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 3exq_1_A DATA FIRST_RESID 3 DATA SEQUENCE LTRTQPVELV TXVXVTDPET QRVLVEDKVN VPWKAGHSFP GGHVEVGEPC DATA SEQUENCE ATAAIREVFE ETGLRLSGVT FCGTCEWFDD DRQHRKLGLL YRASNFTGTL DATA SEQUENCE KASAEGQLSW LPITALTREN SAASLPEFLQ VFTGTASTLV SDSWNGNLRI DATA SEQUENCE DEGHHHHHH 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.892 176.870 0.037 0.000 1.165 3 L CA 0.000 54.867 54.840 0.045 0.000 0.813 3 L CB 0.000 42.085 42.059 0.043 0.000 0.961 4 T N -0.827 113.747 114.554 0.034 0.000 3.799 4 T HA -0.261 4.090 4.350 0.001 0.000 0.358 4 T C -0.160 174.556 174.700 0.027 0.000 0.759 4 T CA 1.921 64.038 62.100 0.028 0.000 1.869 4 T CB -1.466 67.417 68.868 0.025 0.000 1.837 4 T HN 1.069 nan 8.240 nan 0.000 0.762 5 R N -2.810 117.708 120.500 0.031 0.000 3.698 5 R HA 0.489 4.829 4.340 0.001 0.000 0.262 5 R C -0.456 175.867 176.300 0.038 0.000 0.894 5 R CA -0.500 55.618 56.100 0.031 0.000 0.755 5 R CB -0.470 29.847 30.300 0.028 0.000 1.752 5 R HN 0.531 nan 8.270 nan 0.000 0.437 6 T N -0.732 113.846 114.554 0.040 0.000 2.860 6 T HA 0.459 4.810 4.350 0.001 0.000 0.299 6 T C -0.293 174.442 174.700 0.059 0.000 1.045 6 T CA -0.011 62.118 62.100 0.049 0.000 1.071 6 T CB 0.849 69.745 68.868 0.047 0.000 0.985 6 T HN 0.677 nan 8.240 nan 0.000 0.537 7 Q N 0.519 120.363 119.800 0.072 0.000 2.462 7 Q HA 0.594 4.935 4.340 0.001 0.000 0.285 7 Q C -2.996 173.067 176.000 0.104 0.000 1.035 7 Q CA -2.276 53.582 55.803 0.091 0.000 0.799 7 Q CB 1.234 30.034 28.738 0.104 0.000 1.452 7 Q HN 0.529 nan 8.270 nan 0.000 0.404 8 P HA 0.163 nan 4.420 nan 0.000 0.270 8 P C -0.975 176.433 177.300 0.180 0.000 1.242 8 P CA -0.112 63.073 63.100 0.141 0.000 0.768 8 P CB 0.735 32.522 31.700 0.145 0.000 0.820 9 V N 3.350 123.357 119.914 0.155 0.000 2.577 9 V HA 0.234 4.354 4.120 0.001 0.000 0.303 9 V C 0.196 176.392 176.094 0.170 0.000 1.042 9 V CA -0.663 61.731 62.300 0.157 0.000 0.872 9 V CB 2.086 33.973 31.823 0.107 0.000 0.998 9 V HN 0.557 nan 8.190 nan 0.000 0.423 10 E N 4.758 125.088 120.200 0.216 0.000 2.044 10 E HA 0.425 4.775 4.350 0.001 0.000 0.282 10 E C -1.084 175.595 176.600 0.130 0.000 1.031 10 E CA -0.444 56.096 56.400 0.232 0.000 0.824 10 E CB 0.708 30.629 29.700 0.368 0.000 1.076 10 E HN 0.590 nan 8.360 nan 0.000 0.395 11 L N 5.657 126.946 121.223 0.111 0.000 2.281 11 L HA 0.342 4.682 4.340 0.001 0.000 0.285 11 L C -0.133 176.716 176.870 -0.034 0.000 1.074 11 L CA -0.680 54.195 54.840 0.058 0.000 0.817 11 L CB 0.903 43.014 42.059 0.086 0.000 1.168 11 L HN 0.367 nan 8.230 nan 0.000 0.434 12 V N -0.052 119.817 119.914 -0.076 0.000 2.962 12 V HA 0.864 4.984 4.120 0.001 0.000 0.313 12 V C -0.075 175.999 176.094 -0.034 0.000 1.099 12 V CA -0.462 61.736 62.300 -0.170 0.000 0.971 12 V CB 1.886 33.508 31.823 -0.334 0.000 1.028 12 V HN 0.764 nan 8.190 nan 0.000 0.430 18 T N 2.695 117.406 114.554 0.262 0.000 2.794 18 T HA 0.380 4.730 4.350 0.001 0.000 0.280 18 T C -0.653 174.254 174.700 0.345 0.000 0.987 18 T CA -0.246 62.032 62.100 0.297 0.000 0.993 18 T CB 1.532 70.490 68.868 0.151 0.000 0.939 18 T HN 0.792 nan 8.240 nan 0.000 0.449 19 D N 4.419 124.922 120.400 0.171 0.000 2.336 19 D HA 0.173 4.814 4.640 0.001 0.000 0.249 19 D C -1.104 175.150 176.300 -0.076 0.000 1.213 19 D CA -2.319 51.612 54.000 -0.116 0.000 0.870 19 D CB 1.377 41.714 40.800 -0.771 0.000 1.076 19 D HN 0.141 nan 8.370 nan 0.000 0.483 20 P HA -0.124 nan 4.420 nan 0.000 0.225 20 P C 0.515 177.761 177.300 -0.090 0.000 1.148 20 P CA 0.914 63.977 63.100 -0.063 0.000 0.779 20 P CB 0.460 32.113 31.700 -0.079 0.000 0.780 21 E N -0.527 119.593 120.200 -0.135 0.000 2.299 21 E HA -0.024 4.326 4.350 0.001 0.000 0.193 21 E C 1.545 178.075 176.600 -0.116 0.000 0.998 21 E CA 1.521 57.845 56.400 -0.126 0.000 0.851 21 E CB -0.053 29.556 29.700 -0.151 0.000 0.795 21 E HN 0.407 nan 8.360 nan 0.000 0.492 22 T N -3.572 110.900 114.554 -0.136 0.000 2.969 22 T HA 0.043 4.393 4.350 0.001 0.000 0.258 22 T C 0.795 175.462 174.700 -0.055 0.000 0.962 22 T CA -0.280 61.757 62.100 -0.105 0.000 0.903 22 T CB 0.696 69.474 68.868 -0.150 0.000 1.177 22 T HN -0.174 nan 8.240 nan 0.000 0.511 23 Q N 0.120 119.893 119.800 -0.044 0.000 2.374 23 Q HA -0.133 4.208 4.340 0.001 0.000 0.218 23 Q C -0.071 175.963 176.000 0.056 0.000 0.691 23 Q CA 0.827 56.636 55.803 0.011 0.000 1.340 23 Q CB -1.580 27.165 28.738 0.012 0.000 1.498 23 Q HN 0.695 nan 8.270 nan 0.000 0.739 24 R N 0.363 120.898 120.500 0.060 0.000 2.560 24 R HA 0.505 4.846 4.340 0.001 0.000 0.270 24 R C 0.678 177.190 176.300 0.353 0.000 1.074 24 R CA 0.189 56.395 56.100 0.175 0.000 1.140 24 R CB 0.880 31.298 30.300 0.196 0.000 1.073 24 R HN 0.085 nan 8.270 nan 0.000 0.527 25 V N -0.148 119.975 119.914 0.348 0.000 2.769 25 V HA 0.462 4.583 4.120 0.001 0.000 0.312 25 V C -0.548 175.653 176.094 0.180 0.000 1.058 25 V CA -1.230 61.272 62.300 0.338 0.000 0.952 25 V CB 1.618 33.592 31.823 0.252 0.000 1.019 25 V HN 0.478 nan 8.190 nan 0.000 0.445 26 L N 5.175 126.325 121.223 -0.121 0.000 2.281 26 L HA 0.723 5.064 4.340 0.001 0.000 0.285 26 L C -0.093 176.575 176.870 -0.337 0.000 1.074 26 L CA 0.275 54.753 54.840 -0.602 0.000 0.817 26 L CB 1.020 42.480 42.059 -0.999 0.000 1.168 26 L HN 0.927 nan 8.230 nan 0.000 0.434 27 V N 1.399 121.075 119.914 -0.396 0.000 2.962 27 V HA 0.612 