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 3gz8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEAEYLANY DPKAFKAQLL TVDAVLFTYH DQQLKVLLVQ RSNHPFLGLW DATA SEQUENCE GLPGGFIDET CDESLEQTVL RKLAEKTAVV PPYIEQLCTV GNNSRDARGW DATA SEQUENCE SVTVCYTALM SYQACQIQIA SVSDVKWWPL ADVLQMPLAF DHLQLIEQAR DATA SEQUENCE ERLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.049 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 T N -0.407 114.181 114.554 0.058 0.000 2.874 2 T HA 0.341 4.722 4.350 0.052 0.000 0.281 2 T C 0.779 175.524 174.700 0.074 0.000 0.994 2 T CA -0.001 62.127 62.100 0.047 0.000 1.015 2 T CB 1.606 70.497 68.868 0.039 0.000 1.028 2 T HN 0.813 nan 8.240 nan 0.000 0.523 3 E N 1.542 121.768 120.200 0.043 0.000 2.086 3 E HA -0.259 4.122 4.350 0.052 0.000 0.205 3 E C 2.207 178.883 176.600 0.126 0.000 1.027 3 E CA 2.415 58.850 56.400 0.059 0.000 0.830 3 E CB -0.988 28.724 29.700 0.020 0.000 0.751 3 E HN 0.829 nan 8.360 nan 0.000 0.456 4 A N 0.175 123.046 122.820 0.086 0.000 1.898 4 A HA -0.191 4.160 4.320 0.052 0.000 0.216 4 A C 2.112 179.750 177.584 0.091 0.000 1.181 4 A CA 1.767 53.851 52.037 0.078 0.000 0.620 4 A CB -0.635 18.395 19.000 0.049 0.000 0.819 4 A HN 0.419 nan 8.150 nan 0.000 0.442 5 E N -1.615 118.643 120.200 0.096 0.000 2.072 5 E HA -0.202 4.179 4.350 0.052 0.000 0.191 5 E C 1.850 178.525 176.600 0.125 0.000 0.985 5 E CA 1.414 57.868 56.400 0.090 0.000 0.801 5 E CB -0.347 29.401 29.700 0.079 0.000 0.750 5 E HN 0.797 nan 8.360 nan 0.000 0.452 6 Y N 1.478 121.807 120.300 0.049 0.000 2.128 6 Y HA -0.234 4.346 4.550 0.050 0.000 0.284 6 Y C 1.901 177.865 175.900 0.106 0.000 1.154 6 Y CA 1.525 59.671 58.100 0.077 0.000 1.149 6 Y CB -0.174 38.322 38.460 0.060 0.000 0.976 6 Y HN -0.059 nan 8.280 nan 0.000 0.505 7 L N -0.177 121.116 121.223 0.116 0.000 2.141 7 L HA -0.168 4.203 4.340 0.052 0.000 0.209 7 L C 2.757 179.629 176.870 0.003 0.000 1.094 7 L CA 1.002 55.849 54.840 0.011 0.000 0.763 7 L CB -0.849 41.256 42.059 0.077 0.000 0.908 7 L HN 0.377 nan 8.230 nan 0.000 0.437 8 A N -0.023 122.810 122.820 0.022 0.000 1.968 8 A HA -0.149 4.202 4.320 0.052 0.000 0.217 8 A C 1.931 179.516 177.584 0.000 0.000 1.169 8 A CA 1.670 53.717 52.037 0.017 0.000 0.638 8 A CB -0.378 18.636 19.000 0.024 0.000 0.812 8 A HN 0.386 nan 8.150 nan 0.000 0.446 9 N N -1.908 116.781 118.700 -0.018 0.000 2.415 9 N HA 0.069 4.840 4.740 0.052 0.000 0.176 9 N C 0.187 175.649 175.510 -0.079 0.000 1.042 9 N CA -0.031 52.995 53.050 -0.040 0.000 0.902 9 N CB -0.300 38.173 38.487 -0.023 0.000 0.986 9 N HN 0.561 nan 8.380 nan 0.000 0.447 10 Y N 1.604 121.744 120.300 -0.265 0.000 2.712 10 Y HA 0.057 4.637 4.550 0.050 0.000 0.333 10 Y C -0.337 175.489 175.900 -0.124 0.000 1.225 10 Y CA 0.085 58.006 58.100 -0.298 0.000 1.499 10 Y CB 0.301 38.500 38.460 -0.435 0.000 1.288 10 Y HN -0.045 nan 8.280 nan 0.000 0.575 11 D N 8.052 128.039 120.400 -0.688 0.000 2.575 11 D HA 0.301 4.972 4.640 0.052 0.000 0.250 11 D C -2.263 173.692 176.300 -0.574 0.000 1.279 11 D CA -2.152 51.574 54.000 -0.457 0.000 0.925 11 D CB 1.848 42.486 40.800 -0.271 0.000 1.261 11 D HN 0.291 nan 8.370 nan 0.000 0.567 12 P HA 0.010 nan 4.420 nan 0.000 0.227 12 P C 0.734 178.064 177.300 0.050 0.000 1.161 12 P CA 0.471 63.570 63.100 -0.001 0.000 0.788 12 P CB 0.471 32.277 31.700 0.177 0.000 0.822 13 K N 0.425 120.791 120.400 -0.058 0.000 2.362 13 K HA 0.036 4.387 4.320 0.052 0.000 0.200 13 K C 2.045 178.549 176.600 -0.161 0.000 1.046 13 K CA 0.998 57.243 56.287 -0.071 0.000 0.952 13 K CB -0.532 31.924 32.500 -0.073 0.000 0.753 13 K HN 0.028 nan 8.250 nan 0.000 0.466 14 A N 0.715 123.343 122.820 -0.320 0.000 2.225 14 A HA -0.032 4.319 4.320 0.052 0.000 0.215 14 A C 0.024 177.106 177.584 -0.836 0.000 1.164 14 A CA 0.864 52.532 52.037 -0.615 0.000 0.710 14 A CB -0.297 18.183 19.000 -0.866 0.000 0.780 14 A HN 0.137 nan 8.150 nan 0.000 0.473 15 F N -1.425 118.474 119.950 -0.084 0.000 2.556 15 F HA 0.483 5.039 4.527 0.048 0.000 0.314 15 F C 0.076 175.851 175.800 -0.041 0.000 1.106 15 F CA -1.548 56.418 58.000 -0.056 0.000 0.911 15 F CB 1.486 40.457 39.000 -0.047 0.000 1.190 15 F HN -0.123 nan 8.300 nan 0.000 0.448 16 K N 2.219 122.707 120.400 0.146 0.000 2.484 16 K HA 0.515 4.866 4.320 0.052 0.000 0.280 16 K C -0.631 176.010 176.600 0.069 0.000 1.013 16 K CA 0.229 56.562 56.287 0.076 0.000 1.029 16 K CB 0.309 32.836 32.500 0.045 0.000 0.902 16 K HN 0.752 nan 8.250 nan 0.000 0.481 17 A N 4.011 126.865 122.820 0.058 0.000 2.322 17 A HA 0.566 4.917 4.320 0.052 0.000 0.327 17 A C -1.036 176.584 177.584 0.061 0.000 1.134 17 A CA -0.721 51.346 52.037 0.051 0.000 0.831 17 A CB 1.104 20.145 19.000 0.068 0.000 1.288 17 A HN 0.748 nan 8.150 nan 0.000 0.472 18 Q N -0.298 119.545 119.800 0.071 0.000 2.240 18 Q HA 0.628 4.999 4.340 0.052 0.000 0.260 18 Q C -0.730 175.381 176.000 0.186 0.000 1.018 18 Q CA -0.478 55.416 55.803 0.151 0.000 0.898 18 Q CB 1.271 30.104 28.738 0.158 0.000 1.301 18 Q HN 0.627 nan 8.270 nan 0.000 0.469 19 L N 1.417 122.783 121.223 0.239 0.000 2.380 19 L HA 0.313 4.684 4.340 0.052 0.000 0.273 19 L C -0.801 176.195 176.870 0.210 0.000 1.138 19 L CA -0.633 54.368 54.840 0.268 0.000 0.832 19 L CB 0.330 42.566 42.059 0.295 0.000 1.124 19 L HN 0.337 nan 8.230 nan 0.000 0.454 20 L N 3.829 125.181 121.223 0.215 