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 3gpq_1_D DATA FIRST_RESID 2 DATA SEQUENCE PSYRVKRMDI AKNDEECVVN AANPRGLPGD GVCKAVYKKW PESFKNSATP DATA SEQUENCE VGTAKTVMCG TYPVIHAVGP NFSNXSEXEG DRELAAAYRE VAKEVTRLGV DATA SEQUENCE NSVAIPLLST GVYSGGKDRL TQSLNHLFTA MDSTXXDVVI YCRDKEWEKK DATA SEQUENCE IS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.176 177.300 -0.207 0.000 1.155 2 P CA 0.000 63.017 63.100 -0.139 0.000 0.800 2 P CB 0.000 31.581 31.700 -0.198 0.000 0.726 3 S N 1.261 116.838 115.700 -0.204 0.000 2.601 3 S HA 0.703 5.173 4.470 0.000 0.000 0.271 3 S C -0.932 173.485 174.600 -0.305 0.000 1.305 3 S CA -0.173 57.946 58.200 -0.135 0.000 1.022 3 S CB 0.386 63.554 63.200 -0.052 0.000 0.940 3 S HN 0.316 nan 8.310 nan 0.000 0.525 4 Y N 1.036 121.362 120.300 0.044 0.000 2.425 4 Y HA 0.619 5.169 4.550 0.000 0.000 0.344 4 Y C 0.622 176.552 175.900 0.049 0.000 0.969 4 Y CA -0.879 57.264 58.100 0.073 0.000 1.052 4 Y CB 2.008 40.559 38.460 0.153 0.000 1.215 4 Y HN 0.636 nan 8.280 nan 0.000 0.451 5 R N 1.186 121.791 120.500 0.175 0.000 2.808 5 R HA 0.808 5.148 4.340 0.000 0.000 0.272 5 R C -1.852 174.474 176.300 0.044 0.000 0.995 5 R CA -1.332 54.818 56.100 0.083 0.000 0.917 5 R CB 3.004 33.320 30.300 0.026 0.000 1.217 5 R HN 0.441 nan 8.270 nan 0.000 0.471 6 V N 1.885 121.796 119.914 -0.005 0.000 2.638 6 V HA 0.486 4.606 4.120 0.000 0.000 0.306 6 V C -1.298 174.720 176.094 -0.127 0.000 1.052 6 V CA -0.592 61.671 62.300 -0.062 0.000 0.885 6 V CB 1.884 33.711 31.823 0.007 0.000 0.999 6 V HN 0.609 nan 8.190 nan 0.000 0.424 7 K N 5.097 125.329 120.400 -0.279 0.000 2.318 7 K HA 0.551 4.871 4.320 0.000 0.000 0.249 7 K C -0.854 175.662 176.600 -0.140 0.000 0.942 7 K CA -0.896 55.248 56.287 -0.239 0.000 0.808 7 K CB 2.802 35.094 32.500 -0.346 0.000 1.189 7 K HN 0.563 nan 8.250 nan 0.000 0.428 8 R N 3.846 124.332 120.500 -0.023 0.000 2.666 8 R HA 0.264 4.605 4.340 0.000 0.000 0.275 8 R C -0.779 175.565 176.300 0.073 0.000 1.266 8 R CA -0.038 56.084 56.100 0.037 0.000 1.401 8 R CB 0.019 30.342 30.300 0.039 0.000 1.145 8 R HN 0.719 nan 8.270 nan 0.000 0.581 9 M N -0.909 118.777 119.600 0.144 0.000 2.833 9 M HA 0.354 4.834 4.480 0.000 0.000 0.270 9 M C -1.450 174.982 176.300 0.220 0.000 1.209 9 M CA -1.157 54.245 55.300 0.170 0.000 0.826 9 M CB 1.254 33.961 32.600 0.179 0.000 1.657 9 M HN -0.058 nan 8.290 nan 0.000 0.492 10 D N 1.508 121.984 120.400 0.126 0.000 2.487 10 D HA 0.082 4.722 4.640 0.000 0.000 0.243 10 D C 0.558 176.892 176.300 0.057 0.000 1.154 10 D CA 0.296 54.343 54.000 0.078 0.000 0.876 10 D CB 0.925 41.739 40.800 0.023 0.000 1.161 10 D HN 0.758 nan 8.370 nan 0.000 0.478 11 I N 3.553 124.128 120.570 0.007 0.000 2.493 11 I HA -0.209 3.961 4.170 0.000 0.000 0.254 11 I C 1.799 177.884 176.117 -0.054 0.000 1.160 11 I CA 0.891 62.056 61.300 -0.225 0.000 1.445 11 I CB 0.111 38.027 38.000 -0.139 0.000 1.086 11 I HN 0.498 nan 8.210 nan 0.000 0.433 12 A N 0.259 123.091 122.820 0.019 0.000 2.125 12 A HA -0.173 4.147 4.320 0.000 0.000 0.219 12 A C 2.012 179.511 177.584 -0.141 0.000 1.156 12 A CA 1.199 53.181 52.037 -0.092 0.000 0.671 12 A CB -0.355 18.517 19.000 -0.213 0.000 0.794 12 A HN 0.443 nan 8.150 nan 0.000 0.459 13 K N 0.256 120.624 120.400 -0.055 0.000 2.440 13 K HA 0.052 4.372 4.320 0.000 0.000 0.206 13 K C 0.081 176.700 176.600 0.033 0.000 1.025 13 K CA -0.039 56.233 56.287 -0.026 0.000 1.135 13 K CB -0.019 32.479 32.500 -0.004 0.000 0.856 13 K HN 0.746 nan 8.250 nan 0.000 0.502 14 N N 0.333 119.033 118.700 -0.000 0.000 2.344 14 N HA -0.129 4.612 4.740 0.000 0.000 0.236 14 N C -0.057 175.536 175.510 0.139 0.000 1.279 14 N CA 0.371 53.432 53.050 0.018 0.000 0.882 14 N CB 0.628 38.982 38.487 -0.223 0.000 1.110 14 N HN -0.147 nan 8.380 nan 0.000 0.436 15 D N -1.011 119.510 120.400 0.201 0.000 2.623 15 D HA 0.220 4.860 4.640 0.000 0.000 0.252 15 D C -0.974 175.426 176.300 0.167 0.000 1.294 15 D CA -0.251 53.846 54.000 0.161 0.000 0.824 15 D CB 0.172 41.057 40.800 0.142 0.000 1.070 15 D HN 0.552 nan 8.370 nan 0.000 0.487 16 E N -0.551 119.766 120.200 0.196 0.000 2.281 16 E HA 0.345 4.696 4.350 0.000 0.000 0.257 16 E C 0.675 177.391 176.600 0.193 0.000 0.971 16 E CA -0.492 56.005 56.400 0.163 0.000 0.839 16 E CB 0.780 30.564 29.700 0.141 0.000 1.238 16 E HN 0.017 nan 8.360 nan 0.000 0.412 17 E N -0.345 119.909 120.200 0.090 0.000 2.511 17 E HA 0.084 4.434 4.350 0.000 0.000 0.196 17 E C -0.041 176.424 176.600 -0.225 0.000 1.066 17 E CA 0.195 56.618 56.400 0.038 0.000 0.871 17 E CB -0.328 29.370 29.700 -0.004 0.000 0.863 17 E HN 0.457 nan 8.360 nan 0.000 0.520 18 C N -3.308 115.809 119.300 -0.304 0.000 3.253 18 C HA 0.656 5.116 4.460 0.000 0.000 0.342 18 C C -0.996 173.746 174.990 -0.412 0.000 1.306 18 C CA -1.197 57.395 59.018 -0.711 0.000 1.207 18 C CB 1.037 28.473 27.740 -0.507 0.000 1.479 18 C HN -0.022 nan 8.230 nan 0.000 0.469 19 V N 1.534 