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 1baf_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPG LVKPSQSQSL TcTVTGYSIT SDYAWNWIRQ FPGNKLEWMG DATA SEQUENCE YMSYSGSTRY NPSLRSRISI TRDTSKNQFF LQLKSVTTED TATYFcARGW DATA SEQUENCE PLAYWGQGTQ VSVSEAKTTP PSVYPLAPGS AAQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSPR PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVPRDC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.238 176.300 -0.104 0.000 2.045 1 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 V N 0.416 120.157 119.914 -0.289 0.000 2.732 2 V HA 0.034 nan 4.120 nan 0.000 0.297 2 V C -0.996 175.026 176.094 -0.120 0.000 1.060 2 V CA -0.728 61.400 62.300 -0.287 0.000 1.038 2 V CB 0.545 31.964 31.823 -0.673 0.000 1.003 2 V HN 0.056 7.974 8.190 -0.452 0.000 0.481 3 Q N 5.004 124.799 119.800 -0.010 0.000 2.274 3 Q HA 0.355 nan 4.340 nan 0.000 0.268 3 Q C -2.108 173.940 176.000 0.081 0.000 1.015 3 Q CA -0.426 55.407 55.803 0.050 0.000 0.775 3 Q CB 3.588 32.349 28.738 0.037 0.000 1.256 3 Q HN 0.434 8.710 8.270 0.009 0.000 0.442 4 L N 6.828 128.117 121.223 0.111 0.000 2.305 4 L HA 0.478 nan 4.340 nan 0.000 0.284 4 L C -2.069 174.844 176.870 0.071 0.000 1.013 4 L CA -0.344 54.560 54.840 0.107 0.000 0.819 4 L CB 1.604 43.754 42.059 0.151 0.000 1.227 4 L HN 0.484 8.792 8.230 0.130 0.000 0.417 5 Q N 4.250 124.063 119.800 0.023 0.000 2.347 5 Q HA 0.320 nan 4.340 nan 0.000 0.265 5 Q C -1.248 174.747 176.000 -0.010 0.000 1.024 5 Q CA -1.742 54.074 55.803 0.021 0.000 0.731 5 Q CB 2.523 31.273 28.738 0.020 0.000 1.245 5 Q HN 0.430 8.701 8.270 0.001 0.000 0.472 6 E N 5.009 125.222 120.200 0.021 0.000 2.312 6 E HA 0.566 nan 4.350 nan 0.000 0.259 6 E C -1.188 175.455 176.600 0.071 0.000 1.122 6 E CA -1.543 54.896 56.400 0.066 0.000 0.922 6 E CB 1.387 31.193 29.700 0.176 0.000 1.109 6 E HN 0.328 8.720 8.360 0.052 0.000 0.442 7 S N -1.402 114.352 115.700 0.089 0.000 2.671 7 S HA 0.210 nan 4.470 nan 0.000 0.270 7 S C -1.650 172.964 174.600 0.023 0.000 1.166 7 S CA -0.259 57.967 58.200 0.043 0.000 0.868 7 S CB 1.340 64.556 63.200 0.027 0.000 1.190 7 S HN 0.189 8.585 8.310 0.143 0.000 0.494 8 G N -1.494 107.302 108.800 -0.006 0.000 2.334 8 G HA2 -0.086 nan 3.960 nan 0.000 0.315 8 G HA3 -0.086 nan 3.960 nan 0.000 0.315 8 G C -3.066 171.803 174.900 -0.053 0.000 1.284 8 G CA -0.648 44.431 45.100 -0.035 0.000 0.985 8 G HN 0.064 8.351 8.290 -0.005 0.000 0.504 9 P HA 0.139 nan 4.420 nan 0.000 0.271 9 P C -0.509 176.752 177.300 -0.064 0.000 1.220 9 P CA -0.276 62.788 63.100 -0.061 0.000 0.768 9 P CB 0.466 32.129 31.700 -0.063 0.000 0.848 10 G N 1.727 110.501 108.800 -0.044 0.000 2.603 10 G HA2 -0.022 nan 3.960 nan 0.000 0.214 10 G HA3 -0.022 nan 3.960 nan 0.000 0.214 10 G C -1.220 173.672 174.900 -0.014 0.000 1.140 10 G CA 0.547 45.625 45.100 -0.037 0.000 0.800 10 G HN 0.330 8.597 8.290 -0.038 0.000 0.533 11 L N -0.662 120.564 121.223 0.005 0.000 2.362 11 L HA 0.723 nan 4.340 nan 0.000 0.275 11 L C -1.474 175.419 176.870 0.038 0.000 0.998 11 L CA -0.997 53.875 54.840 0.053 0.000 0.820 11 L CB 2.775 44.891 42.059 0.094 0.000 1.270 11 L HN -0.750 7.476 8.230 -0.006 0.000 0.415 12 V N 1.112 121.055 119.914 0.049 0.000 2.841 12 V HA 0.454 nan 4.120 nan 0.000 0.310 12 V C -1.392 174.723 176.094 0.034 0.000 1.090 12 V CA -2.468 59.844 62.300 0.020 0.000 0.930 12 V CB 2.918 34.731 31.823 -0.016 0.000 1.014 12 V HN 0.993 9.231 8.190 0.080 0.000 0.425 13 K N 2.439 122.850 120.400 0.018 0.000 2.205 13 K HA 0.477 nan 4.320 nan 0.000 0.279 13 K C -2.104 174.501 176.600 0.009 0.000 1.027 13 K CA -3.096 53.201 56.287 0.017 0.000 0.932 13 K CB 0.033 32.538 32.500 0.007 0.000 1.032 13 K HN -0.298 8.134 8.250 0.006 -0.178 0.466 14 P HA -0.283 nan 4.420 nan 0.000 0.263 14 P C -0.686 176.614 177.300 -0.000 0.000 1.168 14 P CA 1.598 64.704 63.100 0.010 0.000 0.759 14 P CB -0.012 31.694 31.700 0.010 0.000 0.782 15 S N -1.656 114.042 115.700 -0.002 0.000 2.691 15 S HA -0.554 nan 4.470 nan 0.000 0.262 15 S C -0.390 174.200 174.600 -0.016 0.000 1.284 15 S CA 1.777 59.971 58.200 -0.009 0.000 1.372 15 S CB -0.362 62.833 63.200 -0.009 0.000 1.693 15 S HN 0.692 8.899 8.310 0.002 0.105 0.647 16 Q N -0.165 119.625 119.800 -0.018 0.000 2.397 16 Q HA 0.049 nan 4.340 nan 0.000 0.193 16 Q C -1.304 174.673 176.000 -0.038 0.000 1.083 16 Q CA 0.321 56.108 55.803 -0.027 0.000 1.108 16 Q CB 1.234 29.957 28.738 -0.025 0.000 1.172 16 Q HN -0.397 7.756 8.270 -0.012 0.110 0.617 17 S N -2.439 113.230 115.700 -0.051 0.000 2.552 17 S HA 0.436 nan 4.470 nan 0.000 0.314 17 S C -1.587 172.957 174.600 -0.093 0.000 1.099 17 S CA -1.306 56.851 58.200 -0.071 0.000 1.070 17 S CB 1.025 64.181 63.200 -0.073 0.000 0.998 17 S HN -0.046 8.234 8.310 -0.049 0.000 0.474 18 Q N 5.302 125.030 119.800 -0.120 0.000 2.293 18 Q HA 0.136 nan 4.340 nan 0.000 0.251 18 Q C -1.344 174.542 176.000 -0.190 0.000 0.930 18 Q CA -0.419 55.288 55.803 -0.160 0.000 0.893 18 Q CB 1.956 30.566 28.738 -0.213 0.000 1.215 18 Q HN 0.335 8.534 8.270 -0.119 0.000 0.425 19 S N 3.336 118.929 115.700 -0.178 0.000 2.659 19 S HA 0.457 nan 4.470 nan 0.000 0.312 19 S C -1.097 173.397 174.600 -0.177 0.000 1.114 19 S CA -0.999 57.091 58.200 -0.183 0.000 1.063 19 S CB 0.936 64.052 63.200 -0.139 0.000 0.996 19 S HN 0.161 8.381 8.310 -0.150 0.000 0.478 20 L N 6.071 127.136 121.223 -0.263 0.000 2.343 20 L HA 0.378 nan 4.340 nan 0.000 0.275 20 L C -0.705 176.174 176.870 0.014 0.000 1.056 20 L CA -1.430 53.290 54.840 -0.200 0.000 0.804 20 L CB 1.103 42.912 42.059 -0.416 0.000 1.203 20 L HN 0.783 8.792 8.230 -0.368 0.000 0.440 21 T N 3.985 118.626 114.554 0.146 0.000 2.792 21 T HA 0.397 nan 4.350 nan 0.000 0.280 21 T C -1.871 172.882 174.700 0.089 0.000 0.990 21 T CA -0.036 62.185 62.100 0.202 0.000 0.960 21 T CB 1.250 70.239 68.868 0.202 0.000 0.939 21 T HN 0.094 8.391 8.240 0.094 0.000 0.439 22 c N 8.682 127.199 118.600 -0.138 0.000 2.273 22 c HA 0.638 nan 4.570 nan 0.000 0.328 22 c C -1.541 172.301 174.090 -0.412 0.000 1.275 22 c CA -1.975 54.095 56.329 -0.432 0.000 1.704 22 c CB 0.571 42.357 42.510 -1.207 0.000 2.326 22 c HN 0.677 8.767 8.230 -0.234 0.000 0.517 23 T N 9.242 123.674 114.554 -0.203 0.000 2.758 23 T HA 0.560 nan 4.350 nan 0.000 0.285 23 T C -1.902 172.755 174.700 -0.072 0.000 0.981 23 T CA -1.396 60.620 62.100 -0.139 0.000 0.965 23 T CB 1.678 70.499 68.868 -0.078 0.000 0.927 23 T HN 0.729 8.773 8.240 -0.139 0.112 0.448 24 V N 6.380 126.257 119.914 -0.062 0.000 2.483 24 V HA 0.844 nan 4.120 nan 0.000 0.295 24 V C -1.498 174.586 176.094 -0.018 0.000 1.035 24 V CA -2.594 59.700 62.300 -0.010 0.000 0.896 24 V CB 1.930 33.761 31.823 0.013 0.000 0.986 24 V HN -0.076 8.054 8.190 -0.100 0.000 0.447 25 T N 7.430 121.995 114.554 0.017 0.000 2.859 25 T HA 0.425 nan 4.350 nan 0.000 0.281 25 T C 0.020 174.741 174.700 0.035 0.000 1.005 25 T CA -0.701 61.408 62.100 0.016 0.000 1.025 25 T CB 2.045 70.921 68.868 0.015 0.000 0.977 25 T HN 0.813 8.965 8.240 0.036 0.110 0.458 26 G N 3.623 112.443 108.800 0.034 0.000 2.162 26 G HA2 -0.350 nan 3.960 nan 0.000 0.260 26 G HA3 -0.350 nan 3.960 nan 0.000 0.260 26 G C -2.004 172.984 174.900 0.147 0.000 0.976 26 G CA 1.113 46.245 45.100 0.054 0.000 0.655 26 G HN 0.447 8.748 8.290 0.018 0.000 0.533 27 Y N -2.533 117.757 120.300 -0.017 0.000 2.465 27 Y HA 0.086 nan 4.550 nan 0.000 0.323 27 Y C -2.125 173.782 175.900 0.012 0.000 1.191 27 Y CA -1.371 56.743 58.100 0.023 0.000 1.082 27 Y CB 