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 3orb_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 I N 0.215 120.813 120.570 0.046 0.000 3.184 2 I HA 0.887 5.057 4.170 0.000 0.000 0.216 2 I C 0.305 176.461 176.117 0.066 0.000 1.293 2 I CA 0.243 61.588 61.300 0.074 0.000 0.817 2 I CB 0.114 38.076 38.000 -0.063 0.000 1.690 2 I HN 0.803 nan 8.210 nan 0.000 0.944 3 G N 0.465 109.223 108.800 -0.071 0.000 2.766 3 G HA2 0.653 4.613 3.960 0.000 0.000 0.288 3 G HA3 0.653 4.613 3.960 0.000 0.000 0.288 3 G C -1.612 172.993 174.900 -0.492 0.000 1.408 3 G CA -0.681 44.459 45.100 0.066 0.000 0.852 3 G HN 0.452 nan 8.290 nan 0.000 0.487 4 L N -0.720 120.507 121.223 0.007 0.000 2.301 4 L HA 0.750 5.090 4.340 0.000 0.000 0.264 4 L C -0.001 176.853 176.870 -0.026 0.000 1.016 4 L CA -1.142 53.575 54.840 -0.206 0.000 0.821 4 L CB 1.998 43.858 42.059 -0.332 0.000 1.346 4 L HN 0.320 nan 8.230 nan 0.000 0.429 5 V N 0.332 120.141 119.914 -0.175 0.000 2.513 5 V HA 0.947 5.067 4.120 0.000 0.000 0.299 5 V C 0.316 176.228 176.094 -0.302 0.000 1.035 5 V CA -0.293 61.808 62.300 -0.332 0.000 0.889 5 V CB 1.276 32.649 31.823 -0.750 0.000 0.988 5 V HN 0.884 nan 8.190 nan 0.000 0.440 6 G N 2.976 111.624 108.800 -0.254 0.000 2.921 6 G HA2 0.658 4.618 3.960 0.000 0.000 0.291 6 G HA3 0.658 4.618 3.960 0.000 0.000 0.291 6 G C -1.611 173.214 174.900 -0.125 0.000 1.370 6 G CA -0.673 44.325 45.100 -0.171 0.000 0.847 6 G HN 0.583 nan 8.290 nan 0.000 0.532 7 K N 0.058 120.409 120.400 -0.083 0.000 2.371 7 K HA 0.438 4.758 4.320 0.000 0.000 0.251 7 K C -0.919 175.659 176.600 -0.038 0.000 0.934 7 K CA -0.737 55.521 56.287 -0.048 0.000 0.798 7 K CB 2.000 34.477 32.500 -0.038 0.000 1.204 7 K HN 0.397 nan 8.250 nan 0.000 0.427 8 K N 4.229 124.614 120.400 -0.024 0.000 2.263 8 K HA 0.076 4.396 4.320 0.000 0.000 0.282 8 K C 0.698 177.286 176.600 -0.019 0.000 1.089 8 K CA -0.285 55.989 56.287 -0.021 0.000 0.907 8 K CB 0.937 33.428 32.500 -0.015 0.000 1.148 8 K HN 0.503 nan 8.250 nan 0.000 0.470 9 V N 2.642 122.542 119.914 -0.023 0.000 2.426 9 V HA 0.271 4.391 4.120 0.000 0.000 0.242 9 V C 0.614 176.696 176.094 -0.019 0.000 1.036 9 V CA 1.382 63.669 62.300 -0.021 0.000 1.044 9 V CB -0.703 31.106 31.823 -0.024 0.000 0.688 9 V HN 0.989 nan 8.190 nan 0.000 0.462 10 G N 0.618 109.405 108.800 -0.021 0.000 3.383 10 G HA2 0.179 4.139 3.960 0.000 0.000 0.685 10 G HA3 0.179 4.139 3.960 0.000 0.000 0.685 10 G C -0.550 174.336 174.900 -0.023 0.000 1.104 10 G CA -0.060 45.028 45.100 -0.021 0.000 0.957 10 G HN 1.919 nan 8.290 nan 0.000 0.461 11 M N 0.259 119.842 119.600 -0.027 0.000 4.046 11 M HA 0.114 4.594 4.480 0.000 0.000 0.157 11 M C 0.087 176.364 176.300 -0.038 0.000 1.532 11 M CA 1.798 57.079 55.300 -0.032 0.000 1.097 11 M CB -0.963 31.621 32.600 -0.027 0.000 1.346 11 M HN 2.068 nan 8.290 nan 0.000 0.192 12 T N 3.678 118.200 114.554 -0.052 0.000 2.661 12 T HA 0.800 5.150 4.350 0.000 0.000 0.303 12 T C -1.622 173.015 174.700 -0.105 0.000 1.658 12 T CA -0.573 61.486 62.100 -0.069 0.000 0.974 12 T CB 1.307 70.140 68.868 -0.058 0.000 1.857 12 T HN 0.938 nan 8.240 nan 0.000 0.475 13 R N 0.898 121.304 120.500 -0.157 0.000 2.867 13 R HA 0.876 5.216 4.340 0.000 0.000 0.268 13 R C -1.460 174.667 176.300 -0.287 0.000 1.014 13 R CA -0.967 54.984 56.100 -0.248 0.000 0.946 13 R CB 1.694 31.762 30.300 -0.388 0.000 1.208 13 R HN 0.789 nan 8.270 nan 0.000 0.477 14 I N -0.370 120.016 120.570 -0.307 0.000 2.548 14 I HA 0.438 4.608 4.170 0.000 0.000 0.287 14 I C -1.503 174.478 176.117 -0.227 0.000 1.103 14 I CA -1.007 60.155 61.300 -0.231 0.000 1.049 14 I CB 1.643 39.587 38.000 -0.093 0.000 1.232 14 I HN 0.533 nan 8.210 nan 0.000 0.429 15 F N 3.984 123.933 119.950 -0.000 0.000 2.406 15 F HA 0.520 5.047 4.527 0.000 0.000 0.327 15 F C 1.104 176.904 175.800 0.000 0.000 1.153 15 F CA 0.085 58.085 58.000 -0.000 0.000 1.218 15 F CB 1.510 40.510 39.000 -0.000 0.000 1.215 15 F HN 0.590 nan 8.300 nan 0.000 0.570 16 T N -0.151 114.537 114.554 0.223 0.000 2.900 16 T HA 0.219 4.569 4.350 0.000 0.000 0.295 16 T C 0.703 175.454 174.700 0.086 0.000 1.044 16 T CA -0.652 61.517 62.100 0.115 0.000 0.995 16 T CB 1.364 70.277 68.868 0.074 0.000 1.072 16 T HN 0.735 nan 8.240 nan 0.000 0.473 17 E N 1.354 121.587 120.200 0.054 0.000 2.132 17 E HA -0.294 4.056 4.350 0.000 0.000 0.218 17 E C 1.147 177.763 176.600 0.027 0.000 1.058 17 E CA 2.488 58.907 56.400 0.032 0.000 0.882 17 E CB -0.195 29.519 29.700 0.023 0.000 0.774 17 E HN 0.903 nan 8.360 nan 0.000 0.467 18 D N -0.456 119.962 120.400 0.031 0.000 2.403 18 D HA -0.020 4.620 4.640 0.000 0.000 0.227 18 D C 0.835 177.154 176.300 0.033 0.000 0.995 18 D CA 0.932 54.948 54.000 0.027 0.000 0.928 18 D CB -0.548 40.268 40.800 0.027 0.000 0.887 18 D HN 0.322 nan 8.370 nan 0.000 0.529 19 G N -0.775 108.051 108.800 0.044 0.000 2.385 19 G HA2 -0.089 3.871 3.960 0.000 0.000 0.294 19 G HA3 -0.089 3.871 3.960 0.000 0.000 0.294 19 G C -0.298 174.657 174.900 0.091 0.000 1.070 19 G CA 0.120 45.249 45.100 0.048 0.000 1.172 19 G HN 0.444 nan 8.290 nan 0.000 0.516 20 V N -0.191 119.809 119.914 0.143 0.000 2.789 20 V HA 0.781 4.901 4.120 0.000 0.000 0.311 20 V C 0.320 176.530 176.094 0.195 0.000 1.073 20 V CA -0.301 62.082 62.300 0.139 0.000 0.921 20 V CB 2.219 34.086 31.823 0.074 0.000 1.009 20 V HN 0.718 nan 8.190 nan 0.000 0.426 21 S N 4.456 120.238 115.700 0.137 0.000 2.461 21 S HA 0.600 5.070 4.470 0.000 0.000 0.322 21 S C -0.464 174.087 174.600 -0.082 0.000 1.063 21 S CA -0.480 57.689 58.200 -0.051 0.000 1.120 21 S CB -0.135 62.998 63.200 -0.110 0.000 0.968 21 S HN 0.507 nan 8.310 nan 0.000 0.467 22 I N 7.453 127.961 120.570 -0.103 0.000 2.352 22 I HA 0.308 4.478 4.170 0.000 0.000 0.290 22 I C -2.072 173.979 176.117 -0.111 0.000 1.036 22 I CA -2.311 58.943 61.300 -0.076 0.000 1.336 22 I CB 1.134 39.101 38.000 -0.054 0.000 1.407 22 I HN 0.413 nan 8.210 nan 0.000 0.497 23 P HA 0.222 nan 4.420 nan 0.000 0.280 23 P C -0.900 176.363 177.300 -0.061 0.000 1.244 23 P CA -0.220 62.831 63.100 -0.081 0.000 0.784 23 P CB 1.192 32.858 31.700 -0.057 0.000 0.913 24 V N -0.527 119.350 119.914 -0.062 0.000 3.007 24 V HA 0.683 4.803 4.120 0.000 0.000 0.311 24 V C -0.440 175.632 176.094 -0.037 0.000 1.120 24 V CA -0.639 61.634 62.300 -0.045 0.000 0.980 24 V CB 1.849 33.642 31.823 -0.049 0.000 1.033 24 V HN 0.373 nan 8.190 nan 0.000 0.429 25 T N 2.596 117.134 114.554 -0.026 0.000 2.829 25 T HA 0.578 4.928 4.350 0.000 0.000 0.282 25 T C -0.158 174.529 174.700 -0.021 0.000 0.990 25 T CA -0.330 61.757 62.100 -0.022 0.000 1.028 25 T CB 1.434 70.293 68.868 -0.016 0.000 0.951 25 T HN 0.811 nan 8.240 nan 0.000 0.460 26 V N 5.143 125.042 119.914 -0.025 0.000 2.353 26 V HA 0.388 4.508 4.120 0.000 0.000 0.264 26 V C 0.126 176.204 176.094 -0.027 0.000 1.049 26 V CA -0.583 61.702 62.300 -0.026 0.000 0.896 26 V CB -0.361 31.446 31.823 -0.028 0.000 1.025 26 V HN 0.754 nan 8.190 nan 0.000 0.475 27 I N 3.745 124.298 120.570 -0.028 0.000 2.359 27 I HA 0.379 4.549 4.170 0.000 0.000 0.294 27 I C 0.448 176.533 176.117 -0.054 0.000 0.987 27 I CA -0.284 60.995 61.300 -0.036 0.000 1.225 27 I CB 1.682 39.667 38.000 -0.025 0.000 1.366 27 I HN 0.641 nan 8.210 nan 0.000 0.466 28 E N 6.320 126.484 