121.132 119.914 -0.527 0.000 2.735 19 V HA 0.799 4.919 4.120 0.000 0.000 0.310 19 V C -0.691 175.209 176.094 -0.323 0.000 1.061 19 V CA -0.363 61.734 62.300 -0.338 0.000 0.913 19 V CB 2.126 33.704 31.823 -0.407 0.000 1.005 19 V HN 1.033 nan 8.190 nan 0.000 0.428 20 V N 5.927 125.733 119.914 -0.180 0.000 2.364 20 V HA 0.388 4.508 4.120 0.000 0.000 0.272 20 V C 0.298 176.316 176.094 -0.126 0.000 1.036 20 V CA -0.638 61.575 62.300 -0.145 0.000 0.880 20 V CB 1.275 33.081 31.823 -0.028 0.000 0.991 20 V HN 0.903 nan 8.190 nan 0.000 0.460 21 N N 3.817 122.391 118.700 -0.210 0.000 2.497 21 N HA 0.251 4.991 4.740 0.000 0.000 0.268 21 N C 0.206 175.701 175.510 -0.024 0.000 1.171 21 N CA -0.097 52.885 53.050 -0.114 0.000 0.948 21 N CB 1.531 39.886 38.487 -0.221 0.000 1.069 21 N HN 0.826 nan 8.380 nan 0.000 0.460 22 A N 2.872 125.701 122.820 0.016 0.000 2.915 22 A HA 0.560 4.881 4.320 0.000 0.000 0.292 22 A C 0.471 178.052 177.584 -0.006 0.000 1.632 22 A CA -0.415 51.620 52.037 -0.003 0.000 1.337 22 A CB -0.988 18.002 19.000 -0.016 0.000 1.111 22 A HN 0.765 nan 8.150 nan 0.000 0.569 23 A N 2.487 125.332 122.820 0.042 0.000 2.274 23 A HA 0.714 5.035 4.320 0.000 0.000 0.297 23 A C 0.233 177.873 177.584 0.093 0.000 1.191 23 A CA -0.344 51.754 52.037 0.101 0.000 0.889 23 A CB 0.355 19.447 19.000 0.154 0.000 1.294 23 A HN 0.949 nan 8.150 nan 0.000 0.506 24 N N -1.627 117.147 118.700 0.123 0.000 2.328 24 N HA 0.581 5.321 4.740 0.000 0.000 0.299 24 N C -2.709 172.863 175.510 0.104 0.000 1.179 24 N CA -1.764 51.386 53.050 0.167 0.000 0.793 24 N CB 1.442 40.035 38.487 0.177 0.000 1.366 24 N HN 0.138 nan 8.380 nan 0.000 0.493 25 P HA 0.007 nan 4.420 nan 0.000 0.242 25 P C 0.424 177.737 177.300 0.021 0.000 1.197 25 P CA 0.695 63.817 63.100 0.037 0.000 0.765 25 P CB 0.266 31.977 31.700 0.018 0.000 0.936 26 R N -0.246 120.276 120.500 0.036 0.000 2.359 26 R HA 0.259 4.599 4.340 0.000 0.000 0.231 26 R C 0.922 177.238 176.300 0.026 0.000 0.913 26 R CA 0.374 56.489 56.100 0.023 0.000 1.075 26 R CB -0.583 29.732 30.300 0.026 0.000 1.087 26 R HN 0.088 nan 8.270 nan 0.000 0.515 27 G N 1.711 110.525 108.800 0.024 0.000 2.390 27 G HA2 -0.286 3.674 3.960 0.000 0.000 0.299 27 G HA3 -0.286 3.674 3.960 0.000 0.000 0.299 27 G C -0.130 174.869 174.900 0.164 0.000 1.002 27 G CA 0.408 45.520 45.100 0.020 0.000 0.979 27 G HN 0.221 nan 8.290 nan 0.000 0.513 28 L N -1.106 120.201 121.223 0.141 0.000 2.360 28 L HA 0.362 4.702 4.340 0.000 0.000 0.271 28 L C -0.447 176.403 176.870 -0.034 0.000 1.057 28 L CA -2.489 52.372 54.840 0.035 0.000 0.803 28 L CB 1.438 43.484 42.059 -0.022 0.000 1.207 28 L HN -0.115 nan 8.230 nan 0.000 0.445 29 P HA -0.230 nan 4.420 nan 0.000 0.219 29 P C 0.701 177.860 177.300 -0.235 0.000 1.158 29 P CA 1.700 64.356 63.100 -0.739 0.000 0.895 29 P CB 0.004 31.187 31.700 -0.861 0.000 0.792 30 G N -1.272 107.451 108.800 -0.129 0.000 2.601 30 G HA2 -0.193 3.768 3.960 0.000 0.000 0.252 30 G HA3 -0.193 3.768 3.960 0.000 0.000 0.252 30 G C -0.468 174.405 174.900 -0.045 0.000 1.294 30 G CA 0.259 45.332 45.100 -0.044 0.000 0.912 30 G HN 0.368 nan 8.290 nan 0.000 0.574 31 D N -1.568 118.815 120.400 -0.030 0.000 2.837 31 D HA 0.644 5.285 4.640 0.000 0.000 0.294 31 D C 1.278 177.564 176.300 -0.023 0.000 1.158 31 D CA 1.443 55.428 54.000 -0.024 0.000 1.073 31 D CB 0.960 41.745 40.800 -0.026 0.000 1.419 31 D HN 1.914 nan 8.370 nan 0.000 0.584 32 G N -0.075 108.710 108.800 -0.024 0.000 2.611 32 G HA2 -0.333 3.627 3.960 0.000 0.000 0.301 32 G HA3 -0.333 3.627 3.960 0.000 0.000 0.301 32 G C 1.311 176.212 174.900 0.003 0.000 1.233 32 G CA 0.823 45.906 45.100 -0.027 0.000 0.993 32 G HN 0.524 nan 8.290 nan 0.000 0.553 33 V N 0.259 120.178 119.914 0.007 0.000 2.287 33 V HA -0.260 3.860 4.120 0.000 0.000 0.248 33 V C 3.145 179.303 176.094 0.107 0.000 1.053 33 V CA 2.897 65.229 62.300 0.053 0.000 1.027 33 V CB -1.102 30.750 31.823 0.050 0.000 0.646 33 V HN 0.972 nan 8.190 nan 0.000 0.447 34 C N 0.078 119.441 119.300 0.105 0.000 2.391 34 C HA -0.259 4.201 4.460 0.000 0.000 0.276 34 C C 2.918 178.037 174.990 0.215 0.000 1.217 34 C CA 2.076 61.221 59.018 0.211 0.000 1.766 34 C CB -1.040 26.792 27.740 0.153 0.000 2.046 34 C HN 0.651 nan 8.230 nan 0.000 0.475 35 K N 0.506 120.967 120.400 0.102 0.000 2.001 35 K HA -0.211 4.109 4.320 0.000 0.000 0.214 35 K C 2.170 178.831 176.600 0.102 0.000 1.050 35 K CA 2.134 58.465 56.287 0.072 0.000 0.934 35 K CB -0.567 31.949 32.500 0.026 0.000 0.718 35 K HN 0.478 nan 8.250 nan 0.000 0.443 36 A N 0.825 123.696 122.820 0.086 0.000 1.917 36 A HA -0.150 4.170 4.320 0.000 0.000 0.219 36 A C 2.338 179.994 177.584 0.119 0.000 1.182 36 A CA 2.068 54.142 52.037 0.062 0.000 0.633 36 A CB -0.778 18.253 19.000 0.053 0.000 0.819 36 A HN 0.247 nan 8.150 nan 0.000 0.448 37 V N -1.649 118.442 119.914 0.296 0.000 2.295 37 V HA -0.266 3.854 4.120 0.000 0.000 0.246 37 V C 2.356 