0.000 2.376 20 L HA 0.602 4.973 4.340 0.052 0.000 0.275 20 L C -0.106 176.769 176.870 0.008 0.000 0.987 20 L CA -0.004 54.904 54.840 0.113 0.000 0.828 20 L CB 1.626 43.763 42.059 0.131 0.000 1.249 20 L HN 0.774 nan 8.230 nan 0.000 0.409 21 T N 1.700 116.187 114.554 -0.111 0.000 2.865 21 T HA 0.863 5.244 4.350 0.052 0.000 0.294 21 T C -0.438 174.181 174.700 -0.135 0.000 1.119 21 T CA -0.429 61.514 62.100 -0.262 0.000 1.007 21 T CB 1.651 70.223 68.868 -0.493 0.000 1.225 21 T HN 0.701 nan 8.240 nan 0.000 0.515 22 V N -1.766 118.065 119.914 -0.138 0.000 2.960 22 V HA 0.894 5.045 4.120 0.052 0.000 0.315 22 V C -1.530 174.502 176.094 -0.103 0.000 1.087 22 V CA -0.780 61.494 62.300 -0.042 0.000 0.982 22 V CB 1.997 33.837 31.823 0.028 0.000 1.039 22 V HN 1.045 nan 8.190 nan 0.000 0.437 23 D N 0.930 121.294 120.400 -0.060 0.000 2.596 23 D HA 0.791 5.462 4.640 0.052 0.000 0.234 23 D C -0.912 175.343 176.300 -0.075 0.000 1.181 23 D CA -0.126 53.783 54.000 -0.152 0.000 0.856 23 D CB 2.446 43.072 40.800 -0.291 0.000 1.498 23 D HN 1.158 nan 8.370 nan 0.000 0.446 24 A N 0.826 123.563 122.820 -0.137 0.000 2.393 24 A HA 0.607 4.958 4.320 0.052 0.000 0.306 24 A C -1.046 176.422 177.584 -0.194 0.000 1.050 24 A CA -0.599 51.372 52.037 -0.110 0.000 0.724 24 A CB 1.482 20.413 19.000 -0.115 0.000 1.248 24 A HN 0.236 nan 8.150 nan 0.000 0.424 25 V N 3.815 123.600 119.914 -0.215 0.000 2.293 25 V HA 0.335 4.486 4.120 0.052 0.000 0.275 25 V C -0.376 175.456 176.094 -0.437 0.000 1.021 25 V CA -0.127 61.953 62.300 -0.368 0.000 0.815 25 V CB 0.574 32.142 31.823 -0.424 0.000 1.025 25 V HN 0.716 nan 8.190 nan 0.000 0.448 26 L N 5.295 126.298 121.223 -0.366 0.000 2.282 26 L HA 0.616 4.987 4.340 0.052 0.000 0.288 26 L C -0.750 176.101 176.870 -0.033 0.000 1.033 26 L CA -0.235 54.495 54.840 -0.183 0.000 0.807 26 L CB 1.363 43.385 42.059 -0.062 0.000 1.209 26 L HN 0.392 nan 8.230 nan 0.000 0.423 27 F N 1.010 121.068 119.950 0.181 0.000 2.458 27 F HA 0.653 5.211 4.527 0.052 0.000 0.330 27 F C 0.559 176.397 175.800 0.062 0.000 1.082 27 F CA -0.540 57.543 58.000 0.139 0.000 0.995 27 F CB 2.206 41.207 39.000 0.001 0.000 1.170 27 F HN 0.274 nan 8.300 nan 0.000 0.478 28 T N 1.220 115.841 114.554 0.113 0.000 2.868 28 T HA 0.516 4.897 4.350 0.052 0.000 0.306 28 T C -1.880 172.643 174.700 -0.296 0.000 1.224 28 T CA -0.514 61.487 62.100 -0.165 0.000 1.012 28 T CB 0.632 69.182 68.868 -0.530 0.000 1.221 28 T HN 0.268 nan 8.240 nan 0.000 0.499 29 Y N 2.768 123.067 120.300 -0.001 0.000 2.353 29 Y HA 0.519 5.100 4.550 0.052 0.000 0.340 29 Y C 0.201 176.100 175.900 -0.003 0.000 0.972 29 Y CA -0.488 57.611 58.100 -0.001 0.000 1.157 29 Y CB 0.757 39.212 38.460 -0.009 0.000 1.157 29 Y HN 0.623 nan 8.280 nan 0.000 0.495 30 H N 3.168 122.214 119.070 -0.041 0.000 2.823 30 H HA 0.316 4.903 4.556 0.052 0.000 0.332 30 H C -0.777 174.461 175.328 -0.150 0.000 0.980 30 H CA -1.130 54.803 56.048 -0.192 0.000 1.286 30 H CB 0.719 30.257 29.762 -0.373 0.000 1.541 30 H HN 0.633 nan 8.280 nan 0.000 0.521 31 D N 4.879 124.984 120.400 -0.491 0.000 2.739 31 D HA -0.213 4.458 4.640 0.052 0.000 0.240 31 D C 0.222 176.427 176.300 -0.159 0.000 1.114 31 D CA 1.440 55.215 54.000 -0.375 0.000 0.695 31 D CB -0.890 39.634 40.800 -0.460 0.000 1.078 31 D HN 0.963 nan 8.370 nan 0.000 0.434 32 Q N -3.011 116.742 119.800 -0.079 0.000 2.217 32 Q HA -0.286 4.085 4.340 0.052 0.000 0.170 32 Q C 0.133 176.193 176.000 0.100 0.000 0.597 32 Q CA 1.696 57.495 55.803 -0.006 0.000 1.426 32 Q CB -0.983 27.732 28.738 -0.037 0.000 1.504 32 Q HN 0.598 nan 8.270 nan 0.000 0.860 33 Q N 0.747 120.595 119.800 0.081 0.000 2.256 33 Q HA 0.433 4.804 4.340 0.052 0.000 0.254 33 Q C -0.561 175.506 176.000 0.112 0.000 0.916 33 Q CA -0.600 55.267 55.803 0.106 0.000 0.932 33 Q CB 1.124 29.887 28.738 0.042 0.000 1.207 33 Q HN 0.138 nan 8.270 nan 0.000 0.426 34 L N 4.055 125.312 121.223 0.057 0.000 2.530 34 L HA 0.066 4.437 4.340 0.052 0.000 0.273 34 L C -0.806 176.056 176.870 -0.013 0.000 1.141 34 L CA 1.061 55.781 54.840 -0.201 0.000 0.905 34 L CB -0.171 41.750 42.059 -0.230 0.000 1.202 34 L HN 0.417 nan 8.230 nan 0.000 0.473 35 K N 3.658 124.089 120.400 0.051 0.000 2.328 35 K HA 0.708 5.059 4.320 0.052 0.000 0.246 35 K C -1.517 175.385 176.600 0.503 0.000 0.955 35 K CA -0.960 55.493 56.287 0.278 0.000 0.817 35 K CB 2.787 35.471 32.500 0.306 0.000 1.208 35 K HN 0.350 nan 8.250 nan 0.000 0.432 36 V N 2.885 123.099 119.914 0.499 0.000 2.680 36 V HA 0.376 4.527 4.120 0.052 0.000 0.309 36 V C -1.376 174.847 176.094 0.215 0.000 1.052 36 V CA -1.104 61.414 62.300 0.364 0.000 0.908 36 V CB 1.764 33.712 31.823 0.208 0.000 1.001 36 V HN 0.596 nan 8.190 nan 0.000 0.431 37 L N 7.347 128.478 121.223 -0.153 0.000 2.315 37 L HA 0.550 4.921 4.340 0.052 0.000 0.283 37 L C -0.771 175.985 176.870 -0.189 0.000 1.089 37 L CA 0.637 55.149 54.840 -0.548 0.000 0.833 37 L CB 0.331 41.764 42.059 -1.044 0.000 1.170 37 L HN 0.589 nan 8.230 nan 0.000 0.442 38 L N 5.725 126.964 121.223 0.027 0.000 2.370 38 L HA 0.719 5.090 4.340 0.052 0.000 0.266 38 L C -0.623 176.499 176.870 0.419 0.000 1.002 38 L CA -1.189 53.797 54.840 0.243 0.000 0.818 38 L CB 2.181 44.447 42.059 0.345 0.000 1.325 38 L HN 0.439 nan 8.230 nan 0.000 0.418 39 V N -0.547 119.577 119.914 0.349 0.000 2.769 39 V HA 0.531 4.682 