4.733 4.120 0.001 0.000 0.313 27 V C -0.290 175.637 176.094 -0.279 0.000 1.099 27 V CA -0.960 61.097 62.300 -0.405 0.000 0.971 27 V CB 1.784 33.286 31.823 -0.535 0.000 1.028 27 V HN 0.742 nan 8.190 nan 0.000 0.430 28 E N 1.725 121.796 120.200 -0.215 0.000 2.316 28 E HA 0.339 4.689 4.350 0.001 0.000 0.275 28 E C -1.131 175.425 176.600 -0.073 0.000 1.029 28 E CA 0.188 56.505 56.400 -0.138 0.000 0.871 28 E CB 0.995 30.630 29.700 -0.108 0.000 1.022 28 E HN 0.837 nan 8.360 nan 0.000 0.418 29 D N 3.723 124.090 120.400 -0.056 0.000 2.552 29 D HA 0.139 4.780 4.640 0.001 0.000 0.285 29 D C -1.158 175.109 176.300 -0.055 0.000 1.206 29 D CA -0.412 53.587 54.000 -0.000 0.000 0.826 29 D CB 0.037 40.872 40.800 0.058 0.000 1.179 29 D HN 0.158 nan 8.370 nan 0.000 0.508 30 K N 0.011 120.363 120.400 -0.079 0.000 2.185 30 K HA 0.618 4.939 4.320 0.001 0.000 0.240 30 K C 0.241 176.781 176.600 -0.100 0.000 0.983 30 K CA -1.211 55.026 56.287 -0.084 0.000 0.873 30 K CB 1.964 34.415 32.500 -0.082 0.000 1.118 30 K HN 0.083 nan 8.250 nan 0.000 0.441 31 V N -0.712 119.147 119.914 -0.093 0.000 3.003 31 V HA 0.442 4.562 4.120 0.001 0.000 0.305 31 V C 0.006 176.023 176.094 -0.127 0.000 1.078 31 V CA -0.391 61.845 62.300 -0.106 0.000 1.083 31 V CB 0.805 32.575 31.823 -0.090 0.000 1.039 31 V HN 0.854 nan 8.190 nan 0.000 0.481 32 N N -0.177 118.425 118.700 -0.163 0.000 3.501 32 N HA 0.279 5.020 4.740 0.001 0.000 0.235 32 N C -0.953 174.366 175.510 -0.318 0.000 1.442 32 N CA 0.051 52.972 53.050 -0.215 0.000 0.872 32 N CB 1.934 40.299 38.487 -0.203 0.000 1.414 32 N HN 1.043 nan 8.380 nan 0.000 0.485 33 V N 0.076 119.696 119.914 -0.491 0.000 3.139 33 V HA 0.274 4.394 4.120 0.001 0.000 0.307 33 V C -1.463 174.150 176.094 -0.802 0.000 1.095 33 V CA -0.666 61.128 62.300 -0.842 0.000 1.160 33 V CB 0.151 31.055 31.823 -1.532 0.000 1.003 33 V HN 0.644 nan 8.190 nan 0.000 0.489 34 P HA -0.125 nan 4.420 nan 0.000 0.217 34 P C 1.059 178.299 177.300 -0.099 0.000 1.151 34 P CA 2.317 65.270 63.100 -0.245 0.000 0.849 34 P CB -0.131 31.570 31.700 0.001 0.000 0.787 35 W N -1.151 120.142 121.300 -0.012 0.000 3.180 35 W HA 0.290 4.953 4.660 0.006 0.000 0.254 35 W C 1.095 177.610 176.519 -0.006 0.000 1.318 35 W CA 0.157 57.498 57.345 -0.007 0.000 1.608 35 W CB -0.714 28.745 29.460 -0.002 0.000 1.124 35 W HN -0.096 nan 8.180 nan 0.000 0.694 36 K N 0.150 120.449 120.400 -0.170 0.000 2.529 36 K HA 0.314 4.634 4.320 0.001 0.000 0.215 36 K C 0.803 177.335 176.600 -0.114 0.000 1.286 36 K CA 0.052 56.277 56.287 -0.103 0.000 0.997 36 K CB 0.568 32.976 32.500 -0.153 0.000 1.063 36 K HN 0.000 nan 8.250 nan 0.000 0.590 37 A N 1.626 124.351 122.820 -0.158 0.000 2.498 37 A HA 0.545 4.865 4.320 0.001 0.000 0.239 37 A C 0.459 177.967 177.584 -0.126 0.000 1.068 37 A CA 0.929 52.875 52.037 -0.151 0.000 0.766 37 A CB 0.101 19.002 19.000 -0.166 0.000 1.003 37 A HN 0.325 nan 8.150 nan 0.000 0.497 38 G N 1.121 109.821 108.800 -0.166 0.000 2.343 38 G HA2 0.370 4.331 3.960 0.001 0.000 0.298 38 G HA3 0.370 4.331 3.960 0.001 0.000 0.298 38 G C -0.970 173.823 174.900 -0.179 0.000 1.644 38 G CA -1.035 43.953 45.100 -0.187 0.000 0.958 38 G HN 0.939 nan 8.290 nan 0.000 0.702 39 H N 0.169 119.191 119.070 -0.080 0.000 2.871 39 H HA 0.571 5.128 4.556 0.001 0.000 0.355 39 H C 0.870 176.107 175.328 -0.153 0.000 1.092 39 H CA 1.099 57.060 56.048 -0.145 0.000 1.420 39 H CB 1.350 31.006 29.762 -0.176 0.000 1.400 39 H HN 0.956 nan 8.280 nan 0.000 0.604 40 S N 1.664 117.303 115.700 -0.100 0.000 2.547 40 S HA 0.495 4.966 4.470 0.001 0.000 0.270 40 S C -1.042 173.406 174.600 -0.252 0.000 1.150 40 S CA -1.012 57.126 58.200 -0.104 0.000 0.850 40 S CB 1.181 64.382 63.200 0.002 0.000 1.118 40 S HN 0.292 nan 8.310 nan 0.000 0.461 41 F N 2.504 122.470 119.950 0.027 0.000 2.385 41 F HA 0.536 5.063 4.527 0.000 0.000 0.336 41 F C -1.635 174.122 175.800 -0.071 0.000 1.100 41 F CA -1.764 56.205 58.000 -0.051 0.000 1.116 41 F CB 0.816 39.787 39.000 -0.048 0.000 1.166 41 F HN 0.407 nan 8.300 nan 0.000 0.511 42 P HA 0.332 nan 4.420 nan 0.000 0.268 42 P C -0.317 177.002 177.300 0.031 0.000 1.208 42 P CA -0.027 63.078 63.100 0.008 0.000 0.777 42 P CB 0.921 32.592 31.700 -0.047 0.000 0.875 43 G N -0.702 108.102 108.800 0.007 0.000 2.340 43 G HA2 0.544 4.504 3.960 0.001 0.000 0.298 43 G HA3 0.544 4.504 3.960 0.001 0.000 0.298 43 G C -1.201 173.699 174.900 -0.000 0.000 1.498 43 G CA -0.009 45.095 45.100 0.007 0.000 0.847 43 G HN 0.781 nan 8.290 nan 0.000 0.594 44 G N -1.361 107.437 108.800 -0.004 0.000 2.561 44 G HA2 0.585 4.545 3.960 0.001 0.000 0.310 44 G HA3 0.585 4.545 3.960 0.001 0.000 0.310 44 G C -1.750 173.139 174.900 -0.019 0.000 1.292 44 G CA -0.796 44.321 45.100 0.028 0.000 0.811 44 G HN 0.811 nan 8.290 nan 0.000 0.482 45 H N -0.983 118.102 119.070 0.026 0.000 2.548 45 H HA 0.485 5.041 4.556 0.000 0.000 0.331 45 H C 0.312 175.667 175.328 0.044 0.000 1.093 45 H CA -0.083 55.988 56.048 0.039 0.000 1.367 45 H CB 1.651 31.436 29.762 0.038 0.000 1.455 45 H HN 0.250 nan 8.280 nan 0.000 0.519 46 V N 4.426 124.420 119.914 0.132 0.000 2.488 46 V HA 0.034 4.155 4.120 0.001 0.000 0.277 46 V C 0.575 176.736 176.094 0.113 0.000 1.046 46 V CA -0.537 61.826 62.300 0.105 0.000 0.986 46 V CB 0.654 32.532 31.823 0.093 0.000 0.989 46 V HN 0.736 nan 8.190 nan 0.000 0.475 47 E N 