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 3e0o_1_D DATA FIRST_RESID 3 DATA SEQUENCE YNKEEKIKSL NRMQYEVTQN NGTEPPFQNE YWDHKEEGLY VDIVSGKPLF DATA SEQUENCE TSKDKFDSQC GWPSFTKPIE EEVEEKLDTS HGMIRTEVRS RTADSHLGHV DATA SEQUENCE FNDGPGPNGL RYCINSAALR FVPKHKLKEE GYESYLHLF 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.906 175.900 0.009 0.000 1.272 3 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 3 Y CB 0.000 38.463 38.460 0.004 0.000 1.050 4 N N 5.920 124.298 118.700 -0.536 0.000 2.425 4 N HA 0.232 4.972 4.740 0.000 0.000 0.289 4 N C -0.003 175.177 175.510 -0.551 0.000 1.074 4 N CA -0.355 52.359 53.050 -0.560 0.000 0.905 4 N CB 2.524 40.888 38.487 -0.206 0.000 1.586 4 N HN 0.957 nan 8.380 nan 0.000 0.490 5 K N 2.301 122.366 120.400 -0.559 0.000 1.977 5 K HA -0.190 4.130 4.320 0.000 0.000 0.218 5 K C 0.858 177.425 176.600 -0.055 0.000 1.051 5 K CA 1.914 58.069 56.287 -0.220 0.000 0.953 5 K CB 0.099 32.521 32.500 -0.131 0.000 0.727 5 K HN 0.441 nan 8.250 nan 0.000 0.445 6 E N 0.582 120.751 120.200 -0.051 0.000 2.114 6 E HA -0.198 4.152 4.350 0.000 0.000 0.199 6 E C 1.944 178.554 176.600 0.015 0.000 1.008 6 E CA 1.585 57.986 56.400 0.001 0.000 0.810 6 E CB -0.042 29.652 29.700 -0.009 0.000 0.739 6 E HN 0.327 nan 8.360 nan 0.000 0.456 7 E N -0.002 120.191 120.200 -0.011 0.000 2.216 7 E HA -0.091 4.259 4.350 0.000 0.000 0.192 7 E C 1.822 178.451 176.600 0.048 0.000 0.988 7 E CA 0.483 56.889 56.400 0.011 0.000 0.834 7 E CB -0.046 29.651 29.700 -0.005 0.000 0.772 7 E HN 0.062 nan 8.360 nan 0.000 0.479 8 K N 1.396 121.837 120.400 0.068 0.000 2.097 8 K HA -0.059 4.261 4.320 0.000 0.000 0.205 8 K C 2.202 178.884 176.600 0.137 0.000 1.050 8 K CA 0.708 57.083 56.287 0.146 0.000 0.938 8 K CB -0.137 32.538 32.500 0.291 0.000 0.718 8 K HN 0.299 nan 8.250 nan 0.000 0.442 9 I N -0.894 119.756 120.570 0.132 0.000 2.584 9 I HA -0.095 4.075 4.170 0.000 0.000 0.255 9 I C 1.822 178.032 176.117 0.156 0.000 1.145 9 I CA 0.909 62.311 61.300 0.170 0.000 1.462 9 I CB -0.471 37.648 38.000 0.199 0.000 1.102 9 I HN -0.100 nan 8.210 nan 0.000 0.433 10 K N 2.472 122.928 120.400 0.093 0.000 2.360 10 K HA -0.093 4.227 4.320 0.000 0.000 0.201 10 K C 1.555 178.169 176.600 0.024 0.000 1.046 10 K CA 1.789 58.095 56.287 0.032 0.000 0.940 10 K CB -0.798 31.710 32.500 0.014 0.000 0.748 10 K HN 0.546 nan 8.250 nan 0.000 0.465 11 S N -0.105 115.629 115.700 0.057 0.000 2.572 11 S HA 0.260 4.730 4.470 0.000 0.000 0.228 11 S C 0.373 175.016 174.600 0.072 0.000 0.963 11 S CA -0.925 57.307 58.200 0.052 0.000 0.939 11 S CB -0.340 62.895 63.200 0.057 0.000 0.804 11 S HN 0.203 nan 8.310 nan 0.000 0.480 12 L N 1.899 123.183 121.223 0.102 0.000 2.472 12 L HA 0.317 4.658 4.340 0.000 0.000 0.260 12 L C 0.935 177.873 176.870 0.114 0.000 1.209 12 L CA -0.538 54.384 54.840 0.136 0.000 0.817 12 L CB 0.181 42.375 42.059 0.225 0.000 1.106 12 L HN 0.287 nan 8.230 nan 0.000 0.479 13 N N 0.131 118.905 118.700 0.124 0.000 2.445 13 N HA 0.085 4.825 4.740 0.000 0.000 0.264 13 N C 0.798 176.388 175.510 0.132 0.000 1.227 13 N CA -0.220 52.893 53.050 0.105 0.000 0.963 13 N CB 1.138 39.684 38.487 0.100 0.000 1.188 13 N HN 0.367 nan 8.380 nan 0.000 0.491 14 R N 0.569 121.130 120.500 0.103 0.000 2.094 14 R HA -0.120 4.220 4.340 0.000 0.000 0.239 14 R C 1.876 178.268 176.300 0.153 0.000 1.137 14 R CA 1.841 58.010 56.100 0.115 0.000 0.943 14 R CB -0.525 29.823 30.300 0.080 0.000 0.850 14 R HN 0.584 nan 8.270 nan 0.000 0.433 15 M N 0.666 120.343 119.600 0.128 0.000 2.099 15 M HA -0.147 4.333 4.480 0.000 0.000 0.262 15 M C 1.866 178.253 176.300 0.145 0.000 1.067 15 M CA 1.737 57.116 55.300 0.131 0.000 1.124 15 M CB -0.183 32.488 32.600 0.118 0.000 1.353 15 M HN 0.123 nan 8.290 nan 0.000 0.410 16 Q N -1.561 118.327 119.800 0.147 0.000 2.077 16 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 16 Q C 2.092 178.185 176.000 0.156 0.000 0.989 16 Q CA 2.386 58.277 55.803 0.146 0.000 0.853 16 Q CB -0.735 28.090 28.738 0.145 0.000 0.907 16 Q HN 0.650 nan 8.270 nan 0.000 0.418 17 Y N 1.377 121.721 120.300 0.073 0.000 2.200 17 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 17 Y C 2.318 178.261 175.900 0.071 0.000 1.137 17 Y CA 1.426 59.566 58.100 0.067 0.000 1.163 17 Y CB 0.085 38.578 38.460 0.054 0.000 0.988 17 Y HN 0.054 nan 8.280 nan 0.000 0.518 18 E N -0.188 120.100 120.200 0.148 0.000 2.023 18 E HA -0.192 4.158 4.350 0.000 0.000 0.196 18 E C 2.318 178.936 176.600 0.029 0.000 1.003 18 E CA 1.692 58.139 56.400 0.079 0.000 0.809 18 E CB -0.577 29.200 29.700 0.128 0.000 0.755 18 E HN 0.359 nan 8.360 nan 0.000 0.449 19 V N 0.906 120.873 119.914 0.088 0.000 2.214 19 V HA -0.304 3.816 4.120 0.000 0.000 0.245 19 V C 2.533 178.701 176.094 0.123 0.000 1.047 19 V CA 2.451 64.838 62.300 0.146 0.000 