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 2f16_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 0.000 174.695 174.700 -0.009 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.872 68.868 0.006 0.000 0.612 2 T N 3.374 117.924 114.554 -0.005 0.000 2.864 2 T HA 0.706 5.056 4.350 0.000 0.000 0.299 2 T C -0.288 174.422 174.700 0.017 0.000 1.011 2 T CA -0.635 61.466 62.100 0.001 0.000 0.975 2 T CB 0.138 68.999 68.868 -0.012 0.000 0.962 2 T HN 0.653 nan 8.240 nan 0.000 0.448 3 I N 1.116 121.705 120.570 0.031 0.000 2.608 3 I HA 0.948 5.118 4.170 0.000 0.000 0.295 3 I C -0.468 175.683 176.117 0.057 0.000 1.049 3 I CA -1.433 59.897 61.300 0.049 0.000 1.063 3 I CB 2.040 40.079 38.000 0.065 0.000 1.248 3 I HN 0.428 nan 8.210 nan 0.000 0.424 4 V N 1.327 121.282 119.914 0.068 0.000 3.130 4 V HA 1.060 5.180 4.120 0.000 0.000 0.310 4 V C -0.304 175.846 176.094 0.093 0.000 1.158 4 V CA -0.381 61.969 62.300 0.083 0.000 1.029 4 V CB 1.546 33.425 31.823 0.094 0.000 1.057 4 V HN 1.149 nan 8.190 nan 0.000 0.436 5 G N 0.188 109.053 108.800 0.107 0.000 2.701 5 G HA2 0.676 4.636 3.960 0.000 0.000 0.300 5 G HA3 0.676 4.636 3.960 0.000 0.000 0.300 5 G C -1.715 173.281 174.900 0.160 0.000 1.410 5 G CA -0.679 44.490 45.100 0.114 0.000 1.014 5 G HN 1.219 nan 8.290 nan 0.000 0.509 6 V N 2.689 122.718 119.914 0.192 0.000 2.612 6 V HA 0.412 4.532 4.120 0.000 0.000 0.301 6 V C -0.432 175.849 176.094 0.311 0.000 1.059 6 V CA -1.182 61.289 62.300 0.285 0.000 0.886 6 V CB 1.971 33.969 31.823 0.292 0.000 1.007 6 V HN 0.677 nan 8.190 nan 0.000 0.426 7 K N 4.312 124.919 120.400 0.344 0.000 2.218 7 K HA 0.616 4.936 4.320 0.000 0.000 0.276 7 K C -0.646 176.161 176.600 0.345 0.000 1.022 7 K CA -0.041 56.404 56.287 0.264 0.000 0.946 7 K CB 1.576 34.253 32.500 0.296 0.000 1.000 7 K HN 0.624 nan 8.250 nan 0.000 0.468 8 F N -1.037 118.985 119.950 0.120 0.000 2.679 8 F HA 0.300 4.827 4.527 0.000 0.000 0.341 8 F C 0.323 176.146 175.800 0.038 0.000 1.095 8 F CA -1.609 56.429 58.000 0.062 0.000 1.004 8 F CB -0.018 38.998 39.000 0.026 0.000 1.388 8 F HN 0.432 nan 8.300 nan 0.000 0.505 9 N N -0.321 118.493 118.700 0.191 0.000 2.775 9 N HA 0.025 4.765 4.740 0.000 0.000 0.321 9 N C -2.519 172.945 175.510 -0.077 0.000 1.172 9 N CA -0.962 52.118 53.050 0.049 0.000 1.171 9 N CB -1.328 37.215 38.487 0.093 0.000 1.415 9 N HN 0.393 nan 8.380 nan 0.000 0.533 10 P HA 0.018 nan 4.420 nan 0.000 0.234 10 P C 0.528 177.880 177.300 0.085 0.000 1.457 10 P CA 0.401 63.547 63.100 0.076 0.000 0.891 10 P CB -0.306 31.433 31.700 0.066 0.000 1.734 11 G N -1.076 106.952 108.800 -1.287 0.000 3.212 11 G HA2 0.633 4.593 3.960 0.000 0.000 0.188 11 G HA3 0.633 4.593 3.960 0.000 0.000 0.188 11 G C -1.259 173.054 174.900 -0.979 0.000 1.254 11 G CA -0.424 44.051 45.100 -1.041 0.000 0.957 11 G HN 0.185 nan 8.290 nan 0.000 0.596 12 V N -1.289 118.436 119.914 -0.316 0.000 3.048 12 V HA 0.705 4.825 4.120 0.000 0.000 0.303 12 V C -1.437 174.821 176.094 0.273 0.000 1.214 12 V CA -0.637 61.684 62.300 0.035 0.000 0.984 12 V CB 1.824 33.638 31.823 -0.015 0.000 1.054 12 V HN 1.103 nan 8.190 nan 0.000 0.430 13 V N 7.307 127.386 119.914 0.274 0.000 2.823 13 V HA 0.817 4.937 4.120 0.000 0.000 0.312 13 V C -0.832 175.326 176.094 0.107 0.000 1.072 13 V CA -0.338 62.060 62.300 0.163 0.000 0.937 13 V CB 1.919 33.804 31.823 0.104 0.000 1.013 13 V HN 1.078 nan 8.190 nan 0.000 0.430 14 I N 3.720 124.328 120.570 0.064 0.000 2.730 14 I HA 1.039 5.209 4.170 0.000 0.000 0.298 14 I C -0.513 175.629 176.117 0.043 0.000 1.089 14 I CA -0.694 60.652 61.300 0.075 0.000 1.041 14 I CB 1.988 40.056 38.000 0.114 0.000 1.235 14 I HN 0.876 nan 8.210 nan 0.000 0.423 15 A N 3.579 126.428 122.820 0.050 0.000 2.569 15 A HA 1.052 5.373 4.320 0.000 0.000 0.290 15 A C -1.032 176.583 177.584 0.050 0.000 1.136 15 A CA -0.265 51.791 52.037 0.032 0.000 0.710 15 A CB 1.811 20.814 19.000 0.004 0.000 1.303 15 A HN 1.716 nan 8.150 nan 0.000 0.413 16 A N 0.359 123.204 122.820 0.042 0.000 2.601 16 A HA 0.671 4.991 4.320 0.000 0.000 0.291 16 A C -1.078 176.515 177.584 0.014 0.000 1.075 16 A CA -0.056 52.003 52.037 0.037 0.000 0.671 16 A CB 0.767 19.801 19.000 0.057 0.000 1.277 16 A HN 1.170 nan 8.150 nan 0.000 0.417 17 D N -0.537 119.860 120.400 -0.005 0.000 2.478 17 D HA 0.416 5.056 4.640 0.000 0.000 0.274 17 D C 0.687 176.979 176.300 -0.013 0.000 1.234 17 D CA 0.630 54.610 54.000 -0.033 0.000 1.069 17 D CB 0.685 41.447 40.800 -0.063 0.000 1.113 17 D HN 0.777 nan 8.370 nan 0.000 0.571 18 T N -4.130 110.409 114.554 -0.025 0.000 3.231 18 T HA 0.188 4.538 4.350 0.000 0.000 0.292 18 T C 0.625 175.322 174.700 -0.006 0.000 1.001 18 T CA -0.679 61.417 62.100 -0.007 0.000 0.920 18 T CB 0.103 68.967 68.868 -0.006 0.000 1.140 18 T HN 0.445 nan 8.240 nan 0.000 0.525 19 R N 1.221 121.712 120.500 -0.013 0.000 2.404 19 R HA 0.634 4.974 4.340 0.000 0.000 0.291 19 R C -0.893 175.410 176.300 0.005 0.000 1.025 19 R CA -0.283 55.813 56.100 -0.007 0.000 0.991 19 R CB 1.110 31.399 30.300 -0.019 0.000 1.053 19 R HN 0.194 nan 8.270 nan 0.000 0.479 20 S N 2.030 117.736 115.700 0.010 0.000 2.500 20 S HA 0.529 4.999 4.470 0.000 0.000 0.301 20 S C -0.996 173.612 174.600 0.014 0.000 1.092 20 S CA -0.484 57.726 58.200 0.017 0.000 1.030 20 S CB 1.478 64.692 63.200 0.022 0.000 1.031 20 S HN 0.736 nan 8.310 nan 0.000 0.483 21 T N 1.682 116.245 114.554 0.014 0.000 2.906 21 T HA 0.607 4.957 4.350 0.000 0.000 0.295 21 T C -1.244 173.464 174.700 0.014 0.000 1.075 21 T CA -0.791 61.316 62.100 0.012 0.000 1.005 21 T CB 1.805 70.679 68.868 0.010 0.000 1.136 21 T HN 0.552 nan 8.240 nan 0.000 0.498 22 Q N 0.885 120.693 119.800 0.012 0.000 2.337 22 Q HA 0.487 4.827 4.340 0.000 0.000 0.260 22 Q C 0.619 176.625 176.000 0.011 0.000 0.982 22 Q CA -0.056 55.754 55.803 0.012 0.000 0.734 22 Q CB 1.280 30.025 28.738 0.012 0.000 1.272 22 Q HN 1.379 nan 8.270 nan 0.000 0.461 23 G N 4.336 113.143 108.800 0.011 0.000 2.566 23 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 23 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 23 G C -1.659 173.247 174.900 0.010 0.000 1.225 23 G CA 0.114 45.220 45.100 0.010 0.000 0.966 23 G HN 0.576 nan 8.290 nan 0.000 0.560 24 P HA 0.323 nan 4.420 nan 0.000 0.255 24 P C 0.273 177.580 177.300 0.011 0.000 1.248 24 P CA 0.265 63.371 63.100 0.011 0.000 0.807 24 P CB 0.176 31.882 31.700 0.011 0.000 1.150 25 I N 0.555 121.131 120.570 0.010 0.000 2.353 25 I HA 0.061 4.231 4.170 0.000 0.000 0.293 25 I C 0.286 176.409 176.117 0.010 0.000 0.992 25 I CA -0.784 60.522 61.300 0.010 0.000 1.268 25 I CB 1.823 39.828 38.000 0.009 0.000 1.387 25 I HN -0.320 nan 8.210 nan 0.000 0.478 26 V N 7.603 127.524 119.914 0.010 0.000 2.415 26 V HA 0.170 4.290 4.120 0.000 0.000 0.267 26 V C 1.164 177.264 176.094 0.011 0.000 1.042 26 V CA 0.314 62.620 62.300 0.010 0.000 1.000 26 V CB 0.356 32.185 31.823 0.010 0.000 1.015 26 V HN 0.994 nan 8.190 nan 0.000 0.478 27 A N 3.944 126.771 122.820 0.012 0.000 1.874 27 A HA 0.035 4.355 4.320 0.000 0.000 0.214 27 A C 0.965 178.557 177.584 0.014 0.000 1.189 27 A CA 0.940 52.985 52.037 0.013 0.000 0.615 27 A CB 0.022 19.031 19.000 0.014 0.000 0.830 27 A HN 0.709 nan 8.150 nan 0.000 0.443 28 D N -1.676 118.732 120.400 0.014 0.000 2.757 28 D HA 0.405 5.046 4.640 0.000 0.000 0.249 28 D C 0.028 176.335 176.300 0.011 0.000 1.168 28 D CA -0.404 53.605 54.000 0.015 0.000 0.870 28 D CB 1.496 42.307 40.800 0.019 0.000 1.411 28 D HN 0.059 nan 8.370 nan 0.000 0.525 29 K N 1.641 122.047 120.400 0.010 0.000 2.393 29 