2.705 122.957 120.200 0.087 0.000 2.392 47 E HA 0.223 4.574 4.350 0.001 0.000 0.259 47 E C -0.176 176.462 176.600 0.064 0.000 1.108 47 E CA -0.346 56.097 56.400 0.072 0.000 0.916 47 E CB 1.488 31.221 29.700 0.054 0.000 0.989 47 E HN 0.388 nan 8.360 nan 0.000 0.432 48 V N 1.300 121.248 119.914 0.056 0.000 2.740 48 V HA 0.189 4.310 4.120 0.001 0.000 0.303 48 V C 1.543 177.662 176.094 0.041 0.000 1.054 48 V CA 1.721 64.050 62.300 0.049 0.000 1.106 48 V CB 0.614 32.462 31.823 0.042 0.000 0.957 48 V HN 1.015 nan 8.190 nan 0.000 0.486 49 G N 3.583 112.407 108.800 0.039 0.000 2.267 49 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 49 G HA3 -0.277 3.684 3.960 0.001 0.000 0.257 49 G C 0.296 175.216 174.900 0.034 0.000 0.998 49 G CA 0.458 45.578 45.100 0.033 0.000 0.620 49 G HN 0.811 nan 8.290 nan 0.000 0.529 50 E N 1.641 121.865 120.200 0.040 0.000 2.174 50 E HA 0.529 4.880 4.350 0.001 0.000 0.282 50 E C -2.340 174.288 176.600 0.046 0.000 0.992 50 E CA -2.216 54.208 56.400 0.039 0.000 0.803 50 E CB 1.286 31.011 29.700 0.042 0.000 1.090 50 E HN 0.161 nan 8.360 nan 0.000 0.396 51 P HA -0.007 nan 4.420 nan 0.000 0.269 51 P C 0.174 177.511 177.300 0.061 0.000 1.209 51 P CA -0.386 62.744 63.100 0.050 0.000 0.776 51 P CB 0.696 32.418 31.700 0.037 0.000 0.876 52 C N 1.915 121.276 119.300 0.102 0.000 2.432 52 C HA -0.130 4.330 4.460 0.001 0.000 0.277 52 C C 2.678 177.713 174.990 0.074 0.000 1.249 52 C CA 1.689 60.798 59.018 0.151 0.000 1.725 52 C CB -1.816 26.088 27.740 0.273 0.000 2.028 52 C HN 0.670 nan 8.230 nan 0.000 0.477 53 A N -0.128 122.712 122.820 0.033 0.000 1.930 53 A HA -0.148 4.172 4.320 0.001 0.000 0.217 53 A C 2.173 179.638 177.584 -0.199 0.000 1.175 53 A CA 2.344 54.230 52.037 -0.251 0.000 0.627 53 A CB -0.988 17.963 19.000 -0.080 0.000 0.815 53 A HN 0.567 nan 8.150 nan 0.000 0.443 54 T N 0.205 114.716 114.554 -0.071 0.000 2.746 54 T HA -0.018 4.333 4.350 0.001 0.000 0.267 54 T C 2.218 176.893 174.700 -0.042 0.000 1.039 54 T CA 1.499 63.571 62.100 -0.047 0.000 1.142 54 T CB -0.386 68.475 68.868 -0.011 0.000 0.866 54 T HN 0.589 nan 8.240 nan 0.000 0.444 55 A N 1.337 124.142 122.820 -0.025 0.000 1.933 55 A HA 0.142 4.462 4.320 0.001 0.000 0.218 55 A C 2.614 180.180 177.584 -0.029 0.000 1.175 55 A CA 1.832 53.869 52.037 -0.001 0.000 0.628 55 A CB -1.023 17.998 19.000 0.034 0.000 0.814 55 A HN 0.506 nan 8.150 nan 0.000 0.444 56 A N -0.023 122.730 122.820 -0.112 0.000 1.902 56 A HA -0.071 4.249 4.320 0.001 0.000 0.217 56 A C 2.115 179.634 177.584 -0.109 0.000 1.181 56 A CA 1.510 53.453 52.037 -0.156 0.000 0.623 56 A CB -0.589 18.131 19.000 -0.467 0.000 0.818 56 A HN 0.493 nan 8.150 nan 0.000 0.443 57 I N -0.923 119.577 120.570 -0.116 0.000 2.226 57 I HA -0.250 3.921 4.170 0.001 0.000 0.245 57 I C 2.715 178.850 176.117 0.030 0.000 1.100 57 I CA 1.687 62.958 61.300 -0.048 0.000 1.374 57 I CB -0.316 37.650 38.000 -0.057 0.000 1.057 57 I HN 0.409 nan 8.210 nan 0.000 0.413 58 R N 1.121 121.643 120.500 0.036 0.000 2.073 58 R HA -0.252 4.088 4.340 0.001 0.000 0.234 58 R C 2.261 178.630 176.300 0.115 0.000 1.134 58 R CA 1.990 58.156 56.100 0.109 0.000 0.952 58 R CB -0.190 30.156 30.300 0.077 0.000 0.850 58 R HN 0.179 nan 8.270 nan 0.000 0.433 59 E N 0.255 120.484 120.200 0.048 0.000 2.058 59 E HA -0.148 4.202 4.350 0.001 0.000 0.194 59 E C 1.878 178.480 176.600 0.002 0.000 0.997 59 E CA 1.804 58.217 56.400 0.021 0.000 0.801 59 E CB -0.282 29.424 29.700 0.010 0.000 0.746 59 E HN 0.224 nan 8.360 nan 0.000 0.450 60 V N 0.598 120.516 119.914 0.007 0.000 2.343 60 V HA -0.212 3.909 4.120 0.001 0.000 0.247 60 V C 2.171 178.273 176.094 0.013 0.000 1.051 60 V CA 1.945 64.233 62.300 -0.019 0.000 1.036 60 V CB -0.730 31.075 31.823 -0.030 0.000 0.654 60 V HN 0.354 nan 8.190 nan 0.000 0.451 61 F N 1.523 121.439 119.950 -0.056 0.000 2.075 61 F HA -0.170 4.358 4.527 0.001 0.000 0.297 61 F C 2.400 178.179 175.800 -0.036 0.000 1.113 61 F CA 2.110 60.087 58.000 -0.039 0.000 1.218 61 F CB -0.461 38.526 39.000 -0.022 0.000 0.984 61 F HN 0.242 nan 8.300 nan 0.000 0.472 62 E N -0.410 119.621 120.200 -0.281 0.000 2.110 62 E HA -0.180 4.170 4.350 0.001 0.000 0.193 62 E C 1.941 178.371 176.600 -0.282 0.000 0.988 62 E CA 1.293 57.470 56.400 -0.372 0.000 0.804 62 E CB -0.160 29.467 29.700 -0.122 0.000 0.745 62 E HN 0.478 nan 8.360 nan 0.000 0.458 63 E N -0.386 119.703 120.200 -0.185 0.000 2.276 63 E HA -0.042 4.308 4.350 0.001 0.000 0.193 63 E C 2.036 178.535 176.600 -0.169 0.000 0.983 63 E CA 1.369 57.678 56.400 -0.152 0.000 0.861 63 E CB 0.368 30.005 29.700 -0.105 0.000 0.817 63 E HN 0.355 nan 8.360 nan 0.000 0.485 64 T N -4.191 110.255 114.554 -0.180 0.000 2.955 64 T HA 0.340 4.691 4.350 0.001 0.000 0.251 64 T C 1.561 176.173 174.700 -0.148 0.000 1.002 64 T CA 0.927 62.923 62.100 -0.174 0.000 0.970 64 T CB 0.845 69.593 68.868 -0.200 0.000 1.091 64 T HN 0.185 nan 8.240 nan 0.000 0.495 65 G N 1.616 110.310 108.800 -0.177 0.000 2.217 65 G HA2 -0.189 3.772 3.960 0.001 0.000 0.246 65 G HA3 -0.189 3.772 3.960 0.001 0.000 0.246 65 G C -0.011 174.968 174.900 0.132 0.000 0.990 65 G CA 0.118 45.159 45.100 -0.098 0.000 0.627 65 G HN 0.648 nan 8.290 nan 0.000 0.522 66 L N 0.859 122.118 121.223 0.060 0.000 2.426 66 L HA 0.422 4.762 4.340 0.001 0.000 0.271 66 L C 0.940 177.927 176.870 0.195 0.000 1.169 