2.155 40.663 38.460 0.079 0.000 1.334 27 Y HN -0.865 7.431 8.280 0.129 0.061 0.449 28 S N 3.301 118.735 115.700 -0.442 0.000 2.537 28 S HA 0.305 nan 4.470 nan 0.000 0.275 28 S C 1.412 175.873 174.600 -0.233 0.000 1.272 28 S CA -1.783 56.235 58.200 -0.303 0.000 1.050 28 S CB 1.054 64.083 63.200 -0.284 0.000 0.961 28 S HN 0.511 8.294 8.310 -0.877 0.000 0.496 29 I N 1.711 122.089 120.570 -0.321 0.000 3.551 29 I HA -0.033 nan 4.170 nan 0.000 0.307 29 I C -0.942 175.103 176.117 -0.120 0.000 1.215 29 I CA 0.466 61.455 61.300 -0.518 0.000 1.195 29 I CB -1.832 35.581 38.000 -0.978 0.000 0.998 29 I HN 0.043 8.367 8.210 -0.333 -0.314 0.510 30 T N -5.039 109.513 114.554 -0.002 0.000 2.986 30 T HA 0.234 nan 4.350 nan 0.000 0.264 30 T C 0.221 175.016 174.700 0.158 0.000 0.964 30 T CA -0.546 61.617 62.100 0.105 0.000 0.895 30 T CB 0.884 69.763 68.868 0.020 0.000 1.163 30 T HN -0.584 7.476 8.240 -0.082 0.130 0.517 31 S N 2.286 117.981 115.700 -0.007 0.000 2.474 31 S HA 0.218 nan 4.470 nan 0.000 0.320 31 S C -0.964 173.508 174.600 -0.214 0.000 1.067 31 S CA -1.145 56.964 58.200 -0.151 0.000 1.127 31 S CB 0.807 63.856 63.200 -0.252 0.000 0.971 31 S HN -0.616 7.659 8.310 -0.057 0.000 0.472 32 D N 5.659 125.618 120.400 -0.735 0.000 10.226 32 D HA -0.428 nan 4.640 nan 0.000 0.359 32 D C -1.914 174.100 176.300 -0.476 0.000 2.990 32 D CA 1.639 55.039 54.000 -0.999 0.000 2.347 32 D CB 0.484 40.760 40.800 -0.873 0.000 1.140 32 D HN 0.092 7.838 8.370 -1.039 0.000 1.059 33 Y N -6.342 113.819 120.300 -0.232 0.000 2.513 33 Y HA -0.442 nan 4.550 nan 0.000 0.021 33 Y C -1.535 174.168 175.900 -0.330 0.000 1.708 33 Y CA 0.590 58.489 58.100 -0.335 0.000 1.415 33 Y CB -0.008 38.090 38.460 -0.603 0.000 2.060 33 Y HN -0.039 7.633 8.280 -1.015 0.000 0.255 34 A N -0.510 121.985 122.820 -0.542 0.000 2.276 34 A HA 0.471 nan 4.320 nan 0.000 0.316 34 A C -1.952 175.071 177.584 -0.935 0.000 1.229 34 A CA -1.163 50.436 52.037 -0.730 0.000 0.851 34 A CB 1.340 19.602 19.000 -1.231 0.000 1.165 34 A HN 0.101 7.894 8.150 -0.595 0.000 0.513 35 W N 3.135 124.169 121.300 -0.444 0.000 2.288 35 W HA 0.106 nan 4.660 nan 0.000 0.325 35 W C -0.865 175.406 176.519 -0.413 0.000 1.019 35 W CA -1.568 55.391 57.345 -0.643 0.000 1.403 35 W CB 0.256 29.022 29.460 -1.158 0.000 1.226 35 W HN 0.898 8.945 8.180 -0.030 0.116 0.391 36 N N 2.015 120.609 118.700 -0.177 0.000 2.495 36 N HA 0.499 nan 4.740 nan 0.000 0.280 36 N C -1.695 173.863 175.510 0.081 0.000 1.168 36 N CA 0.094 53.200 53.050 0.092 0.000 0.978 36 N CB 2.415 40.956 38.487 0.090 0.000 1.191 36 N HN 0.475 8.634 8.380 -0.368 0.000 0.497 37 W N 0.189 121.623 121.300 0.223 0.000 2.411 37 W HA 0.492 nan 4.660 nan 0.000 0.317 37 W C -1.405 175.154 176.519 0.066 0.000 1.030 37 W CA -0.860 56.585 57.345 0.167 0.000 1.239 37 W CB 1.735 31.297 29.460 0.171 0.000 1.304 37 W HN 0.532 8.936 8.180 0.373 0.000 0.437 38 I N 3.557 124.337 120.570 0.350 0.000 2.608 38 I HA 0.767 nan 4.170 nan 0.000 0.295 38 I C -2.070 174.196 176.117 0.249 0.000 1.049 38 I CA -1.560 59.905 61.300 0.276 0.000 1.063 38 I CB 3.671 41.803 38.000 0.221 0.000 1.248 38 I HN 1.172 9.605 8.210 0.371 0.000 0.424 39 R N 3.365 123.868 120.500 0.006 0.000 2.670 39 R HA 0.761 nan 4.340 nan 0.000 0.289 39 R C -2.027 174.086 176.300 -0.313 0.000 0.965 39 R CA -2.299 53.603 56.100 -0.331 0.000 0.899 39 R CB 3.156 32.823 30.300 -1.054 0.000 1.173 39 R HN 0.819 9.097 8.270 0.012 0.000 0.456 40 Q N 2.884 122.558 119.800 -0.210 0.000 2.368 40 Q HA 0.479 nan 4.340 nan 0.000 0.263 40 Q C -1.069 174.834 176.000 -0.161 0.000 1.009 40 Q CA -1.624 54.139 55.803 -0.065 0.000 0.818 40 Q CB 2.511 31.420 28.738 0.285 0.000 1.239 40 Q HN 0.511 8.668 8.270 -0.188 0.000 0.464 41 F N 8.155 128.149 119.950 0.073 0.000 2.490 41 F HA 0.055 nan 4.527 nan 0.000 0.336 41 F C -1.456 174.390 175.800 0.076 0.000 1.178 41 F CA -0.767 57.271 58.000 0.063 0.000 1.301 41 F CB -0.850 38.185 39.000 0.059 0.000 1.175 41 F HN 0.640 8.885 8.300 -0.092 0.000 0.593 42 P HA -0.180 nan 4.420 nan 0.000 0.267 42 P C 0.352 177.752 177.300 0.165 0.000 1.200 42 P CA 0.564 63.774 63.100 0.184 0.000 0.772 42 P CB 0.308 32.109 31.700 0.168 0.000 0.855 43 G N 3.376 112.251 108.800 0.126 0.000 5.219 43 G HA2 -0.292 nan 3.960 nan 0.000 0.267 43 G HA3 -0.292 nan 3.960 nan 0.000 0.267 43 G C -0.469 174.495 174.900 0.106 0.000 1.495 43 G CA 0.678 45.842 45.100 0.106 0.000 0.988 43 G HN 0.492 8.851 8.290 0.115 0.000 0.707 44 N N -1.189 117.591 118.700 0.134 0.000 2.316 44 N HA -0.105 nan 4.740 nan 0.000 0.330 44 N C -1.254 174.348 175.510 0.153 0.000 0.973 44 N CA 0.352 53.474 53.050 0.120 0.000 0.895 44 N CB 0.916 39.453 38.487 0.083 0.000 2.211 44 N HN -0.084 8.345 8.380 0.170 0.054 0.955 45 K N 2.943 123.471 120.400 0.213 0.000 2.395 45 K HA -0.126 nan 4.320 nan 0.000 0.283 45 K C -1.273 175.498 176.600 0.285 0.000 1.068 45 K CA 0.304 56.748 56.287 0.262 0.000 1.039 45 K CB -0.027 32.663 32.500 0.317 0.000 0.924 45 K HN -0.164 8.218 8.250 0.220 0.000 0.468 46 L N 5.027 126.380 121.223 0.216 0.000 2.371 46 L HA 0.186 nan 4.340 nan 0.000 0.272 46 L C -0.816 176.201 176.870 0.246 0.000 1.124 46 L CA 0.036 55.002 54.840 0.210 0.000 0.816 46 L CB 0.764 42.956 42.059 0.222 0.000 1.129 46 L HN 0.215 8.555 8.230 0.184 0.000 0.448 47 E N 3.498 123.821 120.200 0.204 0.000 2.241 47 E HA 0.263 nan 4.350 nan 0.000 0.263 47 E C -1.891 174.886 176.600 0.295 0.000 0.882 47 E CA -1.988 54.571 56.400 0.265 0.000 0.769 47 E CB 3.873 33.748 29.700 0.292 0.000 1.185 47 E HN 0.452 8.765 8.360 0.104 0.109 0.415 48 W N 7.656 129.066 121.300 0.184 0.000 2.266 48 W HA 0.013 nan 4.660 nan 0.000 0.317 48 W C -1.264 175.382 176.519 0.212 0.000 1.310 48 W CA 0.657 58.123 57.345 0.203 0.000 1.207 48 W CB 0.565 30.158 29.460 0.221 0.000 1.199 48 W HN 0.602 9.075 8.180 0.488 0.000 0.544 49 M N 4.794 124.143 119.600 -0.419 0.000 2.615 49 M HA 0.146 nan 4.480 nan 0.000 0.262 49 M C -0.635 175.237 176.300 -0.713 0.000 1.198 49 M CA 1.611 56.689 55.300 -0.370 0.000 1.165 49 M CB 2.544 35.100 32.600 -0.074 0.000 1.310 49 M HN 0.397 8.493 8.290 -0.323 0.000 0.494 50 G N -5.020 103.071 108.800 -1.182 0.000 2.321 50 G HA2 0.208 nan 3.960 nan 0.000 0.298 50 G HA3 0.208 nan 3.960 nan 0.000 0.298 50 G C -3.214 171.616 174.900 -0.116 0.000 1.385 50 G CA 0.597 45.196 45.100 -0.835 0.000 0.856 50 G HN -0.814 6.733 8.290 -1.238 0.000 0.584 51 Y N -4.765 115.604 120.300 0.115 0.000 2.597 51 Y HA 0.945 nan 4.550 nan 0.000 0.340 51 Y C -2.768 173.202 175.900 0.116 0.000 1.097 51 Y CA -3.439 54.790 58.100 0.215 0.000 1.037 51 Y CB 3.141 41.792 38.460 0.317 0.000 1.305 51 Y HN 0.811 8.943 8.280 -0.245 0.000 0.463 52 M N 2.502 122.348 119.600 0.410 0.000 2.066 52 M HA 0.386 nan 4.480 nan 0.000 0.340 52 M C -0.608 175.878 176.300 0.310 0.000 1.053 52 M CA -1.604 53.880 55.300 0.306 0.000 0.983 52 M CB 2.450 35.159 32.600 0.182 0.000 1.520 52 M HN 0.564 8.935 8.290 0.304 0.101 0.428 53 S N 7.184 123.074 115.700 0.316 0.000 2.568 53 S HA -0.022 nan 4.470 nan 0.000 0.282 53 S C 1.819 176.496 174.600 0.129 0.000 1.338 53 S CA 0.249 58.536 58.200 0.146 0.000 1.045 53 S CB 0.229 63.453 63.200 0.039 0.000 0.873 53 S HN 0.756 9.309 8.310 0.406 0.000 0.516 54 Y N 0.397 120.805 120.300 0.179 0.000 2.283 54 Y HA -0.459 nan 4.550 nan 0.000 0.285 54 Y C 1.120 177.064 175.900 0.072 0.000 1.176 54 Y CA 2.632 60.828 58.100 0.159 0.000 1.229 54 Y CB -1.488 37.070 38.460 0.162 0.000 0.975 54 Y HN 