K HA 0.154 4.474 4.320 0.000 0.000 0.193 29 K C 0.456 177.058 176.600 0.003 0.000 1.026 29 K CA 0.139 56.429 56.287 0.006 0.000 1.064 29 K CB 0.355 32.860 32.500 0.008 0.000 0.833 29 K HN 0.298 nan 8.250 nan 0.000 0.521 30 N N 1.005 119.710 118.700 0.009 0.000 2.639 30 N HA 0.050 4.790 4.740 0.000 0.000 0.265 30 N C -0.730 174.791 175.510 0.019 0.000 1.689 30 N CA -0.444 52.612 53.050 0.010 0.000 0.813 30 N CB 0.395 38.888 38.487 0.010 0.000 1.353 30 N HN 0.136 nan 8.380 nan 0.000 0.510 31 C N -0.121 119.191 119.300 0.021 0.000 2.470 31 C HA 0.892 5.352 4.460 0.000 0.000 0.350 31 C C 0.926 175.934 174.990 0.030 0.000 1.341 31 C CA -0.554 58.481 59.018 0.028 0.000 2.440 31 C CB 0.395 28.153 27.740 0.030 0.000 2.295 31 C HN 0.463 nan 8.230 nan 0.000 0.645 32 A N 0.976 123.811 122.820 0.025 0.000 2.293 32 A HA 0.548 4.868 4.320 0.000 0.000 0.312 32 A C 0.511 178.044 177.584 -0.086 0.000 1.309 32 A CA -0.622 51.424 52.037 0.014 0.000 0.839 32 A CB 0.193 19.225 19.000 0.053 0.000 1.155 32 A HN 0.934 nan 8.150 nan 0.000 0.501 33 K N 1.491 121.862 120.400 -0.048 0.000 2.404 33 K HA 0.158 4.478 4.320 0.000 0.000 0.194 33 K C -0.508 176.001 176.600 -0.152 0.000 1.023 33 K CA 0.040 56.295 56.287 -0.053 0.000 1.094 33 K CB 0.045 32.580 32.500 0.058 0.000 0.841 33 K HN 0.430 nan 8.250 nan 0.000 0.523 34 L N 2.119 123.235 121.223 -0.178 0.000 2.272 34 L HA 0.217 4.557 4.340 0.000 0.000 0.289 34 L C -0.230 176.476 176.870 -0.273 0.000 1.032 34 L CA -0.289 54.534 54.840 -0.029 0.000 0.810 34 L CB 0.495 42.697 42.059 0.239 0.000 1.205 34 L HN 0.132 nan 8.230 nan 0.000 0.422 35 H N 3.243 122.347 119.070 0.057 0.000 2.621 35 H HA 0.447 5.003 4.556 0.000 0.000 0.360 35 H C -0.563 174.502 175.328 -0.439 0.000 1.163 35 H CA -0.865 55.091 56.048 -0.154 0.000 1.194 35 H CB 2.301 31.989 29.762 -0.123 0.000 1.649 35 H HN 0.398 nan 8.280 nan 0.000 0.532 36 R N 2.592 122.675 120.500 -0.695 0.000 2.229 36 R HA 0.190 4.530 4.340 0.000 0.000 0.332 36 R C 0.329 176.276 176.300 -0.589 0.000 0.989 36 R CA -0.433 54.932 56.100 -1.224 0.000 0.842 36 R CB 0.459 29.825 30.300 -1.558 0.000 1.119 36 R HN 0.534 nan 8.270 nan 0.000 0.456 37 I N 1.471 121.771 120.570 -0.449 0.000 2.494 37 I HA -0.037 4.133 4.170 0.000 0.000 0.250 37 I C 0.834 176.824 176.117 -0.212 0.000 1.112 37 I CA 1.128 62.281 61.300 -0.245 0.000 1.438 37 I CB -0.297 37.614 38.000 -0.148 0.000 1.111 37 I HN 0.652 nan 8.210 nan 0.000 0.431 38 S N -1.254 114.311 115.700 -0.224 0.000 2.625 38 S HA 0.439 4.909 4.470 0.000 0.000 0.271 38 S C -2.339 172.194 174.600 -0.113 0.000 1.161 38 S CA -1.000 57.127 58.200 -0.123 0.000 0.820 38 S CB 1.657 64.835 63.200 -0.036 0.000 1.137 38 S HN -0.254 nan 8.310 nan 0.000 0.470 39 P HA -0.092 nan 4.420 nan 0.000 0.218 39 P C 0.369 177.853 177.300 0.307 0.000 1.154 39 P CA 1.598 64.776 63.100 0.131 0.000 0.872 39 P CB 0.004 31.773 31.700 0.115 0.000 0.790 40 K N -1.541 118.994 120.400 0.226 0.000 2.593 40 K HA 0.236 4.556 4.320 0.000 0.000 0.208 40 K C -0.502 176.277 176.600 0.298 0.000 1.051 40 K CA -0.188 56.273 56.287 0.291 0.000 1.111 40 K CB 0.440 33.050 32.500 0.184 0.000 0.849 40 K HN 0.079 nan 8.250 nan 0.000 0.479 41 I N 0.591 121.314 120.570 0.255 0.000 2.521 41 I HA 0.259 4.429 4.170 0.000 0.000 0.277 41 I C -1.056 175.131 176.117 0.117 0.000 1.054 41 I CA -0.543 60.872 61.300 0.192 0.000 1.117 41 I CB 0.515 38.561 38.000 0.077 0.000 1.217 41 I HN -0.014 nan 8.210 nan 0.000 0.469 42 W N 4.909 126.233 121.300 0.040 0.000 2.509 42 W HA 0.739 5.399 4.660 0.000 0.000 0.351 42 W C -0.130 176.421 176.519 0.054 0.000 1.107 42 W CA -0.607 56.756 57.345 0.029 0.000 1.264 42 W CB 1.544 31.011 29.460 0.012 0.000 1.312 42 W HN 0.395 nan 8.180 nan 0.000 0.608 43 C N 2.055 121.503 119.300 0.247 0.000 2.626 43 C HA 0.888 5.348 4.460 0.000 0.000 0.310 43 C C -0.348 174.796 174.990 0.257 0.000 1.191 43 C CA -0.559 58.579 59.018 0.200 0.000 1.517 43 C CB -0.069 27.734 27.740 0.105 0.000 2.102 43 C HN 0.716 nan 8.230 nan 0.000 0.479 44 A N 3.347 126.293 122.820 0.209 0.000 2.288 44 A HA 0.830 5.150 4.320 0.000 0.000 0.320 44 A C 0.055 177.752 177.584 0.189 0.000 1.217 44 A CA -0.007 52.150 52.037 0.199 0.000 0.840 44 A CB 0.741 19.827 19.000 0.145 0.000 1.179 44 A HN 1.442 nan 8.150 nan 0.000 0.504 45 G N 0.344 109.286 108.800 0.236 0.000 2.452 45 G HA2 0.755 4.715 3.960 0.000 0.000 0.324 45 G HA3 0.755 4.715 3.960 0.000 0.000 0.324 45 G C -0.512 174.477 174.900 0.150 0.000 1.214 45 G CA 0.104 45.310 45.100 0.176 0.000 0.947 45 G HN 1.490 nan 8.290 nan 0.000 0.478 46 A N 0.245 123.147 122.820 0.137 0.000 2.515 46 A HA 1.047 5.367 4.320 0.000 0.000 0.296 46 A C 0.544 178.251 177.584 0.205 0.000 1.094 46 A CA 0.360 52.471 52.037 0.124 0.000 0.718 46 A CB 1.484 20.526 19.000 0.070 0.000 1.307 46 A HN 2.559 nan 8.150 nan 0.000 0.408 47 G N -0.438 108.452 108.800 0.151 0.000 2.785 47 G HA2 0.087 4.048 3.960 0.000 0.000 0.218 47 G HA3 0.087 4.048 3.960 0.000 0.000 0.218 47 G C -0.094 174.881 174.900 0.125 0.000 1.251 47 G CA 0.021 45.251 45.100 0.217 0.000 1.129 47 G HN 1.453 nan 8.290 nan 0.000 0.573 48 T N 2.356 116.977 114.554 0.111 0.000 2.747 48 T HA 0.588 4.938 4.350 0.000 0.000 0.301 48 T C 1.593 176.315 174.700 0.038 0.000 0.952 48 T CA 1.006 63.140 62.100 0.057 0.000 0.983 48 T CB 1.069 69.959 68.868 0.036 0.000 0.930 48 T HN 1.545 nan 8.240 nan 0.000 0.494 49 A N 4.167 127.014 122.820 0.044 0.000 1.894 49 A HA -0.198 4.122 4.320 0.000 0.000 0.220 49 A C 2.581 180.178 177.584 0.022 0.000 1.237 49 A CA 2.392 54.458 52.037 0.048 0.000 0.660 49 A CB -1.242 17.788 19.000 0.049 0.000 0.835 49 A HN 0.920 nan 8.150 nan 0.000 0.461 50 A N -0.839 121.985 122.820 0.007 0.000 1.917 50 A HA -0.243 4.077 4.320 0.000 0.000 0.219 50 A C 1.821 179.378 177.584 -0.044 0.000 1.182 50 A CA 2.211 54.239 52.037 -0.014 0.000 0.633 50 A CB -0.699 18.291 19.000 -0.016 0.000 0.819 50 A HN 0.541 nan 8.150 nan 0.000 0.448 51 D N -0.619 119.753 120.400 -0.048 0.000 2.097 51 D HA -0.111 4.529 4.640 0.000 0.000 0.197 51 D C 2.443 178.677 176.300 -0.109 0.000 0.984 51 D CA 2.237 56.189 54.000 -0.080 0.000 0.826 51 D CB -0.705 40.051 40.800 -0.073 0.000 0.973 51 D HN 0.622 nan 8.370 nan 0.000 0.460 52 T N -0.821 113.676 114.554 -0.095 0.000 2.746 52 T HA -0.197 4.153 4.350 0.000 0.000 0.267 52 T C 1.866 176.365 174.700 -0.336 0.000 1.039 52 T CA 1.561 63.559 62.100 -0.170 0.000 1.142 52 T CB -0.190 68.629 68.868 -0.082 0.000 0.866 52 T HN -0.023 nan 8.240 nan 0.000 0.444 53 E N 2.276 122.338 120.200 -0.231 0.000 2.047 53 E HA 0.058 4.408 4.350 0.000 0.000 0.191 53 E C 2.371 178.855 176.600 -0.195 0.000 0.987 53 E CA 1.513 57.780 56.400 -0.223 0.000 0.799 53 E CB -0.973 28.715 29.700 -0.019 0.000 0.752 53 E HN 0.591 nan 8.360 nan 0.000 0.449 54 A N 0.351 123.084 122.820 -0.145 0.000 1.877 54 A HA -0.140 4.180 4.320 0.000 0.000 0.216 54 A C 2.573 180.049 177.584 -0.180 0.000 1.186 54 A CA 1.729 53.684 52.037 -0.136 0.000 0.620 54 A CB -1.097 17.836 19.000 -0.111 0.000 0.822 54 A HN 0.257 nan 8.150 nan 0.000 0.443 55 V N -0.642 119.154 119.914 -0.198 0.000 2.427 55 V HA -0.169 3.951 4.120 0.000 0.000 0.248 55 V C 2.598 178.547 176.094 -0.242 0.000 1.051 55 V CA 2.756 64.913 62.300 -0.238 0.000 1.048 55 V CB -0.653 31.070 31.823 -0.167 0.000 0.666 55 V HN 0.619 nan 8.190 nan 0.000 0.456 56 T N -0.524 113.877 114.554 -0.255 0.000 2.821 56 T HA -0.184 4.166 4.350 0.000 0.000 0.267 56 T C 1.784 176.363 174.700 -0.203 0.000 1.046 56 T CA 1.787 63.733 62.100 -0.255 0.000 