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 1kdq_1_A DATA FIRST_RESID 17 DATA SEQUENCE VNGEDAIPGS WPWQVSLQDK TGFHFcGGSL ISEDWVVTAA HcGVKTSDVV DATA SEQUENCE VAGEFDQGSD EENIQVLKIA QVFKNPKFNM FTVRNDITLL KLATPAQFSE DATA SEQUENCE TVSAVSLPNV DDDFPPGTVC ATTGWGKTKY 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.092 176.094 -0.004 0.000 1.182 17 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 17 V CB 0.000 31.824 31.823 0.002 0.000 1.184 18 N N 2.193 120.888 118.700 -0.007 0.000 2.333 18 N HA 0.352 5.092 4.740 0.001 0.000 0.178 18 N C 0.785 176.284 175.510 -0.019 0.000 1.018 18 N CA 1.539 54.582 53.050 -0.012 0.000 0.882 18 N CB 0.938 39.418 38.487 -0.012 0.000 0.984 18 N HN 1.149 nan 8.380 nan 0.000 0.434 19 G N -0.319 108.471 108.800 -0.017 0.000 2.328 19 G HA2 0.356 4.317 3.960 0.001 0.000 0.295 19 G HA3 0.356 4.317 3.960 0.001 0.000 0.295 19 G C -1.927 172.964 174.900 -0.014 0.000 1.413 19 G CA -0.626 44.461 45.100 -0.022 0.000 0.817 19 G HN 0.114 nan 8.290 nan 0.000 0.546 20 E N -0.171 120.024 120.200 -0.009 0.000 2.433 20 E HA 0.531 4.881 4.350 0.001 0.000 0.273 20 E C -1.550 175.058 176.600 0.014 0.000 0.950 20 E CA -0.828 55.576 56.400 0.007 0.000 0.796 20 E CB 2.035 31.748 29.700 0.022 0.000 1.330 20 E HN 0.199 nan 8.360 nan 0.000 0.455 21 D N 0.551 120.972 120.400 0.035 0.000 2.443 21 D HA 0.331 4.971 4.640 0.001 0.000 0.239 21 D C -0.522 175.861 176.300 0.138 0.000 1.136 21 D CA 0.365 54.413 54.000 0.079 0.000 0.879 21 D CB 1.213 42.087 40.800 0.123 0.000 1.195 21 D HN 0.563 nan 8.370 nan 0.000 0.443 22 A N 2.568 125.523 122.820 0.226 0.000 2.304 22 A HA 0.472 4.793 4.320 0.001 0.000 0.301 22 A C 0.193 177.870 177.584 0.155 0.000 1.132 22 A CA -0.629 51.558 52.037 0.251 0.000 0.819 22 A CB 0.363 19.576 19.000 0.354 0.000 1.094 22 A HN 0.582 nan 8.150 nan 0.000 0.492 23 I N 3.024 123.571 120.570 -0.038 0.000 2.533 23 I HA 0.158 4.328 4.170 0.001 0.000 0.284 23 I C -1.768 174.118 176.117 -0.384 0.000 1.109 23 I CA -1.224 59.931 61.300 -0.243 0.000 1.412 23 I CB 0.789 38.662 38.000 -0.211 0.000 1.396 23 I HN 0.420 nan 8.210 nan 0.000 0.543 24 P HA 0.049 nan 4.420 nan 0.000 0.264 24 P C 0.773 177.884 177.300 -0.316 0.000 1.193 24 P CA 0.421 63.141 63.100 -0.634 0.000 0.763 24 P CB 0.610 31.822 31.700 -0.813 0.000 0.810 25 G N 2.211 110.889 108.800 -0.203 0.000 2.179 25 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 25 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 25 G C 1.342 176.043 174.900 -0.331 0.000 0.977 25 G CA 0.455 45.428 45.100 -0.212 0.000 0.641 25 G HN 0.533 nan 8.290 nan 0.000 0.533 26 S N -1.199 114.239 115.700 -0.437 0.000 2.461 26 S HA 0.129 4.599 4.470 0.001 0.000 0.228 26 S C 0.537 174.429 174.600 -1.180 0.000 1.005 26 S CA 1.114 58.848 58.200 -0.777 0.000 0.942 26 S CB -0.143 62.551 63.200 -0.843 0.000 0.776 26 S HN 0.565 nan 8.310 nan 0.000 0.514 27 W N 1.403 122.422 121.300 -0.468 0.000 