0.105 8.756 8.280 0.618 0.000 0.537 55 S N -1.949 113.424 115.700 -0.545 0.000 2.489 55 S HA -0.259 nan 4.470 nan 0.000 0.228 55 S C 1.192 175.717 174.600 -0.124 0.000 0.995 55 S CA 0.449 58.449 58.200 -0.333 0.000 0.934 55 S CB 0.126 63.051 63.200 -0.457 0.000 0.771 55 S HN -0.271 7.399 8.310 -1.007 0.036 0.522 56 G N 1.134 109.893 108.800 -0.068 0.000 2.545 56 G HA2 -0.231 nan 3.960 nan 0.000 0.195 56 G HA3 -0.231 nan 3.960 nan 0.000 0.195 56 G C -0.973 173.941 174.900 0.024 0.000 1.009 56 G CA -0.331 44.769 45.100 -0.000 0.000 0.703 56 G HN -0.114 7.979 8.290 -0.076 0.152 0.479 57 S N 2.685 118.388 115.700 0.005 0.000 2.564 57 S HA 0.036 nan 4.470 nan 0.000 0.278 57 S C -0.551 174.076 174.600 0.045 0.000 1.333 57 S CA 1.047 59.262 58.200 0.025 0.000 1.048 57 S CB 1.569 64.783 63.200 0.024 0.000 0.900 57 S HN -0.657 7.629 8.310 -0.041 0.000 0.505 58 T N -3.302 111.221 114.554 -0.053 0.000 2.895 58 T HA 0.555 nan 4.350 nan 0.000 0.283 58 T C -1.028 173.388 174.700 -0.474 0.000 1.014 58 T CA -2.445 59.507 62.100 -0.247 0.000 1.037 58 T CB 2.326 70.948 68.868 -0.411 0.000 1.006 58 T HN 0.097 8.311 8.240 -0.042 0.000 0.468 59 R N 2.836 122.893 120.500 -0.739 0.000 2.621 59 R HA 0.447 nan 4.340 nan 0.000 0.292 59 R C -1.981 173.890 176.300 -0.714 0.000 0.969 59 R CA -1.227 54.465 56.100 -0.679 0.000 0.887 59 R CB 4.201 34.014 30.300 -0.812 0.000 1.180 59 R HN 0.229 8.063 8.270 -0.726 0.000 0.450 60 Y N 1.281 121.518 120.300 -0.105 0.000 2.536 60 Y HA 0.312 nan 4.550 nan 0.000 0.347 60 Y C -0.997 174.843 175.900 -0.099 0.000 1.000 60 Y CA -1.982 55.994 58.100 -0.207 0.000 1.051 60 Y CB 2.083 40.470 38.460 -0.121 0.000 1.259 60 Y HN -0.005 8.208 8.280 -0.112 0.000 0.468 61 N N 2.700 121.379 118.700 -0.034 0.000 2.411 61 N HA 0.084 nan 4.740 nan 0.000 0.265 61 N C -0.321 175.284 175.510 0.158 0.000 1.266 61 N CA -1.582 51.567 53.050 0.164 0.000 0.889 61 N CB 0.463 39.024 38.487 0.123 0.000 1.069 61 N HN 0.269 8.379 8.380 -0.252 0.119 0.476 62 P HA -0.206 nan 4.420 nan 0.000 0.218 62 P C -0.210 177.144 177.300 0.091 0.000 1.146 62 P CA 1.953 65.129 63.100 0.126 0.000 0.820 62 P CB -0.074 31.700 31.700 0.122 0.000 0.778 63 S N -1.679 114.076 115.700 0.092 0.000 2.395 63 S HA -0.064 nan 4.470 nan 0.000 0.225 63 S C 1.722 176.348 174.600 0.044 0.000 1.027 63 S CA 1.741 59.981 58.200 0.067 0.000 0.965 63 S CB 0.356 63.604 63.200 0.080 0.000 0.812 63 S HN -0.587 7.988 8.310 0.116 -0.195 0.482 64 L N 1.442 122.689 121.223 0.039 0.000 2.592 64 L HA 0.155 nan 4.340 nan 0.000 0.227 64 L C 1.901 178.725 176.870 -0.078 0.000 1.127 64 L CA 0.190 55.026 54.840 -0.007 0.000 0.884 64 L CB -0.513 41.547 42.059 0.002 0.000 1.065 64 L HN -0.319 7.947 8.230 0.060 0.000 0.457 65 R N 0.617 121.089 120.500 -0.046 0.000 2.200 65 R HA -0.223 4.117 4.340 0.000 0.000 0.234 65 R C 0.812 177.026 176.300 -0.144 0.000 1.127 65 R CA 1.886 57.930 56.100 -0.094 0.000 0.989 65 R CB 0.011 30.349 30.300 0.063 0.000 0.869 65 R HN 0.251 nan 8.270 nan 0.000 0.459 66 S N -0.563 115.083 115.700 -0.090 0.000 2.388 66 S HA -0.058 nan 4.470 nan 0.000 0.223 66 S C 1.810 176.345 174.600 -0.110 0.000 1.034 66 S CA 1.883 60.035 58.200 -0.081 0.000 0.963 66 S CB -0.037 63.138 63.200 -0.041 0.000 0.827 66 S HN 0.123 8.363 8.310 -0.057 0.036 0.481 67 R N 0.861 121.296 120.500 -0.107 0.000 2.075 67 R HA 0.069 4.409 4.340 0.000 0.000 0.226 67 R C 0.690 176.901 176.300 -0.148 0.000 1.114 67 R CA 0.895 56.934 56.100 -0.101 0.000 0.972 67 R CB 0.284 30.548 30.300 -0.060 0.000 0.869 67 R HN 0.039 nan 8.270 nan 0.000 0.437 68 I N -4.834 115.602 120.570 -0.223 0.000 2.793 68 I HA 0.477 nan 4.170 nan 0.000 0.313 68 I C -1.587 174.289 176.117 -0.401 0.000 0.998 68 I CA -1.486 59.658 61.300 -0.259 0.000 1.140 68 I CB 1.281 39.154 38.000 -0.211 0.000 1.327 68 I HN -0.309 7.757 8.210 -0.240 0.000 0.491 69 S N 0.920 116.471 115.700 -0.248 0.000 2.668 69 S HA 0.346 nan 4.470 nan 0.000 0.277 69 S C -1.800 172.853 174.600 0.089 0.000 1.170 69 S CA -0.819 57.298 58.200 -0.138 0.000 0.994 69 S CB 2.338 65.494 63.200 -0.073 0.000 1.051 69 S HN 0.108 8.311 8.310 -0.179 0.000 0.484 70 I N 8.479 129.263 120.570 0.356 0.000 2.412 70 I HA 0.533 nan 4.170 nan 0.000 0.296 70 I C -1.418 174.916 176.117 0.363 0.000 0.987 70 I CA -0.531 61.010 61.300 0.401 0.000 1.180 70 I CB 2.000 40.312 38.000 0.520 0.000 1.340 70 I HN -0.340 8.214 8.210 0.573 0.000 0.455 71 T N 3.713 118.510 114.554 0.405 0.000 2.787 71 T HA 0.500 nan 4.350 nan 0.000 0.297 71 T C -2.673 172.319 174.700 0.486 0.000 1.221 71 T CA -1.353 60.972 62.100 0.376 0.000 1.006 71 T CB 2.952 72.002 68.868 0.303 0.000 1.328 71 T HN 0.002 8.535 8.240 0.489 0.000 0.509 72 R N -2.917 117.822 120.500 0.399 0.000 2.764 72 R HA 0.683 nan 4.340 nan 0.000 0.270 72 R C -1.905 174.597 176.300 0.337 0.000 1.014 72 R CA -0.888 55.410 56.100 0.329 0.000 0.904 72 R CB 3.168 33.555 30.300 0.145 0.000 1.236 72 R HN 0.107 8.560 8.270 0.305 0.000 0.466 73 D N 1.348 121.892 120.400 0.239 0.000 2.408 73 D HA 0.302 nan 4.640 nan 0.000 0.261 73 D C 0.646 176.976 176.300 0.049 0.000 1.190 73 D CA -1.026 53.084 54.000 0.184 0.000 0.910 73 D CB 1.823 42.798 40.800 0.291 0.000 1.097 73 D HN 0.453 8.765 8.370 0.083 0.109 0.522 74 T N 1.308 115.877 114.554 0.025 0.000 2.962 74 T HA -0.152 nan 4.350 nan 0.000 0.270 74 T C 2.008 176.697 174.700 -0.019 0.000 1.088 74 T CA 2.447 64.535 62.100 -0.021 0.000 1.127 74 T CB -0.384 68.473 68.868 -0.018 0.000 0.883 74 T HN 0.486 8.754 8.240 0.047 0.000 0.493 75 S N 2.787 118.491 115.700 0.006 0.000 2.428 75 S HA -0.101 nan 4.470 nan 0.000 0.230 75 S C 0.924 175.523 174.600 -0.001 0.000 1.014 75 S CA 2.810 61.012 58.200 0.002 0.000 0.957 75 S CB -0.332 62.876 63.200 0.014 0.000 0.784 75 S HN -0.141 8.319 8.310 0.026 -0.135 0.499 76 K N -0.256 120.149 120.400 0.008 0.000 2.372 76 K HA 0.198 nan 4.320 nan 0.000 0.200 76 K C -1.199 175.377 176.600 -0.042 0.000 1.022 76 K CA -0.913 55.374 56.287 0.001 0.000 1.125 76 K CB 0.331 32.856 32.500 0.043 0.000 0.855 76 K HN -0.783 7.719 8.250 0.027 -0.236 0.524 77 N N 0.100 118.759 118.700 -0.069 0.000 2.705 77 N HA -0.445 nan 4.740 nan 0.000 0.255 77 N C -2.008 173.407 175.510 -0.159 0.000 1.008 77 N CA 1.087 54.062 53.050 -0.125 0.000 0.742 77 N CB -0.861 37.556 38.487 -0.118 0.000 0.906 77 N HN -0.499 7.657 8.380 -0.053 0.192 0.541 78 Q N -3.711 115.977 119.800 -0.185 0.000 2.375 78 Q HA 0.828 nan 4.340 nan 0.000 0.271 78 Q C -1.713 174.008 176.000 -0.466 0.000 1.074 78 Q CA -1.432 54.160 55.803 -0.353 0.000 0.808 78 Q CB 4.187 32.659 28.738 -0.445 0.000 1.327 78 Q HN -0.492 7.696 8.270 -0.136 0.000 0.441 79 F N -1.662 117.898 119.950 -0.649 0.000 2.577 79 F HA 0.999 nan 4.527 nan 0.000 0.318 79 F C -2.464 173.142 175.800 -0.323 0.000 1.065 79 F CA -2.820 54.904 58.000 -0.461 0.000 0.929 79 F CB 2.855 41.781 39.000 -0.123 0.000 1.237 79 F HN 0.190 8.196 8.300 -0.491 0.000 0.468 80 F N -1.616 118.534 119.950 0.333 0.000 2.561 80 F HA 0.760 nan 4.527 nan 0.000 0.321 80 F C -1.786 174.073 175.800 0.098 0.000 1.065 80 F CA -1.930 56.187 58.000 0.195 0.000 0.934 80 F CB 3.386 42.424 39.000 0.064 0.000 1.215 80 F HN 0.541 9.152 8.300 0.517 0.000 0.471 81 L N 0.840 121.933 121.223 -0.217 0.000 2.313 81 L HA 0.545 nan 4.340 nan 0.000 0.283 81 L C -2.299 174.363 176.870 -0.346 0.000 1.013 81 L CA -1.260 53.227 54.840 -0.588 0.000 0.816 81 L CB 3.145 44.317 42.059 -1.478 0.000 1.236 81 L HN 0.566 8.663 8.230 -0.222 