120.200 -0.061 0.000 2.167 28 E HA 0.348 4.698 4.350 0.000 0.000 0.284 28 E C -1.370 175.168 176.600 -0.103 0.000 1.016 28 E CA -0.474 55.882 56.400 -0.073 0.000 0.817 28 E CB 1.287 30.951 29.700 -0.059 0.000 1.080 28 E HN 0.375 nan 8.360 nan 0.000 0.397 29 V N 5.630 125.468 119.914 -0.126 0.000 2.276 29 V HA 0.189 4.309 4.120 0.000 0.000 0.268 29 V C -0.263 175.743 176.094 -0.147 0.000 1.032 29 V CA -0.716 61.484 62.300 -0.168 0.000 0.810 29 V CB 0.751 32.424 31.823 -0.250 0.000 1.060 29 V HN 0.694 nan 8.190 nan 0.000 0.446 30 E N 2.386 122.515 120.200 -0.120 0.000 2.392 30 E HA 0.567 4.917 4.350 0.000 0.000 0.259 30 E C 0.574 177.107 176.600 -0.111 0.000 1.108 30 E CA -0.328 56.014 56.400 -0.097 0.000 0.916 30 E CB 1.013 30.670 29.700 -0.071 0.000 0.989 30 E HN 0.753 nan 8.360 nan 0.000 0.432 31 A N 2.984 125.749 122.820 -0.092 0.000 2.546 31 A HA 0.005 4.325 4.320 0.000 0.000 0.243 31 A C -0.252 177.282 177.584 -0.083 0.000 1.063 31 A CA -0.320 51.659 52.037 -0.096 0.000 0.757 31 A CB -0.118 18.840 19.000 -0.070 0.000 0.991 31 A HN 0.480 nan 8.150 nan 0.000 0.503 32 N N 1.723 120.360 118.700 -0.106 0.000 2.488 32 N HA 0.372 5.112 4.740 0.000 0.000 0.274 32 N C -0.351 175.135 175.510 -0.040 0.000 1.111 32 N CA 0.069 53.075 53.050 -0.073 0.000 0.974 32 N CB 0.922 39.334 38.487 -0.125 0.000 1.089 32 N HN 0.595 nan 8.380 nan 0.000 0.465 33 R N 0.288 120.799 120.500 0.018 0.000 2.445 33 R HA 0.444 4.784 4.340 0.000 0.000 0.308 33 R C -0.332 176.008 176.300 0.065 0.000 0.961 33 R CA -1.083 55.037 56.100 0.033 0.000 0.862 33 R CB 1.143 31.476 30.300 0.056 0.000 1.144 33 R HN 0.339 nan 8.270 nan 0.000 0.447 34 V N -0.064 119.872 119.914 0.038 0.000 2.572 34 V HA 0.209 4.329 4.120 0.000 0.000 0.291 34 V C 0.974 177.125 176.094 0.095 0.000 1.039 34 V CA 0.110 62.444 62.300 0.057 0.000 1.055 34 V CB 1.160 32.991 31.823 0.013 0.000 0.969 34 V HN 1.050 nan 8.190 nan 0.000 0.482 35 T N 0.257 114.877 114.554 0.110 0.000 3.004 35 T HA 0.338 4.688 4.350 0.000 0.000 0.266 35 T C 0.310 175.124 174.700 0.190 0.000 0.986 35 T CA 0.390 62.566 62.100 0.127 0.000 0.902 35 T CB 0.038 68.910 68.868 0.007 0.000 1.118 35 T HN 0.894 nan 8.240 nan 0.000 0.522 36 Q N 0.161 120.046 119.800 0.142 0.000 2.479 36 Q HA 0.584 4.924 4.340 0.000 0.000 0.276 36 Q C -2.527 173.518 176.000 0.074 0.000 0.989 36 Q CA -0.721 55.152 55.803 0.117 0.000 0.864 36 Q CB 2.497 31.325 28.738 0.151 0.000 1.444 36 Q HN 0.146 nan 8.270 nan 0.000 0.388 37 V N 3.496 123.432 119.914 0.037 0.000 2.525 37 V HA 0.497 4.617 4.120 0.000 0.000 0.299 37 V C -0.928 175.145 176.094 -0.035 0.000 1.034 37 V CA -0.778 61.532 62.300 0.017 0.000 0.863 37 V CB 1.835 33.675 31.823 0.028 0.000 0.999 37 V HN 0.649 nan 8.190 nan 0.000 0.423 38 K N 3.393 123.741 120.400 -0.088 0.000 2.138 38 K HA 0.602 4.922 4.320 0.000 0.000 0.263 38 K C -0.979 175.507 176.600 -0.189 0.000 0.965 38 K CA -0.703 55.455 56.287 -0.214 0.000 0.868 38 K CB 2.264 34.476 32.500 -0.479 0.000 1.083 38 K HN 0.671 nan 8.250 nan 0.000 0.443 39 D N 1.888 122.184 120.400 -0.172 0.000 2.645 39 D HA 0.147 4.787 4.640 0.000 0.000 0.228 39 D C 0.981 177.215 176.300 -0.110 0.000 1.148 39 D CA -0.551 53.382 54.000 -0.112 0.000 0.860 39 D CB 1.778 42.547 40.800 -0.052 0.000 1.548 39 D HN 0.207 nan 8.370 nan 0.000 0.460 40 L N 2.601 123.789 121.223 -0.058 0.000 2.010 40 L HA -0.239 4.101 4.340 0.000 0.000 0.219 40 L C 2.665 179.520 176.870 -0.026 0.000 1.077 40 L CA 2.457 57.282 54.840 -0.024 0.000 0.773 40 L CB -1.287 40.774 42.059 0.004 0.000 0.892 40 L HN 0.611 nan 8.230 nan 0.000 0.436 41 A N 0.107 122.913 122.820 -0.023 0.000 1.906 41 A HA -0.399 3.921 4.320 0.000 0.000 0.236 41 A C 1.672 179.239 177.584 -0.028 0.000 1.793 41 A CA 2.571 54.596 52.037 -0.021 0.000 0.813 41 A CB -1.424 17.564 19.000 -0.020 0.000 0.841 41 A HN 0.609 nan 8.150 nan 0.000 0.491 42 N N 0.438 119.111 118.700 -0.045 0.000 3.050 42 N HA 0.287 5.027 4.740 0.000 0.000 0.289 42 N C -1.089 174.383 175.510 -0.063 0.000 1.209 42 N CA 0.047 53.067 53.050 -0.050 0.000 1.154 42 N CB -0.482 37.970 38.487 -0.058 0.000 1.444 42 N HN 0.406 nan 8.380 nan 0.000 0.529 43 D N 0.933 121.312 120.400 -0.035 0.000 4.581 43 D HA -0.188 4.452 4.640 0.000 0.000 0.074 43 D C 0.968 177.255 176.300 -0.022 0.000 0.956 43 D CA 2.263 56.254 54.000 -0.014 0.000 0.614 43 D CB -0.153 40.652 40.800 0.009 0.000 1.017 43 D HN 0.826 nan 8.370 nan 0.000 0.499 44 G N 1.420 110.240 108.800 0.034 0.000 2.591 44 G HA2 -0.030 3.930 3.960 0.000 0.000 0.226 44 G HA3 -0.030 3.930 3.960 0.000 0.000 0.226 44 G C -0.605 174.414 174.900 0.199 0.000 1.598 44 G CA 0.192 45.394 45.100 0.170 0.000 1.349 44 G HN 1.074 nan 8.290 nan 0.000 0.493 45 Y N 0.933 121.242 120.300 0.014 0.000 2.665 45 Y HA 0.886 5.437 4.550 0.000 0.000 0.336 45 Y C 0.139 176.054 175.900 0.024 0.000 1.085 45 Y CA -1.177 56.934 58.100 0.018 0.000 1.096 45 Y CB 0.631 39.102 38.460 0.018 0.000 1.301 45 Y HN 0.811 nan 8.280 nan 0.000 0.493 46 R N 1.659 122.209 120.500 0.082 0.000 2.346 46 R HA 0.965 5.305 4.340 0.000 0.000 0.311 46 R C -1.360 175.013 176.300 0.121 0.000 0.983 46 R CA -0.695 55.407 56.100 0.003 0.000 0.880 46 R CB 1.538 31.852 30.300 0.024 0.000 1.100 46 R HN 1.122 nan 8.270 nan 0.000 0.453 47 A N 3.870 126.727 122.820 0.062 0.000 2.599 47 A HA 0.462 4.782 4.320 0.000 0.000 0.294 47 A C -0.848 176.806 177.584 0.117 0.000 1.055 47 A CA -1.114 51.028 52.037 0.175 0.000 0.683 47 A CB 1.207 20.433 19.000 0.377 0.000 1.278 47 A HN 0.910 nan 8.150 nan 0.000 0.412 48 I N -1.131 119.535 120.570 0.161 0.000 2.525 48 I HA 0.774 4.944 4.170 0.000 0.000 0.301 48 I C -0.294 175.954 176.117 0.219 0.000 0.992 48 I CA -0.633 60.750 61.300 0.139 0.000 1.162 48 I CB 1.804 39.855 38.000 0.085 0.000 1.332 48 I HN 0.847 nan 8.210 nan 0.000 0.458 49 Q N 5.012 124.921 119.800 0.182 0.000 2.301 49 Q HA 0.783 5.123 4.340 0.000 0.000 0.267 49 Q C -1.519 174.601 176.000 0.201 0.000 1.035 49 Q CA -0.776 55.155 55.803 0.215 0.000 0.856 49 Q CB 2.529 31.360 28.738 0.153 0.000 1.337 49 Q HN 0.820 nan 8.270 nan 0.000 0.450 50 V N -1.287 118.788 119.914 0.268 0.000 3.120 50 V HA 0.768 4.888 4.120 0.000 0.000 0.303 50 V C -1.027 175.281 176.094 0.358 0.000 1.238 50 V CA -0.554 61.896 62.300 0.249 0.000 1.008 50 V CB 1.564 33.511 31.823 0.208 0.000 1.064 50 V HN 0.843 nan 8.190 nan 0.000 0.434 51 T N 0.492 115.227 114.554 0.301 0.000 2.916 51 T HA 0.699 5.049 4.350 0.000 0.000 0.292 51 T C 0.119 174.955 174.700 0.227 0.000 1.055 51 T CA 0.538 62.876 62.100 0.396 0.000 1.009 51 T CB 2.211 71.341 68.868 0.437 0.000 1.118 51 T HN 1.283 nan 8.240 nan 0.000 0.497 52 T N 1.135 115.808 114.554 0.198 0.000 3.029 52 T HA 0.377 4.728 4.350 0.000 0.000 0.256 52 T C 1.054 175.778 174.700 0.040 0.000 0.914 52 T CA 0.887 63.013 62.100 0.043 0.000 0.880 52 T CB -0.544 68.271 68.868 -0.088 0.000 1.246 52 T HN 0.727 nan 8.240 nan 0.000 0.523 53 G N 1.540 110.402 108.800 0.103 0.000 2.935 53 G HA2 0.629 4.589 3.960 0.000 0.000 0.157 53 G HA3 0.629 4.589 3.960 0.000 0.000 0.157 53 G C -0.148 174.758 174.900 0.009 0.000 1.712 53 G CA 0.209 45.347 45.100 0.063 0.000 1.071 53 G HN 0.923 nan 8.290 nan 0.000 0.539 54 A N -1.649 121.167 122.820 -0.006 0.000 