66 L CA -0.217 54.667 54.840 0.073 0.000 0.836 66 L CB 0.596 42.522 42.059 -0.222 0.000 1.112 66 L HN 0.150 nan 8.230 nan 0.000 0.465 67 R N 4.501 125.137 120.500 0.227 0.000 2.278 67 R HA 0.429 4.769 4.340 0.001 0.000 0.322 67 R C -0.961 175.443 176.300 0.175 0.000 1.058 67 R CA -0.532 55.664 56.100 0.159 0.000 0.991 67 R CB 0.637 30.990 30.300 0.087 0.000 1.140 67 R HN 0.505 nan 8.270 nan 0.000 0.518 68 L N 2.096 123.396 121.223 0.128 0.000 2.367 68 L HA 0.077 4.418 4.340 0.001 0.000 0.275 68 L C 1.538 178.455 176.870 0.078 0.000 1.129 68 L CA -0.096 54.826 54.840 0.137 0.000 0.839 68 L CB 1.292 43.397 42.059 0.077 0.000 1.133 68 L HN 0.686 nan 8.230 nan 0.000 0.453 69 S N 0.804 116.556 115.700 0.087 0.000 2.522 69 S HA 0.249 4.719 4.470 0.001 0.000 0.227 69 S C 0.728 175.346 174.600 0.030 0.000 0.986 69 S CA 0.200 58.426 58.200 0.042 0.000 0.929 69 S CB 0.149 63.372 63.200 0.037 0.000 0.769 69 S HN 0.940 nan 8.310 nan 0.000 0.529 70 G N 0.003 108.826 108.800 0.039 0.000 2.328 70 G HA2 0.440 4.401 3.960 0.001 0.000 0.295 70 G HA3 0.440 4.401 3.960 0.001 0.000 0.295 70 G C -1.435 173.485 174.900 0.034 0.000 1.413 70 G CA -0.278 44.838 45.100 0.026 0.000 0.817 70 G HN 1.018 nan 8.290 nan 0.000 0.546 71 V N -2.943 116.989 119.914 0.030 0.000 3.007 71 V HA 0.954 5.074 4.120 0.001 0.000 0.311 71 V C -0.318 175.876 176.094 0.165 0.000 1.120 71 V CA -0.832 61.506 62.300 0.063 0.000 0.980 71 V CB 1.620 33.398 31.823 -0.075 0.000 1.033 71 V HN 0.973 nan 8.190 nan 0.000 0.429 72 T N 3.171 117.853 114.554 0.213 0.000 2.807 72 T HA 0.559 4.910 4.350 0.001 0.000 0.279 72 T C -0.719 174.159 174.700 0.296 0.000 0.993 72 T CA -0.029 62.211 62.100 0.233 0.000 0.970 72 T CB 1.138 70.096 68.868 0.150 0.000 0.950 72 T HN 0.621 nan 8.240 nan 0.000 0.441 73 F N 1.576 121.627 119.950 0.168 0.000 2.484 73 F HA 0.202 4.729 4.527 0.001 0.000 0.360 73 F C 1.151 176.930 175.800 -0.035 0.000 1.101 73 F CA 0.027 58.033 58.000 0.010 0.000 1.251 73 F CB 0.475 39.455 39.000 -0.033 0.000 1.132 73 F HN 0.655 nan 8.300 nan 0.000 0.570 74 C N 2.423 121.521 119.300 -0.337 0.000 2.478 74 C HA 0.669 5.129 4.460 0.001 0.000 0.397 74 C C 0.891 175.809 174.990 -0.121 0.000 1.360 74 C CA 0.333 59.263 59.018 -0.147 0.000 2.191 74 C CB -0.356 27.290 27.740 -0.157 0.000 2.654 74 C HN 1.054 nan 8.230 nan 0.000 0.548 75 G N 0.093 108.695 108.800 -0.330 0.000 2.323 75 G HA2 0.469 4.429 3.960 0.001 0.000 0.291 75 G HA3 0.469 4.429 3.960 0.001 0.000 0.291 75 G C -1.154 173.651 174.900 -0.158 0.000 1.278 75 G CA 0.420 45.484 45.100 -0.059 0.000 0.860 75 G HN 0.354 nan 8.290 nan 0.000 0.504 76 T N -3.063 111.444 114.554 -0.079 0.000 2.906 76 T HA 0.676 5.027 4.350 0.001 0.000 0.295 76 T C -0.917 173.654 174.700 -0.214 0.000 1.075 76 T CA -0.677 61.352 62.100 -0.119 0.000 1.005 76 T CB 1.755 70.613 68.868 -0.018 0.000 1.136 76 T HN 1.128 nan 8.240 nan 0.000 0.498 77 C N 1.549 120.673 119.300 -0.294 0.000 2.482 77 C HA 0.722 5.183 4.460 0.001 0.000 0.317 77 C C -0.307 174.271 174.990 -0.687 0.000 1.197 77 C CA -0.596 58.093 59.018 -0.548 0.000 1.432 77 C CB 0.976 28.335 27.740 -0.635 0.000 2.062 77 C HN 0.988 nan 8.230 nan 0.000 0.471 78 E N 1.731 121.479 120.200 -0.753 0.000 2.238 78 E HA 0.447 4.798 4.350 0.001 0.000 0.267 78 E C -1.342 174.807 176.600 -0.751 0.000 0.887 78 E CA -0.470 55.568 56.400 -0.603 0.000 0.769 78 E CB 1.879 31.360 29.700 -0.366 0.000 1.187 78 E HN 0.610 nan 8.360 nan 0.000 0.416 79 W N 2.526 123.486 121.300 -0.567 0.000 2.785 79 W HA 0.422 5.082 4.660 -0.001 0.000 0.333 79 W C -0.950 175.180 176.519 -0.649 0.000 1.062 79 W CA -0.637 56.394 57.345 -0.522 0.000 1.233 79 W CB 1.318 30.334 29.460 -0.739 0.000 1.413 79 W HN 0.475 nan 8.180 nan 0.000 0.489 80 F N 2.033 122.076 119.950 0.156 0.000 2.546 80 F HA 0.176 4.702 4.527 -0.001 0.000 0.320 80 F C 0.951 176.931 175.800 0.300 0.000 1.076 80 F CA -0.679 57.430 58.000 0.182 0.000 0.928 80 F CB 1.342 40.401 39.000 0.100 0.000 1.189 80 F HN 0.205 nan 8.300 nan 0.000 0.465 81 D N 0.406 121.058 120.400 0.419 0.000 2.440 81 D HA 0.074 4.715 4.640 0.001 0.000 0.269 81 D C 0.060 176.495 176.300 0.224 0.000 1.249 81 D CA -0.188 53.993 54.000 0.303 0.000 1.055 81 D CB 0.573 41.437 40.800 0.106 0.000 1.104 81 D HN 0.476 nan 8.370 nan 0.000 0.561 82 D N -0.784 119.714 120.400 0.163 0.000 2.144 82 D HA -0.105 4.535 4.640 0.001 0.000 0.200 82 D C 1.257 177.617 176.300 0.101 0.000 0.978 82 D CA 1.043 55.116 54.000 0.121 0.000 0.833 82 D CB 0.036 40.891 40.800 0.091 0.000 0.961 82 D HN 0.345 nan 8.370 nan 0.000 0.470 83 D N 0.016 120.482 120.400 0.109 0.000 2.277 83 D HA 0.006 4.647 4.640 0.001 0.000 0.208 83 D C 0.656 177.024 176.300 0.112 0.000 0.962 83 D CA 0.291 54.351 54.000 0.100 0.000 0.865 83 D CB 0.209 41.080 40.800 0.118 0.000 0.939 83 D HN 0.172 nan 8.370 nan 0.000 0.510 84 R N -0.139 120.446 120.500 0.142 0.000 3.946 84 R HA -0.190 4.150 4.340 0.001 0.000 0.329 84 R C 0.950 177.379 176.300 0.216 0.000 1.209 84 R CA 0.478 56.695 56.100 0.196 0.000 0.909 84 R CB -1.417 28.920 30.300 0.062 0.000 1.355 84 R HN 0.193 nan 8.270 nan 0.000 0.539 85 Q N 0.284 120.211 119.800 0.211 0.000 2.369 85 Q HA -0.034 4.307 4.340 0.001 0.000 0.206 85 Q C 0.716 176.909 176.000 0.322 0.000 0.963 85 Q CA 1.726 57.672 55.803 0.239 0.000 0.894 85 Q CB 0.041 28.912 