0.000 0.419 82 Q N 6.857 126.531 119.800 -0.209 0.000 2.333 82 Q HA 0.585 nan 4.340 nan 0.000 0.268 82 Q C -1.912 173.978 176.000 -0.182 0.000 1.007 82 Q CA -1.741 53.952 55.803 -0.183 0.000 0.810 82 Q CB 3.144 31.809 28.738 -0.121 0.000 1.264 82 Q HN 0.604 8.789 8.270 -0.141 0.000 0.452 83 L N 8.233 129.341 121.223 -0.191 0.000 2.255 83 L HA 0.308 nan 4.340 nan 0.000 0.289 83 L C -1.576 175.229 176.870 -0.109 0.000 1.046 83 L CA -0.644 54.110 54.840 -0.144 0.000 0.816 83 L CB 0.555 42.524 42.059 -0.150 0.000 1.197 83 L HN 0.886 8.982 8.230 -0.223 0.000 0.427 84 K N 4.884 125.230 120.400 -0.091 0.000 2.168 84 K HA -0.030 nan 4.320 nan 0.000 0.258 84 K C -0.617 175.953 176.600 -0.050 0.000 1.010 84 K CA 0.231 56.476 56.287 -0.071 0.000 0.929 84 K CB 0.605 33.063 32.500 -0.071 0.000 0.998 84 K HN -0.370 7.822 8.250 -0.097 0.000 0.479 85 S N -1.717 113.959 115.700 -0.040 0.000 3.268 85 S HA -0.323 nan 4.470 nan 0.000 0.347 85 S C 0.847 175.438 174.600 -0.014 0.000 0.925 85 S CA 0.539 58.724 58.200 -0.026 0.000 1.286 85 S CB -1.368 61.819 63.200 -0.022 0.000 0.890 85 S HN 0.114 8.398 8.310 -0.043 0.000 0.495 86 V N -5.201 114.705 119.914 -0.014 0.000 2.557 86 V HA 0.008 nan 4.120 nan 0.000 0.301 86 V C 0.051 176.158 176.094 0.022 0.000 1.026 86 V CA -0.501 61.803 62.300 0.006 0.000 1.137 86 V CB -0.260 31.563 31.823 -0.001 0.000 0.917 86 V HN -0.003 8.171 8.190 -0.027 0.000 0.484 87 T N 7.400 121.977 114.554 0.038 0.000 2.874 87 T HA 0.203 nan 4.350 nan 0.000 0.281 87 T C 1.597 176.334 174.700 0.062 0.000 0.994 87 T CA -0.677 61.448 62.100 0.042 0.000 1.015 87 T CB 2.036 70.927 68.868 0.039 0.000 1.028 87 T HN 0.215 8.755 8.240 0.047 -0.272 0.523 88 T N 5.213 119.800 114.554 0.056 0.000 2.685 88 T HA -0.285 nan 4.350 nan 0.000 0.268 88 T C 1.946 176.709 174.700 0.104 0.000 1.034 88 T CA 4.352 66.496 62.100 0.074 0.000 1.149 88 T CB -0.163 68.737 68.868 0.054 0.000 0.860 88 T HN 0.353 8.618 8.240 0.041 0.000 0.449 89 E N -0.767 119.485 120.200 0.087 0.000 2.455 89 E HA -0.238 nan 4.350 nan 0.000 0.202 89 E C 0.782 177.518 176.600 0.227 0.000 1.045 89 E CA 1.849 58.308 56.400 0.099 0.000 0.872 89 E CB -1.095 28.623 29.700 0.030 0.000 0.792 89 E HN -0.516 7.881 8.360 0.061 0.000 0.542 90 D N -2.020 118.522 120.400 0.237 0.000 2.339 90 D HA 0.136 nan 4.640 nan 0.000 0.217 90 D C -0.342 176.165 176.300 0.344 0.000 1.050 90 D CA 0.375 54.572 54.000 0.327 0.000 0.856 90 D CB 0.484 41.425 40.800 0.235 0.000 0.922 90 D HN -0.515 7.901 8.370 0.169 0.056 0.518 91 T N 3.586 118.309 114.554 0.281 0.000 2.784 91 T HA -0.083 nan 4.350 nan 0.000 0.291 91 T C -1.283 173.584 174.700 0.278 0.000 0.942 91 T CA 2.343 64.596 62.100 0.254 0.000 1.161 91 T CB -0.438 68.556 68.868 0.211 0.000 0.885 91 T HN -0.403 7.917 8.240 0.244 0.066 0.534 92 A N 7.415 130.372 122.820 0.229 0.000 2.552 92 A HA 0.514 nan 4.320 nan 0.000 0.308 92 A C -2.712 174.912 177.584 0.067 0.000 1.114 92 A CA 0.315 52.390 52.037 0.064 0.000 0.610 92 A CB 2.226 21.039 19.000 -0.312 0.000 1.402 92 A HN -0.043 8.272 8.150 0.275 0.000 0.563 93 T N -1.691 112.804 114.554 -0.099 0.000 2.812 93 T HA 0.782 nan 4.350 nan 0.000 0.282 93 T C -1.269 173.254 174.700 -0.295 0.000 0.990 93 T CA -1.844 60.192 62.100 -0.106 0.000 0.960 93 T CB 1.395 70.151 68.868 -0.186 0.000 0.948 93 T HN -0.033 8.105 8.240 -0.170 0.000 0.438 94 Y N 6.811 126.956 120.300 -0.258 0.000 2.367 94 Y HA 0.538 nan 4.550 nan 0.000 0.342 94 Y C -0.698 175.176 175.900 -0.043 0.000 0.979 94 Y CA -2.118 55.944 58.100 -0.064 0.000 1.161 94 Y CB 0.659 39.133 38.460 0.024 0.000 1.155 94 Y HN 0.962 9.342 8.280 0.308 0.084 0.503 95 F N 3.322 123.496 119.950 0.373 0.000 2.436 95 F HA 0.544 nan 4.527 nan 0.000 0.340 95 F C -0.905 174.914 175.800 0.032 0.000 1.113 95 F CA -1.521 56.637 58.000 0.262 0.000 1.022 95 F CB 1.603 40.821 39.000 0.363 0.000 1.128 95 F HN 0.641 9.192 8.300 0.419 0.000 0.466 96 c N 0.431 118.936 118.600 -0.158 0.000 2.398 96 c HA 0.998 nan 4.570 nan 0.000 0.364 96 c C -1.557 172.395 174.090 -0.231 0.000 1.219 96 c CA -3.933 52.059 56.329 -0.562 0.000 2.312 96 c CB 1.066 42.943 42.510 -1.054 0.000 2.428 96 c HN 0.644 9.148 8.230 -0.048 -0.303 0.564 97 A N -0.225 122.437 122.820 -0.263 0.000 2.589 97 A HA 0.336 nan 4.320 nan 0.000 0.296 97 A C -1.380 175.943 177.584 -0.435 0.000 1.062 97 A CA 0.004 51.792 52.037 -0.414 0.000 0.686 97 A CB 2.011 20.377 19.000 -1.056 0.000 1.282 97 A HN 0.878 8.806 8.150 -0.204 0.100 0.404 98 R N 2.863 123.101 120.500 -0.437 0.000 2.401 98 R HA 0.383 4.723 4.340 0.000 0.000 0.299 98 R C -0.421 175.416 176.300 -0.772 0.000 1.064 98 R CA -0.220 55.440 56.100 -0.733 0.000 1.000 98 R CB 0.846 30.795 30.300 -0.586 0.000 0.973 98 R HN 0.446 nan 8.270 nan 0.000 0.438 99 G N 0.329 108.507 108.800 -1.037 0.000 2.356 99 G HA2 0.244 nan 3.960 nan 0.000 0.298 99 G HA3 0.244 nan 3.960 nan 0.000 0.298 99 G C -1.280 173.201 174.900 -0.698 0.000 1.145 99 G CA -0.347 44.048 45.100 -1.175 0.000 0.850 99 G HN -0.223 7.300 8.290 -1.280 0.000 0.487 100 W N -1.063 120.110 121.300 -0.212 0.000 3.195 100 W HA -0.323 nan 4.660 nan 0.000 0.448 100 W C -1.735 174.736 176.519 -0.081 0.000 1.818 100 W CA -1.317 55.948 57.345 -0.134 0.000 0.487 100 W CB -1.567 27.817 29.460 -0.127 0.000 2.865 100 W HN 0.107 8.146 8.180 -0.236 0.000 0.474 101 P HA 0.233 nan 4.420 nan 0.000 0.278 101 P C -1.500 175.844 177.300 0.074 0.000 1.266 101 P CA -1.060 62.135 63.100 0.158 0.000 0.807 101 P CB 1.072 32.810 31.700 0.064 0.000 1.094 102 L N -0.333 120.964 121.223 0.125 0.000 2.376 102 L HA -0.004 nan 4.340 nan 0.000 0.250 102 L C -0.633 176.289 176.870 0.086 0.000 1.335 102 L CA -0.520 54.331 54.840 0.018 0.000 1.214 102 L CB -2.151 39.970 42.059 0.102 0.000 1.395 102 L HN 0.311 8.657 8.230 0.194 0.000 0.424 103 A N 1.574 124.323 122.820 -0.118 0.000 2.252 103 A HA 0.197 nan 4.320 nan 0.000 0.305 103 A C -1.343 176.022 177.584 -0.365 0.000 1.097 103 A CA -0.885 50.976 52.037 -0.294 0.000 0.849 103 A CB 0.815 19.449 19.000 -0.609 0.000 1.142 103 A HN 0.016 8.008 8.150 -0.179 0.050 0.499 104 Y N -5.706 114.631 120.300 0.062 0.000 2.798 104 Y HA -0.317 nan 4.550 nan 0.000 0.088 104 Y C -1.904 174.042 175.900 0.077 0.000 1.901 104 Y CA 0.619 58.736 58.100 0.028 0.000 1.157 104 Y CB -1.146 37.235 38.460 -0.131 0.000 1.804 104 Y HN 0.012 7.838 8.280 -0.755 0.000 0.304 105 W N 0.794 122.089 121.300 -0.008 0.000 2.639 105 W HA 0.190 nan 4.660 nan 0.000 0.347 105 W C -0.278 176.291 176.519 0.083 0.000 1.067 105 W CA -1.641 55.707 57.345 0.004 0.000 1.218 105 W CB 1.842 31.238 29.460 -0.106 0.000 1.393 105 W HN -0.201 8.203 8.180 0.375 0.000 0.557 106 G N 0.607 109.607 108.800 0.334 0.000 2.606 106 G HA2 -0.099 nan 3.960 nan 0.000 0.252 106 G HA3 -0.099 nan 3.960 nan 0.000 0.252 106 G C -0.875 174.276 174.900 0.417 0.000 1.206 106 G CA -0.169 45.105 45.100 0.290 0.000 0.861 106 G HN 0.482 8.936 8.290 0.274 0.000 0.561 107 Q N 1.185 121.158 119.800 0.288 0.000 2.369 107 Q HA -0.181 nan 4.340 nan 0.000 0.206 107 Q C 0.135 176.348 176.000 0.354 0.000 0.963 107 Q CA -0.882 55.093 55.803 0.286 0.000 0.894 107 Q CB 0.505 29.337 28.738 0.156 0.000 0.965 107 Q HN -0.143 8.342 8.270 0.205 -0.092 0.475 108 G N -2.215 106.715 108.800 0.217 0.000 3.225 108 G HA2 -0.264 nan 3.960 nan 0.000 0.686 108 G HA3 -0.264 nan 3.960 nan 0.000 0.686 108 G C -1.272 173.527 174.900 -0.168 0.000 1.105 108 G CA -0.545 44.377 45.100 -0.296 0.000 0.831 108 G