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 2go2_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSVVVDTNGQ PVSNGADAYY LVPVSHGHAG LALAKIGNEA EPRAVVLDPH DATA SEQUENCE HRPGLPVRFE SPLRINIIKE SYFLNIKFGP SSSDSGVWDV IQQDPIGLAV DATA SEQUENCE KVTDTKSLLG PFKVEKEGEG YKIVYYPERG QTGLDIGLVH RNDKYYLAVK DATA SEQUENCE DGEPCVFKIR KAT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.516 174.600 -0.139 0.000 1.055 1 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 1 S CB 0.000 63.120 63.200 -0.134 0.000 0.593 2 S N 1.288 116.921 115.700 -0.111 0.000 2.572 2 S HA 0.301 4.771 4.470 -0.000 0.000 0.279 2 S C 0.011 174.519 174.600 -0.155 0.000 1.341 2 S CA -0.423 57.719 58.200 -0.097 0.000 1.043 2 S CB 0.641 63.815 63.200 -0.043 0.000 0.887 2 S HN 0.541 nan 8.310 nan 0.000 0.516 3 V N 3.765 123.599 119.914 -0.134 0.000 2.585 3 V HA 0.050 4.170 4.120 -0.000 0.000 0.296 3 V C 0.310 176.317 176.094 -0.145 0.000 1.035 3 V CA -0.212 61.990 62.300 -0.164 0.000 1.084 3 V CB 0.693 32.452 31.823 -0.107 0.000 0.953 3 V HN 0.616 nan 8.190 nan 0.000 0.483 4 V N 6.429 126.184 119.914 -0.266 0.000 2.530 4 V HA 0.322 4.441 4.120 -0.000 0.000 0.282 4 V C 0.154 176.078 176.094 -0.283 0.000 1.048 4 V CA -0.109 61.959 62.300 -0.388 0.000 0.997 4 V CB 1.445 32.828 31.823 -0.735 0.000 0.987 4 V HN 0.768 nan 8.190 nan 0.000 0.477 5 V N 1.826 121.683 119.914 -0.096 0.000 2.715 5 V HA 0.768 4.888 4.120 -0.000 0.000 0.310 5 V C -0.310 175.793 176.094 0.014 0.000 1.054 5 V CA -0.971 61.316 62.300 -0.022 0.000 0.928 5 V CB 1.852 33.706 31.823 0.051 0.000 1.007 5 V HN 0.854 nan 8.190 nan 0.000 0.437 6 D N 1.684 122.092 120.400 0.013 0.000 2.445 6 D HA 0.213 4.853 4.640 -0.000 0.000 0.260 6 D C 1.382 177.763 176.300 0.135 0.000 1.243 6 D CA 0.339 54.396 54.000 0.095 0.000 1.032 6 D CB 0.456 41.388 40.800 0.220 0.000 1.090 6 D HN 0.808 nan 8.370 nan 0.000 0.544 7 T N -2.998 111.653 114.554 0.161 0.000 3.025 7 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 7 T C 0.691 175.451 174.700 0.101 0.000 1.126 7 T CA 0.968 63.148 62.100 0.133 0.000 1.105 7 T CB -0.826 68.128 68.868 0.143 0.000 0.884 7 T HN 0.457 nan 8.240 nan 0.000 0.522 8 N N 0.863 119.624 118.700 0.102 0.000 2.314 8 N HA 0.410 5.150 4.740 -0.000 0.000 0.200 8 N C 1.264 176.812 175.510 0.063 0.000 1.135 8 N CA 0.270 53.366 53.050 0.076 0.000 0.835 8 N CB 0.208 38.739 38.487 0.073 0.000 0.989 8 N HN 0.517 nan 8.380 nan 0.000 0.478 9 G N 0.043 108.882 108.800 0.066 0.000 2.155 9 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 9 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 9 G C -0.133 174.792 174.900 0.042 0.000 0.983 9 G CA -0.037 45.093 45.100 0.050 0.000 0.676 9 G HN 0.224 nan 8.290 nan 0.000 0.528 10 Q N 0.173 120.005 119.800 0.053 0.000 2.230 10 Q HA 0.410 4.750 4.340 -0.000 0.000 0.248 10 Q C -2.365 173.651 176.000 0.026 0.000 0.915 10 Q CA -1.999 53.832 55.803 0.047 0.000 0.900 10 Q CB 1.194 29.974 28.738 0.070 0.000 1.229 10 Q HN 0.176 nan 8.270 nan 0.000 0.439 11 P HA -0.037 nan 4.420 nan 0.000 0.265 11 P C -0.433 176.837 177.300 -0.050 0.000 1.193 11 P CA 0.033 63.107 63.100 -0.043 0.000 0.765 11 P CB 0.431 32.115 31.700 -0.027 0.000 0.823 12 V N 3.406 123.203 119.914 -0.194 0.000 2.572 12 V HA 0.042 4.162 4.120 -0.000 0.000 0.291 12 V C 1.044 177.068 176.094 -0.115 0.000 1.039 12 V CA 0.272 62.367 62.300 -0.341 0.000 1.055 12 V CB 0.795 32.167 31.823 -0.752 0.000 0.969 12 V HN 0.625 nan 8.190 nan 0.000 0.482 13 S N 4.317 120.085 115.700 0.113 0.000 2.576 13 S HA 0.081 4.551 4.470 -0.000 0.000 0.276 13 S C 0.345 175.025 174.600 0.133 0.000 1.339 13 S CA -0.587 57.705 58.200 0.153 0.000 1.039 13 S CB 0.283 63.620 63.200 0.228 0.000 0.902 13 S HN 0.819 nan 8.310 nan 0.000 0.516 14 N N 2.832 121.590 118.700 0.097 0.000 2.466 14 N HA 0.260 5.000 4.740 -0.000 0.000 0.263 14 N C 1.232 176.794 175.510 0.087 0.000 1.178 14 N CA 1.126 54.234 53.050 0.096 0.000 0.983 14 N CB -0.542 37.991 38.487 0.076 0.000 1.331 14 N HN 0.980 nan 8.380 nan 0.000 0.500 15 G N 2.647 111.509 108.800 0.104 0.000 2.377 15 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.250 15 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.250 15 G C 1.075 176.004 174.900 0.049 0.000 1.039 15 G CA 0.710 45.844 45.100 0.057 0.000 0.625 15 G HN 0.856 nan 8.290 nan 0.000 0.526 16 A N -0.211 122.648 122.820 0.065 0.000 1.968 16 A HA 0.322 4.642 4.320 -0.000 0.000 0.217 16 A C 0.941 178.529 177.584 0.006 0.000 1.169 16 A CA 1.785 53.841 52.037 0.032 0.000 0.638 16 A CB -0.016 19.004 19.000 0.034 0.000 0.812 16 A HN 0.499 nan 8.150 nan 0.000 0.446 17 D N -0.975 119.444 120.400 0.031 0.000 2.342 17 D HA 0.571 5.211 4.640 -0.000 0.000 0.243 17 D C -0.461 175.737 176.300 -0.170 0.000 1.019 17 D CA -0.004 53.931 54.000 -0.109 0.000 0.864 17 D CB 1.851 42.536 40.800 -0.192 0.000 1.315 17 D HN 0.228 nan 8.370 nan 0.000 0.468 18 A N 1.578 124.185 122.820 -0.354 0.000 2.295 18 A HA 0.662 4.982 4.320 -0.000 0.000 0.318 18 A C -1.411 175.735 177.584 -0.730 0.000 1.134 18 A CA -0.402 51.423 52.037 -0.354 0.000 0.827 18 A CB 0.625 19.460 19.000 -0.275 0.000 1.136 18 A HN 0.531 nan 8.150 nan 0.000 0.493 19 Y N -0.770 119.377 120.300 -0.254 0.000 2.457 19 Y HA 0.437 4.987 4.550 -0.000 0.000 0.343 19 Y C -0.952 174.792 175.900 -0.260 0.000 0.994 19 Y CA -0.366 57.622 58.100 -0.187 0.000 1.031 19 Y CB 1.578 40.085 38.460 0.078 0.000 1.246 19 Y HN 0.629 nan 8.280 nan 0.000 0.449 20 Y N 2.961 123.374 120.300 0.188 0.000 2.335 20 Y HA 0.313 4.862 4.550 -0.000 0.000 0.331 20 Y C 0.053 176.070 175.900 0.194 0.000 1.094 20 Y CA -0.474 57.723 58.100 0.161 0.000 1.253 20 Y CB 