4.120 0.052 0.000 0.312 39 V C -0.606 175.477 176.094 -0.018 0.000 1.058 39 V CA -0.773 61.647 62.300 0.200 0.000 0.952 39 V CB 1.713 33.560 31.823 0.040 0.000 1.019 39 V HN 0.898 nan 8.190 nan 0.000 0.445 40 Q N 2.249 121.745 119.800 -0.507 0.000 2.278 40 Q HA 0.456 4.827 4.340 0.052 0.000 0.257 40 Q C -0.326 175.442 176.000 -0.386 0.000 0.928 40 Q CA -0.630 54.658 55.803 -0.858 0.000 0.932 40 Q CB 1.130 29.009 28.738 -1.432 0.000 1.221 40 Q HN 0.796 nan 8.270 nan 0.000 0.434 41 R N 1.679 122.019 120.500 -0.266 0.000 2.442 41 R HA 0.113 4.484 4.340 0.052 0.000 0.291 41 R C 0.247 176.461 176.300 -0.144 0.000 1.069 41 R CA 0.197 56.221 56.100 -0.127 0.000 1.022 41 R CB 0.600 30.875 30.300 -0.043 0.000 0.976 41 R HN 0.672 nan 8.270 nan 0.000 0.443 42 S N 1.363 116.998 115.700 -0.108 0.000 2.601 42 S HA 0.204 4.705 4.470 0.052 0.000 0.244 42 S C 0.008 174.533 174.600 -0.127 0.000 1.001 42 S CA -0.742 57.385 58.200 -0.122 0.000 0.984 42 S CB -0.020 63.119 63.200 -0.102 0.000 0.842 42 S HN 0.476 nan 8.310 nan 0.000 0.474 43 N N 1.284 119.925 118.700 -0.098 0.000 2.265 43 N HA 0.422 5.193 4.740 0.052 0.000 0.300 43 N C -0.993 174.467 175.510 -0.084 0.000 1.148 43 N CA -0.560 52.440 53.050 -0.083 0.000 0.772 43 N CB 1.015 39.527 38.487 0.041 0.000 1.434 43 N HN 0.270 nan 8.380 nan 0.000 0.481 44 H N -0.114 118.970 119.070 0.023 0.000 2.671 44 H HA 0.269 4.856 4.556 0.052 0.000 0.372 44 H C -1.569 173.803 175.328 0.073 0.000 1.227 44 H CA -0.742 55.303 56.048 -0.005 0.000 1.426 44 H CB 0.246 29.988 29.762 -0.034 0.000 1.480 44 H HN 0.350 nan 8.280 nan 0.000 0.611 45 P HA 0.014 nan 4.420 nan 0.000 0.274 45 P C -0.581 176.652 177.300 -0.112 0.000 1.260 45 P CA -0.339 62.702 63.100 -0.098 0.000 0.793 45 P CB 0.286 31.781 31.700 -0.341 0.000 1.048 46 F N -4.293 115.554 119.950 -0.173 0.000 3.091 46 F HA -0.195 4.358 4.527 0.045 0.000 0.288 46 F C 0.566 176.277 175.800 -0.148 0.000 0.907 46 F CA 0.005 57.872 58.000 -0.221 0.000 1.028 46 F CB -2.319 36.422 39.000 -0.431 0.000 1.022 46 F HN 0.162 nan 8.300 nan 0.000 0.665 47 L N 0.702 121.909 121.223 -0.027 0.000 2.499 47 L HA 0.424 4.795 4.340 0.052 0.000 0.273 47 L C 1.396 178.212 176.870 -0.089 0.000 1.195 47 L CA 1.300 56.068 54.840 -0.120 0.000 0.882 47 L CB 0.707 42.578 42.059 -0.313 0.000 1.133 47 L HN 0.634 nan 8.230 nan 0.000 0.483 48 G N 3.303 112.030 108.800 -0.122 0.000 2.268 48 G HA2 -0.266 3.725 3.960 0.052 0.000 0.240 48 G HA3 -0.266 3.725 3.960 0.052 0.000 0.240 48 G C -0.084 174.721 174.900 -0.158 0.000 1.010 48 G CA 0.014 45.034 45.100 -0.133 0.000 0.618 48 G HN 0.442 nan 8.290 nan 0.000 0.516 49 L N 0.514 121.682 121.223 -0.092 0.000 2.436 49 L HA 0.610 4.981 4.340 0.052 0.000 0.265 49 L C 0.668 177.460 176.870 -0.130 0.000 1.168 49 L CA -0.467 54.344 54.840 -0.050 0.000 0.815 49 L CB 0.144 42.222 42.059 0.031 0.000 1.109 49 L HN 0.264 nan 8.230 nan 0.000 0.462 50 W N 1.240 122.505 121.300 -0.058 0.000 2.251 50 W HA 0.575 5.265 4.660 0.050 0.000 0.329 50 W C 0.684 177.163 176.519 -0.067 0.000 1.234 50 W CA 0.311 57.621 57.345 -0.058 0.000 1.228 50 W CB 0.945 30.314 29.460 -0.151 0.000 1.135 50 W HN 0.609 nan 8.180 nan 0.000 0.576 51 G N 0.639 109.587 108.800 0.247 0.000 2.634 51 G HA2 0.561 4.552 3.960 0.052 0.000 0.309 51 G HA3 0.561 4.552 3.960 0.052 0.000 0.309 51 G C -1.830 173.251 174.900 0.303 0.000 1.299 51 G CA -1.243 44.024 45.100 0.278 0.000 0.798 51 G HN 0.366 nan 8.290 nan 0.000 0.490 52 L N 1.857 123.307 121.223 0.378 0.000 2.417 52 L HA 0.352 4.723 4.340 0.052 0.000 0.268 52 L C -1.783 175.081 176.870 -0.010 0.000 1.158 52 L CA -1.572 53.258 54.840 -0.017 0.000 0.819 52 L CB 1.166 42.995 42.059 -0.383 0.000 1.112 52 L HN 0.249 nan 8.230 nan 0.000 0.458 53 P HA 0.145 nan 4.420 nan 0.000 0.270 53 P C -0.295 176.945 177.300 -0.099 0.000 1.242 53 P CA 0.162 63.222 63.100 -0.066 0.000 0.768 53 P CB 0.946 32.583 31.700 -0.105 0.000 0.820 54 G N 1.435 110.190 108.800 -0.075 0.000 2.947 54 G HA2 0.830 4.821 3.960 0.052 0.000 0.293 54 G HA3 0.830 4.821 3.960 0.052 0.000 0.293 54 G C -0.659 174.173 174.900 -0.113 0.000 1.243 54 G CA -0.500 44.529 45.100 -0.120 0.000 0.802 54 G HN 0.717 nan 8.290 nan 0.000 0.560 55 G N -2.134 106.545 108.800 -0.201 0.000 2.359 55 G HA2 0.462 4.453 3.960 0.052 0.000 0.293 55 G HA3 0.462 4.453 3.960 0.052 0.000 0.293 55 G C -1.664 173.050 174.900 -0.309 0.000 1.300 55 G CA -0.911 44.061 45.100 -0.213 0.000 0.888 55 G HN 0.612 nan 8.290 nan 0.000 0.541 56 F N 0.173 120.121 119.950 -0.002 0.000 2.399 56 F HA 0.642 5.197 4.527 0.048 0.000 0.328 56 F C 1.299 177.101 175.800 0.003 0.000 1.084 56 F CA -0.616 57.387 58.000 0.005 0.000 1.053 56 F CB 1.282 40.290 39.000 0.013 0.000 1.209 56 F HN 0.287 nan 8.300 nan 0.000 0.502 57 I N 1.913 122.609 120.570 0.210 0.000 2.648 57 I HA -0.030 4.171 4.170 0.052 0.000 0.284 57 I C -0.061 176.123 176.117 0.111 0.000 1.153 57 I CA 0.512 61.884 61.300 0.120 0.000 1.426 57 I CB 0.255 38.315 38.000 0.100 0.000 1.381 57 I HN 0.462 nan 8.210 nan 0.000 0.571 58 D N 6.434 126.875 120.400 0.069 0.000 2.464 58 D HA 0.131 4.802 4.640 0.052 0.000 0.243 58 D C 0.741 177.062 176.300 0.034 0.000 1.104 58 D CA -0.314 53.716 54.000 0.049 0.000 0.883 58 D CB 0.821 41.645 40.800 0.040 0.000 1.050 58 D HN 0.498 nan 8.370 nan 0.000 0.524 59 E N 