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 1cax_1_C DATA FIRST_RESID 44 DATA SEQUENCE AQNNPYLFRS NKFLTLFKNQ HGSLRLLQRF NEDTEKLENL RDYRVLEYCS DATA SEQUENCE KPNTLLLPHH SDSDLLVLVL EGQAILVLVN PDGRDTYKLD QGDAIKIQAG DATA SEQUENCE TPFYLINPDN NQNLRILKFA ITFRRPGTVE DFFLSSTKRL PSYLSAFSKN DATA SEQUENCE FLEASYDSPY DEIEQTLLQE EQEGVIVKMP K 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.579 177.584 -0.009 0.000 1.274 44 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 44 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 45 Q N -2.317 117.477 119.800 -0.009 0.000 7.714 45 Q HA 0.004 4.345 4.340 0.000 0.000 0.360 45 Q C -1.308 174.687 176.000 -0.008 0.000 0.935 45 Q CA 0.283 56.080 55.803 -0.010 0.000 0.560 45 Q CB 0.024 28.756 28.738 -0.010 0.000 0.306 45 Q HN 0.706 nan 8.270 nan 0.000 0.874 46 N N 1.918 120.612 118.700 -0.010 0.000 2.640 46 N HA 0.155 4.896 4.740 0.000 0.000 0.262 46 N C -1.283 174.220 175.510 -0.012 0.000 1.174 46 N CA -0.340 52.706 53.050 -0.008 0.000 0.791 46 N CB 0.984 39.468 38.487 -0.005 0.000 1.279 46 N HN 0.153 nan 8.380 nan 0.000 0.535 47 N N 2.429 121.122 118.700 -0.011 0.000 1.437 47 N HA -0.148 4.592 4.740 0.000 0.000 0.365 47 N C -1.474 174.022 175.510 -0.023 0.000 1.215 47 N CA -0.130 52.908 53.050 -0.021 0.000 0.804 47 N CB 0.449 38.912 38.487 -0.039 0.000 1.029 47 N HN 0.335 nan 8.380 nan 0.000 0.526 48 P HA -0.135 nan 4.420 nan 0.000 0.235 48 P C -0.027 177.255 177.300 -0.031 0.000 1.166 48 P CA 1.036 64.109 63.100 -0.045 0.000 0.760 48 P CB 0.021 31.708 31.700 -0.021 0.000 0.815 49 Y N -4.992 115.217 120.300 -0.152 0.000 2.778 49 Y HA -0.203 4.348 4.550 0.000 0.000 0.466 49 Y C 0.172 175.770 175.900 -0.503 0.000 1.317 49 Y CA -0.572 57.361 58.100 -0.277 0.000 2.349 49 Y CB -1.348 36.995 38.460 -0.194 0.000 1.193 49 Y HN -0.342 nan 8.280 nan 0.000 0.589 50 L N 1.888 122.992 121.223 -0.199 0.000 4.547 50 L HA -0.291 4.050 4.340 0.000 0.000 0.575 50 L C 0.621 177.241 176.870 -0.417 0.000 1.002 50 L CA 1.438 56.144 54.840 -0.223 0.000 0.607 50 L CB -1.402 40.646 42.059 -0.019 0.000 0.414 50 L HN 0.450 nan 8.230 nan 0.000 1.116 51 F N 0.815 120.817 119.950 0.087 0.000 2.720 51 F HA 0.227 4.754 4.527 0.000 0.000 0.301 51 F C 1.684 177.544 175.800 0.100 0.000 1.103 51 F CA -0.065 57.982 58.000 0.078 0.000 1.291 51 F CB 0.063 39.085 39.000 0.036 0.000 1.086 51 F HN 0.424 nan 8.300 nan 0.000 0.592 52 R N 1.208 121.841 120.500 0.222 0.000 2.347 52 R HA 0.380 4.721 4.340 0.000 0.000 0.304 52 R C -0.792 175.591 176.300 0.138 0.000 1.072 52 R CA 0.269 56.468 56.100 0.165 0.000 0.980 52 R CB 0.467 30.844 30.300 0.128 0.000 0.986 52 R HN -0.042 nan 8.270 nan 0.000 0.448 53 S N 3.669 119.460 115.700 0.152 0.000 2.620 53 S HA 0.115 4.586 4.470 0.000 0.000 0.244 53 S C -0.051 174.646 174.600 0.161 0.000 1.192 53 S CA -0.755 57.528 58.200 0.139 0.000 1.148 53 S CB 1.185 64.477 63.200 0.153 0.000 1.106 53 S HN 0.662 nan 8.310 nan 0.000 0.474 54 N N 1.811 120.592 118.700 0.135 0.000 2.373 54 N HA 0.129 4.870 4.740 0.000 0.000 0.181 54 N C -0.166 175.475 175.510 0.218 0.000 1.082 54 N CA 0.432 53.577 53.050 0.157 0.000 0.885 54 N CB 0.198 38.737 38.487 0.088 0.000 0.977 54 N HN 0.222 nan 8.380 nan 0.000 0.462 55 K N 0.390 120.897 120.400 0.180 0.000 2.267 55 K HA 0.243 4.563 4.320 0.000 0.000 0.282 55 K C -1.330 175.389 176.600 0.198 0.000 1.078 55 K CA -0.143 56.248 56.287 0.173 0.000 0.903 55 K CB -0.220 32.328 32.500 0.080 0.000 1.111 55 K HN -0.101 nan 8.250 nan 0.000 0.475 56 F N 5.091 125.029 119.950 -0.019 0.000 2.361 56 F HA 0.322 4.850 4.527 0.000 0.000 0.364 56 F C -0.044 175.741 175.800 -0.025 0.000 1.117 56 F CA -1.178 56.809 58.000 -0.022 0.000 1.071 56 F CB 0.384 39.384 39.000 0.000 0.000 1.188 56 F HN 0.235 nan 8.300 nan 0.000 0.464 57 L N 1.788 123.052 121.223 0.068 0.000 2.483 57 L HA 0.282 4.622 4.340 0.000 0.000 0.275 57 L C 0.644 177.531 176.870 0.027 0.000 1.220 57 L CA -0.264 54.589 54.840 0.021 0.000 0.833 57 L CB -0.260 41.777 42.059 -0.037 0.000 1.102 57 L HN 0.472 nan 8.230 nan 0.000 0.490 58 T N 2.738 117.288 114.554 -0.007 0.000 2.987 58 T HA 0.182 4.532 4.350 0.000 0.000 0.288 58 T C 1.164 175.810 174.700 -0.090 0.000 0.981 58 T CA -0.424 61.664 62.100 -0.020 0.000 1.031 58 T CB 0.427 69.299 68.868 0.007 0.000 0.976 58 T HN 0.385 nan 8.240 nan 0.000 0.612 59 L N 1.977 123.163 121.223 -0.062 0.000 1.948 59 L HA 0.192 4.532 4.340 0.000 0.000 0.212 59 L C 0.729 177.437 176.870 -0.270 0.000 1.074 59 L CA 1.906 56.644 54.840 -0.171 0.000 0.753 59 L CB -0.269 41.807 42.059 0.028 0.000 0.888 59 L HN 0.645 nan 8.230 nan 0.000 0.432 60 F N -1.385 118.571 119.950 0.009 0.000 2.457 60 F HA 0.236 4.764 4.527 0.000 0.000 0.384 60 F C 0.629 176.411 175.800 -0.028 0.000 1.464 60 F CA -1.004 56.979 58.000 -0.028 0.000 1.060 60 F CB -0.153 38.814 39.000 -0.056 0.000 1.699 60 F HN -0.189 nan 8.300 nan 0.000 0.497 61 K N 1.713 122.189 120.400 0.126 0.000 2.174 61 K HA 0.147 4.467 4.320 0.000 0.000 0.247 61 K C 0.498 177.104 176.600 0.010 0.000 1.056 61 K CA 0.957 57.279 56.287 0.059 0.000 0.799 61 K CB 0.354 32.871 32.500 0.029 0.000 1.066 61 K HN 0.579 nan 8.250 nan 0.000 0.530 62 N N -1.532 117.149 118.700 -0.032 0.000 3.386 62 N HA -0.108 4.633 4.740 0.000 0.000 0.305 62 N C -0.757 174.700 175.510 -0.088 0.000 1.380 62 N CA -0.570 52.427 53.050 -0.089 0.000 0.832 62 N CB 0.304 38.696 38.487 -0.158 0.000 1.714 62 N HN 0.483 nan 8.380 nan 0.000 0.419 63 Q N -1.060 118.666 119.800 -0.123 0.000 2.482 63 Q HA 0.101 4.441 4.340 0.000 0.000 0.209 63 Q C -0.241 175.889 176.000 0.215 0.000 0.961 63 Q CA 0.927 56.752 55.803 0.037 0.000 0.945 63 Q CB -0.126 28.669 28.738 0.095 0.000 1.012 63 Q HN 0.636 nan 8.270 nan 0.000 0.515 64 H N -3.914 115.158 119.070 0.003 0.000 3.334 64 H HA 0.406 4.962 4.556 0.000 0.000 0.256 64 H C 0.127 175.457 175.328 0.003 0.000 1.162 64 H CA 0.256 56.305 56.048 0.002 0.000 1.030 64 H CB -0.253 29.513 29.762 0.008 0.000 2.151 64 H HN 0.135 nan 8.280 nan 0.000 0.742 65 G N -0.346 108.433 108.800 -0.036 0.000 3.086 65 G HA2 0.577 4.537 3.960 0.000 0.000 0.282 65 G HA3 0.577 4.537 3.960 0.000 0.000 0.282 65 G C -1.262 173.629 174.900 -0.015 0.000 1.343 65 G CA -0.789 44.299 45.100 -0.019 0.000 0.895 65 G HN 0.211 nan 8.290 nan 