0.549 39.089 38.460 0.134 0.000 1.203 20 Y HN 0.362 nan 8.280 nan 0.000 0.508 21 L N 4.969 126.355 121.223 0.271 0.000 2.312 21 L HA 0.268 4.608 4.340 -0.000 0.000 0.287 21 L C -0.821 176.301 176.870 0.419 0.000 1.091 21 L CA -0.576 54.357 54.840 0.155 0.000 0.846 21 L CB 0.145 41.975 42.059 -0.381 0.000 1.219 21 L HN 0.412 nan 8.230 nan 0.000 0.439 22 V N 5.916 126.126 119.914 0.492 0.000 2.333 22 V HA 0.266 4.386 4.120 -0.000 0.000 0.274 22 V C -1.804 174.557 176.094 0.444 0.000 1.028 22 V CA -1.776 60.771 62.300 0.413 0.000 0.851 22 V CB 1.055 33.045 31.823 0.278 0.000 1.000 22 V HN 0.560 nan 8.190 nan 0.000 0.456 23 P HA 0.013 nan 4.420 nan 0.000 0.265 23 P C 0.955 178.288 177.300 0.055 0.000 1.193 23 P CA 0.300 63.443 63.100 0.071 0.000 0.765 23 P CB 1.521 33.261 31.700 0.066 0.000 0.823 24 V N 0.925 120.824 119.914 -0.025 0.000 2.788 24 V HA -0.028 4.092 4.120 -0.000 0.000 0.251 24 V C 0.932 176.976 176.094 -0.085 0.000 1.068 24 V CA 1.402 63.688 62.300 -0.023 0.000 1.090 24 V CB -0.704 31.104 31.823 -0.025 0.000 0.710 24 V HN 0.439 nan 8.190 nan 0.000 0.467 25 S N -0.918 114.679 115.700 -0.171 0.000 2.638 25 S HA 0.437 4.907 4.470 -0.000 0.000 0.256 25 S C 0.227 174.651 174.600 -0.293 0.000 1.089 25 S CA 0.144 58.156 58.200 -0.314 0.000 1.020 25 S CB 0.092 62.962 63.200 -0.549 0.000 1.252 25 S HN 0.702 nan 8.310 nan 0.000 0.542 26 H N 0.870 119.814 119.070 -0.209 0.000 2.776 26 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 26 H C 1.049 176.222 175.328 -0.259 0.000 1.161 26 H CA 0.516 56.399 56.048 -0.275 0.000 1.147 26 H CB -2.106 27.466 29.762 -0.317 0.000 1.366 26 H HN 1.034 nan 8.280 nan 0.000 0.397 27 G N -0.481 108.183 108.800 -0.227 0.000 2.549 27 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.338 27 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.338 27 G C -0.176 174.582 174.900 -0.237 0.000 1.342 27 G CA 0.526 45.408 45.100 -0.362 0.000 0.935 27 G HN 0.794 nan 8.290 nan 0.000 0.534 28 H N 0.483 119.518 119.070 -0.057 0.000 2.742 28 H HA 0.575 5.131 4.556 -0.000 0.000 0.302 28 H C 0.708 176.005 175.328 -0.051 0.000 1.069 28 H CA 0.129 56.151 56.048 -0.043 0.000 1.446 28 H CB 1.024 30.758 29.762 -0.048 0.000 1.462 28 H HN 0.951 nan 8.280 nan 0.000 0.499 29 A N 2.655 125.535 122.820 0.099 0.000 2.604 29 A HA 0.722 5.042 4.320 -0.000 0.000 0.295 29 A C -0.569 177.085 177.584 0.117 0.000 1.067 29 A CA -0.193 51.879 52.037 0.060 0.000 0.683 29 A CB 1.577 20.580 19.000 0.005 0.000 1.281 29 A HN 0.814 nan 8.150 nan 0.000 0.407 30 G N -0.385 108.493 108.800 0.130 0.000 2.680 30 G HA2 0.598 4.557 3.960 -0.000 0.000 0.290 30 G HA3 0.598 4.557 3.960 -0.000 0.000 0.290 30 G C -0.984 174.027 174.900 0.185 0.000 1.355 30 G CA -0.863 44.340 45.100 0.172 0.000 0.903 30 G HN 0.766 nan 8.290 nan 0.000 0.474 31 L N 0.558 121.911 121.223 0.216 0.000 2.416 31 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 31 L C 0.693 177.586 176.870 0.039 0.000 1.161 31 L CA -0.117 54.844 54.840 0.202 0.000 0.845 31 L CB 1.036 43.329 42.059 0.389 0.000 1.119 31 L HN 0.707 nan 8.230 nan 0.000 0.464 32 A N 4.212 127.021 122.820 -0.018 0.000 2.593 32 A HA 0.801 5.121 4.320 -0.000 0.000 0.290 32 A C -1.167 176.329 177.584 -0.147 0.000 1.126 32 A CA -0.659 51.262 52.037 -0.194 0.000 0.695 32 A CB 1.395 20.258 19.000 -0.228 0.000 1.290 32 A HN 0.567 nan 8.150 nan 0.000 0.414 33 L N 0.492 121.601 121.223 -0.190 0.000 2.322 33 L HA 0.760 5.100 4.340 -0.000 0.000 0.279 33 L C 0.394 177.231 176.870 -0.054 0.000 1.036 33 L CA -0.360 54.435 54.840 -0.075 0.000 0.807 33 L CB 1.727 43.748 42.059 -0.062 0.000 1.226 33 L HN 0.934 nan 8.230 nan 0.000 0.433 34 A N 2.937 125.762 122.820 0.008 0.000 2.527 34 A HA 0.672 4.992 4.320 -0.000 0.000 0.293 34 A C -1.112 176.535 177.584 0.105 0.000 1.117 34 A CA -0.834 51.224 52.037 0.035 0.000 0.723 34 A CB 1.521 20.512 19.000 -0.014 0.000 1.313 34 A HN 0.654 nan 8.150 nan 0.000 0.411 35 K N 0.517 120.979 120.400 0.104 0.000 2.154 35 K HA 0.421 4.741 4.320 -0.000 0.000 0.264 35 K C 0.409 177.128 176.600 0.199 0.000 1.008 35 K CA -0.408 55.944 56.287 0.109 0.000 0.937 35 K CB 1.059 33.597 32.500 0.064 0.000 1.002 35 K HN 0.580 nan 8.250 nan 0.000 0.469 36 I N 0.287 120.915 120.570 0.096 0.000 2.339 36 I HA -0.099 4.070 4.170 -0.000 0.000 0.245 36 I C 1.473 177.595 176.117 0.009 0.000 1.096 36 I CA 1.541 62.828 61.300 -0.022 0.000 1.408 36 I CB 0.026 37.883 38.000 -0.237 0.000 1.092 36 I HN 0.932 nan 8.210 nan 0.000 0.423 37 G N -0.649 108.151 108.800 -0.001 0.000 2.938 37 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.144 37 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.144 37 G C 0.745 175.650 174.900 0.009 0.000 1.366 37 G CA 0.007 45.111 45.100 0.007 0.000 0.852 37 G HN 0.059 nan 8.290 nan 0.000 0.638 38 N N 0.880 119.577 118.700 -0.005 0.000 2.388 38 N HA 0.180 4.920 4.740 -0.000 0.000 0.176 38 N C 0.246 175.757 175.510 0.001 0.000 1.062 38 N CA 0.115 53.164 53.050 -0.003 0.000 0.895 38 N CB 0.238 38.720 38.487 -0.009 0.000 1.018 38 N HN 0.455 nan 8.380 nan 0.000 0.456 39 E N -0.410 119.791 120.200 0.001 0.000 2.537 39 E HA -0.008 4.342 4.350 -0.000 0.000 0.269 39 E C 0.764 177.369 176.600 0.009 0.000 1.038 39 E CA 0.534 56.936 56.400 0.004 0.000 0.977 39 E CB 0.332 30.035 29.700 0.006 0.000 0.973 39 E HN 0.236 nan 8.360 nan 0.000 0.456 40 A N 2.368 125.193 122.820 0.008 0.000 2.021 40 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 40 A C 0.374 177.964 177.584 0.011 0.000 1.163 40 A CA 0.727 52.769 52.037 0.009 0.000 0.676 40 A CB 0.159 19.164 19.000 0.007 0.000 0.818 40 A HN 0.427 nan 8.150 nan 0.000 0.453 41 E N 0.348 