0.998 19 V CB -1.081 30.822 31.823 0.134 0.000 0.633 19 V HN 0.346 nan 8.190 nan 0.000 0.446 20 T N -0.781 113.800 114.554 0.045 0.000 2.597 20 T HA -0.308 4.042 4.350 0.000 0.000 0.267 20 T C 1.936 176.588 174.700 -0.081 0.000 1.053 20 T CA 2.083 64.184 62.100 0.001 0.000 1.165 20 T CB -0.278 68.590 68.868 -0.000 0.000 0.863 20 T HN 0.359 nan 8.240 nan 0.000 0.427 21 Q N 0.420 120.048 119.800 -0.287 0.000 2.259 21 Q HA 0.202 4.542 4.340 0.000 0.000 0.201 21 Q C 1.744 177.569 176.000 -0.292 0.000 0.938 21 Q CA 0.702 56.249 55.803 -0.426 0.000 0.872 21 Q CB 0.022 28.104 28.738 -1.093 0.000 0.971 21 Q HN 0.376 nan 8.270 nan 0.000 0.494 22 N N 0.977 119.533 118.700 -0.240 0.000 2.270 22 N HA 0.037 4.777 4.740 0.000 0.000 0.198 22 N C -0.585 174.852 175.510 -0.123 0.000 1.117 22 N CA 0.107 53.081 53.050 -0.125 0.000 0.845 22 N CB 0.344 38.802 38.487 -0.048 0.000 0.980 22 N HN 0.191 nan 8.380 nan 0.000 0.486 23 N N -0.321 118.286 118.700 -0.155 0.000 2.708 23 N HA -0.151 4.589 4.740 0.000 0.000 0.251 23 N C 0.723 176.034 175.510 -0.330 0.000 1.123 23 N CA 1.098 53.870 53.050 -0.463 0.000 0.739 23 N CB -1.600 36.592 38.487 -0.492 0.000 1.113 23 N HN 0.375 nan 8.380 nan 0.000 0.561 24 G N -0.458 108.322 108.800 -0.034 0.000 2.525 24 G HA2 0.470 4.430 3.960 0.000 0.000 0.276 24 G HA3 0.470 4.430 3.960 0.000 0.000 0.276 24 G C 0.029 175.022 174.900 0.155 0.000 1.388 24 G CA 0.774 45.908 45.100 0.058 0.000 1.050 24 G HN 0.385 nan 8.290 nan 0.000 0.520 25 T N -1.542 113.098 114.554 0.143 0.000 3.097 25 T HA 0.405 4.755 4.350 0.000 0.000 0.332 25 T C -0.326 174.486 174.700 0.187 0.000 1.269 25 T CA -0.465 61.723 62.100 0.146 0.000 1.076 25 T CB 1.422 70.334 68.868 0.073 0.000 1.209 25 T HN 0.831 nan 8.240 nan 0.000 0.474 26 E N 3.928 124.281 120.200 0.255 0.000 2.376 26 E HA 0.480 4.830 4.350 0.000 0.000 0.254 26 E C -2.470 174.372 176.600 0.403 0.000 1.213 26 E CA -1.804 54.773 56.400 0.295 0.000 0.945 26 E CB -0.062 29.813 29.700 0.291 0.000 1.057 26 E HN 0.329 nan 8.360 nan 0.000 0.479 27 P HA 0.182 nan 4.420 nan 0.000 0.275 27 P C -2.404 174.744 177.300 -0.253 0.000 1.228 27 P CA -1.202 61.925 63.100 0.045 0.000 0.786 27 P CB 0.495 32.193 31.700 -0.003 0.000 0.927 28 P HA 0.095 nan 4.420 nan 0.000 0.278 28 P C -0.007 176.698 177.300 -0.991 0.000 1.238 28 P CA 0.007 62.210 63.100 -1.495 0.000 0.794 28 P CB 0.338 31.080 31.700 -1.597 0.000 0.955 29 F N -1.034 118.205 119.950 -1.185 0.000 2.841 29 F HA -0.247 4.280 4.527 0.000 0.000 0.384 29 F C 1.063 176.480 175.800 -0.639 0.000 0.622 29 F CA 1.177 58.294 58.000 -1.473 0.000 1.044 29 F CB -1.785 36.543 39.000 -1.120 0.000 1.571 29 F HN 0.388 nan 8.300 nan 0.000 0.296 30 Q N 0.772 120.424 119.800 -0.247 0.000 2.404 30 Q HA 0.278 4.618 4.340 0.000 0.000 0.368 30 Q C -0.471 175.547 176.000 0.029 0.000 0.939 30 Q CA -0.180 55.600 55.803 -0.038 0.000 1.099 30 Q CB 0.267 28.979 28.738 -0.045 0.000 1.284 30 Q HN 0.652 nan 8.270 nan 0.000 0.421 31 N N -2.857 115.915 118.700 0.121 0.000 2.525 31 N HA 0.094 4.834 4.740 0.000 0.000 0.270 31 N C 0.138 175.723 175.510 0.126 0.000 1.321 31 N CA -0.870 52.256 53.050 0.127 0.000 0.797 31 N CB 0.819 39.398 38.487 0.153 0.000 1.529 31 N HN -0.049 nan 8.380 nan 0.000 0.491 32 E N -0.562 119.603 120.200 -0.058 0.000 2.086 32 E HA -0.249 4.101 4.350 0.000 0.000 0.200 32 E C -0.111 176.200 176.600 -0.482 0.000 1.012 32 E CA 1.778 57.954 56.400 -0.372 0.000 0.812 32 E CB -0.088 29.165 29.700 -0.746 0.000 0.743 32 E HN 0.717 nan 8.360 nan 0.000 0.453 33 Y N -0.652 119.672 120.300 0.040 0.000 2.584 33 Y HA 0.112 4.662 4.550 0.000 0.000 0.254 33 Y C 1.325 177.186 175.900 -0.065 0.000 1.177 33 Y CA -0.581 57.504 58.100 -0.025 0.000 1.216 33 Y CB -0.349 38.096 38.460 -0.025 0.000 1.172 33 Y HN 0.290 nan 8.280 nan 0.000 0.529 34 W N 1.920 123.239 121.300 0.032 0.000 2.342 34 W HA -0.180 4.480 4.660 0.000 0.000 0.297 34 W C 0.236 176.711 176.519 -0.074 0.000 1.213 34 W CA 1.904 59.204 57.345 -0.075 0.000 1.251 34 W CB -0.464 28.881 29.460 -0.191 0.000 1.136 34 W HN 0.340 nan 8.180 nan 0.000 0.526 35 D N -1.359 118.327 120.400 -1.189 0.000 2.469 35 D HA -0.027 4.613 4.640 0.000 0.000 0.215 35 D C 0.694 176.668 176.300 -0.543 0.000 1.154 35 D CA -0.221 53.084 54.000 -1.158 0.000 0.832 35 D CB -1.429 38.153 40.800 -2.029 0.000 1.008 35 D HN 0.148 nan 8.370 nan 0.000 0.506 36 H N 2.356 121.184 119.070 -0.403 0.000 2.848 36 H HA 0.139 4.695 4.556 0.000 0.000 0.317 36 H C -0.102 175.131 175.328 -0.158 0.000 1.046 36 H CA 0.544 56.464 56.048 -0.213 0.000 1.470 36 H CB 0.827 30.578 29.762 -0.018 0.000 1.483 36 H HN 0.118 nan 8.280 nan 0.000 0.548 37 K N 3.887 123.933 120.400 -0.589 0.000 3.278 37 K HA 0.243 4.563 4.320 0.000 0.000 0.200 37 K C -0.695 175.680 176.600 -0.374 0.000 