0.000 0.557 66 S N -2.006 113.712 115.700 0.030 0.000 2.714 66 S HA 0.480 4.950 4.470 0.000 0.000 0.284 66 S C -2.498 172.225 174.600 0.205 0.000 1.019 66 S CA -0.428 57.810 58.200 0.063 0.000 0.856 66 S CB 1.376 64.568 63.200 -0.014 0.000 1.075 66 S HN 1.511 nan 8.310 nan 0.000 0.455 67 L N 3.562 124.912 121.223 0.212 0.000 2.753 67 L HA 0.617 4.957 4.340 0.000 0.000 0.259 67 L C -1.374 175.627 176.870 0.219 0.000 0.958 67 L CA 0.090 55.104 54.840 0.290 0.000 0.955 67 L CB 1.238 43.517 42.059 0.366 0.000 1.317 67 L HN 0.717 nan 8.230 nan 0.000 0.436 68 R N 3.597 124.252 120.500 0.259 0.000 2.711 68 R HA 0.863 5.203 4.340 0.000 0.000 0.284 68 R C -1.415 175.036 176.300 0.252 0.000 0.968 68 R CA -0.871 55.392 56.100 0.271 0.000 0.924 68 R CB 2.298 32.828 30.300 0.383 0.000 1.162 68 R HN 0.510 nan 8.270 nan 0.000 0.465 69 L N 3.137 124.418 121.223 0.097 0.000 2.377 69 L HA 0.403 4.743 4.340 0.000 0.000 0.270 69 L C -1.340 175.358 176.870 -0.286 0.000 0.991 69 L CA -0.935 53.857 54.840 -0.080 0.000 0.851 69 L CB 1.377 43.403 42.059 -0.055 0.000 1.218 69 L HN 0.555 nan 8.230 nan 0.000 0.420 70 L N 4.436 125.246 121.223 -0.689 0.000 2.525 70 L HA 0.207 4.547 4.340 0.000 0.000 0.278 70 L C 0.596 177.162 176.870 -0.506 0.000 1.218 70 L CA 0.588 54.899 54.840 -0.882 0.000 0.878 70 L CB 0.565 41.898 42.059 -1.209 0.000 1.127 70 L HN 0.911 nan 8.230 nan 0.000 0.492 71 Q N 4.373 123.950 119.800 -0.372 0.000 2.540 71 Q HA -0.004 4.336 4.340 0.000 0.000 0.256 71 Q C -0.214 175.576 176.000 -0.350 0.000 1.084 71 Q CA -0.106 55.533 55.803 -0.272 0.000 0.956 71 Q CB 0.248 28.888 28.738 -0.163 0.000 1.303 71 Q HN 0.661 nan 8.270 nan 0.000 0.509 72 R N 1.602 121.975 120.500 -0.212 0.000 2.483 72 R HA -0.034 4.307 4.340 0.000 0.000 0.329 72 R C 0.058 176.309 176.300 -0.083 0.000 0.961 72 R CA 0.015 56.031 56.100 -0.140 0.000 1.041 72 R CB -0.019 30.247 30.300 -0.056 0.000 0.930 72 R HN 0.713 nan 8.270 nan 0.000 0.413 73 F N 2.028 121.990 119.950 0.019 0.000 2.106 73 F HA -0.368 4.159 4.527 0.000 0.000 0.299 73 F C 2.008 177.828 175.800 0.033 0.000 1.082 73 F CA 1.798 59.824 58.000 0.044 0.000 1.244 73 F CB -0.273 38.782 39.000 0.091 0.000 0.997 73 F HN 0.611 nan 8.300 nan 0.000 0.486 74 N N 0.183 119.006 118.700 0.204 0.000 2.346 74 N HA -0.028 4.712 4.740 0.000 0.000 0.225 74 N C 0.979 176.525 175.510 0.059 0.000 1.144 74 N CA 0.296 53.417 53.050 0.118 0.000 0.837 74 N CB -0.181 38.371 38.487 0.110 0.000 1.069 74 N HN 0.402 nan 8.380 nan 0.000 0.487 75 E N 0.399 120.621 120.200 0.036 0.000 2.076 75 E HA -0.069 4.282 4.350 0.000 0.000 0.190 75 E C 0.380 176.985 176.600 0.008 0.000 0.979 75 E CA 1.097 57.502 56.400 0.008 0.000 0.807 75 E CB 0.294 29.984 29.700 -0.016 0.000 0.761 75 E HN 0.239 nan 8.360 nan 0.000 0.454 76 D N -1.120 119.287 120.400 0.012 0.000 2.394 76 D HA 0.030 4.670 4.640 0.000 0.000 0.226 76 D C 0.133 176.438 176.300 0.008 0.000 0.990 76 D CA 0.659 54.662 54.000 0.005 0.000 0.902 76 D CB 0.551 41.351 40.800 -0.000 0.000 1.038 76 D HN -0.020 nan 8.370 nan 0.000 0.499 77 T N -0.404 114.159 114.554 0.015 0.000 2.895 77 T HA 0.148 4.498 4.350 0.000 0.000 0.283 77 T C 0.511 175.231 174.700 0.033 0.000 1.014 77 T CA -0.562 61.545 62.100 0.011 0.000 1.037 77 T CB 1.668 70.510 68.868 -0.044 0.000 1.006 77 T HN -0.157 nan 8.240 nan 0.000 0.468 78 E N 2.400 122.625 120.200 0.041 0.000 2.318 78 E HA 0.032 4.382 4.350 0.000 0.000 0.193 78 E C 1.415 178.047 176.600 0.053 0.000 0.998 78 E CA 0.622 57.051 56.400 0.049 0.000 0.859 78 E CB 0.204 29.936 29.700 0.054 0.000 0.812 78 E HN 0.609 nan 8.360 nan 0.000 0.492 79 K N 0.296 120.722 120.400 0.044 0.000 2.057 79 K HA -0.082 4.238 4.320 0.000 0.000 0.207 79 K C 1.214 177.881 176.600 0.111 0.000 1.049 79 K CA 1.114 57.434 56.287 0.055 0.000 0.931 79 K CB -0.128 32.363 32.500 -0.015 0.000 0.714 79 K HN 0.095 nan 8.250 nan 0.000 0.440 80 L N -0.118 121.178 121.223 0.122 0.000 2.783 80 L HA 0.308 4.648 4.340 0.000 0.000 0.235 80 L C 0.927 177.861 176.870 0.106 0.000 1.260 80 L CA -0.051 54.872 54.840 0.138 0.000 1.184 80 L CB 0.465 42.627 42.059 0.172 0.000 1.472 80 L HN -0.050 nan 8.230 nan 0.000 0.426 81 E N 2.168 122.420 120.200 0.086 0.000 2.106 81 E HA -0.184 4.167 4.350 0.000 0.000 0.192 81 E C 1.381 178.028 176.600 0.080 0.000 0.984 81 E CA 1.298 57.744 56.400 0.077 0.000 0.806 81 E CB 0.231 29.966 29.700 0.059 0.000 0.750 81 E HN 0.906 nan 8.360 nan 0.000 0.458 82 N N 0.685 119.430 118.700 0.075 0.000 2.573 82 N HA -0.158 4.582 4.740 0.000 0.000 0.187 82 N C 1.247 176.852 175.510 0.158 0.000 1.107 82 N CA 0.590 53.695 53.050 0.092 0.000 0.918 82 N CB -0.386 38.144 38.487 0.071 0.000 0.966 82 N HN 0.225 nan 8.380 nan 0.000 0.448 83 L N 0.499 121.805 121.223 0.139 0.000 2.928 83 L HA 0.299 4.640 4.340 0.000 0.000 0.246 83 L C 1.685 178.729 176.870 0.290 0.000 1.239 83 L CA -0.288 54.681 54.840 0.215 0.000 1.035 83 L CB 0.105 42.083 42.059 -0.135 0.000 1.360 83 L HN 0.157 nan 8.230 nan 0.000 0.529 84 R N -1.058 119.541 120.500 0.165 0.000 2.075 84 R HA -0.031 4.309 4.340 0.000 0.000 0.226 84 R C 0.501 176.819 176.300 0.031 0.000 1.114 84 R CA 0.894 57.065 56.100 0.118 0.000 0.972 84 R CB -0.321 30.016 30.300 0.061 0.000 0.869 84 R HN 0.169 nan 8.270 nan 0.000 0.437 85 D N 0.240 120.553 120.400 -0.145 0.000 2.344 85 D HA 0.048 4.689 4.640 0.000 0.000 0.242 85 D C -0.641 175.369 176.300 -0.482 0.000 1.159 85 D CA 0.564 54.383 54.000 -0.301 0.000 0.859 85 D CB -0.047 40.546 40.800 -0.345 0.000 0.925 85 D HN 0.259 nan 8.370 nan 0.000 0.510 86 Y N -0.405 119.916 120.300 0.036 0.000 2.545 86 Y HA 0.550 5.101 4.550 0.000 0.000 0.348 86 Y C 0.580 176.490 175.900 0.018 0.000 1.002 86 Y CA -1.223 56.830 58.100 -0.079 0.000 1.039 86 Y CB 1.810 40.207 38.460 -0.106 0.000 1.271 86 Y HN -0.377 nan 8.280 nan 0.000 0.467 87 R N 0.887 121.372 120.500 -0.026 0.000 2.668 87 R HA 0.624 4.964 4.340 0.000 0.000 0.272 87 R C -1.912 174.322 176.300 -0.109 0.000 1.019 87 R CA -1.074 54.977 56.100 -0.081 0.000 0.894 87 R CB 2.418 32.645 30.300 -0.122 0.000 1.228 87 R HN 0.513 nan 8.270 nan 0.000 0.460 88 V N 3.602 123.475 119.914 -0.069 0.000 2.417 88 V HA 0.438 4.558 4.120 0.000 0.000 0.291 88 V C -0.826 175.228 176.094 -0.066 0.000 1.024 88 V CA -0.750 61.580 62.300 0.050 