HN -0.671 8.157 8.290 0.244 -0.392 0.578 109 T N 2.490 116.956 114.554 -0.147 0.000 2.823 109 T HA 0.264 nan 4.350 nan 0.000 0.279 109 T C -1.519 173.162 174.700 -0.032 0.000 0.998 109 T CA -1.262 60.809 62.100 -0.048 0.000 0.994 109 T CB 2.444 71.318 68.868 0.009 0.000 0.960 109 T HN -0.023 8.123 8.240 -0.156 0.000 0.448 110 Q N 6.260 126.047 119.800 -0.022 0.000 2.274 110 Q HA 0.496 nan 4.340 nan 0.000 0.256 110 Q C -1.252 174.758 176.000 0.016 0.000 0.927 110 Q CA -0.437 55.373 55.803 0.010 0.000 0.939 110 Q CB 1.682 30.415 28.738 -0.008 0.000 1.201 110 Q HN 0.299 8.552 8.270 -0.028 0.000 0.426 111 V N 8.601 128.554 119.914 0.065 0.000 2.417 111 V HA 0.305 nan 4.120 nan 0.000 0.291 111 V C -1.644 174.498 176.094 0.079 0.000 1.024 111 V CA -1.078 61.230 62.300 0.012 0.000 0.861 111 V CB 2.167 33.917 31.823 -0.122 0.000 0.985 111 V HN 0.874 9.156 8.190 0.155 0.000 0.436 112 S N 7.804 123.545 115.700 0.068 0.000 2.456 112 S HA 0.482 nan 4.470 nan 0.000 0.316 112 S C -1.923 172.759 174.600 0.136 0.000 1.089 112 S CA -0.981 57.294 58.200 0.125 0.000 1.101 112 S CB 1.333 64.612 63.200 0.131 0.000 0.995 112 S HN 0.188 8.519 8.310 0.036 0.000 0.468 113 V N 7.105 127.106 119.914 0.145 0.000 2.304 113 V HA 0.482 nan 4.120 nan 0.000 0.269 113 V C -1.533 174.639 176.094 0.132 0.000 1.036 113 V CA -0.827 61.543 62.300 0.116 0.000 0.840 113 V CB -0.730 31.152 31.823 0.098 0.000 1.036 113 V HN 0.492 8.778 8.190 0.160 0.000 0.466 114 S N 5.323 121.101 115.700 0.130 0.000 2.537 114 S HA 0.287 nan 4.470 nan 0.000 0.270 114 S C -0.972 173.644 174.600 0.026 0.000 1.142 114 S CA -1.183 57.071 58.200 0.090 0.000 0.870 114 S CB 2.090 65.378 63.200 0.148 0.000 1.112 114 S HN -0.077 8.306 8.310 0.122 0.000 0.466 115 E N 4.406 124.584 120.200 -0.036 0.000 2.481 115 E HA -0.061 nan 4.350 nan 0.000 0.195 115 E C -0.144 176.390 176.600 -0.110 0.000 1.047 115 E CA 0.418 56.787 56.400 -0.052 0.000 0.867 115 E CB -0.015 29.655 29.700 -0.050 0.000 0.858 115 E HN 0.429 8.765 8.360 -0.040 0.000 0.513 116 A N -0.202 122.475 122.820 -0.238 0.000 2.409 116 A HA -0.091 nan 4.320 nan 0.000 0.246 116 A C -1.141 176.293 177.584 -0.249 0.000 1.099 116 A CA 0.687 52.460 52.037 -0.439 0.000 0.789 116 A CB 0.537 18.840 19.000 -1.162 0.000 1.053 116 A HN -0.473 7.467 8.150 -0.237 0.068 0.503 117 K N -0.891 119.399 120.400 -0.183 0.000 2.427 117 K HA 0.163 nan 4.320 nan 0.000 0.252 117 K C 0.050 176.778 176.600 0.213 0.000 0.931 117 K CA -1.644 54.675 56.287 0.053 0.000 0.793 117 K CB 2.071 34.580 32.500 0.016 0.000 1.211 117 K HN 0.102 8.174 8.250 -0.297 0.000 0.426 118 T N 7.281 122.002 114.554 0.278 0.000 2.735 118 T HA -0.194 nan 4.350 nan 0.000 0.218 118 T C -0.020 174.826 174.700 0.243 0.000 1.111 118 T CA 1.346 63.619 62.100 0.288 0.000 3.013 118 T CB -2.240 66.727 68.868 0.164 0.000 0.952 118 T HN 0.428 8.815 8.240 0.245 0.000 0.406 119 T N 3.248 117.984 114.554 0.303 0.000 2.845 119 T HA 0.428 nan 4.350 nan 0.000 0.288 119 T C -1.756 173.123 174.700 0.299 0.000 0.980 119 T CA -3.542 58.700 62.100 0.238 0.000 1.071 119 T CB 0.323 69.303 68.868 0.187 0.000 0.941 119 T HN -0.236 8.207 8.240 0.391 0.032 0.487 120 P HA 0.386 nan 4.420 nan 0.000 0.276 120 P C -2.081 175.281 177.300 0.103 0.000 1.252 120 P CA -2.671 60.556 63.100 0.213 0.000 0.802 120 P CB -0.562 31.222 31.700 0.140 0.000 1.035 121 P HA 0.093 nan 4.420 nan 0.000 0.284 121 P C -1.158 176.102 177.300 -0.067 0.000 1.253 121 P CA -0.992 62.098 63.100 -0.018 0.000 0.800 121 P CB 1.350 32.921 31.700 -0.215 0.000 0.961 122 S N 2.786 118.430 115.700 -0.093 0.000 2.475 122 S HA 0.168 nan 4.470 nan 0.000 0.281 122 S C -1.599 172.686 174.600 -0.526 0.000 1.198 122 S CA 0.068 58.088 58.200 -0.300 0.000 1.063 122 S CB 1.087 64.086 63.200 -0.335 0.000 0.972 122 S HN 0.393 8.698 8.310 -0.008 0.000 0.486 123 V N 5.340 124.933 119.914 -0.534 0.000 2.409 123 V HA 0.675 nan 4.120 nan 0.000 0.291 123 V C -2.017 173.814 176.094 -0.439 0.000 1.020 123 V CA -2.191 59.846 62.300 -0.438 0.000 0.848 123 V CB 2.392 34.089 31.823 -0.210 0.000 0.990 123 V HN 0.459 8.410 8.190 -0.399 0.000 0.430 124 Y N 6.835 127.157 120.300 0.037 0.000 2.393 124 Y HA 0.606 nan 4.550 nan 0.000 0.341 124 Y C -2.566 173.368 175.900 0.056 0.000 0.988 124 Y CA -3.753 54.372 58.100 0.041 0.000 1.078 124 Y CB 1.554 40.041 38.460 0.045 0.000 1.203 124 Y HN 0.876 9.051 8.280 -0.174 0.000 0.453 125 P HA 0.361 nan 4.420 nan 0.000 0.278 125 P C -1.579 175.822 177.300 0.167 0.000 1.238 125 P CA -0.482 62.720 63.100 0.171 0.000 0.794 125 P CB 0.414 32.195 31.700 0.135 0.000 0.955 126 L N 3.868 125.192 121.223 0.170 0.000 2.305 126 L HA 0.333 nan 4.340 nan 0.000 0.284 126 L C -1.298 175.637 176.870 0.109 0.000 1.013 126 L CA -0.702 54.216 54.840 0.130 0.000 0.819 126 L CB 1.543 43.681 42.059 0.132 0.000 1.227 126 L HN 0.658 8.922 8.230 0.206 0.090 0.417 127 A N 4.302 127.168 122.820 0.077 0.000 2.454 127 A HA 0.541 nan 4.320 nan 0.000 0.302 127 A C -2.744 174.864 177.584 0.040 0.000 1.079 127 A CA -2.798 49.276 52.037 0.060 0.000 0.731 127 A CB 0.531 19.567 19.000 0.059 0.000 1.299 127 A HN 0.198 8.389 8.150 0.068 0.000 0.413 128 P HA -0.084 nan 4.420 nan 0.000 0.260 128 P C 0.452 177.762 177.300 0.017 0.000 1.185 128 P CA -0.029 63.084 63.100 0.021 0.000 0.763 128 P CB 0.454 32.164 31.700 0.017 0.000 0.776 129 G N 4.101 112.909 108.800 0.013 0.000 3.741 129 G HA2 -0.012 nan 3.960 nan 0.000 0.263 129 G HA3 -0.012 nan 3.960 nan 0.000 0.263 129 G C 0.607 175.510 174.900 0.006 0.000 1.175 129 G CA -0.504 44.601 45.100 0.009 0.000 1.642 129 G HN 0.444 8.742 8.290 0.012 0.000 0.644 130 S N 2.013 117.717 115.700 0.007 0.000 1.887 130 S HA -0.570 nan 4.470 nan 0.000 0.215 130 S C 1.405 176.008 174.600 0.004 0.000 0.989 130 S CA 2.263 60.467 58.200 0.006 0.000 1.659 130 S CB -0.291 62.912 63.200 0.005 0.000 2.260 130 S HN -0.234 8.010 8.310 0.009 0.072 0.556 131 A N 2.002 124.823 122.820 0.003 0.000 1.293 131 A HA -0.429 nan 4.320 nan 0.000 0.339 131 A C -0.371 177.214 177.584 0.001 0.000 1.901 131 A CA 1.715 53.753 52.037 0.001 0.000 1.093 131 A CB -0.508 18.492 19.000 0.001 0.000 1.471 131 A HN -0.115 7.971 8.150 0.003 0.066 0.723 132 A N -3.941 118.880 122.820 0.001 0.000 2.330 132 A HA 0.004 nan 4.320 nan 0.000 0.294 132 A C -2.035 175.550 177.584 0.001 0.000 1.004 132 A CA -0.408 51.630 52.037 0.001 0.000 0.569 132 A CB 0.455 19.455 19.000 0.000 0.000 1.464 132 A HN -0.027 8.125 8.150 0.002 0.000 0.565 133 Q N -0.888 118.912 119.800 0.001 0.000 2.337 133 Q HA 0.087 nan 4.340 nan 0.000 0.270 133 Q C -0.515 175.486 176.000 0.001 0.000 1.002 133 Q CA 1.452 57.256 55.803 0.001 0.000 0.888 133 Q CB 0.558 29.297 28.738 0.001 0.000 1.222 133 Q HN 0.149 8.420 8.270 0.001 0.000 0.400 134 T N 4.174 118.729 114.554 0.001 0.000 3.560 134 T HA 0.116 nan 4.350 nan 0.000 0.217 134 T C -1.508 173.193 174.700 0.001 0.000 0.934 134 T CA -0.055 62.046 62.100 0.001 0.000 1.074 134 T CB 0.626 69.495 68.868 0.001 0.000 1.156 134 T HN 0.462 8.703 8.240 0.001 0.000 0.342 135 N N 0.924 119.625 118.700 0.001 0.000 3.441 135 N HA 0.214 nan 4.740 nan 0.000 0.313 135 N C -1.493 174.017 175.510 0.000 0.000 1.526 135 N CA -0.433 52.617 53.050 0.001 0.000 0.871 135 N CB 0.805 39.292 38.487 0.001 0.000 1.779 135 N HN -0.273 8.108 8.380 0.001 0.000 0.529 136 S N -1.518 114.182 115.700 -0.001 0.000 2.671 136 S HA 0.093 nan 4.470 nan 0.000 0.220 136 S C -1.288 173.310 174.600 -0.003 0.000 0.951 