1.107 37 K CA -0.697 55.380 56.287 -0.349 0.000 0.923 37 K CB 1.001 33.383 32.500 -0.197 0.000 0.787 37 K HN 0.332 nan 8.250 nan 0.000 0.481 38 E N 2.294 122.078 120.200 -0.693 0.000 2.259 38 E HA 0.056 4.407 4.350 0.000 0.000 0.281 38 E C -0.619 176.050 176.600 0.114 0.000 1.027 38 E CA -0.287 55.939 56.400 -0.290 0.000 0.838 38 E CB 1.577 31.099 29.700 -0.297 0.000 1.066 38 E HN 0.354 nan 8.360 nan 0.000 0.401 39 E N 1.524 121.815 120.200 0.152 0.000 2.493 39 E HA 0.230 4.580 4.350 0.000 0.000 0.255 39 E C 0.075 176.770 176.600 0.158 0.000 0.999 39 E CA 0.192 56.700 56.400 0.180 0.000 0.934 39 E CB 0.199 29.946 29.700 0.078 0.000 0.940 39 E HN 0.664 nan 8.360 nan 0.000 0.473 40 G N 2.971 111.871 108.800 0.167 0.000 2.367 40 G HA2 0.308 4.269 3.960 0.000 0.000 0.272 40 G HA3 0.308 4.269 3.960 0.000 0.000 0.272 40 G C -1.782 173.129 174.900 0.019 0.000 1.271 40 G CA -0.361 44.624 45.100 -0.191 0.000 0.893 40 G HN 0.593 nan 8.290 nan 0.000 0.485 41 L N -2.303 118.698 121.223 -0.370 0.000 2.401 41 L HA 0.857 5.197 4.340 0.000 0.000 0.266 41 L C -1.330 175.247 176.870 -0.489 0.000 0.991 41 L CA -1.981 52.714 54.840 -0.242 0.000 0.818 41 L CB 1.141 43.078 42.059 -0.203 0.000 1.321 41 L HN 0.549 nan 8.230 nan 0.000 0.413 42 Y N 2.062 122.320 120.300 -0.070 0.000 2.327 42 Y HA 0.682 5.232 4.550 0.000 0.000 0.336 42 Y C 0.651 176.428 175.900 -0.203 0.000 1.035 42 Y CA -0.554 57.476 58.100 -0.116 0.000 1.165 42 Y CB 1.710 40.144 38.460 -0.043 0.000 1.181 42 Y HN 0.662 nan 8.280 nan 0.000 0.494 43 V N -0.719 119.120 119.914 -0.124 0.000 3.103 43 V HA 0.472 4.592 4.120 0.000 0.000 0.318 43 V C -0.292 175.771 176.094 -0.052 0.000 1.114 43 V CA -1.228 60.986 62.300 -0.142 0.000 1.020 43 V CB 2.038 33.724 31.823 -0.229 0.000 1.085 43 V HN 0.656 nan 8.190 nan 0.000 0.446 44 D N 1.264 121.634 120.400 -0.050 0.000 2.382 44 D HA 0.085 4.726 4.640 0.000 0.000 0.259 44 D C 1.205 177.507 176.300 0.004 0.000 1.224 44 D CA -0.075 53.916 54.000 -0.014 0.000 0.894 44 D CB 1.200 41.984 40.800 -0.026 0.000 1.127 44 D HN 0.601 nan 8.370 nan 0.000 0.487 45 I N 3.184 123.777 120.570 0.039 0.000 2.530 45 I HA -0.224 3.946 4.170 0.000 0.000 0.257 45 I C 1.799 177.950 176.117 0.057 0.000 1.179 45 I CA 0.677 62.012 61.300 0.058 0.000 1.440 45 I CB -0.902 37.153 38.000 0.092 0.000 1.087 45 I HN 0.202 nan 8.210 nan 0.000 0.440 46 V N 0.800 120.748 119.914 0.057 0.000 2.423 46 V HA -0.075 4.045 4.120 0.000 0.000 0.233 46 V C 2.539 178.652 176.094 0.032 0.000 1.067 46 V CA 1.651 64.006 62.300 0.092 0.000 1.073 46 V CB -0.940 30.953 31.823 0.116 0.000 0.715 46 V HN 0.613 nan 8.190 nan 0.000 0.485 47 S N 0.617 116.307 115.700 -0.017 0.000 2.515 47 S HA 0.095 4.565 4.470 0.000 0.000 0.231 47 S C 1.705 176.140 174.600 -0.276 0.000 0.987 47 S CA 0.965 59.050 58.200 -0.192 0.000 0.936 47 S CB -0.086 63.077 63.200 -0.063 0.000 0.766 47 S HN 1.461 nan 8.310 nan 0.000 0.528 48 G N 0.838 109.558 108.800 -0.134 0.000 2.168 48 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 48 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 48 G C -0.054 174.851 174.900 0.009 0.000 0.997 48 G CA 0.578 45.639 45.100 -0.064 0.000 0.708 48 G HN 0.622 nan 8.290 nan 0.000 0.520 49 K N 0.568 120.941 120.400 -0.044 0.000 2.118 49 K HA 0.458 4.778 4.320 0.000 0.000 0.267 49 K C -2.410 174.125 176.600 -0.109 0.000 0.991 49 K CA -2.165 54.102 56.287 -0.033 0.000 0.916 49 K CB 1.275 33.740 32.500 -0.057 0.000 1.041 49 K HN -0.043 nan 8.250 nan 0.000 0.455 50 P HA -0.007 nan 4.420 nan 0.000 0.268 50 P C -0.301 176.792 177.300 -0.345 0.000 1.204 50 P CA 0.362 63.239 63.100 -0.372 0.000 0.768 50 P CB 0.542 31.807 31.700 -0.724 0.000 0.842 51 L N 1.133 122.125 121.223 -0.385 0.000 2.806 51 L HA 0.361 4.701 4.340 0.000 0.000 0.242 51 L C 0.087 176.195 176.870 -1.270 0.000 1.068 51 L CA 0.320 54.753 54.840 -0.680 0.000 0.923 51 L CB 0.130 41.925 42.059 -0.439 0.000 1.364 51 L HN 0.284 nan 8.230 nan 0.000 0.511 52 F N -0.501 119.257 119.950 -0.319 0.000 2.662 52 F HA 0.488 5.015 4.527 0.000 0.000 0.312 52 F C 0.056 175.828 175.800 -0.047 0.000 1.113 52 F CA -0.935 56.848 58.000 -0.361 0.000 0.951 52 F CB 1.889 40.221 39.000 -1.113 0.000 1.344 52 F HN -0.278 nan 8.300 nan 0.000 0.462 53 T N -2.711 112.020 114.554 0.296 0.000 2.887 53 T HA 0.322 4.672 4.350 0.000 0.000 0.288 53 T C 0.381 175.433 174.700 0.586 0.000 1.021 53 T CA -0.544 61.767 62.100 0.351 0.000 1.000 53 T CB 1.748 70.701 68.868 0.142 0.000 1.034 53 T HN 0.519 nan 8.240 nan 0.000 0.467 54 S N 0.459 116.531 115.700 0.620 0.000 2.547 54 S HA -0.010 4.460 4.470 0.000 0.000 0.235 54 S C 1.715 176.557 174.600 0.402 0.000 0.980 54 S CA 0.629 59.198 58.200 0.614 0.000 0.941 54 S CB -0.468 63.046 63.200 0.524 0.000 0.763 54 S HN 0.698 nan 8.310 nan 0.000 