0.000 0.861 88 V CB 1.662 33.568 31.823 0.138 0.000 0.985 88 V HN 0.425 nan 8.190 nan 0.000 0.436 89 L N 5.175 126.460 121.223 0.103 0.000 2.342 89 L HA 0.536 4.876 4.340 0.000 0.000 0.276 89 L C -0.133 176.935 176.870 0.329 0.000 0.997 89 L CA -0.121 54.822 54.840 0.170 0.000 0.838 89 L CB 1.559 43.716 42.059 0.164 0.000 1.224 89 L HN 0.559 nan 8.230 nan 0.000 0.416 90 E N 2.320 122.818 120.200 0.496 0.000 2.146 90 E HA 0.377 4.727 4.350 0.000 0.000 0.282 90 E C -1.603 175.213 176.600 0.360 0.000 0.989 90 E CA -0.483 56.182 56.400 0.441 0.000 0.799 90 E CB 1.093 31.042 29.700 0.414 0.000 1.088 90 E HN 0.443 nan 8.360 nan 0.000 0.397 91 Y N 4.364 124.768 120.300 0.173 0.000 2.361 91 Y HA 0.510 5.060 4.550 0.000 0.000 0.337 91 Y C -1.259 174.706 175.900 0.108 0.000 0.965 91 Y CA -1.301 56.884 58.100 0.142 0.000 1.091 91 Y CB 0.812 39.369 38.460 0.161 0.000 1.182 91 Y HN 0.656 nan 8.280 nan 0.000 0.450 92 C N 5.268 124.272 119.300 -0.494 0.000 2.562 92 C HA 0.950 5.410 4.460 0.000 0.000 0.332 92 C C -0.700 173.961 174.990 -0.548 0.000 1.201 92 C CA 0.279 59.002 59.018 -0.491 0.000 1.803 92 C CB 0.950 28.569 27.740 -0.202 0.000 2.328 92 C HN 1.178 nan 8.230 nan 0.000 0.500 93 S N 3.506 118.996 115.700 -0.349 0.000 2.537 93 S HA 0.515 4.985 4.470 0.000 0.000 0.271 93 S C -1.073 173.507 174.600 -0.034 0.000 1.148 93 S CA -0.748 57.363 58.200 -0.149 0.000 0.868 93 S CB 1.150 64.299 63.200 -0.085 0.000 1.115 93 S HN 0.952 nan 8.310 nan 0.000 0.461 94 K N 1.091 121.510 120.400 0.032 0.000 2.462 94 K HA 0.432 4.752 4.320 0.000 0.000 0.257 94 K C -2.409 174.214 176.600 0.038 0.000 1.062 94 K CA -1.676 54.631 56.287 0.034 0.000 0.923 94 K CB -0.398 32.133 32.500 0.051 0.000 1.210 94 K HN 0.436 nan 8.250 nan 0.000 0.502 95 P HA 0.079 nan 4.420 nan 0.000 0.277 95 P C -1.134 176.179 177.300 0.022 0.000 1.271 95 P CA -0.229 62.885 63.100 0.023 0.000 0.795 95 P CB 0.038 31.744 31.700 0.010 0.000 1.101 96 N N -1.748 116.970 118.700 0.030 0.000 2.678 96 N HA -0.138 4.602 4.740 0.000 0.000 0.268 96 N C -0.734 174.804 175.510 0.045 0.000 1.010 96 N CA 0.998 54.066 53.050 0.028 0.000 0.784 96 N CB -1.433 37.056 38.487 0.004 0.000 0.905 96 N HN 0.544 nan 8.380 nan 0.000 0.552 97 T N -2.539 112.074 114.554 0.098 0.000 2.868 97 T HA 0.688 5.039 4.350 0.000 0.000 0.306 97 T C -0.437 174.365 174.700 0.170 0.000 1.224 97 T CA -1.161 61.030 62.100 0.153 0.000 1.012 97 T CB 2.231 71.227 68.868 0.214 0.000 1.221 97 T HN 0.270 nan 8.240 nan 0.000 0.499 98 L N 0.571 121.896 121.223 0.169 0.000 2.256 98 L HA 0.868 5.208 4.340 0.000 0.000 0.261 98 L C -1.600 175.384 176.870 0.190 0.000 1.022 98 L CA -1.263 53.688 54.840 0.186 0.000 0.828 98 L CB 1.913 44.063 42.059 0.152 0.000 1.374 98 L HN 0.746 nan 8.230 nan 0.000 0.436 99 L N 3.829 125.180 121.223 0.213 0.000 2.442 99 L HA 0.421 4.761 4.340 0.000 0.000 0.261 99 L C -0.822 176.180 176.870 0.220 0.000 1.000 99 L CA -0.540 54.408 54.840 0.179 0.000 0.882 99 L CB 1.160 43.289 42.059 0.118 0.000 1.207 99 L HN 0.733 nan 8.230 nan 0.000 0.443 100 L N 6.250 127.575 121.223 0.169 0.000 2.605 100 L HA 0.017 4.357 4.340 0.000 0.000 0.296 100 L C -1.594 175.482 176.870 0.344 0.000 1.255 100 L CA -1.042 53.905 54.840 0.178 0.000 0.879 100 L CB -0.291 41.807 42.059 0.065 0.000 1.124 100 L HN 0.427 nan 8.230 nan 0.000 0.507 101 P HA -0.056 nan 4.420 nan 0.000 0.264 101 P C -0.895 176.433 177.300 0.046 0.000 1.179 101 P CA 0.655 63.827 63.100 0.119 0.000 0.763 101 P CB 0.353 32.118 31.700 0.109 0.000 0.806 102 H N 0.061 118.882 119.070 -0.415 0.000 3.024 102 H HA 0.327 4.883 4.556 0.000 0.000 0.324 102 H C -1.141 173.918 175.328 -0.448 0.000 1.347 102 H CA -0.778 54.877 56.048 -0.653 0.000 1.182 102 H CB 0.826 29.548 29.762 -1.733 0.000 1.889 102 H HN 0.684 nan 8.280 nan 0.000 0.528 103 H N 0.598 119.496 119.070 -0.286 0.000 2.651 103 H HA 0.681 5.237 4.556 0.000 0.000 0.353 103 H C -1.065 174.285 175.328 0.037 0.000 1.178 103 H CA -0.728 55.232 56.048 -0.146 0.000 1.224 103 H CB 2.374 32.135 29.762 -0.002 0.000 1.702 103 H HN 0.499 nan 8.280 nan 0.000 0.550 104 S N -0.052 115.831 115.700 0.306 0.000 2.607 104 S HA 0.091 4.561 4.470 0.000 0.000 0.303 104 S C 0.137 174.894 174.600 0.261 0.000 1.086 104 S CA -0.587 57.774 58.200 0.267 0.000 0.995 104 S CB 1.156 64.486 63.200 0.217 0.000 1.084 104 S HN 0.802 nan 8.310 nan 0.000 0.507 105 D N 1.439 121.935 120.400 0.160 0.000 2.358 105 D HA 0.239 4.880 4.640 0.000 0.000 0.224 105 D C 0.036 176.148 176.300 -0.313 0.000 1.123 105 D CA -0.117 53.881 54.000 -0.003 0.000 0.833 105 D CB 0.044 40.859 40.800 0.024 0.000 0.946 105 D HN 0.160 nan 8.370 nan 0.000 0.505 106 S N -0.417 115.179 115.700 -0.172 0.000 2.634 106 S HA 0.334 4.804 4.470 0.000 0.000 0.296 106 S C -1.097 173.509 174.600 0.010 0.000 1.104 106 S CA -0.785 57.270 58.200 -0.241 0.000 0.920 106 S CB 2.005 65.125 63.200 -0.134 0.000 1.111 106 S HN -0.022 nan 8.310 nan 0.000 0.493 107 D N 1.686 122.153 120.400 0.111 0.000 2.312 107 D HA 0.475 5.115 4.640 0.000 0.000 0.252 107 D C -0.790 175.578 176.300 0.113 0.000 1.150 107 D CA 0.180 54.290 54.000 0.183 0.000 0.870 107 D CB 0.468 41.419 40.800 0.252 0.000 1.153 107 D HN 0.236 nan 8.370 nan 0.000 0.457 108 L N 2.469 123.748 121.223 0.094 0.000 2.346 108 L HA 0.512 4.853 4.340 0.000 0.000 0.274 108 L C -0.740 176.182 176.870 0.088 0.000 1.007 108 L CA -1.182 53.712 54.840 0.089 0.000 0.818 108 L CB 1.725 43.829 42.059 0.076 0.000 1.284 108 L HN 0.156 nan 8.230 nan 0.000 0.424 109 L N 3.150 124.466 121.223 0.155 0.000 2.333 109 L HA 0.636 4.976 4.340 0.000 0.000 0.280 109 L C -0.850 176.100 176.870 0.133 0.000 1.004 109 L CA -0.231 54.692 54.840 0.139 0.000 0.820 109 L CB 1.808 43.988 42.059 0.202 0.000 1.247 109 L HN 0.294 nan 8.230 nan 0.000 0.416 110 V N 5.794 125.744 119.914 0.060 0.000 2.713 110 V HA 0.629 4.749 4.120 0.000 0.000 0.307 110 V C -0.674 175.462 176.094 0.069 0.000 1.052 110 V CA -0.542 61.799 62.300 0.068 0.000 0.967 110 V CB 1.947 33.775 31.823 0.009 0.000 1.019 110 V HN 0.715 nan 8.190 nan 0.000 0.459 111 L N 3.761 125.044 121.223 0.101 0.000 2.493 111 L HA 0.508 4.849 4.340 0.000 0.000 0.265 111 L C -0.717 176.211 176.870 0.095 0.000 0.954 111 L CA -0.158 54.731 54.840 0.082 0.000 0.844 111 L CB 2.432 