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 1s5u_1_H DATA FIRST_RESID 3 DATA SEQUENCE TTLFRWPVRV YYEDTDAGGV VYHASYVAFY ERARTEMLRH HHFSQQALMA DATA SEQUENCE ERVAFVVRKM TVEYYAPARL DDMLEIQTEI TSMRGTSLVF TQRIVNAENT DATA SEQUENCE LLNEAEVLVV CVDPLKMKPR ALPKSIVAEF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.785 174.700 0.141 0.000 1.109 3 T CA 0.000 62.172 62.100 0.119 0.000 1.349 3 T CB 0.000 68.935 68.868 0.112 0.000 0.612 4 T N 2.739 117.414 114.554 0.202 0.000 2.916 4 T HA 0.538 4.888 4.350 -0.000 0.000 0.303 4 T C 0.248 175.079 174.700 0.218 0.000 1.025 4 T CA -0.636 61.578 62.100 0.191 0.000 1.142 4 T CB 0.558 69.552 68.868 0.211 0.000 0.947 4 T HN 0.502 nan 8.240 nan 0.000 0.544 5 L N 3.642 124.961 121.223 0.161 0.000 2.540 5 L HA 0.385 4.725 4.340 -0.000 0.000 0.276 5 L C -0.392 176.606 176.870 0.214 0.000 1.212 5 L CA -0.028 54.911 54.840 0.164 0.000 0.893 5 L CB -0.323 41.795 42.059 0.098 0.000 1.138 5 L HN 0.731 nan 8.230 nan 0.000 0.491 6 F N 5.620 125.633 119.950 0.104 0.000 2.427 6 F HA 0.561 5.088 4.527 0.000 0.000 0.346 6 F C -0.071 175.786 175.800 0.095 0.000 1.120 6 F CA -0.582 57.462 58.000 0.073 0.000 1.033 6 F CB 0.642 39.710 39.000 0.114 0.000 1.126 6 F HN 0.474 nan 8.300 nan 0.000 0.462 7 R N 5.721 125.810 120.500 -0.685 0.000 2.393 7 R HA 0.288 4.628 4.340 -0.000 0.000 0.310 7 R C -1.451 174.500 176.300 -0.581 0.000 0.968 7 R CA -0.683 55.146 56.100 -0.452 0.000 0.867 7 R CB 1.755 31.893 30.300 -0.270 0.000 1.124 7 R HN 0.777 nan 8.270 nan 0.000 0.450 8 W N 6.276 127.319 121.300 -0.428 0.000 2.715 8 W HA 0.332 4.992 4.660 0.000 0.000 0.331 8 W C -2.819 173.599 176.519 -0.170 0.000 1.031 8 W CA -2.280 54.902 57.345 -0.272 0.000 1.237 8 W CB 2.185 31.610 29.460 -0.059 0.000 1.378 8 W HN 0.417 nan 8.180 nan 0.000 0.454 9 P HA 0.271 nan 4.420 nan 0.000 0.279 9 P C -1.187 175.646 177.300 -0.779 0.000 1.239 9 P CA 0.000 62.697 63.100 -0.671 0.000 0.789 9 P CB 2.554 33.907 31.700 -0.579 0.000 0.933 10 V N 3.635 123.249 119.914 -0.500 0.000 2.612 10 V HA 0.345 4.465 4.120 -0.000 0.000 0.301 10 V C 0.197 176.026 176.094 -0.442 0.000 1.059 10 V CA -0.745 61.260 62.300 -0.491 0.000 0.886 10 V CB 1.959 33.372 31.823 -0.683 0.000 1.007 10 V HN 0.528 nan 8.190 nan 0.000 0.426 11 R N 3.537 123.803 120.500 -0.389 0.000 2.349 11 R HA 0.641 4.981 4.340 -0.000 0.000 0.299 11 R C -1.004 174.933 176.300 -0.606 0.000 1.027 11 R CA -0.213 55.600 56.100 -0.478 0.000 0.958 11 R CB 1.519 31.506 30.300 -0.521 0.000 1.047 11 R HN 0.488 nan 8.270 nan 0.000 0.468 12 V N 6.324 125.935 119.914 -0.505 0.000 2.432 12 V HA 0.282 4.402 4.120 -0.000 0.000 0.271 12 V C -0.539 175.266 176.094 -0.482 0.000 1.046 12 V CA -0.129 61.983 62.300 -0.313 0.000 0.945 12 V CB 0.283 32.026 31.823 -0.133 0.000 0.992 12 V HN 0.644 nan 8.190 nan 0.000 0.471 13 Y N 2.618 122.920 120.300 0.003 0.000 2.602 13 Y HA 0.408 4.958 4.550 0.000 0.000 0.330 13 Y C 0.852 176.746 175.900 -0.009 0.000 1.114 13 Y CA -0.843 57.247 58.100 -0.017 0.000 1.182 13 Y CB 0.625 39.112 38.460 0.045 0.000 1.305 13 Y HN 0.461 nan 8.280 nan 0.000 0.502 14 Y N 0.750 121.170 120.300 0.199 0.000 2.193 14 Y HA -0.281 4.269 4.550 -0.000 0.000 0.285 14 Y C 2.303 178.251 175.900 0.079 0.000 1.166 14 Y CA 2.079 60.239 58.100 0.100 0.000 1.181 14 Y CB -0.263 38.240 38.460 0.072 0.000 0.976 14 Y HN 0.713 nan 8.280 nan 0.000 0.520 15 E N -0.682 119.673 120.200 0.259 0.000 2.267 15 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 15 E C 0.874 177.539 176.600 0.109 0.000 0.998 15 E CA 1.611 58.101 56.400 0.149 0.000 0.830 15 E CB -0.286 29.491 29.700 0.129 0.000 0.751 15 E HN 0.482 nan 8.360 nan 0.000 0.491 16 D N 1.346 121.829 120.400 0.139 0.000 2.346 16 D HA -0.023 4.617 4.640 -0.000 0.000 0.206 16 D C 0.974 177.285 176.300 0.018 0.000 1.001 16 D CA 1.086 55.128 54.000 0.070 0.000 0.871 16 D CB 0.311 41.213 40.800 0.171 0.000 0.943 16 D HN 0.319 nan 8.370 nan 0.000 0.518 17 T N -0.163 114.421 114.554 0.051 0.000 2.881 17 T HA 0.423 4.773 4.350 -0.000 0.000 0.278 17 T C -0.219 174.512 174.700 0.051 0.000 0.982 17 T CA -0.811 61.317 62.100 0.047 0.000 0.989 17 T CB 2.185 71.083 68.868 0.049 0.000 1.058 17 T HN -0.060 nan 8.240 nan 0.000 0.529 18 D N -0.764 119.673 120.400 0.062 0.000 2.614 18 D HA 0.569 5.209 4.640 -0.000 0.000 0.264 18 D C 1.240 177.570 176.300 0.050 0.000 1.092 18 D CA -0.593 53.427 54.000 0.033 0.000 1.071 18 D CB 0.711 41.544 40.800 0.055 0.000 1.443 18 D HN 0.599 nan 8.370 nan 0.000 0.528 19 A N -0.376 122.462 122.820 0.031 0.000 2.076 19 A HA 0.077 