0.532 55 K N 0.545 121.154 120.400 0.348 0.000 2.211 55 K HA -0.023 4.297 4.320 0.000 0.000 0.203 55 K C 0.899 177.642 176.600 0.238 0.000 1.050 55 K CA 1.070 57.498 56.287 0.235 0.000 0.945 55 K CB -0.011 32.566 32.500 0.129 0.000 0.732 55 K HN 0.366 nan 8.250 nan 0.000 0.451 56 D N 0.561 121.159 120.400 0.330 0.000 2.367 56 D HA -0.020 4.621 4.640 0.000 0.000 0.207 56 D C 0.338 176.889 176.300 0.419 0.000 1.034 56 D CA 0.274 54.498 54.000 0.372 0.000 0.861 56 D CB 0.429 41.477 40.800 0.413 0.000 0.943 56 D HN 0.066 nan 8.370 nan 0.000 0.515 57 K N 0.787 121.366 120.400 0.298 0.000 2.270 57 K HA 0.257 4.577 4.320 0.000 0.000 0.276 57 K C -0.491 176.097 176.600 -0.019 0.000 1.023 57 K CA -0.134 56.014 56.287 -0.233 0.000 0.955 57 K CB 0.507 32.799 32.500 -0.346 0.000 0.975 57 K HN -0.153 nan 8.250 nan 0.000 0.471 58 F N -0.424 119.390 119.950 -0.228 0.000 2.692 58 F HA 0.415 4.942 4.527 0.000 0.000 0.320 58 F C -1.007 174.732 175.800 -0.102 0.000 1.123 58 F CA -1.480 56.457 58.000 -0.105 0.000 0.961 58 F CB 0.572 39.548 39.000 -0.040 0.000 1.383 58 F HN 0.276 nan 8.300 nan 0.000 0.483 59 D N 1.267 121.771 120.400 0.174 0.000 2.351 59 D HA 0.392 5.032 4.640 0.000 0.000 0.251 59 D C -0.807 175.596 176.300 0.172 0.000 1.137 59 D CA 0.396 54.450 54.000 0.091 0.000 0.879 59 D CB 1.520 42.393 40.800 0.123 0.000 1.181 59 D HN 0.665 nan 8.370 nan 0.000 0.448 60 S N 1.458 117.196 115.700 0.063 0.000 2.677 60 S HA 0.129 4.599 4.470 0.000 0.000 0.283 60 S C 0.010 174.698 174.600 0.147 0.000 1.159 60 S CA -0.695 57.566 58.200 0.101 0.000 1.001 60 S CB 0.956 64.122 63.200 -0.056 0.000 1.032 60 S HN 0.283 nan 8.310 nan 0.000 0.487 61 Q N 2.257 122.153 119.800 0.161 0.000 2.344 61 Q HA 0.039 4.379 4.340 0.000 0.000 0.212 61 Q C 1.564 177.639 176.000 0.125 0.000 0.943 61 Q CA 0.307 56.238 55.803 0.214 0.000 0.955 61 Q CB -0.541 28.300 28.738 0.172 0.000 1.000 61 Q HN 0.862 nan 8.270 nan 0.000 0.488 62 C N -3.166 116.089 119.300 -0.075 0.000 2.563 62 C HA 0.434 4.895 4.460 0.000 0.000 0.268 62 C C 1.575 175.978 174.990 -0.978 0.000 1.365 62 C CA 0.325 59.191 59.018 -0.253 0.000 1.754 62 C CB -0.524 27.220 27.740 0.005 0.000 1.932 62 C HN 0.605 nan 8.230 nan 0.000 0.536 63 G N -1.487 106.517 108.800 -1.326 0.000 2.141 63 G HA2 -0.167 3.793 3.960 0.000 0.000 0.231 63 G HA3 -0.167 3.793 3.960 0.000 0.000 0.231 63 G C -0.356 173.810 174.900 -1.224 0.000 0.984 63 G CA 0.217 43.975 45.100 -2.235 0.000 0.660 63 G HN 0.618 nan 8.290 nan 0.000 0.525 64 W N 0.424 121.555 121.300 -0.281 0.000 3.097 64 W HA 0.411 5.071 4.660 0.000 0.000 0.335 64 W C -2.268 174.190 176.519 -0.101 0.000 1.114 64 W CA -2.311 54.974 57.345 -0.100 0.000 1.231 64 W CB 1.530 30.926 29.460 -0.106 0.000 1.388 64 W HN -0.036 nan 8.180 nan 0.000 0.485 65 P HA -0.086 nan 4.420 nan 0.000 0.261 65 P C -0.168 176.894 177.300 -0.398 0.000 1.165 65 P CA 0.950 63.926 63.100 -0.206 0.000 0.759 65 P CB 0.770 32.388 31.700 -0.136 0.000 0.772 66 S N 2.828 118.009 115.700 -0.865 0.000 2.594 66 S HA 0.637 5.107 4.470 0.000 0.000 0.296 66 S C -0.564 173.265 174.600 -1.285 0.000 1.124 66 S CA -0.338 57.336 58.200 -0.878 0.000 1.011 66 S CB 0.501 63.213 63.200 -0.813 0.000 1.016 66 S HN 0.220 nan 8.310 nan 0.000 0.485 67 F N 0.699 120.513 119.950 -0.227 0.000 2.556 67 F HA 0.486 5.013 4.527 0.000 0.000 0.327 67 F C 1.830 177.956 175.800 0.543 0.000 1.059 67 F CA -1.055 57.012 58.000 0.111 0.000 0.953 67 F CB 1.168 40.084 39.000 -0.141 0.000 1.227 67 F HN 0.588 nan 8.300 nan 0.000 0.478 68 T N -2.211 112.732 114.554 0.648 0.000 3.057 68 T HA 0.215 4.565 4.350 0.000 0.000 0.254 68 T C -0.027 174.870 174.700 0.328 0.000 1.094 68 T CA 0.350 62.715 62.100 0.442 0.000 1.088 68 T CB -0.385 68.600 68.868 0.194 0.000 0.934 68 T HN 0.695 nan 8.240 nan 0.000 0.497 69 K N -0.137 120.367 120.400 0.174 0.000 2.610 69 K HA 0.548 4.869 4.320 0.000 0.000 0.278 69 K C -3.548 172.947 176.600 -0.175 0.000 0.964 69 K CA -1.744 54.456 56.287 -0.146 0.000 0.859 69 K CB 1.141 33.643 32.500 0.002 0.000 1.434 69 K HN -0.161 nan 8.250 nan 0.000 0.410 70 P HA 0.391 nan 4.420 nan 0.000 0.310 70 P C -0.421 176.629 177.300 -0.417 0.000 1.309 70 P CA -0.876 61.836 63.100 -0.645 0.000 0.769 70 P CB 0.716 31.982 31.700 -0.724 0.000 1.327 71 I N -3.219 117.059 120.570 -0.486 0.000 2.359 71 I HA 0.421 4.592 4.170 0.000 0.000 0.284 71 I C 0.166 176.178 176.117 -0.175 0.000 1.018 71 I CA -0.670 60.479 61.300 -0.250 0.000 1.173 71 I CB 0.605 38.475 38.000 -0.216 0.000 1.326 71 I HN 0.503 nan 8.210 nan 0.000 0.462 72 E N 3.722 123.862 120.200 -0.099 0.000 3.228 72 E HA -0.282 4.068 4.350 0.000 0.000 0.299 72 E C 0.088 176.645 176.600 -0.073 0.000 1.446 72 E CA 1.671 58.038 56.400 -0.055 0.000 1.835 72 E CB -0.530 29.167 29.700 -0.005 0.000 1.933 