1.139 56 T CB -0.099 68.520 68.868 -0.415 0.000 0.871 56 T HN 0.616 nan 8.240 nan 0.000 0.454 57 Q N -0.144 119.545 119.800 -0.184 0.000 2.187 57 Q HA 0.074 4.414 4.340 0.000 0.000 0.199 57 Q C 2.244 178.160 176.000 -0.140 0.000 0.957 57 Q CA 0.638 56.355 55.803 -0.142 0.000 0.857 57 Q CB -0.179 28.493 28.738 -0.110 0.000 0.929 57 Q HN 0.321 nan 8.270 nan 0.000 0.453 58 L N 0.688 121.810 121.223 -0.168 0.000 1.994 58 L HA -0.157 4.183 4.340 0.000 0.000 0.208 58 L C 1.934 178.702 176.870 -0.170 0.000 1.071 58 L CA 1.610 56.345 54.840 -0.175 0.000 0.745 58 L CB -0.359 41.551 42.059 -0.249 0.000 0.892 58 L HN 0.096 nan 8.230 nan 0.000 0.431 59 I N 0.049 120.501 120.570 -0.196 0.000 2.315 59 I HA -0.148 4.022 4.170 0.000 0.000 0.248 59 I C 2.482 178.522 176.117 -0.128 0.000 1.117 59 I CA 1.464 62.666 61.300 -0.163 0.000 1.404 59 I CB -1.220 36.681 38.000 -0.165 0.000 1.071 59 I HN 0.344 nan 8.210 nan 0.000 0.419 60 G N -1.053 107.668 108.800 -0.133 0.000 2.446 60 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 60 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 60 G C 1.823 176.669 174.900 -0.090 0.000 1.168 60 G CA 1.110 46.138 45.100 -0.119 0.000 0.771 60 G HN 0.423 nan 8.290 nan 0.000 0.551 61 S N 0.791 116.439 115.700 -0.088 0.000 2.353 61 S HA -0.167 4.303 4.470 0.000 0.000 0.222 61 S C 2.350 176.923 174.600 -0.044 0.000 1.035 61 S CA 1.707 59.870 58.200 -0.062 0.000 1.025 61 S CB -0.433 62.729 63.200 -0.063 0.000 0.902 61 S HN 0.404 nan 8.310 nan 0.000 0.440 62 N N 1.256 119.922 118.700 -0.056 0.000 2.223 62 N HA -0.005 4.735 4.740 0.000 0.000 0.185 62 N C 1.811 177.314 175.510 -0.012 0.000 1.016 62 N CA 1.297 54.324 53.050 -0.038 0.000 0.863 62 N CB -0.472 37.977 38.487 -0.063 0.000 0.983 62 N HN 0.487 nan 8.380 nan 0.000 0.429 63 I N 1.260 121.808 120.570 -0.037 0.000 2.286 63 I HA -0.227 3.943 4.170 0.000 0.000 0.248 63 I C 2.502 178.644 176.117 0.041 0.000 1.115 63 I CA 0.981 62.273 61.300 -0.013 0.000 1.392 63 I CB -0.152 37.818 38.000 -0.049 0.000 1.065 63 I HN 0.221 nan 8.210 nan 0.000 0.418 64 E N 1.390 121.596 120.200 0.011 0.000 2.051 64 E HA -0.225 4.125 4.350 0.000 0.000 0.192 64 E C 2.380 179.008 176.600 0.048 0.000 0.991 64 E CA 1.220 57.632 56.400 0.020 0.000 0.799 64 E CB -0.038 29.660 29.700 -0.004 0.000 0.748 64 E HN 0.434 nan 8.360 nan 0.000 0.449 65 L N 0.461 121.712 121.223 0.047 0.000 2.083 65 L HA -0.205 4.135 4.340 0.000 0.000 0.209 65 L C 2.902 179.834 176.870 0.103 0.000 1.083 65 L CA 1.343 56.221 54.840 0.063 0.000 0.752 65 L CB -0.725 41.358 42.059 0.041 0.000 0.899 65 L HN 0.382 nan 8.230 nan 0.000 0.433 66 H N -0.785 118.286 119.070 0.002 0.000 2.389 66 H HA -0.148 4.408 4.556 0.000 0.000 0.299 66 H C 2.441 177.804 175.328 0.059 0.000 1.081 66 H CA 1.641 57.690 56.048 0.001 0.000 1.345 66 H CB 0.399 30.137 29.762 -0.039 0.000 1.393 66 H HN 0.234 nan 8.280 nan 0.000 0.520 67 S N -0.055 115.726 115.700 0.135 0.000 2.356 67 S HA -0.104 4.366 4.470 0.000 0.000 0.223 67 S C 2.226 176.849 174.600 0.040 0.000 1.032 67 S CA 0.883 59.132 58.200 0.081 0.000 1.005 67 S CB -0.209 63.038 63.200 0.078 0.000 0.867 67 S HN 0.245 nan 8.310 nan 0.000 0.449 68 L N 0.611 121.865 121.223 0.052 0.000 2.046 68 L HA 0.007 4.347 4.340 0.000 0.000 0.208 68 L C 2.165 179.060 176.870 0.042 0.000 1.077 68 L CA 1.788 56.651 54.840 0.039 0.000 0.747 68 L CB -1.556 40.529 42.059 0.044 0.000 0.896 68 L HN 0.511 nan 8.230 nan 0.000 0.432 69 Y N 0.345 120.594 120.300 -0.084 0.000 2.352 69 Y HA -0.191 4.359 4.550 0.000 0.000 0.292 69 Y C 2.382 178.197 175.900 -0.143 0.000 1.136 69 Y CA 1.735 59.770 58.100 -0.109 0.000 1.227 69 Y CB -0.089 38.297 38.460 -0.124 0.000 0.991 69 Y HN 0.357 nan 8.280 nan 0.000 0.545 70 T N -4.623 109.953 114.554 0.037 0.000 3.054 70 T HA 0.170 4.520 4.350 0.000 0.000 0.255 70 T C 0.834 175.517 174.700 -0.027 0.000 1.035 70 T CA 0.424 62.511 62.100 -0.022 0.000 0.941 70 T CB -0.403 68.391 68.868 -0.123 0.000 1.026 70 T HN 0.157 nan 8.240 nan 0.000 0.533 71 S N 0.926 116.612 115.700 -0.023 0.000 3.533 71 S HA -0.168 4.302 4.470 0.000 0.000 0.347 71 S C 0.161 174.764 174.600 0.005 0.000 1.101 71 S CA 0.616 58.808 58.200 -0.013 0.000 1.009 71 S CB -1.312 61.872 63.200 -0.027 0.000 0.916 71 S HN 0.767 nan 8.310 nan 0.000 0.496 72 R N 0.320 120.830 120.500 0.018 0.000 2.854 72 R HA 0.422 4.762 4.340 0.000 0.000 0.271 72 R C -0.554 175.779 176.300 0.054 0.000 0.994 72 R CA -1.054 55.068 56.100 0.036 0.000 0.945 72 R CB 0.868 31.194 30.300 0.044 0.000 1.194 72 R HN 0.097 nan 8.270 nan 0.000 0.476 73 E N 2.189 122.423 120.200 0.057 0.000 2.373 73 E HA 0.139 4.489 4.350 0.000 0.000 0.267 73 E C -2.158 174.489 176.600 0.078 0.000 1.032 73 E CA -1.655 54.784 56.400 0.064 0.000 0.889 73 E CB 0.357 30.096 29.700 0.064 0.000 0.984 73 E HN 0.239 nan 8.360 nan 0.000 0.425 74 P HA 0.127 nan 4.420 nan 0.000 0.271 74 P C -0.363 176.972 177.300 0.058 0.000 1.218 74 P CA 0.095 63.239 63.100 0.074 0.000 0.780 74 P CB 0.647 32.377 31.700 0.050 0.000 0.901 75 R N 1.362 121.881 120.500 0.032 0.000 2.604 75 R HA 0.288 4.628 4.340 0.000 0.000 0.287 75 R C 1.025 177.311 176.300 -0.024 0.000 0.970 75 R CA -0.856 55.249 56.100 0.007 0.000 0.946 75 R CB 1.059 31.349 30.300 -0.016 0.000 1.127 75 R HN 0.170 nan 8.270 nan 0.000 0.473 76 V N 2.114 122.014 119.914 -0.023 0.000 2.407 76 V HA -0.220 3.900 4.120 0.000 0.000 0.248 76 V C 2.291 178.368 176.094 -0.028 0.000 1.055 76 V CA 2.022 64.338 62.300 0.027 0.000 1.049 76 V CB -0.537 31.365 31.823 0.131 0.000 0.662 76 V HN 0.768 nan 8.190 nan 0.000 0.455 77 V N -2.244 117.595 119.914 -0.125 0.000 2.720 77 V HA -0.171 3.949 4.120 0.000 0.000 0.256 77 V C 2.150 178.129 176.094 -0.191 0.000 1.082 77 V CA 2.133 64.309 62.300 -0.206 0.000 1.101 77 V CB -0.924 30.787 31.823 -0.186 0.000 0.693 77 V HN 0.473 nan 8.190 nan 0.000 0.479 78 S N 0.926 116.538 115.700 -0.147 0.000 2.377 78 S HA 0.176 4.646 4.470 0.000 0.000 0.223 78 S C 2.286 176.790 174.600 -0.160 0.000 1.030 78 S CA 1.210 59.308 58.200 -0.170 0.000 0.970 78 S CB -0.350 62.731 63.200 -0.199 0.000 0.830 78 S HN 0.834 nan 8.310 nan 0.000 0.473 79 A N 1.386 124.134 122.820 -0.120 0.000 1.933 79 A HA -0.039 4.281 4.320 0.000 0.000 0.218 79 A C 2.085 179.603 177.584 -0.110 0.000 1.175 79 A CA 1.220 53.197 52.037 -0.100 0.000 0.628 79 A CB -0.663 18.305 19.000 -0.053 0.000 0.814 79 A HN 0.411 nan 8.150 nan 0.000 0.444 80 L N -0.828 120.310 121.223 -0.141 0.000 2.141 80 L HA -0.139 4.201 4.340 0.000 0.000 0.209 80 L C 2.440 179.198 176.870 -0.187 0.000 1.094 80 L CA 2.428 57.147 54.840 -0.201 0.000 0.763 80 L CB -0.424 41.377 42.059 -0.430 0.000 0.908 80 L HN 0.487 nan 8.230 nan 0.000 0.437 81 Q N -1.246 118.445 119.800 -0.181 0.000 2.096 81 Q HA -0.102 4.238 4.340 0.000 0.000 0.197 81 Q C 2.121 178.061 176.000 -0.100 0.000 0.964 81 Q CA 1.685 57.399 55.803 -0.148 0.000 0.838 81 Q CB -0.084 28.564 28.738 -0.151 0.000 0.906 81 Q HN 0.514 nan 8.270 nan 0.000 0.444 82 M N -0.584 118.953 119.600 -0.104 0.000 2.099 82 M HA -0.148 4.332 4.480 0.000 0.000 0.262 82 M C 1.952 178.234 176.300 -0.028 0.000 1.067 82 M CA 1.284 56.540 55.300 -0.074 0.000 1.124 82 M CB -0.304 32.230 32.600 -0.110 0.000 1.353 82 M HN 0.214 nan 8.290 nan 0.000 0.410 83 L N 0.573 121.764 121.223 -0.053 0.000 1.994 83 L HA -0.245 4.095 4.340 0.000 0.000 0.208 83 L C 2.625 179.517 176.870 0.036 0.000 1.071 83 L CA 1.784 56.610 54.840 -0.024 0.000 0.745 83 L CB -0.817 41.210 42.059 -0.054 0.000 0.892 83 L HN 0.341 nan 8.230 nan 