4.397 4.320 -0.000 0.000 0.220 19 A C 1.939 179.549 177.584 0.043 0.000 1.160 19 A CA 1.780 53.837 52.037 0.034 0.000 0.653 19 A CB -1.476 17.534 19.000 0.018 0.000 0.801 19 A HN 0.675 nan 8.150 nan 0.000 0.455 20 G N -1.844 106.987 108.800 0.053 0.000 2.679 20 G HA2 0.307 4.267 3.960 -0.000 0.000 0.212 20 G HA3 0.307 4.267 3.960 -0.000 0.000 0.212 20 G C 1.230 176.160 174.900 0.050 0.000 1.137 20 G CA 0.579 45.709 45.100 0.050 0.000 0.787 20 G HN 1.652 nan 8.290 nan 0.000 0.534 21 G N -1.652 107.181 108.800 0.055 0.000 2.157 21 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.248 21 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.248 21 G C 0.328 175.254 174.900 0.044 0.000 0.979 21 G CA 0.822 45.952 45.100 0.050 0.000 0.650 21 G HN 1.584 nan 8.290 nan 0.000 0.529 22 V N -3.622 116.325 119.914 0.055 0.000 3.156 22 V HA 0.888 5.008 4.120 -0.000 0.000 0.311 22 V C 0.779 176.904 176.094 0.052 0.000 1.208 22 V CA -1.090 61.246 62.300 0.060 0.000 1.063 22 V CB 1.681 33.555 31.823 0.086 0.000 1.098 22 V HN 0.595 nan 8.190 nan 0.000 0.452 23 V N 1.550 121.481 119.914 0.029 0.000 2.585 23 V HA 0.112 4.232 4.120 -0.000 0.000 0.296 23 V C -0.009 176.038 176.094 -0.078 0.000 1.035 23 V CA 0.119 62.355 62.300 -0.108 0.000 1.084 23 V CB 0.304 31.900 31.823 -0.379 0.000 0.953 23 V HN 0.840 nan 8.190 nan 0.000 0.483 24 Y N 6.225 126.401 120.300 -0.206 0.000 2.610 24 Y HA 0.024 4.574 4.550 -0.000 0.000 0.332 24 Y C 1.907 177.701 175.900 -0.176 0.000 1.201 24 Y CA -0.407 57.612 58.100 -0.136 0.000 1.465 24 Y CB 0.355 38.725 38.460 -0.150 0.000 1.283 24 Y HN 0.834 nan 8.280 nan 0.000 0.563 25 H N 3.909 122.628 119.070 -0.585 0.000 2.457 25 H HA -0.154 4.402 4.556 0.000 0.000 0.297 25 H C 1.465 176.628 175.328 -0.275 0.000 1.092 25 H CA 1.502 57.322 56.048 -0.380 0.000 1.309 25 H CB -0.675 28.692 29.762 -0.658 0.000 1.382 25 H HN 0.662 nan 8.280 nan 0.000 0.535 26 A N 0.760 122.894 122.820 -1.144 0.000 2.119 26 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 26 A C 2.590 180.002 177.584 -0.287 0.000 1.152 26 A CA 0.882 52.569 52.037 -0.583 0.000 0.708 26 A CB -0.382 18.321 19.000 -0.494 0.000 0.805 26 A HN 0.461 nan 8.150 nan 0.000 0.460 27 S N -0.966 114.517 115.700 -0.362 0.000 2.383 27 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 27 S C 1.695 175.727 174.600 -0.946 0.000 1.026 27 S CA 1.323 59.176 58.200 -0.579 0.000 0.981 27 S CB -0.523 62.290 63.200 -0.645 0.000 0.818 27 S HN 0.692 nan 8.310 nan 0.000 0.472 28 Y N 1.476 121.438 120.300 -0.563 0.000 2.224 28 Y HA -0.108 4.442 4.550 -0.000 0.000 0.289 28 Y C 2.454 178.235 175.900 -0.198 0.000 1.146 28 Y CA 0.331 58.172 58.100 -0.432 0.000 1.182 28 Y CB -1.067 37.357 38.460 -0.059 0.000 0.983 28 Y HN 0.045 nan 8.280 nan 0.000 0.524 29 V N -0.197 119.793 119.914 0.126 0.000 2.332 29 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 29 V C 2.507 178.688 176.094 0.144 0.000 1.055 29 V CA 1.789 64.217 62.300 0.214 0.000 1.038 29 V CB -1.396 30.497 31.823 0.116 0.000 0.651 29 V HN 0.470 nan 8.190 nan 0.000 0.450 30 A N -0.348 122.481 122.820 0.014 0.000 1.930 30 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 30 A C 2.032 179.757 177.584 0.235 0.000 1.175 30 A CA 1.529 53.614 52.037 0.080 0.000 0.627 30 A CB -0.607 18.413 19.000 0.034 0.000 0.815 30 A HN 0.437 nan 8.150 nan 0.000 0.443 31 F N -1.098 118.889 119.950 0.060 0.000 2.126 31 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 31 F C 2.204 178.039 175.800 0.057 0.000 1.096 31 F CA 0.584 58.611 58.000 0.046 0.000 1.255 31 F CB -1.563 37.419 39.000 -0.031 0.000 0.997 31 F HN 0.302 nan 8.300 nan 0.000 0.479 32 Y N 0.285 120.757 120.300 0.285 0.000 2.181 32 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 32 Y C 2.568 178.487 175.900 0.032 0.000 1.146 32 Y CA 1.440 59.622 58.100 0.137 0.000 1.164 32 Y CB -0.785 37.717 38.460 0.070 0.000 0.982 32 Y HN 0.047 nan 8.280 nan 0.000 0.515 33 E N 0.917 121.230 120.200 0.188 0.000 2.077 33 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 33 E C 2.162 178.766 176.600 0.006 0.000 0.989 33 E CA 1.144 57.571 56.400 0.045 0.000 0.800 33 E CB -0.067 29.665 29.700 0.054 0.000 0.746 33 E HN 0.450 nan 8.360 nan 0.000 0.452 34 R N 0.138 120.678 120.500 0.068 0.000 2.083 34 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 34 R C 2.502 178.680 176.300 -0.203 0.000 1.137 34 R CA 1.454 57.539 56.100 -0.025 0.000 0.951 34 R CB -0.473 29.894 30.300 0.111 0.000 0.851 34 R HN 0.154 nan 8.270 nan 0.000 0.434 35 A N 1.351 124.140 122.820 -0.051 0.000 1.902 35 