -0.177 0.000 2.435 177 V HA 0.571 4.691 4.120 0.000 0.000 0.290 177 V C -0.016 176.068 176.094 -0.016 0.000 1.030 177 V CA -0.252 62.018 62.300 -0.049 0.000 0.881 177 V CB 1.563 33.351 31.823 -0.059 0.000 0.983 177 V HN 0.899 nan 8.190 nan 0.000 0.445 178 M N 4.222 123.871 119.600 0.082 0.000 2.085 178 M HA 0.458 4.938 4.480 0.000 0.000 0.309 178 M C -0.465 175.891 176.300 0.094 0.000 0.947 178 M CA -0.009 55.331 55.300 0.068 0.000 0.918 178 M CB 1.725 34.363 32.600 0.063 0.000 1.504 178 M HN 0.700 nan 8.290 nan 0.000 0.420 179 E N 2.646 122.910 120.200 0.107 0.000 2.191 179 E HA 0.353 4.703 4.350 0.000 0.000 0.274 179 E C 0.715 177.334 176.600 0.031 0.000 0.948 179 E CA -0.596 55.863 56.400 0.099 0.000 0.802 179 E CB 1.300 31.109 29.700 0.181 0.000 1.137 179 E HN 0.639 nan 8.360 nan 0.000 0.397 180 I N 2.920 123.478 120.570 -0.019 0.000 2.143 180 I HA -0.257 3.913 4.170 0.000 0.000 0.245 180 I C 1.627 177.755 176.117 0.019 0.000 1.068 180 I CA 2.187 63.478 61.300 -0.015 0.000 1.326 180 I CB -0.926 37.054 38.000 -0.034 0.000 1.028 180 I HN 0.741 nan 8.210 nan 0.000 0.412 181 G N 0.312 109.130 108.800 0.030 0.000 3.159 181 G HA2 0.090 4.050 3.960 0.000 0.000 0.232 181 G HA3 0.090 4.050 3.960 0.000 0.000 0.232 181 G C 0.798 175.723 174.900 0.041 0.000 1.116 181 G CA -0.200 44.921 45.100 0.034 0.000 0.767 181 G HN 0.297 nan 8.290 nan 0.000 0.547 182 K N 0.074 120.503 120.400 0.049 0.000 2.307 182 K HA 0.423 4.743 4.320 0.000 0.000 0.239 182 K C -1.196 175.439 176.600 0.059 0.000 1.083 182 K CA -1.004 55.314 56.287 0.050 0.000 0.913 182 K CB 0.861 33.390 32.500 0.048 0.000 1.322 182 K HN -0.183 nan 8.250 nan 0.000 0.514 183 D N 0.562 120.998 120.400 0.059 0.000 2.344 183 D HA 0.238 4.878 4.640 0.000 0.000 0.244 183 D C -0.498 175.842 176.300 0.067 0.000 1.134 183 D CA -0.041 54.003 54.000 0.074 0.000 0.930 183 D CB 1.004 41.846 40.800 0.071 0.000 1.175 183 D HN 0.543 nan 8.370 nan 0.000 0.437 184 A N 1.390 124.263 122.820 0.088 0.000 2.401 184 A HA 0.371 4.691 4.320 0.000 0.000 0.259 184 A C 0.016 177.579 177.584 -0.035 0.000 1.103 184 A CA -0.432 51.618 52.037 0.023 0.000 0.789 184 A CB 0.055 19.095 19.000 0.066 0.000 1.035 184 A HN 0.561 nan 8.150 nan 0.000 0.491 185 E N 1.915 122.055 120.200 -0.099 0.000 2.155 185 E HA 0.406 4.756 4.350 0.000 0.000 0.264 185 E C -1.484 175.020 176.600 -0.161 0.000 0.886 185 E CA -0.638 55.709 56.400 -0.087 0.000 0.752 185 E CB 1.188 30.858 29.700 -0.050 0.000 1.133 185 E HN 0.536 nan 8.360 nan 0.000 0.414 186 Y N 4.964 125.071 120.300 -0.321 0.000 2.365 186 Y HA 0.366 4.916 4.550 0.000 0.000 0.340 186 Y C -1.188 174.609 175.900 -0.172 0.000 1.016 186 Y CA -0.794 57.079 58.100 -0.379 0.000 1.196 186 Y CB 0.449 38.674 38.460 -0.392 0.000 1.167 186 Y HN 0.605 nan 8.280 nan 0.000 0.509 190 N N 2.923 121.564 118.700 -0.097 0.000 2.725 190 N HA -0.269 4.471 4.740 0.000 0.000 0.251 190 N C 0.024 175.528 175.510 -0.010 0.000 1.031 190 N CA 1.233 54.260 53.050 -0.039 0.000 0.720 190 N CB -1.483 36.979 38.487 -0.042 0.000 0.930 