120.556 120.200 0.014 0.000 2.222 41 E HA 0.352 4.702 4.350 -0.000 0.000 0.267 41 E C -2.914 173.699 176.600 0.021 0.000 0.884 41 E CA -2.644 53.765 56.400 0.015 0.000 0.764 41 E CB 1.460 31.170 29.700 0.017 0.000 1.169 41 E HN 0.088 nan 8.360 nan 0.000 0.413 42 P HA 0.214 nan 4.420 nan 0.000 0.269 42 P C -0.092 177.227 177.300 0.032 0.000 1.263 42 P CA 0.042 63.158 63.100 0.026 0.000 0.813 42 P CB 0.416 32.119 31.700 0.005 0.000 0.868 43 R N 1.844 122.370 120.500 0.044 0.000 2.549 43 R HA 0.330 4.670 4.340 -0.000 0.000 0.344 43 R C 0.395 176.721 176.300 0.045 0.000 0.979 43 R CA -0.307 55.823 56.100 0.049 0.000 1.140 43 R CB 1.125 31.449 30.300 0.040 0.000 1.377 43 R HN 0.415 nan 8.270 nan 0.000 0.541 44 A N 1.278 124.138 122.820 0.068 0.000 2.328 44 A HA 0.432 4.752 4.320 -0.000 0.000 0.284 44 A C 0.225 177.847 177.584 0.064 0.000 1.160 44 A CA -0.356 51.734 52.037 0.089 0.000 0.818 44 A CB 0.758 19.903 19.000 0.241 0.000 1.087 44 A HN 0.006 nan 8.150 nan 0.000 0.504 45 V N 3.740 123.631 119.914 -0.038 0.000 2.508 45 V HA 0.385 4.505 4.120 -0.000 0.000 0.281 45 V C 0.476 176.554 176.094 -0.027 0.000 1.041 45 V CA 0.117 62.362 62.300 -0.092 0.000 1.016 45 V CB 0.457 31.974 31.823 -0.510 0.000 0.984 45 V HN 0.905 nan 8.190 nan 0.000 0.478 46 V N 3.637 123.544 119.914 -0.012 0.000 3.102 46 V HA 0.744 4.864 4.120 -0.000 0.000 0.312 46 V C -0.911 175.209 176.094 0.045 0.000 1.135 46 V CA -1.226 61.053 62.300 -0.035 0.000 1.022 46 V CB 2.135 33.858 31.823 -0.166 0.000 1.056 46 V HN 0.554 nan 8.190 nan 0.000 0.436 47 L N 2.653 123.916 121.223 0.067 0.000 2.265 47 L HA 0.731 5.071 4.340 -0.000 0.000 0.289 47 L C -0.762 176.152 176.870 0.074 0.000 1.033 47 L CA 0.443 55.339 54.840 0.093 0.000 0.814 47 L CB 0.808 42.899 42.059 0.053 0.000 1.203 47 L HN 0.956 nan 8.230 nan 0.000 0.423 48 D N 6.672 127.131 120.400 0.098 0.000 2.481 48 D HA 0.387 5.027 4.640 -0.000 0.000 0.246 48 D C -1.994 174.338 176.300 0.053 0.000 1.109 48 D CA -1.990 52.082 54.000 0.120 0.000 0.845 48 D CB 2.567 43.502 40.800 0.227 0.000 1.160 48 D HN 0.255 nan 8.370 nan 0.000 0.534 49 P HA -0.174 nan 4.420 nan 0.000 0.217 49 P C 0.860 177.994 177.300 -0.277 0.000 1.148 49 P CA 1.168 64.147 63.100 -0.202 0.000 0.828 49 P CB 0.193 31.686 31.700 -0.346 0.000 0.783 50 H N -2.050 116.997 119.070 -0.039 0.000 2.551 50 H HA 0.061 4.616 4.556 -0.000 0.000 0.266 50 H C 0.366 175.449 175.328 -0.407 0.000 0.977 50 H CA 0.647 56.577 56.048 -0.198 0.000 1.163 50 H CB -0.221 29.403 29.762 -0.229 0.000 1.381 50 H HN 0.350 nan 8.280 nan 0.000 0.581 51 H N 1.036 120.148 119.070 0.070 0.000 2.645 51 H HA 0.376 4.932 4.556 -0.000 0.000 0.257 51 H C -0.022 175.312 175.328 0.009 0.000 1.269 51 H CA -0.262 55.808 56.048 0.037 0.000 1.409 51 H CB 0.725 30.503 29.762 0.027 0.000 1.434 51 H HN 0.159 nan 8.280 nan 0.000 0.505 52 R N 2.139 122.655 120.500 0.027 0.000 2.562 52 R HA 0.245 4.585 4.340 -0.000 0.000 0.298 52 R C -1.225 175.022 176.300 -0.087 0.000 0.961 52 R CA -1.535 54.551 56.100 -0.023 0.000 0.881 52 R CB 1.617 31.893 30.300 -0.040 0.000 1.159 52 R HN 0.351 nan 8.270 nan 0.000 0.450 53 P HA -0.014 nan 4.420 nan 0.000 0.230 53 P C 0.500 177.735 177.300 -0.109 0.000 1.158 53 P CA 0.751 63.631 63.100 -0.367 0.000 0.769 53 P CB 0.300 31.332 31.700 -1.113 0.000 0.807 54 G N 0.773 109.589 108.800 0.026 0.000 2.697 54 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.240 54 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.240 54 G C -0.624 174.404 174.900 0.214 0.000 1.346 54 G CA -0.432 44.747 45.100 0.132 0.000 0.887 54 G HN 0.327 nan 8.290 nan 0.000 0.569 55 L N 2.796 124.065 121.223 0.077 0.000 2.361 55 L HA 0.346 4.686 4.340 -0.000 0.000 0.278 55 L C -1.175 175.815 176.870 0.200 0.000 1.113 55 L CA -1.451 53.361 54.840 -0.046 0.000 0.849 55 L CB 0.943 42.580 42.059 -0.703 0.000 1.155 55 L HN 0.486 nan 8.230 nan 0.000 0.452 56 P HA 0.248 nan 4.420 nan 0.000 0.278 56 P C -0.885 176.454 177.300 0.065 0.000 1.258 56 P CA -0.333 62.743 63.100 -0.040 0.000 0.811 56 P CB 1.866 33.278 31.700 -0.479 0.000 1.063 57 V N -0.797 119.046 119.914 -0.118 0.000 3.019 57 V HA 0.712 4.832 4.120 -0.000 0.000 0.317 57 V C -0.281 175.542 176.094 -0.452 0.000 1.094 57 V CA -1.169 60.922 62.300 -0.349 0.000 1.000 57 V CB 1.965 33.324 31.823 -0.774 0.000 1.060 57 V HN 0.413 nan 8.190 nan 0.000 0.443 58 R N 1.441 121.628 120.500 -0.522 0.000 2.637 58 R HA 0.685 5.025 4.340 -0.000 0.000 0.291 58 R C -1.770 174.191 176.300 -0.565 0.000 0.963 58 R CA -0.349 55.526 56.100 -0.377 0.000 0.901 58 R CB 2.195 32.394 30.300 -0.168 0.000 1.160 58 R HN 0.704 nan 8.270 nan 0.000 0.457 59 F N 1.206 121.083 119.950 -0.122 0.000 2.444 59 F HA 0.357 4.884 4.527 -0.000 0.000 0.342 59 F C 0.252 176.008 175.800 -0.072 0.000 1.121 59 F CA -0.541 57.368 58.000 -0.152 0.000 0.997 59 F CB 1.738 40.624 39.000 -0.190 0.000 1.130 59 F HN 0.269 nan 8.300 nan 0.000 0.454 60 E N 1.420 121.684 120.200 0.107 0.000 2.234 60 E HA 0.514 4.864 4.350 -0.000 0.000 0.266 60 E C -1.155 175.493 176.600 0.080 0.000 0.877 60 E CA -0.861 55.581 56.400 0.070 0.000 0.758 60 E CB 2.420 32.133 29.700 0.021 0.000 1.170 60 E HN 0.447 nan 8.360 nan 0.000 0.415 61 S N 2.332 118.062 115.700 0.051 0.000 2.526 61 S HA 0.442 4.912 4.470 -0.000 0.000 0.293 61 S C -2.153 172.422 174.600 -0.042 0.000 1.092 61 S CA -1.699 56.500 58.200 -0.001 0.000 0.980 61 S CB 1.217 64.379 63.200 -0.064 0.000 1.048 61 S HN 0.323 nan 8.310 nan 0.000 0.483 62 P HA 0.161 nan 4.420 nan 0.000 0.245 62 P C 0.124 177.370 177.300 -0.090 0.000 1.212 62 P CA 0.066 63.133 63.100 -0.056 0.000 0.774 62 P CB -0.084 31.590 31.700 -0.043 0.000 0.999 63 L N 0.178 121.305 121.223 -0.161 0.000 2.467 63 L HA 0.142 4.482 4.340 -0.000 0.000 0.270 63 L C 1.532 178.329 176.870 -0.122 0.000 1.205 63 L CA -0.175 54.548 54.840 -0.194 0.000 0.828 63 L CB 0.177 41.994 42.059 -0.403 0.000 1.101 63 L HN -0.202 nan 8.230 nan 0.000 0.479 64 R N 2.514 122.959 120.500 -0.091 0.000 4.518 64 R HA 0.400 4.740 4.340 -0.000 0.000 0.243 64 R C -0.768 175.513 176.300 -0.032 0.000 1.720 64 R CA -0.127 55.944 56.100 -0.048 0.000 1.526 64 R CB -0.146 30.132 30.300 -0.037 0.000 1.425 64 R HN 0.469 nan 8.270 nan 0.000 0.787 65 I N 0.587 121.140 120.570 -0.028 0.000 2.730 65 I HA 0.215 4.385 4.170 -0.000 0.000 0.298 65 I C 0.018 176.158 176.117 0.038 0.000 1.089 65 I CA -0.865 60.447 61.300 0.020 0.000 1.041 65 I CB 1.873 39.911 38.000 0.064 0.000 1.235 65 I HN 0.237 nan 8.210 nan 0.000 0.423 66 N N 5.865 124.592 118.700 0.045 0.000 2.270 66 N HA 0.129 4.869 4.740 -0.000 0.000 0.198 66 N C -0.452 175.093 175.510 0.057 0.000 1.117 66 N CA -0.051 53.026 53.050 0.045 0.000 0.845 66 N CB -0.297 38.211 38.487 0.034 0.000 0.980 66 N HN 0.490 nan 8.380 nan 0.000 0.486 67 I N -2.614 117.999 120.570 0.072 0.000 3.108 67 I HA 0.643 4.813 4.170 -0.000 0.000 0.312 67 I C -0.404 175.763 176.117 0.083 0.000 1.095 67 I CA -1.962 59.365 61.300 0.044 0.000 1.000 67 I CB 1.616 39.619 38.000 0.006 0.000 1.229 67 I HN -0.005 nan 8.210 nan 0.000 0.454 68 I N -0.491 120.049 120.570 -0.049 0.000 2.603 68 I HA 0.724 4.894 4.170 -0.000 0.000 0.300 68 I C -0.891 174.985 176.117 -0.402 0.000 1.017 68 I CA -0.689 60.547 61.300 -0.107 0.000 1.098 68 I CB 1.946 39.871 38.000 -0.125 0.000 1.279 68 I HN 0.581 nan 8.210 nan 0.000 0.437 69 K N 3.541 123.437 120.400 -0.839 0.000 2.340 69 K HA 0.388 4.708 4.320 -0.000 0.000 0.244 69 K C 0.028 176.235 176.600 -0.656 0.000 0.973 69 K CA -0.750 55.054 56.287 -0.806 0.000 0.828 69 K CB 2.359 34.228 32.500 -1.051 0.000 1.226 69 K HN 0.614 nan 8.250 nan 0.000 0.437 70 E N 0.387 120.342 120.200 -0.408 0.000 2.265 70 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 70 E C 1.402 177.840 176.600 -0.270 0.000 0.996 70 E CA 1.431 57.670 56.400 -0.267 0.000 0.832 70 E CB 0.052 29.678 29.700 -0.123 0.000 0.756 70 E HN 0.574 nan 8.360 nan 0.000 0.491 71 S N 0.070 115.579 115.700 -0.319 0.000 2.481 71 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 71 S C 0.522 175.003 174.600 -0.197 0.000 0.996 71 S CA 0.216 58.268 58.200 -0.246 0.000 0.942 71 S CB -0.171 62.947 63.200 -0.138 0.000 0.768 71 S HN 0.066 nan 8.310 nan 0.000 0.520 72 Y N 1.648 121.778 120.300 -0.283 0.000 2.335 72 Y HA 0.488 5.038 4.550 -0.000 0.000 0.331 72 Y C 0.318 176.022 175.900 -0.328 0.000 1.094 72 Y CA -2.618 55.341 58.100 -0.234 0.000 1.253 72 Y CB -0.453 37.935 38.460 -0.120 0.000 1.203 72 Y HN 0.055 nan 8.280 nan 0.000 0.508 73 F N 3.600 123.572 119.950 0.037 0.000 2.471 73 F HA 0.286 4.813 4.527 -0.000 0.000 0.353 73 F C 0.100 175.934 175.800 0.056 0.000 1.113 73 F CA 0.081 58.070 58.000 -0.017 0.000 1.262 73 F CB 0.251 39.201 39.000 -0.084 0.000 1.146 73 F HN 0.152 nan 8.300 nan 0.000 0.578 74 L N 3.514 124.909 121.223 0.287 0.000 2.381 74 L HA 0.427 4.766 4.340 -0.000 0.000 0.268 74 L C -0.419 176.623 176.870 0.287 0.000 0.997 74 L CA -1.058 53.933 54.840 0.252 0.000 0.818 74 L CB 1.719 43.935 42.059 0.263 0.000 1.310 74 L HN 0.492 nan 8.230 nan 0.000 0.416 75 N N 2.593 121.404 118.700 0.186 0.000 2.530 75 N HA 0.566 5.306 4.740 -0.000 0.000 0.277 75 N C -0.846 174.682 175.510 0.030 0.000 1.168 75 N CA -0.130 53.019 53.050 0.164 0.000 0.979 75 N CB 2.147 40.681 38.487 0.078 0.000 1.141 75 N HN 0.420 nan 8.380 nan 0.000 0.459 76 I N 1.263 121.764 120.570 -0.115 0.000 2.509 76 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 76 I C -0.171 175.460 176.117 -0.811 0.000 1.020 76 I CA -0.724 60.155 61.300 -0.701 0.000 1.088 76 I CB 1.915 39.151 38.000 -1.273 0.000 1.267 76 I HN 0.433 nan 8.210 nan 0.000 0.430 77 K N 4.295 124.218 120.400 -0.796 0.000 2.532 77 K HA 0.560 4.880 4.320 -0.000 0.000 0.265 77 K C -1.678 174.670 176.600 -0.420 0.000 0.948 77 K CA -0.778 55.205 56.287 -0.506 0.000 0.842 77 K CB 1.794 34.187 32.500 -0.178 0.000 1.392 77 K HN 0.113 nan 8.250 nan 0.000 0.436 78 F N 1.101 121.047 119.950 -0.007 0.000 2.380 78 F HA 0.556 5.082 4.527 -0.000 0.000 0.325 78 F C 1.434 177.222 175.800 -0.020 0.000 1.136 78 F CA 1.190 59.197 58.000 0.011 0.000 1.171 78 F CB 0.921 39.986 39.000 0.108 0.000 1.230 78 F HN 0.995 nan 8.300 nan 0.000 0.554 79 G N 1.394 110.305 108.800 0.186 0.000 2.725 79 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.220 79 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.220 79 G C -3.067 171.848 174.900 0.024 0.000 1.357 79 G CA -1.350 43.800 45.100 0.084 0.000 0.866 79 G HN 0.523 nan 8.290 nan 0.000 0.548 80 P HA 0.393 nan 4.420 nan 0.000 0.274 80 P C 0.953 178.248 177.300 -0.008 0.000 1.231 80 P CA 0.199 63.296 63.100 -0.005 0.000 0.790 80 P CB 0.975 32.675 31.700 0.001 0.000 0.951 81 S N 0.722 116.412 115.700 -0.016 0.000 2.420 81 S HA -0.157 4.312 4.470 -0.000 0.000 0.237 81 S C 1.733 176.331 174.600 -0.004 0.000 1.023 81 S CA 1.954 60.146 58.200 -0.013 0.000 0.991 81 S CB -0.768 62.426 63.200 -0.011 0.000 0.792 81 S HN 0.716 nan 8.310 nan 0.000 0.488 82 S N 0.273 115.973 115.700 -0.001 0.000 2.496 82 S HA 0.131 4.601 4.470 -0.000 0.000 0.224 82 S C 0.879 175.484 174.600 0.008 0.000 0.996 82 S CA 0.054 58.256 58.200 0.003 0.000 0.927 82 S CB -0.099 63.102 63.200 0.002 0.000 0.774 82 S HN 0.289 nan 8.310 nan 0.000 0.524 83 S N 2.044 117.752 115.700 0.012 0.000 2.537 83 S HA 0.250 4.720 4.470 -0.000 