2.583 54 A HA 0.654 4.974 4.320 0.000 0.000 0.298 54 A C -0.920 176.636 177.584 -0.046 0.000 1.055 54 A CA -0.457 51.548 52.037 -0.053 0.000 0.714 54 A CB 1.288 20.262 19.000 -0.044 0.000 1.277 54 A HN 0.647 nan 8.150 nan 0.000 0.406 55 K N 1.212 121.563 120.400 -0.082 0.000 2.469 55 K HA 0.469 4.789 4.320 0.000 0.000 0.254 55 K C -0.846 175.722 176.600 -0.053 0.000 0.939 55 K CA -0.732 55.523 56.287 -0.054 0.000 0.812 55 K CB 1.677 34.142 32.500 -0.058 0.000 1.301 55 K HN 0.690 nan 8.250 nan 0.000 0.433 56 K N 1.985 122.368 120.400 -0.028 0.000 2.447 56 K HA 0.026 4.346 4.320 0.000 0.000 0.281 56 K C 0.899 177.484 176.600 -0.025 0.000 1.031 56 K CA 0.184 56.458 56.287 -0.023 0.000 1.019 56 K CB 0.988 33.481 32.500 -0.011 0.000 0.918 56 K HN 0.751 nan 8.250 nan 0.000 0.476 57 A N 4.107 126.910 122.820 -0.028 0.000 1.927 57 A HA -0.291 4.029 4.320 0.000 0.000 0.220 57 A C 1.676 179.256 177.584 -0.007 0.000 1.185 57 A CA 2.381 54.405 52.037 -0.022 0.000 0.639 57 A CB -0.779 18.209 19.000 -0.020 0.000 0.820 57 A HN 0.985 nan 8.150 nan 0.000 0.451 58 N N -2.051 116.646 118.700 -0.005 0.000 2.571 58 N HA -0.069 4.671 4.740 0.000 0.000 0.189 58 N C 1.257 176.770 175.510 0.005 0.000 1.154 58 N CA 0.622 53.673 53.050 0.001 0.000 0.907 58 N CB 0.048 38.535 38.487 0.001 0.000 0.977 58 N HN 0.326 nan 8.380 nan 0.000 0.449 59 R N -0.318 120.184 120.500 0.005 0.000 2.419 59 R HA 0.250 4.590 4.340 0.000 0.000 0.235 59 R C -0.206 176.107 176.300 0.020 0.000 0.899 59 R CA -0.182 55.924 56.100 0.010 0.000 1.048 59 R CB 0.204 30.509 30.300 0.008 0.000 1.182 59 R HN 0.153 nan 8.270 nan 0.000 0.544 60 V N 2.852 122.778 119.914 0.020 0.000 2.811 60 V HA 0.090 4.210 4.120 0.000 0.000 0.302 60 V C 0.464 176.588 176.094 0.051 0.000 1.063 60 V CA 0.252 62.580 62.300 0.047 0.000 1.088 60 V CB 1.562 33.407 31.823 0.037 0.000 0.982 60 V HN 0.406 nan 8.190 nan 0.000 0.485 61 T N 3.120 117.714 114.554 0.067 0.000 2.945 61 T HA 0.407 4.757 4.350 0.000 0.000 0.286 61 T C 1.009 175.746 174.700 0.061 0.000 1.025 61 T CA -0.847 61.284 62.100 0.051 0.000 1.039 61 T CB 1.469 70.361 68.868 0.039 0.000 1.068 61 T HN 0.553 nan 8.240 nan 0.000 0.497 62 K N 1.029 121.456 120.400 0.045 0.000 2.077 62 K HA -0.125 4.195 4.320 0.000 0.000 0.213 62 K C -0.731 175.901 176.600 0.054 0.000 1.051 62 K CA 1.937 58.251 56.287 0.045 0.000 0.929 62 K CB -1.670 30.848 32.500 0.030 0.000 0.715 62 K HN 0.532 nan 8.250 nan 0.000 0.451 63 P HA -0.079 nan 4.420 nan 0.000 0.215 63 P C 1.094 178.433 177.300 0.066 0.000 1.157 63 P CA 1.153 64.279 63.100 0.044 0.000 0.859 63 P CB -0.039 31.677 31.700 0.026 0.000 0.786 64 E N -0.069 120.175 120.200 0.073 0.000 2.118 64 E HA -0.176 4.174 4.350 0.000 0.000 0.195 64 E C 2.073 178.805 176.600 0.220 0.000 0.992 64 E CA 1.336 57.789 56.400 0.088 0.000 0.804 64 E CB -0.599 29.192 29.700 0.151 0.000 0.741 64 E HN 0.163 nan 8.360 nan 0.000 0.458 65 A N 1.241 124.195 122.820 0.224 0.000 1.898 65 A HA -0.076 4.244 4.320 0.000 0.000 0.216 65 A C 2.456 180.163 177.584 0.205 0.000 1.181 65 A CA 1.612 53.797 52.037 0.246 0.000 0.620 65 A CB -1.148 17.935 19.000 0.138 0.000 0.819 65 A HN 0.357 nan 8.150 nan 0.000 0.442 66 G N -1.100 107.781 108.800 0.135 0.000 2.446 66 G HA2 -0.336 3.624 3.960 0.000 0.000 0.217 66 G HA3 -0.336 3.624 3.960 0.000 0.000 0.217 66 G C 1.638 176.614 174.900 0.126 0.000 1.168 66 G CA 1.413 46.574 45.100 0.102 0.000 0.771 66 G HN 0.646 nan 8.290 nan 0.000 0.551 67 H N 0.665 119.720 119.070 -0.025 0.000 2.270 67 H HA -0.037 4.519 4.556 0.000 0.000 0.299 67 H C 2.428 177.710 175.328 -0.076 0.000 1.077 67 H CA 1.512 57.496 56.048 -0.106 0.000 1.294 67 H CB -0.859 28.762 29.762 -0.235 0.000 1.371 67 H HN 0.356 nan 8.280 nan 0.000 0.491 68 F N 0.875 120.928 119.950 0.171 0.000 2.087 68 F HA -0.305 4.222 4.527 0.000 0.000 0.299 68 F C 2.966 178.828 175.800 0.103 0.000 1.100 68 F CA 1.338 59.388 58.000 0.083 0.000 1.226 68 F CB -0.766 38.247 39.000 0.020 0.000 0.983 68 F HN 0.329 nan 8.300 nan 0.000 0.479 69 A N 0.178 123.162 122.820 0.273 0.000 1.873 69 A HA -0.313 4.007 4.320 0.000 0.000 0.219 69 A C 1.362 179.025 177.584 0.131 0.000 1.269 69 A CA 1.654 53.790 52.037 0.165 0.000 0.671 69 A CB -1.133 17.938 19.000 0.119 0.000 0.842 69 A HN 0.325 nan 8.150 nan 0.000 0.460 70 K N 0.067 120.533 120.400 0.110 0.000 2.491 70 K HA 0.327 4.647 4.320 0.000 0.000 0.279 70 K C 0.003 176.675 176.600 0.120 0.000 1.026 70 K CA 0.386 56.723 56.287 0.085 0.000 1.070 70 K CB -0.423 32.102 32.500 0.041 0.000 0.887 70 K HN 1.852 nan 8.250 nan 0.000 0.481 71 A N 2.620 125.501 122.820 0.101 0.000 2.435 71 A HA -0.017 4.303 4.320 0.000 0.000 0.686 71 A C 0.370 178.024 177.584 0.117 0.000 0.138 71 A CA -0.167 51.938 52.037 0.114 0.000 0.024 71 A CB -1.625 17.458 19.000 0.138 0.000 3.974 71 A HN 1.242 nan 8.150 nan 0.000 0.548 72 G N 1.335 110.194 108.800 0.100 0.000 2.230 72 G HA2 0.455 4.415 3.960 0.000 0.000 0.282 72 G HA3 0.455 4.415 3.960 0.000 0.000 0.282 72 G C 1.133 176.099 174.900 0.109 0.000 0.999 72 G CA 0.639 45.790 45.100 0.086 0.000 1.326 72 G HN 2.127 nan 8.290 nan 0.000 0.397 73 V N 2.623 122.603 119.914 0.110 0.000 2.305 73 V HA -0.143 3.977 4.120 0.000 0.000 0.207 73 V C 1.526 177.638 176.094 0.031 0.000 0.919 73 V CA 1.674 64.051 62.300 0.127 0.000 1.017 73 V CB -1.121 30.742 31.823 0.068 0.000 0.667 73 V HN 0.957 nan 8.190 nan 0.000 0.500 74 E N -0.104 120.049 120.200 -0.078 0.000 2.340 74 E HA -0.208 4.142 4.350 0.000 0.000 0.240 74 E C 0.323 176.711 176.600 -0.353 0.000 1.154 74 E CA 0.018 56.333 56.400 -0.142 0.000 0.717 74 E CB -1.416 28.252 29.700 -0.053 0.000 1.250 74 E HN 1.328 nan 8.360 nan 0.000 0.386 75 A N 0.710 123.083 122.820 -0.746 0.000 2.589 75 A HA 0.285 4.605 4.320 0.000 0.000 0.259 75 A C 0.928 178.053 177.584 -0.766 0.000 1.000 75 A CA 1.274 52.293 52.037 -1.696 0.000 0.847 75 A CB 0.129 18.292 19.000 -1.395 0.000 0.885 75 A HN 0.538 nan 8.150 nan 0.000 0.508 76 G N 1.111 109.627 108.800 -0.472 0.000 2.613 76 G HA2 0.427 4.387 3.960 0.000 0.000 0.303 76 G HA3 0.427 4.387 3.960 0.000 0.000 0.303 76 G C 0.904 175.859 174.900 0.092 0.000 1.312 76 G CA -0.225 44.846 45.100 -0.049 0.000 1.036 76 G HN 0.856 nan 8.290 nan 0.000 0.513 77 R N -0.985 119.604 120.500 0.149 0.000 2.159 77 R HA -0.109 4.231 4.340 0.000 0.000 0.252 77 R C 1.170 177.593 176.300 0.205 0.000 1.144 77 R CA 2.200 58.419 56.100 0.198 0.000 0.961 77 R CB -0.413 30.055 30.300 0.280 0.000 0.877 77 R HN 0.710 nan 8.270 nan 0.000 0.444 78 G N -2.333 106.632 108.800 0.274 0.000 2.490 78 G HA2 0.439 4.399 3.960 0.000 0.000 0.308 78 G HA3 0.439 4.399 3.960 0.000 0.000 0.308 78 G C -1.857 172.869 174.900 -0.289 0.000 1.286 78 G CA -0.907 44.084 45.100 -0.182 0.000 0.825 78 G HN 0.073 nan 8.290 nan 0.000 0.479 79 L N 0.041 120.822 121.223 -0.738 0.000 2.365 79 L HA 0.731 5.071 4.340 0.000 0.000 0.273 79 L C -0.961 175.584 176.870 -0.541 0.000 1.000 79 L CA -0.631 53.986 54.840 -0.373 0.000 0.819 79 L CB 2.141 44.027 42.059 -0.288 0.000 1.284 79 L HN 0.503 nan 8.230 nan 0.000 0.418 80 W N 1.661 123.001 121.300 0.067 0.000 3.259 80 W HA 0.408 5.068 4.660 0.000 0.000 0.331 80 W C -0.622 175.959 176.519 0.104 0.000 1.144 80 W CA -0.555 56.816 