178.808 176.094 0.596 0.000 1.049 37 V CA 2.087 64.730 62.300 0.572 0.000 1.024 37 V CB -1.049 31.118 31.823 0.574 0.000 0.648 37 V HN 0.704 nan 8.190 nan 0.000 0.447 38 Y N 1.184 121.631 120.300 0.245 0.000 2.181 38 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 38 Y C 2.516 178.364 175.900 -0.087 0.000 1.146 38 Y CA 1.660 59.637 58.100 -0.205 0.000 1.164 38 Y CB -0.217 37.789 38.460 -0.756 0.000 0.982 38 Y HN 0.122 nan 8.280 nan 0.000 0.515 39 K N -0.300 120.017 120.400 -0.138 0.000 2.097 39 K HA -0.199 4.121 4.320 0.000 0.000 0.206 39 K C 2.043 178.466 176.600 -0.296 0.000 1.049 39 K CA 1.634 57.780 56.287 -0.236 0.000 0.933 39 K CB -0.115 32.309 32.500 -0.127 0.000 0.717 39 K HN 0.104 nan 8.250 nan 0.000 0.442 40 K N -0.441 119.760 120.400 -0.332 0.000 2.166 40 K HA -0.043 4.277 4.320 0.000 0.000 0.201 40 K C 0.238 176.438 176.600 -0.666 0.000 1.052 40 K CA 0.722 56.599 56.287 -0.683 0.000 0.969 40 K CB 0.432 32.179 32.500 -1.255 0.000 0.761 40 K HN 0.117 nan 8.250 nan 0.000 0.459 41 W N 1.631 122.940 121.300 0.015 0.000 1.602 41 W HA 0.273 4.933 4.660 0.001 0.000 0.294 41 W C -2.093 174.509 176.519 0.137 0.000 0.838 41 W CA -1.669 55.723 57.345 0.079 0.000 2.320 41 W CB 0.935 30.486 29.460 0.152 0.000 2.318 41 W HN 0.001 nan 8.180 nan 0.000 0.467 42 P HA -0.201 nan 4.420 nan 0.000 0.215 42 P C 0.988 178.433 177.300 0.241 0.000 1.153 42 P CA 1.949 64.993 63.100 -0.094 0.000 0.853 42 P CB 0.429 31.849 31.700 -0.466 0.000 0.788 43 E N 0.548 120.862 120.200 0.190 0.000 2.267 43 E HA -0.142 4.208 4.350 0.000 0.000 0.197 43 E C 2.080 178.831 176.600 0.251 0.000 0.998 43 E CA 1.605 58.122 56.400 0.196 0.000 0.830 43 E CB -0.945 28.840 29.700 0.141 0.000 0.751 43 E HN 0.391 nan 8.360 nan 0.000 0.491 44 S N -0.436 115.470 115.700 0.343 0.000 2.555 44 S HA -0.049 4.421 4.470 0.000 0.000 0.230 44 S C 1.109 175.836 174.600 0.212 0.000 0.978 44 S CA 0.204 58.578 58.200 0.289 0.000 0.934 44 S CB -0.310 63.060 63.200 0.283 0.000 0.766 44 S HN 0.217 nan 8.310 nan 0.000 0.533 45 F N 1.596 121.674 119.950 0.213 0.000 2.645 45 F HA 0.412 4.940 4.527 0.001 0.000 0.300 45 F C 1.122 176.951 175.800 0.049 0.000 1.115 45 F CA -0.376 57.691 58.000 0.112 0.000 1.355 45 F CB 0.296 39.464 39.000 0.279 0.000 1.026 45 F HN 0.038 nan 8.300 nan 0.000 0.536 46 K N 1.691 122.184 120.400 0.155 0.000 2.316 46 K HA 0.040 4.360 4.320 0.000 0.000 0.289 46 K C 0.066 176.680 176.600 0.022 0.000 1.070 46 K CA -0.019 56.326 56.287 0.095 0.000 0.928 46 K CB 0.188 32.742 32.500 0.091 0.000 1.039 46 K HN 0.149 nan 8.250 nan 0.000 0.480 47 N N 2.096 120.803 118.700 0.012 0.000 2.699 47 N HA -0.200 4.541 4.740 0.000 0.000 0.256 47 N C 0.509 175.969 175.510 -0.083 0.000 0.993 47 N CA 1.094 54.130 53.050 -0.023 0.000 0.759 47 N CB -1.091 37.390 38.487 -0.011 0.000 0.906 47 N HN 0.585 nan 8.380 nan 0.000 0.541 48 S N -1.301 114.303 115.700 -0.160 0.000 2.527 48 S HA 0.213 4.683 4.470 0.000 0.000 0.222 48 S C 0.925 175.370 174.600 -0.259 0.000 0.985 48 S CA 0.308 58.279 58.200 -0.383 0.000 0.921 48 S CB 0.119 62.834 63.200 -0.807 0.000 0.772 48 S HN 0.570 nan 8.310 nan 0.000 0.529 49 A N 1.504 124.249 122.820 -0.125 0.000 2.537 49 A HA 0.465 4.786 4.320 0.000 0.000 0.260 49 A C 0.330 177.880 177.584 -0.056 0.000 1.082 49 A CA 0.376 52.372 52.037 -0.068 0.000 0.765 49 A CB -0.247 18.734 19.000 -0.032 0.000 1.019 49 A HN 0.371 nan 8.150 nan 0.000 0.507 50 T N 3.877 118.406 114.554 -0.042 0.000 2.916 50 T HA 0.631 4.982 4.350 0.000 0.000 0.305 50 T C -3.042 171.650 174.700 -0.012 0.000 1.119 50 T CA -1.516 60.568 62.100 -0.025 0.000 1.008 50 T CB 1.489 70.344 68.868 -0.022 0.000 1.129 50 T HN 0.331 nan 8.240 nan 0.000 0.480 51 P HA 0.246 nan 4.420 nan 0.000 0.272 51 P C -0.496 176.796 177.300 -0.013 0.000 1.223 51 P CA -0.455 62.637 63.100 -0.013 0.000 0.784 51 P CB 0.387 32.078 31.700 -0.015 0.000 0.923 52 V N 1.297 121.198 119.914 -0.023 0.000 2.928 52 V HA 0.200 4.320 4.120 0.000 0.000 0.307 52 V C 1.738 177.813 176.094 -0.033 0.000 1.105 52 V CA 1.488 63.768 62.300 -0.033 0.000 1.223 52 V CB -0.814 30.967 31.823 -0.069 0.000 0.930 52 V HN 1.030 nan 8.190 nan 0.000 0.499 53 G N 2.398 111.178 108.800 -0.033 0.000 2.176 53 G HA2 -0.196 3.765 3.960 0.000 0.000 0.253 53 G HA3 -0.196 3.765 3.960 0.000 0.000 0.253 53 G C 0.251 175.148 174.900 -0.004 0.000 0.979 53 G CA 0.611 45.697 45.100 -0.022 0.000 0.641 53 G HN 1.465 nan 8.290 nan 0.000 0.530 54 T N -2.730 111.822 114.554 -0.004 0.000 2.858 54 T HA 0.946 5.296 4.350 0.000 0.000 0.285 54 T C -0.359 174.345 174.700 0.006 0.000 1.052 54 T CA 0.258 62.361 62.100 0.004 0.000 1.009 54 T CB 2.352 71.220 68.868 0.000 0.000 1.241 54 T HN 1.888 nan 8.240 nan 0.000 0.542 55 A N 0.848 123.674 122.820 0.009 0.000 2.422 55 A HA 0.780 5.100 4.320 0.000 0.000 0.302 55 A C -0.806 176.782 177.584 0.007 0.000 1.041 55 A CA -0.889 51.154 52.037 0.011 0.000 0.708 