0.000 0.275 83 S C 0.755 175.370 174.600 0.025 0.000 1.272 83 S CA -0.358 57.854 58.200 0.021 0.000 1.050 83 S CB 0.854 64.071 63.200 0.029 0.000 0.961 83 S HN 0.444 nan 8.310 nan 0.000 0.496 84 D N 2.980 123.396 120.400 0.027 0.000 2.317 84 D HA 0.023 4.663 4.640 -0.000 0.000 0.211 84 D C 0.547 176.875 176.300 0.046 0.000 0.966 84 D CA 0.408 54.427 54.000 0.031 0.000 0.876 84 D CB -0.424 40.392 40.800 0.026 0.000 0.927 84 D HN 0.319 nan 8.370 nan 0.000 0.519 85 S N -1.193 114.540 115.700 0.055 0.000 2.669 85 S HA 0.527 4.997 4.470 -0.000 0.000 0.270 85 S C 1.428 176.093 174.600 0.108 0.000 1.225 85 S CA -0.210 58.037 58.200 0.078 0.000 0.991 85 S CB 1.266 64.510 63.200 0.075 0.000 0.987 85 S HN 0.515 nan 8.310 nan 0.000 0.552 86 G N -0.559 108.335 108.800 0.156 0.000 2.176 86 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 86 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 86 G C 0.041 175.054 174.900 0.190 0.000 0.979 86 G CA -0.004 45.241 45.100 0.241 0.000 0.641 86 G HN 0.688 nan 8.290 nan 0.000 0.530 87 V N 1.260 121.262 119.914 0.147 0.000 2.508 87 V HA 0.390 4.510 4.120 -0.000 0.000 0.281 87 V C 0.732 176.998 176.094 0.286 0.000 1.041 87 V CA -0.449 61.937 62.300 0.143 0.000 1.016 87 V CB 0.373 32.257 31.823 0.103 0.000 0.984 87 V HN 0.259 nan 8.190 nan 0.000 0.478 88 W N 3.542 124.831 121.300 -0.019 0.000 2.238 88 W HA 0.487 5.147 4.660 -0.000 0.000 0.321 88 W C 0.236 176.897 176.519 0.237 0.000 1.293 88 W CA -0.371 57.007 57.345 0.056 0.000 1.204 88 W CB 0.297 29.745 29.460 -0.019 0.000 1.167 88 W HN 0.556 nan 8.180 nan 0.000 0.553 89 D N 0.134 120.752 120.400 0.363 0.000 2.559 89 D HA 0.545 5.185 4.640 -0.000 0.000 0.250 89 D C -1.641 174.758 176.300 0.165 0.000 1.135 89 D CA -0.701 53.448 54.000 0.249 0.000 0.955 89 D CB 2.310 43.186 40.800 0.126 0.000 1.442 89 D HN -0.041 nan 8.370 nan 0.000 0.471 90 V N 2.492 122.414 119.914 0.014 0.000 2.357 90 V HA 0.458 4.578 4.120 -0.000 0.000 0.284 90 V C -0.369 175.656 176.094 -0.116 0.000 1.018 90 V CA -0.634 61.570 62.300 -0.159 0.000 0.841 90 V CB 1.056 32.502 31.823 -0.629 0.000 0.991 90 V HN 0.378 nan 8.190 nan 0.000 0.437 91 I N 3.911 124.431 120.570 -0.085 0.000 2.569 91 I HA 0.387 4.557 4.170 -0.000 0.000 0.296 91 I C 0.130 176.211 176.117 -0.060 0.000 1.028 91 I CA -0.611 60.658 61.300 -0.051 0.000 1.082 91 I CB 1.975 39.955 38.000 -0.032 0.000 1.264 91 I HN 0.669 nan 8.210 nan 0.000 0.429 92 Q N 5.099 124.874 119.800 -0.041 0.000 2.286 92 Q HA 0.160 4.500 4.340 -0.000 0.000 0.267 92 Q C -0.909 175.061 176.000 -0.049 0.000 1.028 92 Q CA 0.174 55.953 55.803 -0.040 0.000 0.901 92 Q CB 0.808 29.534 28.738 -0.021 0.000 1.183 92 Q HN 0.621 nan 8.270 nan 0.000 0.392 93 Q N 3.428 123.189 119.800 -0.067 0.000 2.263 93 Q HA 0.138 4.478 4.340 -0.000 0.000 0.266 93 Q C -0.570 175.374 176.000 -0.093 0.000 1.002 93 Q CA -0.529 55.224 55.803 -0.083 0.000 0.790 93 Q CB 1.429 30.102 28.738 -0.109 0.000 1.272 93 Q HN 0.717 nan 8.270 nan 0.000 0.435 94 D N 3.714 124.067 120.400 -0.078 0.000 2.126 94 D HA -0.152 4.488 4.640 -0.000 0.000 0.190 94 D C -0.803 175.449 176.300 -0.079 0.000 1.001 94 D CA 1.844 55.806 54.000 -0.065 0.000 0.841 94 D CB -0.610 40.158 40.800 -0.052 0.000 0.949 94 D HN 0.566 nan 8.370 nan 0.000 0.446 95 P HA 0.002 nan 4.420 nan 0.000 0.221 95 P C 1.356 178.580 177.300 -0.128 0.000 1.150 95 P CA 0.606 63.635 63.100 -0.119 0.000 0.800 95 P CB 0.217 31.825 31.700 -0.153 0.000 0.787 96 I N -2.464 118.011 120.570 -0.160 0.000 2.927 96 I HA 0.217 4.387 4.170 -0.000 0.000 0.268 96 I C 1.779 177.850 176.117 -0.076 0.000 1.153 96 I CA 1.395 62.604 61.300 -0.152 0.000 1.459 96 I CB -1.042 36.805 38.000 -0.255 0.000 1.149 96 I HN 0.124 nan 8.210 nan 0.000 0.443 97 G N 1.408 110.165 108.800 -0.072 0.000 3.185 97 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.242 97 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.242 97 G C -0.125 174.745 174.900 -0.050 0.000 1.754 97 G CA -0.395 44.679 45.100 -0.042 0.000 1.225 97 G HN 0.101 nan 8.290 nan 0.000 0.539 98 L N 2.115 123.309 121.223 -0.049 0.000 2.301 98 L HA 0.689 5.028 4.340 -0.000 0.000 0.278 98 L C 0.637 177.454 176.870 -0.089 0.000 1.022 98 L CA -0.235 54.558 54.840 -0.079 0.000 0.854 98 L CB 1.187 43.190 42.059 -0.093 0.000 1.226 98 L HN 0.862 nan 8.230 nan 0.000 0.429 99 A N 3.729 126.494 122.820 -0.093 0.000 2.306 99 A HA 0.647 4.967 4.320 -0.000 0.000 0.314 99 A C -0.157 177.379 177.584 -0.079 0.000 1.164 99 A CA -0.450 51.539 52.037 -0.080 0.000 0.822 99 A CB 1.195 20.131 19.000 -0.108 0.000 1.130 99 A HN 0.374 nan 8.150 nan 0.000 0.496 100 V N 3.003 122.870 119.914 -0.079 0.000 2.488 100 V HA 0.275 4.395 4.120 -0.000 0.000 0.277 100 V C 0.286 176.277 176.094 -0.173 0.000 1.046 100 V CA 0.215 62.434 62.300 -0.135 0.000 0.986 100 V CB 0.185 31.836 31.823 -0.286 0.000 0.989 100 V HN 0.901 nan 8.190 nan 0.000 0.475 101 K N 2.991 123.315 120.400 -0.126 0.000 2.482 101 K HA 0.720 5.040 4.320 -0.000 0.000 0.257 101 K C -1.054 175.519 176.600 -0.046 0.000 0.969 101 K CA -0.958 55.280 56.287 -0.083 0.000 0.842 101 K CB 2.647 35.132 32.500 -0.025 0.000 1.359 101 K HN 0.494 nan 8.250 nan 0.000 0.441 102 V N -1.616 118.304 119.914 0.010 0.000 2.567 102 V HA 0.644 4.764 4.120 -0.000 0.000 0.289 102 V C -0.024 176.126 176.094 0.092 0.000 1.049 102 V CA -0.157 62.201 62.300 0.097 0.000 0.969 102 V CB 1.295 33.230 31.823 0.186 0.000 0.995 102 V HN 0.870 nan 8.190 nan 0.000 0.471 103 T N 1.237 115.857 114.554 0.111 0.000 2.696 103 T HA 0.525 4.875 4.350 -0.000 0.000 0.291 103 T C -0.804 173.946 174.700 0.084 0.000 1.095 103 T CA 0.233 62.384 62.100 