57.345 0.045 0.000 1.227 80 W CB 2.173 31.680 29.460 0.078 0.000 1.371 80 W HN 0.473 nan 8.180 nan 0.000 0.491 81 E N 1.469 121.777 120.200 0.180 0.000 2.283 81 E HA 0.587 4.937 4.350 0.000 0.000 0.271 81 E C -1.295 175.318 176.600 0.023 0.000 1.031 81 E CA -0.569 55.949 56.400 0.196 0.000 0.868 81 E CB 1.711 31.499 29.700 0.146 0.000 1.094 81 E HN 0.162 nan 8.360 nan 0.000 0.401 82 F N 0.584 120.614 119.950 0.135 0.000 2.578 82 F HA 0.373 4.900 4.527 0.000 0.000 0.311 82 F C 0.417 176.281 175.800 0.108 0.000 1.094 82 F CA -1.215 56.847 58.000 0.105 0.000 0.923 82 F CB 1.505 40.556 39.000 0.086 0.000 1.230 82 F HN 0.049 nan 8.300 nan 0.000 0.450 83 R N 2.635 123.275 120.500 0.234 0.000 2.390 83 R HA 0.536 4.876 4.340 0.000 0.000 0.291 83 R C -0.742 175.658 176.300 0.167 0.000 1.070 83 R CA -0.483 55.731 56.100 0.189 0.000 1.014 83 R CB 1.061 31.431 30.300 0.116 0.000 1.007 83 R HN 0.619 nan 8.270 nan 0.000 0.466 84 L N 0.747 122.058 121.223 0.146 0.000 2.387 84 L HA 0.599 4.939 4.340 0.000 0.000 0.266 84 L C 0.528 177.446 176.870 0.080 0.000 1.059 84 L CA -0.512 54.388 54.840 0.100 0.000 0.801 84 L CB 1.374 43.482 42.059 0.081 0.000 1.223 84 L HN 0.652 nan 8.230 nan 0.000 0.456 85 A N 1.072 123.928 122.820 0.059 0.000 3.474 85 A HA 0.482 4.802 4.320 0.000 0.000 0.251 85 A C -0.329 177.277 177.584 0.036 0.000 1.062 85 A CA -0.280 51.785 52.037 0.047 0.000 0.945 85 A CB 0.041 19.067 19.000 0.042 0.000 1.296 85 A HN 0.657 nan 8.150 nan 0.000 0.592 86 E N -1.457 118.765 120.200 0.037 0.000 3.293 86 E HA -0.144 4.206 4.350 0.000 0.000 0.316 86 E C 0.247 176.865 176.600 0.030 0.000 0.881 86 E CA 1.148 57.567 56.400 0.031 0.000 1.096 86 E CB -1.911 27.805 29.700 0.026 0.000 1.543 86 E HN 1.450 nan 8.360 nan 0.000 0.406 87 G N 0.168 108.987 108.800 0.031 0.000 2.542 87 G HA2 0.591 4.551 3.960 0.000 0.000 0.311 87 G HA3 0.591 4.551 3.960 0.000 0.000 0.311 87 G C -0.321 174.597 174.900 0.029 0.000 1.298 87 G CA -0.556 44.561 45.100 0.028 0.000 0.973 87 G HN -0.110 nan 8.290 nan 0.000 0.487 88 E N 0.579 120.803 120.200 0.039 0.000 2.250 88 E HA 0.557 4.907 4.350 0.000 0.000 0.269 88 E C -0.747 175.854 176.600 0.001 0.000 1.018 88 E CA -0.404 56.029 56.400 0.055 0.000 0.873 88 E CB 2.633 32.401 29.700 0.112 0.000 1.134 88 E HN 0.528 nan 8.360 nan 0.000 0.403 89 E N 0.398 120.587 120.200 -0.018 0.000 2.352 89 E HA 0.333 4.683 4.350 0.000 0.000 0.280 89 E C -1.495 175.056 176.600 -0.081 0.000 0.930 89 E CA -0.535 55.727 56.400 -0.231 0.000 0.765 89 E CB 1.123 30.701 29.700 -0.205 0.000 1.219 89 E HN 0.250 nan 8.360 nan 0.000 0.434 90 F N 0.416 120.376 119.950 0.017 0.000 2.420 90 F HA 0.335 4.862 4.527 0.000 0.000 0.342 90 F C 1.660 177.475 175.800 0.025 0.000 1.113 90 F CA -1.171 56.840 58.000 0.018 0.000 1.059 90 F CB 0.948 39.956 39.000 0.014 0.000 1.128 90 F HN 0.415 nan 8.300 nan 0.000 0.475 91 T N 0.286 114.936 114.554 0.160 0.000 3.118 91 T HA -0.091 4.259 4.350 0.000 0.000 0.269 91 T C 1.073 175.853 174.700 0.133 0.000 1.166 91 T CA 0.665 62.830 62.100 0.109 0.000 1.073 91 T CB -0.810 68.117 68.868 0.098 0.000 0.884 91 T HN 0.466 nan 8.240 nan 0.000 0.550 92 V N 1.924 121.968 119.914 0.218 0.000 3.140 92 V HA 0.084 4.204 4.120 0.000 0.000 0.283 92 V C 1.869 178.052 176.094 0.149 0.000 1.204 92 V CA 0.580 63.011 62.300 0.218 0.000 1.285 92 V CB -2.345 29.700 31.823 0.370 0.000 1.017 92 V HN 0.786 nan 8.190 nan 0.000 0.451 93 G N 0.979 109.842 108.800 0.105 0.000 2.421 93 G HA2 -0.403 3.557 3.960 0.000 0.000 0.300 93 G HA3 -0.403 3.557 3.960 0.000 0.000 0.300 93 G C 0.840 175.769 174.900 0.047 0.000 0.974 93 G CA 0.983 46.129 45.100 0.076 0.000 1.062 93 G HN 0.662 nan 8.290 nan 0.000 0.514 94 Q N -0.325 119.479 119.800 0.007 0.000 2.242 94 Q HA -0.095 4.245 4.340 0.000 0.000 0.211 94 Q C 1.219 177.187 176.000 -0.054 0.000 0.992 94 Q CA 1.334 57.098 55.803 -0.066 0.000 0.889 94 Q CB -0.123 28.369 28.738 -0.411 0.000 0.913 94 Q HN 1.168 nan 8.270 nan 0.000 0.422 95 S N -1.117 114.552 115.700 -0.052 0.000 3.024 95 S HA -0.141 4.329 4.470 0.000 0.000 0.819 95 S C -0.709 173.842 174.600 -0.081 0.000 0.863 95 S CA 0.194 58.365 58.200 -0.047 0.000 1.423 95 S CB -0.781 62.409 63.200 -0.018 0.000 1.032 95 S HN 0.387 nan 8.310 nan 0.000 0.510 96 I N 3.889 124.397 120.570 -0.103 0.000 2.433 96 I HA 0.541 4.711 4.170 0.000 0.000 0.292 96 I C 0.399 176.433 176.117 -0.140 0.000 1.001 96 I CA -0.461 60.761 61.300 -0.129 0.000 1.119 96 I CB 2.079 39.981 38.000 -0.164 0.000 1.289 96 I HN 0.530 nan 8.210 nan 0.000 0.438 97 S N 3.261 118.879 115.700 -0.135 0.000 2.747 97 S HA 0.414 4.884 4.470 0.000 0.000 0.300 97 S C 1.152 175.616 174.600 -0.226 0.000 1.121 97 S CA -0.720 57.388 58.200 -0.154 0.000 0.995 97 S CB 1.697 64.832 63.200 -0.108 0.000 1.113 97 S HN 0.385 nan 8.310 nan 0.000 0.547 98 V N 2.644 122.405 119.914 -0.255 0.000 2.392 98 V HA -0.216 3.905 4.120 0.000 0.000 0.249 98 V C 2.381 178.324 176.094 -0.252 0.000 1.059 98 V CA 2.362 64.442 62.300 -0.366 0.000 1.051 98 V CB -1.816 29.844 31.823 -0.272 0.000 0.658 98 V HN 1.036 nan 8.190 nan 0.000 0.455 99 E N 0.956 121.074 120.200 -0.137 0.000 2.661 99 E HA -0.463 3.887 4.350 0.000 0.000 0.250 99 E C 1.930 178.518 176.600 -0.020 0.000 1.059 99 E CA 2.529 58.889 56.400 -0.066 0.000 1.381 99 E CB -1.252 28.412 29.700 -0.060 0.000 1.255 99 E HN 0.491 nan 8.360 nan 0.000 0.469 100 L N 0.355 121.559 121.223 -0.032 0.000 2.051 100 L HA -0.176 4.164 4.340 0.000 0.000 0.214 100 L C 2.427 179.510 176.870 0.355 0.000 1.076 100 L CA 2.099 57.015 54.840 0.127 0.000 0.758 100 L CB -0.540 41.603 42.059 0.141 0.000 0.890 100 L HN 0.262 nan 8.230 nan 0.000 0.433 101 F N -0.308 119.614 119.950 -0.046 0.000 2.615 101 F HA 0.221 4.748 4.527 0.000 0.000 0.297 101 F C 2.439 178.223 175.800 -0.027 0.000 1.124 101 F CA 0.017 57.996 58.000 -0.035 0.000 1.451 101 F CB -1.894 37.084 39.000 -0.036 0.000 1.103 101 F HN 0.203 nan 8.300 nan 0.000 0.569 102 A N 0.535 123.448 122.820 0.155 0.000 1.913 102 A HA -0.387 3.933 4.320 0.000 0.000 0.236 102 A C 1.978 179.597 177.584 0.059 0.000 1.760 102 A CA 2.627 54.710 52.037 0.076 0.000 0.740 102 A CB -1.344 17.683 19.000 0.045 0.000 0.847 102 A HN 0.381 nan 8.150 nan 0.000 0.508 103 D N -1.260 119.169 120.400 0.049 0.000 1.685 103 D HA 0.095 4.735 4.640 0.000 0.000 0.313 103 D C 0.495 176.802 176.300 0.013 0.000 1.065 103 D CA 1.252 55.266 54.000 0.023 0.000 0.879 103 D CB -0.636 40.170 40.800 0.011 0.000 1.370 103 D HN 0.707 nan 8.370 nan 0.000 0.483 104 V N 0.948 120.850 119.914 -0.019 0.000 4.828 104 V HA -0.218 3.902 4.120 0.000 0.000 0.429 104 V C 1.151 177.217 176.094 -0.047 0.000 0.686 104 V CA 0.992 63.253 62.300 -0.065 0.000 1.653 104 V CB -0.971 30.757 31.823 -0.158 0.000 1.964 104 V HN 0.523 nan 8.190 nan 0.000 0.484 105 K N 3.958 124.333 120.400 -0.041 0.000 2.365 105 K HA 0.010 4.330 4.320 0.000 0.000 0.197 105 K C 1.369 177.943 176.600 -0.044 0.000 1.042 105 K CA 1.215 57.484 56.287 -0.030 0.000 0.987 105 K CB 0.120 32.607 32.500 -0.022 0.000 0.779 105 K HN 0.751 nan 8.250 nan 0.000 0.484 106 K N -0.454 119.902 120.400 -0.073 0.000 2.028 106 K HA 0.189 4.509 4.320 0.000 0.000 0.211 106 K C -0.135 176.412 176.600 -0.087 0.000 1.034 106 K CA 