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 35 A C 2.113 179.681 177.584 -0.027 0.000 1.181 35 A CA 1.235 53.272 52.037 0.000 0.000 0.623 35 A CB -0.363 18.789 19.000 0.253 0.000 0.818 35 A HN 0.230 nan 8.150 nan 0.000 0.443 36 R N -1.115 119.308 120.500 -0.127 0.000 2.075 36 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 36 R C 2.243 178.404 176.300 -0.232 0.000 1.126 36 R CA 1.718 57.626 56.100 -0.320 0.000 0.963 36 R CB -0.761 29.124 30.300 -0.692 0.000 0.858 36 R HN 0.499 nan 8.270 nan 0.000 0.435 37 T N 1.129 115.567 114.554 -0.192 0.000 2.746 37 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 37 T C 1.558 176.143 174.700 -0.191 0.000 1.039 37 T CA 1.157 63.173 62.100 -0.140 0.000 1.142 37 T CB -0.047 68.753 68.868 -0.113 0.000 0.866 37 T HN 0.214 nan 8.240 nan 0.000 0.444 38 E N 1.128 121.129 120.200 -0.332 0.000 2.152 38 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 38 E C 2.168 178.445 176.600 -0.538 0.000 0.983 38 E CA 0.827 56.974 56.400 -0.422 0.000 0.818 38 E CB -0.399 28.814 29.700 -0.812 0.000 0.758 38 E HN 0.654 nan 8.360 nan 0.000 0.467 39 M N -0.440 118.801 119.600 -0.599 0.000 2.175 39 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 39 M C 1.997 178.191 176.300 -0.175 0.000 1.063 39 M CA 1.575 56.353 55.300 -0.871 0.000 1.119 39 M CB -0.511 31.943 32.600 -0.243 0.000 1.377 39 M HN -0.032 nan 8.290 nan 0.000 0.415 40 L N -0.246 120.972 121.223 -0.009 0.000 2.093 40 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 40 L C 2.994 179.957 176.870 0.155 0.000 1.085 40 L CA 1.413 56.380 54.840 0.211 0.000 0.755 40 L CB -0.738 41.444 42.059 0.205 0.000 0.904 40 L HN 0.453 nan 8.230 nan 0.000 0.435 41 R N -0.516 119.985 120.500 0.001 0.000 2.081 41 R HA -0.244 4.096 4.340 -0.000 0.000 0.235 41 R C 2.386 178.626 176.300 -0.101 0.000 1.131 41 R CA 1.817 57.904 56.100 -0.022 0.000 0.960 41 R CB -0.297 29.977 30.300 -0.044 0.000 0.856 41 R HN 0.363 nan 8.270 nan 0.000 0.436 42 H N -0.400 118.497 119.070 -0.288 0.000 2.387 42 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 42 H C 0.937 175.874 175.328 -0.652 0.000 1.099 42 H CA 1.880 57.695 56.048 -0.388 0.000 1.315 42 H CB -0.027 29.423 29.762 -0.521 0.000 1.380 42 H HN 0.293 nan 8.280 nan 0.000 0.513 43 H N 0.328 119.168 119.070 -0.384 0.000 2.567 43 H HA 0.069 4.625 4.556 -0.000 0.000 0.294 43 H C -0.061 174.890 175.328 -0.629 0.000 1.050 43 H CA 0.673 56.397 56.048 -0.539 0.000 1.168 43 H CB -0.184 29.505 29.762 -0.122 0.000 1.422 43 H HN 0.610 nan 8.280 nan 0.000 0.562 44 H N -1.463 117.496 119.070 -0.185 0.000 2.931 44 H HA -0.175 4.380 4.556 -0.000 0.000 0.290 44 H C -0.839 174.111 175.328 -0.631 0.000 1.264 44 H CA 0.556 56.373 56.048 -0.385 0.000 1.140 44 H CB -2.615 26.856 29.762 -0.486 0.000 1.343 44 H HN 0.285 nan 8.280 nan 0.000 0.403 45 F N 1.011 121.004 119.950 0.072 0.000 2.646 45 F HA 0.247 4.774 4.527 -0.000 0.000 0.336 45 F C 0.786 176.632 175.800 0.077 0.000 1.437 45 F CA -0.203 57.857 58.000 0.101 0.000 1.142 45 F CB 0.701 39.796 39.000 0.159 0.000 1.530 45 F HN 0.114 nan 8.300 nan 0.000 0.591 46 S N -0.252 115.540 115.700 0.153 0.000 2.606 46 S HA 0.092 4.562 4.470 -0.000 0.000 0.257 46 S C 1.338 176.017 174.600 0.132 0.000 1.327 46 S CA -0.560 57.703 58.200 0.105 0.000 0.984 46 S CB 0.891 64.126 63.200 0.059 0.000 0.941 46 S HN 0.425 nan 8.310 nan 0.000 0.576 47 Q N 0.978 120.833 119.800 0.092 0.000 2.084 47 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 47 Q C 2.519 178.565 176.000 0.076 0.000 0.978 47 Q CA 2.231 58.085 55.803 0.085 0.000 0.844 47 Q CB -0.778 27.994 28.738 0.057 0.000 0.898 47 Q HN 1.009 nan 8.270 nan 0.000 0.426 48 Q N -0.423 119.415 119.800 0.063 0.000 2.170 48 Q HA -0.041 4.299 4.340 -0.000 0.000 0.203 48 Q C 1.887 177.927 176.000 0.066 0.000 0.976 48 Q CA 1.488 57.322 55.803 0.052 0.000 0.858 48 Q CB -0.338 28.423 28.738 0.038 0.000 0.907 48 Q HN 0.233 nan 8.270 nan 0.000 0.433 49 A N 1.704 124.581 122.820 0.095 0.000 1.898 49 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 49 A C 2.206 179.900 177.584 0.184 0.000 1.181 49 A CA 1.006 53.120 52.037 0.129 0.000 0.620 49 A CB -0.588 18.494 19.000 0.137 0.000 0.819 49 A HN 0.351 nan 8.150 nan 0.000 0.442 50 L N -1.126 120.213 121.223 0.193 0.000 2.056 50 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 50 L C 2.852 179.748 176.870 0.042 0.000 1.078 50 L CA 1.451 56.368 54.840 0.130 0.000 0.749 50 L CB -0.529 41.590 42.059 0.101 0.000 0.901 50 L HN 0.401 nan 8.230 nan 0.000 0.433 51 M N -0.492 119.131 119.600 0.039 