0.000 0.431 84 K N -0.005 120.394 120.400 -0.001 0.000 2.097 84 K HA -0.218 4.102 4.320 0.000 0.000 0.206 84 K C 1.892 178.542 176.600 0.083 0.000 1.049 84 K CA 1.552 57.854 56.287 0.026 0.000 0.933 84 K CB -0.320 32.161 32.500 -0.031 0.000 0.717 84 K HN 0.354 nan 8.250 nan 0.000 0.442 85 Q N -0.555 119.281 119.800 0.060 0.000 2.230 85 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 85 Q C 1.892 177.989 176.000 0.160 0.000 0.963 85 Q CA 1.385 57.242 55.803 0.090 0.000 0.866 85 Q CB -0.159 28.593 28.738 0.024 0.000 0.931 85 Q HN 0.595 nan 8.270 nan 0.000 0.452 86 H N 0.893 120.006 119.070 0.072 0.000 2.307 86 H HA -0.005 4.551 4.556 0.000 0.000 0.303 86 H C 1.868 177.300 175.328 0.173 0.000 1.073 86 H CA 1.287 57.404 56.048 0.114 0.000 1.338 86 H CB -0.034 29.762 29.762 0.056 0.000 1.389 86 H HN 0.068 nan 8.280 nan 0.000 0.503 87 L N -0.736 120.586 121.223 0.165 0.000 2.042 87 L HA -0.179 4.161 4.340 0.000 0.000 0.210 87 L C 2.255 179.150 176.870 0.041 0.000 1.076 87 L CA 1.446 56.326 54.840 0.067 0.000 0.749 87 L CB -0.572 41.503 42.059 0.026 0.000 0.893 87 L HN 0.298 nan 8.230 nan 0.000 0.432 88 F N 1.098 121.037 119.950 -0.019 0.000 2.126 88 F HA -0.279 4.248 4.527 0.000 0.000 0.299 88 F C 2.625 178.387 175.800 -0.064 0.000 1.096 88 F CA 1.852 59.836 58.000 -0.027 0.000 1.255 88 F CB -0.172 38.813 39.000 -0.025 0.000 0.997 88 F HN -0.100 nan 8.300 nan 0.000 0.479 89 K N -0.798 119.580 120.400 -0.036 0.000 2.103 89 K HA -0.240 4.080 4.320 0.000 0.000 0.207 89 K C 1.183 177.508 176.600 -0.459 0.000 1.048 89 K CA 1.754 57.903 56.287 -0.230 0.000 0.930 89 K CB -0.472 31.880 32.500 -0.247 0.000 0.716 89 K HN 0.377 nan 8.250 nan 0.000 0.444 90 Y N 2.111 122.261 120.300 -0.249 0.000 2.537 90 Y HA 0.080 4.630 4.550 0.000 0.000 0.303 90 Y C 0.159 175.946 175.900 -0.190 0.000 1.176 90 Y CA -0.439 57.551 58.100 -0.184 0.000 1.273 90 Y CB -0.163 38.183 38.460 -0.189 0.000 1.110 90 Y HN 0.091 nan 8.280 nan 0.000 0.518 94 H N 0.331 119.304 119.070 -0.162 0.000 2.521 94 H HA 0.171 4.727 4.556 0.000 0.000 0.286 94 H C 0.720 175.980 175.328 -0.113 0.000 1.034 94 H CA 0.572 56.568 56.048 -0.086 0.000 1.278 94 H CB 0.620 30.375 29.762 -0.011 0.000 1.386 94 H HN 0.269 nan 8.280 nan 0.000 0.567 95 I N 1.645 122.170 120.570 -0.075 0.000 2.287 95 I HA 0.099 4.269 4.170 0.000 0.000 0.290 95 I C 0.886 176.897 176.117 -0.176 0.000 1.069 95 I CA -0.401 60.816 61.300 -0.138 0.000 1.237 95 I CB 1.332 39.212 38.000 -0.200 0.000 1.418 95 I HN 0.030 nan 8.210 nan 0.000 0.481 96 G N 6.133 114.864 108.800 -0.115 0.000 2.991 96 G HA2 0.327 4.287 3.960 0.000 0.000 0.262 96 G HA3 0.327 4.287 3.960 0.000 0.000 0.262 96 G C 0.302 175.116 174.900 -0.143 0.000 0.765 96 G CA -0.185 44.857 45.100 -0.097 0.000 2.051 96 G HN 0.650 nan 8.290 nan 0.000 0.602 97 A N 1.332 123.942 122.820 -0.351 0.000 2.303 97 A HA 0.750 5.070 4.320 0.000 0.000 0.320 97 A C -1.291 175.980 177.584 -0.523 0.000 1.192 97 A CA -0.692 51.180 52.037 -0.275 0.000 0.821 97 A CB 0.958 19.846 19.000 -0.187 0.000 1.188 97 A HN 0.434 nan 8.150 nan 0.000 0.492 98 Y N 2.627 122.889 120.300 -0.063 0.000 2.332 98 Y HA 0.545 5.096 4.550 0.000 0.000 0.326 98 Y C -0.273 175.577 175.900 -0.084 0.000 0.978 98 Y CA -0.436 57.596 58.100 -0.114 0.000 1.205 98 Y CB 1.561 39.936 38.460 -0.141 0.000 1.131 98 Y HN 0.559 nan 8.280 nan 0.000 0.462 99 L N 4.190 125.419 121.223 0.011 0.000 2.341 99 L HA 0.643 4.983 4.340 0.000 0.000 0.267 99 L C -0.827 176.075 176.870 0.053 0.000 1.009 99 L CA -1.141 53.720 54.840 0.036 0.000 0.819 99 L CB 2.128 44.193 42.059 0.010 0.000 1.323 99 L HN 0.406 nan 8.230 nan 0.000 0.425 100 I N 3.128 123.748 120.570 0.083 0.000 2.371 100 I HA 0.271 4.441 4.170 0.000 0.000 0.282 100 I C -0.288 175.905 176.117 0.126 0.000 1.031 100 I CA -0.365 60.994 61.300 0.099 0.000 1.180 100 I CB 1.637 39.694 38.000 0.094 0.000 1.336 100 I HN 0.251 nan 8.210 nan 0.000 0.467 101 V N 6.939 126.943 119.914 0.151 0.000 2.394 101 V HA 0.894 5.014 4.120 0.000 0.000 0.282 101 V C 0.006 176.216 176.094 0.194 0.000 1.031 101 V CA -0.053 62.350 62.300 0.171 0.000 0.881 101 V CB 1.382 33.299 31.823 0.157 0.000 0.982 101 V HN 0.846 nan 8.190 nan 0.000 0.451 102 A N 4.654 127.581 122.820 0.178 0.000 2.530 102 A HA 1.095 5.415 4.320 0.000 0.000 0.288 102 A C -0.011 177.683 177.584 0.184 0.000 1.172 102 A CA -0.208 51.917 52.037 0.147 0.000 0.733 102 A CB 1.909 20.978 19.000 0.115 0.000 1.320 102 A HN 2.178 nan 8.150 nan 0.000 0.419 103 G N -1.814 107.082 108.800 0.159 0.000 2.336 103 G HA2 0.611 4.571 3.960 0.000 0.000 0.300 103 G HA3 0.611 4.571 3.960 0.000 0.000 0.300 103 G C -1.141 173.855 174.900 0.161 0.000 1.375 103 G CA 0.186 45.395 45.100 0.182 0.000 0.885 103 G HN 2.087 nan 8.290 nan 0.000 0.599 104 V N -1.380 118.622 119.914 0.146 0.000 2.628 104 V HA 0.960 5.080 4.120 0.000 0.000 0.306 104 V C 0.097 176.275 176.094 0.140 0.000 1.045 104 V CA 0.389 62.758 62.300 0.115 0.000 0.905 104 V CB 1.588 33.445 31.823 0.056 0.000 0.997 104 V HN 1.293 nan 8.190 nan 0.000 0.436 105 D N 1.334 121.826 120.400 0.153 0.000 2.582 105 D HA 0.072 4.712 4.640 0.000 0.000 0.126 105 D C 1.426 177.794 176.300 0.114 0.000 1.413 105 D CA 1.303 55.381 54.000 0.131 0.000 1.518 105 D CB -0.538 40.343 40.800 0.136 0.000 1.965 105 D HN 1.265 nan 8.370 nan 0.000 0.196 106 T N -1.895 112.736 114.554 0.129 0.000 7.416 106 T HA 0.028 4.378 4.350 0.000 0.000 0.282 106 T C 1.190 175.975 174.700 0.143 0.000 1.069 106 T CA 2.594 64.783 62.100 0.149 0.000 2.306 106 T CB -1.838 67.139 68.868 0.183 0.000 2.707 106 T HN 1.781 nan 8.240 nan 0.000 1.230 107 G N -0.305 108.552 108.800 0.095 0.000 2.318 107 G HA2 0.375 4.335 3.960 0.000 0.000 0.367 107 G HA3 0.375 4.335 3.960 0.000 0.000 0.367 107 G C -0.449 174.320 174.900 -0.219 0.000 1.260 107 G CA 0.006 45.059 45.100 -0.079 0.000 1.055 107 G HN 1.829 nan 8.290 nan 0.000 0.484 108 S N -0.148 115.297 115.700 -0.425 0.000 2.509 108 S HA 0.847 5.317 4.470 0.000 0.000 0.297 108 S C -0.441 173.713 174.600 -0.743 0.000 1.118 108 S CA -0.447 57.513 58.200 -0.400 0.000 1.074 108 S CB 1.523 64.550 63.200 -0.289 0.000 1.038 108 S HN 0.939 nan 8.310 nan 0.000 0.498 109 H N 1.139 120.124 119.070 -0.142 0.000 2.928 109 H HA 0.679 5.235 4.556 0.000 0.000 0.371 109 H C -1.496 173.602 175.328 -0.383 0.000 1.186 109 H CA -0.824 55.032 56.048 -0.319 0.000 1.134 109 H CB 1.842 31.435 29.762 -0.282 0.000 1.824 109 H HN 0.579 nan 8.280 nan 0.000 0.554 110 L N 2.197 123.081 121.223 -0.566 0.000 2.528 110 L HA 0.468 4.808 4.340 0.000 0.000 0.267 110 L C -1.982 174.526 176.870 -0.603 0.000 0.961 110 L CA -0.308 54.293 54.840 -0.398 0.000 0.866 110 L CB 0.894 42.827 42.059 -0.211 0.000 1.248 110 L HN 0.397 nan 8.230 nan 0.000 0.404 111 F N 1.474 121.438 119.950 0.022 0.000 2.675 111 F HA 0.862 5.389 4.527 0.000 0.000 0.324 111 F C 0.069 175.876 175.800 0.011 0.000 1.106 111 F CA -0.409 57.592 58.000 0.002 0.000 0.970 111 F CB 2.302 41.303 39.000 0.002 0.000 1.385 111 F HN 0.465 nan 8.300 nan 0.000 0.489 112 S N 0.573 116.422 115.700 0.250 0.000 2.546 112 S HA 0.913 5.383 4.470 0.000 0.000 0.274 112 S C -1.422 173.257 174.600 0.133 0.000 1.121 112 S CA -0.662 57.624 58.200 0.143 0.000 0.887 112 S CB 1.701 64.968 63.200 0.111 0.000 1.094 112 S HN 0.525 nan 8.310 nan 0.000 0.474 113 I N 2.399 123.013 120.570 0.074 0.000 2.619 113 I HA 0.463 4.633 4.170 0.000 0.000 0.292 113 I C -0.323 175.807 176.117 0.023 0.000 1.100 113 I CA -0.742 60.603 61.300 0.075 0.000 1.043 113 I CB 2.096 