44.539 42.059 0.080 0.000 1.302 111 L HN 0.388 nan 8.230 nan 0.000 0.405 112 V N 5.539 125.495 119.914 0.071 0.000 2.353 112 V HA 0.196 4.316 4.120 0.000 0.000 0.264 112 V C 1.027 177.154 176.094 0.056 0.000 1.049 112 V CA -0.123 62.221 62.300 0.072 0.000 0.896 112 V CB 0.808 32.669 31.823 0.063 0.000 1.025 112 V HN 0.697 nan 8.190 nan 0.000 0.475 113 L N 2.587 123.846 121.223 0.061 0.000 2.202 113 L HA 0.346 4.687 4.340 0.000 0.000 0.205 113 L C 1.004 177.893 176.870 0.031 0.000 1.083 113 L CA 0.931 55.798 54.840 0.044 0.000 0.790 113 L CB 0.242 42.330 42.059 0.048 0.000 0.942 113 L HN 0.623 nan 8.230 nan 0.000 0.452 114 E N -0.923 119.297 120.200 0.032 0.000 2.347 114 E HA 0.453 4.803 4.350 0.000 0.000 0.285 114 E C -0.713 175.903 176.600 0.028 0.000 0.925 114 E CA 0.262 56.676 56.400 0.022 0.000 0.779 114 E CB 1.877 31.582 29.700 0.009 0.000 1.233 114 E HN 0.107 nan 8.360 nan 0.000 0.414 115 G N 2.779 111.596 108.800 0.028 0.000 2.384 115 G HA2 -0.125 3.835 3.960 0.000 0.000 0.204 115 G HA3 -0.125 3.835 3.960 0.000 0.000 0.204 115 G C -1.166 173.759 174.900 0.043 0.000 1.237 115 G CA -0.151 44.969 45.100 0.034 0.000 1.060 115 G HN 0.585 nan 8.290 nan 0.000 0.514 116 Q N -0.469 119.363 119.800 0.053 0.000 2.353 116 Q HA 0.691 5.032 4.340 0.000 0.000 0.275 116 Q C -0.470 175.578 176.000 0.080 0.000 1.029 116 Q CA -0.051 55.788 55.803 0.060 0.000 0.848 116 Q CB 1.753 30.521 28.738 0.049 0.000 1.390 116 Q HN 2.142 nan 8.270 nan 0.000 0.401 117 A N 2.656 125.531 122.820 0.091 0.000 2.539 117 A HA 0.939 5.259 4.320 0.000 0.000 0.272 117 A C -1.502 176.147 177.584 0.109 0.000 1.286 117 A CA -0.648 51.459 52.037 0.116 0.000 0.792 117 A CB 1.370 20.457 19.000 0.145 0.000 1.355 117 A HN 0.567 nan 8.150 nan 0.000 0.472 118 I N -0.485 120.159 120.570 0.123 0.000 2.651 118 I HA 0.306 4.476 4.170 0.000 0.000 0.287 118 I C -1.390 174.783 176.117 0.093 0.000 1.244 118 I CA 0.269 61.629 61.300 0.101 0.000 1.061 118 I CB 1.942 39.995 38.000 0.089 0.000 1.286 118 I HN 0.449 nan 8.210 nan 0.000 0.434 119 L N 7.475 128.750 121.223 0.088 0.000 2.276 119 L HA 0.658 4.999 4.340 0.000 0.000 0.286 119 L C -0.767 176.054 176.870 -0.081 0.000 1.024 119 L CA -0.362 54.519 54.840 0.069 0.000 0.826 119 L CB 1.152 43.298 42.059 0.145 0.000 1.211 119 L HN 0.355 nan 8.230 nan 0.000 0.422 120 V N 5.941 125.665 119.914 -0.317 0.000 2.481 120 V HA 0.408 4.528 4.120 0.000 0.000 0.286 120 V C -0.428 175.504 176.094 -0.270 0.000 1.042 120 V CA -0.569 61.446 62.300 -0.474 0.000 0.928 120 V CB 1.797 33.087 31.823 -0.889 0.000 0.986 120 V HN 0.439 nan 8.190 nan 0.000 0.462 121 L N 5.569 126.712 121.223 -0.134 0.000 2.345 121 L HA 0.486 4.826 4.340 0.000 0.000 0.274 121 L C -0.317 176.574 176.870 0.035 0.000 0.999 121 L CA 0.082 54.939 54.840 0.029 0.000 0.849 121 L CB 1.823 43.933 42.059 0.084 0.000 1.220 121 L HN 0.404 nan 8.230 nan 0.000 0.422 122 V N 4.274 124.246 119.914 0.097 0.000 2.406 122 V HA 0.435 4.555 4.120 0.000 0.000 0.272 122 V C -0.146 176.004 176.094 0.093 0.000 1.043 122 V CA -0.567 61.794 62.300 0.102 0.000 0.915 122 V CB 1.158 33.072 31.823 0.153 0.000 0.988 122 V HN 0.911 nan 8.190 nan 0.000 0.466 123 N N 5.590 124.330 118.700 0.066 0.000 2.381 123 N HA 0.617 5.357 4.740 0.000 0.000 0.294 123 N C -2.197 173.342 175.510 0.048 0.000 1.216 123 N CA -1.940 51.141 53.050 0.053 0.000 0.803 123 N CB 0.726 39.236 38.487 0.040 0.000 1.372 123 N HN 0.215 nan 8.380 nan 0.000 0.500 124 P HA -0.085 nan 4.420 nan 0.000 0.229 124 P C -0.454 176.864 177.300 0.029 0.000 1.150 124 P CA 1.307 64.428 63.100 0.035 0.000 0.765 124 P CB 0.209 31.924 31.700 0.025 0.000 0.783 125 D N -1.787 118.628 120.400 0.026 0.000 2.520 125 D HA 0.361 5.001 4.640 0.000 0.000 0.223 125 D C 0.607 176.918 176.300 0.019 0.000 1.186 125 D CA 0.231 54.243 54.000 0.020 0.000 0.821 125 D CB 0.909 41.717 40.800 0.014 0.000 1.072 125 D HN 0.127 nan 8.370 nan 0.000 0.518 126 G N 0.027 108.841 108.800 0.023 0.000 2.313 126 G HA2 0.308 4.268 3.960 0.000 0.000 0.296 126 G HA3 0.308 4.268 3.960 0.000 0.000 0.296 126 G C -1.629 173.282 174.900 0.019 0.000 1.356 126 G CA -1.098 44.013 45.100 0.019 0.000 0.833 126 G HN 0.028 nan 8.290 nan 0.000 0.552 127 R N 0.266 120.770 120.500 0.006 0.000 2.778 127 R HA 0.726 5.066 4.340 0.000 0.000 0.277 127 R C -1.788 174.468 176.300 -0.074 0.000 0.977 127 R CA -0.801 55.292 56.100 -0.012 0.000 0.950 127 R CB 2.213 32.524 30.300 0.019 0.000 1.165 127 R HN 0.452 nan 8.270 nan 0.000 0.474 128 D N 1.564 121.873 120.400 -0.150 0.000 2.502 128 D HA 0.316 4.956 4.640 0.000 0.000 0.249 128 D C -0.754 175.201 176.300 -0.576 0.000 1.092 128 D CA -0.260 53.554 54.000 -0.309 0.000 0.839 128 D CB 2.503 43.149 40.800 -0.256 0.000 1.264 128 D HN 0.440 nan 8.370 nan 0.000 0.511 129 T N 2.060 116.248 114.554 -0.610 0.000 2.792 129 T HA 0.503 4.854 4.350 0.000 0.000 0.280 129 T C -0.537 173.790 174.700 -0.622 0.000 0.990 129 T CA -0.595 61.177 62.100 -0.546 0.000 0.960 129 T CB 0.525 69.253 68.868 -0.233 0.000 0.939 129 T HN 0.157 nan 8.240 nan 0.000 0.439 130 Y N 0.939 121.216 120.300 -0.038 0.000 2.598 130 Y HA 0.630 5.180 4.550 0.000 0.000 0.340 130 Y C 0.176 176.073 175.900 -0.005 0.000 1.038 130 Y CA -1.858 56.229 58.100 -0.021 0.000 1.100 130 Y CB 1.368 39.812 38.460 -0.027 0.000 1.281 130 Y HN 0.486 nan 8.280 nan 0.000 0.488 131 K N 1.432 121.947 120.400 0.192 0.000 2.404 131 K HA 0.508 4.828 4.320 0.000 0.000 0.257 131 K C -1.694 174.964 176.600 0.098 0.000 1.026 131 K CA -0.419 55.938 56.287 0.116 0.000 0.951 131 K CB 0.410 32.961 32.500 0.086 0.000 1.203 131 K HN 0.331 nan 8.250 nan 0.000 0.446 132 L N 3.350 124.630 121.223 0.095 0.000 2.350 132 L HA 0.470 4.810 4.340 0.000 0.000 0.275 132 L C 0.139 177.048 176.870 0.064 0.000 1.099 132 L CA -0.239 54.644 54.840 0.071 0.000 0.808 132 L CB 0.279 42.374 42.059 0.061 0.000 1.149 132 L HN 0.922 nan 8.230 nan 0.000 0.442 133 D N 1.880 122.309 120.400 0.048 0.000 2.601 133 D HA 0.119 4.759 4.640 0.000 0.000 0.230 133 D C -0.394 175.926 176.300 0.034 0.000 1.106 133 D CA -0.706 53.319 54.000 0.042 0.000 0.873 133 D CB 1.410 42.232 40.800 0.037 0.000 1.515 133 D HN 0.391 nan 8.370 nan 0.000 0.468 134 Q N 0.196 120.015 119.800 0.031 0.000 3.649 134 Q HA -0.151 4.189 4.340 0.000 0.000 