0.592 56.832 56.287 -0.078 0.000 0.999 106 K CB -0.451 31.992 32.500 -0.095 0.000 1.060 106 K HN -0.206 nan 8.250 nan 0.000 0.451 107 V N 1.539 121.369 119.914 -0.140 0.000 3.401 107 V HA -0.169 3.951 4.120 0.000 0.000 0.488 107 V C -0.401 175.655 176.094 -0.063 0.000 0.682 107 V CA 0.677 62.896 62.300 -0.135 0.000 2.033 107 V CB -0.366 31.405 31.823 -0.087 0.000 2.477 107 V HN 0.629 nan 8.190 nan 0.000 0.503 108 D N 2.011 122.383 120.400 -0.047 0.000 2.725 108 D HA 0.381 5.021 4.640 0.000 0.000 0.269 108 D C 0.484 176.786 176.300 0.004 0.000 1.018 108 D CA 1.429 55.418 54.000 -0.019 0.000 0.956 108 D CB 0.543 41.331 40.800 -0.019 0.000 1.141 108 D HN 1.033 nan 8.370 nan 0.000 0.478 109 V N 1.470 121.399 119.914 0.025 0.000 3.765 109 V HA -0.168 3.952 4.120 0.000 0.000 0.447 109 V C -0.415 175.690 176.094 0.018 0.000 0.680 109 V CA 0.163 62.483 62.300 0.033 0.000 1.894 109 V CB -1.974 29.865 31.823 0.027 0.000 2.321 109 V HN 0.143 nan 8.190 nan 0.000 0.492 110 T N 3.817 118.384 114.554 0.021 0.000 2.875 110 T HA 0.805 5.155 4.350 0.000 0.000 0.284 110 T C 0.603 175.312 174.700 0.015 0.000 0.995 110 T CA 0.222 62.330 62.100 0.013 0.000 1.060 110 T CB 1.964 70.840 68.868 0.012 0.000 0.967 110 T HN 1.362 nan 8.240 nan 0.000 0.476 111 G N 0.591 109.398 108.800 0.012 0.000 2.687 111 G HA2 0.582 4.542 3.960 0.000 0.000 0.291 111 G HA3 0.582 4.542 3.960 0.000 0.000 0.291 111 G C -1.267 173.640 174.900 0.011 0.000 1.420 111 G CA -0.750 44.358 45.100 0.014 0.000 0.796 111 G HN 0.582 nan 8.290 nan 0.000 0.485 112 T N 1.340 115.901 114.554 0.012 0.000 2.770 112 T HA 0.499 4.849 4.350 0.000 0.000 0.297 112 T C 0.658 175.349 174.700 -0.015 0.000 0.997 112 T CA -0.264 61.837 62.100 0.001 0.000 0.949 112 T CB 0.836 69.711 68.868 0.011 0.000 0.941 112 T HN 0.982 nan 8.240 nan 0.000 0.457 113 S N 3.466 119.149 115.700 -0.027 0.000 2.563 113 S HA 0.114 4.584 4.470 0.000 0.000 0.294 113 S C 0.404 174.975 174.600 -0.049 0.000 1.279 113 S CA -0.862 57.314 58.200 -0.041 0.000 1.069 113 S CB -0.051 63.115 63.200 -0.055 0.000 0.828 113 S HN 0.629 nan 8.310 nan 0.000 0.497 114 K N 2.362 122.733 120.400 -0.049 0.000 2.402 114 K HA 0.425 4.745 4.320 0.000 0.000 0.265 114 K C 0.486 177.036 176.600 -0.082 0.000 0.978 114 K CA 0.199 56.454 56.287 -0.055 0.000 0.913 114 K CB -0.441 32.030 32.500 -0.048 0.000 0.954 114 K HN 0.785 nan 8.250 nan 0.000 0.511 115 G N 0.572 109.317 108.800 -0.093 0.000 2.502 115 G HA2 0.290 4.250 3.960 0.000 0.000 0.311 115 G HA3 0.290 4.250 3.960 0.000 0.000 0.311 115 G C -0.137 174.643 174.900 -0.201 0.000 1.270 115 G CA -0.876 44.142 45.100 -0.136 0.000 0.948 115 G HN 0.417 nan 8.290 nan 0.000 0.487 116 K N 1.672 121.900 120.400 -0.287 0.000 2.323 116 K HA 0.189 4.509 4.320 0.000 0.000 0.197 116 K C 1.730 177.731 176.600 -1.000 0.000 1.043 116 K CA 0.711 56.738 56.287 -0.433 0.000 0.997 116 K CB 1.054 33.362 32.500 -0.320 0.000 0.807 116 K HN 1.081 nan 8.250 nan 0.000 0.497 117 G N 0.780 109.053 108.800 -0.877 0.000 2.238 117 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 117 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 117 G C 0.722 175.198 174.900 -0.707 0.000 0.996 117 G CA 0.300 44.773 45.100 -1.045 0.000 0.632 117 G HN 0.404 nan 8.290 nan 0.000 0.503 118 F N -4.062 115.864 119.950 -0.039 0.000 1.660 118 F HA 0.410 4.937 4.527 0.000 0.000 0.330 118 F C 1.989 177.765 175.800 -0.041 0.000 1.169 118 F CA 1.070 59.052 58.000 -0.030 0.000 1.240 118 F CB -0.956 38.033 39.000 -0.018 0.000 1.856 118 F HN 1.665 nan 8.300 nan 0.000 0.202 119 A N 1.379 124.526 122.820 0.546 0.000 1.619 119 A HA 0.225 4.545 4.320 0.000 0.000 0.328 119 A C 2.146 179.832 177.584 0.170 0.000 1.894 119 A CA 2.532 54.688 52.037 0.198 0.000 1.077 119 A CB -2.384 16.580 19.000 -0.060 0.000 1.467 119 A HN 2.836 nan 8.150 nan 0.000 0.713 120 G N -2.528 106.328 108.800 0.094 0.000 2.705 120 G HA2 0.453 4.414 3.960 0.000 0.000 0.686 120 G HA3 0.453 4.414 3.960 0.000 0.000 0.686 120 G C 0.373 175.278 174.900 0.008 0.000 1.285 120 G CA 0.634 45.772 45.100 0.063 0.000 0.800 120 G HN 2.779 nan 8.290 nan 0.000 0.611 121 T N -1.061 113.484 114.554 -0.015 0.000 2.930 121 T HA 0.641 4.991 4.350 0.000 0.000 0.306 121 T C 1.327 176.032 174.700 0.008 0.000 1.045 121 T CA 0.958 62.960 62.100 -0.164 0.000 1.134 121 T CB 1.822 70.421 68.868 -0.447 0.000 0.961 121 T HN 2.328 nan 8.240 nan 0.000 0.545 122 V N 1.153 121.101 119.914 0.057 0.000 0.586 122 V HA -0.219 3.901 4.120 0.000 0.000 0.092 122 V C 2.077 178.207 176.094 0.060 0.000 1.842 122 V CA 1.110 63.495 62.300 0.142 0.000 3.405 122 V CB -1.829 30.074 31.823 0.134 0.000 0.694 122 V HN 1.001 nan 8.190 nan 0.000 0.717 123 K N 0.338 120.747 120.400 0.014 0.000 2.026 123 K HA -0.180 4.140 4.320 0.000 0.000 0.208 123 K C 2.037 178.560 176.600 -0.127 0.000 1.048 123 K CA 2.328 58.596 56.287 -0.031 0.000 0.929 123 K CB -0.066 32.423 32.500 -0.017 0.000 0.713 123 K HN 0.493 nan 8.250 nan 0.000 0.439 124 R N -1.139 119.230 120.500 -0.219 0.000 2.093 124 R HA -0.078 4.262 4.340 0.000 0.000 0.224 124 R C 0.756 176.620 176.300 -0.726 0.000 1.101 124 R CA 1.534 57.321 56.100 -0.521 0.000 0.979 124 R CB 0.006 29.943 30.300 -0.605 0.000 0.877 124 R HN 0.276 nan 8.270 nan 0.000 0.441 125 W N 0.101 121.314 121.300 -0.144 0.000 2.684 125 W HA 0.395 5.055 4.660 0.000 0.000 0.381 125 W C -0.532 176.053 176.519 0.111 0.000 0.975 125 W CA -0.531 56.759 57.345 -0.091 0.000 1.789 125 W CB 0.280 29.538 29.460 -0.338 0.000 1.161 125 W HN 0.117 nan 8.180 nan 0.000 0.564 126 N N 0.146 118.986 118.700 0.234 0.000 2.735 126 N HA -0.239 4.501 4.740 0.000 0.000 0.248 126 N C -0.134 175.613 175.510 0.395 0.000 1.083 126 N CA 0.008 53.206 53.050 0.246 0.000 0.703 126 N CB -1.633 36.968 38.487 0.189 0.000 1.005 126 N HN 0.177 nan 8.380 nan 0.000 0.550 127 F N 0.783 120.821 119.950 0.146 0.000 2.539 127 F HA 0.110 4.637 4.527 0.000 0.000 0.340 127 F C 1.591 177.440 175.800 0.082 0.000 1.185 127 F CA -0.466 57.603 58.000 0.116 0.000 1.333 127 F CB 0.490 39.567 39.000 0.128 0.000 1.152 127 F HN -0.078 nan 8.300 nan 0.000 0.602 128 R N 1.207 121.797 120.500 0.150 0.000 2.265 128 R HA 0.235 4.575 4.340 0.000 0.000 0.319 128 R C -0.404 175.952 176.300 0.093 0.000 1.006 128 R CA -0.572 55.580 56.100 0.086 0.000 0.880 128 R CB 1.266 31.573 30.300 0.012 0.000 1.077 128 R HN 0.570 nan 8.270 nan 0.000 0.454 129 T N 2.831 117.445 114.554 0.101 0.000 2.906 129 T HA -0.021 4.329 4.350 0.000 0.000 0.320 129 T C 0.715 175.453 174.700 0.064 0.000 1.088 129 T CA -0.184 61.978 62.100 0.103 0.000 1.120 129 T CB 0.599 69.531 68.868 0.107 0.000 1.000 129 T HN 0.416 nan 8.240 nan 0.000 0.550 130 Q N 0.719 120.550 119.800 0.052 0.000 2.247 130 Q HA 0.216 4.556 4.340 0.000 0.000 0.184 130 Q C -0.431 175.574 176.000 0.009 0.000 1.067 130 Q CA -0.852 54.954 55.803 0.005 0.000 1.115 130 Q CB 0.310 29.027 28.738 -0.034 0.000 1.147 130 Q HN 0.544 nan 8.270 nan 0.000 0.599 131 D N -0.466 119.923 120.400 -0.019 0.000 2.382 131 D HA 0.168 4.809 4.640 0.000 0.000 0.245 131 D C 0.110 176.417 176.300 0.011 0.000 1.120 131 D CA 0.186 54.194 54.000 0.014 0.000 0.890 131 D CB 1.188 42.000 40.800 0.019 0.000 1.201 131 D HN 0.594 nan 8.370 nan 0.000 