190 N HN 0.707 nan 8.380 nan 0.000 0.543 191 Y N -0.218 120.013 120.300 -0.114 0.000 2.384 191 Y HA 0.031 4.581 4.550 0.000 0.000 0.289 191 Y C 0.489 176.351 175.900 -0.064 0.000 1.152 191 Y CA 1.191 59.234 58.100 -0.095 0.000 1.258 191 Y CB 0.334 38.736 38.460 -0.097 0.000 0.979 191 Y HN 0.342 nan 8.280 nan 0.000 0.549 192 L N 0.388 121.553 121.223 -0.098 0.000 2.455 192 L HA 0.334 4.674 4.340 0.000 0.000 0.264 192 L C -0.773 176.053 176.870 -0.073 0.000 0.968 192 L CA -0.555 54.197 54.840 -0.147 0.000 0.827 192 L CB 2.369 44.374 42.059 -0.089 0.000 1.317 192 L HN 0.017 nan 8.230 nan 0.000 0.407 193 T N -1.737 112.779 114.554 -0.064 0.000 3.418 193 T HA 0.328 4.678 4.350 0.000 0.000 0.315 193 T C -1.995 172.706 174.700 0.002 0.000 1.447 193 T CA -0.922 61.159 62.100 -0.032 0.000 1.641 193 T CB 0.697 69.547 68.868 -0.030 0.000 0.904 193 T HN 0.437 nan 8.240 nan 0.000 0.640 194 P HA 0.290 nan 4.420 nan 0.000 0.261 194 P C -0.299 177.114 177.300 0.188 0.000 1.352 194 P CA -0.201 62.980 63.100 0.134 0.000 0.891 194 P CB 0.261 32.108 31.700 0.245 0.000 1.383 195 N N 0.373 119.131 118.700 0.096 0.000 2.644 195 N HA 0.140 4.880 4.740 0.000 0.000 0.313 195 N C -0.597 174.950 175.510 0.062 0.000 1.863 195 N CA -0.177 52.936 53.050 0.105 0.000 0.918 195 N CB 1.575 40.097 38.487 0.059 0.000 1.320 195 N HN -0.081 nan 8.380 nan 0.000 0.490 196 V N 1.165 121.111 119.914 0.055 0.000 2.555 196 V HA 0.152 4.272 4.120 0.000 0.000 0.286 196 V C 1.229 177.346 176.094 0.039 0.000 1.044 196 V CA -0.520 61.802 62.300 0.037 0.000 1.026 196 V CB 1.159 32.998 31.823 0.026 0.000 0.981 196 V HN 0.243 nan 8.190 nan 0.000 0.480 197 R N 4.615 125.135 120.500 0.034 0.000 2.449 197 R HA 0.074 4.414 4.340 0.000 0.000 0.296 197 R C 0.567 176.885 176.300 0.030 0.000 1.047 197 R CA -0.251 55.870 56.100 0.034 0.000 1.018 197 R CB 0.434 30.752 30.300 0.031 0.000 0.962 197 R HN 0.956 nan 8.270 nan 0.000 0.428 198 E N 3.043 123.261 120.200 0.030 0.000 2.422 198 E HA -0.055 4.295 4.350 0.000 0.000 0.260 198 E C -0.603 176.012 176.600 0.024 0.000 1.108 198 E CA -0.455 55.960 56.400 0.024 0.000 0.943 198 E CB 0.632 30.345 29.700 0.022 0.000 0.961 198 E HN 0.569 nan 8.360 nan 0.000 0.443 199 E N 1.575 121.786 120.200 0.019 0.000 2.414 199 E HA -0.042 4.308 4.350 0.000 0.000 0.263 199 E C -0.448 176.167 176.600 0.025 0.000 1.000 199 E CA -0.143 56.268 56.400 0.019 0.000 0.914 199 E CB 0.659 30.365 29.700 0.009 0.000 0.948 199 E HN 0.300 nan 8.360 nan 0.000 0.444 200 K N 2.999 123.421 120.400 0.037 0.000 2.319 200 K HA -0.060 4.260 4.320 0.000 0.000 0.265 200 K C 0.749 177.367 176.600 0.030 0.000 1.000 200 K CA -0.136 56.186 56.287 0.057 0.000 0.943 200 K CB 0.622 33.188 32.500 0.110 0.000 0.950 200 K HN 0.490 nan 8.250 nan 0.000 0.485 201 Q N 1.307 121.130 119.800 0.039 0.000 2.369 201 Q HA -0.055 4.285 4.340 0.000 0.000 0.206 201 Q C -0.172 175.799 176.000 -0.050 0.000 0.963 201 Q CA 1.505 57.312 55.803 0.006 0.000 0.894 201 Q CB 0.253 29.007 28.738 0.026 0.000 0.965 201 Q HN 0.388 nan 8.270 