0.085 0.000 1.026 103 T CB 2.001 70.912 68.868 0.072 0.000 1.390 103 T HN 0.999 nan 8.240 nan 0.000 0.513 104 D N 0.261 120.699 120.400 0.063 0.000 2.571 104 D HA 0.241 4.881 4.640 -0.000 0.000 0.239 104 D C 0.380 176.707 176.300 0.044 0.000 1.267 104 D CA -0.193 53.840 54.000 0.055 0.000 0.823 104 D CB -0.050 40.778 40.800 0.046 0.000 1.056 104 D HN 0.608 nan 8.370 nan 0.000 0.494 105 T N -2.873 111.709 114.554 0.047 0.000 2.888 105 T HA 0.679 5.029 4.350 -0.000 0.000 0.288 105 T C -0.794 173.933 174.700 0.044 0.000 1.063 105 T CA -0.984 61.139 62.100 0.037 0.000 1.010 105 T CB 3.007 71.892 68.868 0.029 0.000 1.214 105 T HN 0.065 nan 8.240 nan 0.000 0.533 106 K N 0.570 120.990 120.400 0.032 0.000 2.571 106 K HA 0.470 4.790 4.320 -0.000 0.000 0.252 106 K C -1.089 175.521 176.600 0.017 0.000 0.956 106 K CA -0.480 55.828 56.287 0.034 0.000 0.822 106 K CB 2.292 34.811 32.500 0.032 0.000 1.286 106 K HN 0.707 nan 8.250 nan 0.000 0.439 107 S N 2.925 118.631 115.700 0.011 0.000 2.632 107 S HA 0.106 4.576 4.470 -0.000 0.000 0.267 107 S C 1.272 175.864 174.600 -0.013 0.000 1.276 107 S CA -0.664 57.530 58.200 -0.010 0.000 0.998 107 S CB 1.081 64.264 63.200 -0.028 0.000 0.953 107 S HN 0.663 nan 8.310 nan 0.000 0.547 108 L N 2.293 123.500 121.223 -0.026 0.000 1.990 108 L HA 0.032 4.372 4.340 -0.000 0.000 0.213 108 L C 0.166 177.021 176.870 -0.025 0.000 1.072 108 L CA 1.992 56.816 54.840 -0.027 0.000 0.755 108 L CB -0.353 41.683 42.059 -0.039 0.000 0.889 108 L HN 0.560 nan 8.230 nan 0.000 0.432 109 L N 0.015 121.209 121.223 -0.048 0.000 2.305 109 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 109 L C 0.657 177.505 176.870 -0.036 0.000 1.013 109 L CA -0.477 54.340 54.840 -0.038 0.000 0.819 109 L CB 1.154 43.135 42.059 -0.129 0.000 1.227 109 L HN 0.154 nan 8.230 nan 0.000 0.417 110 G N 2.607 111.438 108.800 0.051 0.000 2.634 110 G HA2 0.271 4.231 3.960 -0.000 0.000 0.255 110 G HA3 0.271 4.231 3.960 -0.000 0.000 0.255 110 G C -1.961 172.952 174.900 0.021 0.000 1.205 110 G CA -0.866 44.271 45.100 0.062 0.000 0.884 110 G HN 0.486 nan 8.290 nan 0.000 0.549 111 P HA 0.140 nan 4.420 nan 0.000 0.236 111 P C -0.312 176.892 177.300 -0.159 0.000 1.177 111 P CA 0.436 63.356 63.100 -0.299 0.000 0.773 111 P CB 0.192 31.505 31.700 -0.646 0.000 0.878 112 F N 0.076 120.276 119.950 0.416 0.000 2.523 112 F HA 0.510 5.037 4.527 -0.000 0.000 0.329 112 F C 0.884 176.844 175.800 0.267 0.000 1.061 112 F CA -0.970 57.272 58.000 0.402 0.000 0.967 112 F CB 1.520 40.705 39.000 0.308 0.000 1.218 112 F HN -0.481 nan 8.300 nan 0.000 0.480 113 K N 0.596 121.275 120.400 0.465 0.000 2.385 113 K HA 0.726 5.046 4.320 -0.000 0.000 0.248 113 K C -1.673 175.037 176.600 0.183 0.000 0.955 113 K CA -1.088 55.302 56.287 0.171 0.000 0.816 113 K CB 2.873 35.340 32.500 -0.054 0.000 1.250 113 K HN 0.278 nan 8.250 nan 0.000 0.434 114 V N 1.768 121.683 119.914 0.001 0.000 2.370 114 V HA 0.254 4.374 4.120 -0.000 0.000 0.279 114 V C -0.340 175.757 176.094 0.006 0.000 1.029 114 V CA -0.381 61.883 62.300 -0.059 0.000 0.870 114 V CB 1.132 32.706 31.823 -0.415 0.000 0.984 114 V HN 0.771 nan 8.190 nan 0.000 0.451 115 E N 4.058 124.362 120.200 0.172 0.000 2.293 115 E HA 0.416 4.766 4.350 -0.000 0.000 0.270 115 E C -0.635 176.138 176.600 0.289 0.000 0.879 115 E CA -0.946 55.569 56.400 0.192 0.000 0.756 115 E CB 1.797 31.587 29.700 0.151 0.000 1.208 115 E HN 0.569 nan 8.360 nan 0.000 0.428 116 K N 2.213 122.726 120.400 0.188 0.000 2.484 116 K HA -0.034 4.286 4.320 -0.000 0.000 0.280 116 K C -0.792 175.788 176.600 -0.033 0.000 1.013 116 K CA 0.589 56.846 56.287 -0.052 0.000 1.029 116 K CB 0.497 32.940 32.500 -0.095 0.000 0.902 116 K HN 0.397 nan 8.250 nan 0.000 0.481 117 E N 3.090 123.236 120.200 -0.090 0.000 2.313 117 E HA 0.344 4.693 4.350 -0.000 0.000 0.280 117 E C -0.146 176.411 176.600 -0.073 0.000 0.898 117 E CA 0.337 56.716 56.400 -0.036 0.000 0.803 117 E CB 1.070 30.789 29.700 0.032 0.000 1.286 117 E HN 0.721 nan 8.360 nan 0.000 0.401 118 G N 4.361 113.121 108.800 -0.066 0.000 2.583 118 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.292 118 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.292 118 G C 0.534 175.378 174.900 -0.094 0.000 1.203 118 G CA 0.343 45.403 45.100 -0.067 0.000 0.987 118 G HN 0.552 nan 8.290 nan 0.000 0.554 119 E N 2.280 122.431 120.200 -0.083 0.000 2.489 119 E HA 0.308 4.658 4.350 -0.000 0.000 0.193 119 E C 1.301 177.830 176.600 -0.119 0.000 1.057 119 E CA 1.237 57.584 56.400 -0.087 0.000 0.866 119 E CB 0.382 30.049 29.700 -0.055 0.000 0.916 119 E HN 0.849 nan 8.360 nan 0.000 0.500 120 G N -0.767 107.941 108.800 -0.154 0.000 3.433 120 G HA2 0.404 4.364 3.960 -0.000 0.000 0.173 120 G HA3 0.404 4.364 3.960 -0.000 0.000 0.173 120 G C -1.297 173.368 174.900 -0.392 0.000 1.196 120 G CA -0.436 44.545 45.100 -0.197 0.000 1.062 120 G HN 0.042 nan 8.290 nan 0.000 0.699 121 Y N 0.394 120.756 120.300 0.102 0.000 2.588 121 Y HA 0.572 5.122 4.550 -0.000 0.000 0.343 121 Y C 0.035 176.058 175.900 0.204 0.000 1.065 121 Y CA -0.922 57.243 58.100 0.107 0.000 1.038 121 Y CB 2.436 40.934 38.460 0.064 0.000 1.297 121 Y HN 0.648 nan 8.280 nan 0.000 0.467 122 K N 1.410 122.028 120.400 0.364 0.000 2.350 122 K HA 0.753 5.073 4.320 -0.000 0.000 0.241 122 K C -1.492 175.314 176.600 0.344 0.000 0.994 122 K CA -0.862 55.643 56.287 0.364 0.000 0.839 122 K CB 1.981 34.622 32.500 0.234 0.000 1.244 122 K HN 0.361 nan 8.250 nan 0.000 0.443 123 I N 2.196 122.988 120.570 0.370 0.000 2.353 123 I HA 0.264 4.434 4.170 -0.000 0.000 0.293 123 I C -0.375 175.956 176.117 0.357 0.000 0.992 123 I CA -0.972 60.518 61.300 0.316 0.000 1.268 123 