72 E HN 0.870 nan 8.360 nan 0.000 0.511 73 E N 0.542 120.712 120.200 -0.049 0.000 2.463 73 E HA 0.096 4.446 4.350 0.000 0.000 0.193 73 E C 0.875 177.438 176.600 -0.062 0.000 1.041 73 E CA 0.280 56.653 56.400 -0.045 0.000 0.879 73 E CB 0.180 29.867 29.700 -0.021 0.000 0.997 73 E HN 0.244 nan 8.360 nan 0.000 0.478 74 E N -0.069 120.071 120.200 -0.099 0.000 2.409 74 E HA -0.010 4.340 4.350 0.000 0.000 0.198 74 E C -0.259 176.264 176.600 -0.129 0.000 1.024 74 E CA 0.357 56.688 56.400 -0.114 0.000 0.861 74 E CB 0.358 29.962 29.700 -0.161 0.000 0.788 74 E HN -0.017 nan 8.360 nan 0.000 0.521 75 V N 1.146 120.974 119.914 -0.143 0.000 2.495 75 V HA 0.311 4.431 4.120 0.000 0.000 0.298 75 V C -0.199 175.881 176.094 -0.023 0.000 1.031 75 V CA -0.735 61.506 62.300 -0.098 0.000 0.871 75 V CB 1.912 33.638 31.823 -0.162 0.000 0.988 75 V HN -0.021 nan 8.190 nan 0.000 0.432 76 E N 2.647 122.850 120.200 0.005 0.000 2.277 76 E HA 0.631 4.981 4.350 0.000 0.000 0.266 76 E C -1.318 175.300 176.600 0.029 0.000 0.901 76 E CA -0.891 55.519 56.400 0.016 0.000 0.782 76 E CB 2.554 32.254 29.700 0.001 0.000 1.228 76 E HN 0.617 nan 8.360 nan 0.000 0.424 77 E N 1.357 121.572 120.200 0.025 0.000 2.222 77 E HA 0.441 4.792 4.350 0.000 0.000 0.272 77 E C -0.876 175.714 176.600 -0.016 0.000 0.982 77 E CA -0.605 55.795 56.400 -0.000 0.000 0.842 77 E CB 1.533 31.234 29.700 0.002 0.000 1.144 77 E HN 0.237 nan 8.360 nan 0.000 0.397 78 K N 2.125 122.504 120.400 -0.034 0.000 2.570 78 K HA 0.264 4.584 4.320 0.000 0.000 0.256 78 K C -1.608 174.975 176.600 -0.029 0.000 0.939 78 K CA -0.828 55.443 56.287 -0.027 0.000 0.833 78 K CB 1.068 33.554 32.500 -0.022 0.000 1.318 78 K HN 0.411 nan 8.250 nan 0.000 0.433 79 L N 3.460 124.671 121.223 -0.020 0.000 2.513 79 L HA 0.189 4.529 4.340 0.000 0.000 0.272 79 L C -0.558 176.308 176.870 -0.006 0.000 1.187 79 L CA 0.993 55.825 54.840 -0.014 0.000 0.895 79 L CB 0.570 42.622 42.059 -0.011 0.000 1.147 79 L HN 0.685 nan 8.230 nan 0.000 0.483 80 D N 2.195 122.602 120.400 0.011 0.000 2.441 80 D HA 0.121 4.761 4.640 0.000 0.000 0.287 80 D C 0.325 176.638 176.300 0.023 0.000 1.198 80 D CA -0.138 53.876 54.000 0.024 0.000 0.894 80 D CB 0.398 41.244 40.800 0.076 0.000 1.070 80 D HN 0.586 nan 8.370 nan 0.000 0.499 81 T N -0.389 114.166 114.554 0.002 0.000 3.609 81 T HA 0.168 4.518 4.350 0.000 0.000 0.245 81 T C 0.789 175.483 174.700 -0.010 0.000 0.980 81 T CA -0.350 61.751 62.100 0.001 0.000 0.940 81 T CB -0.756 68.109 68.868 -0.004 0.000 1.105 81 T HN 0.217 nan 8.240 nan 0.000 0.627 82 S N 0.234 115.922 115.700 -0.019 0.000 2.713 82 S HA 0.274 4.744 4.470 0.000 0.000 0.277 82 S C 0.371 174.971 174.600 -0.000 0.000 1.168 82 S CA -0.643 57.508 58.200 -0.080 0.000 0.994 82 S CB 0.196 63.282 63.200 -0.189 0.000 1.054 82 S HN 0.528 nan 8.310 nan 0.000 0.555 83 H N -0.091 118.971 119.070 -0.013 0.000 2.781 83 H HA -0.186 4.370 4.556 0.000 0.000 0.301 83 H C 1.271 176.592 175.328 -0.011 0.000 1.124 83 H CA 1.224 57.264 56.048 -0.013 0.000 1.154 83 H CB -1.860 27.890 29.762 -0.020 0.000 1.355 83 H HN 1.668 nan 8.280 nan 0.000 0.385 84 G N -0.095 108.753 108.800 0.081 0.000 2.221 84 G HA2 -0.281 3.679 3.960 0.000 0.000 0.265 84 G HA3 -0.281 3.679 3.960 0.000 0.000 0.265 84 G C 0.312 175.237 174.900 0.042 0.000 1.041 84 G CA 0.854 45.984 45.100 0.050 0.000 0.807 84 G HN 0.768 nan 8.290 nan 0.000 0.502 85 M N -1.712 117.914 119.600 0.043 0.000 2.682 85 M HA 0.755 5.235 4.480 0.000 0.000 0.272 85 M C -0.399 175.917 176.300 0.026 0.000 1.232 85 M CA -1.497 53.823 55.300 0.032 0.000 0.849 85 M CB 1.748 34.367 32.600 0.032 0.000 1.695 85 M HN 0.496 nan 8.290 nan 0.000 0.481 86 I N -0.058 120.524 120.570 0.021 0.000 2.330 86 I HA 0.699 4.869 4.170 0.000 0.000 0.286 86 I C -0.873 175.253 176.117 0.014 0.000 1.025 86 I CA -0.359 60.950 61.300 0.015 0.000 1.197 86 I CB 1.012 39.018 38.000 0.010 0.000 1.358 86 I HN 0.777 nan 8.210 nan 0.000 0.467 87 R N 3.138 123.647 120.500 0.015 0.000 2.960 87 R HA 0.716 5.056 4.340 0.000 0.000 0.249 87 R C -0.740 175.558 176.300 -0.003 0.000 1.192 87 R CA -0.897 55.205 56.100 0.002 0.000 1.035 87 R CB 2.260 32.564 30.300 0.006 0.000 1.234 87 R HN 0.589 nan 8.270 nan 0.000 0.493 88 T N 0.850 115.373 114.554 -0.052 0.000 2.934 88 T HA 0.176 4.526 4.350 0.000 0.000 0.328 88 T C -0.834 173.802 174.700 -0.107 0.000 1.068 88 T CA -0.594 61.453 62.100 -0.089 0.000 1.018 88 T CB 0.860 69.633 68.868 -0.157 0.000 1.009 88 T HN 0.433 nan 8.240 nan 0.000 0.471 89 E N 2.640 122.794 120.200 -0.077 0.000 2.374 89 E HA 0.414 4.764 4.350 0.000 0.000 0.260 89 E C -0.928 175.552 176.600 -0.201 0.000 1.101 89 E CA -0.512 55.737 56.400 -0.251 0.000 0.907 89 E CB 0.732 30.340 29.700 -0.152 0.000 1.014 89 E HN 0.302 nan 8.360 nan 0.000 0.427 90 V N 3.911 