55 A CB 1.523 20.529 19.000 0.011 0.000 1.257 55 A HN 0.956 nan 8.150 nan 0.000 0.414 56 K N 1.514 121.924 120.400 0.017 0.000 2.507 56 K HA 0.549 4.870 4.320 0.000 0.000 0.252 56 K C -1.143 175.477 176.600 0.033 0.000 0.943 56 K CA -0.212 56.082 56.287 0.011 0.000 0.808 56 K CB 1.650 34.146 32.500 -0.007 0.000 1.142 56 K HN 0.626 nan 8.250 nan 0.000 0.426 57 T N 3.142 117.694 114.554 -0.002 0.000 2.744 57 T HA 0.331 4.681 4.350 0.000 0.000 0.291 57 T C -0.749 173.948 174.700 -0.005 0.000 0.957 57 T CA -0.457 61.626 62.100 -0.029 0.000 1.002 57 T CB 0.899 69.725 68.868 -0.070 0.000 0.919 57 T HN 0.248 nan 8.240 nan 0.000 0.468 58 V N 5.200 125.128 119.914 0.023 0.000 2.540 58 V HA 0.444 4.564 4.120 0.000 0.000 0.302 58 V C -0.006 176.082 176.094 -0.009 0.000 1.035 58 V CA -1.136 61.179 62.300 0.026 0.000 0.873 58 V CB 1.883 33.743 31.823 0.062 0.000 0.992 58 V HN 0.789 nan 8.190 nan 0.000 0.428 59 M N 3.237 122.836 119.600 -0.001 0.000 2.217 59 M HA 0.248 4.728 4.480 0.000 0.000 0.354 59 M C -0.075 176.268 176.300 0.072 0.000 1.225 59 M CA 0.028 55.331 55.300 0.006 0.000 1.137 59 M CB 0.605 33.212 32.600 0.013 0.000 1.576 59 M HN 0.775 nan 8.290 nan 0.000 0.461 60 C N 4.358 123.727 119.300 0.115 0.000 2.225 60 C HA 0.625 5.085 4.460 0.000 0.000 0.323 60 C C 1.261 176.367 174.990 0.194 0.000 1.164 60 C CA 0.926 60.067 59.018 0.204 0.000 1.565 60 C CB -1.280 26.680 27.740 0.366 0.000 2.124 60 C HN 1.136 nan 8.230 nan 0.000 0.461 61 G N 5.457 114.338 108.800 0.134 0.000 2.601 61 G HA2 -0.335 3.626 3.960 0.000 0.000 0.306 61 G HA3 -0.335 3.626 3.960 0.000 0.000 0.306 61 G C 0.908 175.862 174.900 0.091 0.000 1.172 61 G CA 1.296 46.461 45.100 0.107 0.000 0.966 61 G HN 1.621 nan 8.290 nan 0.000 0.542 62 T N -2.651 111.966 114.554 0.105 0.000 3.092 62 T HA 0.472 4.822 4.350 0.000 0.000 0.258 62 T C 0.433 175.181 174.700 0.080 0.000 1.031 62 T CA 0.785 62.929 62.100 0.073 0.000 0.925 62 T CB 0.264 69.167 68.868 0.059 0.000 1.036 62 T HN 0.855 nan 8.240 nan 0.000 0.544 63 Y N 3.798 124.091 120.300 -0.012 0.000 2.383 63 Y HA 0.459 5.009 4.550 0.000 0.000 0.344 63 Y C -2.832 172.967 175.900 -0.168 0.000 0.986 63 Y CA -2.917 55.139 58.100 -0.072 0.000 1.175 63 Y CB 1.220 39.669 38.460 -0.019 0.000 1.152 63 Y HN 0.051 nan 8.280 nan 0.000 0.511 64 P HA 0.137 nan 4.420 nan 0.000 0.287 64 P C -1.234 175.695 177.300 -0.618 0.000 1.294 64 P CA -0.124 62.705 63.100 -0.453 0.000 0.776 64 P CB 1.148 32.632 31.700 -0.359 0.000 0.889 65 V N 5.887 125.527 119.914 -0.457 0.000 2.333 65 V HA 0.282 4.403 4.120 0.000 0.000 0.274 65 V C 0.573 176.384 176.094 -0.471 0.000 1.028 65 V CA -0.428 61.537 62.300 -0.558 0.000 0.851 65 V CB 0.717 32.197 31.823 -0.573 0.000 1.000 65 V HN 0.423 nan 8.190 nan 0.000 0.456 66 I N 5.260 125.580 120.570 -0.416 0.000 2.281 66 I HA 0.239 4.409 4.170 0.000 0.000 0.293 66 I C 0.330 176.284 176.117 -0.272 0.000 1.085 66 I CA -0.218 60.929 61.300 -0.255 0.000 1.257 66 I CB -0.029 37.872 38.000 -0.165 0.000 1.430 66 I HN 0.569 nan 8.210 nan 0.000 0.489 67 H N 6.314 125.297 119.070 -0.145 0.000 3.004 67 H HA 0.386 4.942 4.556 0.000 0.000 0.267 67 H C 0.066 175.345 175.328 -0.082 0.000 1.165 67 H CA -0.296 55.670 56.048 -0.137 0.000 1.450 67 H CB 0.768 30.416 29.762 -0.190 0.000 1.488 67 H HN 0.639 nan 8.280 nan 0.000 0.478 68 A N 4.238 127.066 122.820 0.014 0.000 2.276 68 A HA 0.361 4.681 4.320 0.000 0.000 0.316 68 A C 0.139 177.733 177.584 0.016 0.000 1.229 68 A CA -0.709 51.330 52.037 0.004 0.000 0.851 68 A CB 0.726 19.710 19.000 -0.026 0.000 1.165 68 A HN 0.466 nan 8.150 nan 0.000 0.513 69 V N 3.829 123.757 119.914 0.024 0.000 2.322 69 V HA 0.412 4.532 4.120 0.000 0.000 0.258 69 V C 1.201 177.310 176.094 0.025 0.000 1.074 69 V CA 0.083 62.416 62.300 0.055 0.000 0.909 69 V CB 0.275 32.126 31.823 0.048 0.000 1.090 69 V HN 1.022 nan 8.190 nan 0.000 0.486 70 G N 6.546 115.375 108.800 0.048 0.000 2.572 70 G HA2 0.500 4.461 3.960 0.000 0.000 0.261 70 G HA3 0.500 4.461 3.960 0.000 0.000 0.261 70 G C -2.504 172.416 174.900 0.034 0.000 1.197 70 G CA -1.041 44.066 45.100 0.012 0.000 0.870 70 G HN 0.526 nan 8.290 nan 0.000 0.548 71 P HA 0.109 nan 4.420 nan 0.000 0.278 71 P C -0.720 176.336 177.300 -0.408 0.000 1.238 71 P CA -0.711 62.201 63.100 -0.314 0.000 0.794 71 P CB 1.147 32.545 31.700 -0.503 0.000 0.955 72 N N 1.723 119.999 118.700 -0.707 0.000 2.420 72 N HA 0.114 4.854 4.740 0.000 0.000 0.249 72 N C 0.168 175.490 175.510 -0.315 0.000 1.033 72 N CA -0.307 52.311 53.050 -0.720 0.000 0.944 72 N CB -0.518 37.308 38.487 -1.101 0.000 1.113 72 N HN 0.184 nan 8.380 nan 0.000 0.502 73 F N 1.381 121.246 119.950 -0.142 0.000 2.699 73 F HA -0.041 4.486 4.527 0.001 0.000 0.298 73 F C 2.092 177.858 175.800 -0.056 0.000 1.154 73 F CA 0.403 58.358 58.000 -0.076 0.000 1.457 73 F CB 0.192 39.173 39.000 -0.031 0.000 1.106 73 F HN 0.492 nan 8.300 nan 0.000 0.585 74 S N -0.734 115.014 115.700 0.080 0.000 2.423 74 S HA -0.080 4.391 4.470 0.000 0.000 0.231 74 S C 0.857 175.450 174.600 -0.012 0.000 1.014 74 S CA 0.465 58.689 58.200 0.040 0.000 0.965 74 S CB -0.335 62.880 63.200 0.025 0.000 0.785 74 S HN 0.254 nan 8.310 nan 0.000 0.495 81 G N 0.850 109.540 108.800 -0.184 0.000 2.453 81 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 81 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 81 G C 1.110 175.925 174.900 -0.142 0.000 1.147 81 G CA 1.063 45.896 45.100 -0.445 0.000 0.802 81 G HN 0.217 nan 8.290 nan 0.000 0.535 82 D N 0.447 120.902 120.400 0.093 0.000 2.104 82 D HA -0.093 4.547 4.640 0.000 0.000 0.194 82 D C 2.577 178.973 176.300 0.160 0.000 0.994 82 D CA 0.854 54.950 54.000 0.159 0.000 0.830 82 D CB -0.046 40.871 40.800 0.197 0.000 0.959 82 D HN 0.154 nan 8.370 nan 0.000 0.452 83 R N -0.087 120.481 120.500 0.114 0.000 2.120 83 R HA -0.080 4.261 4.340 0.000 0.000 0.234 83 R C 1.994 178.342 176.300 0.079 0.000 1.123 83 R CA 1.020 57.187 56.100 0.112 0.000 0.975 83 R CB -0.080 30.254 30.300 0.055 0.000 0.866 83 R HN 0.340 nan 8.270 nan 0.000 0.446 84 E N 0.804 121.001 120.200 -0.004 0.000 2.158 84 E HA -0.135 4.215 4.350 0.000 0.000 0.191 84 E C 2.067 178.653 176.600 -0.025 0.000 0.982 84 E CA 0.457 56.833 56.400 -0.039 0.000 0.823 84 E CB -0.212 29.415 29.700 -0.121 0.000 0.766 84 E HN 0.303 nan 8.360 nan 0.000 0.468 85 L N 0.897 122.094 121.223 -0.044 0.000 1.994 85 L HA -0.193 4.148 4.340 0.000 0.000 0.208 85 L C 2.423 179.394 176.870 0.169 0.000 1.071 85 L CA 1.618 56.406 54.840 -0.086 0.000 0.745 85 L CB -0.359 41.543 42.059 -0.262 0.000 0.892 85 L HN 0.081 nan 8.230 nan 0.000 0.431 86 A N -0.337 122.797 122.820 0.523 0.000 1.892 86 A HA -0.275 4.045 4.320 0.000 0.000 0.218 86 A C 2.393 180.150 177.584 0.288 0.000 1.188 86 A CA 2.119 54.540 52.037 0.641 0.000 0.631 86 A CB -1.040 18.198 19.000 0.397 0.000 0.822 86 A HN 0.599 nan 8.150 nan 0.000 0.447 87 A N -0.348 122.576 122.820 0.173 0.000 1.873 87 A HA 0.195 4.516 4.320 0.000 0.000 0.215 87 A C 2.558 180.192 177.584 0.083 0.000 1.186 87 A CA 2.207 54.303 52.037 0.098 0.000 0.616 87 A CB -1.203 17.829 19.000 0.054 0.000 0.823 87 A HN 1.124 nan 8.150 nan 0.000 0.442 88 A N -1.024 121.823 122.820 0.046 0.000 1.849 88 A HA -0.193 4.127 4.320 0.000 0.000 0.217 88 A C 2.105 179.728 177.584 0.064 0.000 1.202 88 A CA 1.723 53.762 52.037 0.004 0.000 0.629 88 A CB -1.224 17.726 19.000 -0.083 0.000 0.834 88 A HN 0.637 nan 8.150 nan 0.000 0.447 89 Y N -0.443 119.921 120.300 0.106 0.000 2.069 89 Y HA -0.332 4.218 4.550 0.000 0.000 0.278 89 Y C 2.946 178.888 175.900 0.070 0.000 1.175 89 Y CA 1.548 59.708 58.100 0.099 0.000 1.134 89 Y CB -0.169 38.378 38.460 0.144 0.000 0.965 89 Y HN 0.210 nan 8.280 nan 0.000 0.498 90 R N 0.431 121.069 120.500 0.229 0.000 2.115 90 R HA -0.205 4.135 4.340 0.000 0.000 0.239 90 R C 1.845 178.201 176.300 0.093 0.000 1.133 90 R CA 1.752 57.928 56.100 0.127 0.000 0.935 90 R CB -0.862 29.492 30.300 0.090 0.000 0.853 90 R HN 0.451 nan 8.270 nan 0.000 0.433 91 E N 0.434 120.681 120.200 0.079 0.000 2.171 91 E HA -0.132 4.218 4.350 0.000 0.000 0.197 91 E C 2.178 178.807 176.600 0.048 0.000 0.997 91 E CA 0.891 57.321 56.400 0.050 0.000 0.810 91 E CB -0.334 29.387 29.700 0.035 0.000 0.738 91 E HN 0.144 nan 8.360 nan 0.000 0.467 92 V N 1.506 121.466 119.914 0.077 0.000 2.307 92 V HA -0.224 3.896 4.120 0.000 0.000 0.245 92 V C 2.460 178.587 176.094 0.055 0.000 1.045 92 V CA 1.699 64.040 62.300 0.069 0.000 1.024 92 V CB -0.861 31.036 31.823 0.124 0.000 0.651 92 V HN 0.265 nan 8.190 nan 0.000 0.449 93 A N 0.683 123.549 122.820 0.076 0.000 1.948 93 A HA -0.320 4.001 4.320 0.000 0.000 0.220 93 A C 2.270 179.867 177.584 0.021 0.000 1.177 93 A CA 2.502 54.566 52.037 0.045 0.000 0.636 93 A CB -0.522 18.509 19.000 0.053 0.000 0.815 93 A HN 0.700 nan 8.150 nan 0.000 0.449 94 K N -0.532 119.883 120.400 0.025 0.000 2.001 94 K HA -0.172 4.148 4.320 0.000 0.000 0.208 94 K C 1.736 178.334 176.600 -0.003 0.000 1.048 94 K CA 1.647 57.941 56.287 0.011 0.000 0.932 94 K CB -0.275 32.234 32.500 0.015 0.000 0.715 94 K HN 0.304 nan 8.250 nan 0.000 0.437 95 E N 0.899 121.096 120.200 -0.006 0.000 2.058 95 E HA -0.159 4.191 4.350 0.000 0.000 0.194 95 E C 2.266 178.842 176.600 -0.039 0.000 0.997 95 E CA 1.347 57.732 56.400 -0.025 0.000 0.801 95 E CB -0.495 29.185 29.700 -0.033 0.000 0.746 95 E HN 0.230 nan 8.360 nan 0.000 0.450 96 V N 1.353 121.247 119.914 -0.034 0.000 2.282 96 V HA -0.303 3.817 4.120 0.000 0.000 0.249 96 V C 2.437 178.508 176.094 -0.039 0.000 1.057 96 V CA 2.341 64.615 62.300 -0.045 0.000 1.032 96 V CB -0.844 30.959 31.823 -0.033 0.000 0.645 96 V HN 0.312 nan 8.190 nan 0.000 0.447 97 T N -0.611 113.927 114.554 -0.025 0.000 2.701 97 T HA -0.227 4.123 4.350 0.000 0.000 0.263 97 T C 2.010 176.696 174.700 -0.024 0.000 1.040 97 T CA 1.768 63.855 62.100 -0.022 0.000 1.147 97 T CB -0.325 68.536 68.868 -0.012 0.000 0.865 97 T HN 0.445 nan 8.240 nan 0.000 0.426 98 R N 0.592 121.078 120.500 -0.022 0.000 2.170 98 R HA -0.057 4.283 4.340 0.000 0.000 0.242 98 R C 1.982 178.264 176.300 -0.030 0.000 1.145 98 R CA 1.251 57.337 56.100 -0.023 0.000 0.984 98 R CB -0.322 29.965 30.300 -0.021 0.000 0.869 98 R HN 0.394 nan 8.270 nan 0.000 0.455 99 L N -1.759 119.440 121.223 -0.040 0.000 2.298 99 L HA 0.244 4.585 4.340 0.000 0.000 0.209 99 L C 1.511 178.354 176.870 -0.045 0.000 1.084 99 L CA 0.607 55.417 54.840 -0.051 0.000 0.816 99 L CB 0.190 42.204 42.059 -0.075 0.000 0.967 99 L HN 0.590 nan 8.230 nan 0.000 0.460 100 G N 0.604 109.380 108.800 -0.040 0.000 2.176 100 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 100 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 100 G C 0.460 175.338 174.900 -0.037 0.000 0.979 100 G CA 0.163 45.243 45.100 -0.033 0.000 0.641 100 G HN 0.203 nan 8.290 nan 0.000 0.530 101 V N -1.437 118.446 119.914 -0.050 0.000 3.032 101 V HA 0.295 4.415 4.120 0.000 0.000 0.307 101 V C 1.377 177.446 176.094 -0.040 0.000 1.097 101 V CA 0.646 62.914 62.300 -0.053 0.000 1.191 101 V CB 0.748 32.524 31.823 -0.079 0.000 0.964 101 V HN 0.175 nan 8.190 nan 0.000 0.494 102 N N 1.248 119.930 118.700 -0.030 0.000 2.415 102 N HA 0.048 4.788 4.740 0.000 0.000 0.176 102 N C 0.509 176.003 175.510 -0.026 0.000 1.042 102 N CA 1.032 54.068 53.050 -0.023 0.000 0.902 102 N CB 0.379 38.860 38.487 -0.010 0.000 0.986 102 N HN 1.036 nan 8.380 nan 0.000 0.447 103 S N -1.199 114.486 115.700 -0.025 0.000 2.570 103 S HA 0.565 5.036 4.470 0.000 0.000 0.270 103 S C -1.086 173.502 174.600 -0.021 0.000 1.149 103 S CA -0.822 57.369 58.200 -0.015 0.000 0.837 103 S CB 2.640 65.851 63.200 0.018 0.000 1.124 103 S HN -0.154 nan 8.310 nan 0.000 0.465 104 V N 0.733 120.645 119.914 -0.003 0.000 2.711 104 V HA 0.784 4.904 4.120 0.000 0.000 0.304 104 V C -0.491 175.646 176.094 0.072 0.000 1.097 104 V CA -0.177 62.120 62.300 -0.006 0.000 0.906 104 V CB 1.375 33.179 31.823 -0.032 0.000 1.015 104 V HN 1.673 nan 8.190 nan 0.000 0.427 105 A N 7.225 130.102 122.820 0.095 0.000 2.320 105 A HA 0.822 5.142 4.320 0.000 0.000 0.287 105 A C -0.603 177.077 177.584 0.160 0.000 1.181 105 A CA -0.254 51.915 52.037 0.220 0.000 0.831 105 A CB 0.478 19.516 19.000 0.063 0.000 1.102 105 A HN 1.197 nan 8.150 nan 0.000 0.513 106 I N 5.012 125.751 120.570 0.281 0.000 2.534 106 I HA 0.537 4.707 4.170 0.000 0.000 0.288 106 I C -2.538 173.735 176.117 0.260 0.000 1.077 106 I CA -2.366 59.062 61.300 0.214 0.000 1.051 106 I CB 3.161 41.276 38.000 0.191 0.000 1.234 106 I HN 0.488 nan 8.210 nan 0.000 0.425 107 P HA 0.303 nan 4.420 nan 0.000 0.283 107 P C -1.047 176.389 177.300 0.226 0.000 1.278 107 P CA -0.604 62.623 63.100 0.212 0.000 0.834 107 P CB 1.382 33.171 31.700 0.148 0.000 1.150 108 L N 1.517 122.880 121.223 0.234 0.000 2.399 108 L HA 0.137 4.478 4.340 0.000 0.000 0.257 108 L C 0.251 177.245 176.870 0.205 0.000 1.236 108 L CA -0.781 54.216 54.840 0.261 0.000 1.144 108 L CB -0.877 41.355 42.059 0.290 0.000 1.379 108 L HN 0.205 nan 8.230 nan 0.000 0.414 109 L N 1.342 122.639 121.223 0.123 0.000 2.489 109 L HA -0.046 4.294 4.340 0.000 0.000 0.285 109 L C 1.567 178.498 176.870 0.101 0.000 1.259 109 L CA 0.872 55.737 54.840 0.043 0.000 0.828 109 L CB 0.107 42.103 42.059 -0.105 0.000 1.094 109 L HN 0.598 nan 8.230 nan 0.000 0.524 110 S N -2.331 113.485 115.700 0.193 0.000 2.857 110 S HA -0.178 4.292 4.470 0.000 0.000 0.268 110 S C 0.537 175.307 174.600 0.284 0.000 1.297 110 S CA 1.325 59.711 58.200 0.310 0.000 1.280 110 S CB -1.385 61.983 63.200 0.280 0.000 1.562 110 S HN 1.115 nan 8.310 nan 0.000 0.661 111 T N -1.695 113.003 114.554 0.240 0.000 2.876 111 T HA 0.727 5.078 4.350 0.000 0.000 0.277 111 T C 1.331 176.147 174.700 0.194 0.000 0.997 111 T CA 0.413 62.670 62.100 0.261 0.000 0.966 111 T CB 1.016 70.123 68.868 0.398 0.000 1.312 111 T HN 1.593 nan 8.240 nan 0.000 0.598 112 G N 0.093 108.979 108.800 0.143 0.000 2.611 112 G HA2 -0.333 3.627 3.960 0.000 0.000 0.301 112 G HA3 -0.333 3.627 3.960 0.000 0.000 0.301 112 G C 1.062 176.021 174.900 0.098 0.000 1.233 112 G CA 1.840 46.965 45.100 0.043 0.000 0.993 112 G HN 1.966 nan 8.290 nan 0.000 0.553 113 V N -2.752 117.209 119.914 0.078 0.000 3.444 113 V HA 0.206 4.326 4.120 0.000 0.000 0.271 113 V C 1.963 178.258 176.094 0.335 0.000 1.188 113 V CA 2.207 64.593 62.300 0.143 0.000 1.168 113 V CB -0.615 31.264 31.823 0.093 0.000 0.810 113 V HN 0.645 nan 8.190 nan 0.000 0.500 114 Y N 1.786 122.135 120.300 0.082 0.000 2.466 114 Y HA 0.217 4.768 4.550 0.000 0.000 0.272 114 Y C 2.652 178.664 175.900 0.186 0.000 1.169 114 Y CA -0.073 58.096 58.100 0.115 0.000 1.285 114 Y CB -0.273 38.251 38.460 0.106 0.000 1.078 114 Y HN 0.515 nan 8.280 nan 0.000 0.523 115 S N -1.662 114.209 115.700 0.284 0.000 2.515 115 S HA 0.103 