I CB 1.182 39.338 38.000 0.259 0.000 1.387 123 I HN 0.425 nan 8.210 nan 0.000 0.478 124 V N 7.254 127.414 119.914 0.411 0.000 2.555 124 V HA 0.334 4.454 4.120 -0.000 0.000 0.302 124 V C -0.759 175.678 176.094 0.571 0.000 1.038 124 V CA -0.868 61.659 62.300 0.379 0.000 0.887 124 V CB 2.041 34.033 31.823 0.283 0.000 0.991 124 V HN 0.587 nan 8.190 nan 0.000 0.434 125 Y N 4.624 125.086 120.300 0.270 0.000 2.360 125 Y HA 0.633 5.183 4.550 -0.000 0.000 0.337 125 Y C -1.342 174.568 175.900 0.017 0.000 1.039 125 Y CA -1.499 56.761 58.100 0.267 0.000 1.109 125 Y CB 1.391 39.998 38.460 0.245 0.000 1.201 125 Y HN 0.600 nan 8.280 nan 0.000 0.458 126 Y N 8.350 128.315 120.300 -0.560 0.000 2.575 126 Y HA 0.333 4.883 4.550 -0.000 0.000 0.326 126 Y C -1.732 173.711 175.900 -0.762 0.000 0.979 126 Y CA -2.128 55.711 58.100 -0.435 0.000 1.286 126 Y CB 1.279 39.804 38.460 0.108 0.000 1.093 126 Y HN 0.605 nan 8.280 nan 0.000 0.501 127 P HA -0.150 nan 4.420 nan 0.000 0.217 127 P C -0.645 176.550 177.300 -0.176 0.000 1.148 127 P CA 1.500 64.355 63.100 -0.408 0.000 0.828 127 P CB 0.461 32.039 31.700 -0.203 0.000 0.783 128 E N -2.012 118.127 120.200 -0.102 0.000 2.291 128 E HA 0.246 4.596 4.350 -0.000 0.000 0.276 128 E C 0.265 176.879 176.600 0.023 0.000 0.896 128 E CA -0.595 55.774 56.400 -0.052 0.000 0.774 128 E CB 1.723 31.411 29.700 -0.019 0.000 1.227 128 E HN -0.127 nan 8.360 nan 0.000 0.413 129 R N 1.437 121.870 120.500 -0.113 0.000 2.152 129 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 129 R C 1.618 178.006 176.300 0.146 0.000 1.117 129 R CA 1.426 57.451 56.100 -0.126 0.000 0.981 129 R CB -0.000 29.986 30.300 -0.523 0.000 0.870 129 R HN 0.510 nan 8.270 nan 0.000 0.451 130 G N -0.050 108.796 108.800 0.076 0.000 3.233 130 G HA2 0.003 3.963 3.960 -0.000 0.000 0.227 130 G HA3 0.003 3.963 3.960 -0.000 0.000 0.227 130 G C 0.076 175.049 174.900 0.122 0.000 1.175 130 G CA -0.119 45.043 45.100 0.103 0.000 0.781 130 G HN 0.051 nan 8.290 nan 0.000 0.542 131 Q N 0.059 119.958 119.800 0.165 0.000 2.496 131 Q HA 0.359 4.699 4.340 -0.000 0.000 0.286 131 Q C 0.006 176.115 176.000 0.181 0.000 1.103 131 Q CA -0.518 55.360 55.803 0.126 0.000 0.813 131 Q CB 0.971 29.746 28.738 0.063 0.000 1.444 131 Q HN 0.216 nan 8.270 nan 0.000 0.443 132 T N -1.462 113.144 114.554 0.087 0.000 2.932 132 T HA 0.452 4.801 4.350 -0.000 0.000 0.312 132 T C 0.637 175.223 174.700 -0.190 0.000 1.071 132 T CA -0.132 61.985 62.100 0.029 0.000 1.128 132 T CB 0.530 69.401 68.868 0.006 0.000 0.984 132 T HN 0.593 nan 8.240 nan 0.000 0.549 133 G N 0.790 109.262 108.800 -0.547 0.000 2.531 133 G HA2 0.633 4.593 3.960 -0.000 0.000 0.313 133 G HA3 0.633 4.593 3.960 -0.000 0.000 0.313 133 G C -1.048 173.631 174.900 -0.367 0.000 1.238 133 G CA -1.272 43.255 45.100 -0.955 0.000 0.994 133 G HN 0.800 nan 8.290 nan 0.000 0.493 134 L N 0.631 121.724 121.223 -0.216 0.000 2.356 134 L HA 0.304 4.643 4.340 -0.000 0.000 0.277 134 L C -0.886 176.052 176.870 0.113 0.000 0.996 134 L CA -1.031 53.816 54.840 0.012 0.000 0.822 134 L CB 2.090 44.232 42.059 0.139 0.000 1.256 134 L HN 0.363 nan 8.230 nan 0.000 0.413 135 D N 3.434 123.898 120.400 0.106 0.000 2.455 135 D HA 0.138 4.778 4.640 -0.000 0.000 0.241 135 D C 0.105 176.522 176.300 0.194 0.000 1.138 135 D CA 0.118 54.207 54.000 0.149 0.000 0.877 135 D CB 1.436 42.305 40.800 0.115 0.000 1.187 135 D HN 0.109 nan 8.370 nan 0.000 0.451 136 I N 2.163 122.879 120.570 0.243 0.000 2.371 136 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 136 I C 1.199 177.435 176.117 0.198 0.000 1.028 136 I CA 0.153 61.594 61.300 0.235 0.000 1.345 136 I CB 0.554 38.728 38.000 0.291 0.000 1.407 136 I HN 0.333 nan 8.210 nan 0.000 0.501 137 G N 6.691 115.581 108.800 0.150 0.000 3.247 137 G HA2 0.775 4.735 3.960 -0.000 0.000 0.226 137 G HA3 0.775 4.735 3.960 -0.000 0.000 0.226 137 G C -1.106 173.858 174.900 0.105 0.000 1.220 137 G CA -0.593 44.575 45.100 0.114 0.000 0.875 137 G HN 0.386 nan 8.290 nan 0.000 0.606 138 L N 0.285 121.565 121.223 0.093 0.000 2.385 138 L HA 0.585 4.925 4.340 -0.000 0.000 0.273 138 L C -0.925 176.045 176.870 0.167 0.000 0.990 138 L CA -0.972 53.941 54.840 0.122 0.000 0.821 138 L CB 2.358 44.461 42.059 0.073 0.000 1.279 138 L HN 0.139 nan 8.230 nan 0.000 0.412 139 V N 1.545 121.573 119.914 0.189 0.000 2.357 139 V HA 0.238 4.358 4.120 -0.000 0.000 0.284 139 V C -0.484 175.731 176.094 0.202 0.000 1.018 139 V CA -0.597 61.808 62.300 0.175 0.000 0.841 139 V CB 1.284 33.181 31.823 0.124 0.000 0.991 139 V HN 0.557 nan 8.190 nan 0.000 0.437 140 H N 6.982 126.038 119.070 -0.023 0.000 2.846 140 H HA 0.565 5.120 4.556 -0.000 0.000 0.278 140 H C -0.249 175.010 175.328 -0.114 0.000 1.117 140 H CA -0.209 55.676 56.048 -0.273 0.000 1.406 140 H CB 0.136 29.692 29.762 -0.343 0.000 1.445 140 H HN 0.510 nan 8.280 nan 0.000 0.469 141 R N 3.651 124.137 120.500 -0.024 0.000 2.668 141 R HA 0.207 4.547 4.340 -0.000 0.000 0.272 141 R C -0.241 176.054 176.300 -0.009 0.000 1.019 141 R CA -0.933 55.129 56.100 -0.064 0.000 0.894 141 R CB 1.237 31.558 30.300 0.035 0.000 1.228 141 R HN 0.779 nan 8.270 nan 0.000 0.460 142 N N 1.713 120.364 118.700 -0.080 0.000 2.735 142 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 142 N C -0.334 175.169 175.510 -0.012 0.000 1.083 142 N CA 1.605 54.651 53.050 -0.008 0.000 0.703 142 N CB -0.668 37.872 38.487 0.088 0.000 1.005 142 N HN 0.910 nan 8.380 nan 0.000 0.550 143 D N -1.893 118.460 120.400 -0.079 0.000 2.981 143 D HA -0.171 4.469 4.640 -0.000 0.000 0.223 143 D C -0.799 175.512 176.300 0.018 0.000 1.151 143 D CA 1.310 55.319 54.000 0.014 0.000 0.827 143 D CB -0.295 40.524 40.800 