0.376 134 Q C 1.244 177.256 176.000 0.021 0.000 1.200 134 Q CA 2.239 58.057 55.803 0.026 0.000 1.043 134 Q CB -0.373 28.378 28.738 0.022 0.000 1.248 134 Q HN 1.018 nan 8.270 nan 0.000 0.553 135 G N 3.838 112.651 108.800 0.022 0.000 2.257 135 G HA2 -0.294 3.667 3.960 0.000 0.000 0.267 135 G HA3 -0.294 3.667 3.960 0.000 0.000 0.267 135 G C -0.045 174.861 174.900 0.011 0.000 0.984 135 G CA 0.377 45.485 45.100 0.015 0.000 0.626 135 G HN 0.685 nan 8.290 nan 0.000 0.540 136 D N 1.397 121.805 120.400 0.014 0.000 2.525 136 D HA 0.506 5.146 4.640 0.000 0.000 0.235 136 D C 0.581 176.881 176.300 0.001 0.000 1.137 136 D CA 1.486 55.489 54.000 0.005 0.000 0.868 136 D CB 1.029 41.837 40.800 0.014 0.000 1.180 136 D HN 0.959 nan 8.370 nan 0.000 0.465 137 A N 2.607 125.415 122.820 -0.020 0.000 2.435 137 A HA 0.757 5.078 4.320 0.000 0.000 0.304 137 A C -0.879 176.667 177.584 -0.064 0.000 1.064 137 A CA -0.646 51.376 52.037 -0.025 0.000 0.727 137 A CB 1.325 20.314 19.000 -0.019 0.000 1.284 137 A HN 0.519 nan 8.150 nan 0.000 0.415 138 I N 0.662 121.188 120.570 -0.073 0.000 2.827 138 I HA 0.457 4.628 4.170 0.000 0.000 0.298 138 I C -0.786 175.270 176.117 -0.102 0.000 1.235 138 I CA -0.517 60.702 61.300 -0.134 0.000 1.021 138 I CB 2.017 39.877 38.000 -0.234 0.000 1.259 138 I HN 0.603 nan 8.210 nan 0.000 0.427 139 K N 8.303 128.639 120.400 -0.106 0.000 2.292 139 K HA 0.441 4.761 4.320 0.000 0.000 0.270 139 K C -1.247 175.300 176.600 -0.088 0.000 1.062 139 K CA -0.432 55.819 56.287 -0.060 0.000 0.916 139 K CB 0.514 33.004 32.500 -0.017 0.000 1.166 139 K HN 0.630 nan 8.250 nan 0.000 0.458 140 I N 4.062 124.560 120.570 -0.120 0.000 2.379 140 I HA -0.015 4.155 4.170 0.000 0.000 0.290 140 I C 0.558 176.655 176.117 -0.033 0.000 1.063 140 I CA -0.231 60.970 61.300 -0.165 0.000 1.351 140 I CB 0.987 38.721 38.000 -0.445 0.000 1.410 140 I HN 0.561 nan 8.210 nan 0.000 0.505 141 Q N 5.833 125.632 119.800 -0.000 0.000 2.271 141 Q HA 0.305 4.645 4.340 0.000 0.000 0.273 141 Q C 0.053 176.120 176.000 0.112 0.000 1.051 141 Q CA -0.319 55.519 55.803 0.058 0.000 0.901 141 Q CB 0.902 29.662 28.738 0.037 0.000 1.174 141 Q HN 0.744 nan 8.270 nan 0.000 0.385 142 A N 3.791 126.729 122.820 0.196 0.000 2.598 142 A HA 0.314 4.634 4.320 0.000 0.000 0.239 142 A C 1.296 178.987 177.584 0.178 0.000 1.032 142 A CA 0.890 53.071 52.037 0.241 0.000 0.760 142 A CB -0.771 18.480 19.000 0.419 0.000 0.946 142 A HN 1.498 nan 8.150 nan 0.000 0.512 143 G N 1.740 110.608 108.800 0.113 0.000 2.175 143 G HA2 -0.165 3.795 3.960 0.000 0.000 0.244 143 G HA3 -0.165 3.795 3.960 0.000 0.000 0.244 143 G C 0.384 175.262 174.900 -0.036 0.000 0.982 143 G CA 0.784 45.854 45.100 -0.050 0.000 0.641 143 G HN 2.093 nan 8.290 nan 0.000 0.527 144 T N 1.336 115.948 114.554 0.096 0.000 2.727 144 T HA 0.607 4.957 4.350 0.000 0.000 0.298 144 T C -2.127 172.702 174.700 0.215 0.000 0.942 144 T CA -1.599 60.572 62.100 0.120 0.000 0.997 144 T CB 2.305 71.233 68.868 0.101 0.000 0.917 144 T HN 0.207 nan 8.240 nan 0.000 0.487 145 P HA 0.355 nan 4.420 nan 0.000 0.268 145 P C -0.720 176.695 177.300 0.191 0.000 1.205 145 P CA -0.251 62.938 63.100 0.148 0.000 0.771 145 P CB 0.052 31.853 31.700 0.167 0.000 0.858 146 F N 1.117 121.023 119.950 -0.075 0.000 2.669 146 F HA 0.569 5.096 4.527 0.000 0.000 0.315 146 F C -2.155 173.663 175.800 0.030 0.000 1.109 146 F CA -1.557 56.414 58.000 -0.049 0.000 1.028 146 F CB 0.691 39.638 39.000 -0.088 0.000 1.287 146 F HN 0.354 nan 8.300 nan 0.000 0.452 147 Y N 3.950 124.338 120.300 0.148 0.000 2.350 147 Y HA 0.811 5.361 4.550 0.000 0.000 0.338 147 Y C -1.698 174.353 175.900 0.251 0.000 0.961 147 Y CA -1.817 56.351 58.100 0.114 0.000 1.100 147 Y CB 1.687 40.196 38.460 0.082 0.000 1.179 147 Y HN 0.895 nan 8.280 nan 0.000 0.454 148 L N 5.966 127.406 121.223 0.362 0.000 2.296 148 L HA 0.730 5.070 4.340 0.000 0.000 0.286 148 L C -1.484 175.572 176.870 0.311 0.000 1.023 148 L CA -0.821 54.204 54.840 0.310 0.000 0.812 148 L CB 0.709 42.975 42.059 0.345 0.000 1.223 148 L HN 0.843 nan 8.230 nan 0.000 0.421 149 I N 3.660 124.391 120.570 0.269 0.000 3.067 149 I HA 0.482 4.653 4.170 0.000 0.000 0.312 149 I C -0.860 175.378 176.117 0.202 0.000 1.073 149 I CA -0.903 60.545 61.300 0.247 0.000 1.016 149 I CB 2.400 40.547 38.000 0.245 0.000 1.227 149 I HN 0.809 nan 8.210 nan 0.000 0.456 150 N N 3.840 122.643 118.700 0.172 0.000 2.549 150 N HA 0.396 5.136 4.740 0.000 0.000 0.281 150 N C -2.828 172.743 175.510 0.102 0.000 1.084 150 N CA -1.369 51.761 53.050 0.133 0.000 0.862 150 N CB 1.907 40.469 38.487 0.126 0.000 1.333 150 N HN 0.101 nan 8.380 nan 0.000 0.523 151 P HA 0.098 nan 4.420 nan 0.000 0.270 151 P C 0.324 177.656 177.300 0.054 0.000 1.223 151 P CA 0.172 63.315 63.100 0.071 0.000 0.785 151 P CB 0.776 32.514 31.700 0.064 0.000 0.923 152 D N 2.217 122.643 120.400 0.045 0.000 5.445 152 D HA -0.387 4.253 4.640 0.000 0.000 0.419 152 D C 0.576 176.890 176.300 0.022 0.000 1.719 152 D CA 2.826 56.845 54.000 0.031 0.000 1.134 152 D CB -1.844 38.973 40.800 0.029 0.000 0.351 152 D HN 0.712 nan 8.370 nan 0.000 0.986 153 N N 1.300 120.014 118.700 0.023 0.000 2.328 153 N HA -0.185 4.555 4.740 0.000 0.000 0.221 153 N C 0.707 176.224 175.510 0.011 0.000 1.193 153 N CA 2.088 55.148 53.050 0.017 0.000 0.810 153 N CB -0.531 37.967 38.487 0.018 0.000 0.834 153 N HN 0.627 nan 8.380 nan 0.000 0.343 154 N N -3.941 114.765 118.700 0.010 0.000 2.036 154 N HA 0.079 4.819 4.740 0.000 0.000 0.228 154 N C -1.300 174.213 175.510 0.006 0.000 1.368 154 N CA -0.458 52.595 53.050 0.005 0.000 0.846 154 N CB 0.074 38.562 38.487 0.002 0.000 1.145 154 N HN 0.775 nan 8.380 nan 0.000 0.502 155 Q N 0.260 120.066 119.800 0.010 0.000 2.226 155 Q HA 0.540 4.881 4.340 0.000 0.000 0.256 155 Q C -0.843 175.164 176.000 0.011 0.000 0.962 155 Q CA -0.865 54.943 55.803 0.009 0.000 0.887 155 Q CB 0.989 29.734 28.738 0.011 0.000 1.282 155 Q HN 0.054 nan 8.270 nan 0.000 0.449 156 N N 0.823 119.526 118.700 0.005 0.000 2.531 156 N HA 0.559 5.299 4.740 0.000 0.000 0.301 156 N C -1.305 174.208 175.510 0.005 0.000 1.310 156 N CA -0.755 52.295 53.050 0.001 0.000 0.949 156 N CB 0.311 38.787 38.487 -0.017 0.000 1.111 156 N HN 0.577 nan 8.380 nan 0.000 0.565 157 L N -0.967 120.247 121.223 -0.015 0.000 2.409 157 L HA 