40.107 38.000 0.017 0.000 1.239 113 I HN 0.661 nan 8.210 nan 0.000 0.420 114 H N 3.000 122.102 119.070 0.053 0.000 2.502 114 H HA 0.348 4.904 4.556 0.000 0.000 0.338 114 H C 0.816 176.040 175.328 -0.173 0.000 1.155 114 H CA -0.326 55.758 56.048 0.059 0.000 1.237 114 H CB 2.318 32.203 29.762 0.205 0.000 1.534 114 H HN 0.835 nan 8.280 nan 0.000 0.523 115 A N 1.954 124.466 122.820 -0.513 0.000 2.009 115 A HA -0.246 4.074 4.320 0.000 0.000 0.222 115 A C 1.649 179.045 177.584 -0.313 0.000 1.175 115 A CA 1.631 53.319 52.037 -0.581 0.000 0.651 115 A CB -0.660 17.828 19.000 -0.853 0.000 0.815 115 A HN 0.732 nan 8.150 nan 0.000 0.459 116 H N -1.936 117.105 119.070 -0.049 0.000 2.529 116 H HA 0.161 4.717 4.556 0.000 0.000 0.277 116 H C 1.732 177.108 175.328 0.080 0.000 0.999 116 H CA 1.125 57.157 56.048 -0.026 0.000 1.256 116 H CB 0.205 29.966 29.762 -0.001 0.000 1.402 116 H HN 0.696 nan 8.280 nan 0.000 0.566 117 G N 0.943 109.862 108.800 0.198 0.000 2.183 117 G HA2 -0.249 3.711 3.960 0.000 0.000 0.168 117 G HA3 -0.249 3.711 3.960 0.000 0.000 0.168 117 G C 0.319 175.319 174.900 0.168 0.000 1.008 117 G CA 0.250 45.484 45.100 0.225 0.000 0.677 117 G HN 0.495 nan 8.290 nan 0.000 0.498 118 S N 0.402 116.200 115.700 0.163 0.000 2.586 118 S HA 0.785 5.255 4.470 0.000 0.000 0.274 118 S C 0.204 174.863 174.600 0.099 0.000 1.281 118 S CA 0.614 58.869 58.200 0.092 0.000 1.035 118 S CB 1.971 65.203 63.200 0.054 0.000 0.962 118 S HN 1.389 nan 8.310 nan 0.000 0.512 119 T N -0.404 114.173 114.554 0.039 0.000 2.924 119 T HA 0.707 5.057 4.350 0.000 0.000 0.291 119 T C -1.426 173.306 174.700 0.054 0.000 1.045 119 T CA -0.866 61.257 62.100 0.040 0.000 1.015 119 T CB 1.588 70.412 68.868 -0.074 0.000 1.103 119 T HN 0.649 nan 8.240 nan 0.000 0.496 120 D N 0.146 120.610 120.400 0.107 0.000 2.645 120 D HA 0.544 5.184 4.640 0.000 0.000 0.228 120 D C -1.298 175.107 176.300 0.175 0.000 1.148 120 D CA -0.398 53.661 54.000 0.100 0.000 0.860 120 D CB 2.897 43.744 40.800 0.078 0.000 1.548 120 D HN 0.532 nan 8.370 nan 0.000 0.460 121 V N 0.037 120.013 119.914 0.105 0.000 2.680 121 V HA 0.940 5.060 4.120 0.000 0.000 0.309 121 V C -0.405 175.601 176.094 -0.147 0.000 1.052 121 V CA 0.024 62.359 62.300 0.058 0.000 0.908 121 V CB 1.544 33.441 31.823 0.123 0.000 1.001 121 V HN 0.744 nan 8.190 nan 0.000 0.431 122 G N 3.776 112.407 108.800 -0.282 0.000 2.495 122 G HA2 0.331 4.291 3.960 0.000 0.000 0.294 122 G HA3 0.331 4.291 3.960 0.000 0.000 0.294 122 G C -1.017 173.604 174.900 -0.464 0.000 1.397 122 G CA -0.204 44.648 45.100 -0.414 0.000 0.790 122 G HN 0.659 nan 8.290 nan 0.000 0.486 123 Y N -0.515 119.622 120.300 -0.271 0.000 2.517 123 Y HA 0.274 4.824 4.550 0.000 0.000 0.281 123 Y C 0.576 176.487 175.900 0.017 0.000 1.125 123 Y CA 0.754 58.819 58.100 -0.058 0.000 1.283 123 Y CB 0.380 38.906 38.460 0.110 0.000 1.042 123 Y HN 0.535 nan 8.280 nan 0.000 0.547 124 Y N -1.791 118.414 120.300 -0.158 0.000 2.482 124 Y HA 0.724 5.274 4.550 0.000 0.000 0.334 124 Y C -1.786 174.056 175.900 -0.097 0.000 1.091 124 Y CA -2.447 55.582 58.100 -0.119 0.000 1.027 124 Y CB 0.636 38.953 38.460 -0.239 0.000 1.306 124 Y HN -0.227 nan 8.280 nan 0.000 0.446 125 L N 3.042 124.269 121.223 0.008 0.000 2.479 125 L HA 0.920 5.260 4.340 0.000 0.000 0.255 125 L C -0.824 176.081 176.870 0.059 0.000 1.026 125 L CA -1.090 53.736 54.840 -0.023 0.000 0.842 125 L CB 2.810 44.849 42.059 -0.032 0.000 1.444 125 L HN 0.915 nan 8.230 nan 0.000 0.409 126 S N 0.623 116.352 115.700 0.048 0.000 2.537 126 S HA 0.860 5.330 4.470 0.000 0.000 0.271 126 S C -1.421 173.200 174.600 0.035 0.000 1.148 126 S CA -0.791 57.442 58.200 0.054 0.000 0.868 126 S CB 1.839 65.080 63.200 0.069 0.000 1.115 126 S HN 0.544 nan 8.310 nan 0.000 0.461 127 L N 1.057 122.292 121.223 0.020 0.000 2.409 127 L HA 0.914 5.254 4.340 0.000 0.000 0.255 127 L C 0.467 177.322 176.870 -0.026 0.000 1.027 127 L CA -0.137 54.694 54.840 -0.015 0.000 0.834 127 L CB 2.077 44.113 42.059 -0.038 0.000 1.426 127 L HN 1.442 nan 8.230 nan 0.000 0.411 128 G N 0.251 109.006 108.800 -0.075 0.000 2.498 128 G HA2 -0.160 3.800 3.960 0.000 0.000 0.651 128 G HA3 -0.160 3.800 3.960 0.000 0.000 0.651 128 G C 0.324 175.188 174.900 -0.060 0.000 1.284 128 G CA -0.076 44.979 45.100 -0.075 0.000 0.950 128 G HN 0.853 nan 8.290 nan 0.000 0.511 129 S N -1.116 114.554 115.700 -0.049 0.000 2.453 129 S HA 0.195 4.665 4.470 0.000 0.000 0.231 129 S C 2.220 176.812 174.600 -0.013 0.000 1.005 129 S CA 1.768 59.949 58.200 -0.032 0.000 0.949 129 S CB 0.120 63.305 63.200 -0.026 0.000 0.774 129 S HN 2.062 nan 8.310 nan 0.000 0.510 130 G N 0.845 109.639 108.800 -0.010 0.000 2.880 130 G HA2 0.045 4.005 3.960 0.000 0.000 0.209 130 G HA3 0.045 4.005 3.960 0.000 0.000 0.209 130 G C 1.235 176.142 174.900 0.012 0.000 1.157 130 G CA 0.417 45.518 45.100 0.001 0.000 0.779 130 G HN 0.523 nan 8.290 nan 0.000 0.539 131 S N 0.187 115.891 115.700 0.007 0.000 2.389 131 S HA -0.176 4.294 4.470 0.000 0.000 0.231 131 S C 2.300 176.918 174.600 0.031 0.000 1.052 131 S CA 1.367 59.578 58.200 0.019 0.000 1.053 131 S CB -0.143 63.062 63.200 0.008 0.000 0.886 131 S HN 0.192 nan 8.310 nan 0.000 0.456 132 L N 0.992 122.231 121.223 0.026 0.000 2.179 132 L HA 0.231 4.571 4.340 0.000 0.000 0.208 132 L C 2.668 179.561 176.870 0.038 0.000 1.096 132 L CA 1.476 56.335 54.840 0.031 0.000 0.779 132 L CB -1.063 41.011 42.059 0.025 0.000 0.922 132 L HN 0.375 nan 8.230 nan 0.000 0.443 133 A N -0.623 122.220 122.820 0.039 0.000 1.872 133 A HA -0.059 4.261 4.320 0.000 0.000 0.214 133 A C 2.498 180.115 177.584 0.055 0.000 1.187 133 A CA 1.500 53.566 52.037 0.049 0.000 0.614 133 A CB -0.879 18.153 19.000 0.054 0.000 0.826 133 A HN 0.344 nan 8.150 nan 0.000 0.442 134 A N -0.747 122.105 122.820 0.053 0.000 1.851 134 A HA -0.187 4.133 4.320 0.000 0.000 0.216 134 A C 2.184 179.815 177.584 0.077 0.000 1.195 134 A CA 2.451 54.528 52.037 0.066 0.000 0.622 134 A CB -0.588 18.449 19.000 0.061 0.000 0.831 134 A HN 0.542 nan 8.150 nan 0.000 0.444 135 M N 0.327 119.974 119.600 0.078 0.000 2.202 135 M HA -0.062 4.418 4.480 0.000 0.000 0.262 135 M C 2.029 178.373 176.300 0.073 0.000 1.063 135 M CA 1.466 56.826 55.300 0.099 0.000 1.097 135 M CB -0.764 31.889 32.600 0.088 0.000 1.382 135 M HN 0.409 nan 8.290 nan 0.000 0.413 136 A N -1.245 121.602 122.820 0.046 0.000 1.930 136 A HA -0.076 4.244 4.320 0.000 0.000 0.217 136 A C 2.172 179.743 177.584 -0.022 0.000 1.175 136 A CA 1.874 53.922 52.037 0.018 0.000 0.627 136 A CB -1.053 17.959 19.000 0.019 0.000 0.815 136 A HN 0.361 nan 8.150 nan 0.000 0.443 137 V N 0.067 119.980 119.914 -0.000 0.000 2.379 137 V HA -0.204 3.916 4.120 0.000 0.000 0.245 137 V C 2.546 178.616 176.094 -0.039 0.000 1.044 137 V CA 1.735 64.016 62.300 -0.030 0.000 1.036 137 V CB -0.712 31.160 31.823 0.083 0.000 0.664 137 V HN 0.556 nan 8.190 nan 0.000 0.453 138 L N -0.430 120.808 121.223 0.026 0.000 2.017 138 L HA -0.140 4.200 4.340 0.000 0.000 0.208 138 L C 2.628 179.422 176.870 -0.126 0.000 1.073 138 L CA 1.413 56.246 54.840 -0.011 0.000 0.745 138 L CB -0.690 41.419 42.059 0.085 0.000 0.894 138 L HN 0.290 nan 8.230 nan 0.000 0.432 139 E N -0.260 119.914 120.200 -0.043 0.000 2.333 139 E HA -0.115 4.235 4.350 0.000 0.000 0.198 139 E C 2.122 178.694 176.600 -0.046 0.000 1.007 139 E CA 0.821 57.211 56.400 -0.017 0.000 0.845 139 E CB 0.071 29.803 29.700 0.054 0.000 0.766 139 E HN 0.382 nan 8.360 nan 0.000 0.507 140 S N -0.689 114.928 115.700 -0.139 0.000 2.502 140 S HA 0.042 4.512 4.470 0.000 0.000 