0.000 2.108 51 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 51 M C 2.521 178.831 176.300 0.017 0.000 1.066 51 M CA 1.896 57.204 55.300 0.013 0.000 1.107 51 M CB -0.542 32.068 32.600 0.018 0.000 1.356 51 M HN 0.331 nan 8.290 nan 0.000 0.406 52 A N -0.180 122.663 122.820 0.037 0.000 1.972 52 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 52 A C 1.910 179.515 177.584 0.035 0.000 1.169 52 A CA 1.399 53.457 52.037 0.035 0.000 0.635 52 A CB -0.463 18.564 19.000 0.044 0.000 0.810 52 A HN 0.410 nan 8.150 nan 0.000 0.446 53 E N -0.648 119.580 120.200 0.046 0.000 2.502 53 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 53 E C -0.241 176.353 176.600 -0.011 0.000 1.062 53 E CA -0.016 56.405 56.400 0.035 0.000 0.867 53 E CB -0.089 29.649 29.700 0.063 0.000 0.888 53 E HN 0.555 nan 8.360 nan 0.000 0.510 54 R N -0.187 120.301 120.500 -0.020 0.000 3.336 54 R HA -0.152 4.188 4.340 -0.000 0.000 0.260 54 R C -0.364 175.884 176.300 -0.086 0.000 1.032 54 R CA 0.455 56.530 56.100 -0.041 0.000 0.693 54 R CB -2.232 28.050 30.300 -0.029 0.000 1.134 54 R HN 0.022 nan 8.270 nan 0.000 0.433 55 V N -0.775 119.062 119.914 -0.129 0.000 2.876 55 V HA 0.923 5.043 4.120 -0.000 0.000 0.312 55 V C -0.904 174.989 176.094 -0.334 0.000 1.085 55 V CA 0.079 62.224 62.300 -0.259 0.000 0.945 55 V CB 2.182 33.804 31.823 -0.335 0.000 1.017 55 V HN 0.374 nan 8.190 nan 0.000 0.428 56 A N 4.904 127.460 122.820 -0.439 0.000 2.556 56 A HA 0.952 5.272 4.320 -0.000 0.000 0.294 56 A C -1.766 175.505 177.584 -0.522 0.000 1.091 56 A CA -0.491 51.328 52.037 -0.364 0.000 0.704 56 A CB 1.706 20.615 19.000 -0.151 0.000 1.300 56 A HN 0.782 nan 8.150 nan 0.000 0.406 57 F N 0.357 120.306 119.950 -0.001 0.000 2.520 57 F HA 0.604 5.131 4.527 0.000 0.000 0.322 57 F C 0.212 176.010 175.800 -0.003 0.000 1.103 57 F CA -0.660 57.341 58.000 0.001 0.000 0.926 57 F CB 2.449 41.453 39.000 0.006 0.000 1.154 57 F HN 0.549 nan 8.300 nan 0.000 0.453 58 V N 0.546 120.580 119.914 0.200 0.000 2.735 58 V HA 0.714 4.834 4.120 -0.000 0.000 0.310 58 V C -0.817 175.332 176.094 0.091 0.000 1.061 58 V CA -1.060 61.304 62.300 0.106 0.000 0.913 58 V CB 1.339 33.200 31.823 0.063 0.000 1.005 58 V HN 0.447 nan 8.190 nan 0.000 0.428 59 V N 4.525 124.472 119.914 0.055 0.000 2.470 59 V HA 0.301 4.421 4.120 -0.000 0.000 0.276 59 V C 1.351 177.464 176.094 0.032 0.000 1.040 59 V CA 0.160 62.480 62.300 0.034 0.000 1.008 59 V CB 0.660 32.491 31.823 0.014 0.000 0.990 59 V HN 1.066 nan 8.190 nan 0.000 0.477 60 R N 4.246 124.764 120.500 0.031 0.000 2.128 60 R HA 0.243 4.583 4.340 -0.000 0.000 0.211 60 R C 0.626 176.934 176.300 0.012 0.000 1.067 60 R CA 1.039 57.153 56.100 0.023 0.000 1.010 60 R CB 0.228 30.542 30.300 0.024 0.000 0.922 60 R HN 0.660 nan 8.270 nan 0.000 0.457 61 K N -0.258 120.146 120.400 0.006 0.000 2.543 61 K HA 0.331 4.651 4.320 -0.000 0.000 0.255 61 K C -1.907 174.685 176.600 -0.014 0.000 0.934 61 K CA -0.615 55.671 56.287 -0.003 0.000 0.810 61 K CB 1.523 34.019 32.500 -0.006 0.000 1.315 61 K HN 0.080 nan 8.250 nan 0.000 0.433 62 M N 2.684 122.272 119.600 -0.020 0.000 2.277 62 M HA 0.351 4.831 4.480 -0.000 0.000 0.282 62 M C -1.756 174.515 176.300 -0.048 0.000 1.074 62 M CA -0.226 55.048 55.300 -0.044 0.000 0.954 62 M CB 2.514 35.090 32.600 -0.039 0.000 1.672 62 M HN 0.567 nan 8.290 nan 0.000 0.471 63 T N 3.825 118.331 114.554 -0.080 0.000 2.812 63 T HA 0.687 5.037 4.350 -0.000 0.000 0.282 63 T C -1.151 173.460 174.700 -0.149 0.000 0.990 63 T CA -0.511 61.539 62.100 -0.083 0.000 0.960 63 T CB 1.578 70.404 68.868 -0.070 0.000 0.948 63 T HN 0.454 nan 8.240 nan 0.000 0.438 64 V N 3.342 123.159 119.914 -0.162 0.000 2.588 64 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 64 V C -0.254 175.585 176.094 -0.425 0.000 1.042 64 V CA -0.902 61.197 62.300 -0.335 0.000 0.877 64 V CB 2.076 33.664 31.823 -0.391 0.000 0.996 64 V HN 0.823 nan 8.190 nan 0.000 0.425 65 E N 2.943 122.817 120.200 -0.543 0.000 2.187 65 E HA 0.496 4.846 4.350 -0.000 0.000 0.268 65 E C -1.810 174.229 176.600 -0.936 0.000 0.896 65 E CA -0.591 55.459 56.400 -0.583 0.000 0.766 65 E CB 2.278 31.691 29.700 -0.479 0.000 1.142 65 E HN 0.639 nan 8.360 nan 0.000 0.408 66 Y N 1.901 121.862 120.300 -0.566 0.000 2.331 66 Y HA 0.189 4.739 4.550 -0.000 0.000 0.338 66 Y C 0.078 175.687 175.900 -0.484 0.000 0.976 66 Y CA -0.373 57.442 58.100 -0.475 0.000 1.137 66 Y CB 0.655 38.969 38.460 -0.243 0.000 1.172 66 Y HN 0.593 nan 8.280 nan 0.000 0.478 67 Y N 1.120 121.455 120.300 0.058 0.000 2.594 67 Y HA 0.596 5.146 4.550 0.000 0.000 0.283 