1.003 121.223 120.200 0.035 0.000 2.331 59 E HA -0.126 4.255 4.350 0.052 0.000 0.199 59 E C 1.241 177.853 176.600 0.020 0.000 1.008 59 E CA 0.811 57.228 56.400 0.028 0.000 0.843 59 E CB 0.324 30.041 29.700 0.030 0.000 0.761 59 E HN 0.403 nan 8.360 nan 0.000 0.507 60 T N -0.224 114.340 114.554 0.017 0.000 2.833 60 T HA -0.147 4.234 4.350 0.052 0.000 0.269 60 T C 1.983 176.688 174.700 0.010 0.000 1.054 60 T CA 1.464 63.571 62.100 0.012 0.000 1.135 60 T CB -0.086 68.788 68.868 0.010 0.000 0.869 60 T HN 0.514 nan 8.240 nan 0.000 0.466 61 C N -1.121 118.185 119.300 0.010 0.000 3.276 61 C HA 0.344 4.835 4.460 0.052 0.000 0.512 61 C C 0.039 175.033 174.990 0.006 0.000 1.376 61 C CA -0.807 58.215 59.018 0.006 0.000 2.319 61 C CB -0.429 27.312 27.740 0.003 0.000 3.330 61 C HN 0.114 nan 8.230 nan 0.000 0.596 62 D N 2.934 123.339 120.400 0.009 0.000 2.363 62 D HA 0.069 4.740 4.640 0.052 0.000 0.263 62 D C 1.064 177.370 176.300 0.009 0.000 1.258 62 D CA 0.538 54.542 54.000 0.006 0.000 0.907 62 D CB 0.539 41.346 40.800 0.011 0.000 1.107 62 D HN 0.595 nan 8.370 nan 0.000 0.495 63 E N 1.667 121.870 120.200 0.005 0.000 2.112 63 E HA -0.108 4.273 4.350 0.052 0.000 0.190 63 E C -0.020 176.587 176.600 0.012 0.000 0.979 63 E CA 0.525 56.930 56.400 0.008 0.000 0.814 63 E CB 0.425 30.128 29.700 0.005 0.000 0.762 63 E HN 0.463 nan 8.360 nan 0.000 0.460 64 S N -1.876 113.829 115.700 0.008 0.000 2.625 64 S HA 0.281 4.782 4.470 0.052 0.000 0.271 64 S C 0.863 175.468 174.600 0.010 0.000 1.161 64 S CA -0.818 57.391 58.200 0.016 0.000 0.820 64 S CB 0.723 63.933 63.200 0.017 0.000 1.137 64 S HN 0.107 nan 8.310 nan 0.000 0.470 65 L N 0.905 122.149 121.223 0.035 0.000 2.043 65 L HA -0.142 4.229 4.340 0.052 0.000 0.212 65 L C 2.873 179.698 176.870 -0.076 0.000 1.075 65 L CA 2.210 57.075 54.840 0.040 0.000 0.752 65 L CB -0.560 41.593 42.059 0.156 0.000 0.891 65 L HN 0.978 nan 8.230 nan 0.000 0.432 66 E N 0.065 120.216 120.200 -0.082 0.000 2.085 66 E HA -0.333 4.048 4.350 0.052 0.000 0.194 66 E C 2.189 178.680 176.600 -0.183 0.000 0.994 66 E CA 1.755 58.029 56.400 -0.211 0.000 0.801 66 E CB -0.023 29.631 29.700 -0.077 0.000 0.743 66 E HN 0.501 nan 8.360 nan 0.000 0.453 67 Q N -0.229 119.513 119.800 -0.096 0.000 2.046 67 Q HA -0.142 4.229 4.340 0.052 0.000 0.200 67 Q C 2.002 177.949 176.000 -0.087 0.000 0.975 67 Q CA 2.281 58.039 55.803 -0.075 0.000 0.836 67 Q CB -0.087 28.628 28.738 -0.038 0.000 0.896 67 Q HN 0.245 nan 8.270 nan 0.000 0.428 68 T N 0.534 115.042 114.554 -0.076 0.000 2.624 68 T HA -0.201 4.180 4.350 0.052 0.000 0.268 68 T C 1.764 176.396 174.700 -0.112 0.000 1.041 68 T CA 1.586 63.646 62.100 -0.067 0.000 1.159 68 T CB -0.700 68.147 68.868 -0.035 0.000 0.863 68 T HN 0.237 nan 8.240 nan 0.000 0.434 69 V N 1.101 120.894 119.914 -0.201 0.000 2.358 69 V HA -0.068 4.083 4.120 0.052 0.000 0.246 69 V C 2.337 178.307 176.094 -0.207 0.000 1.047 69 V CA 1.486 63.634 62.300 -0.254 0.000 1.035 69 V CB -0.528 30.983 31.823 -0.520 0.000 0.658 69 V HN 0.480 nan 8.190 nan 0.000 0.452 70 L N -0.230 120.874 121.223 -0.198 0.000 2.131 70 L HA -0.148 4.223 4.340 0.052 0.000 0.210 70 L C 2.724 179.535 176.870 -0.098 0.000 1.092 70 L CA 2.084 56.839 54.840 -0.141 0.000 0.759 70 L CB -0.590 41.397 42.059 -0.119 0.000 0.903 70 L HN 0.312 nan 8.230 nan 0.000 0.435 71 R N 0.068 120.517 120.500 -0.085 0.000 2.075 71 R HA -0.111 4.260 4.340 0.052 0.000 0.226 71 R C 2.282 178.550 176.300 -0.053 0.000 1.114 71 R CA 0.789 56.855 56.100 -0.056 0.000 0.972 71 R CB 0.149 30.425 30.300 -0.041 0.000 0.869 71 R HN 0.067 nan 8.270 nan 0.000 0.437 72 K N 0.993 121.355 120.400 -0.063 0.000 2.057 72 K HA -0.115 4.236 4.320 0.052 0.000 0.207 72 K C 2.091 178.649 176.600 -0.070 0.000 1.049 72 K CA 1.122 57.375 56.287 -0.057 0.000 0.931 72 K CB -0.515 31.945 32.500 -0.067 0.000 0.714 72 K HN 0.263 nan 8.250 nan 0.000 0.440 73 L N 0.369 121.538 121.223 -0.091 0.000 2.046 73 L HA -0.170 4.201 4.340 0.052 0.000 0.208 73 L C 2.426 179.247 176.870 -0.082 0.000 1.077 73 L CA 1.399 56.179 54.840 -0.100 0.000 0.747 73 L CB -0.496 41.493 42.059 -0.117 0.000 0.896 73 L HN 0.112 nan 8.230 nan 0.000 0.432 74 A N -0.492 122.288 122.820 -0.067 0.000 1.929 74 A HA -0.175 4.176 4.320 0.052 0.000 0.216 74 A C 2.136 179.695 177.584 -0.043 0.000 1.176 74 A CA 1.316 53.322 52.037 -0.051 0.000 0.628 74 A CB -0.318 18.656 19.000 -0.042 0.000 0.816 74 A HN 0.422 nan 8.150 nan 0.000 0.444 75 E N -0.003 120.174 120.200 -0.039 0.000 2.017 75 E HA -0.161 4.220 4.350 0.052 0.000 0.193 75 E C 1.757 178.338 176.600 -0.032 0.000 0.997 75 E CA 1.443 57.826 56.400 -0.028 0.000 0.804 75 E CB -0.137 29.552 29.700 -0.019 0.000 0.757 75 E HN 0.542 nan 8.360 nan 0.000 0.448 76 K N -0.559 119.817 120.400 -0.040 0.000 2.459 76 K HA 0.066 4.417 4.320 0.052 0.000 0.193 76 K C 1.209 177.777 176.600 -0.053 0.000 1.030 76 K CA 0.737 57.000 56.287 -0.040 0.000 1.026 76 K CB 0.532 33.010 32.500 -0.037 0.000 0.809 76 K HN -0.012 nan 8.250 nan 0.000 0.504 77 T N -1.205 113.309 114.554 -0.067 0.000 3.051 77 T HA 0.201 4.582 4.350 0.052 0.000 0.254 77 T C 0.586 175.240 174.700 -0.076 0.000 0.916 77 T CA 0.473 62.516 62.100 -0.094 0.000 0.894 77 T CB 0.608 69.393 68.868 -0.139 0.000 1.251 77 T HN 0.133 nan 8.240 nan 0.000 0.517 78 A N 0.756 123.542 122.820 -0.057 0.000 