123.682 119.914 -0.239 0.000 2.483 90 V HA 0.507 4.627 4.120 0.000 0.000 0.297 90 V C -0.310 175.731 176.094 -0.089 0.000 1.027 90 V CA -0.773 61.466 62.300 -0.102 0.000 0.855 90 V CB 1.441 33.249 31.823 -0.024 0.000 0.995 90 V HN 0.684 nan 8.190 nan 0.000 0.424 91 R N 1.855 122.337 120.500 -0.030 0.000 2.837 91 R HA 0.704 5.044 4.340 0.000 0.000 0.271 91 R C -0.335 175.957 176.300 -0.013 0.000 0.993 91 R CA -0.715 55.373 56.100 -0.020 0.000 0.931 91 R CB 2.288 32.589 30.300 0.001 0.000 1.206 91 R HN 0.800 nan 8.270 nan 0.000 0.474 92 S N 0.331 116.022 115.700 -0.015 0.000 2.565 92 S HA 0.175 4.645 4.470 0.000 0.000 0.274 92 S C 0.893 175.485 174.600 -0.013 0.000 1.309 92 S CA -0.733 57.453 58.200 -0.023 0.000 1.043 92 S CB 2.028 65.216 63.200 -0.020 0.000 0.939 92 S HN 0.728 nan 8.310 nan 0.000 0.504 93 R N 1.743 122.230 120.500 -0.021 0.000 2.062 93 R HA -0.054 4.286 4.340 0.000 0.000 0.231 93 R C 2.080 178.382 176.300 0.005 0.000 1.136 93 R CA 2.328 58.422 56.100 -0.010 0.000 0.948 93 R CB -1.087 29.203 30.300 -0.017 0.000 0.845 93 R HN 0.838 nan 8.270 nan 0.000 0.430 94 T N -0.058 114.501 114.554 0.009 0.000 2.643 94 T HA 0.003 4.353 4.350 0.000 0.000 0.256 94 T C 1.766 176.498 174.700 0.054 0.000 1.061 94 T CA 1.278 63.398 62.100 0.034 0.000 1.163 94 T CB -0.530 68.362 68.868 0.039 0.000 0.865 94 T HN 0.414 nan 8.240 nan 0.000 0.407 95 A N 0.844 123.700 122.820 0.060 0.000 2.015 95 A HA 0.051 4.371 4.320 0.000 0.000 0.219 95 A C 1.082 178.695 177.584 0.049 0.000 1.163 95 A CA 1.483 53.569 52.037 0.081 0.000 0.646 95 A CB -0.694 18.358 19.000 0.086 0.000 0.806 95 A HN 0.657 nan 8.150 nan 0.000 0.448 96 D N -0.582 119.835 120.400 0.028 0.000 2.760 96 D HA -0.127 4.513 4.640 0.000 0.000 0.244 96 D C -0.120 176.190 176.300 0.016 0.000 1.123 96 D CA 0.824 54.834 54.000 0.017 0.000 0.719 96 D CB -1.552 39.256 40.800 0.015 0.000 1.045 96 D HN 0.576 nan 8.370 nan 0.000 0.426 97 S N 0.467 116.178 115.700 0.017 0.000 2.537 97 S HA 0.498 4.968 4.470 0.000 0.000 0.301 97 S C -0.089 174.528 174.600 0.029 0.000 1.092 97 S CA -1.023 57.189 58.200 0.021 0.000 1.048 97 S CB 1.580 64.793 63.200 0.020 0.000 1.053 97 S HN 0.422 nan 8.310 nan 0.000 0.501 98 H N 2.056 121.094 119.070 -0.053 0.000 3.026 98 H HA 0.292 4.848 4.556 0.000 0.000 0.289 98 H C 0.334 175.631 175.328 -0.052 0.000 1.022 98 H CA -0.160 55.846 56.048 -0.070 0.000 1.477 98 H CB -0.000 29.715 29.762 -0.078 0.000 1.510 98 H HN 0.660 nan 8.280 nan 0.000 0.535 99 L N 3.865 124.787 121.223 -0.501 0.000 2.185 99 L HA 0.331 4.671 4.340 0.000 0.000 0.198 99 L C 1.557 178.039 176.870 -0.646 0.000 1.079 99 L CA 0.801 55.405 54.840 -0.394 0.000 0.780 99 L CB -0.288 41.695 42.059 -0.126 0.000 0.955 99 L HN 0.862 nan 8.230 nan 0.000 0.462 100 G N -2.409 105.933 108.800 -0.763 0.000 2.601 100 G HA2 0.179 4.139 3.960 0.000 0.000 0.080 100 G HA3 0.179 4.139 3.960 0.000 0.000 0.080 100 G C -1.566 172.938 174.900 -0.660 0.000 1.046 100 G CA -0.622 44.146 45.100 -0.553 0.000 1.143 100 G HN 0.237 nan 8.290 nan 0.000 0.507 101 H N -1.520 117.452 119.070 -0.163 0.000 3.016 101 H HA 0.634 5.190 4.556 0.000 0.000 0.362 101 H C -0.739 174.212 175.328 -0.628 0.000 1.233 101 H CA -0.455 55.365 56.048 -0.379 0.000 1.124 101 H CB 2.186 31.663 29.762 -0.475 0.000 1.850 101 H HN 0.515 nan 8.280 nan 0.000 0.549 102 V N 1.137 120.607 119.914 -0.740 0.000 2.417 102 V HA 0.533 4.653 4.120 0.000 0.000 0.291 102 V C -0.772 174.784 176.094 -0.896 0.000 1.024 102 V CA -0.753 61.071 62.300 -0.793 0.000 0.861 102 V CB 0.382 31.718 31.823 -0.812 0.000 0.985 102 V HN 0.464 nan 8.190 nan 0.000 0.436 103 F N 1.567 121.461 119.950 -0.092 0.000 2.538 103 F HA 0.521 5.048 4.527 0.000 0.000 0.325 103 F C 0.948 176.743 175.800 -0.009 0.000 1.066 103 F CA -0.893 57.090 58.000 -0.028 0.000 0.946 103 F CB 1.697 40.701 39.000 0.006 0.000 1.199 103 F HN 0.350 nan 8.300 nan 0.000 0.473 104 N N 1.994 120.785 118.700 0.152 0.000 2.994 104 N HA 0.047 4.787 4.740 0.000 0.000 0.306 104 N C -0.379 175.197 175.510 0.110 0.000 1.348 104 N CA 0.252 53.361 53.050 0.100 0.000 1.109 104 N CB -0.039 38.482 38.487 0.057 0.000 1.415 104 N HN 0.668 nan 8.380 nan 0.000 0.529 105 D N -2.045 118.442 120.400 0.145 0.000 2.582 105 D HA 0.067 4.707 4.640 0.000 0.000 0.246 105 D C 0.766 177.124 176.300 0.096 0.000 1.334 105 D CA -0.414 53.649 54.000 0.105 0.000 0.805 105 D CB -0.306 40.553 40.800 0.099 0.000 1.087 105 D HN 0.047 nan 8.370 nan 0.000 0.499 106 G N 1.298 110.161 108.800 0.105 0.000 2.651 106 G HA2 0.304 4.264 3.960 0.000 0.000 0.260 106 G HA3 0.304 4.264 3.960 0.000 0.000 0.260 106 G C -1.711 173.122 174.900 -0.111 0.000 1.216 106 G CA -0.990 44.129 45.100 0.032 0.000 0.913 106 G HN -0.087 nan 8.290 nan 0.000 0.535 107 P HA 0.152 nan 4.420 nan 