0.532 4.872 4.340 0.000 0.000 0.272 157 L C -1.313 175.523 176.870 -0.057 0.000 0.980 157 L CA -0.375 54.463 54.840 -0.004 0.000 0.826 157 L CB 1.365 43.451 42.059 0.046 0.000 1.268 157 L HN 0.441 nan 8.230 nan 0.000 0.407 158 R N 6.261 126.757 120.500 -0.006 0.000 2.468 158 R HA 0.649 4.989 4.340 0.000 0.000 0.302 158 R C -1.305 175.038 176.300 0.072 0.000 1.041 158 R CA -0.491 55.605 56.100 -0.006 0.000 0.899 158 R CB 1.476 31.770 30.300 -0.009 0.000 1.167 158 R HN 0.634 nan 8.270 nan 0.000 0.483 159 I N 3.961 124.614 120.570 0.139 0.000 2.493 159 I HA 0.380 4.550 4.170 0.000 0.000 0.298 159 I C -0.389 175.872 176.117 0.240 0.000 0.998 159 I CA -1.036 60.402 61.300 0.230 0.000 1.137 159 I CB 2.157 40.388 38.000 0.384 0.000 1.310 159 I HN 0.400 nan 8.210 nan 0.000 0.445 160 L N 6.293 127.641 121.223 0.208 0.000 2.294 160 L HA 0.394 4.734 4.340 0.000 0.000 0.283 160 L C -0.493 176.519 176.870 0.237 0.000 1.015 160 L CA -0.540 54.434 54.840 0.224 0.000 0.831 160 L CB 0.581 42.748 42.059 0.180 0.000 1.217 160 L HN 0.527 nan 8.230 nan 0.000 0.420 161 K N 5.309 125.869 120.400 0.268 0.000 2.234 161 K HA 0.290 4.610 4.320 0.000 0.000 0.277 161 K C -1.247 175.527 176.600 0.291 0.000 1.038 161 K CA -0.407 56.029 56.287 0.248 0.000 0.888 161 K CB 1.689 34.323 32.500 0.223 0.000 1.091 161 K HN 0.330 nan 8.250 nan 0.000 0.467 162 F N 2.576 122.599 119.950 0.123 0.000 2.403 162 F HA 0.396 4.923 4.527 0.000 0.000 0.355 162 F C -0.636 175.256 175.800 0.153 0.000 1.119 162 F CA -0.709 57.371 58.000 0.133 0.000 1.007 162 F CB 0.929 39.993 39.000 0.107 0.000 1.194 162 F HN 0.522 nan 8.300 nan 0.000 0.443 163 A N 6.772 129.354 122.820 -0.396 0.000 2.301 163 A HA 0.668 4.988 4.320 0.000 0.000 0.298 163 A C -0.813 176.580 177.584 -0.318 0.000 1.185 163 A CA -0.481 51.404 52.037 -0.253 0.000 0.830 163 A CB 0.213 19.127 19.000 -0.143 0.000 1.112 163 A HN 0.706 nan 8.150 nan 0.000 0.508 164 I N 2.852 123.373 120.570 -0.083 0.000 2.330 164 I HA 0.239 4.409 4.170 0.000 0.000 0.286 164 I C 0.504 176.597 176.117 -0.041 0.000 1.025 164 I CA 0.222 61.526 61.300 0.008 0.000 1.197 164 I CB 1.642 39.748 38.000 0.177 0.000 1.358 164 I HN 0.677 nan 8.210 nan 0.000 0.467 165 T N 2.972 117.441 114.554 -0.142 0.000 2.845 165 T HA 0.468 4.818 4.350 0.000 0.000 0.288 165 T C 0.591 175.264 174.700 -0.046 0.000 0.980 165 T CA -0.534 61.474 62.100 -0.153 0.000 1.071 165 T CB 1.115 69.883 68.868 -0.166 0.000 0.941 165 T HN 0.458 nan 8.240 nan 0.000 0.487 166 F N 1.647 121.570 119.950 -0.045 0.000 2.539 166 F HA 0.297 4.824 4.527 0.000 0.000 0.277 166 F C 2.122 177.908 175.800 -0.023 0.000 0.925 166 F CA -0.616 57.363 58.000 -0.036 0.000 1.193 166 F CB -0.733 38.252 39.000 -0.026 0.000 1.128 166 F HN 0.467 nan 8.300 nan 0.000 0.740 167 R N 1.246 121.692 120.500 -0.090 0.000 2.397 167 R HA 0.092 4.432 4.340 0.000 0.000 0.213 167 R C -0.244 176.048 176.300 -0.014 0.000 1.102 167 R CA 0.720 56.824 56.100 0.007 0.000 1.040 167 R CB -0.709 29.612 30.300 0.034 0.000 0.844 167 R HN 0.585 nan 8.270 nan 0.000 0.478 168 R N -1.159 119.315 120.500 -0.044 0.000 4.599 168 R HA 0.165 4.505 4.340 0.000 0.000 0.243 168 R C -3.033 173.233 176.300 -0.056 0.000 1.010 168 R CA -1.282 54.797 56.100 -0.035 0.000 1.340 168 R CB 1.288 31.567 30.300 -0.036 0.000 1.223 168 R HN -0.011 nan 8.270 nan 0.000 0.609 169 P HA 0.181 nan 4.420 nan 0.000 0.276 169 P C 0.476 177.746 177.300 -0.050 0.000 1.253 169 P CA 1.169 64.235 63.100 -0.056 0.000 0.766 169 P CB 1.308 32.983 31.700 -0.042 0.000 0.845 170 G N 2.784 111.547 108.800 -0.063 0.000 2.579 170 G HA2 -0.242 3.718 3.960 0.000 0.000 0.222 170 G HA3 -0.242 3.718 3.960 0.000 0.000 0.222 170 G C 0.352 175.209 174.900 -0.071 0.000 1.201 170 G CA -0.005 45.062 45.100 -0.056 0.000 0.710 170 G HN 0.546 nan 8.290 nan 0.000 0.516 171 T N 1.376 115.889 114.554 -0.067 0.000 2.867 171 T HA 0.416 4.766 4.350 0.000 0.000 0.297 171 T C 0.088 174.739 174.700 -0.082 0.000 0.989 171 T CA 0.978 63.038 62.100 -0.068 0.000 1.159 171 T CB 1.772 70.609 68.868 -0.053 0.000 0.928 171 T HN 1.545 nan 8.240 nan 0.000 0.538 172 V N 4.056 123.929 119.914 -0.069 0.000 2.445 172 V HA 0.465 4.585 4.120 0.000 0.000 0.283 172 V C -1.146 174.924 176.094 -0.040 0.000 1.014 172 V CA -0.690 61.576 62.300 -0.058 0.000 0.852 172 V CB 1.547 33.336 31.823 -0.057 0.000 1.021 172 V HN 0.753 nan 8.190 nan 0.000 0.435 173 E N 4.479 124.661 120.200 -0.030 0.000 2.145 173 E HA 0.488 4.838 4.350 0.000 0.000 0.270 173 E C -1.248 175.327 176.600 -0.041 0.000 0.906 173 E CA -0.392 55.960 56.400 -0.080 0.000 0.761 173 E CB 2.055 31.686 29.700 -0.116 0.000 1.116 173 E HN 0.746 nan 8.360 nan 0.000 0.408 174 D N 2.644 122.989 120.400 -0.090 0.000 2.233 174 D HA 0.269 4.909 4.640 0.000 0.000 0.240 174 D C -0.464 175.694 176.300 -0.237 0.000 1.074 174 D CA -0.263 53.701 54.000 -0.060 0.000 0.838 174 D CB 0.914 41.661 40.800 -0.088 0.000 1.124 174 D HN 0.221 nan 8.370 nan 0.000 0.475 175 F N 1.921 121.664 119.950 -0.346 0.000 2.361 175 F HA 0.296 4.823 4.527 0.000 0.000 0.364 175 F C 0.132 175.787 175.800 -0.242 0.000 1.120 175 F CA -0.738 57.064 58.000 -0.330 0.000 1.102 175 F CB 0.637 39.210 39.000 -0.712 0.000 1.183 175 F HN 0.177 nan 8.300 nan 0.000 0.476 176 F N 3.986 124.035 119.950 0.165 0.000 2.384 176 F HA 0.195 4.722 4.527 0.000 0.000 0.338 176 F C 0.958 176.774 175.800 0.027 0.000 1.103 176 F CA -0.543 57.506 58.000 0.081 0.000 1.157 176 F CB 0.915 39.853 39.000 -0.103 0.000 1.167 176 F HN 0.281 nan 8.300 nan 0.000 0.529 177 L N 1.126 122.451 121.223 0.170 0.000 2.217 177 L HA -0.007 4.333 4.340 0.000 0.000 0.211 177 L C 0.824 177.652 176.870 -0.071 0.000 1.107 177 L CA 0.965 55.760 54.840 -0.076 0.000 0.783 177 L CB -1.375 40.665 42.059 -0.031 0.000 0.919 177 L HN 0.426 nan 8.230 nan 0.000 0.442 178 S N -0.880 114.821 115.700 0.001 0.000 2.537 178 S HA 0.292 4.762 4.470 0.000 0.000 0.275 178 S C 0.496 175.039 174.600 -0.094 0.000 1.272 178 S CA -0.530 57.628 58.200 -0.071 0.000 1.050 178 S CB 1.392 64.523 63.200 -0.114 0.000 0.961 178 S HN 0.095 nan 8.310 nan 0.000 0.496 179 S N 2.941 118.593 115.700 -0.081 0.000 2.416 179 S HA 0.520 4.990 4.470 0.000 0.000 0.287 179 S C 0.602 175.147 174.600 -0.092 0.000 1.139 179 S CA -0.648 57.511 58.200 -0.068 