0.433 132 A N 1.992 124.879 122.820 0.112 0.000 2.123 132 A HA 0.101 4.421 4.320 0.000 0.000 0.214 132 A C 1.186 178.877 177.584 0.179 0.000 1.152 132 A CA 0.918 53.091 52.037 0.226 0.000 0.728 132 A CB 0.199 19.310 19.000 0.185 0.000 0.814 132 A HN 0.512 nan 8.150 nan 0.000 0.464 133 T N -3.713 110.913 114.554 0.120 0.000 2.564 133 T HA 0.400 4.751 4.350 0.000 0.000 0.265 133 T C -0.425 174.338 174.700 0.104 0.000 0.908 133 T CA -0.004 62.142 62.100 0.078 0.000 1.166 133 T CB 0.294 69.184 68.868 0.037 0.000 1.497 133 T HN 0.317 nan 8.240 nan 0.000 0.484 134 H N -0.145 118.929 119.070 0.008 0.000 2.655 134 H HA -0.236 4.320 4.556 0.000 0.000 0.313 134 H C 1.129 176.450 175.328 -0.012 0.000 1.141 134 H CA 1.745 57.792 56.048 -0.002 0.000 1.138 134 H CB -1.506 28.253 29.762 -0.005 0.000 1.446 134 H HN 1.245 nan 8.280 nan 0.000 0.415 135 G N -0.342 108.491 108.800 0.056 0.000 2.254 135 G HA2 -0.318 3.642 3.960 0.000 0.000 0.225 135 G HA3 -0.318 3.642 3.960 0.000 0.000 0.225 135 G C 0.313 175.216 174.900 0.005 0.000 1.003 135 G CA 0.146 45.264 45.100 0.030 0.000 0.622 135 G HN 0.637 nan 8.290 nan 0.000 0.507 136 N N 1.350 120.039 118.700 -0.017 0.000 2.294 136 N HA 0.209 4.949 4.740 0.000 0.000 0.263 136 N C -0.448 175.007 175.510 -0.091 0.000 1.281 136 N CA 1.282 54.271 53.050 -0.102 0.000 0.846 136 N CB 0.223 38.569 38.487 -0.236 0.000 1.061 136 N HN 0.248 nan 8.380 nan 0.000 0.478 137 S N 5.110 120.769 115.700 -0.069 0.000 2.516 137 S HA 0.330 4.800 4.470 0.000 0.000 0.268 137 S C 0.777 175.388 174.600 0.020 0.000 1.251 137 S CA -0.627 57.573 58.200 -0.001 0.000 1.153 137 S CB 0.158 63.361 63.200 0.005 0.000 1.009 137 S HN 0.680 nan 8.310 nan 0.000 0.479 138 L N 0.902 122.192 121.223 0.112 0.000 4.351 138 L HA -0.183 4.157 4.340 0.000 0.000 0.410 138 L C -0.277 176.686 176.870 0.154 0.000 1.150 138 L CA 0.316 55.256 54.840 0.167 0.000 0.961 138 L CB -2.009 40.103 42.059 0.088 0.000 2.130 138 L HN 0.566 nan 8.230 nan 0.000 0.787 139 S N -1.301 114.423 115.700 0.041 0.000 2.312 139 S HA 0.426 4.896 4.470 0.000 0.000 0.173 139 S C 0.437 174.967 174.600 -0.116 0.000 1.488 139 S CA -0.818 57.387 58.200 0.008 0.000 1.239 139 S CB 0.413 63.591 63.200 -0.037 0.000 1.215 139 S HN 0.300 nan 8.310 nan 0.000 0.438 140 H N 1.615 120.710 119.070 0.043 0.000 2.311 140 H HA 0.245 4.801 4.556 0.000 0.000 0.289 140 H C 1.340 176.706 175.328 0.062 0.000 1.022 140 H CA -0.155 55.922 56.048 0.048 0.000 1.416 140 H CB 0.280 30.067 29.762 0.041 0.000 1.480 140 H HN 0.275 nan 8.280 nan 0.000 0.609 141 R N 2.100 122.735 120.500 0.224 0.000 2.299 141 R HA 0.059 4.399 4.340 0.000 0.000 0.197 141 R C 1.010 177.403 176.300 0.155 0.000 0.971 141 R CA 0.103 56.299 56.100 0.159 0.000 1.030 141 R CB 0.036 30.407 30.300 0.117 0.000 0.932 141 R HN 0.103 nan 8.270 nan 0.000 0.477 142 V N 0.421 120.421 119.914 0.142 0.000 3.367 142 V HA -0.014 4.106 4.120 0.000 0.000 0.304 142 V C -1.472 174.725 176.094 0.171 0.000 1.131 142 V CA -0.819 61.559 62.300 0.130 0.000 1.233 142 V CB 0.348 32.230 31.823 0.099 0.000 1.021 142 V HN 0.024 nan 8.190 nan 0.000 0.497 143 P HA 0.232 nan 4.420 nan 0.000 0.228 143 P C 0.819 178.220 177.300 0.169 0.000 1.166 143 P CA 0.926 64.199 63.100 0.288 0.000 0.812 143 P CB -0.313 31.552 31.700 0.275 0.000 0.857 144 G N 0.943 109.805 108.800 0.103 0.000 2.427 144 G HA2 -0.051 3.909 3.960 0.000 0.000 0.189 144 G HA3 -0.051 3.909 3.960 0.000 0.000 0.189 144 G C -0.075 174.846 174.900 0.034 0.000 0.418 144 G CA 0.407 45.538 45.100 0.053 0.000 0.950 144 G HN 0.540 nan 8.290 nan 0.000 0.372 145 S N 0.387 116.106 115.700 0.031 0.000 2.881 145 S HA -0.128 4.342 4.470 0.000 0.000 0.852 145 S C 0.918 175.537 174.600 0.032 0.000 0.877 145 S CA 0.967 59.179 58.200 0.019 0.000 1.464 145 S CB -1.015 62.186 63.200 0.001 0.000 1.049 145 S HN 2.189 nan 8.310 nan 0.000 0.322 146 I N 2.106 122.694 120.570 0.031 0.000 4.338 146 I HA 0.620 4.790 4.170 0.000 0.000 0.329 146 I C 0.784 176.920 176.117 0.032 0.000 1.378 146 I CA 0.189 61.514 61.300 0.043 0.000 1.170 146 I CB 0.596 38.620 38.000 0.040 0.000 1.206 146 I HN 0.716 nan 8.210 nan 0.000 0.432 147 G N 0.626 109.435 108.800 0.015 0.000 2.721 147 G HA2 0.537 4.497 3.960 0.000 0.000 0.296 147 G HA3 0.537 4.497 3.960 0.000 0.000 0.296 147 G C -1.016 173.889 174.900 0.008 0.000 1.383 147 G CA -0.149 44.949 45.100 -0.003 0.000 0.788 147 G HN 0.060 nan 8.290 nan 0.000 0.500 148 Q N -0.736 119.062 119.800 -0.003 0.000 2.674 148 Q HA 0.431 4.771 4.340 0.000 0.000 0.357 148 Q C 0.610 176.602 176.000 -0.012 0.000 1.089 148 Q CA 0.039 55.848 55.803 0.009 0.000 0.577 148 Q CB 0.143 28.901 28.738 0.034 0.000 4.433 148 Q HN 0.520 nan 8.270 nan 0.000 0.364 149 N N -1.701 116.988 118.700 -0.019 0.000 3.574 149 N HA 0.014 4.754 4.740 0.000 0.000 0.340 149 N C 0.134 175.624 175.510 -0.033 0.000 1.650 149 N CA 0.165 53.201 53.050 -0.023 0.000 0.762 149 N CB 0.048 38.527 38.487 -0.012 0.000 2.206 149 N HN 0.245 nan 8.380 nan 0.000 0.621 150 Q N -0.023 119.761 119.800 -0.026 0.000 2.268 150 Q HA -0.186 4.154 4.340 0.000 0.000 0.213 150 Q C 0.943 176.925 176.000 -0.030 0.000 0.995 150 Q CA 2.731 58.518 55.803 -0.027 0.000 0.901 150 Q CB -0.578 28.149 28.738 -0.018 0.000 0.921 150 Q HN 0.591 nan 8.270 nan 0.000 0.421 151 T N 0.831 115.371 114.554 -0.023 0.000 2.590 151 T HA -0.044 4.306 4.350 0.000 0.000 0.257 151 T C -0.943 173.735 174.700 -0.035 0.000 1.080 151 T CA 1.540 63.630 62.100 -0.016 0.000 1.180 151 T CB -0.829 68.040 68.868 0.003 0.000 0.865 151 T HN 0.384 nan 8.240 nan 0.000 0.403 152 P HA 0.138 nan 4.420 nan 0.000 0.223 152 P C 0.959 178.165 177.300 -0.157 0.000 1.151 152 P CA 1.049 64.073 63.100 -0.127 0.000 0.787 152 P CB -0.424 31.121 31.700 -0.258 0.000 0.788 153 G N 0.408 109.137 108.800 -0.118 0.000 2.337 153 G HA2 -0.301 3.659 3.960 0.000 0.000 0.290 153 G HA3 -0.301 3.659 3.960 0.000 0.000 0.290 153 G C 0.135 174.959 174.900 -0.127 0.000 1.003 153 G CA 1.158 46.200 45.100 -0.098 0.000 0.825 153 G HN 0.612 nan 8.290 nan 0.000 0.509 154 K N -3.019 117.260 120.400 -0.202 0.000 2.614 154 K HA 0.677 4.997 4.320 0.000 0.000 0.293 154 K C -1.188 175.225 176.600 -0.312 0.000 1.045 154 K CA -1.101 55.058 56.287 -0.213 0.000 0.880 154 K CB 1.149 33.524 32.500 -0.209 0.000 1.552 154 K HN 0.240 nan 8.250 nan 0.000 0.404 155 V N 1.547 121.317 119.914 -0.240 0.000 2.483 155 V HA 0.424 4.544 4.120 0.000 0.000 0.295 155 V C -0.538 175.430 176.094 -0.210 0.000 1.035 155 V CA -0.735 61.432 62.300 -0.221 0.000 0.896 155 V CB 0.721 32.496 31.823 -0.080 0.000 0.986 155 V HN 0.542 nan 8.190 nan 0.000 0.447 156 F N 2.352 122.292 119.950 -0.017 0.000 2.459 156 F HA 0.320 4.847 4.527 0.000 0.000 0.346 156 F C 1.058 176.844 175.800 -0.023 0.000 1.128 156 F CA -0.378 57.610 58.000 -0.020 0.000 1.268 156 F CB 0.392 39.377 39.000 -0.025 0.000 1.161 156 F HN 0.345 nan 8.300 nan 0.000 0.583 157 K N 0.960 121.469 120.400 0.182 0.000 2.485 157 K HA 0.301 4.621 4.320 0.000 0.000 0.277 157 K C 0.981 177.622 176.600 0.069 0.000 0.990 157 K CA 0.941 57.282 56.287 0.091 0.000 0.994 157 K CB 0.074 32.615 32.500 0.068 0.000 0.906 157 K HN 0.917 nan 8.250 nan 0.000 0.488 158 G N 1.440 110.255 108.800 0.025 0.000 2.195 158 