0.215 140 S C 1.077 175.512 174.600 -0.275 0.000 1.009 140 S CA -0.003 58.042 58.200 -0.258 0.000 0.908 140 S CB 0.300 63.230 63.200 -0.451 0.000 0.801 140 S HN 0.297 nan 8.310 nan 0.000 0.505 141 H N -2.206 116.877 119.070 0.022 0.000 3.440 141 H HA 0.227 4.783 4.556 0.000 0.000 0.259 141 H C -0.090 175.232 175.328 -0.010 0.000 1.120 141 H CA -0.845 55.206 56.048 0.004 0.000 1.191 141 H CB -0.149 29.618 29.762 0.008 0.000 1.537 141 H HN 0.372 nan 8.280 nan 0.000 0.547 142 W N 4.367 125.600 121.300 -0.113 0.000 2.137 142 W HA 0.305 4.966 4.660 0.000 0.000 0.344 142 W C 0.041 176.477 176.519 -0.138 0.000 1.286 142 W CA 0.295 57.515 57.345 -0.209 0.000 1.240 142 W CB 0.588 29.694 29.460 -0.591 0.000 1.141 142 W HN 0.042 nan 8.180 nan 0.000 0.579 143 K N 3.363 122.967 120.400 -1.326 0.000 2.575 143 K HA 0.332 4.652 4.320 0.000 0.000 0.279 143 K C -1.424 174.073 176.600 -1.839 0.000 0.969 143 K CA -1.105 54.430 56.287 -1.252 0.000 0.868 143 K CB 1.464 33.635 32.500 -0.548 0.000 1.457 143 K HN 0.570 nan 8.250 nan 0.000 0.426 144 Q N 0.882 119.907 119.800 -1.291 0.000 2.354 144 Q HA 0.097 4.437 4.340 0.000 0.000 0.244 144 Q C -0.828 174.900 176.000 -0.454 0.000 0.969 144 Q CA 0.518 55.838 55.803 -0.806 0.000 0.885 144 Q CB 0.547 29.033 28.738 -0.420 0.000 1.241 144 Q HN 0.658 nan 8.270 nan 0.000 0.461 145 D N 1.643 121.876 120.400 -0.279 0.000 2.872 145 D HA -0.182 4.458 4.640 0.000 0.000 0.248 145 D C -1.140 175.078 176.300 -0.138 0.000 1.104 145 D CA 0.556 54.465 54.000 -0.152 0.000 0.784 145 D CB -0.948 39.774 40.800 -0.130 0.000 1.036 145 D HN 0.408 nan 8.370 nan 0.000 0.426 146 L N 0.413 121.581 121.223 -0.092 0.000 2.375 146 L HA 0.432 4.772 4.340 0.000 0.000 0.268 146 L C 1.615 178.519 176.870 0.056 0.000 1.058 146 L CA -0.456 54.351 54.840 -0.055 0.000 0.803 146 L CB 1.422 43.461 42.059 -0.033 0.000 1.212 146 L HN 0.141 nan 8.230 nan 0.000 0.451 147 T N -2.636 111.917 114.554 -0.002 0.000 2.881 147 T HA 0.199 4.549 4.350 0.000 0.000 0.278 147 T C 0.893 175.490 174.700 -0.171 0.000 0.982 147 T CA -0.720 61.376 62.100 -0.006 0.000 0.989 147 T CB 1.503 70.341 68.868 -0.049 0.000 1.058 147 T HN 0.683 nan 8.240 nan 0.000 0.529 148 K N 0.440 120.602 120.400 -0.398 0.000 2.020 148 K HA -0.246 4.074 4.320 0.000 0.000 0.212 148 K C 1.861 178.148 176.600 -0.523 0.000 1.050 148 K CA 2.193 57.883 56.287 -0.995 0.000 0.929 148 K CB -0.308 31.734 32.500 -0.763 0.000 0.714 148 K HN 0.702 nan 8.250 nan 0.000 0.443 149 E N 0.741 120.771 120.200 -0.283 0.000 2.110 149 E HA -0.161 4.189 4.350 0.000 0.000 0.193 149 E C 1.885 178.404 176.600 -0.136 0.000 0.988 149 E CA 1.603 57.898 56.400 -0.174 0.000 0.804 149 E CB 0.003 29.639 29.700 -0.106 0.000 0.745 149 E HN 0.449 nan 8.360 nan 0.000 0.458 150 E N 0.240 120.365 120.200 -0.125 0.000 2.072 150 E HA -0.154 4.196 4.350 0.000 0.000 0.191 150 E C 2.092 178.651 176.600 -0.069 0.000 0.985 150 E CA 0.908 57.255 56.400 -0.087 0.000 0.801 150 E CB -0.174 29.476 29.700 -0.083 0.000 0.750 150 E HN 0.279 nan 8.360 nan 0.000 0.452 151 A N 1.763 124.529 122.820 -0.090 0.000 1.877 151 A HA -0.191 4.129 4.320 0.000 0.000 0.216 151 A C 2.167 179.716 177.584 -0.058 0.000 1.186 151 A CA 1.186 53.209 52.037 -0.023 0.000 0.620 151 A CB -0.520 18.482 19.000 0.004 0.000 0.822 151 A HN 0.115 nan 8.150 nan 0.000 0.443 152 I N -0.108 120.369 120.570 -0.156 0.000 2.194 152 I HA -0.233 3.937 4.170 0.000 0.000 0.246 152 I C 2.383 178.453 176.117 -0.077 0.000 1.093 152 I CA 1.587 62.781 61.300 -0.178 0.000 1.355 152 I CB -1.252 36.599 38.000 -0.249 0.000 1.046 152 I HN 0.276 nan 8.210 nan 0.000 0.413 153 K N 0.722 121.104 120.400 -0.031 0.000 2.002 153 K HA -0.170 4.150 4.320 0.000 0.000 0.209 153 K C 2.177 178.798 176.600 0.036 0.000 1.048 153 K CA 1.170 57.468 56.287 0.019 0.000 0.930 153 K CB -0.702 31.795 32.500 -0.005 0.000 0.714 153 K HN 0.164 nan 8.250 nan 0.000 0.438 154 L N 1.079 122.322 121.223 0.034 0.000 1.989 154 L HA -0.143 4.197 4.340 0.000 0.000 0.211 154 L C 2.241 179.170 176.870 0.098 0.000 1.071 154 L CA 2.312 57.201 54.840 0.082 0.000 0.749 154 L CB -1.009 41.114 42.059 0.105 0.000 0.890 154 L HN 0.181 nan 8.230 nan 0.000 0.431 155 A N -1.807 121.059 122.820 0.077 0.000 1.902 155 A HA -0.228 4.092 4.320 0.000 0.000 0.217 155 A C 2.535 180.151 177.584 0.054 0.000 1.181 155 A CA 2.015 54.094 52.037 0.071 0.000 0.623 155 A CB -1.164 17.861 19.000 0.042 0.000 0.818 155 A HN 0.529 nan 8.150 nan 0.000 0.443 156 S N -0.528 115.196 115.700 0.041 0.000 2.383 156 S HA -0.158 4.312 4.470 0.000 0.000 0.227 156 S C 1.598 176.254 174.600 0.093 0.000 1.026 156 S CA 1.594 59.839 58.200 0.074 0.000 0.981 156 S CB -0.469 62.816 63.200 0.140 0.000 0.818 156 S HN 0.560 nan 8.310 nan 0.000 0.472 157 D N 1.212 121.673 120.400 0.102 0.000 2.183 157 D HA 0.098 4.738 4.640 0.000 0.000 0.203 157 D C 2.136 178.508 176.300 0.119 0.000 0.969 157 D CA 1.098 55.172 54.000 0.123 0.000 0.842 157 D CB -0.514 40.365 40.800 0.132 0.000 0.957 157 D HN 0.453 nan 8.370 nan 0.000 0.484 158 A N 0.993 123.877 122.820 0.106 0.000 1.902 158 A HA -0.137 4.183 4.320 0.000 0.000 0.217 158 A C 2.108 179.727 177.584 0.058 0.000 1.181 158 A CA 0.811 52.904 52.037 0.093 0.000 0.623 158 A CB -0.456 18.604 19.000 0.100 0.000 0.818 158 A HN 0.111 nan 8.150 nan 0.000 0.443 159 I N 0.144 120.737 120.570 0.039 0.000 2.226 159 I HA -0.246 3.924 4.170 0.000 0.000 0.245 159 I C 2.549 178.626 176.117 -0.066 0.000 1.100 159 I CA 1.385 62.681 61.300 -0.006 0.000 1.374 159 I CB -1.633 36.364 38.000 -0.006 0.000 1.057 159 I HN 0.482 nan 8.210 nan 0.000 0.413 160 Q N 0.432 120.205 119.800 -0.045 0.000 2.124 160 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 160 Q C 2.406 178.361 176.000 -0.076 0.000 0.977 160 Q CA 1.737 57.455 55.803 -0.141 0.000 0.850 160 Q CB -0.168 28.630 28.738 0.099 0.000 0.901 160 Q HN 0.546 nan 8.270 nan 0.000 0.429 161 A N 0.969 123.833 122.820 0.073 0.000 1.908 161 A HA -0.146 4.174 4.320 0.000 0.000 0.218 161 A C 2.247 179.865 177.584 0.057 0.000 1.181 161 A CA 1.771 53.883 52.037 0.124 0.000 0.627 161 A CB -1.099 17.964 19.000 0.105 0.000 0.818 161 A HN 0.486 nan 8.150 nan 0.000 0.445 162 G N -0.052 108.742 108.800 -0.010 0.000 2.414 162 G HA2 -0.088 3.872 3.960 0.000 0.000 0.215 162 G HA3 -0.088 3.872 3.960 0.000 0.000 0.215 162 G C 1.362 176.207 174.900 -0.092 0.000 1.188 162 G CA 1.144 46.225 45.100 -0.032 0.000 0.783 162 G HN 0.355 nan 8.290 nan 0.000 0.537 163 I N 0.151 120.576 120.570 -0.243 0.000 2.118 163 I HA -0.181 3.989 4.170 0.000 0.000 0.241 163 I C 2.544 178.477 176.117 -0.306 0.000 1.070 163 I CA 1.054 62.109 61.300 -0.409 0.000 1.327 163 I CB -0.680 36.846 38.000 -0.790 0.000 1.034 163 I HN 0.404 nan 8.210 nan 0.000 0.405 164 W N 0.150 121.465 121.300 0.025 0.000 2.409 164 W HA -0.107 4.553 4.660 0.000 0.000 0.299 164 W C 2.251 178.781 176.519 0.020 0.000 1.203 164 W CA 0.676 58.034 57.345 0.021 0.000 1.298 164 W CB -0.626 28.847 29.460 0.022 0.000 1.127 164 W HN 0.094 nan 8.180 nan 0.000 0.528 165 N N -0.900 117.933 118.700 0.222 0.000 2.356 165 N HA -0.034 4.706 4.740 0.000 0.000 0.178 165 N C -0.434 175.124 175.510 0.080 0.000 1.075 165 N CA 0.394 53.527 53.050 0.138 0.000 0.889 165 N CB 0.127 38.685 38.487 0.119 0.000 0.999 165 N HN -0.098 nan 8.380 nan 0.000 0.464 166 D N 0.028 120.459 120.400 0.052 0.000 2.256 166 D HA 0.204 4.844 4.640 0.000 0.000 0.240 166 D C 0.760 177.072 176.300 0.020 0.000 1.062 166 D CA -0.412 53.605 54.000 0.027 0.000 0.832 166 D CB 1.164 41.970 