0.000 0.251 107 P C 1.080 178.275 177.300 -0.175 0.000 1.251 107 P CA 1.214 64.134 63.100 -0.299 0.000 0.763 107 P CB -0.188 31.184 31.700 -0.547 0.000 1.067 108 G N 1.071 109.805 108.800 -0.110 0.000 2.750 108 G HA2 -0.189 3.771 3.960 0.000 0.000 0.228 108 G HA3 -0.189 3.771 3.960 0.000 0.000 0.228 108 G C -1.725 173.151 174.900 -0.040 0.000 1.367 108 G CA -0.177 44.897 45.100 -0.045 0.000 0.871 108 G HN 0.043 nan 8.290 nan 0.000 0.560 109 P HA -0.046 nan 4.420 nan 0.000 0.229 109 P C 1.218 178.530 177.300 0.020 0.000 1.160 109 P CA 1.617 64.719 63.100 0.004 0.000 0.777 109 P CB -0.202 31.504 31.700 0.011 0.000 0.814 110 N N -0.186 118.536 118.700 0.037 0.000 2.416 110 N HA 0.029 4.770 4.740 0.000 0.000 0.177 110 N C 1.548 177.093 175.510 0.058 0.000 1.036 110 N CA 1.198 54.283 53.050 0.058 0.000 0.901 110 N CB -1.372 37.171 38.487 0.094 0.000 0.976 110 N HN 0.169 nan 8.380 nan 0.000 0.444 111 G N -0.468 108.357 108.800 0.042 0.000 2.148 111 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 111 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 111 G C -0.388 174.561 174.900 0.082 0.000 0.981 111 G CA 0.400 45.523 45.100 0.038 0.000 0.670 111 G HN 0.346 nan 8.290 nan 0.000 0.528 112 L N -0.072 121.230 121.223 0.132 0.000 2.312 112 L HA 0.590 4.930 4.340 0.000 0.000 0.281 112 L C 0.921 177.972 176.870 0.302 0.000 1.070 112 L CA -0.764 54.192 54.840 0.194 0.000 0.805 112 L CB 1.458 43.686 42.059 0.282 0.000 1.174 112 L HN 0.214 nan 8.230 nan 0.000 0.434 113 R N 2.654 123.338 120.500 0.307 0.000 2.320 113 R HA 0.298 4.638 4.340 0.000 0.000 0.319 113 R C -1.553 174.985 176.300 0.396 0.000 0.969 113 R CA -0.618 55.772 56.100 0.483 0.000 0.857 113 R CB 0.623 31.214 30.300 0.485 0.000 1.160 113 R HN 0.382 nan 8.270 nan 0.000 0.491 114 Y N 3.496 123.979 120.300 0.306 0.000 2.504 114 Y HA 0.155 4.705 4.550 0.000 0.000 0.351 114 Y C 0.316 176.301 175.900 0.141 0.000 0.988 114 Y CA -0.372 57.845 58.100 0.194 0.000 1.239 114 Y CB 0.965 39.540 38.460 0.192 0.000 1.128 114 Y HN 0.498 nan 8.280 nan 0.000 0.525 115 C N 7.273 126.723 119.300 0.251 0.000 2.200 115 C HA 0.628 5.088 4.460 0.000 0.000 0.328 115 C C -0.201 174.819 174.990 0.049 0.000 1.148 115 C CA -0.793 58.337 59.018 0.187 0.000 1.624 115 C CB -2.376 25.556 27.740 0.321 0.000 2.167 115 C HN 0.612 nan 8.230 nan 0.000 0.484 116 I N 5.795 126.381 120.570 0.027 0.000 2.607 116 I HA 0.401 4.571 4.170 0.000 0.000 0.305 116 I C 0.305 176.437 176.117 0.025 0.000 0.995 116 I CA -0.087 61.195 61.300 -0.029 0.000 1.148 116 I CB 1.078 39.029 38.000 -0.082 0.000 1.323 116 I HN 0.535 nan 8.210 nan 0.000 0.461 117 N N 2.833 121.528 118.700 -0.008 0.000 2.458 117 N HA 0.131 4.871 4.740 0.000 0.000 0.270 117 N C 0.696 176.312 175.510 0.177 0.000 1.102 117 N CA -0.019 53.097 53.050 0.108 0.000 0.967 117 N CB 1.472 39.992 38.487 0.055 0.000 1.078 117 N HN 0.531 nan 8.380 nan 0.000 0.471 118 S N 1.808 117.677 115.700 0.282 0.000 2.400 118 S HA -0.185 4.285 4.470 0.000 0.000 0.232 118 S C 1.928 176.712 174.600 0.307 0.000 1.025 118 S CA 1.187 59.618 58.200 0.384 0.000 0.993 118 S CB -0.046 63.383 63.200 0.382 0.000 0.808 118 S HN 0.760 nan 8.310 nan 0.000 0.478 119 A N 0.890 123.841 122.820 0.219 0.000 2.084 119 A HA 0.123 4.443 4.320 0.000 0.000 0.221 119 A C 1.873 179.546 177.584 0.148 0.000 1.161 119 A CA 1.546 53.687 52.037 0.173 0.000 0.653 119 A CB -0.501 18.590 19.000 0.152 0.000 0.802 119 A HN 0.535 nan 8.150 nan 0.000 0.457 120 A N -1.228 121.668 122.820 0.128 0.000 2.535 120 A HA 0.625 4.946 4.320 0.000 0.000 0.273 120 A C 0.272 177.915 177.584 0.099 0.000 1.267 120 A CA -0.283 51.808 52.037 0.091 0.000 0.940 120 A CB -0.009 19.012 19.000 0.035 0.000 1.101 120 A HN 0.338 nan 8.150 nan 0.000 0.521 121 L N -0.912 120.402 121.223 0.151 0.000 2.333 121 L HA 0.650 4.990 4.340 0.000 0.000 0.263 121 L C -0.055 176.916 176.870 0.167 0.000 1.014 121 L CA -0.964 53.954 54.840 0.130 0.000 0.820 121 L CB 2.217 44.332 42.059 0.094 0.000 1.352 121 L HN 0.264 nan 8.230 nan 0.000 0.421 122 R N 1.301 121.843 120.500 0.070 0.000 2.500 122 R HA 0.383 4.723 4.340 0.000 0.000 0.299 122 R C -1.493 174.758 176.300 -0.081 0.000 1.038 122 R CA -0.514 55.624 56.100 0.064 0.000 0.903 122 R CB 1.295 31.601 30.300 0.011 0.000 1.177 122 R HN 0.435 nan 8.270 nan 0.000 0.455 123 F N 5.045 124.851 119.950 -0.240 0.000 2.399 123 F HA 0.468 4.995 4.527 0.000 0.000 0.342 123 F C -0.905 174.699 175.800 -0.327 0.000 1.106 123 F CA -0.147 57.551 58.000 -0.504 0.000 1.196 123 F CB 1.162 39.808 39.000 -0.591 0.000 1.163 123 F HN 0.152 nan 8.300 nan 0.000 0.547 124 V N 7.215 126.256 119.914 -1.456 0.000 2.482 124 V HA 0.348 4.468 4.120 0.000 0.000 0.295 124 V C -2.319 172.935 176.094 -1.399 0.000 1.026 124 V CA -1.755 59.883 62.300 -1.104 0.000 0.856 124 V CB 1.371 32.698 31.823 -0.826 0.000 1.001 124 V HN 0.662 nan 8.190 nan 0.000 0.424 125 P HA 0.113 nan 4.420 nan 0.000 0.271 125 P C 0.513 177.521 177.300 -0.487 0.000 1.218 125 P CA -0.240 62.539 63.100 -0.536 0.000 0.780 125 P CB 1.480 33.111 31.700 -0.115 0.000 0.901 126 K N 2.586 122.751 120.400 -0.392 0.000 2.218 126 K HA -0.197 4.123 4.320 0.000 0.000 0.205 126 K C 1.626 178.076 176.600 -0.249 0.000 1.046 126 K CA 1.323 57.329 56.287 -0.468 0.000 0.933 126 K CB -0.324 31.830 32.500 -0.577 0.000 0.728 126 K HN 0.621 nan 8.250 nan 0.000 0.454 127 H N -0.987 117.972 119.070 -0.185 0.000 2.547 127 H HA 0.116 4.672 4.556 0.000 0.000 0.274 127 H C 0.248 175.520 175.328 -0.092 0.000 1.024 127 H CA 0.318 56.300 56.048 -0.110 0.000 1.155 127 H CB 0.322 30.042 29.762 -0.069 0.000 1.344 127 H HN 0.175 nan 8.280 nan 0.000 0.598 128 K N 0.270 120.403 120.400 -0.444 0.000 2.554 128 K HA 0.187 4.507 4.320 0.000 0.000 0.211 128 K C 1.768 178.249 176.600 -0.198 0.000 1.226 128 K CA -0.138 55.941 56.287 -0.347 0.000 1.025 128 K CB 0.821 33.041 32.500 -0.468 0.000 1.021 128 K HN 0.106 nan 8.250 nan 0.000 0.600 129 L N 1.378 122.482 121.223 -0.198 0.000 2.013 129 L HA -0.231 4.109 4.340 0.000 0.000 0.212 129 L C 2.545 179.453 176.870 0.063 0.000 1.073 129 L CA 1.448 56.245 54.840 -0.072 0.000 0.753 129 L CB -0.377 41.630 42.059 -0.087 0.000 0.890 129 L HN 0.110 nan 8.230 nan 0.000 0.432 130 K N 0.953 121.364 120.400 0.019 0.000 1.967 130 K HA -0.195 4.125 4.320 0.000 0.000 0.212 130 K C 1.897 178.511 176.600 0.023 0.000 1.044 130 K CA 2.122 58.430 56.287 0.035 0.000 0.942 130 K CB -0.411 32.101 32.500 0.021 0.000 0.726 130 K HN 0.536 nan 8.250 nan 0.000 0.440 131 E N 0.386 120.587 120.200 0.002 0.000 2.333 131 E HA -0.189 4.161 4.350 0.000 0.000 0.200 131 E C 1.077 177.679 176.600 0.003 0.000 1.010 131 E CA 1.167 57.565 56.400 -0.003 0.000 0.841 131 E CB -0.011 29.681 29.700 -0.014 0.000 0.757 131 E HN 0.252 nan 8.360 nan 0.000 0.508 132 E N -0.175 120.046 120.200 0.035 0.000 2.415 132 E HA 0.088 4.438 4.350 0.000 0.000 0.197 132 E C 1.356 177.971 176.600 0.025 0.000 1.007 132 E CA 0.718 57.168 56.400 0.083 0.000 0.890 132 E CB 1.080 30.887 29.700 0.180 0.000 0.891 132 E HN 0.478 nan 8.360 nan 0.000 0.496 133 G N 1.007 109.803 108.800 -0.007 0.000 2.168 133 G HA2 -0.243 3.717 3.960 0.000 0.000 0.197 133 G HA3 -0.243 3.717 3.960 0.000 0.000 0.197 133 G C -0.015 174.746 174.900 -0.231 0.000 0.997 133 G CA -0.198 44.805 45.100 -0.162 0.000 0.658 133 G HN 0.212 nan 8.290 nan 0.000 0.513 134 Y N 0.765 121.086 120.300 0.035 0.000 2.833 134 Y HA 0.435 4.985 4.550 0.000 0.000 0.339 134 Y C 1.620 177.611 175.900 0.150 0.000 1.032 134 Y CA 0.097 58.287 58.100 0.150 0.000 1.450 134 Y CB 0.294 38.790 38.460 0.060 0.000 1.296 134 Y HN 0.464 nan 8.280 nan 0.000 0.535 135 E N 0.759 121.061 120.200 0.169 0.000 2.072 135 E HA -0.174 4.176 4.350 0.000 0.000 0.191 135 E C 1.873 178.538 176.600 0.108 0.000 0.985 135 E CA 1.568 58.039 56.400 0.119 0.000 0.801 135 E CB 0.136 29.872 29.700 0.060 0.000 0.750 135 E HN 0.447 nan 8.360 nan 0.000 0.452 136 S N -0.930 114.792 115.700 0.036 0.000 2.584 136 S HA -0.117 4.353 4.470 0.000 0.000 0.240 136 S C 1.010 175.495 174.600 -0.193 0.000 0.975 136 S CA 0.544 58.709 58.200 -0.057 0.000 0.949 136 S CB -0.276 62.807 63.200 -0.194 0.000 0.761 136 S HN 0.373 nan 8.310 nan 0.000 0.536 137 Y N -0.430 119.865 120.300 -0.009 0.000 2.535 137 Y HA 0.411 4.961 4.550 0.000 0.000 0.264 137 Y C 1.792 177.567 175.900 -0.209 0.000 1.087 137 Y CA -0.624 57.352 58.100 -0.205 0.000 1.285 137 Y CB -0.315 38.142 38.460 -0.004 0.000 1.200 137 Y HN 0.245 nan 8.280 nan 0.000 0.514 138 L N 1.040 122.395 121.223 0.221 0.000 2.137 138 L HA -0.272 4.068 4.340 0.000 0.000 0.213 138 L C 2.262 179.329 176.870 0.329 0.000 1.085 138 L CA 2.292 57.353 54.840 0.370 0.000 0.760 138 L CB -0.957 41.228 42.059 0.210 0.000 0.893 138 L HN 0.533 nan 8.230 nan 0.000 0.434 139 H N -2.010 117.168 119.070 0.179 0.000 2.568 139 H HA -0.049 4.507 4.556 0.000 0.000 0.281 139 H C 1.044 176.360 175.328 -0.020 0.000 1.028 139 H CA 0.801 56.896 56.048 0.079 0.000 1.199 139 H CB -0.932 28.840 29.762 0.016 0.000 1.352 139 H HN 0.426 nan 8.280 nan 0.000 0.605 140 L N 0.580 121.571 121.223 -0.387 0.000 3.001 140 L HA 0.288 4.628 4.340 0.000 0.000 0.234 140 L C -0.902 175.337 176.870 -1.052 0.000 1.321 140 L CA -0.323 54.147 54.840 -0.617 0.000 1.138 140 L CB -0.345 41.252 42.059 -0.771 0.000 1.503 140 L HN 0.147 nan 8.230 nan 0.000 0.487 141 F N 0.000 119.984 119.950 0.056 0.000 2.286 141 F HA 0.000 4.527 4.527 0.000 0.000 0.279 141 F CA 0.000 58.033 58.000 0.055 0.000 1.383 141 F CB 0.000 39.025 39.000 0.042 0.000 1.145 141 F HN 0.000 nan 8.300 nan 0.000 0.574