4.573 4.470 0.000 0.000 0.231 115 S C 1.947 176.635 174.600 0.146 0.000 0.987 115 S CA 0.601 58.909 58.200 0.181 0.000 0.936 115 S CB -0.530 62.748 63.200 0.130 0.000 0.766 115 S HN 0.517 nan 8.310 nan 0.000 0.528 116 G N 1.208 110.109 108.800 0.169 0.000 2.160 116 G HA2 0.078 4.038 3.960 0.000 0.000 0.251 116 G HA3 0.078 4.038 3.960 0.000 0.000 0.251 116 G C 0.789 175.739 174.900 0.082 0.000 1.008 116 G CA 0.094 45.273 45.100 0.131 0.000 0.724 116 G HN 1.816 nan 8.290 nan 0.000 0.514 117 G N -1.028 107.818 108.800 0.077 0.000 2.367 117 G HA2 -0.082 3.878 3.960 0.000 0.000 0.295 117 G HA3 -0.082 3.878 3.960 0.000 0.000 0.295 117 G C -0.057 174.864 174.900 0.035 0.000 1.019 117 G CA 1.148 46.282 45.100 0.057 0.000 1.224 117 G HN 1.127 nan 8.290 nan 0.000 0.510 118 K N 0.198 120.610 120.400 0.021 0.000 2.557 118 K HA 0.203 4.523 4.320 0.000 0.000 0.257 118 K C -0.563 176.022 176.600 -0.025 0.000 0.933 118 K CA -0.761 55.514 56.287 -0.020 0.000 0.820 118 K CB 1.862 34.318 32.500 -0.073 0.000 1.330 118 K HN 0.421 nan 8.250 nan 0.000 0.432 119 D N 2.146 122.537 120.400 -0.015 0.000 2.472 119 D HA -0.057 4.583 4.640 0.000 0.000 0.248 119 D C 0.141 176.380 176.300 -0.102 0.000 1.174 119 D CA 0.409 54.399 54.000 -0.017 0.000 0.883 119 D CB 0.688 41.462 40.800 -0.043 0.000 1.149 119 D HN 0.356 nan 8.370 nan 0.000 0.488 120 R N 3.355 123.803 120.500 -0.086 0.000 2.565 120 R HA 0.131 4.472 4.340 0.000 0.000 0.347 120 R C 1.533 177.749 176.300 -0.141 0.000 1.010 120 R CA -0.397 55.613 56.100 -0.150 0.000 1.126 120 R CB -0.057 30.139 30.300 -0.174 0.000 1.331 120 R HN 0.577 nan 8.270 nan 0.000 0.552 121 L N 1.088 122.145 121.223 -0.277 0.000 1.971 121 L HA -0.225 4.115 4.340 0.000 0.000 0.215 121 L C 1.542 178.256 176.870 -0.259 0.000 1.072 121 L CA 2.066 56.633 54.840 -0.454 0.000 0.758 121 L CB -0.326 41.191 42.059 -0.903 0.000 0.889 121 L HN 0.124 nan 8.230 nan 0.000 0.433 122 T N -1.070 113.354 114.554 -0.216 0.000 2.821 122 T HA -0.252 4.099 4.350 0.000 0.000 0.267 122 T C 1.710 176.369 174.700 -0.068 0.000 1.046 122 T CA 1.546 63.570 62.100 -0.127 0.000 1.139 122 T CB -0.229 68.580 68.868 -0.099 0.000 0.871 122 T HN 0.454 nan 8.240 nan 0.000 0.454 123 Q N 0.679 120.433 119.800 -0.077 0.000 1.993 123 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 123 Q C 2.608 178.623 176.000 0.025 0.000 0.984 123 Q CA 1.620 57.403 55.803 -0.034 0.000 0.837 123 Q CB -0.277 28.386 28.738 -0.125 0.000 0.902 123 Q HN 0.412 nan 8.270 nan 0.000 0.423 124 S N 0.292 116.004 115.700 0.020 0.000 2.378 124 S HA -0.195 4.276 4.470 0.000 0.000 0.221 124 S C 1.883 176.549 174.600 0.110 0.000 1.037 124 S CA 1.430 59.729 58.200 0.164 0.000 1.069 124 S CB -0.625 62.667 63.200 0.153 0.000 1.006 124 S HN 0.450 nan 8.310 nan 0.000 0.423 125 L N 2.656 123.822 121.223 -0.096 0.000 2.103 125 L HA -0.183 4.158 4.340 0.000 0.000 0.215 125 L C 1.849 178.389 176.870 -0.550 0.000 1.080 125 L CA 1.926 56.524 54.840 -0.404 0.000 0.764 125 L CB -0.805 41.034 42.059 -0.366 0.000 0.890 125 L HN 0.347 nan 8.230 nan 0.000 0.435 126 N N -1.892 116.726 118.700 -0.137 0.000 2.251 126 N HA -0.142 4.598 4.740 0.000 0.000 0.181 126 N C 1.791 177.338 175.510 0.063 0.000 1.019 126 N CA 1.077 54.154 53.050 0.045 0.000 0.862 126 N CB -0.219 38.343 38.487 0.124 0.000 0.992 126 N HN 0.600 nan 8.380 nan 0.000 0.429 127 H N 1.249 120.311 119.070 -0.012 0.000 2.352 127 H HA -0.092 4.464 4.556 0.001 0.000 0.299 127 H C 2.261 177.439 175.328 -0.249 0.000 1.097 127 H CA 0.864 56.942 56.048 0.050 0.000 1.311 127 H CB 0.101 30.072 29.762 0.348 0.000 1.377 127 H HN 0.158 nan 8.280 nan 0.000 0.504 128 L N 0.182 121.024 121.223 -0.636 0.000 1.932 128 L HA -0.247 4.093 4.340 0.000 0.000 0.217 128 L C 2.193 178.871 176.870 -0.321 0.000 1.077 128 L CA 1.396 55.645 54.840 -0.985 0.000 0.765 128 L CB -0.499 40.986 42.059 -0.956 0.000 0.888 128 L HN 0.065 nan 8.230 nan 0.000 0.433 129 F N 0.237 120.032 119.950 -0.258 0.000 2.127 129 F HA -0.348 4.179 4.527 0.000 0.000 0.299 129 F C 2.551 178.296 175.800 -0.092 0.000 1.068 129 F CA 1.963 59.807 58.000 -0.260 0.000 1.263 129 F CB -1.688 37.125 39.000 -0.311 0.000 1.016 129 F HN 0.219 nan 8.300 nan 0.000 0.491 130 T N -0.667 113.928 114.554 0.068 0.000 2.770 130 T HA 0.012 4.362 4.350 0.000 0.000 0.258 130 T C 2.283 176.997 174.700 0.024 0.000 1.039 130 T CA 1.241 63.357 62.100 0.027 0.000 1.143 130 T CB -0.694 68.146 68.868 -0.046 0.000 0.866 130 T HN 0.263 nan 8.240 nan 0.000 0.428 131 A N 1.543 124.362 122.820 -0.002 0.000 1.929 131 A HA 0.047 4.368 4.320 0.000 0.000 0.216 131 A C 2.072 179.689 177.584 0.054 0.000 1.176 131 A CA 1.097 53.155 52.037 0.035 0.000 0.628 131 A CB -0.465 18.586 19.000 0.085 0.000 0.816 131 A HN 0.284 nan 8.150 nan 0.000 0.444 132 M N 0.309 119.955 119.600 0.077 0.000 2.619 132 M HA 0.029 4.509 4.480 0.000 0.000 0.251 132 M C 0.230 176.613 176.300 0.138 