0.032 0.000 1.101 143 D HN 0.423 nan 8.370 nan 0.000 0.426 144 K N -0.147 120.201 120.400 -0.087 0.000 2.502 144 K HA 0.326 4.645 4.320 -0.000 0.000 0.257 144 K C -0.908 175.437 176.600 -0.426 0.000 0.938 144 K CA -0.592 55.527 56.287 -0.281 0.000 0.819 144 K CB 1.029 33.142 32.500 -0.644 0.000 1.333 144 K HN -0.026 nan 8.250 nan 0.000 0.434 145 Y N 1.496 121.680 120.300 -0.194 0.000 2.594 145 Y HA 0.248 4.798 4.550 -0.000 0.000 0.342 145 Y C -0.224 175.576 175.900 -0.167 0.000 1.010 145 Y CA -0.537 57.479 58.100 -0.140 0.000 1.270 145 Y CB 0.220 38.568 38.460 -0.188 0.000 1.125 145 Y HN 0.328 nan 8.280 nan 0.000 0.513 146 Y N 2.642 122.983 120.300 0.069 0.000 2.335 146 Y HA 0.206 4.756 4.550 0.000 0.000 0.331 146 Y C -0.008 175.910 175.900 0.030 0.000 1.094 146 Y CA -0.678 57.440 58.100 0.030 0.000 1.253 146 Y CB 0.450 38.908 38.460 -0.003 0.000 1.203 146 Y HN 0.394 nan 8.280 nan 0.000 0.508 147 L N 3.704 125.008 121.223 0.134 0.000 2.462 147 L HA 0.405 4.745 4.340 -0.000 0.000 0.272 147 L C 0.158 177.064 176.870 0.060 0.000 1.166 147 L CA 0.646 55.530 54.840 0.073 0.000 0.880 147 L CB -0.211 41.818 42.059 -0.050 0.000 1.142 147 L HN 0.810 nan 8.230 nan 0.000 0.473 148 A N 3.037 125.904 122.820 0.079 0.000 2.612 148 A HA 0.660 4.980 4.320 -0.000 0.000 0.293 148 A C -1.173 176.453 177.584 0.070 0.000 1.075 148 A CA -0.708 51.360 52.037 0.051 0.000 0.680 148 A CB 0.957 19.991 19.000 0.057 0.000 1.279 148 A HN 0.204 nan 8.150 nan 0.000 0.411 149 V N 1.571 121.510 119.914 0.042 0.000 2.529 149 V HA 0.306 4.426 4.120 -0.000 0.000 0.292 149 V C 0.516 176.661 176.094 0.086 0.000 1.028 149 V CA 0.747 63.098 62.300 0.085 0.000 1.074 149 V CB 0.579 32.446 31.823 0.072 0.000 0.958 149 V HN 0.759 nan 8.190 nan 0.000 0.481 150 K N 3.320 123.781 120.400 0.102 0.000 2.896 150 K HA 0.216 4.536 4.320 -0.000 0.000 0.228 150 K C -0.895 175.757 176.600 0.085 0.000 1.151 150 K CA -0.541 55.797 56.287 0.086 0.000 1.035 150 K CB 0.527 33.080 32.500 0.088 0.000 1.263 150 K HN 0.733 nan 8.250 nan 0.000 0.574 151 D N 1.000 121.447 120.400 0.078 0.000 2.450 151 D HA 0.196 4.836 4.640 -0.000 0.000 0.247 151 D C 1.232 177.565 176.300 0.055 0.000 1.162 151 D CA 2.413 56.454 54.000 0.068 0.000 0.879 151 D CB 0.856 41.689 40.800 0.055 0.000 1.163 151 D HN 0.743 nan 8.370 nan 0.000 0.472 152 G N 3.573 112.405 108.800 0.053 0.000 2.217 152 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.246 152 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.246 152 G C 0.387 175.315 174.900 0.047 0.000 0.990 152 G CA 0.130 45.257 45.100 0.044 0.000 0.627 152 G HN 0.556 nan 8.290 nan 0.000 0.522 153 E N 1.596 121.831 120.200 0.059 0.000 3.659 153 E HA 0.244 4.594 4.350 -0.000 0.000 0.217 153 E C -2.552 174.092 176.600 0.073 0.000 1.141 153 E CA -1.611 54.826 56.400 0.062 0.000 1.340 153 E CB 1.582 31.323 29.700 0.067 0.000 1.295 153 E HN 0.417 nan 8.360 nan 0.000 0.434 154 P HA -0.058 nan 4.420 nan 0.000 0.271 154 P C 0.034 177.365 177.300 0.052 0.000 1.218 154 P CA -0.294 62.859 63.100 0.088 0.000 0.780 154 P CB 0.996 32.754 31.700 0.096 0.000 0.901 155 C N 4.203 123.524 119.300 0.036 0.000 2.482 155 C HA 0.260 4.720 4.460 -0.000 0.000 0.378 155 C C 0.262 175.066 174.990 -0.309 0.000 1.284 155 C CA -0.200 58.728 59.018 -0.149 0.000 1.826 155 C CB -1.349 26.263 27.740 -0.214 0.000 2.473 155 C HN 0.326 nan 8.230 nan 0.000 0.562 156 V N 7.531 127.259 119.914 -0.310 0.000 2.481 156 V HA 0.559 4.679 4.120 -0.000 0.000 0.286 156 V C -0.236 175.652 176.094 -0.343 0.000 1.042 156 V CA -0.082 62.103 62.300 -0.191 0.000 0.928 156 V CB 1.061 32.836 31.823 -0.081 0.000 0.986 156 V HN 0.750 nan 8.190 nan 0.000 0.462 157 F N 2.634 122.675 119.950 0.151 0.000 2.577 157 F HA 0.614 5.141 4.527 -0.000 0.000 0.318 157 F C 0.363 176.271 175.800 0.180 0.000 1.065 157 F CA -0.932 57.173 58.000 0.176 0.000 0.929 157 F CB 1.954 41.083 39.000 0.214 0.000 1.237 157 F HN 0.287 nan 8.300 nan 0.000 0.468 158 K N 1.945 122.574 120.400 0.383 0.000 2.168 158 K HA 0.703 5.023 4.320 -0.000 0.000 0.239 158 K C -1.110 175.697 176.600 0.344 0.000 0.999 158 K CA -0.810 55.672 56.287 0.326 0.000 0.900 158 K CB 2.123 34.753 32.500 0.217 0.000 1.111 158 K HN 0.491 nan 8.250 nan 0.000 0.452 159 I N 1.937 122.679 120.570 0.287 0.000 2.382 159 I HA 0.279 4.449 4.170 -0.000 0.000 0.285 159 I C -0.178 176.122 176.117 0.305 0.000 1.007 159 I CA -0.574 60.874 61.300 0.247 0.000 1.142 159 I CB 1.344 39.357 38.000 0.021 0.000 1.289 159 I HN 0.350 nan 8.210 nan 0.000 0.453 160 R N 6.658 127.384 120.500 0.376 0.000 2.265 160 R HA 0.304 4.644 4.340 -0.000 0.000 0.328 160 R C -0.283 176.224 176.300 0.346 0.000 0.969 160 R CA -0.766 55.544 56.100 0.351 0.000 0.832 160 R CB 1.211 31.713 30.300 0.337 0.000 1.139 160 R HN 0.520 nan 8.270 nan 0.000 0.457 161 K N 3.036 123.599 120.400 0.270 0.000 2.484 161 K HA -0.003 4.317 4.320 -0.000 0.000 0.280 161 K C 0.620 177.131 176.600 -0.147 0.000 1.013 161 K CA 0.444 56.660 56.287 -0.118 0.000 1.029 161 K CB 0.903 33.369 32.500 -0.057 0.000 0.902 161 K HN 0.755 nan 8.250 nan 0.000 0.481 162 A N 3.945 126.530 122.820 -0.390 0.000 2.167 162 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 162 A C 0.625 178.141 177.584 -0.113 0.000 1.151 162 A CA 0.938 52.789 52.037 -0.309 0.000 0.735 162 A CB -0.377 18.221 19.000 -0.670 0.000 0.802 162 A HN 1.008 nan 8.150 nan 0.000 0.467 163 T N 0.000 114.459 114.554 -0.158 0.000 3.816 163 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 163 T CA 0.000 62.052 62.100 -0.080 0.000 1.349 163 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 163 T HN 0.000 nan 8.240 nan 0.000 0.658