28.738 0.221 0.000 0.965 85 Q HN 0.816 nan 8.270 nan 0.000 0.475 86 H N -2.247 116.973 119.070 0.250 0.000 2.960 86 H HA 0.740 5.295 4.556 -0.000 0.000 0.338 86 H C -0.435 175.100 175.328 0.344 0.000 1.261 86 H CA -1.313 54.886 56.048 0.251 0.000 1.136 86 H CB 1.276 31.150 29.762 0.188 0.000 1.875 86 H HN -0.071 nan 8.280 nan 0.000 0.550 87 R N 0.256 120.901 120.500 0.242 0.000 2.734 87 R HA 0.467 4.807 4.340 0.001 0.000 0.271 87 R C -1.669 174.679 176.300 0.080 0.000 1.021 87 R CA -1.299 54.772 56.100 -0.049 0.000 0.893 87 R CB 1.889 31.910 30.300 -0.466 0.000 1.244 87 R HN 0.686 nan 8.270 nan 0.000 0.464 88 K N 2.134 122.401 120.400 -0.222 0.000 2.307 88 K HA 0.351 4.671 4.320 0.001 0.000 0.263 88 K C -1.503 175.067 176.600 -0.051 0.000 0.973 88 K CA -0.855 55.343 56.287 -0.150 0.000 0.846 88 K CB 1.324 33.448 32.500 -0.626 0.000 1.100 88 K HN 0.513 nan 8.250 nan 0.000 0.438 89 L N 4.075 125.301 121.223 0.005 0.000 2.294 89 L HA 0.539 4.879 4.340 0.001 0.000 0.283 89 L C -0.512 176.389 176.870 0.052 0.000 1.015 89 L CA 0.043 54.882 54.840 -0.001 0.000 0.831 89 L CB 1.393 43.450 42.059 -0.005 0.000 1.217 89 L HN 0.697 nan 8.230 nan 0.000 0.420 90 G N 5.541 114.391 108.800 0.084 0.000 2.335 90 G HA2 0.556 4.517 3.960 0.001 0.000 0.314 90 G HA3 0.556 4.517 3.960 0.001 0.000 0.314 90 G C -1.193 173.667 174.900 -0.068 0.000 1.129 90 G CA -0.485 44.655 45.100 0.067 0.000 0.912 90 G HN 0.481 nan 8.290 nan 0.000 0.443 91 L N 2.730 123.902 121.223 -0.085 0.000 2.265 91 L HA 0.389 4.730 4.340 0.001 0.000 0.289 91 L C -0.294 176.214 176.870 -0.603 0.000 1.033 91 L CA -0.505 54.153 54.840 -0.304 0.000 0.814 91 L CB 1.534 43.564 42.059 -0.049 0.000 1.203 91 L HN 0.237 nan 8.230 nan 0.000 0.423 92 L N 4.934 125.627 121.223 -0.883 0.000 2.275 92 L HA 0.496 4.837 4.340 0.001 0.000 0.288 92 L C -0.594 175.767 176.870 -0.848 0.000 1.046 92 L CA -0.009 54.419 54.840 -0.686 0.000 0.805 92 L CB 0.520 42.084 42.059 -0.825 0.000 1.193 92 L HN 0.335 nan 8.230 nan 0.000 0.426 93 Y N 2.117 122.354 120.300 -0.105 0.000 2.598 93 Y HA 0.793 5.343 4.550 0.001 0.000 0.340 93 Y C 0.087 176.007 175.900 0.034 0.000 1.038 93 Y CA -1.128 56.918 58.100 -0.090 0.000 1.100 93 Y CB 1.707 40.116 38.460 -0.084 0.000 1.281 93 Y HN 0.513 nan 8.280 nan 0.000 0.488 94 R N 0.969 121.574 120.500 0.174 0.000 2.854 94 R HA 1.012 5.353 4.340 0.001 0.000 0.271 94 R C -1.819 174.527 176.300 0.076 0.000 0.994 94 R CA -1.221 54.909 56.100 0.050 0.000 0.945 94 R CB 2.315 32.646 30.300 0.052 0.000 1.194 94 R HN 0.758 nan 8.270 nan 0.000 0.476 95 A N 0.456 123.310 122.820 0.057 0.000 2.594 95 A HA 0.480 4.800 4.320 0.001 0.000 0.296 95 A C -0.376 177.311 177.584 0.171 0.000 1.061 95 A CA -0.302 51.800 52.037 0.109 0.000 0.689 95 A CB 1.734 20.796 19.000 0.104 0.000 1.280 95 A HN 0.981 nan 8.150 nan 0.000 0.406 96 S N 0.295 116.114 115.700 0.198 0.000 2.817 96 S HA 0.221 4.691 4.470 0.001 0.000 0.262 96 S C -0.093 174.607 174.600 0.168 0.000 1.051 96 S CA -0.055 58.289 58.200 0.241 0.000 1.185 96 S CB 0.022 63.296 63.200 0.123 0.000 1.152 96 S HN 0.670 nan 8.310 nan 0.000 0.653 97 N N 1.537 120.334 118.700 0.162 0.000 2.469 97 N HA 0.577 5.318 4.740 0.001 0.000 0.253 97 N C -1.152 174.444 175.510 0.144 0.000 0.970 97 N CA -0.334 52.730 53.050 0.023 0.000 0.940 97 N CB 0.954 39.453 38.487 0.020 0.000 1.128 97 N HN 0.480 nan 8.380 nan 0.000 0.503 98 F N -0.584 119.389 119.950 0.039 0.000 2.741 98 F HA 0.633 5.161 4.527 0.001 0.000 0.313 98 F C -0.577 175.251 175.800 0.046 0.000 1.153 98 F CA -1.003 57.026 58.000 0.049 0.000 0.931 98 F CB 0.821 39.871 39.000 0.083 0.000 1.335 98 F HN 0.152 nan 8.300 nan 0.000 0.460 99 T N -1.487 113.253 114.554 0.310 0.000 2.907 99 T HA 0.882 5.233 4.350 0.001 0.000 0.290 99 T C 0.011 174.900 174.700 0.315 0.000 1.066 99 T CA -0.467 61.754 62.100 0.201 0.000 1.012 99 T CB 1.018 69.943 68.868 0.095 0.000 1.184 99 T HN 2.583 nan 8.240 nan 0.000 0.522 100 G N 0.263 109.196 108.800 0.222 0.000 2.757 100 G HA2 0.250 4.210 3.960 0.001 0.000 0.638 100 G HA3 0.250 4.210 3.960 0.001 0.000 0.638 100 G C -0.496 174.553 174.900 0.249 0.000 1.344 100 G CA -0.363 44.864 45.100 0.212 0.000 0.855 100 G HN 1.232 nan 8.290 nan 0.000 0.537 101 T N 0.063 114.729 114.554 0.187 0.000 2.901 101 T HA 0.652 5.003 4.350 0.001 0.000 0.293 101 T C 0.558 175.333 174.700 0.125 0.000 1.084 101 T CA -0.765 61.447 62.100 0.186 0.000 1.008 101 T CB 1.538 70.493 68.868 0.145 0.000 1.170 101 T HN 0.734 nan 8.240 nan 0.000 0.509 102 L N 1.880 123.176 121.223 0.122 0.000 2.559 102 L HA 0.120 4.461 4.340 0.001 0.000 0.282 102 L C 0.741 177.618 176.870 0.011 0.000 1.232 102 L CA 0.023 54.884 54.840 0.035 0.000 0.885 102 L CB 0.028 42.105 42.059 0.029 0.000 1.131 102 L HN 0.513 nan 8.230 nan 0.000 0.498 103 K N 2.392 122.771 120.400 -0.036 0.000 2.489 103 K HA 0.040 4.360 4.320 0.001 0.000 0.278 103 K C 0.989 177.570 176.600 -0.031 0.000 1.000 103 K CA 0.150 56.411 56.287 -0.044 0.000 1.012 103 K CB 0.653 33.099 32.500 -0.089 0.000 0.903 103 K HN 0.737 nan 8.250 nan 0.000 0.485 104 A N 2.644 125.453 122.820 -0.017 0.000 2.070 104 A HA -0.130 4.191 4.320 0.001 0.000 0.220 104 A C 1.775 179.343 177.584 -0.026 0.000 1.159 104 A CA 1.365 53.395 52.037 -0.012 0.000 0.656 104 A CB -0.280 18.717 19.000 -0.004 0.000 0.800 104 A HN 