0.000 1.106 132 M CA 0.456 55.822 55.300 0.110 0.000 1.086 132 M CB -1.067 31.623 32.600 0.149 0.000 1.465 132 M HN 0.216 nan 8.290 nan 0.000 0.506 133 D N -0.174 120.331 120.400 0.175 0.000 2.363 133 D HA 0.005 4.645 4.640 0.000 0.000 0.226 133 D C 1.698 178.035 176.300 0.061 0.000 1.020 133 D CA 0.481 54.568 54.000 0.145 0.000 0.892 133 D CB 0.090 40.978 40.800 0.148 0.000 0.900 133 D HN 0.371 nan 8.370 nan 0.000 0.531 134 S N -1.202 114.524 115.700 0.043 0.000 2.535 134 S HA 0.006 4.476 4.470 0.000 0.000 0.214 134 S C 1.240 175.843 174.600 0.005 0.000 0.980 134 S CA -0.207 58.006 58.200 0.021 0.000 0.907 134 S CB -0.249 62.964 63.200 0.021 0.000 0.790 134 S HN 0.197 nan 8.310 nan 0.000 0.510 139 V N 2.250 122.062 119.914 -0.169 0.000 2.455 139 V HA 0.468 4.588 4.120 0.000 0.000 0.273 139 V C 0.203 176.299 176.094 0.003 0.000 1.045 139 V CA -0.394 61.830 62.300 -0.128 0.000 0.976 139 V CB 1.558 33.185 31.823 -0.326 0.000 0.993 139 V HN 0.133 nan 8.190 nan 0.000 0.475 140 V N 6.437 126.398 119.914 0.078 0.000 2.376 140 V HA 0.424 4.545 4.120 0.000 0.000 0.287 140 V C -0.118 176.041 176.094 0.109 0.000 1.015 140 V CA -0.615 61.728 62.300 0.072 0.000 0.834 140 V CB 1.643 33.519 31.823 0.088 0.000 1.001 140 V HN 0.576 nan 8.190 nan 0.000 0.428 141 I N 4.798 125.387 120.570 0.032 0.000 2.416 141 I HA 0.327 4.497 4.170 0.000 0.000 0.288 141 I C -0.387 175.695 176.117 -0.058 0.000 1.051 141 I CA -0.228 61.117 61.300 0.075 0.000 1.375 141 I CB 0.479 38.522 38.000 0.071 0.000 1.407 141 I HN 0.515 nan 8.210 nan 0.000 0.516 142 Y N 5.458 125.826 120.300 0.113 0.000 2.331 142 Y HA 0.444 4.994 4.550 0.000 0.000 0.338 142 Y C 0.598 176.564 175.900 0.110 0.000 0.992 142 Y CA -0.326 57.837 58.100 0.106 0.000 1.121 142 Y CB 1.666 40.187 38.460 0.101 0.000 1.184 142 Y HN 0.762 nan 8.280 nan 0.000 0.469 143 C N 2.302 121.706 119.300 0.175 0.000 3.259 143 C HA 0.681 5.142 4.460 0.000 0.000 0.328 143 C C 0.425 175.473 174.990 0.096 0.000 1.425 143 C CA -0.787 58.317 59.018 0.144 0.000 1.465 143 C CB 2.390 30.238 27.740 0.181 0.000 1.890 143 C HN 0.890 nan 8.230 nan 0.000 0.450 144 R N -0.033 120.482 120.500 0.025 0.000 2.492 144 R HA 0.258 4.598 4.340 0.000 0.000 0.219 144 R C -0.374 175.912 176.300 -0.023 0.000 0.886 144 R CA 0.015 56.115 56.100 -0.000 0.000 1.003 144 R CB -0.472 29.804 30.300 -0.039 0.000 1.345 144 R HN 0.862 nan 8.270 nan 0.000 0.631 145 D N 2.124 122.483 120.400 -0.068 0.000 2.225 145 D HA 0.117 4.757 4.640 0.000 0.000 0.248 145 D C 0.724 177.065 176.300 0.067 0.000 1.096 145 D CA -0.045 53.914 54.000 -0.068 0.000 0.863 145 D CB 1.549 42.181 40.800 -0.280 0.000 1.156 145 D HN -0.211 nan 8.370 nan 0.000 0.450 146 K N 3.030 123.468 120.400 0.064 0.000 2.032 146 K HA -0.225 4.095 4.320 0.000 0.000 0.209 146 K C 1.465 178.142 176.600 0.129 0.000 1.048 146 K CA 1.355 57.692 56.287 0.083 0.000 0.927 146 K CB 0.016 32.550 32.500 0.057 0.000 0.712 146 K HN 0.486 nan 8.250 nan 0.000 0.441 147 E N -0.211 120.093 120.200 0.173 0.000 2.285 147 E HA -0.120 4.230 4.350 0.000 0.000 0.194 147 E C 1.615 178.358 176.600 0.239 0.000 0.997 147 E CA 0.476 56.983 56.400 0.178 0.000 0.845 147 E CB -0.065 29.725 29.700 0.151 0.000 0.782 147 E HN 0.239 nan 8.360 nan 0.000 0.491 148 W N 1.481 122.789 121.300 0.012 0.000 2.363 148 W HA -0.073 4.588 4.660 0.001 0.000 0.296 148 W C 2.191 178.717 176.519 0.012 0.000 1.212 148 W CA 1.452 58.804 57.345 0.013 0.000 1.260 148 W CB -0.556 28.914 29.460 0.017 0.000 1.131 148 W HN 0.281 nan 8.180 nan 0.000 0.530 149 E N 0.516 120.855 120.200 0.233 0.000 2.077 149 E HA -0.240 4.110 4.350 0.000 0.000 0.193 149 E C 1.803 178.452 176.600 0.081 0.000 0.989 149 E CA 1.457 57.933 56.400 0.127 0.000 0.800 149 E CB 0.042 29.800 29.700 0.097 0.000 0.746 149 E HN 0.053 nan 8.360 nan 0.000 0.452 150 K N 0.697 121.144 120.400 0.077 0.000 2.057 150 K HA -0.064 4.256 4.320 0.000 0.000 0.206 150 K C 2.116 178.731 176.600 0.024 0.000 1.050 150 K CA 1.251 57.565 56.287 0.046 0.000 0.935 150 K CB 0.042 32.569 32.500 0.045 0.000 0.715 150 K HN 0.013 nan 8.250 nan 0.000 0.439 151 K N 0.202 120.607 120.400 0.009 0.000 2.001 151 K HA -0.023 4.297 4.320 0.000 0.000 0.208 151 K C 1.933 178.514 176.600 -0.032 0.000 1.048 151 K CA 0.992 57.252 56.287 -0.045 0.000 0.932 151 K CB -0.125 32.291 32.500 -0.140 0.000 0.715 151 K HN 0.005 nan 8.250 nan 0.000 0.437 152 I N 1.136 121.697 120.570 -0.016 0.000 2.151 152 I HA -0.187 3.983 4.170 0.000 0.000 0.243 152 I C 1.793 177.944 176.117 0.055 0.000 1.080 152 I CA 1.114 62.422 61.300 0.014 0.000 1.339 152 I CB -0.982 37.039 38.000 0.036 0.000 1.039 152 I HN 0.072 nan 8.210 nan 0.000 0.409 153 S N 0.000 115.727 115.700 0.045 0.000 2.498 153 S HA 0.000 4.470 4.470 0.000 0.000 0.327 153 S CA 0.000 58.225 58.200 0.042 0.000 1.107 153 S CB 0.000 63.222 63.200 0.037 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517