3.132 78 A HA -0.155 4.196 4.320 0.052 0.000 0.266 78 A C 0.479 178.037 177.584 -0.043 0.000 1.216 78 A CA 1.063 53.075 52.037 -0.042 0.000 0.985 78 A CB -2.336 16.646 19.000 -0.031 0.000 1.102 78 A HN 0.451 nan 8.150 nan 0.000 0.833 79 V N 0.524 120.404 119.914 -0.057 0.000 2.439 79 V HA 0.506 4.657 4.120 0.052 0.000 0.282 79 V C 0.256 176.325 176.094 -0.042 0.000 1.039 79 V CA -0.088 62.190 62.300 -0.038 0.000 0.913 79 V CB 1.725 33.521 31.823 -0.045 0.000 0.983 79 V HN 0.490 nan 8.190 nan 0.000 0.460 80 V N 7.813 127.712 119.914 -0.025 0.000 2.349 80 V HA 0.380 4.531 4.120 0.052 0.000 0.284 80 V C -2.040 174.038 176.094 -0.026 0.000 1.014 80 V CA -1.521 60.759 62.300 -0.033 0.000 0.826 80 V CB 1.749 33.557 31.823 -0.025 0.000 1.009 80 V HN 0.767 nan 8.190 nan 0.000 0.431 81 P HA 0.261 nan 4.420 nan 0.000 0.274 81 P C -2.030 175.236 177.300 -0.055 0.000 1.237 81 P CA -1.416 61.640 63.100 -0.073 0.000 0.793 81 P CB 0.637 32.241 31.700 -0.160 0.000 0.977 82 P HA -0.066 nan 4.420 nan 0.000 0.222 82 P C -0.094 177.311 177.300 0.176 0.000 1.147 82 P CA 1.534 64.683 63.100 0.082 0.000 0.790 82 P CB -0.177 31.619 31.700 0.159 0.000 0.780 83 Y N -2.768 117.553 120.300 0.035 0.000 2.750 83 Y HA 0.703 5.284 4.550 0.051 0.000 0.335 83 Y C -1.780 174.141 175.900 0.035 0.000 1.252 83 Y CA -1.944 56.175 58.100 0.033 0.000 1.064 83 Y CB 0.371 38.858 38.460 0.044 0.000 1.321 83 Y HN -0.270 nan 8.280 nan 0.000 0.451 84 I N 1.840 122.509 120.570 0.165 0.000 2.607 84 I HA 0.444 4.645 4.170 0.052 0.000 0.290 84 I C -1.511 174.807 176.117 0.335 0.000 1.129 84 I CA -0.671 60.678 61.300 0.082 0.000 1.042 84 I CB 2.104 40.059 38.000 -0.076 0.000 1.242 84 I HN 0.828 nan 8.210 nan 0.000 0.421 85 E N 6.103 126.534 120.200 0.384 0.000 2.266 85 E HA 0.452 4.833 4.350 0.052 0.000 0.268 85 E C -1.257 175.491 176.600 0.247 0.000 0.879 85 E CA -0.935 55.673 56.400 0.346 0.000 0.762 85 E CB 1.608 31.486 29.700 0.296 0.000 1.199 85 E HN 0.578 nan 8.360 nan 0.000 0.422 86 Q N 2.180 122.007 119.800 0.045 0.000 2.313 86 Q HA 0.084 4.455 4.340 0.052 0.000 0.266 86 Q C -0.133 175.747 176.000 -0.200 0.000 0.989 86 Q CA -0.179 55.390 55.803 -0.389 0.000 0.890 86 Q CB 1.009 29.542 28.738 -0.341 0.000 1.200 86 Q HN 0.745 nan 8.270 nan 0.000 0.396 87 L N 4.790 125.864 121.223 -0.249 0.000 2.379 87 L HA 0.296 4.667 4.340 0.052 0.000 0.190 87 L C -0.118 176.684 176.870 -0.112 0.000 1.111 87 L CA 1.037 55.809 54.840 -0.113 0.000 0.820 87 L CB 0.634 42.647 42.059 -0.077 0.000 1.046 87 L HN 0.935 nan 8.230 nan 0.000 0.485 88 C N -3.373 115.838 119.300 -0.148 0.000 3.292 88 C HA 0.652 5.143 4.460 0.052 0.000 0.338 88 C C -0.481 174.434 174.990 -0.124 0.000 1.323 88 C CA -0.667 58.286 59.018 -0.109 0.000 1.232 88 C CB 0.842 28.543 27.740 -0.064 0.000 1.517 88 C HN 0.294 nan 8.230 nan 0.000 0.470 89 T N 1.944 116.446 114.554 -0.085 0.000 2.786 89 T HA 0.624 5.005 4.350 0.052 0.000 0.283 89 T C -0.396 174.282 174.700 -0.036 0.000 0.992 89 T CA -0.272 61.789 62.100 -0.065 0.000 0.954 89 T CB 1.259 70.100 68.868 -0.045 0.000 0.934 89 T HN 0.786 nan 8.240 nan 0.000 0.440 90 V N 2.841 122.731 119.914 -0.040 0.000 2.398 90 V HA 0.830 4.981 4.120 0.052 0.000 0.286 90 V C 0.539 176.615 176.094 -0.029 0.000 1.026 90 V CA -0.634 61.645 62.300 -0.036 0.000 0.868 90 V CB 1.642 33.437 31.823 -0.047 0.000 0.982 90 V HN 1.033 nan 8.190 nan 0.000 0.443 91 G N 4.176 112.960 108.800 -0.027 0.000 2.753 91 G HA2 0.685 4.676 3.960 0.052 0.000 0.282 91 G HA3 0.685 4.676 3.960 0.052 0.000 0.282 91 G C -1.063 173.661 174.900 -0.292 0.000 1.512 91 G CA -0.526 44.558 45.100 -0.026 0.000 1.076 91 G HN 0.863 nan 8.290 nan 0.000 0.545 92 N N 0.013 118.311 118.700 -0.671 0.000 3.308 92 N HA 0.278 5.049 4.740 0.052 0.000 0.276 92 N C 0.341 175.088 175.510 -1.272 0.000 1.533 92 N CA -0.746 51.687 53.050 -1.028 0.000 0.878 92 N CB 0.563 38.784 38.487 -0.444 0.000 1.566 92 N HN 0.227 nan 8.380 nan 0.000 0.546 93 N N -1.604 116.492 118.700 -1.006 0.000 2.336 93 N HA 0.047 4.818 4.740 0.052 0.000 0.189 93 N C 0.207 175.555 175.510 -0.269 0.000 1.113 93 N CA 0.842 53.482 53.050 -0.682 0.000 0.858 93 N CB -0.160 38.066 38.487 -0.435 0.000 0.970 93 N HN 0.568 nan 8.380 nan 0.000 0.471 94 S N 0.176 115.746 115.700 -0.216 0.000 2.524 94 S HA 0.079 4.580 4.470 0.052 0.000 0.222 94 S C 1.734 176.321 174.600 -0.021 0.000 1.040 94 S CA -0.419 57.730 58.200 -0.085 0.000 0.915 94 S CB -0.176 62.984 63.200 -0.067 0.000 0.831 94 S HN 0.417 nan 8.310 nan 0.000 0.492 95 R N 1.105 121.580 120.500 -0.041 0.000 2.189 95 R HA 0.168 4.539 4.340 0.052 0.000 0.223 95 R C -0.166 176.252 176.300 0.196 0.000 1.092 95 R CA 1.251 57.379 56.100 0.047 0.000 0.989 95 R CB -0.337 29.960 30.300 -0.004 0.000 0.876 95 R HN 0.286 nan 8.270 nan 0.000 0.457 96 D N -0.233 120.268 120.400 0.168 0.000 2.542 96 D HA 0.278 4.949 4.640 0.052 0.000 0.252 96 D C 0.191 176.614 176.300 0.205 0.000 1.222 96 D CA -0.286 53.896 54.000 0.303 0.000 0.895 96 D CB 1.987 42.914 40.800 0.212 0.000 1.207 96 D HN 0.113 nan 8.370 nan 0.000 0.558 97 A N 4.248 127.190 122.820 0.204 0.000 2.024 97 A HA -0.194 4.157 4.320 0.052 0.000 0.220 97 A C 1.876 179.521 177.584 0.102 0.000 1.164 97 A CA 1.131 53.229 52.037 0.101 0.000 0.643 97 A CB -0.201 18.816 19.000 0.028 0.000 0.806 97 A HN 0.635 nan 