136 S CA 0.704 58.904 58.200 -0.001 0.000 0.932 136 S CB 0.269 63.468 63.200 -0.002 0.000 0.777 136 S HN 0.029 8.339 8.310 -0.000 0.000 0.508 137 M N 1.390 120.988 119.600 -0.004 0.000 2.395 137 M HA 0.304 nan 4.480 nan 0.000 0.307 137 M C -1.619 174.675 176.300 -0.009 0.000 1.091 137 M CA -1.014 54.282 55.300 -0.008 0.000 0.919 137 M CB 3.364 35.959 32.600 -0.007 0.000 1.662 137 M HN -0.702 7.494 8.290 -0.002 0.093 0.440 138 V N 4.780 124.685 119.914 -0.014 0.000 2.407 138 V HA 0.340 nan 4.120 nan 0.000 0.278 138 V C -1.312 174.765 176.094 -0.028 0.000 1.037 138 V CA -1.685 60.606 62.300 -0.015 0.000 0.900 138 V CB 0.355 32.170 31.823 -0.013 0.000 0.983 138 V HN 0.930 9.109 8.190 -0.018 0.000 0.459 139 T N 8.128 122.671 114.554 -0.019 0.000 2.771 139 T HA 0.630 nan 4.350 nan 0.000 0.281 139 T C -0.988 173.700 174.700 -0.021 0.000 0.982 139 T CA 0.115 62.198 62.100 -0.028 0.000 0.978 139 T CB 0.321 69.188 68.868 -0.001 0.000 0.930 139 T HN 0.264 8.499 8.240 -0.008 0.000 0.447 140 L N 4.593 125.783 121.223 -0.055 0.000 2.183 140 L HA 0.922 nan 4.340 nan 0.000 0.253 140 L C -1.471 175.402 176.870 0.006 0.000 1.048 140 L CA -1.874 52.962 54.840 -0.006 0.000 0.890 140 L CB 3.124 45.192 42.059 0.015 0.000 1.476 140 L HN 0.617 8.774 8.230 -0.120 0.000 0.455 141 G N -3.222 105.674 108.800 0.160 0.000 2.428 141 G HA2 0.460 nan 3.960 nan 0.000 0.304 141 G HA3 0.460 nan 3.960 nan 0.000 0.304 141 G C -2.717 172.456 174.900 0.454 0.000 1.303 141 G CA 0.584 45.883 45.100 0.332 0.000 0.825 141 G HN -0.195 8.202 8.290 0.179 0.000 0.484 142 c N -0.424 118.441 118.600 0.441 0.000 2.535 142 c HA 0.795 nan 4.570 nan 0.000 0.319 142 c C -1.134 173.088 174.090 0.221 0.000 1.171 142 c CA -0.148 56.343 56.329 0.269 0.000 1.394 142 c CB 2.992 45.581 42.510 0.131 0.000 1.990 142 c HN 0.630 9.155 8.230 0.490 0.000 0.466 143 L N 5.532 126.873 121.223 0.196 0.000 2.272 143 L HA 0.584 nan 4.340 nan 0.000 0.284 143 L C -1.640 175.310 176.870 0.133 0.000 1.045 143 L CA -0.632 54.328 54.840 0.200 0.000 0.842 143 L CB 1.613 43.833 42.059 0.269 0.000 1.224 143 L HN 0.778 9.130 8.230 0.204 0.000 0.430 144 V N 7.316 127.302 119.914 0.121 0.000 2.258 144 V HA 0.234 nan 4.120 nan 0.000 0.258 144 V C -1.408 174.799 176.094 0.189 0.000 1.121 144 V CA -0.985 61.360 62.300 0.076 0.000 0.942 144 V CB -1.690 30.168 31.823 0.060 0.000 1.170 144 V HN 0.952 9.238 8.190 0.160 0.000 0.487 145 K N 4.693 125.169 120.400 0.128 0.000 2.295 145 K HA 0.782 nan 4.320 nan 0.000 0.239 145 K C -0.128 176.566 176.600 0.158 0.000 0.991 145 K CA -2.554 53.836 56.287 0.172 0.000 0.845 145 K CB 3.231 35.839 32.500 0.179 0.000 1.197 145 K HN 0.676 8.923 8.250 -0.005 0.000 0.441 146 G N 0.208 109.064 108.800 0.093 0.000 2.203 146 G HA2 -0.395 nan 3.960 nan 0.000 0.231 146 G HA3 -0.395 nan 3.960 nan 0.000 0.231 146 G C -1.669 173.306 174.900 0.124 0.000 1.058 146 G CA 0.384 45.528 45.100 0.074 0.000 0.781 146 G HN 0.419 8.722 8.290 0.023 0.000 0.496 147 Y N -5.044 115.312 120.300 0.093 0.000 2.602 147 Y HA 1.031 nan 4.550 nan 0.000 0.342 147 Y C -3.053 173.043 175.900 0.326 0.000 1.029 147 Y CA -3.946 54.210 58.100 0.093 0.000 1.080 147 Y CB 2.411 40.748 38.460 -0.205 0.000 1.284 147 Y HN -0.495 7.610 8.280 -0.293 0.000 0.485 148 F N 0.570 120.736 119.950 0.360 0.000 2.588 148 F HA 0.635 nan 4.527 nan 0.000 0.314 148 F C -2.925 173.165 175.800 0.482 0.000 1.134 148 F CA -3.184 55.047 58.000 0.384 0.000 0.961 148 F CB 2.695 41.810 39.000 0.192 0.000 1.239 148 F HN -0.074 8.447 8.300 0.553 0.110 0.448 149 P HA 0.270 nan 4.420 nan 0.000 0.319 149 P C -1.702 175.602 177.300 0.006 0.000 1.291 149 P CA -1.624 61.154 63.100 -0.537 0.000 0.817 149 P CB 2.015 33.136 31.700 -0.964 0.000 1.349 150 E N -1.452 118.566 120.200 -0.302 0.000 2.413 150 E HA 0.078 nan 4.350 nan 0.000 0.263 150 E C -1.165 175.382 176.600 -0.087 0.000 1.015 150 E CA -0.286 55.977 56.400 -0.229 0.000 0.916 150 E CB -0.261 29.171 29.700 -0.447 0.000 0.947 150 E HN 0.301 8.344 8.360 -0.529 0.000 0.440 151 P HA 0.474 nan 4.420 nan 0.000 0.287 151 P C -1.669 175.614 177.300 -0.028 0.000 1.292 151 P CA -1.073 62.010 63.100 -0.029 0.000 0.879 151 P CB 1.990 33.664 31.700 -0.043 0.000 1.214 152 V N -7.147 112.662 119.914 -0.174 0.000 2.881 152 V HA 0.669 nan 4.120 nan 0.000 0.316 152 V C -0.192 175.819 176.094 -0.139 0.000 1.070 152 V CA -2.874 59.265 62.300 -0.269 0.000 0.976 152 V CB 1.637 33.125 31.823 -0.558 0.000 1.038 152 V HN -0.161 7.957 8.190 -0.121 0.000 0.446 153 T N 4.913 119.395 114.554 -0.120 0.000 2.815 153 T HA 0.338 nan 4.350 nan 0.000 0.289 153 T C -1.010 173.628 174.700 -0.103 0.000 1.000 153 T CA -0.312 61.737 62.100 -0.085 0.000 0.958 153 T CB 0.653 69.483 68.868 -0.064 0.000 0.944 153 T HN 0.339 8.393 8.240 -0.128 0.109 0.442 154 V N 6.999 126.862 119.914 -0.085 0.000 2.407 154 V HA 0.587 nan 4.120 nan 0.000 0.278 154 V C -0.692 175.324 176.094 -0.130 0.000 1.037 154 V CA -1.079 61.143 62.300 -0.130 0.000 0.900 154 V CB 0.244 32.028 31.823 -0.066 0.000 0.983 154 V HN 0.456 8.615 8.190 -0.051 0.000 0.459 155 T N 2.230 116.644 114.554 -0.234 0.000 2.907 155 T HA 0.661 nan 4.350 nan 0.000 0.292 155 T C -1.698 172.778 174.700 -0.372 0.000 1.043 155 T CA -2.047 59.955 62.100 -0.164 0.000 1.003 155 T CB 2.919 71.741 68.868 -0.078 0.000 1.084 155 T HN 0.310 8.374 8.240 -0.293 0.000 0.483 156 W N 0.632 121.924 121.300 -0.013 0.000 2.520 156 W HA 0.289 nan 4.660 nan 0.000 0.323 156 W C -0.284 176.231 176.519 -0.007 0.000 1.062 156 W CA -1.178 56.164 57.345 -0.006 0.000 1.215 156 W CB 1.766 31.223 29.460 -0.005 0.000 1.340 156 W HN 0.331 8.669 8.180 0.264 0.000 0.516 157 N N 4.415 123.218 118.700 0.172 0.000 2.699 157 N HA -0.546 nan 4.740 nan 0.000 0.256 157 N C -0.396 175.142 175.510 0.046 0.000 0.993 157 N CA 1.347 54.456 53.050 0.097 0.000 0.759 157 N CB -1.948 36.611 38.487 0.120 0.000 0.906 157 N HN 0.899 9.386 8.380 0.179 0.000 0.541 158 S N -4.760 110.942 115.700 0.003 0.000 3.533 158 S HA -0.477 nan 4.470 nan 0.000 0.347 158 S C 0.288 174.891 174.600 0.005 0.000 1.101 158 S CA 1.239 59.433 58.200 -0.010 0.000 1.009 158 S CB -1.285 61.910 63.200 -0.008 0.000 0.916 158 S HN 0.242 8.852 8.310 -0.028 -0.318 0.496 159 G N -2.325 106.490 108.800 0.026 0.000 2.217 159 G HA2 -0.397 nan 3.960 nan 0.000 0.246 159 G HA3 -0.397 nan 3.960 nan 0.000 0.246 159 G C 0.620 175.543 174.900 0.039 0.000 0.990 159 G CA 0.417 45.536 45.100 0.032 0.000 0.627 159 G HN -0.135 8.052 8.290 0.040 0.127 0.522 160 S N 2.134 117.860 115.700 0.044 0.000 2.370 160 S HA -0.254 nan 4.470 nan 0.000 0.226 160 S C 0.428 175.057 174.600 0.048 0.000 1.033 160 S CA 3.328 61.553 58.200 0.041 0.000 1.011 160 S CB 0.361 63.586 63.200 0.042 0.000 0.852 160 S HN -0.227 7.937 8.310 0.041 0.171 0.457 161 L N 1.731 123.003 121.223 0.083 0.000 2.328 161 L HA 0.121 nan 4.340 nan 0.000 0.280 161 L C -1.342 175.575 176.870 0.077 0.000 1.111 161 L CA -0.519 54.371 54.840 0.082 0.000 0.909 161 L CB -0.282 41.863 42.059 0.143 0.000 1.277 161 L HN -0.873 7.399 8.230 0.107 0.022 0.433 162 S N 3.182 118.898 115.700 0.028 0.000 2.524 162 S HA 0.040 nan 4.470 nan 0.000 0.222 162 S C 0.365 174.943 174.600 -0.037 0.000 1.040 162 S CA 0.456 58.663 58.200 0.012 0.000 0.915 162 S CB 0.917 64.120 63.200 0.006 0.000 0.831 162 S HN -0.031 8.287 8.310 0.013 0.000 0.492 163 S N 1.196 116.866 115.700 -0.050 0.000 2.586 163 S HA 0.001 nan 4.470 nan 0.000 0.274 163 S C 0.922 175.450 174.600 -0.119 0.000 1.281 163 S CA 0.655 58.807 58.200 -0.080 0.000 1.035 163 S CB 0.554 63.719 63.200 -0.058 0.000 0.962 163 S HN -0.513 7.777 8.310 -0.032 0.000 0.512 164 G N 2.023 110.729 108.800 -0.157 0.000 2.225 164 G HA2 -0.371 nan 3.960 nan 0.000 0.254 164 G HA3 -0.371 nan 3.960 nan 0.000 0.254 164 G C -0.759 173.986 174.900 -0.258 0.000 0.988 164 G CA 0.079 45.073 45.100 -0.176 0.000 0.625 164 G HN 0.478 8.672 8.290 -0.161 0.000 0.527 165 V N 1.676 121.417 119.914 -0.287 0.000 2.715 165 V HA 0.064 nan 4.120 nan 0.000 0.299 165 V C -0.181 175.666 176.094 -0.412 0.000 1.054 165 V CA 1.174 63.305 62.300 -0.281 0.000 1.077 165 V CB 0.176 31.936 31.823 -0.105 0.000 0.972 165 V HN -0.405 7.551 8.190 -0.227 0.098 0.484 166 H N 5.780 124.750 119.070 -0.167 0.000 2.761 166 H HA 0.237 nan 4.556 nan 0.000 0.263 166 H C -1.145 173.906 175.328 -0.461 0.000 1.292 166 H CA -0.951 54.881 56.048 -0.361 0.000 1.540 166 H CB 1.508 30.980 29.762 -0.484 0.000 1.569 166 H HN 0.655 8.886 8.280 -0.081 0.000 0.510 167 T N 5.715 120.165 114.554 -0.174 0.000 2.727 167 T HA 0.219 nan 4.350 nan 0.000 0.295 167 T C -0.462 174.130 174.700 -0.179 0.000 0.915 167 T CA 0.388 62.449 62.100 -0.065 0.000 1.066 167 T CB -0.246 68.645 68.868 0.038 0.000 0.891 167 T HN 0.192 8.358 8.240 -0.123 0.000 0.516 168 F N 7.104 127.135 119.950 0.135 0.000 2.443 168 F HA 0.176 nan 4.527 nan 0.000 0.353 168 F C -0.934 174.922 175.800 0.093 0.000 1.101 168 F CA -2.089 55.974 58.000 0.104 0.000 1.226 168 F CB -0.107 38.948 39.000 0.090 0.000 1.140 168 F HN 0.704 9.168 8.300 0.274 0.000 0.557 169 P HA -0.188 nan 4.420 nan 0.000 0.261 169 P C -1.536 175.865 177.300 0.169 0.000 1.183 169 P CA 0.509 63.706 63.100 0.162 0.000 0.761 169 P CB -0.082 31.701 31.700 0.138 0.000 0.785 170 A N 5.686 128.590 122.820 0.139 0.000 2.520 170 A HA 0.074 nan 4.320 nan 0.000 0.235 170 A C -0.817 176.881 177.584 0.190 0.000 1.065 170 A CA 0.479 52.609 52.037 0.155 0.000 0.764 170 A CB 0.677 19.721 19.000 0.074 0.000 1.002 170 A HN 0.178 8.391 8.150 0.106 0.000 0.502 171 V N -1.949 118.094 119.914 0.214 0.000 2.876 171 V HA 0.337 nan 4.120 nan 0.000 0.312 171 V C -1.099 175.082 176.094 0.144 0.000 1.085 171 V CA -2.004 60.411 62.300 0.191 0.000 0.945 171 V CB 3.459 35.346 31.823 0.106 0.000 1.017 171 V HN 0.584 8.887 8.190 0.189 0.000 0.428 172 L N 2.903 124.154 121.223 0.048 0.000 2.536 172 L HA -0.057 nan 4.340 nan 0.000 0.282 172 L C 0.456 177.253 176.870 -0.122 0.000 1.147 172 L CA 0.661 55.392 54.840 -0.181 0.000 0.936 172 L CB -0.993 40.946 42.059 -0.201 0.000 1.279 172 L HN 0.275 8.556 8.230 0.086 0.000 0.461 173 Q N 7.842 127.568 119.800 -0.122 0.000 1.998 173 Q HA -0.254 nan 4.340 nan 0.000 0.209 173 Q C 0.127 176.082 176.000 -0.075 0.000 1.002 173 Q CA 2.320 58.081 55.803 -0.071 0.000 0.858 173 Q CB 0.711 29.413 28.738 -0.060 0.000 0.932 173 Q HN 0.404 8.580 8.270 -0.158 0.000 0.416 174 S N -3.172 112.464 115.700 -0.106 0.000 2.730 174 S HA 0.255 nan 4.470 nan 0.000 0.150 174 S C -1.458 173.062 174.600 -0.134 0.000 1.139 174 S CA -0.364 57.779 58.200 -0.095 0.000 1.155 174 S CB 0.768 63.929 63.200 -0.065 0.000 1.682 174 S HN -0.645 7.581 8.310 -0.140 0.000 0.452 175 D N -2.439 117.854 120.400 -0.179 0.000 2.837 175 D HA -0.353 nan 4.640 nan 0.000 0.230 175 D C -2.063 174.044 176.300 -0.322 0.000 1.152 175 D CA 1.511 55.361 54.000 -0.249 0.000 0.736 175 D CB -0.434 40.237 40.800 -0.215 0.000 1.084 175 D HN 0.410 8.686 8.370 -0.157 0.000 0.429 176 L N -8.356 112.699 121.223 -0.281 0.000 2.466 176 L HA 0.511 nan 4.340 nan 0.000 0.258 176 L C -1.500 175.131 176.870 -0.400 0.000 0.973 176 L CA -1.422 53.300 54.840 -0.197 0.000 0.826 176 L CB 1.967 43.994 42.059 -0.054 0.000 1.372 176 L HN -0.913 7.170 8.230 -0.255 -0.006 0.409 177 Y N -1.032 119.089 120.300 -0.299 0.000 2.316 177 Y HA 0.334 nan 4.550 nan 0.000 0.324 177 Y C 0.134 175.761 175.900 -0.456 0.000 1.267 177 Y CA -0.787 57.048 58.100 -0.441 0.000 1.311 177 Y CB 1.295 39.377 38.460 -0.628 0.000 1.267 177 Y HN 0.669 8.813 8.280 -0.227 0.000 0.516 178 T N 1.690 116.228 114.554 -0.026 0.000 2.861 178 T HA 0.764 nan 4.350 nan 0.000 0.287 178 T C -2.240 172.550 174.700 0.150 0.000 1.003 178 T CA -0.454 61.684 62.100 0.063 0.000 0.977 178 T CB 1.650 70.561 68.868 0.072 0.000 0.996 178 T HN 0.614 8.888 8.240 0.057 0.000 0.448 179 L N 3.731 125.092 121.223 0.230 0.000 2.469 179 L HA 0.920 nan 4.340 nan 0.000 0.256 179 L C -3.279 173.733 176.870 0.237 0.000 1.006 179 L CA -1.584 53.403 54.840 0.245 0.000 0.832 179 L CB 3.690 45.923 42.059 0.290 0.000 1.421 179 L HN 0.812 9.199 8.230 0.262 0.000 0.410 180 S N -0.833 115.037 115.700 0.282 0.000 2.541 180 S HA 0.545 nan 4.470 nan 0.000 0.271 180 S C -2.445 172.430 174.600 0.458 0.000 1.133 180 S CA -1.076 57.311 58.200 0.311 0.000 0.876 180 S CB 2.819 66.159 63.200 0.233 0.000 1.105 180 S HN 0.035 8.541 8.310 0.328 0.000 0.470 181 S N 0.668 116.626 115.700 0.431 0.000 2.538 181 S HA 0.579 nan 4.470 nan 0.000 0.288 181 S C -2.288 172.612 174.600 0.500 0.000 1.108 181 S CA -1.535 56.954 58.200 0.482 0.000 0.971 181 S CB 1.869 65.375 63.200 0.509 0.000 1.041 181 S HN 0.547 9.081 8.310 0.374 0.000 0.483 182 S N 5.846 121.763 115.700 0.363 0.000 2.437 182 S HA 0.717 nan 4.470 nan 0.000 0.305 182 S C -2.256 172.234 174.600 -0.184 0.000 1.109 182 S CA -1.600 56.701 58.200 0.169 0.000 1.099 182 S CB 1.630 65.042 63.200 0.353 0.000 1.004 182 S HN 0.276 8.669 8.310 0.320 0.109 0.475 183 V N 5.623 125.231 119.914 -0.511 0.000 2.588 183 V HA 0.515 nan 4.120 nan 0.000 0.304 183 V C -2.287 173.606 176.094 -0.334 0.000 1.042 183 V CA -1.691 60.237 62.300 -0.620 0.000 0.877 183 V CB 4.254 35.331 31.823 -1.243 0.000 0.996 183 V HN 0.504 8.418 8.190 -0.460 0.000 0.425 184 T N 10.366 124.797 114.554 -0.205 0.000 2.929 184 T HA 0.449 nan 4.350 nan 0.000 0.331 184 T C -0.508 174.132 174.700 -0.101 0.000 1.120 184 T CA -0.316 61.717 62.100 -0.112 0.000 0.973 184 T CB -0.520 68.322 68.868 -0.044 0.000 1.036 184 T HN -0.274 7.741 8.240 -0.199 0.105 0.502 185 V N 1.635 121.491 119.914 -0.095 0.000 2.863 185 V HA 0.623 nan 4.120 nan 0.000 0.307 185 V C -2.639 173.433 176.094 -0.036 0.000 1.061 185 V CA -4.517 57.745 62.300 -0.064 0.000 1.024 185 V CB 0.457 32.247 31.823 -0.055 0.000 1.049 185 V HN 0.245 8.376 8.190 -0.099 0.000 0.471 186 P HA 0.050 nan 4.420 nan 0.000 0.268 186 P C -0.639 176.655 177.300 -0.010 0.000 1.205 186 P CA 0.261 63.352 63.100 -0.015 0.000 0.771 186 P CB 0.424 32.117 31.700 -0.011 0.000 0.858 187 S N 2.476 118.172 115.700 -0.007 0.000 2.442 187 S HA -0.219 nan 4.470 nan 0.000 0.236 187 S C 2.167 176.767 174.600 0.000 0.000 1.007 187 S CA 3.054 61.253 58.200 -0.003 0.000 0.965 187 S CB 0.508 63.708 63.200 -0.001 0.000 0.773 187 S HN 0.254 8.560 8.310 -0.007 0.000 0.504 188 S N 2.277 117.977 115.700 -0.000 0.000 2.356 188 S HA -0.027 nan 4.470 nan 0.000 0.223 188 S C -0.420 174.182 174.600 0.004 0.000 1.032 188 S CA 2.921 61.122 58.200 0.002 0.000 1.005 188 S CB -1.334 61.866 63.200 0.001 0.000 0.867 188 S HN 0.483 8.770 8.310 -0.002 0.023 0.449 189 P HA 0.109 nan 4.420 nan 0.000 0.258 189 P C -1.644 175.662 177.300 0.010 0.000 1.559 189 P CA -0.224 62.880 63.100 0.007 0.000 0.855 189 P CB -0.234 31.470 31.700 0.005 0.000 1.594 190 R N 0.414 120.919 120.500 0.010 0.000 2.510 190 R HA 0.233 nan 4.340 nan 0.000 0.294 190 R C -1.991 174.318 176.300 0.015 0.000 1.056 190 R CA -1.976 54.133 56.100 