67 Y C 0.862 176.785 175.900 0.038 0.000 1.140 67 Y CA -0.079 58.041 58.100 0.034 0.000 1.261 67 Y CB 0.323 38.784 38.460 0.002 0.000 1.358 67 Y HN 0.527 nan 8.280 nan 0.000 0.513 68 A N 0.822 123.758 122.820 0.193 0.000 2.539 68 A HA 0.691 5.011 4.320 -0.000 0.000 0.296 68 A C -2.880 174.778 177.584 0.123 0.000 1.073 68 A CA -1.649 50.467 52.037 0.131 0.000 0.700 68 A CB 1.207 20.273 19.000 0.110 0.000 1.296 68 A HN -0.098 nan 8.150 nan 0.000 0.405 69 P HA 0.618 nan 4.420 nan 0.000 0.281 69 P C -0.589 176.820 177.300 0.181 0.000 1.264 69 P CA -0.220 62.989 63.100 0.180 0.000 0.824 69 P CB 1.871 33.654 31.700 0.139 0.000 1.092 70 A N 1.804 124.776 122.820 0.253 0.000 2.356 70 A HA 0.732 5.052 4.320 -0.000 0.000 0.323 70 A C -0.026 177.620 177.584 0.105 0.000 1.119 70 A CA -0.763 51.385 52.037 0.185 0.000 0.790 70 A CB 1.225 20.394 19.000 0.282 0.000 1.273 70 A HN 0.511 nan 8.150 nan 0.000 0.452 71 R N -0.090 120.434 120.500 0.040 0.000 2.930 71 R HA 0.511 4.851 4.340 -0.000 0.000 0.257 71 R C -0.969 175.293 176.300 -0.063 0.000 1.107 71 R CA -1.133 54.965 56.100 -0.004 0.000 0.999 71 R CB 1.169 31.465 30.300 -0.007 0.000 1.209 71 R HN 0.628 nan 8.270 nan 0.000 0.486 72 L N 2.212 123.368 121.223 -0.112 0.000 2.615 72 L HA -0.101 4.239 4.340 -0.000 0.000 0.284 72 L C 0.036 176.786 176.870 -0.200 0.000 1.237 72 L CA 1.529 56.241 54.840 -0.214 0.000 0.905 72 L CB -0.202 41.657 42.059 -0.333 0.000 1.149 72 L HN 0.757 nan 8.230 nan 0.000 0.499 73 D N 0.863 121.114 120.400 -0.249 0.000 2.946 73 D HA -0.207 4.433 4.640 -0.000 0.000 0.202 73 D C -0.313 175.870 176.300 -0.194 0.000 1.068 73 D CA 1.333 55.190 54.000 -0.238 0.000 1.011 73 D CB -0.814 39.882 40.800 -0.173 0.000 1.105 73 D HN 0.750 nan 8.370 nan 0.000 0.425 74 D N -0.073 120.232 120.400 -0.159 0.000 2.382 74 D HA 0.285 4.925 4.640 -0.000 0.000 0.245 74 D C 0.566 176.769 176.300 -0.162 0.000 1.120 74 D CA 0.008 53.936 54.000 -0.119 0.000 0.890 74 D CB 0.569 41.333 40.800 -0.061 0.000 1.201 74 D HN 0.127 nan 8.370 nan 0.000 0.433 75 M N 3.277 122.790 119.600 -0.145 0.000 2.088 75 M HA 0.321 4.801 4.480 -0.000 0.000 0.346 75 M C -1.506 174.706 176.300 -0.147 0.000 1.111 75 M CA -0.237 54.957 55.300 -0.178 0.000 1.017 75 M CB 0.359 32.860 32.600 -0.165 0.000 1.568 75 M HN 0.224 nan 8.290 nan 0.000 0.445 76 L N 2.579 123.698 121.223 -0.173 0.000 2.365 76 L HA 0.672 5.012 4.340 -0.000 0.000 0.267 76 L C -0.247 176.530 176.870 -0.155 0.000 1.033 76 L CA -0.839 53.928 54.840 -0.121 0.000 0.802 76 L CB 1.574 43.588 42.059 -0.076 0.000 1.267 76 L HN 0.612 nan 8.230 nan 0.000 0.457 77 E N 1.362 121.504 120.200 -0.097 0.000 2.241 77 E HA 0.384 4.734 4.350 -0.000 0.000 0.263 77 E C -1.453 175.133 176.600 -0.024 0.000 0.882 77 E CA -0.700 55.642 56.400 -0.098 0.000 0.769 77 E CB 1.503 31.150 29.700 -0.089 0.000 1.185 77 E HN 0.315 nan 8.360 nan 0.000 0.415 78 I N 3.653 124.234 120.570 0.018 0.000 2.331 78 I HA 0.222 4.392 4.170 -0.000 0.000 0.292 78 I C 0.056 176.254 176.117 0.136 0.000 0.998 78 I CA -0.442 60.926 61.300 0.113 0.000 1.267 78 I CB 1.067 39.187 38.000 0.200 0.000 1.386 78 I HN 0.597 nan 8.210 nan 0.000 0.476 79 Q N 4.656 124.551 119.800 0.159 0.000 2.293 79 Q HA 0.633 4.973 4.340 -0.000 0.000 0.261 79 Q C -0.746 175.382 176.000 0.214 0.000 0.960 79 Q CA -0.599 55.289 55.803 0.142 0.000 0.882 79 Q CB 2.416 31.213 28.738 0.098 0.000 1.275 79 Q HN 0.567 nan 8.270 nan 0.000 0.445 80 T N 1.935 116.640 114.554 0.251 0.000 2.912 80 T HA 0.512 4.862 4.350 -0.000 0.000 0.299 80 T C -1.167 173.691 174.700 0.264 0.000 1.052 80 T CA -0.920 61.353 62.100 0.288 0.000 0.996 80 T CB 1.619 70.707 68.868 0.367 0.000 1.070 80 T HN 0.718 nan 8.240 nan 0.000 0.465 81 E N 1.796 122.114 120.200 0.195 0.000 2.375 81 E HA 0.497 4.847 4.350 -0.000 0.000 0.280 81 E C -1.529 175.022 176.600 -0.082 0.000 0.972 81 E CA -0.973 55.475 56.400 0.081 0.000 0.782 81 E CB 1.416 31.152 29.700 0.060 0.000 1.229 81 E HN 0.467 nan 8.360 nan 0.000 0.439 82 I N 2.701 123.095 120.570 -0.292 0.000 2.312 82 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 82 I C 0.970 176.881 176.117 -0.343 0.000 1.031 82 I CA -0.289 60.663 61.300 -0.580 0.000 1.293 82 I CB 1.312 38.762 38.000 -0.917 0.000 1.403 82 I HN 0.797 nan 8.210 nan 0.000 0.484 83 T N -0.165 114.218 114.554 -0.286 0.000 3.040 83 T HA 0.238 4.588 4.350 -0.000 0.000 0.250 83 T C 0.509 175.107 174.700 -0.170 0.000 1.058 83 T CA -0.203 61.792 62.100 -0.175 0.000 0.988 83 T CB 0.213 69.013 68.868 -0.113 0.000 0.993 83 T HN 0.418 nan 8.240 nan 0.000 0.519 