8.150 nan 0.000 0.451 98 R N -0.945 119.646 120.500 0.153 0.000 2.293 98 R HA 0.163 4.534 4.340 0.052 0.000 0.219 98 R C 0.978 177.362 176.300 0.140 0.000 1.091 98 R CA 0.498 56.684 56.100 0.145 0.000 1.004 98 R CB -0.307 30.111 30.300 0.198 0.000 0.865 98 R HN 0.650 nan 8.270 nan 0.000 0.469 99 G N -1.124 107.763 108.800 0.144 0.000 2.369 99 G HA2 -0.109 3.882 3.960 0.052 0.000 0.307 99 G HA3 -0.109 3.882 3.960 0.052 0.000 0.307 99 G C -1.720 173.297 174.900 0.195 0.000 1.327 99 G CA -0.987 44.213 45.100 0.166 0.000 0.963 99 G HN 0.218 nan 8.290 nan 0.000 0.590 100 W N 1.003 122.343 121.300 0.067 0.000 2.493 100 W HA 0.387 5.061 4.660 0.024 0.000 0.337 100 W C 0.897 177.453 176.519 0.062 0.000 1.234 100 W CA 1.945 59.325 57.345 0.059 0.000 1.286 100 W CB 0.592 30.082 29.460 0.050 0.000 1.188 100 W HN 0.836 nan 8.180 nan 0.000 0.564 101 S N 4.520 120.363 115.700 0.237 0.000 2.548 101 S HA 0.686 5.187 4.470 0.052 0.000 0.276 101 S C -1.564 173.121 174.600 0.142 0.000 1.129 101 S CA -0.897 57.407 58.200 0.174 0.000 0.931 101 S CB 1.148 64.373 63.200 0.043 0.000 1.068 101 S HN 0.193 nan 8.310 nan 0.000 0.480 102 V N 3.595 123.606 119.914 0.161 0.000 2.487 102 V HA 0.663 4.814 4.120 0.052 0.000 0.298 102 V C 0.140 176.240 176.094 0.010 0.000 1.028 102 V CA -0.512 61.855 62.300 0.111 0.000 0.860 102 V CB 1.665 33.589 31.823 0.168 0.000 0.991 102 V HN 0.928 nan 8.190 nan 0.000 0.427 103 T N 4.128 118.662 114.554 -0.034 0.000 2.841 103 T HA 0.614 4.995 4.350 0.052 0.000 0.283 103 T C -0.901 173.761 174.700 -0.063 0.000 1.000 103 T CA -0.322 61.731 62.100 -0.078 0.000 0.977 103 T CB 1.488 70.273 68.868 -0.138 0.000 0.979 103 T HN 0.353 nan 8.240 nan 0.000 0.446 104 V N 4.646 124.530 119.914 -0.050 0.000 2.318 104 V HA 0.358 4.509 4.120 0.052 0.000 0.271 104 V C 0.616 176.654 176.094 -0.093 0.000 1.030 104 V CA -0.959 61.296 62.300 -0.074 0.000 0.844 104 V CB 0.563 32.383 31.823 -0.004 0.000 1.015 104 V HN 1.016 nan 8.190 nan 0.000 0.460 105 C N 6.413 125.606 119.300 -0.179 0.000 2.388 105 C HA 0.704 5.195 4.460 0.052 0.000 0.362 105 C C -0.277 174.554 174.990 -0.266 0.000 1.266 105 C CA -0.428 58.504 59.018 -0.143 0.000 2.028 105 C CB -0.146 27.512 27.740 -0.137 0.000 2.440 105 C HN 0.778 nan 8.230 nan 0.000 0.547 106 Y N 1.680 121.924 120.300 -0.093 0.000 2.621 106 Y HA 0.671 5.252 4.550 0.052 0.000 0.334 106 Y C 0.635 176.480 175.900 -0.090 0.000 1.074 106 Y CA -0.359 57.701 58.100 -0.068 0.000 1.149 106 Y CB 2.095 40.514 38.460 -0.068 0.000 1.302 106 Y HN 0.621 nan 8.280 nan 0.000 0.501 107 T N 0.512 115.136 114.554 0.117 0.000 2.932 107 T HA 0.830 5.211 4.350 0.052 0.000 0.318 107 T C -1.856 172.852 174.700 0.013 0.000 1.265 107 T CA -0.417 61.694 62.100 0.019 0.000 1.036 107 T CB 0.995 69.887 68.868 0.041 0.000 1.209 107 T HN 0.905 nan 8.240 nan 0.000 0.484 108 A N 2.583 125.360 122.820 -0.072 0.000 2.572 108 A HA 0.815 5.166 4.320 0.052 0.000 0.295 108 A C -1.852 175.755 177.584 0.038 0.000 1.072 108 A CA -0.702 51.219 52.037 -0.193 0.000 0.691 108 A CB 1.680 20.293 19.000 -0.645 0.000 1.291 108 A HN 0.916 nan 8.150 nan 0.000 0.404 109 L N 2.457 123.778 121.223 0.163 0.000 2.307 109 L HA 0.941 5.312 4.340 0.052 0.000 0.284 109 L C -0.233 176.742 176.870 0.175 0.000 1.023 109 L CA -0.110 54.876 54.840 0.244 0.000 0.810 109 L CB 1.018 43.260 42.059 0.305 0.000 1.231 109 L HN 0.928 nan 8.230 nan 0.000 0.423 110 M N 1.649 121.332 119.600 0.138 0.000 2.880 110 M HA 0.592 5.103 4.480 0.052 0.000 0.269 110 M C -0.906 175.430 176.300 0.060 0.000 1.248 110 M CA -0.725 54.633 55.300 0.096 0.000 0.821 110 M CB 1.570 34.197 32.600 0.044 0.000 1.650 110 M HN 0.328 nan 8.290 nan 0.000 0.479 111 S N 0.546 116.276 115.700 0.049 0.000 2.592 111 S HA 0.296 4.797 4.470 0.052 0.000 0.271 111 S C -0.908 173.655 174.600 -0.061 0.000 1.326 111 S CA -0.557 57.662 58.200 0.030 0.000 1.024 111 S CB 0.352 63.585 63.200 0.055 0.000 0.921 111 S HN 0.589 nan 8.310 nan 0.000 0.527 112 Y N 2.097 122.252 120.300 -0.241 0.000 2.712 112 Y HA 0.074 4.654 4.550 0.051 0.000 0.333 112 Y C 0.287 176.049 175.900 -0.231 0.000 1.225 112 Y CA 0.637 58.459 58.100 -0.463 0.000 1.499 112 Y CB 0.253 38.446 38.460 -0.446 0.000 1.288 112 Y HN 0.540 nan 8.280 nan 0.000 0.575 113 Q N 4.601 123.873 119.800 -0.880 0.000 2.347 113 Q HA 0.624 4.995 4.340 0.052 0.000 0.271 113 Q C -0.987 174.566 176.000 -0.746 0.000 1.064 113 Q CA -1.126 54.342 55.803 -0.560 0.000 0.800 113 Q CB 2.043 30.696 28.738 -0.140 0.000 1.304 113 Q HN 0.912 nan 8.270 nan 0.000 0.438 114 A N 1.222 123.725 122.820 -0.528 0.000 2.498 114 A HA 0.345 4.696 4.320 0.052 0.000 0.239 114 A C 0.160 177.708 177.584 -0.061 0.000 1.068 114 A CA -0.244 51.655 52.037 -0.231 0.000 0.766 114 A CB -0.295 18.689 19.000 -0.028 0.000 1.003 114 A HN 0.838 nan 8.150 nan 0.000 0.497 115 C N 1.272 120.581 119.300 0.015 0.000 2.493 115 C HA 0.898 5.389 4.460 0.052 0.000 0.326 115 C C -0.462 174.522 174.990 -0.009 0.000 1.200 115 C CA -0.786 58.219 59.018 -0.023 0.000 1.739 115 C CB 1.013 28.684 27.740 -0.114 0.000 2.300 115 C HN 0.959 nan 8.230 nan 0.000 0.500 116 Q N 1.673 121.461 119.800 -0.021 0.000 2.345 116 Q HA 0.661 5.032 4.340 0.052 0.000 0.275 116 Q C -0.580 175.409 176.000 -0.018 0.000 1.063 116 Q CA -0.558 55.240 55.803 -0.008 0.000 0.819 116 Q CB 