0.000 1.058 179 S CB 0.153 63.328 63.200 -0.041 0.000 0.967 179 S HN 0.891 nan 8.310 nan 0.000 0.495 180 T N 0.508 114.994 114.554 -0.113 0.000 2.864 180 T HA 0.521 4.872 4.350 0.000 0.000 0.289 180 T C 0.969 175.618 174.700 -0.084 0.000 1.082 180 T CA -0.938 61.085 62.100 -0.129 0.000 1.009 180 T CB 1.026 69.755 68.868 -0.231 0.000 1.234 180 T HN 0.215 nan 8.240 nan 0.000 0.526 181 K N 0.252 120.611 120.400 -0.068 0.000 2.090 181 K HA -0.234 4.086 4.320 0.000 0.000 0.218 181 K C 2.322 178.918 176.600 -0.007 0.000 1.055 181 K CA 2.219 58.487 56.287 -0.032 0.000 0.941 181 K CB -0.081 32.404 32.500 -0.024 0.000 0.722 181 K HN 0.481 nan 8.250 nan 0.000 0.458 182 R N -0.338 120.170 120.500 0.013 0.000 2.040 182 R HA 0.138 4.478 4.340 0.000 0.000 0.219 182 R C 0.817 177.148 176.300 0.052 0.000 1.216 182 R CA 0.426 56.565 56.100 0.066 0.000 0.952 182 R CB -1.147 29.270 30.300 0.195 0.000 0.833 182 R HN 0.152 nan 8.270 nan 0.000 0.456 183 L N 3.474 124.728 121.223 0.050 0.000 2.325 183 L HA 0.350 4.690 4.340 0.000 0.000 0.279 183 L C -2.284 174.573 176.870 -0.022 0.000 1.054 183 L CA -2.021 52.837 54.840 0.030 0.000 0.804 183 L CB 1.646 43.751 42.059 0.077 0.000 1.200 183 L HN 0.101 nan 8.230 nan 0.000 0.436 184 P HA 0.192 nan 4.420 nan 0.000 0.280 184 P C -1.308 175.999 177.300 0.011 0.000 1.272 184 P CA -0.695 62.403 63.100 -0.003 0.000 0.819 184 P CB 1.239 32.947 31.700 0.014 0.000 1.122 185 S N 0.382 116.077 115.700 -0.008 0.000 2.565 185 S HA 0.081 4.551 4.470 0.000 0.000 0.276 185 S C 1.232 175.831 174.600 -0.003 0.000 1.326 185 S CA -0.352 57.828 58.200 -0.032 0.000 1.045 185 S CB -0.306 62.836 63.200 -0.097 0.000 0.918 185 S HN 0.475 nan 8.310 nan 0.000 0.505 186 Y N 3.987 124.350 120.300 0.105 0.000 2.256 186 Y HA -0.033 4.517 4.550 0.000 0.000 0.288 186 Y C 1.358 177.251 175.900 -0.012 0.000 1.155 186 Y CA 1.150 59.295 58.100 0.075 0.000 1.203 186 Y CB -0.861 37.721 38.460 0.203 0.000 0.980 186 Y HN 0.582 nan 8.280 nan 0.000 0.530 187 L N 0.098 121.249 121.223 -0.119 0.000 2.642 187 L HA -0.102 4.238 4.340 0.000 0.000 0.236 187 L C 2.097 179.072 176.870 0.175 0.000 1.169 187 L CA 1.087 56.019 54.840 0.153 0.000 0.851 187 L CB -0.459 41.698 42.059 0.163 0.000 0.968 187 L HN 0.303 nan 8.230 nan 0.000 0.453 188 S N -1.003 114.737 115.700 0.066 0.000 2.556 188 S HA 0.222 4.692 4.470 0.000 0.000 0.216 188 S C 1.710 176.324 174.600 0.023 0.000 0.970 188 S CA 0.526 58.778 58.200 0.088 0.000 0.912 188 S CB 0.333 63.573 63.200 0.066 0.000 0.790 188 S HN 0.442 nan 8.310 nan 0.000 0.504 189 A N 0.185 122.930 122.820 -0.125 0.000 2.267 189 A HA 0.421 4.741 4.320 0.000 0.000 0.213 189 A C 0.135 177.592 177.584 -0.212 0.000 1.192 189 A CA -0.057 51.864 52.037 -0.194 0.000 0.851 189 A CB -0.111 18.778 19.000 -0.186 0.000 0.881 189 A HN 0.375 nan 8.150 nan 0.000 0.494 190 F N 0.481 120.504 119.950 0.121 0.000 2.370 190 F HA 0.436 4.964 4.527 0.000 0.000 0.324 190 F C 1.064 176.878 175.800 0.025 0.000 1.116 190 F CA -0.889 57.163 58.000 0.086 0.000 1.123 190 F CB 0.725 39.855 39.000 0.218 0.000 1.238 190 F HN -0.134 nan 8.300 nan 0.000 0.536 191 S N 1.174 116.936 115.700 0.103 0.000 2.572 191 S HA 0.042 4.512 4.470 0.000 0.000 0.279 191 S C 1.175 175.851 174.600 0.126 0.000 1.341 191 S CA -0.728 57.458 58.200 -0.023 0.000 1.043 191 S CB 0.678 63.715 63.200 -0.271 0.000 0.887 191 S HN 0.602 nan 8.310 nan 0.000 0.516 192 K N 2.455 122.880 120.400 0.042 0.000 2.160 192 K HA -0.215 4.105 4.320 0.000 0.000 0.206 192 K C 0.951 177.676 176.600 0.207 0.000 1.047 192 K CA 1.812 58.162 56.287 0.104 0.000 0.930 192 K CB -0.439 32.009 32.500 -0.087 0.000 0.720 192 K HN 0.430 nan 8.250 nan 0.000 0.450 193 N N 0.541 119.348 118.700 0.179 0.000 2.244 193 N HA -0.095 4.646 4.740 0.000 0.000 0.183 193 N C 1.319 177.068 175.510 0.398 0.000 1.016 193 N CA 0.981 54.180 53.050 0.248 0.000 0.866 193 N CB -0.283 38.345 38.487 0.234 0.000 0.980 193 N HN 0.087 nan 8.380 nan 0.000 0.430 194 F N 0.661 120.646 119.950 0.059 0.000 2.163 194 F HA 0.093 4.621 4.527 0.000 0.000 0.297 194 F C 1.838 177.626 175.800 -0.020 0.000 1.094 194 F CA 0.307 58.300 58.000 -0.012 0.000 1.290 194 F CB -0.577 38.397 39.000 -0.044 0.000 1.017 194 F HN -0.031 nan 8.300 nan 0.000 0.483 195 L N -0.163 121.245 121.223 0.308 0.000 2.201 195 L HA -0.133 4.207 4.340 0.000 0.000 0.212 195 L C 2.231 179.270 176.870 0.280 0.000 1.105 195 L CA 1.378 56.413 54.840 0.324 0.000 0.775 195 L CB -1.537 40.807 42.059 0.476 0.000 0.913 195 L HN 0.162 nan 8.230 nan 0.000 0.440 196 E N 0.156 120.493 120.200 0.229 0.000 2.021 196 E HA -0.093 4.257 4.350 0.000 0.000 0.189 196 E C 2.283 178.941 176.600 0.096 0.000 0.980 196 E CA 1.263 57.767 56.400 0.174 0.000 0.803 196 E CB -0.061 29.735 29.700 0.161 0.000 0.766 196 E HN 0.269 nan 8.360 nan 0.000 0.449 197 A N 0.436 123.288 122.820 0.052 0.000 1.869 197 A HA -0.286 4.034 4.320 0.000 0.000 0.218 197 A C 2.430 179.953 177.584 -0.102 0.000 1.203 197 A CA 2.582 54.597 52.037 -0.037 0.000 0.638 197 A CB -1.251 17.693 19.000 -0.093 0.000 0.831 197 A HN 0.351 nan 8.150 nan 0.000 0.450 198 S N -1.007 114.581 115.700 -0.186 0.000 2.378 198 S HA -0.224 4.246 4.470 0.000 0.000 0.221 198 S C 1.897 176.328 174.600 -0.283 0.000 1.037 198 S CA 1.970 59.967 58.200 -0.338 0.000 1.069 198 S CB -0.783 62.074 63.200 -0.572 0.000 1.006 198 S HN 0.616 nan 8.310 nan 0.000 0.423 199 Y N 1.099 121.393 120.300 -0.010 0.000 2.181 199 Y HA -0.023 4.527 4.550 0.000 0.000 0.288 199 Y C 1.132 177.030 175.900 -0.004 0.000 1.146 199 Y CA 0.729 58.828 58.100 -0.001 0.000 1.164 199 Y CB -0.435 38.032 38.460 0.010 0.000 0.982 199 Y HN 0.169 nan 8.280 nan 0.000 0.515 200 D N -0.143 120.340 120.400 0.137 0.000 2.737 200 D HA -0.156 4.485 4.640 0.000 0.000 0.243 200 D C -0.989 175.362 176.300 0.084 0.000 1.109 200 D CA 0.780 54.830 54.000 0.084 0.000 0.702 200 D CB -1.126 39.705 40.800 0.052 0.000 1.068 200 D HN 0.237 nan 8.370 nan 0.000 0.432 201 S N -0.489 115.268 115.700 0.095 0.000 2.588 201 S HA 0.691 5.162 4.470 0.000 0.000 0.269 201 S C -2.809 171.829 174.600 0.062 0.000 1.157 201 S CA -0.986 57.248 58.200 0.055 0.000 0.824 201 S CB 2.968 66.183 63.200 0.026 0.000 1.126 201 S HN -0.067 nan 8.310 nan 0.000 0.464 202 P HA 0.341 nan 4.420 nan 0.000 