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 158 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 158 G C 0.062 174.910 174.900 -0.087 0.000 0.984 158 G CA -0.338 44.748 45.100 -0.025 0.000 0.633 158 G HN 0.478 nan 8.290 nan 0.000 0.525 159 K N 1.728 122.107 120.400 -0.035 0.000 2.511 159 K HA 0.016 4.336 4.320 0.000 0.000 0.277 159 K C 0.743 177.215 176.600 -0.214 0.000 1.025 159 K CA 0.587 56.835 56.287 -0.065 0.000 1.112 159 K CB 0.155 32.659 32.500 0.006 0.000 0.859 159 K HN 0.484 nan 8.250 nan 0.000 0.485 160 K N 4.616 124.776 120.400 -0.399 0.000 2.412 160 K HA 0.108 4.428 4.320 0.000 0.000 0.284 160 K C 0.355 176.664 176.600 -0.485 0.000 1.046 160 K CA 0.426 56.150 56.287 -0.940 0.000 0.999 160 K CB 0.470 32.131 32.500 -1.398 0.000 0.941 160 K HN 0.447 nan 8.250 nan 0.000 0.474 161 M N 1.187 120.658 119.600 -0.215 0.000 2.622 161 M HA 0.308 4.788 4.480 0.000 0.000 0.276 161 M C -0.886 175.526 176.300 0.186 0.000 1.265 161 M CA -0.894 54.414 55.300 0.013 0.000 0.850 161 M CB 2.251 34.872 32.600 0.036 0.000 1.720 161 M HN 0.666 nan 8.290 nan 0.000 0.465 162 A N 0.889 123.774 122.820 0.109 0.000 2.498 162 A HA 0.651 4.971 4.320 0.000 0.000 0.239 162 A C 0.270 177.924 177.584 0.117 0.000 1.068 162 A CA 0.732 52.833 52.037 0.107 0.000 0.766 162 A CB -0.310 18.738 19.000 0.080 0.000 1.003 162 A HN 0.973 nan 8.150 nan 0.000 0.497 163 G N 0.226 109.084 108.800 0.097 0.000 2.368 163 G HA2 0.505 4.465 3.960 0.000 0.000 0.293 163 G HA3 0.505 4.465 3.960 0.000 0.000 0.293 163 G C -0.784 174.133 174.900 0.029 0.000 1.467 163 G CA -0.348 44.801 45.100 0.082 0.000 0.804 163 G HN 1.148 nan 8.290 nan 0.000 0.535 164 Q N -0.103 119.707 119.800 0.016 0.000 2.348 164 Q HA 0.304 4.645 4.340 0.000 0.000 0.331 164 Q C 0.025 175.953 176.000 -0.120 0.000 1.099 164 Q CA 0.747 56.521 55.803 -0.049 0.000 1.021 164 Q CB 0.326 29.042 28.738 -0.037 0.000 1.166 164 Q HN 0.591 nan 8.270 nan 0.000 0.393 165 M N 4.560 124.034 119.600 -0.210 0.000 2.190 165 M HA 0.557 5.037 4.480 0.000 0.000 0.312 165 M C -0.131 176.036 176.300 -0.221 0.000 0.990 165 M CA 0.631 55.790 55.300 -0.235 0.000 0.927 165 M CB 1.049 33.489 32.600 -0.267 0.000 1.571 165 M HN 0.963 nan 8.290 nan 0.000 0.427 166 G N 4.088 112.781 108.800 -0.178 0.000 2.796 166 G HA2 -0.288 3.672 3.960 0.000 0.000 0.226 166 G HA3 -0.288 3.672 3.960 0.000 0.000 0.226 166 G C -0.160 174.670 174.900 -0.116 0.000 1.381 166 G CA 0.175 45.190 45.100 -0.142 0.000 0.867 166 G HN 1.304 nan 8.290 nan 0.000 0.552 167 N N -1.030 117.616 118.700 -0.090 0.000 2.815 167 N HA -0.150 4.590 4.740 0.000 0.000 0.249 167 N C 0.384 175.864 175.510 -0.050 0.000 1.114 167 N CA 2.830 55.841 53.050 -0.066 0.000 0.717 167 N CB -1.210 37.234 38.487 -0.072 0.000 1.074 167 N HN 1.248 nan 8.380 nan 0.000 0.555 168 E N -1.657 118.513 120.200 -0.049 0.000 2.447 168 E HA 0.450 4.801 4.350 0.000 0.000 0.251 168 E C 0.752 177.337 176.600 -0.025 0.000 0.910 168 E CA -1.048 55.331 56.400 -0.036 0.000 0.841 168 E CB 1.186 30.861 29.700 -0.042 0.000 1.403 168 E HN 0.148 nan 8.360 nan 0.000 0.400 169 R N 0.019 120.509 120.500 -0.018 0.000 2.088 169 R HA 0.092 4.432 4.340 0.000 0.000 0.195 169 R C 0.053 176.346 176.300 -0.012 0.000 1.137 169 R CA 1.190 57.285 56.100 -0.008 0.000 1.057 169 R CB -0.400 29.896 30.300 -0.006 0.000 0.748 169 R HN 0.608 nan 8.270 nan 0.000 0.511 170 V N 0.823 120.729 119.914 -0.012 0.000 3.419 170 V HA -0.179 3.941 4.120 0.000 0.000 0.488 170 V C -0.679 175.410 176.094 -0.008 0.000 0.682 170 V CA 0.808 63.100 62.300 -0.013 0.000 2.031 170 V CB -1.432 30.378 31.823 -0.022 0.000 2.473 170 V HN 0.929 nan 8.190 nan 0.000 0.503 171 T N 3.665 118.215 114.554 -0.007 0.000 2.938 171 T HA 0.843 5.193 4.350 0.000 0.000 0.285 171 T C 0.561 175.257 174.700 -0.006 0.000 1.028 171 T CA 0.119 62.216 62.100 -0.004 0.000 1.005 171 T CB 1.951 70.818 68.868 -0.003 0.000 1.157 171 T HN 1.375 nan 8.240 nan 0.000 0.550 172 V N 0.060 119.972 119.914 -0.004 0.000 2.854 172 V HA 0.395 4.515 4.120 0.000 0.000 0.236 172 V C 0.457 176.546 176.094 -0.008 0.000 1.157 172 V CA 0.472 62.768 62.300 -0.006 0.000 1.187 172 V CB -0.845 30.974 31.823 -0.006 0.000 0.949 172 V HN 1.111 nan 8.190 nan 0.000 0.488 173 Q N -0.715 119.079 119.800 -0.009 0.000 2.934 173 Q HA -0.126 4.214 4.340 0.000 0.000 0.027 173 Q C 0.314 176.305 176.000 -0.014 0.000 1.621 173 Q CA 0.324 56.119 55.803 -0.013 0.000 0.227 173 Q CB -0.723 28.008 28.738 -0.011 0.000 2.499 173 Q HN 0.626 nan 8.270 nan 0.000 0.316 174 S N 0.149 115.838 115.700 -0.018 0.000 2.970 174 S HA -0.247 4.223 4.470 0.000 0.000 0.626 174 S C -0.234 174.354 174.600 -0.019 0.000 3.107 174 S CA 1.503 59.691 58.200 -0.020 0.000 3.861 174 S CB -0.432 62.760 63.200 -0.014 0.000 0.359 174 S HN 1.570 nan 8.310 nan 0.000 1.476 175 L N 0.164 121.378 121.223 -0.015 0.000 1.376 175 L HA -0.074 4.266 4.340 0.000 0.000 0.644 175 L C -0.975 175.889 176.870 -0.011 0.000 1.029 175 L CA 0.142 54.976 54.840 -0.011 0.000 1.347 175 L CB -1.317 40.738 42.059 -0.008 0.000 2.198 175 L HN 0.835 nan 8.230 nan 0.000 1.048 176 D N 1.610 122.004 120.400 -0.009 0.000 2.487 176 D HA 0.286 4.926 4.640 0.000 0.000 0.243 176 D C 0.506 176.807 176.300 0.002 0.000 1.154 176 D CA 0.056 54.053 54.000 -0.006 0.000 0.876 176 D CB 0.810 41.606 40.800 -0.006 0.000 1.161 176 D HN 0.293 nan 8.370 nan 0.000 0.478 177 V N 1.334 121.252 119.914 0.007 0.000 2.446 177 V HA 0.036 4.156 4.120 0.000 0.000 0.276 177 V C 0.897 177.002 176.094 0.018 0.000 1.030 177 V CA -0.373 61.943 62.300 0.027 0.000 1.033 177 V CB 1.011 32.862 31.823 0.048 0.000 0.993 177 V HN 0.437 nan 8.190 nan 0.000 0.477 178 V N 4.293 124.216 119.914 0.014 0.000 2.725 178 V HA 0.258 4.378 4.120 0.000 0.000 0.247 178 V C 1.093 177.191 176.094 0.008 0.000 1.058 178 V CA 1.386 63.689 62.300 0.005 0.000 1.080 178 V CB -0.395 31.424 31.823 -0.007 0.000 0.713 178 V HN 1.042 nan 8.190 nan 0.000 0.465 179 R N -1.020 119.488 120.500 0.013 0.000 2.664 179 R HA 0.531 4.871 4.340 0.000 0.000 0.260 179 R C -2.324 173.984 176.300 0.013 0.000 1.062 179 R CA -0.353 55.753 56.100 0.010 0.000 0.902 179 R CB 2.336 32.635 30.300 -0.001 0.000 1.258 179 R HN -0.020 nan 8.270 nan 0.000 0.465 180 V N 2.379 122.299 119.914 0.010 0.000 2.680 180 V HA 0.519 4.639 4.120 0.000 0.000 0.309 180 V C -1.118 174.964 176.094 -0.020 0.000 1.052 180 V CA -0.519 61.778 62.300 -0.005 0.000 0.908 180 V CB 1.940 33.770 31.823 0.013 0.000 1.001 180 V HN 0.786 nan 8.190 nan 0.000 0.431 181 D N 2.379 122.755 120.400 -0.040 0.000 2.333 181 D HA 0.574 5.214 4.640 0.000 0.000 0.225 181 D C -0.009 176.260 176.300 -0.052 0.000 1.345 181 D CA 0.083 54.061 54.000 -0.037 0.000 0.971 181 D CB 1.531 42.315 40.800 -0.028 0.000 1.451 181 D HN 0.731 nan 8.370 nan 0.000 0.561 182 A N 2.869 125.656 122.820 -0.054 0.000 2.523 182 A HA 0.469 4.789 4.320 0.000 0.000 0.251 182 A C 0.667 178.224 177.584 -0.044 0.000 1.706 182 A CA 0.853 52.854 52.037 -0.060 0.000 0.847 182 A CB -0.259 18.704 19.000 -0.060 0.000 1.571 182 A HN 0.686 nan 8.150 nan 0.000 0.625 183 E N -2.208 117.968 120.200 -0.040 0.000 2.808 183 E HA -0.299 4.051 4.350 0.000 0.000 0.263 183 E C 0.552 177.134 176.600 -0.030 0.000 1.151 183 E