0.014 0.000 0.918 190 R CB 1.315 31.622 30.300 0.010 0.000 1.187 190 R HN -0.608 7.569 8.270 0.007 0.098 0.437 191 P HA 0.354 nan 4.420 nan 0.000 0.249 191 P C -0.140 177.174 177.300 0.023 0.000 1.583 191 P CA -0.268 62.847 63.100 0.024 0.000 0.988 191 P CB 0.392 32.109 31.700 0.028 0.000 1.530 192 S N 1.022 116.733 115.700 0.018 0.000 2.353 192 S HA -0.311 nan 4.470 nan 0.000 0.222 192 S C 0.313 174.925 174.600 0.020 0.000 1.035 192 S CA 2.098 60.308 58.200 0.017 0.000 1.025 192 S CB -0.105 63.102 63.200 0.013 0.000 0.902 192 S HN 0.220 8.540 8.310 0.016 0.000 0.440 193 E N 2.176 122.389 120.200 0.020 0.000 1.963 193 E HA 0.138 nan 4.350 nan 0.000 0.274 193 E C -0.704 175.917 176.600 0.036 0.000 1.061 193 E CA -1.065 55.350 56.400 0.025 0.000 0.847 193 E CB -0.260 29.453 29.700 0.021 0.000 1.083 193 E HN -0.168 8.102 8.360 0.017 0.100 0.402 194 T N 6.039 120.617 114.554 0.040 0.000 2.658 194 T HA -0.284 nan 4.350 nan 0.000 0.252 194 T C -0.391 174.356 174.700 0.078 0.000 1.021 194 T CA 2.078 64.210 62.100 0.054 0.000 1.169 194 T CB -0.192 68.703 68.868 0.046 0.000 1.015 194 T HN -0.176 8.084 8.240 0.033 0.000 0.489 195 V N 3.706 123.684 119.914 0.108 0.000 2.581 195 V HA 0.708 nan 4.120 nan 0.000 0.303 195 V C -1.369 174.863 176.094 0.229 0.000 1.041 195 V CA -2.530 59.878 62.300 0.181 0.000 0.907 195 V CB 2.403 34.328 31.823 0.169 0.000 0.994 195 V HN 0.203 8.452 8.190 0.099 0.000 0.442 196 T N 6.090 120.798 114.554 0.257 0.000 2.933 196 T HA 0.649 nan 4.350 nan 0.000 0.305 196 T C -1.958 172.674 174.700 -0.112 0.000 1.092 196 T CA -0.394 61.765 62.100 0.098 0.000 1.008 196 T CB 3.504 72.388 68.868 0.027 0.000 1.102 196 T HN 0.720 9.437 8.240 0.324 -0.282 0.469 197 c N 2.878 121.231 118.600 -0.412 0.000 2.303 197 c HA 0.866 nan 4.570 nan 0.000 0.326 197 c C -1.064 172.737 174.090 -0.482 0.000 1.285 197 c CA -3.933 51.853 56.329 -0.904 0.000 1.675 197 c CB 0.526 42.253 42.510 -1.306 0.000 2.289 197 c HN 0.808 8.799 8.230 -0.240 0.094 0.512 198 N N 4.852 123.297 118.700 -0.426 0.000 2.439 198 N HA 0.438 nan 4.740 nan 0.000 0.249 198 N C -1.272 174.091 175.510 -0.245 0.000 1.003 198 N CA -0.151 52.745 53.050 -0.255 0.000 0.942 198 N CB 0.467 38.847 38.487 -0.179 0.000 1.115 198 N HN 0.434 8.508 8.380 -0.510 0.000 0.505 199 V N 4.208 124.001 119.914 -0.202 0.000 2.612 199 V HA 0.702 nan 4.120 nan 0.000 0.301 199 V C -1.605 174.406 176.094 -0.137 0.000 1.046 199 V CA -1.188 61.004 62.300 -0.180 0.000 0.946 199 V CB 2.219 33.932 31.823 -0.184 0.000 1.003 199 V HN 0.723 8.801 8.190 -0.185 0.000 0.459 200 A N 5.094 127.837 122.820 -0.128 0.000 2.455 200 A HA 0.717 nan 4.320 nan 0.000 0.300 200 A C -2.784 174.768 177.584 -0.054 0.000 1.040 200 A CA -0.809 51.178 52.037 -0.083 0.000 0.697 200 A CB 3.020 21.976 19.000 -0.073 0.000 1.265 200 A HN 0.208 8.270 8.150 -0.147 0.000 0.407 201 H N 4.796 123.772 119.070 -0.157 0.000 2.866 201 H HA 0.417 nan 4.556 nan 0.000 0.287 201 H C -1.977 173.288 175.328 -0.104 0.000 1.106 201 H CA -3.686 52.261 56.048 -0.169 0.000 1.396 201 H CB 2.921 32.570 29.762 -0.188 0.000 1.469 201 H HN 0.834 9.019 8.280 0.012 0.102 0.500 202 P HA -0.281 nan 4.420 nan 0.000 0.213 202 P C 0.662 177.791 177.300 -0.286 0.000 1.170 202 P CA 2.916 65.900 63.100 -0.193 0.000 0.902 202 P CB 0.211 31.833 31.700 -0.131 0.000 0.789 203 A N -4.074 118.480 122.820 -0.443 0.000 1.927 203 A HA -0.208 nan 4.320 nan 0.000 0.220 203 A C 0.968 178.374 177.584 -0.297 0.000 1.185 203 A CA 2.778 54.601 52.037 -0.358 0.000 0.639 203 A CB -0.734 18.053 19.000 -0.354 0.000 0.820 203 A HN 0.498 8.372 8.150 -0.459 0.000 0.451 204 S N -5.167 110.275 115.700 -0.430 0.000 2.577 204 S HA -0.017 nan 4.470 nan 0.000 0.219 204 S C -0.219 174.332 174.600 -0.083 0.000 0.962 204 S CA -0.677 57.443 58.200 -0.133 0.000 0.921 204 S CB 0.311 63.544 63.200 0.056 0.000 0.789 204 S HN -0.363 7.414 8.310 -0.887 0.000 0.497 205 S N -0.343 115.286 115.700 -0.120 0.000 3.473 205 S HA -0.431 nan 4.470 nan 0.000 0.339 205 S C -0.712 173.866 174.600 -0.037 0.000 1.148 205 S CA 1.889 60.047 58.200 -0.070 0.000 0.969 205 S CB -1.217 61.953 63.200 -0.049 0.000 0.936 205 S HN 0.094 8.084 8.310 -0.187 0.208 0.530 206 T N 2.013 116.556 114.554 -0.018 0.000 2.806 206 T HA 0.170 nan 4.350 nan 0.000 0.290 206 T C -1.370 173.319 174.700 -0.019 0.000 0.966 206 T CA 0.057 62.157 62.100 0.000 0.000 1.060 206 T CB 1.196 70.086 68.868 0.037 0.000 0.927 206 T HN -0.503 7.685 8.240 -0.026 0.036 0.485 207 K N 5.393 125.774 120.400 -0.032 0.000 2.324 207 K HA 0.734 nan 4.320 nan 0.000 0.253 207 K C -1.338 175.229 176.600 -0.054 0.000 0.932 207 K CA -1.169 55.089 56.287 -0.049 0.000 0.799 207 K CB 2.599 35.070 32.500 -0.048 0.000 1.154 207 K HN 0.226 8.459 8.250 -0.028 0.000 0.425 208 V N 6.565 126.434 119.914 -0.075 0.000 2.569 208 V HA 0.294 nan 4.120 nan 0.000 0.301 208 V C -1.779 174.259 176.094 -0.095 0.000 1.044 208 V CA -0.866 61.388 62.300 -0.077 0.000 0.874 208 V CB 3.065 34.834 31.823 -0.089 0.000 1.002 208 V HN 0.804 8.940 8.190 -0.090 0.000 0.424 209 D N 7.057 127.410 120.400 -0.078 0.000 2.210 209 D HA 0.617 nan 4.640 nan 0.000 0.249 209 D C -1.053 175.200 176.300 -0.077 0.000 1.062 209 D CA -0.367 53.580 54.000 -0.089 0.000 0.891 209 D CB 1.738 42.499 40.800 -0.065 0.000 1.186 209 D HN 0.077 8.411 8.370 -0.061 0.000 0.432 210 K N 2.919 123.263 120.400 -0.094 0.000 2.690 210 K HA 0.268 nan 4.320 nan 0.000 0.243 210 K C -1.759 174.825 176.600 -0.026 0.000 0.982 210 K CA -1.723 54.531 56.287 -0.056 0.000 0.955 210 K CB 1.949 34.408 32.500 -0.068 0.000 1.185 210 K HN 0.625 8.691 8.250 -0.136 0.102 0.467 211 K N 6.508 126.913 120.400 0.007 0.000 2.416 211 K HA 0.003 nan 4.320 nan 0.000 0.283 211 K C -0.309 176.335 176.600 0.072 0.000 1.037 211 K CA 0.436 56.748 56.287 0.042 0.000 0.995 211 K CB 0.400 32.921 32.500 0.036 0.000 0.938 211 K HN 0.363 8.615 8.250 0.003 0.000 0.475 212 I N 7.882 128.521 120.570 0.115 0.000 2.322 212 I HA 0.024 nan 4.170 nan 0.000 0.292 212 I C -0.938 175.235 176.117 0.093 0.000 1.060 212 I CA -1.218 60.159 61.300 0.128 0.000 1.309 212 I CB -1.727 36.387 38.000 0.190 0.000 1.415 212 I HN -0.008 8.285 8.210 0.139 0.000 0.492 213 V N 8.761 128.719 119.914 0.073 0.000 2.769 213 V HA 0.511 nan 4.120 nan 0.000 0.312 213 V C -1.750 174.374 176.094 0.050 0.000 1.058 213 V CA -3.545 58.789 62.300 0.056 0.000 0.952 213 V CB 1.141 32.992 31.823 0.046 0.000 1.019 213 V HN 0.337 8.572 8.190 0.075 0.000 0.445 214 P HA 0.003 nan 4.420 nan 0.000 0.266 214 P C -1.954 175.365 177.300 0.032 0.000 1.193 214 P CA -0.138 62.982 63.100 0.033 0.000 0.770 214 P CB 0.558 32.273 31.700 0.027 0.000 0.836 215 R N 1.963 122.481 120.500 0.029 0.000 2.428 215 R HA 0.034 nan 4.340 nan 0.000 0.294 215 R C 0.730 177.041 176.300 0.020 0.000 1.000 215 R CA 0.107 56.223 56.100 0.027 0.000 0.960 215 R CB 1.159 31.476 30.300 0.027 0.000 1.076 215 R HN 0.252 8.538 8.270 0.026 0.000 0.475 216 D N 2.517 122.928 120.400 0.018 0.000 4.356 216 D HA -0.412 nan 4.640 nan 0.000 0.223 216 D C -0.268 176.040 176.300 0.012 0.000 1.133 216 D CA 2.203 56.211 54.000 0.014 0.000 2.270 216 D CB -0.599 40.208 40.800 0.011 0.000 1.185 216 D HN 0.473 8.856 8.370 0.021 0.000 0.408 217 C N 0.000 119.307 119.300 0.012 0.000 2.653 217 C HA 0.000 nan 4.460 nan 0.000 0.325 217 C CA 0.000 59.024 59.018 0.011 0.000 1.963 217 C CB 0.000 27.745 27.740 0.009 0.000 2.134 217 C HN 0.000 8.200 8.230 0.012 0.037 0.568