1.464 30.200 28.738 -0.003 0.000 1.356 116 Q HN 0.960 nan 8.270 nan 0.000 0.418 117 I N 0.194 120.757 120.570 -0.012 0.000 2.634 117 I HA 0.283 4.484 4.170 0.052 0.000 0.284 117 I C -0.114 175.993 176.117 -0.017 0.000 1.124 117 I CA 0.197 61.486 61.300 -0.019 0.000 1.417 117 I CB 0.842 38.829 38.000 -0.021 0.000 1.396 117 I HN 0.719 nan 8.210 nan 0.000 0.571 118 Q N 5.690 125.478 119.800 -0.020 0.000 2.064 118 Q HA 0.507 4.878 4.340 0.052 0.000 0.213 118 Q C -0.539 175.452 176.000 -0.014 0.000 0.779 118 Q CA -0.101 55.693 55.803 -0.016 0.000 1.032 118 Q CB 1.679 30.406 28.738 -0.018 0.000 1.203 118 Q HN 0.816 nan 8.270 nan 0.000 0.457 119 I N -1.607 118.954 120.570 -0.015 0.000 2.918 119 I HA 0.431 4.632 4.170 0.052 0.000 0.301 119 I C -0.303 175.806 176.117 -0.014 0.000 1.312 119 I CA -0.326 60.967 61.300 -0.011 0.000 1.007 119 I CB 1.727 39.723 38.000 -0.007 0.000 1.281 119 I HN -0.038 nan 8.210 nan 0.000 0.440 120 A N 2.682 125.495 122.820 -0.011 0.000 2.119 120 A HA -0.059 4.292 4.320 0.052 0.000 0.217 120 A C 1.842 179.414 177.584 -0.020 0.000 1.153 120 A CA 1.478 53.505 52.037 -0.016 0.000 0.692 120 A CB -0.764 18.229 19.000 -0.013 0.000 0.799 120 A HN 0.874 nan 8.150 nan 0.000 0.458 121 S N -0.622 115.072 115.700 -0.009 0.000 2.555 121 S HA 0.175 4.676 4.470 0.052 0.000 0.230 121 S C 0.585 175.172 174.600 -0.022 0.000 0.978 121 S CA 0.525 58.724 58.200 -0.002 0.000 0.934 121 S CB -1.163 62.054 63.200 0.029 0.000 0.766 121 S HN 1.041 nan 8.310 nan 0.000 0.533 122 V N -1.394 118.496 119.914 -0.039 0.000 2.962 122 V HA 0.837 4.988 4.120 0.052 0.000 0.313 122 V C 0.461 176.503 176.094 -0.087 0.000 1.099 122 V CA -0.258 61.999 62.300 -0.072 0.000 0.971 122 V CB 1.774 33.559 31.823 -0.062 0.000 1.028 122 V HN 0.199 nan 8.190 nan 0.000 0.430 123 S N -0.518 115.102 115.700 -0.134 0.000 2.559 123 S HA 0.373 4.874 4.470 0.052 0.000 0.226 123 S C 0.086 174.622 174.600 -0.107 0.000 1.030 123 S CA 0.223 58.355 58.200 -0.114 0.000 0.956 123 S CB 0.104 63.230 63.200 -0.123 0.000 0.900 123 S HN 0.924 nan 8.310 nan 0.000 0.510 124 D N -0.342 119.964 120.400 -0.156 0.000 2.622 124 D HA 0.585 5.256 4.640 0.052 0.000 0.255 124 D C -1.967 174.341 176.300 0.014 0.000 1.246 124 D CA -0.350 53.614 54.000 -0.061 0.000 0.795 124 D CB 2.370 43.136 40.800 -0.056 0.000 1.369 124 D HN 0.084 nan 8.370 nan 0.000 0.425 125 V N 1.260 121.294 119.914 0.200 0.000 2.891 125 V HA 0.766 4.917 4.120 0.052 0.000 0.304 125 V C -1.788 174.441 176.094 0.225 0.000 1.171 125 V CA -0.382 62.063 62.300 0.241 0.000 0.943 125 V CB 1.958 33.799 31.823 0.031 0.000 1.037 125 V HN 0.668 nan 8.190 nan 0.000 0.427 126 K N 4.787 125.282 120.400 0.159 0.000 2.557 126 K HA 0.440 4.791 4.320 0.052 0.000 0.261 126 K C -2.128 174.349 176.600 -0.205 0.000 0.932 126 K CA -0.633 55.578 56.287 -0.125 0.000 0.829 126 K CB 1.529 33.754 32.500 -0.457 0.000 1.358 126 K HN 0.655 nan 8.250 nan 0.000 0.430 127 W N 3.506 124.736 121.300 -0.117 0.000 2.485 127 W HA 0.279 4.971 4.660 0.053 0.000 0.315 127 W C -0.652 175.778 176.519 -0.147 0.000 1.304 127 W CA -0.048 57.274 57.345 -0.038 0.000 1.345 127 W CB 0.272 29.751 29.460 0.033 0.000 1.368 127 W HN 0.321 nan 8.180 nan 0.000 0.497 128 W N 5.717 127.092 121.300 0.124 0.000 2.417 128 W HA 0.351 5.044 4.660 0.054 0.000 0.317 128 W C -1.812 174.760 176.519 0.090 0.000 1.121 128 W CA -2.401 54.956 57.345 0.021 0.000 1.208 128 W CB 0.378 29.764 29.460 -0.123 0.000 1.253 128 W HN 0.062 nan 8.180 nan 0.000 0.533 129 P HA -0.123 nan 4.420 nan 0.000 0.265 129 P C 0.775 178.192 177.300 0.195 0.000 1.193 129 P CA 0.003 63.225 63.100 0.202 0.000 0.765 129 P CB 0.664 32.452 31.700 0.148 0.000 0.823 130 L N 5.014 126.328 121.223 0.152 0.000 2.042 130 L HA -0.209 4.162 4.340 0.052 0.000 0.210 130 L C 2.166 179.088 176.870 0.088 0.000 1.076 130 L CA 2.372 57.293 54.840 0.135 0.000 0.749 130 L CB -1.483 40.638 42.059 0.102 0.000 0.893 130 L HN 0.429 nan 8.230 nan 0.000 0.432 131 A N -0.585 122.277 122.820 0.070 0.000 1.917 131 A HA -0.259 4.092 4.320 0.052 0.000 0.219 131 A C 1.946 179.552 177.584 0.037 0.000 1.182 131 A CA 2.028 54.093 52.037 0.046 0.000 0.633 131 A CB -0.934 18.091 19.000 0.042 0.000 0.819 131 A HN 0.579 nan 8.150 nan 0.000 0.448 132 D N -0.271 120.164 120.400 0.058 0.000 2.178 132 D HA -0.100 4.571 4.640 0.052 0.000 0.201 132 D C 1.947 178.204 176.300 -0.072 0.000 0.980 132 D CA 1.340 55.356 54.000 0.026 0.000 0.842 132 D CB -0.528 40.347 40.800 0.125 0.000 0.948 132 D HN 0.265 nan 8.370 nan 0.000 0.472 133 V N 1.049 120.932 119.914 -0.052 0.000 2.427 133 V HA -0.173 3.978 4.120 0.052 0.000 0.248 133 V C 2.506 178.551 176.094 -0.081 0.000 1.051 133 V CA 0.953 63.181 62.300 -0.120 0.000 1.048 133 V CB -0.419 31.380 31.823 -0.041 0.000 0.666 133 V HN 0.193 nan 8.190 nan 0.000 0.456 134 L N -0.419 120.787 121.223 -0.028 0.000 2.275 134 L HA -0.160 4.211 4.340 0.052 0.000 0.215 134 L C 1.879 178.731 176.870 -0.031 0.000 1.119 134 L CA 1.315 56.145 54.840 -0.017 0.000 0.790 134 L CB -0.457 41.605 42.059 0.005 0.000 0.919 134 L HN 0.396 nan 8.230 nan 0.000 0.443 135 Q N -0.922 118.851 119.800 -0.045 0.000 2.175 135 Q HA 0.306 4.677 4.340 0.052 0.000 0.225 135 Q C -0.004 175.954 176.000 -0.071 0.000 0.837 135 Q CA -0.151 55.625 55.803 -0.044 0.000 1.032 135 Q CB 0.776 