0.696 nan 8.150 nan 0.000 0.453 105 S N -0.630 115.047 115.700 -0.038 0.000 2.537 105 S HA 0.211 4.681 4.470 0.001 0.000 0.240 105 S C 0.945 175.512 174.600 -0.054 0.000 0.981 105 S CA 0.810 58.982 58.200 -0.046 0.000 0.948 105 S CB -0.132 63.033 63.200 -0.058 0.000 0.759 105 S HN 0.849 nan 8.310 nan 0.000 0.531 106 A N 0.400 123.186 122.820 -0.057 0.000 3.355 106 A HA 0.585 4.905 4.320 0.001 0.000 0.290 106 A C 0.603 178.152 177.584 -0.057 0.000 0.973 106 A CA -0.532 51.465 52.037 -0.067 0.000 0.933 106 A CB 0.446 19.392 19.000 -0.091 0.000 1.138 106 A HN 0.079 nan 8.150 nan 0.000 0.490 107 E N 1.063 121.239 120.200 -0.039 0.000 2.004 107 E HA 0.032 4.383 4.350 0.001 0.000 0.192 107 E C 1.846 178.428 176.600 -0.031 0.000 0.987 107 E CA 1.847 58.232 56.400 -0.025 0.000 0.822 107 E CB -0.155 29.536 29.700 -0.014 0.000 0.779 107 E HN 0.542 nan 8.360 nan 0.000 0.458 108 G N -0.285 108.496 108.800 -0.031 0.000 3.424 108 G HA2 -0.028 3.933 3.960 0.001 0.000 0.263 108 G HA3 -0.028 3.933 3.960 0.001 0.000 0.263 108 G C 0.641 175.513 174.900 -0.047 0.000 1.310 108 G CA -0.126 44.954 45.100 -0.032 0.000 1.089 108 G HN 0.136 nan 8.290 nan 0.000 0.534 109 Q N -1.331 118.433 119.800 -0.060 0.000 2.369 109 Q HA 0.280 4.621 4.340 0.001 0.000 0.254 109 Q C -0.454 175.487 176.000 -0.098 0.000 0.858 109 Q CA 0.015 55.773 55.803 -0.075 0.000 0.961 109 Q CB 0.847 29.539 28.738 -0.077 0.000 1.119 109 Q HN 0.252 nan 8.270 nan 0.000 0.538 110 L N -0.016 121.137 121.223 -0.116 0.000 2.381 110 L HA 0.502 4.842 4.340 0.001 0.000 0.268 110 L C -0.799 175.961 176.870 -0.182 0.000 0.997 110 L CA -0.285 54.445 54.840 -0.183 0.000 0.818 110 L CB 2.300 44.218 42.059 -0.236 0.000 1.310 110 L HN -0.180 nan 8.230 nan 0.000 0.416 111 S N 0.970 116.532 115.700 -0.230 0.000 2.546 111 S HA 0.551 5.022 4.470 0.001 0.000 0.274 111 S C -1.649 172.816 174.600 -0.225 0.000 1.121 111 S CA -0.652 57.453 58.200 -0.159 0.000 0.887 111 S CB 1.254 64.417 63.200 -0.062 0.000 1.094 111 S HN 0.415 nan 8.310 nan 0.000 0.474 112 W N 2.848 124.119 121.300 -0.048 0.000 2.335 112 W HA 0.668 5.329 4.660 0.002 0.000 0.307 112 W C -0.596 175.891 176.519 -0.052 0.000 1.117 112 W CA -0.442 56.878 57.345 -0.041 0.000 1.228 112 W CB 0.545 29.998 29.460 -0.011 0.000 1.240 112 W HN 0.305 nan 8.180 nan 0.000 0.468 113 L N 6.088 127.404 121.223 0.156 0.000 2.409 113 L HA 0.546 4.887 4.340 0.001 0.000 0.262 113 L C -2.095 174.815 176.870 0.067 0.000 0.992 113 L CA -2.563 52.307 54.840 0.050 0.000 0.817 113 L CB 2.493 44.488 42.059 -0.107 0.000 1.350 113 L HN 0.087 nan 8.230 nan 0.000 0.411 114 P HA 0.168 nan 4.420 nan 0.000 0.271 114 P C 0.832 178.159 177.300 0.046 0.000 1.218 114 P CA -0.176 62.956 63.100 0.054 0.000 0.780 114 P CB 1.307 33.029 31.700 0.038 0.000 0.901 115 I N 1.489 122.102 120.570 0.071 0.000 2.264 115 I HA -0.249 3.922 4.170 0.001 0.000 0.248 115 I C 2.304 178.461 176.117 0.066 0.000 1.111 115 I CA 2.262 63.615 61.300 0.089 0.000 1.382 115 I CB -1.024 37.041 38.000 0.109 0.000 1.060 115 I HN 0.450 nan 8.210 nan 0.000 0.418 116 T N -0.905 113.679 114.554 0.051 0.000 2.977 116 T HA -0.075 4.275 4.350 0.001 0.000 0.271 116 T C 1.782 176.501 174.700 0.033 0.000 1.105 116 T CA 0.937 63.062 62.100 0.043 0.000 1.116 116 T CB -0.327 68.562 68.868 0.036 0.000 0.878 116 T HN 0.388 nan 8.240 nan 0.000 0.509 117 A N 0.966 123.796 122.820 0.016 0.000 2.119 117 A HA 0.424 4.745 4.320 0.001 0.000 0.216 117 A C 1.092 178.675 177.584 -0.001 0.000 1.152 117 A CA 0.067 52.104 52.037 0.001 0.000 0.708 117 A CB -0.432 18.548 19.000 -0.033 0.000 0.805 117 A HN 0.602 nan 8.150 nan 0.000 0.460 118 L N 1.719 122.944 121.223 0.003 0.000 2.281 118 L HA 0.372 4.712 4.340 0.001 0.000 0.285 118 L C 0.442 177.360 176.870 0.081 0.000 1.074 118 L CA -0.319 54.543 54.840 0.036 0.000 0.817 118 L CB 1.107 43.187 42.059 0.035 0.000 1.168 118 L HN 0.329 nan 8.230 nan 0.000 0.434 119 T N -1.136 113.478 114.554 0.101 0.000 2.916 119 T HA 0.337 4.688 4.350 0.001 0.000 0.292 119 T C 0.749 175.495 174.700 0.076 0.000 1.064 119 T CA -0.909 61.237 62.100 0.077 0.000 1.011 119 T CB 2.172 71.077 68.868 0.063 0.000 1.152 119 T HN 0.580 nan 8.240 nan 0.000 0.510 120 R N 0.010 120.542 120.500 0.053 0.000 2.120 120 R HA -0.090 4.251 4.340 0.001 0.000 0.234 120 R C 1.545 177.867 176.300 0.037 0.000 1.123 120 R CA 1.597 57.721 56.100 0.041 0.000 0.975 120 R CB -0.216 30.099 30.300 0.024 0.000 0.866 120 R HN 0.728 nan 8.270 nan 0.000 0.446 121 E N 0.501 120.722 120.200 0.034 0.000 2.106 121 E HA -0.148 4.203 4.350 0.001 0.000 0.192 121 E C 1.025 177.632 176.600 0.012 0.000 0.984 121 E CA 1.460 57.874 56.400 0.023 0.000 0.806 121 E CB -0.086 29.627 29.700 0.022 0.000 0.750 121 E HN 0.574 nan 8.360 nan 0.000 0.458 122 N N -0.905 117.810 118.700 0.025 0.000 2.235 122 N HA 0.093 4.834 4.740 0.001 0.000 0.209 122 N C -0.498 174.985 175.510 -0.045 0.000 1.122 122 N CA -0.128 52.908 53.050 -0.023 0.000 0.845 122 N CB 0.645 39.142 38.487 0.016 0.000 1.004 122 N HN -0.190 nan 8.380 nan 0.000 0.499 123 S N -0.454 115.265 115.700 0.032 0.000 2.638 123 S HA 0.808 5.278 4.470 0.001 0.000 0.302 123 S C -0.164 174.465 174.600 0.050 0.000 1.096 123 S CA -0.746 57.491 58.200 0.062 0.000 0.953 123 S CB 1.624 64.901 63.200 0.128 0.000 1.107 123 S HN 0.441 nan 8.310 nan 0.000 