84 S N 0.745 116.306 115.700 -0.231 0.000 2.543 84 S HA 0.633 5.103 4.470 -0.000 0.000 0.273 84 S C -1.408 173.051 174.600 -0.234 0.000 1.152 84 S CA -0.859 57.230 58.200 -0.185 0.000 0.910 84 S CB 2.005 65.121 63.200 -0.139 0.000 1.105 84 S HN 0.493 nan 8.310 nan 0.000 0.465 85 M N 3.900 123.396 119.600 -0.174 0.000 2.073 85 M HA 0.430 4.910 4.480 -0.000 0.000 0.261 85 M C -0.707 175.537 176.300 -0.092 0.000 0.928 85 M CA -0.291 54.910 55.300 -0.166 0.000 1.006 85 M CB 0.878 33.373 32.600 -0.176 0.000 1.893 85 M HN 0.764 nan 8.290 nan 0.000 0.440 86 R N 1.720 122.176 120.500 -0.075 0.000 2.596 86 R HA 0.668 5.008 4.340 -0.000 0.000 0.216 86 R C 1.125 177.411 176.300 -0.024 0.000 1.348 86 R CA 0.507 56.581 56.100 -0.042 0.000 1.009 86 R CB 0.443 30.721 30.300 -0.037 0.000 1.947 86 R HN 0.834 nan 8.270 nan 0.000 0.526 87 G N -0.902 107.891 108.800 -0.012 0.000 2.511 87 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 87 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 87 G C 1.082 175.987 174.900 0.008 0.000 1.218 87 G CA 1.586 46.685 45.100 -0.002 0.000 0.788 87 G HN 0.641 nan 8.290 nan 0.000 0.560 88 T N -3.135 111.427 114.554 0.012 0.000 3.084 88 T HA 0.525 4.875 4.350 -0.000 0.000 0.270 88 T C 0.401 175.130 174.700 0.049 0.000 1.008 88 T CA 0.121 62.240 62.100 0.031 0.000 0.900 88 T CB 0.546 69.428 68.868 0.024 0.000 1.084 88 T HN 0.104 nan 8.240 nan 0.000 0.538 89 S N 0.577 116.288 115.700 0.018 0.000 2.599 89 S HA 0.822 5.292 4.470 -0.000 0.000 0.287 89 S C -1.166 173.395 174.600 -0.065 0.000 1.105 89 S CA -0.834 57.368 58.200 0.004 0.000 0.899 89 S CB 1.785 64.981 63.200 -0.007 0.000 1.100 89 S HN 0.363 nan 8.310 nan 0.000 0.482 90 L N 1.535 122.694 121.223 -0.106 0.000 2.401 90 L HA 0.677 5.017 4.340 -0.000 0.000 0.266 90 L C -1.330 175.393 176.870 -0.244 0.000 0.991 90 L CA -0.933 53.742 54.840 -0.276 0.000 0.818 90 L CB 2.090 43.875 42.059 -0.457 0.000 1.321 90 L HN 0.343 nan 8.230 nan 0.000 0.413 91 V N 2.410 122.122 119.914 -0.336 0.000 2.409 91 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 91 V C -0.732 175.155 176.094 -0.344 0.000 1.020 91 V CA -0.375 61.796 62.300 -0.216 0.000 0.848 91 V CB 1.579 33.313 31.823 -0.149 0.000 0.990 91 V HN 0.371 nan 8.190 nan 0.000 0.430 92 F N 2.087 121.939 119.950 -0.164 0.000 2.436 92 F HA 0.531 5.058 4.527 -0.000 0.000 0.340 92 F C 0.791 176.512 175.800 -0.132 0.000 1.113 92 F CA -0.302 57.604 58.000 -0.157 0.000 1.022 92 F CB 1.995 40.901 39.000 -0.157 0.000 1.128 92 F HN 0.318 nan 8.300 nan 0.000 0.466 93 T N 4.129 118.717 114.554 0.057 0.000 2.758 93 T HA 0.459 4.809 4.350 -0.000 0.000 0.285 93 T C -0.476 174.255 174.700 0.052 0.000 0.981 93 T CA -0.652 61.455 62.100 0.012 0.000 0.965 93 T CB 0.834 69.697 68.868 -0.009 0.000 0.927 93 T HN 0.523 nan 8.240 nan 0.000 0.448 94 Q N 2.075 121.871 119.800 -0.006 0.000 2.484 94 Q HA 0.757 5.097 4.340 -0.000 0.000 0.285 94 Q C -0.552 175.522 176.000 0.124 0.000 1.097 94 Q CA -1.302 54.547 55.803 0.076 0.000 0.802 94 Q CB 3.002 31.764 28.738 0.039 0.000 1.444 94 Q HN 0.696 nan 8.270 nan 0.000 0.429 95 R N 0.010 120.688 120.500 0.297 0.000 2.692 95 R HA 0.662 5.002 4.340 -0.000 0.000 0.269 95 R C -1.678 174.777 176.300 0.259 0.000 1.030 95 R CA -0.737 55.530 56.100 0.279 0.000 0.882 95 R CB 1.127 31.514 30.300 0.145 0.000 1.250 95 R HN 0.554 nan 8.270 nan 0.000 0.465 96 I N 2.584 123.251 120.570 0.162 0.000 2.436 96 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 96 I C -0.170 175.978 176.117 0.052 0.000 1.010 96 I CA -1.177 60.160 61.300 0.062 0.000 1.098 96 I CB 2.108 40.089 38.000 -0.031 0.000 1.266 96 I HN 0.594 nan 8.210 nan 0.000 0.434 97 V N 2.379 122.315 119.914 0.037 0.000 3.074 97 V HA 0.688 4.808 4.120 -0.000 0.000 0.314 97 V C -0.713 175.387 176.094 0.010 0.000 1.117 97 V CA -0.744 61.571 62.300 0.025 0.000 1.014 97 V CB 1.862 33.693 31.823 0.013 0.000 1.057 97 V HN 0.840 nan 8.190 nan 0.000 0.438 98 N N 1.340 120.045 118.700 0.007 0.000 2.643 98 N HA 0.620 5.360 4.740 -0.000 0.000 0.305 98 N C 0.923 176.416 175.510 -0.028 0.000 1.283 98 N CA -0.198 52.847 53.050 -0.009 0.000 0.946 98 N CB 0.714 39.204 38.487 0.005 0.000 1.149 98 N HN 0.986 nan 8.380 nan 0.000 0.600 99 A N -1.177 121.619 122.820 -0.039 0.000 2.178 99 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 99 A C 1.086 178.650 177.584 -0.035 0.000 1.157 99 A CA 1.317 53.326 52.037 -0.046 0.000 0.689 99 A CB -0.718 18.251 19.000 -0.052 0.000 0.787 99 A HN 0.719 nan 8.150 nan 0.000 0.465 100 E N -1.658 118.527 120.200 -0.025 0.000 