29.497 28.738 -0.028 0.000 1.137 135 Q HN 0.388 nan 8.270 nan 0.000 0.483 136 M N 2.229 121.763 119.600 -0.109 0.000 2.423 136 M HA 0.377 4.888 4.480 0.052 0.000 0.335 136 M C -2.280 173.964 176.300 -0.093 0.000 1.177 136 M CA -2.151 53.064 55.300 -0.142 0.000 1.038 136 M CB 1.330 33.766 32.600 -0.274 0.000 1.641 136 M HN -0.126 nan 8.290 nan 0.000 0.455 137 P HA 0.322 nan 4.420 nan 0.000 0.281 137 P C -1.582 175.682 177.300 -0.060 0.000 1.286 137 P CA 0.028 63.101 63.100 -0.045 0.000 0.772 137 P CB 0.170 31.865 31.700 -0.008 0.000 0.862 138 L N 2.083 123.245 121.223 -0.102 0.000 2.322 138 L HA 0.706 5.077 4.340 0.052 0.000 0.269 138 L C 0.809 177.466 176.870 -0.355 0.000 1.012 138 L CA -1.412 53.347 54.840 -0.135 0.000 0.815 138 L CB 1.553 43.569 42.059 -0.071 0.000 1.295 138 L HN 0.306 nan 8.230 nan 0.000 0.438 139 A N 1.392 123.915 122.820 -0.495 0.000 2.466 139 A HA 0.434 4.785 4.320 0.052 0.000 0.238 139 A C 0.261 177.102 177.584 -1.238 0.000 1.074 139 A CA -0.030 51.307 52.037 -1.167 0.000 0.774 139 A CB -0.354 18.189 19.000 -0.761 0.000 1.015 139 A HN 0.611 nan 8.150 nan 0.000 0.498 140 F N -0.437 118.469 119.950 -1.741 0.000 1.710 140 F HA -0.360 4.193 4.527 0.044 0.000 0.111 140 F C 1.410 176.928 175.800 -0.470 0.000 0.356 140 F CA 2.293 59.790 58.000 -0.839 0.000 0.577 140 F CB -0.846 37.839 39.000 -0.525 0.000 0.855 140 F HN 0.721 nan 8.300 nan 0.000 0.649 141 D N -0.880 119.550 120.400 0.049 0.000 2.491 141 D HA 0.112 4.783 4.640 0.052 0.000 0.228 141 D C 0.862 177.240 176.300 0.129 0.000 1.183 141 D CA 0.248 54.277 54.000 0.049 0.000 0.827 141 D CB -1.304 39.528 40.800 0.053 0.000 0.989 141 D HN 0.732 nan 8.370 nan 0.000 0.494 142 H N -0.369 118.677 119.070 -0.041 0.000 2.521 142 H HA -0.025 4.561 4.556 0.050 0.000 0.286 142 H C 1.722 177.023 175.328 -0.045 0.000 1.034 142 H CA 0.174 56.197 56.048 -0.042 0.000 1.278 142 H CB 0.532 30.276 29.762 -0.030 0.000 1.386 142 H HN 0.120 nan 8.280 nan 0.000 0.567 143 L N 1.230 122.494 121.223 0.069 0.000 2.056 143 L HA -0.172 4.199 4.340 0.052 0.000 0.207 143 L C 2.122 179.010 176.870 0.029 0.000 1.078 143 L CA 1.514 56.370 54.840 0.028 0.000 0.749 143 L CB -0.334 41.723 42.059 -0.002 0.000 0.901 143 L HN 0.141 nan 8.230 nan 0.000 0.433 144 Q N -0.675 119.141 119.800 0.026 0.000 2.084 144 Q HA -0.184 4.187 4.340 0.052 0.000 0.202 144 Q C 2.243 178.253 176.000 0.016 0.000 0.978 144 Q CA 2.100 57.914 55.803 0.019 0.000 0.844 144 Q CB -0.306 28.439 28.738 0.012 0.000 0.898 144 Q HN 0.535 nan 8.270 nan 0.000 0.426 145 L N 0.137 121.363 121.223 0.005 0.000 2.017 145 L HA -0.210 4.161 4.340 0.052 0.000 0.208 145 L C 2.321 179.181 176.870 -0.017 0.000 1.073 145 L CA 1.047 55.870 54.840 -0.028 0.000 0.745 145 L CB -0.563 41.445 42.059 -0.086 0.000 0.894 145 L HN 0.261 nan 8.230 nan 0.000 0.432 146 I N -0.054 120.512 120.570 -0.007 0.000 2.151 146 I HA -0.317 3.884 4.170 0.052 0.000 0.243 146 I C 2.515 178.708 176.117 0.127 0.000 1.080 146 I CA 1.513 62.838 61.300 0.042 0.000 1.339 146 I CB -0.341 37.688 38.000 0.047 0.000 1.039 146 I HN 0.296 nan 8.210 nan 0.000 0.409 147 E N 0.313 120.562 120.200 0.082 0.000 2.058 147 E HA -0.274 4.107 4.350 0.052 0.000 0.194 147 E C 2.286 178.933 176.600 0.079 0.000 0.997 147 E CA 1.200 57.646 56.400 0.077 0.000 0.801 147 E CB -0.091 29.636 29.700 0.045 0.000 0.746 147 E HN 0.476 nan 8.360 nan 0.000 0.450 148 Q N -0.262 119.572 119.800 0.058 0.000 2.096 148 Q HA -0.192 4.179 4.340 0.052 0.000 0.204 148 Q C 2.238 178.292 176.000 0.090 0.000 0.982 148 Q CA 1.355 57.189 55.803 0.052 0.000 0.850 148 Q CB -0.158 28.593 28.738 0.022 0.000 0.901 148 Q HN 0.260 nan 8.270 nan 0.000 0.422 149 A N 1.047 123.942 122.820 0.126 0.000 1.969 149 A HA -0.183 4.168 4.320 0.052 0.000 0.218 149 A C 2.020 179.835 177.584 0.386 0.000 1.169 149 A CA 1.184 53.356 52.037 0.225 0.000 0.635 149 A CB -0.466 18.614 19.000 0.134 0.000 0.810 149 A HN 0.199 nan 8.150 nan 0.000 0.445 150 R N -0.120 120.573 120.500 0.322 0.000 2.115 150 R HA -0.120 4.251 4.340 0.052 0.000 0.230 150 R C 1.812 178.136 176.300 0.040 0.000 1.111 150 R CA 1.626 57.786 56.100 0.100 0.000 0.976 150 R CB -0.228 30.108 30.300 0.059 0.000 0.870 150 R HN 0.674 nan 8.270 nan 0.000 0.445 151 E N -0.216 120.024 120.200 0.066 0.000 2.106 151 E HA -0.208 4.173 4.350 0.052 0.000 0.192 151 E C 1.994 178.624 176.600 0.050 0.000 0.984 151 E CA 0.977 57.403 56.400 0.043 0.000 0.806 151 E CB -0.005 29.718 29.700 0.039 0.000 0.750 151 E HN 0.083 nan 8.360 nan 0.000 0.458 152 R N 0.853 121.401 120.500 0.080 0.000 2.148 152 R HA -0.068 4.303 4.340 0.052 0.000 0.227 152 R C 1.925 178.278 176.300 0.089 0.000 1.103 152 R CA 0.898 57.050 56.100 0.088 0.000 0.983 152 R CB -0.339 30.028 30.300 0.112 0.000 0.874 152 R HN 0.178 nan 8.270 nan 0.000 0.451 153 L N -0.221 121.048 121.223 0.077 0.000 2.046 153 L HA -0.100 4.271 4.340 0.052 0.000 0.208 153 L C 0.839 177.727 176.870 0.030 0.000 1.077 153 L CA 1.294 56.157 54.840 0.038 0.000 0.747 153 L CB -0.544 41.458 42.059 -0.095 0.000 0.896 153 L HN 0.235 nan 8.230 nan 0.000 0.432 154 T N 0.000 114.563 114.554 0.015 0.000 3.816 154 T HA 0.000 4.381 4.350 0.052 0.000 0.228 154 T CA 0.000 62.108 62.100 0.014 0.000 1.349 154 T CB 0.000 68.872 68.868 0.007 0.000 0.612 154 T HN 0.000 nan 8.240 nan 0.000 0.658