nan 0.000 0.475 202 K N -1.777 118.562 120.400 -0.101 0.000 2.548 202 K HA 0.437 4.757 4.320 0.000 0.000 0.282 202 K C -1.584 174.745 176.600 -0.452 0.000 1.006 202 K CA -0.626 55.482 56.287 -0.298 0.000 0.892 202 K CB 1.815 34.066 32.500 -0.414 0.000 1.499 202 K HN -0.102 nan 8.250 nan 0.000 0.433 203 S N 1.036 116.434 115.700 -0.503 0.000 2.451 203 S HA 0.394 4.864 4.470 0.000 0.000 0.301 203 S C -0.655 173.552 174.600 -0.654 0.000 1.116 203 S CA -0.469 57.485 58.200 -0.410 0.000 1.093 203 S CB 0.383 63.455 63.200 -0.213 0.000 1.017 203 S HN 0.544 nan 8.310 nan 0.000 0.482 204 Y N 2.600 122.799 120.300 -0.168 0.000 2.532 204 Y HA 0.348 4.898 4.550 0.000 0.000 0.283 204 Y C 1.058 176.667 175.900 -0.484 0.000 1.181 204 Y CA -0.345 57.557 58.100 -0.330 0.000 1.256 204 Y CB 0.032 38.343 38.460 -0.250 0.000 1.112 204 Y HN 0.533 nan 8.280 nan 0.000 0.521 205 K N 1.076 121.355 120.400 -0.203 0.000 2.472 205 K HA 0.076 4.396 4.320 0.000 0.000 0.280 205 K C -0.961 175.528 176.600 -0.185 0.000 1.028 205 K CA 0.090 56.318 56.287 -0.098 0.000 1.045 205 K CB 0.181 32.655 32.500 -0.043 0.000 0.902 205 K HN 0.016 nan 8.250 nan 0.000 0.478 206 F N 5.370 125.345 119.950 0.042 0.000 2.379 206 F HA 0.289 4.816 4.527 0.000 0.000 0.332 206 F C -1.314 174.498 175.800 0.020 0.000 1.096 206 F CA -1.998 56.023 58.000 0.035 0.000 1.105 206 F CB 0.654 39.677 39.000 0.039 0.000 1.189 206 F HN 0.503 nan 8.300 nan 0.000 0.515 207 P HA 0.149 nan 4.420 nan 0.000 0.271 207 P C -0.682 176.688 177.300 0.116 0.000 1.220 207 P CA -0.365 62.803 63.100 0.114 0.000 0.768 207 P CB 0.617 32.367 31.700 0.083 0.000 0.848 208 R N 1.487 122.035 120.500 0.080 0.000 2.638 208 R HA 0.251 4.591 4.340 0.000 0.000 0.268 208 R C 1.412 177.738 176.300 0.044 0.000 1.006 208 R CA 1.057 57.192 56.100 0.059 0.000 1.088 208 R CB -0.462 29.863 30.300 0.042 0.000 0.950 208 R HN 0.885 nan 8.270 nan 0.000 0.419 209 G N 1.336 110.152 108.800 0.028 0.000 2.175 209 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 209 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 209 G C 0.932 175.838 174.900 0.011 0.000 0.982 209 G CA 0.427 45.536 45.100 0.016 0.000 0.641 209 G HN 0.610 nan 8.290 nan 0.000 0.527 210 T N 1.125 115.690 114.554 0.019 0.000 2.833 210 T HA 0.065 4.415 4.350 0.000 0.000 0.269 210 T C 1.365 176.036 174.700 -0.049 0.000 1.054 210 T CA 1.805 63.910 62.100 0.008 0.000 1.135 210 T CB -0.103 68.791 68.868 0.043 0.000 0.869 210 T HN 0.516 nan 8.240 nan 0.000 0.466 211 T N 2.565 117.073 114.554 -0.076 0.000 2.771 211 T HA 0.599 4.949 4.350 0.000 0.000 0.291 211 T C 0.010 174.680 174.700 -0.050 0.000 0.954 211 T CA -0.705 61.342 62.100 -0.089 0.000 1.045 211 T CB 1.208 70.006 68.868 -0.116 0.000 0.917 211 T HN 0.258 nan 8.240 nan 0.000 0.484 212 A N 3.772 126.567 122.820 -0.042 0.000 2.454 212 A HA 0.523 4.843 4.320 0.000 0.000 0.260 212 A C 0.150 177.719 177.584 -0.026 0.000 1.106 212 A CA -0.416 51.605 52.037 -0.027 0.000 0.780 212 A CB 0.060 19.047 19.000 -0.022 0.000 1.044 212 A HN 0.693 nan 