2.481 100 E HA 0.120 4.470 4.350 -0.000 0.000 0.198 100 E C 0.438 177.027 176.600 -0.017 0.000 1.027 100 E CA 0.190 56.578 56.400 -0.020 0.000 0.900 100 E CB 0.197 29.888 29.700 -0.015 0.000 0.993 100 E HN 0.511 nan 8.360 nan 0.000 0.482 101 N N -0.159 118.531 118.700 -0.017 0.000 2.882 101 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 101 N C -1.090 174.415 175.510 -0.008 0.000 1.079 101 N CA 1.001 54.043 53.050 -0.013 0.000 0.800 101 N CB -1.468 37.009 38.487 -0.016 0.000 1.124 101 N HN 0.046 nan 8.380 nan 0.000 0.557 102 T N 1.029 115.581 114.554 -0.003 0.000 2.901 102 T HA 0.248 4.598 4.350 -0.000 0.000 0.301 102 T C 0.427 175.135 174.700 0.014 0.000 1.012 102 T CA -0.352 61.749 62.100 0.001 0.000 1.135 102 T CB 0.813 69.687 68.868 0.010 0.000 0.936 102 T HN 0.250 nan 8.240 nan 0.000 0.539 103 L N 5.299 126.527 121.223 0.007 0.000 2.369 103 L HA 0.260 4.600 4.340 -0.000 0.000 0.279 103 L C 0.686 177.618 176.870 0.103 0.000 1.108 103 L CA 0.259 55.121 54.840 0.037 0.000 0.852 103 L CB -0.200 41.848 42.059 -0.018 0.000 1.169 103 L HN 0.693 nan 8.230 nan 0.000 0.452 104 L N 3.796 125.078 121.223 0.098 0.000 2.145 104 L HA 0.222 4.562 4.340 -0.000 0.000 0.201 104 L C 0.102 177.005 176.870 0.054 0.000 1.075 104 L CA 0.333 55.219 54.840 0.076 0.000 0.773 104 L CB -0.294 41.773 42.059 0.013 0.000 0.936 104 L HN 0.860 nan 8.230 nan 0.000 0.451 105 N N -0.722 117.983 118.700 0.009 0.000 3.046 105 N HA 0.344 5.084 4.740 -0.000 0.000 0.243 105 N C -1.499 174.026 175.510 0.024 0.000 1.452 105 N CA -0.980 51.986 53.050 -0.141 0.000 0.882 105 N CB 1.204 39.391 38.487 -0.500 0.000 1.425 105 N HN 0.113 nan 8.380 nan 0.000 0.517 106 E N -0.493 119.670 120.200 -0.062 0.000 2.383 106 E HA 0.843 5.193 4.350 -0.000 0.000 0.275 106 E C -1.616 174.875 176.600 -0.181 0.000 0.918 106 E CA -1.559 54.848 56.400 0.012 0.000 0.764 106 E CB 2.302 32.058 29.700 0.094 0.000 1.252 106 E HN 0.803 nan 8.360 nan 0.000 0.449 107 A N 1.342 123.990 122.820 -0.287 0.000 2.539 107 A HA 0.603 4.923 4.320 -0.000 0.000 0.296 107 A C -1.453 175.966 177.584 -0.275 0.000 1.073 107 A CA -0.737 51.052 52.037 -0.413 0.000 0.700 107 A CB 2.095 20.566 19.000 -0.881 0.000 1.296 107 A HN 0.703 nan 8.150 nan 0.000 0.405 108 E N 0.947 121.027 120.200 -0.200 0.000 2.218 108 E HA 0.586 4.936 4.350 -0.000 0.000 0.263 108 E C -1.804 174.734 176.600 -0.104 0.000 0.879 108 E CA -0.484 55.846 56.400 -0.117 0.000 0.762 108 E CB 1.711 31.364 29.700 -0.078 0.000 1.166 108 E HN 0.437 nan 8.360 nan 0.000 0.415 109 V N 5.336 125.217 119.914 -0.055 0.000 2.407 109 V HA 0.298 4.418 4.120 -0.000 0.000 0.291 109 V C -0.554 175.568 176.094 0.046 0.000 1.018 109 V CA -0.927 61.359 62.300 -0.024 0.000 0.842 109 V CB 1.281 33.069 31.823 -0.058 0.000 0.996 109 V HN 0.623 nan 8.190 nan 0.000 0.426 110 L N 7.135 128.368 121.223 0.017 0.000 2.265 110 L HA 0.666 5.006 4.340 -0.000 0.000 0.288 110 L C -0.393 176.505 176.870 0.047 0.000 1.058 110 L CA 0.366 55.219 54.840 0.022 0.000 0.809 110 L CB 1.283 43.341 42.059 -0.001 0.000 1.179 110 L HN 0.457 nan 8.230 nan 0.000 0.429 111 V N 5.863 125.823 119.914 0.076 0.000 2.555 111 V HA 0.565 4.685 4.120 -0.000 0.000 0.302 111 V C -0.309 175.855 176.094 0.116 0.000 1.038 111 V CA -0.719 61.641 62.300 0.100 0.000 0.887 111 V CB 1.994 33.889 31.823 0.120 0.000 0.991 111 V HN 0.531 nan 8.190 nan 0.000 0.434 112 V N 3.088 123.094 119.914 0.152 0.000 2.581 112 V HA 0.356 4.476 4.120 -0.000 0.000 0.303 112 V C 0.078 176.316 176.094 0.238 0.000 1.041 112 V CA -0.618 61.773 62.300 0.151 0.000 0.907 112 V CB 1.833 33.704 31.823 0.080 0.000 0.994 112 V HN 1.040 nan 8.190 nan 0.000 0.442 113 C N 6.506 125.931 119.300 0.208 0.000 2.514 113 C HA 0.759 5.219 4.460 -0.000 0.000 0.392 113 C C 0.179 175.148 174.990 -0.036 0.000 1.294 113 C CA 0.018 59.077 59.018 0.068 0.000 1.957 113 C CB -0.577 27.206 27.740 0.072 0.000 2.541 113 C HN 0.902 nan 8.230 nan 0.000 0.569 114 V N 3.756 123.595 119.914 -0.124 0.000 3.181 114 V HA 0.617 4.737 4.120 -0.000 0.000 0.308 114 V C -0.808 175.217 176.094 -0.115 0.000 1.214 114 V CA -0.619 61.631 62.300 -0.084 0.000 1.053 114 V CB 1.798 33.594 31.823 -0.045 0.000 1.069 114 V HN 0.775 nan 8.190 nan 0.000 0.441 115 D N 1.558 121.914 120.400 -0.074 0.000 2.249 115 D HA 0.445 5.085 4.640 -0.000 0.000 0.246 115 D C -1.880 174.386 176.300 -0.058 0.000 1.114 115 D CA -1.623 52.336 54.000 -0.069 0.000 0.854 115 D CB 2.410 43.182 40.800 -0.045 0.000 1.132 115 D HN 0.372 nan 8.370 nan 0.000 0.461 116 P HA -0.190 nan 4.420 nan 0.000 0.216 116 