0.503 124 A N 1.048 123.913 122.820 0.076 0.000 2.429 124 A HA 0.618 4.939 4.320 0.001 0.000 0.242 124 A C 0.614 178.268 177.584 0.117 0.000 1.088 124 A CA -0.012 52.082 52.037 0.095 0.000 0.784 124 A CB -0.542 18.535 19.000 0.128 0.000 1.038 124 A HN 1.209 nan 8.150 nan 0.000 0.501 125 A N 0.473 123.357 122.820 0.106 0.000 2.567 125 A HA 0.431 4.751 4.320 0.001 0.000 0.240 125 A C 1.245 178.849 177.584 0.033 0.000 1.053 125 A CA 0.864 52.946 52.037 0.076 0.000 0.755 125 A CB -0.816 18.235 19.000 0.084 0.000 0.978 125 A HN 2.073 nan 8.150 nan 0.000 0.507 126 S N 0.221 115.858 115.700 -0.104 0.000 3.261 126 S HA -0.217 4.254 4.470 0.001 0.000 0.287 126 S C 0.960 175.112 174.600 -0.747 0.000 1.281 126 S CA 1.010 58.964 58.200 -0.410 0.000 1.053 126 S CB -2.170 60.730 63.200 -0.499 0.000 1.251 126 S HN 1.118 nan 8.310 nan 0.000 0.659 127 L N 1.444 122.556 121.223 -0.185 0.000 2.083 127 L HA -0.034 4.307 4.340 0.001 0.000 0.209 127 L C -0.777 176.157 176.870 0.106 0.000 1.083 127 L CA 1.938 56.881 54.840 0.171 0.000 0.752 127 L CB -0.705 41.547 42.059 0.321 0.000 0.899 127 L HN 0.175 nan 8.230 nan 0.000 0.433 128 P HA -0.149 nan 4.420 nan 0.000 0.216 128 P C 1.102 178.384 177.300 -0.029 0.000 1.150 128 P CA 1.235 64.350 63.100 0.026 0.000 0.837 128 P CB 0.102 31.800 31.700 -0.003 0.000 0.786 129 E N -1.480 118.612 120.200 -0.180 0.000 2.106 129 E HA -0.129 4.221 4.350 0.001 0.000 0.192 129 E C 1.644 178.164 176.600 -0.135 0.000 0.984 129 E CA 1.096 57.371 56.400 -0.208 0.000 0.806 129 E CB -1.017 28.487 29.700 -0.326 0.000 0.750 129 E HN 0.236 nan 8.360 nan 0.000 0.458 130 F N 0.327 120.263 119.950 -0.024 0.000 2.171 130 F HA -0.084 4.443 4.527 0.001 0.000 0.300 130 F C 2.033 177.728 175.800 -0.174 0.000 1.090 130 F CA 0.685 58.582 58.000 -0.171 0.000 1.293 130 F CB -0.870 38.151 39.000 0.034 0.000 1.013 130 F HN 0.007 nan 8.300 nan 0.000 0.486 131 L N -0.489 120.903 121.223 0.282 0.000 2.083 131 L HA -0.259 4.081 4.340 0.001 0.000 0.209 131 L C 2.474 179.417 176.870 0.121 0.000 1.083 131 L CA 1.344 56.351 54.840 0.278 0.000 0.752 131 L CB -0.722 41.493 42.059 0.259 0.000 0.899 131 L HN 0.216 nan 8.230 nan 0.000 0.433 132 Q N -0.848 118.977 119.800 0.040 0.000 2.135 132 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 132 Q C 2.271 178.247 176.000 -0.039 0.000 0.981 132 Q CA 1.527 57.329 55.803 -0.003 0.000 0.856 132 Q CB -0.104 28.614 28.738 -0.034 0.000 0.902 132 Q HN 0.384 nan 8.270 nan 0.000 0.425 133 V N -0.163 119.680 119.914 -0.118 0.000 2.323 133 V HA -0.194 3.927 4.120 0.001 0.000 0.244 133 V C 1.783 177.771 176.094 -0.178 0.000 1.041 133 V CA 1.459 63.635 62.300 -0.207 0.000 1.025 133 V CB -0.520 31.083 31.823 -0.367 0.000 0.656 133 V HN 0.241 nan 8.190 nan 0.000 0.451 134 F N 1.625 121.519 119.950 -0.093 0.000 2.171 134 F HA -0.160 4.368 4.527 0.001 0.000 0.300 134 F C 2.719 178.474 175.800 -0.075 0.000 1.090 134 F CA 1.809 59.728 58.000 -0.134 0.000 1.293 134 F CB -1.424 37.441 39.000 -0.225 0.000 1.013 134 F HN 0.314 nan 8.300 nan 0.000 0.486 135 T N -3.442 111.199 114.554 0.144 0.000 3.088 135 T HA 0.341 4.691 4.350 0.001 0.000 0.259 135 T C 1.777 176.508 174.700 0.052 0.000 1.122 135 T CA 0.662 62.816 62.100 0.089 0.000 1.095 135 T CB -0.215 68.701 68.868 0.080 0.000 0.930 135 T HN 0.483 nan 8.240 nan 0.000 0.508 136 G N 1.187 110.006 108.800 0.032 0.000 2.157 136 G HA2 -0.319 3.641 3.960 0.001 0.000 0.239 136 G HA3 -0.319 3.641 3.960 0.001 0.000 0.239 136 G C 0.955 175.859 174.900 0.006 0.000 0.982 136 G CA 0.853 45.962 45.100 0.015 0.000 0.650 136 G HN 0.893 nan 8.290 nan 0.000 0.527 137 T N -2.799 111.757 114.554 0.003 0.000 3.023 137 T HA 0.615 4.966 4.350 0.001 0.000 0.266 137 T C 1.129 175.820 174.700 -0.016 0.000 1.093 137 T CA 1.810 63.908 62.100 -0.002 0.000 1.129 137 T CB 0.319 69.187 68.868 0.001 0.000 0.899 137 T HN 1.860 nan 8.240 nan 0.000 0.491 138 A N 0.351 123.153 122.820 -0.030 0.000 2.569 138 A HA 0.763 5.084 4.320 0.001 0.000 0.290 138 A C 0.563 178.113 177.584 -0.056 0.000 1.136 138 A CA -0.148 51.863 52.037 -0.044 0.000 0.710 138 A CB 1.270 20.235 19.000 -0.059 0.000 1.303 138 A HN 0.517 nan 8.150 nan 0.000 0.413 139 S N -1.806 113.860 115.700 -0.056 0.000 2.700 139 S HA 0.226 4.696 4.470 0.001 0.000 0.272 139 S C 0.075 174.639 174.600 -0.061 0.000 1.052 139 S CA 0.865 59.032 58.200 -0.055 0.000 1.317 139 S CB -0.091 63.101 63.200 -0.014 0.000 1.212 139 S HN 1.972 nan 8.310 nan 0.000 0.675 140 T N 1.065 115.577 114.554 -0.069 0.000 3.089 140 T HA 0.682 5.033 4.350 0.001 0.000 0.340 140 T C -0.754 173.883 174.700 -0.104 0.000 1.008 140 T CA -0.631 61.422 62.100 -0.078 0.000 1.096 140 T CB 0.569 69.409 68.868 -0.047 0.000 1.024 140 T HN 0.279 nan 8.240 nan 0.000 0.477 141 L N 2.705 123.832 121.223 -0.159 0.000 2.334 141 L HA 0.943 5.284 4.340 0.001 0.000 0.273 141 L C -0.586 176.129 176.870 -0.259 0.000 1.013 141 L CA -1.419 53.306 54.840 -0.193 0.000 0.816 141 L CB 2.102 44.028 42.059 -0.222 0.000 1.278 141 L HN 0.402 nan 8.230 nan 0.000 0.431 142 V N 0.539 120.321 119.914 -0.220 0.000 2.971 142 V HA 0.488 4.609 4.120 0.001 0.000 0.309 142 V C -0.609 175.377 176.094 -0.180 0.000 1.130 142 V CA -0.565 61.609 62.300 -0.210 0.000 0.964 142 V CB 2.180 33.986 31.823 -0.027 0.000 1.029 142 V HN 0.793 nan 8.190 nan 0.000 0.427 143 