8.150 nan 0.000 0.498 213 V N 4.226 124.128 119.914 -0.019 0.000 2.547 213 V HA 0.267 4.387 4.120 0.000 0.000 0.299 213 V C 0.980 177.067 176.094 -0.012 0.000 1.040 213 V CA -0.273 62.017 62.300 -0.017 0.000 0.913 213 V CB 1.614 33.429 31.823 -0.014 0.000 0.992 213 V HN 0.942 nan 8.190 nan 0.000 0.449 214 L N 2.482 123.698 121.223 -0.012 0.000 2.388 214 L HA 0.377 4.717 4.340 0.000 0.000 0.209 214 L C 0.788 177.654 176.870 -0.007 0.000 1.061 214 L CA 0.620 55.455 54.840 -0.009 0.000 0.834 214 L CB 0.269 42.323 42.059 -0.009 0.000 1.029 214 L HN 0.617 nan 8.230 nan 0.000 0.473 215 K N -0.006 120.389 120.400 -0.007 0.000 2.568 215 K HA 0.346 4.666 4.320 0.000 0.000 0.273 215 K C -1.559 175.038 176.600 -0.005 0.000 0.951 215 K CA -0.564 55.720 56.287 -0.005 0.000 0.854 215 K CB 2.661 35.158 32.500 -0.005 0.000 1.424 215 K HN -0.135 nan 8.250 nan 0.000 0.427 216 E N 1.034 121.231 120.200 -0.004 0.000 2.393 216 E HA 0.621 4.971 4.350 0.000 0.000 0.273 216 E C -1.914 174.685 176.600 -0.002 0.000 0.918 216 E CA -0.722 55.675 56.400 -0.003 0.000 0.773 216 E CB 1.984 31.683 29.700 -0.003 0.000 1.275 216 E HN 0.723 nan 8.360 nan 0.000 0.451 217 S N 1.323 117.022 115.700 -0.002 0.000 2.622 217 S HA 0.391 4.861 4.470 0.000 0.000 0.275 217 S C -1.307 173.293 174.600 -0.000 0.000 1.112 217 S CA -0.890 57.309 58.200 -0.001 0.000 0.837 217 S CB 0.208 63.408 63.200 -0.001 0.000 1.082 217 S HN 0.338 nan 8.310 nan 0.000 0.456 218 I N 1.549 122.119 120.570 0.000 0.000 2.472 218 I HA 0.516 4.686 4.170 0.000 0.000 0.290 218 I C -0.139 175.979 176.117 0.001 0.000 1.016 218 I CA -0.439 60.861 61.300 0.001 0.000 1.348 218 I CB 1.411 39.412 38.000 0.001 0.000 1.417 218 I HN 0.596 nan 8.210 nan 0.000 0.521 219 V N 4.699 124.614 119.914 0.001 0.000 2.483 219 V HA 0.332 4.452 4.120 0.000 0.000 0.295 219 V C -0.042 176.053 176.094 0.001 0.000 1.035 219 V CA -0.890 61.410 62.300 0.001 0.000 0.896 219 V CB 1.632 33.456 31.823 0.001 0.000 0.986 219 V HN 0.743 nan 8.190 nan 0.000 0.447 220 N N 4.134 122.834 118.700 0.001 0.000 2.408 220 N HA 0.283 5.023 4.740 0.000 0.000 0.257 220 N C 0.498 176.009 175.510 0.001 0.000 1.064 220 N CA -0.240 52.810 53.050 0.001 0.000 0.952 220 N CB 0.668 39.155 38.487 0.001 0.000 1.093 220 N HN 0.538 nan 8.380 nan 0.000 0.490 221 I N 1.233 121.804 120.570 0.002 0.000 2.810 221 I HA 0.056 4.226 4.170 0.000 0.000 0.262 221 I C 0.485 176.604 176.117 0.002 0.000 1.131 221 I CA 0.205 61.506 61.300 0.002 0.000 1.453 221 I CB -0.747 37.255 38.000 0.003 0.000 1.161 221 I HN 0.444 nan 8.210 nan 0.000 0.444 222 C N 2.761 122.062 119.300 0.002 0.000 2.662 222 C HA 0.108 4.568 4.460 0.000 0.000 0.420 222 C C 0.758 175.749 174.990 0.001 0.000 1.314 222 C CA -0.751 58.268 59.018 0.002 0.000 1.963 222 C CB -0.313 27.428 27.740 0.002 0.000 2.686 222 C HN 0.508 nan 8.230 nan 0.000 0.609 223 D N 0.000 120.401 120.400 0.001 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.001 0.000 0.868 223 D CB 0.000 40.800 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683