0.294 202 P C 0.079 177.394 177.300 0.026 0.000 1.294 202 P CA -0.515 62.617 63.100 0.053 0.000 0.827 202 P CB 0.374 32.098 31.700 0.040 0.000 0.992 203 Y N 3.123 123.458 120.300 0.059 0.000 2.144 203 Y HA -0.381 4.169 4.550 0.000 0.000 0.277 203 Y C 1.584 177.506 175.900 0.036 0.000 1.229 203 Y CA 2.233 60.368 58.100 0.059 0.000 1.144 203 Y CB -0.576 37.922 38.460 0.063 0.000 0.953 203 Y HN 0.360 nan 8.280 nan 0.000 0.515 204 D N -0.330 120.027 120.400 -0.072 0.000 2.178 204 D HA -0.168 4.472 4.640 0.000 0.000 0.201 204 D C 2.026 178.226 176.300 -0.167 0.000 0.980 204 D CA 1.464 55.403 54.000 -0.101 0.000 0.842 204 D CB -0.224 40.593 40.800 0.029 0.000 0.948 204 D HN 0.635 nan 8.370 nan 0.000 0.472 205 E N 0.012 120.124 120.200 -0.146 0.000 2.051 205 E HA -0.078 4.272 4.350 0.000 0.000 0.189 205 E C 2.215 178.691 176.600 -0.207 0.000 0.979 205 E CA 0.151 56.471 56.400 -0.134 0.000 0.803 205 E CB 0.171 29.822 29.700 -0.082 0.000 0.761 205 E HN 0.130 nan 8.360 nan 0.000 0.451 206 I N 1.485 121.893 120.570 -0.270 0.000 2.045 206 I HA -0.306 3.864 4.170 0.000 0.000 0.233 206 I C 2.586 178.467 176.117 -0.393 0.000 1.048 206 I CA 1.542 62.646 61.300 -0.327 0.000 1.313 206 I CB -0.408 37.446 38.000 -0.244 0.000 1.043 206 I HN 0.161 nan 8.210 nan 0.000 0.393 207 E N 0.310 120.082 120.200 -0.714 0.000 2.279 207 E HA -0.376 3.975 4.350 0.000 0.000 0.205 207 E C 2.080 178.540 176.600 -0.235 0.000 1.028 207 E CA 1.701 57.798 56.400 -0.505 0.000 0.830 207 E CB -0.020 29.348 29.700 -0.554 0.000 0.736 207 E HN 0.440 nan 8.360 nan 0.000 0.478 208 Q N -0.700 118.966 119.800 -0.224 0.000 2.167 208 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 208 Q C 0.823 176.751 176.000 -0.122 0.000 0.970 208 Q CA 1.769 57.489 55.803 -0.138 0.000 0.855 208 Q CB 0.475 29.154 28.738 -0.099 0.000 0.911 208 Q HN 0.195 nan 8.270 nan 0.000 0.438 209 T N -1.276 113.188 114.554 -0.151 0.000 3.374 209 T HA 0.364 4.714 4.350 0.000 0.000 0.267 209 T C -0.039 174.574 174.700 -0.145 0.000 0.996 209 T CA -0.289 61.729 62.100 -0.138 0.000 0.977 209 T CB 0.335 69.119 68.868 -0.140 0.000 1.149 209 T HN 0.009 nan 8.240 nan 0.000 0.517 210 L N 0.933 122.082 121.223 -0.123 0.000 2.741 210 L HA 0.680 5.020 4.340 0.000 0.000 0.217 210 L C -0.022 176.810 176.870 -0.064 0.000 1.579 210 L CA -0.492 54.294 54.840 -0.090 0.000 2.792 210 L CB -0.442 41.564 42.059 -0.088 0.000 2.589 210 L HN 0.240 nan 8.230 nan 0.000 0.856 211 L N 0.645 121.848 121.223 -0.033 0.000 2.347 211 L HA 0.381 4.721 4.340 0.000 0.000 0.249 211 L C -0.235 176.611 176.870 -0.040 0.000 1.260 211 L CA 0.507 55.334 54.840 -0.021 0.000 0.815 211 L CB -0.905 41.162 42.059 0.013 0.000 1.096 211 L HN 0.847 nan 8.230 nan 0.000 0.604 212 Q N -2.929 116.850 119.800 -0.035 0.000 3.044 212 Q HA 0.164 4.504 4.340 0.000 0.000 0.299 212 Q C -0.017 175.959 176.000 -0.039 0.000 0.896 212 Q CA 0.218 55.996 55.803 -0.041 0.000 0.802 212 Q CB -0.172 28.533 28.738 -0.055 0.000 1.649 212 Q HN 0.705 nan 8.270 nan 0.000 0.483 213 E N 0.694 120.872 120.200 -0.037 0.000 2.152 213 E HA -0.115 4.235 4.350 0.000 0.000 0.192 213 E C -0.352 176.220 176.600 -0.047 0.000 0.983 213 E CA 1.025 57.404 56.400 -0.035 0.000 0.818 213 E CB 0.208 29.892 29.700 -0.027 0.000 0.758 213 E HN 0.693 nan 8.360 nan 0.000 0.467 214 E N 1.351 121.516 120.200 -0.058 0.000 2.312 214 E HA -0.295 4.055 4.350 0.000 0.000 0.232 214 E C 1.386 177.942 176.600 -0.074 0.000 1.355 214 E CA 0.944 57.298 56.400 -0.077 0.000 0.713 214 E CB -0.832 28.803 29.700 -0.109 0.000 1.178 214 E HN 0.544 nan 8.360 nan 0.000 0.378 215 Q N -0.467 119.303 119.800 -0.050 0.000 2.204 215 Q HA -0.360 3.981 4.340 0.000 0.000 0.220 215 Q C 1.826 177.798 176.000 -0.048 0.000 1.064 215 Q CA 2.595 58.375 55.803 -0.038 0.000 0.946 215 Q CB -0.717 28.006 28.738 -0.025 0.000 1.083 215 Q HN 0.446 nan 8.270 nan 0.000 0.443 216 E N 1.279 121.447 120.200 -0.054 0.000 2.028 216 E HA 0.071 4.422 4.350 0.000 0.000 0.190 216 E C 1.153 177.682 176.600 -0.118 0.000 0.984 216 E CA 1.925 58.280 56.400 -0.076 0.000 0.800 216 E CB -0.275 29.393 29.700 -0.053 0.000 0.758 216 E HN 0.670 nan 8.360 nan 0.000 0.448 217 G N -1.374 107.342 108.800 -0.140 0.000 2.545 217 G HA2 -0.261 3.699 3.960 0.000 0.000 0.211 217 G HA3 -0.261 3.699 3.960 0.000 0.000 0.211 217 G C 0.698 175.424 174.900 -0.290 0.000 1.167 217 G CA -0.074 44.899 45.100 -0.212 0.000 1.151 217 G HN 0.256 nan 8.290 nan 0.000 0.581 218 V N 0.801 120.480 119.914 -0.391 0.000 3.052 218 V HA 0.305 4.425 4.120 0.000 0.000 0.254 218 V C 1.123 177.077 176.094 -0.234 0.000 1.100 218 V CA 1.589 63.588 62.300 -0.503 0.000 1.112 218 V CB -0.097 31.088 31.823 -1.064 0.000 0.738 218 V HN 0.388 nan 8.190 nan 0.000 0.469 219 I N 0.105 120.597 120.570 -0.131 0.000 2.412 219 I HA 0.247 4.417 4.170 0.000 0.000 0.279 219 I C 0.103 176.205 176.117 -0.026 0.000 1.063 219 I CA 0.177 61.471 61.300 -0.009 0.000 1.193 219 I CB 1.308 39.338 38.000 0.050 0.000 1.370 219 I HN -0.096 nan 8.210 nan 0.000 0.479 220 V N 5.364 125.300 119.914 0.037 0.000 3.697 220 V HA 0.254 4.375 4.120 0.000 0.000 0.285 220 V C 0.194 176.415 176.094 0.212 0.000 1.041 220 V CA -0.195 62.155 62.300 0.084 0.000 1.045 220 V CB 1.701 33.546 31.823 0.036 0.000 1.227 220 V HN 0.676 nan 8.190 nan 0.000 0.448 221 K N 1.788 122.291 120.400 0.173 0.000 2.376 221 K HA 0.402 4.722 4.320 0.000 0.000 0.257 221 K C -0.523 176.110 176.600 0.056 0.000 0.939 221 K CA -0.546 55.808 56.287 0.111 0.000 0.809 221 K CB 1.236 33.721 32.500 -0.025 0.000 1.121 221 K HN 0.455 nan 8.250 nan 0.000 0.425 222 M N 7.211 126.843 119.600 0.053 0.000 3.183 222 M HA 0.011 4.492 4.480 0.000 0.000 0.266 222 M C -1.629 174.682 176.300 0.019 0.000 1.649 222 M CA -1.809 53.517 55.300 0.043 0.000 1.654 222 M CB -0.691 31.944 32.600 0.058 0.000 1.479 222 M HN 0.520 nan 8.290 nan 0.000 0.499 223 P HA -0.254 nan 4.420 nan 0.000 0.230 223 P C 0.430 177.730 177.300 0.000 0.000 1.150 223 P CA 1.864 64.965 63.100 0.003 0.000 0.933 223 P CB 0.150 31.850 31.700 0.000 0.000 0.785 224 K N 0.000 120.404 120.400 0.007 0.000 2.780 224 K HA 0.000 4.320 4.320 0.000 0.000 0.191 224 K CA 0.000 56.291 56.287 0.007 0.000 0.838 224 K CB 0.000 32.503 32.500 0.005 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543