S N 0.841 116.426 115.700 -0.191 0.000 2.521 143 S HA 0.434 4.905 4.470 0.001 0.000 0.295 143 S C -0.160 174.526 174.600 0.144 0.000 1.098 143 S CA -0.634 57.538 58.200 -0.046 0.000 0.999 143 S CB 1.566 64.731 63.200 -0.059 0.000 1.034 143 S HN 0.772 nan 8.310 nan 0.000 0.483 144 D N 2.514 123.004 120.400 0.150 0.000 2.325 144 D HA 0.160 4.800 4.640 0.001 0.000 0.234 144 D C 0.000 176.438 176.300 0.230 0.000 1.122 144 D CA 0.363 54.480 54.000 0.195 0.000 0.850 144 D CB 0.155 41.022 40.800 0.113 0.000 0.921 144 D HN 0.549 nan 8.370 nan 0.000 0.513 145 S N -1.646 114.212 115.700 0.264 0.000 2.541 145 S HA 0.119 4.590 4.470 0.001 0.000 0.271 145 S C 0.311 175.144 174.600 0.389 0.000 1.133 145 S CA -0.965 57.413 58.200 0.297 0.000 0.876 145 S CB 1.241 64.572 63.200 0.219 0.000 1.105 145 S HN 0.179 nan 8.310 nan 0.000 0.470 146 W N 2.670 124.081 121.300 0.185 0.000 2.504 146 W HA -0.132 4.528 4.660 0.000 0.000 0.257 146 W C 0.369 176.914 176.519 0.044 0.000 1.225 146 W CA 1.968 59.391 57.345 0.130 0.000 1.205 146 W CB -0.210 29.289 29.460 0.064 0.000 1.137 146 W HN 1.018 nan 8.180 nan 0.000 0.612 147 N N -2.427 116.421 118.700 0.247 0.000 2.193 147 N HA 0.125 4.866 4.740 0.001 0.000 0.236 147 N C 0.297 175.929 175.510 0.203 0.000 1.347 147 N CA 0.257 53.398 53.050 0.153 0.000 0.812 147 N CB -0.541 38.028 38.487 0.137 0.000 1.297 147 N HN -0.153 nan 8.380 nan 0.000 0.499 148 G N 0.166 109.115 108.800 0.248 0.000 2.553 148 G HA2 0.180 4.141 3.960 0.001 0.000 0.278 148 G HA3 0.180 4.141 3.960 0.001 0.000 0.278 148 G C -0.162 174.822 174.900 0.139 0.000 1.349 148 G CA -0.616 44.587 45.100 0.172 0.000 1.037 148 G HN 0.229 nan 8.290 nan 0.000 0.508 149 N N -0.080 118.661 118.700 0.068 0.000 2.520 149 N HA 0.127 4.867 4.740 0.001 0.000 0.273 149 N C -0.369 175.120 175.510 -0.034 0.000 1.155 149 N CA 0.019 53.077 53.050 0.012 0.000 0.967 149 N CB 1.663 40.148 38.487 -0.003 0.000 1.092 149 N HN 0.201 nan 8.380 nan 0.000 0.457 150 L N 3.313 124.480 121.223 -0.094 0.000 2.281 150 L HA 0.332 4.673 4.340 0.001 0.000 0.285 150 L C 0.648 177.437 176.870 -0.135 0.000 1.074 150 L CA -0.425 54.312 54.840 -0.173 0.000 0.817 150 L CB 0.449 42.354 42.059 -0.256 0.000 1.168 150 L HN 0.242 nan 8.230 nan 0.000 0.434 151 R N 3.125 123.552 120.500 -0.121 0.000 2.854 151 R HA 0.497 4.838 4.340 0.001 0.000 0.271 151 R C -0.488 175.754 176.300 -0.096 0.000 0.996 151 R CA -1.156 54.887 56.100 -0.095 0.000 0.961 151 R CB 2.297 32.552 30.300 -0.075 0.000 1.182 151 R HN 0.541 nan 8.270 nan 0.000 0.479 152 I N 1.614 122.136 120.570 -0.080 0.000 2.648 152 I HA -0.098 4.072 4.170 0.001 0.000 0.284 152 I C -0.060 176.027 176.117 -0.050 0.000 1.153 152 I CA 0.304 61.564 61.300 -0.067 0.000 1.426 152 I CB 0.425 38.394 38.000 -0.052 0.000 1.381 152 I HN 0.367 nan 8.210 nan 0.000 0.571 153 D N 7.544 127.920 120.400 -0.040 0.000 2.365 153 D HA 0.081 4.721 4.640 0.001 0.000 0.237 153 D C 0.010 176.324 176.300 0.022 0.000 1.190 153 D CA -0.137 53.858 54.000 -0.010 0.000 0.867 153 D CB 0.702 41.490 40.800 -0.021 0.000 1.050 153 D HN 0.646 nan 8.370 nan 0.000 0.491 154 E N 2.288 122.534 120.200 0.077 0.000 2.789 154 E HA 0.371 4.722 4.350 0.001 0.000 0.208 154 E C 0.949 177.651 176.600 0.169 0.000 0.988 154 E CA -0.495 55.974 56.400 0.115 0.000 1.092 154 E CB 0.181 29.954 29.700 0.121 0.000 1.066 154 E HN 0.504 nan 8.360 nan 0.000 0.465 155 G N 1.521 110.404 108.800 0.138 0.000 2.175 155 G HA2 -0.254 3.707 3.960 0.001 0.000 0.244 155 G HA3 -0.254 3.707 3.960 0.001 0.000 0.244 155 G C -0.286 174.709 174.900 0.158 0.000 0.982 155 G CA 0.031 45.202 45.100 0.119 0.000 0.641 155 G HN 0.484 nan 8.290 nan 0.000 0.527 156 H N 0.608 119.726 119.070 0.081 0.000 2.690 156 H HA 0.737 5.293 4.556 0.001 0.000 0.314 156 H C 0.445 175.779 175.328 0.011 0.000 1.069 156 H CA 0.594 56.679 56.048 0.062 0.000 1.436 156 H CB 0.614 30.372 29.762 -0.006 0.000 1.462 156 H HN 0.477 nan 8.280 nan 0.000 0.511 157 H N 1.139 120.091 119.070 -0.197 0.000 2.950 157 H HA 0.082 4.639 4.556 0.001 0.000 0.307 157 H C -0.703 174.318 175.328 -0.512 0.000 1.403 157 H CA -0.706 55.065 56.048 -0.461 0.000 1.145 157 H CB 1.324 30.673 29.762 -0.688 0.000 1.844 157 H HN 0.689 nan 8.280 nan 0.000 0.515 158 H N 2.568 121.081 119.070 -0.928 0.000 2.970 158 H HA 0.031 4.588 4.556 0.001 0.000 0.226 158 H C 0.515 175.438 175.328 -0.675 0.000 1.909 158 H CA 0.270 55.807 56.048 -0.852 0.000 1.388 158 H CB -0.435 28.534 29.762 -1.323 0.000 1.773 158 H HN 0.539 nan 8.280 nan 0.000 0.559 159 H N -0.339 118.708 119.070 -0.038 0.000 2.457 159 H HA -0.148 4.410 4.556 0.002 0.000 0.297 159 H C 1.714 177.078 175.328 0.059 0.000 1.092 159 H CA 1.716 57.808 56.048 0.074 0.000 1.309 159 H CB 0.028 29.846 29.762 0.092 0.000 1.382 159 H HN 0.758 nan 8.280 nan 0.000 0.535 160 H N -1.893 117.216 119.070 0.065 0.000 2.556 160 H HA 0.137 4.694 4.556 0.001 0.000 0.268 160 H C 0.317 175.763 175.328 0.198 0.000 0.996 160 H CA -0.057 56.055 56.048 0.106 0.000 1.157 160 H CB -0.198 29.626 29.762 0.103 0.000 1.355 160 H HN 0.472 nan 8.280 nan 0.000 0.597 161 H N 0.000 118.929 119.070 -0.234 0.000 2.539 161 H HA 0.000 4.556 4.556 0.000 0.000 0.296 161 H CA 0.000 55.928 56.048 -0.199 0.000 1.023 161 H CB 0.000 29.587 29.762 -0.292 0.000 1.292 161 H HN 0.000 nan 8.280 nan 0.000 0.496