40.800 0.009 0.000 1.135 166 D HN -0.091 nan 8.370 nan 0.000 0.484 167 L N 2.864 124.101 121.223 0.023 0.000 2.275 167 L HA 0.091 4.431 4.340 0.000 0.000 0.215 167 L C 2.145 179.020 176.870 0.008 0.000 1.119 167 L CA 0.987 55.839 54.840 0.021 0.000 0.790 167 L CB -0.160 41.913 42.059 0.023 0.000 0.919 167 L HN 0.570 nan 8.230 nan 0.000 0.443 168 G N -1.069 107.732 108.800 0.002 0.000 2.744 168 G HA2 -0.006 3.955 3.960 0.000 0.000 0.211 168 G HA3 -0.006 3.955 3.960 0.000 0.000 0.211 168 G C 0.471 175.364 174.900 -0.012 0.000 1.143 168 G CA 0.068 45.166 45.100 -0.004 0.000 0.788 168 G HN 0.283 nan 8.290 nan 0.000 0.534 169 S N -1.288 114.399 115.700 -0.022 0.000 2.568 169 S HA 0.841 5.311 4.470 0.000 0.000 0.293 169 S C 0.099 174.655 174.600 -0.073 0.000 1.089 169 S CA -0.075 58.098 58.200 -0.045 0.000 0.945 169 S CB 2.333 65.501 63.200 -0.055 0.000 1.077 169 S HN 0.670 nan 8.310 nan 0.000 0.485 170 G N -0.031 108.710 108.800 -0.098 0.000 2.340 170 G HA2 0.570 4.530 3.960 0.000 0.000 0.299 170 G HA3 0.570 4.530 3.960 0.000 0.000 0.299 170 G C -0.361 174.457 174.900 -0.136 0.000 1.291 170 G CA 0.204 45.221 45.100 -0.138 0.000 0.841 170 G HN 1.011 nan 8.290 nan 0.000 0.500 171 S N -0.963 114.658 115.700 -0.131 0.000 4.141 171 S HA -0.245 4.225 4.470 0.000 0.000 0.622 171 S C 0.714 175.245 174.600 -0.115 0.000 1.894 171 S CA 1.561 59.706 58.200 -0.091 0.000 4.238 171 S CB -1.572 61.601 63.200 -0.046 0.000 0.205 171 S HN 1.093 nan 8.310 nan 0.000 0.486 172 N N 0.458 119.113 118.700 -0.074 0.000 2.502 172 N HA 0.635 5.375 4.740 0.000 0.000 0.280 172 N C -1.321 174.158 175.510 -0.052 0.000 1.223 172 N CA -0.707 52.308 53.050 -0.058 0.000 0.966 172 N CB 1.049 39.519 38.487 -0.028 0.000 1.203 172 N HN 0.314 nan 8.380 nan 0.000 0.565 173 V N 0.825 120.730 119.914 -0.015 0.000 2.409 173 V HA 0.323 4.443 4.120 0.000 0.000 0.291 173 V C -1.007 175.120 176.094 0.054 0.000 1.020 173 V CA -0.687 61.625 62.300 0.021 0.000 0.848 173 V CB 1.389 33.253 31.823 0.068 0.000 0.990 173 V HN 0.588 nan 8.190 nan 0.000 0.430 174 D N 2.929 123.351 120.400 0.035 0.000 2.185 174 D HA 0.749 5.389 4.640 0.000 0.000 0.247 174 D C -0.596 175.708 176.300 0.007 0.000 1.027 174 D CA -0.063 53.951 54.000 0.024 0.000 0.861 174 D CB 2.367 43.204 40.800 0.062 0.000 1.202 174 D HN 0.296 nan 8.370 nan 0.000 0.453 175 V N 0.737 120.615 119.914 -0.059 0.000 3.078 175 V HA 0.562 4.682 4.120 0.000 0.000 0.311 175 V C -0.822 175.208 176.094 -0.108 0.000 1.138 175 V CA -0.797 61.427 62.300 -0.126 0.000 1.007 175 V CB 2.553 34.160 31.823 -0.361 0.000 1.045 175 V HN 0.757 nan 8.190 nan 0.000 0.432 176 C N 3.278 122.510 119.300 -0.113 0.000 2.607 176 C HA 0.770 5.230 4.460 0.000 0.000 0.350 176 C C -0.931 173.954 174.990 -0.176 0.000 1.101 176 C CA -0.209 58.687 59.018 -0.203 0.000 1.282 176 C CB 0.592 28.131 27.740 -0.334 0.000 1.825 176 C HN 0.722 nan 8.230 nan 0.000 0.460 177 V N 7.469 127.275 119.914 -0.180 0.000 2.398 177 V HA 0.555 4.675 4.120 0.000 0.000 0.286 177 V C -0.030 176.051 176.094 -0.021 0.000 1.026 177 V CA -0.220 62.042 62.300 -0.063 0.000 0.868 177 V CB 1.500 33.270 31.823 -0.089 0.000 0.982 177 V HN 0.905 nan 8.190 nan 0.000 0.443 178 M N 4.356 124.012 119.600 0.093 0.000 2.046 178 M HA 0.467 4.947 4.480 0.000 0.000 0.309 178 M C -0.446 175.940 176.300 0.144 0.000 0.935 178 M CA -0.029 55.325 55.300 0.090 0.000 0.915 178 M CB 1.675 34.328 32.600 0.088 0.000 1.474 178 M HN 0.688 nan 8.290 nan 0.000 0.415 179 E N 2.530 122.819 120.200 0.148 0.000 2.191 179 E HA 0.338 4.688 4.350 0.000 0.000 0.274 179 E C 0.725 177.360 176.600 0.057 0.000 0.948 179 E CA -0.624 55.867 56.400 0.152 0.000 0.802 179 E CB 1.249 31.091 29.700 0.236 0.000 1.137 179 E HN 0.609 nan 8.360 nan 0.000 0.397 180 I N 3.067 123.636 120.570 -0.002 0.000 2.147 180 I HA -0.250 3.920 4.170 0.000 0.000 0.245 180 I C 1.613 177.746 176.117 0.027 0.000 1.059 180 I CA 2.170 63.467 61.300 -0.004 0.000 1.320 180 I CB -1.060 36.922 38.000 -0.030 0.000 1.021 180 I HN 0.744 nan 8.210 nan 0.000 0.415 181 G N 0.540 109.363 108.800 0.038 0.000 3.453 181 G HA2 0.144 4.104 3.960 0.000 0.000 0.263 181 G HA3 0.144 4.104 3.960 0.000 0.000 0.263 181 G C 0.644 175.572 174.900 0.046 0.000 1.060 181 G CA -0.231 44.892 45.100 0.040 0.000 0.793 181 G HN 0.277 nan 8.290 nan 0.000 0.532 182 K N 0.082 120.515 120.400 0.055 0.000 2.331 182 K HA 0.412 4.732 4.320 0.000 0.000 0.238 182 K C -1.267 175.369 176.600 0.060 0.000 1.058 182 K CA -1.029 55.291 56.287 0.054 0.000 0.871 182 K CB 1.159 33.690 32.500 0.052 0.000 1.292 182 K HN -0.174 nan 8.250 nan 0.000 0.470 183 D N 0.784 121.218 120.400 0.057 0.000 2.362 183 D HA 0.196 4.836 4.640 0.000 0.000 0.242 183 D C -0.407 175.928 176.300 0.059 0.000 1.132 183 D CA 0.033 54.074 54.000 0.069 0.000 0.907 183 D CB 0.929 41.769 40.800 0.066 0.000 1.195 183 D HN 0.548 nan 8.370 nan 0.000 0.429 184 A N 1.681 124.546 122.820 0.075 0.000 2.440 184 A HA 0.319 4.639 4.320 0.000 0.000 0.251 184 A C 0.113 177.656 177.584 -0.068 0.000 1.089 184 A CA -0.358 51.679 52.037 0.001 0.000 0.779 184 A CB -0.022 19.002 19.000 0.039 0.000 1.022 184 A HN 0.559 nan 8.150 nan 0.000 0.492 185 E N 2.161 122.284 120.200 -0.129 0.000 2.114 185 E HA 0.395 4.745 4.350 0.000 0.000 0.266 185 E C -1.434 175.049 176.600 -0.195 0.000 0.896 185 E CA -0.638 55.692 56.400 -0.117 0.000 0.750 185 E CB 1.079 30.740 29.700 -0.064 0.000 1.121 185 E HN 0.538 nan 8.360 nan 0.000 0.413 186 Y N 5.081 125.156 120.300 -0.375 0.000 2.365 186 Y HA 0.353 4.903 4.550 0.000 0.000 0.340 186 Y C -1.202 174.588 175.900 -0.185 0.000 1.016 186 Y CA -0.819 57.022 58.100 -0.432 0.000 1.196 186 Y CB 0.402 38.556 38.460 -0.510 0.000 1.167 186 Y HN 0.606 nan 8.280 nan 0.000 0.509 190 N N 3.025 121.667 118.700 -0.097 0.000 2.738 190 N HA -0.264 4.476 4.740 0.000 0.000 0.249 190 N C -0.003 175.501 175.510 -0.011 0.000 1.047 190 N CA 1.206 54.234 53.050 -0.037 0.000 0.707 190 N CB -1.515 36.946 38.487 -0.044 0.000 0.937 190 N HN 0.710 nan 8.380 nan 0.000 0.545 191 Y N -0.146 120.086 120.300 -0.112 0.000 2.384 191 Y HA 0.052 4.602 4.550 0.000 0.000 0.289 191 Y C 0.430 176.294 175.900 -0.059 0.000 1.152 191 Y CA 1.249 59.293 58.100 -0.093 0.000 1.258 191 Y CB 0.353 38.757 38.460 -0.094 0.000 0.979 191 Y HN 0.346 nan 8.280 nan 0.000 0.549 192 L N 0.472 121.671 121.223 -0.041 0.000 2.455 192 L HA 0.329 4.669 4.340 0.000 0.000 0.264 192 L C -0.732 176.113 176.870 -0.041 0.000 0.968 192 L CA -0.493 54.292 54.840 -0.092 0.000 0.827 192 L CB 2.353 44.405 42.059 -0.011 0.000 1.317 192 L HN 0.043 nan 8.230 nan 0.000 0.407 193 T N -1.805 112.725 114.554 -0.040 0.000 3.418 193 T HA 0.310 4.660 4.350 0.000 0.000 0.315 193 T C -1.930 172.781 174.700 0.019 0.000 1.447 193 T CA -1.002 61.089 62.100 -0.016 0.000 1.641 193 T CB 0.716 69.572 68.868 -0.021 0.000 0.904 193 T HN 0.427 nan 8.240 nan 0.000 0.640 194 P HA 0.218 nan 4.420 nan 0.000 0.253 194 P C -0.245 177.185 177.300 0.217 0.000 1.260 194 P CA -0.078 63.121 63.100 0.164 0.000 0.800 194 P CB 0.212 32.087 31.700 0.291 0.000 1.162 195 N N 0.314 119.084 118.700 0.118 0.000 2.644 195 N HA 0.138 4.878 4.740 0.000 0.000 0.313 195 N C -0.530 175.022 175.510 0.070 0.000 1.863 195 N CA -0.205 52.917 53.050 0.121 0.000 0.918 195 N CB 1.587 40.121 38.487 0.079 0.000 1.320 195 N HN -0.070 nan 8.380 nan 0.000 0.490 196 V N 1.049 120.999 119.914 0.059 0.000 2.614 196 V HA 0.151 4.271 4.120 0.000 0.000 0.291 196 V C 1.251 177.369 176.094 0.040 0.000 1.049 196 V CA -0.372 61.951 62.300 