P C 1.632 178.916 177.300 -0.028 0.000 1.154 116 P CA 0.518 63.591 63.100 -0.044 0.000 0.865 116 P CB 0.358 32.033 31.700 -0.041 0.000 0.789 117 L N -0.095 121.113 121.223 -0.025 0.000 1.937 117 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 117 L C 1.538 178.399 176.870 -0.014 0.000 1.077 117 L CA 2.407 57.237 54.840 -0.017 0.000 0.758 117 L CB -1.257 40.793 42.059 -0.015 0.000 0.888 117 L HN -0.058 nan 8.230 nan 0.000 0.433 118 K N -0.888 119.503 120.400 -0.015 0.000 2.426 118 K HA 0.149 4.469 4.320 -0.000 0.000 0.193 118 K C 0.671 177.263 176.600 -0.012 0.000 1.028 118 K CA -0.004 56.276 56.287 -0.012 0.000 1.047 118 K CB -0.018 32.476 32.500 -0.011 0.000 0.821 118 K HN 0.271 nan 8.250 nan 0.000 0.513 119 M N 0.796 120.385 119.600 -0.018 0.000 2.302 119 M HA -0.274 4.206 4.480 -0.000 0.000 0.200 119 M C -0.350 175.942 176.300 -0.013 0.000 0.366 119 M CA 0.795 56.084 55.300 -0.018 0.000 0.440 119 M CB -1.657 30.938 32.600 -0.009 0.000 1.475 119 M HN 0.179 nan 8.290 nan 0.000 0.905 120 K N 1.288 121.678 120.400 -0.017 0.000 2.164 120 K HA 0.582 4.902 4.320 -0.000 0.000 0.258 120 K C -2.420 174.171 176.600 -0.014 0.000 0.951 120 K CA -1.673 54.608 56.287 -0.011 0.000 0.844 120 K CB 1.582 34.075 32.500 -0.010 0.000 1.099 120 K HN -0.236 nan 8.250 nan 0.000 0.435 121 P HA -0.078 nan 4.420 nan 0.000 0.263 121 P C -1.345 175.950 177.300 -0.010 0.000 1.175 121 P CA 0.425 63.523 63.100 -0.003 0.000 0.761 121 P CB 0.389 32.092 31.700 0.005 0.000 0.794 122 R N 1.812 122.304 120.500 -0.013 0.000 2.739 122 R HA 0.830 5.170 4.340 -0.000 0.000 0.271 122 R C -1.147 175.149 176.300 -0.006 0.000 1.010 122 R CA -1.288 54.802 56.100 -0.016 0.000 0.897 122 R CB 1.025 31.305 30.300 -0.034 0.000 1.236 122 R HN 0.300 nan 8.270 nan 0.000 0.466 123 A N 2.115 124.932 122.820 -0.004 0.000 2.445 123 A HA 0.346 4.666 4.320 -0.000 0.000 0.242 123 A C -0.193 177.396 177.584 0.008 0.000 1.075 123 A CA -0.443 51.598 52.037 0.005 0.000 0.777 123 A CB 0.051 19.053 19.000 0.004 0.000 1.013 123 A HN 0.496 nan 8.150 nan 0.000 0.493 124 L N 2.824 124.062 121.223 0.026 0.000 2.525 124 L HA 0.181 4.521 4.340 -0.000 0.000 0.278 124 L C -1.806 175.077 176.870 0.021 0.000 1.218 124 L CA -0.599 54.267 54.840 0.042 0.000 0.878 124 L CB -0.630 41.462 42.059 0.055 0.000 1.127 124 L HN 0.462 nan 8.230 nan 0.000 0.492 125 P HA 0.059 nan 4.420 nan 0.000 0.266 125 P C 0.352 177.670 177.300 0.031 0.000 1.195 125 P CA -0.159 62.945 63.100 0.008 0.000 0.768 125 P CB 0.528 32.221 31.700 -0.012 0.000 0.838 126 K N 1.295 121.720 120.400 0.043 0.000 2.063 126 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 126 K C 2.035 178.685 176.600 0.083 0.000 1.048 126 K CA 2.128 58.447 56.287 0.053 0.000 0.928 126 K CB -0.469 32.058 32.500 0.045 0.000 0.713 126 K HN 0.587 nan 8.250 nan 0.000 0.442 127 S N 1.304 117.078 115.700 0.123 0.000 2.383 127 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 127 S C 2.034 176.807 174.600 0.289 0.000 1.030 127 S CA 1.100 59.434 58.200 0.225 0.000 1.002 127 S CB -0.595 62.807 63.200 0.337 0.000 0.829 127 S HN 0.217 nan 8.310 nan 0.000 0.467 128 I N 1.279 121.908 120.570 0.099 0.000 2.252 128 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 128 I C 2.402 178.598 176.117 0.131 0.000 1.102 128 I CA 0.959 62.220 61.300 -0.066 0.000 1.385 128 I CB -0.442 37.418 38.000 -0.233 0.000 1.064 128 I HN 0.222 nan 8.210 nan 0.000 0.414 129 V N 1.122 121.099 119.914 0.106 0.000 2.515 129 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 129 V C 2.682 178.836 176.094 0.099 0.000 1.058 129 V CA 1.817 64.185 62.300 0.113 0.000 1.064 129 V CB -0.968 30.895 31.823 0.065 0.000 0.675 129 V HN 0.470 nan 8.190 nan 0.000 0.461 130 A N 0.169 123.038 122.820 0.082 0.000 1.930 130 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 130 A C 2.200 179.801 177.584 0.027 0.000 1.175 130 A CA 1.798 53.870 52.037 0.058 0.000 0.627 130 A CB -0.406 18.631 19.000 0.061 0.000 0.815 130 A HN 0.538 nan 8.150 nan 0.000 0.443 131 E N -1.009 119.190 120.200 -0.002 0.000 2.150 131 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 131 E C 0.157 176.528 176.600 -0.382 0.000 0.985 131 E CA 0.713 57.005 56.400 -0.182 0.000 0.814 131 E CB -0.215 29.365 29.700 -0.200 0.000 0.752 131 E HN 0.567 nan 8.360 nan 0.000 0.466 132 F N 0.000 119.967 119.950 0.029 0.000 2.286 132 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 132 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 132 F CB 0.000 38.925 39.000 -0.125 0.000 1.145 132 F HN 0.000 nan 8.300 nan 0.000 0.574