CA 1.696 58.077 56.400 -0.030 0.000 0.750 183 E CB -1.172 28.514 29.700 -0.023 0.000 1.357 183 E HN 0.609 nan 8.360 nan 0.000 0.439 184 R N -0.653 119.825 120.500 -0.037 0.000 2.230 184 R HA 0.023 4.363 4.340 0.000 0.000 0.165 184 R C -0.914 175.359 176.300 -0.045 0.000 0.665 184 R CA 0.263 56.342 56.100 -0.035 0.000 1.065 184 R CB 0.256 30.539 30.300 -0.029 0.000 1.439 184 R HN 0.160 nan 8.270 nan 0.000 0.460 185 N N 0.853 119.519 118.700 -0.057 0.000 2.671 185 N HA -0.221 4.519 4.740 0.000 0.000 0.261 185 N C -1.539 173.924 175.510 -0.077 0.000 1.053 185 N CA 1.030 54.035 53.050 -0.075 0.000 0.732 185 N CB -0.843 37.602 38.487 -0.069 0.000 0.887 185 N HN 0.135 nan 8.380 nan 0.000 0.546 186 L N 0.692 121.868 121.223 -0.079 0.000 2.436 186 L HA 0.691 5.031 4.340 0.000 0.000 0.268 186 L C -1.047 175.782 176.870 -0.068 0.000 0.974 186 L CA -0.800 54.002 54.840 -0.064 0.000 0.826 186 L CB 1.897 43.929 42.059 -0.045 0.000 1.291 186 L HN 0.252 nan 8.230 nan 0.000 0.406 187 L N 5.110 126.300 121.223 -0.056 0.000 2.406 187 L HA 0.616 4.957 4.340 0.000 0.000 0.272 187 L C -1.729 175.135 176.870 -0.010 0.000 0.980 187 L CA -0.185 54.636 54.840 -0.031 0.000 0.831 187 L CB 1.706 43.742 42.059 -0.037 0.000 1.253 187 L HN 0.467 nan 8.230 nan 0.000 0.406 188 L N 6.451 127.675 121.223 0.002 0.000 2.276 188 L HA 0.644 4.984 4.340 0.000 0.000 0.286 188 L C -0.342 176.534 176.870 0.009 0.000 1.024 188 L CA -0.914 53.924 54.840 -0.003 0.000 0.826 188 L CB 1.615 43.668 42.059 -0.011 0.000 1.211 188 L HN 0.526 nan 8.230 nan 0.000 0.422 189 V N 0.569 120.487 119.914 0.007 0.000 2.881 189 V HA 0.463 4.583 4.120 0.000 0.000 0.316 189 V C 0.361 176.452 176.094 -0.005 0.000 1.070 189 V CA -1.228 61.078 62.300 0.010 0.000 0.976 189 V CB 1.762 33.596 31.823 0.019 0.000 1.038 189 V HN 0.590 nan 8.190 nan 0.000 0.446 190 K N 2.785 123.181 120.400 -0.006 0.000 2.597 190 K HA 0.262 4.582 4.320 0.000 0.000 0.228 190 K C 0.763 177.353 176.600 -0.016 0.000 1.138 190 K CA 0.999 57.278 56.287 -0.014 0.000 1.185 190 K CB -1.467 31.027 32.500 -0.011 0.000 1.195 190 K HN 1.693 nan 8.250 nan 0.000 0.237 191 G N 1.446 110.234 108.800 -0.021 0.000 3.074 191 G HA2 0.116 4.076 3.960 0.000 0.000 0.339 191 G HA3 0.116 4.076 3.960 0.000 0.000 0.339 191 G C -0.070 174.819 174.900 -0.018 0.000 0.185 191 G CA 0.193 45.279 45.100 -0.023 0.000 1.253 191 G HN 1.547 nan 8.290 nan 0.000 0.552 192 A N -0.101 122.709 122.820 -0.017 0.000 3.344 192 A HA 0.444 4.765 4.320 0.000 0.000 0.301 192 A C 0.493 178.069 177.584 -0.013 0.000 1.145 192 A CA 0.503 52.530 52.037 -0.016 0.000 0.709 192 A CB -1.666 17.324 19.000 -0.017 0.000 1.472 192 A HN 2.737 nan 8.150 nan 0.000 0.370 193 V N -0.250 119.657 119.914 -0.012 0.000 2.960 193 V HA 1.037 5.157 4.120 0.000 0.000 0.315 193 V C -2.193 173.893 176.094 -0.013 0.000 1.087 193 V CA -1.877 60.417 62.300 -0.010 0.000 0.982 193 V CB 1.838 33.658 31.823 -0.004 0.000 1.039 193 V HN 0.779 nan 8.190 nan 0.000 0.437 194 P HA 0.589 nan 4.420 nan 0.000 0.274 194 P C 0.223 177.515 177.300 -0.014 0.000 1.237 194 P CA 1.084 64.174 63.100 -0.017 0.000 0.793 194 P CB 0.919 32.609 31.700 -0.017 0.000 0.977 195 G N -0.497 108.292 108.800 -0.018 0.000 2.619 195 G HA2 0.291 4.251 3.960 0.000 0.000 0.686 195 G HA3 0.291 4.251 3.960 0.000 0.000 0.686 195 G C -0.499 174.392 174.900 -0.015 0.000 1.256 195 G CA -0.381 44.711 45.100 -0.014 0.000 0.826 195 G HN 0.607 nan 8.290 nan 0.000 0.619 196 A N 0.155 122.967 122.820 -0.013 0.000 2.280 196 A HA 0.827 5.147 4.320 0.000 0.000 0.268 196 A C 1.162 178.740 177.584 -0.009 0.000 1.111 196 A CA 0.863 52.892 52.037 -0.013 0.000 0.814 196 A CB 0.030 19.023 19.000 -0.012 0.000 1.093 196 A HN 1.937 nan 8.150 nan 0.000 0.498 197 T N 0.436 114.984 114.554 -0.010 0.000 2.902 197 T HA 0.433 4.783 4.350 0.000 0.000 0.301 197 T C 1.311 176.008 174.700 -0.005 0.000 1.012 197 T CA 1.077 63.172 62.100 -0.009 0.000 1.151 197 T CB 0.532 69.394 68.868 -0.010 0.000 0.946 197 T HN 2.074 nan 8.240 nan 0.000 0.542 198 G N 2.525 111.322 108.800 -0.005 0.000 2.157 198 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 198 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 198 G C 0.318 175.223 174.900 0.008 0.000 0.979 198 G CA 0.064 45.164 45.100 -0.001 0.000 0.650 198 G HN 1.134 nan 8.290 nan 0.000 0.529 199 S N -0.143 115.562 115.700 0.008 0.000 2.669 199 S HA 0.620 5.090 4.470 0.000 0.000 0.270 199 S C -0.235 174.379 174.600 0.024 0.000 1.225 199 S CA -0.680 57.533 58.200 0.021 0.000 0.991 199 S CB 1.825 65.036 63.200 0.017 0.000 0.987 199 S HN 0.129 nan 8.310 nan 0.000 0.552 200 D N 0.398 120.829 120.400 0.053 0.000 2.414 200 D HA 0.441 5.081 4.640 0.000 0.000 0.242 200 D C -0.778 175.532 176.300 0.016 0.000 1.129 200 D CA 0.094 54.127 54.000 0.054 0.000 0.885 200 D CB 0.560 41.466 40.800 0.176 0.000 1.198 200 D HN 0.264 nan 8.370 nan 0.000 0.437 201 L N 2.932 124.128 121.223 -0.045 0.000 2.410 201 L HA 0.468 4.808 4.340 0.000 0.000 0.270 201 L C -0.691 176.130 176.870 -0.082 0.000 0.983 201 L CA -0.517 54.297 54.840 -0.042 0.000 0.822 201 L CB 1.749 43.787 42.059 -0.034 0.000 1.285 201 L HN 0.322 nan 8.230 nan 0.000 0.409 202 I N 4.647 125.200 120.570 -0.029 0.000 2.354 202 I HA 0.392 4.562 4.170 0.000 0.000 0.286 202 I C -0.608 175.555 176.117 0.077 0.000 1.007 202 I CA -0.775 60.524 61.300 -0.000 0.000 1.167 202 I CB 1.850 39.849 38.000 -0.003 0.000 1.320 202 I HN 0.265 nan 8.210 nan 0.000 0.458 203 V N 8.007 128.010 119.914 0.148 0.000 2.409 203 V HA 0.477 4.597 4.120 0.000 0.000 0.291 203 V C -0.412 175.863 176.094 0.302 0.000 1.020 203 V CA -0.275 62.150 62.300 0.208 0.000 0.848 203 V CB 1.499 33.482 31.823 0.267 0.000 0.990 203 V HN 0.678 nan 8.190 nan 0.000 0.430 204 K N 7.415 127.903 120.400 0.147 0.000 2.238 204 K HA 0.648 4.968 4.320 0.000 0.000 0.239 204 K C -2.742 173.744 176.600 -0.189 0.000 0.987 204 K CA -2.050 54.269 56.287 0.053 0.000 0.857 204 K CB 1.708 34.273 32.500 0.108 0.000 1.154 204 K HN 0.433 nan 8.250 nan 0.000 0.439 205 P HA 0.043 nan 4.420 nan 0.000 0.275 205 P C -0.849 176.359 177.300 -0.153 0.000 1.228 205 P CA -0.291 62.614 63.100 -0.324 0.000 0.786 205 P CB 0.728 32.230 31.700 -0.330 0.000 0.927 206 A N 2.470 125.215 122.820 -0.125 0.000 2.507 206 A HA 0.147 4.467 4.320 0.000 0.000 0.235 206 A C 1.275 178.826 177.584 -0.056 0.000 1.070 206 A CA 0.322 52.316 52.037 -0.071 0.000 0.768 206 A CB -0.285 18.680 19.000 -0.058 0.000 1.011 206 A HN 0.522 nan 8.150 nan 0.000 0.502 207 V N -0.671 119.221 119.914 -0.036 0.000 3.661 207 V HA 0.269 4.389 4.120 0.000 0.000 0.271 207 V C 0.553 176.634 176.094 -0.021 0.000 1.315 207 V CA 0.530 62.814 62.300 -0.026 0.000 1.072 207 V CB -0.661 31.151 31.823 -0.017 0.000 0.830 207 V HN 0.699 nan 8.190 nan 0.000 0.443 208 K N 1.145 121.532 120.400 -0.022 0.000 2.168 208 K HA 0.783 5.103 4.320 0.000 0.000 0.239 208 K C 0.638 177.226 176.600 -0.019 0.000 0.999 208 K CA -0.115 56.161 56.287 -0.017 0.000 0.900 208 K CB 1.670 34.162 32.500 -0.014 0.000 1.111 208 K HN 0.368 nan 8.250 nan 0.000 0.452 209 A N 0.000 122.811 122.820 -0.015 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 209 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486