0.038 0.000 1.038 196 V CB 1.197 33.036 31.823 0.027 0.000 0.980 196 V HN 0.196 nan 8.190 nan 0.000 0.481 197 R N 3.605 124.125 120.500 0.033 0.000 2.442 197 R HA 0.121 4.461 4.340 0.000 0.000 0.291 197 R C 0.508 176.825 176.300 0.028 0.000 1.069 197 R CA -0.169 55.951 56.100 0.033 0.000 1.022 197 R CB 0.595 30.913 30.300 0.030 0.000 0.976 197 R HN 0.967 nan 8.270 nan 0.000 0.443 198 E N 2.149 122.366 120.200 0.028 0.000 2.408 198 E HA -0.014 4.336 4.350 0.000 0.000 0.259 198 E C -0.409 176.204 176.600 0.022 0.000 1.110 198 E CA -0.458 55.955 56.400 0.022 0.000 0.929 198 E CB 0.650 30.362 29.700 0.020 0.000 0.971 198 E HN 0.454 nan 8.360 nan 0.000 0.438 199 E N 1.716 121.925 120.200 0.016 0.000 2.465 199 E HA -0.075 4.275 4.350 0.000 0.000 0.260 199 E C -0.359 176.254 176.600 0.021 0.000 0.980 199 E CA -0.095 56.314 56.400 0.015 0.000 0.927 199 E CB 0.620 30.323 29.700 0.006 0.000 0.934 199 E HN 0.279 nan 8.360 nan 0.000 0.459 200 K N 3.192 123.611 120.400 0.031 0.000 2.336 200 K HA -0.086 4.234 4.320 0.000 0.000 0.262 200 K C 0.728 177.345 176.600 0.028 0.000 0.992 200 K CA 0.012 56.330 56.287 0.051 0.000 0.927 200 K CB 0.537 33.093 32.500 0.093 0.000 0.956 200 K HN 0.527 nan 8.250 nan 0.000 0.495 201 Q N 1.075 120.899 119.800 0.041 0.000 2.378 201 Q HA -0.023 4.317 4.340 0.000 0.000 0.205 201 Q C -0.202 175.770 176.000 -0.048 0.000 0.954 201 Q CA 1.325 57.133 55.803 0.008 0.000 0.901 201 Q CB 0.297 29.053 28.738 0.030 0.000 0.981 201 Q HN 0.421 nan 8.270 nan 0.000 0.483 202 K N -1.711 118.631 120.400 -0.097 0.000 2.607 202 K HA 0.385 4.705 4.320 0.000 0.000 0.287 202 K C -1.613 174.717 176.600 -0.451 0.000 0.996 202 K CA -0.561 55.547 56.287 -0.299 0.000 0.876 202 K CB 1.535 33.783 32.500 -0.421 0.000 1.496 202 K HN -0.098 nan 8.250 nan 0.000 0.415 203 S N 1.326 116.734 115.700 -0.487 0.000 2.489 203 S HA 0.416 4.886 4.470 0.000 0.000 0.291 203 S C -0.698 173.517 174.600 -0.643 0.000 1.151 203 S CA -0.457 57.510 58.200 -0.389 0.000 1.082 203 S CB 0.388 63.466 63.200 -0.204 0.000 1.019 203 S HN 0.541 nan 8.310 nan 0.000 0.492 204 Y N 2.495 122.683 120.300 -0.187 0.000 2.658 204 Y HA 0.358 4.908 4.550 0.000 0.000 0.276 204 Y C 0.926 176.506 175.900 -0.533 0.000 1.167 204 Y CA -0.438 57.440 58.100 -0.370 0.000 1.230 204 Y CB 0.108 38.374 38.460 -0.323 0.000 1.144 204 Y HN 0.551 nan 8.280 nan 0.000 0.529 205 K N 1.384 121.654 120.400 -0.216 0.000 2.419 205 K HA 0.076 4.397 4.320 0.000 0.000 0.282 205 K C -0.901 175.609 176.600 -0.151 0.000 1.056 205 K CA 0.009 56.233 56.287 -0.105 0.000 1.035 205 K CB 0.064 32.537 32.500 -0.046 0.000 0.921 205 K HN 0.042 nan 8.250 nan 0.000 0.472 206 F N 5.826 125.803 119.950 0.045 0.000 2.389 206 F HA 0.236 4.763 4.527 0.000 0.000 0.337 206 F C -1.259 174.554 175.800 0.021 0.000 1.112 206 F CA -1.940 56.082 58.000 0.037 0.000 1.192 206 F CB 0.342 39.366 39.000 0.040 0.000 1.185 206 F HN 0.505 nan 8.300 nan 0.000 0.552 207 P HA 0.119 nan 4.420 nan 0.000 0.271 207 P C -0.648 176.723 177.300 0.118 0.000 1.220 207 P CA -0.309 62.861 63.100 0.118 0.000 0.768 207 P CB 0.528 32.280 31.700 0.087 0.000 0.848 208 R N 1.686 122.236 120.500 0.083 0.000 2.583 208 R HA 0.252 4.592 4.340 0.000 0.000 0.274 208 R C 1.404 177.728 176.300 0.041 0.000 0.998 208 R CA 1.025 57.160 56.100 0.060 0.000 1.081 208 R CB -0.465 29.861 30.300 0.043 0.000 0.940 208 R HN 0.881 nan 8.270 nan 0.000 0.413 209 G N 1.422 110.236 108.800 0.023 0.000 2.194 209 G HA2 -0.290 3.670 3.960 0.000 0.000 0.236 209 G HA3 -0.290 3.670 3.960 0.000 0.000 0.236 209 G C 0.963 175.864 174.900 0.002 0.000 0.987 209 G CA 0.344 45.450 45.100 0.010 0.000 0.635 209 G HN 0.595 nan 8.290 nan 0.000 0.520 210 T N 1.282 115.840 114.554 0.007 0.000 2.849 210 T HA 0.050 4.400 4.350 0.000 0.000 0.270 210 T C 1.319 175.977 174.700 -0.071 0.000 1.066 210 T CA 1.857 63.950 62.100 -0.011 0.000 1.130 210 T CB -0.128 68.743 68.868 0.005 0.000 0.864 210 T HN 0.515 nan 8.240 nan 0.000 0.481 211 T N 2.506 117.005 114.554 -0.092 0.000 2.744 211 T HA 0.604 4.954 4.350 0.000 0.000 0.291 211 T C -0.021 174.645 174.700 -0.057 0.000 0.957 211 T CA -0.702 61.338 62.100 -0.100 0.000 1.002 211 T CB 1.216 70.010 68.868 -0.124 0.000 0.919 211 T HN 0.236 nan 8.240 nan 0.000 0.468 212 A N 3.807 126.598 122.820 -0.048 0.000 2.454 212 A HA 0.516 4.837 4.320 0.000 0.000 0.260 212 A C 0.093 177.659 177.584 -0.030 0.000 1.106 212 A CA -0.396 51.622 52.037 -0.031 0.000 0.780 212 A CB 0.046 19.031 19.000 -0.026 0.000 1.044 212 A HN 0.691 nan 8.150 nan 0.000 0.498 213 V N 4.829 124.729 119.914 -0.022 0.000 2.459 213 V HA 0.226 4.346 4.120 0.000 0.000 0.295 213 V C 1.014 177.099 176.094 -0.014 0.000 1.029 213 V CA -0.294 61.995 62.300 -0.019 0.000 0.874 213 V CB 1.469 33.283 31.823 -0.016 0.000 0.985 213 V HN 0.949 nan 8.190 nan 0.000 0.438 214 L N 2.771 123.987 121.223 -0.013 0.000 2.221 214 L HA 0.295 4.635 4.340 0.000 0.000 0.202 214 L C 0.967 177.832 176.870 -0.007 0.000 1.074 214 L CA 0.890 55.724 54.840 -0.010 0.000 0.795 214 L CB 0.133 42.187 42.059 -0.009 0.000 0.960 214 L HN 0.610 nan 8.230 nan 0.000 0.458 215 K N -0.173 120.222 120.400 -0.008 0.000 2.536 215 K HA 0.424 4.744 4.320 0.000 0.000 0.269 215 K C -1.388 175.209 176.600 -0.006 0.000 0.965 215 K CA -0.603 55.680 56.287 -0.006 0.000 0.860 215 K CB 2.777 35.274 32.500 -0.005 0.000 1.423 215 K HN -0.125 nan 8.250 nan 0.000 0.438 216 E N 0.799 120.997 120.200 -0.004 0.000 2.413 216 E HA 0.534 4.884 4.350 0.000 0.000 0.277 216 E C -2.002 174.597 176.600 -0.002 0.000 0.958 216 E CA -0.701 55.697 56.400 -0.003 0.000 0.779 216 E CB 1.956 31.654 29.700 -0.003 0.000 1.278 216 E HN 0.747 nan 8.360 nan 0.000 0.456 217 S N 1.960 117.659 115.700 -0.002 0.000 2.611 217 S HA 0.434 4.904 4.470 0.000 0.000 0.270 217 S C -1.193 173.407 174.600 0.000 0.000 1.131 217 S CA -0.980 57.220 58.200 -0.001 0.000 0.826 217 S CB 0.498 63.697 63.200 -0.001 0.000 1.095 217 S HN 0.380 nan 8.310 nan 0.000 0.461 218 I N 1.932 122.503 120.570 0.001 0.000 2.396 218 I HA 0.450 4.620 4.170 0.000 0.000 0.292 218 I C -0.090 176.028 176.117 0.001 0.000 0.999 218 I CA -0.742 60.559 61.300 0.001 0.000 1.310 218 I CB 1.389 39.390 38.000 0.002 0.000 1.404 218 I HN 0.619 nan 8.210 nan 0.000 0.496 219 V N 5.514 125.428 119.914 0.002 0.000 2.472 219 V HA 0.240 4.360 4.120 0.000 0.000 0.290 219 V C 0.281 176.376 176.094 0.002 0.000 1.037 219 V CA -0.900 61.401 62.300 0.002 0.000 0.908 219 V CB 1.611 33.435 31.823 0.002 0.000 0.985 219 V HN 0.757 nan 8.190 nan 0.000 0.454 220 N N 4.327 123.028 118.700 0.002 0.000 2.406 220 N HA 0.257 4.997 4.740 0.000 0.000 0.251 220 N C 0.463 175.974 175.510 0.002 0.000 1.069 220 N CA -0.256 52.795 53.050 0.002 0.000 0.947 220 N CB 0.609 39.097 38.487 0.002 0.000 1.111 220 N HN 0.517 nan 8.380 nan 0.000 0.497 221 I N 1.451 122.022 120.570 0.003 0.000 2.499 221 I HA 0.030 4.200 4.170 0.000 0.000 0.243 221 I C 0.727 176.846 176.117 0.003 0.000 1.085 221 I CA 0.157 61.458 61.300 0.003 0.000 1.422 221 I CB -1.157 36.845 38.000 0.004 0.000 1.165 221 I HN 0.467 nan 8.210 nan 0.000 0.440 222 C N 2.641 121.943 119.300 0.003 0.000 2.674 222 C HA -0.006 4.454 4.460 0.000 0.000 0.405 222 C C 0.799 175.791 174.990 0.002 0.000 1.285 222 C CA -0.503 58.516 59.018 0.003 0.000 1.845 222 C CB -0.838 26.904 27.740 0.003 0.000 2.689 222 C HN 0.552 nan 8.230 nan 0.000 0.643 223 D N 0.000 120.401 120.400 0.002 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 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683