2.291 27 W HA 0.399 5.061 4.660 0.003 0.000 0.288 27 W C -2.291 173.668 176.519 -0.935 0.000 0.976 27 W CA -1.716 55.090 57.345 -0.899 0.000 1.744 27 W CB 0.684 29.776 29.460 -0.613 0.000 1.815 27 W HN 0.032 nan 8.180 nan 0.000 0.396 28 P HA -0.187 nan 4.420 nan 0.000 0.218 28 P C 1.117 178.275 177.300 -0.235 0.000 1.149 28 P CA 1.677 64.545 63.100 -0.386 0.000 0.817 28 P CB -0.004 31.539 31.700 -0.261 0.000 0.785 29 W N 0.002 121.329 121.300 0.045 0.000 3.047 29 W HA 0.227 4.886 4.660 -0.003 0.000 0.250 29 W C 0.640 177.207 176.519 0.081 0.000 1.314 29 W CA -0.396 56.966 57.345 0.028 0.000 1.540 29 W CB -1.592 27.883 29.460 0.025 0.000 1.127 29 W HN -0.084 nan 8.180 nan 0.000 0.679 30 Q N 2.919 122.722 119.800 0.004 0.000 2.323 30 Q HA 0.322 4.662 4.340 0.001 0.000 0.257 30 Q C -0.138 175.985 176.000 0.206 0.000 1.022 30 Q CA -0.403 55.482 55.803 0.137 0.000 0.919 30 Q CB 0.910 29.656 28.738 0.013 0.000 1.220 30 Q HN 0.237 nan 8.270 nan 0.000 0.427 31 V N 1.107 121.157 119.914 0.227 0.000 3.193 31 V HA 0.834 4.954 4.120 0.001 0.000 0.320 31 V C -0.484 175.737 176.094 0.212 0.000 1.112 31 V CA -0.657 61.763 62.300 0.199 0.000 1.026 31 V CB 1.864 33.763 31.823 0.127 0.000 1.128 31 V HN 0.715 nan 8.190 nan 0.000 0.452 32 S N 1.539 117.282 115.700 0.072 0.000 2.552 32 S HA 0.663 5.133 4.470 0.001 0.000 0.314 32 S C -0.849 173.663 174.600 -0.147 0.000 1.099 32 S CA -0.713 57.457 58.200 -0.049 0.000 1.070 32 S CB 0.573 63.615 63.200 -0.262 0.000 0.998 32 S HN 0.786 nan 8.310 nan 0.000 0.474 33 L N 5.263 126.282 121.223 -0.340 0.000 2.276 33 L HA 0.514 4.855 4.340 0.001 0.000 0.286 33 L C 0.324 176.989 176.870 -0.342 0.000 1.061 33 L CA -0.343 54.265 54.840 -0.387 0.000 0.807 33 L CB 1.104 42.767 42.059 -0.660 0.000 1.177 33 L HN 0.712 nan 8.230 nan 0.000 0.429 34 Q N 2.009 121.842 119.800 0.056 0.000 2.587 34 Q HA 0.516 4.857 4.340 0.001 0.000 0.293 34 Q C -1.607 174.581 176.000 0.314 0.000 1.083 34 Q CA -1.080 54.879 55.803 0.260 0.000 0.792 34 Q CB 2.463 31.255 28.738 0.089 0.000 1.484 34 Q HN 0.564 nan 8.270 nan 0.000 0.446 35 D N -0.832 119.698 120.400 0.217 0.000 2.621 35 D HA 0.120 4.760 4.640 0.001 0.000 0.255 35 D C 0.320 176.664 176.300 0.073 0.000 1.122 35 D CA -0.798 53.254 54.000 0.087 0.000 1.096 35 D CB 0.585 41.367 40.800 -0.031 0.000 1.282 35 D HN 0.611 nan 8.370 nan 0.000 0.619 36 K N -1.284 119.140 120.400 0.039 0.000 2.520 36 K HA -0.122 4.199 4.320 0.001 0.000 0.197 36 K C 1.015 177.654 176.600 0.064 0.000 1.044 36 K CA 1.555 57.864 56.287 0.037 0.000 0.938 36 K CB -0.824 31.686 32.500 0.017 0.000 0.767 36 K HN 0.483 nan 8.250 nan 0.000 0.481 37 T N -3.217 111.409 114.554 0.120 0.000 3.037 37 T HA 0.245 4.595 4.350 0.001 0.000 0.251 37 T C 1.431 176.242 174.700 0.186 0.000 1.079 37 T CA 0.108 62.340 62.100 0.221 0.000 1.067 37 T CB 0.386 69.466 68.868 0.353 0.000 0.948 37 T HN 0.424 nan 8.240 nan 0.000 0.496 38 G N 1.096 109.945 108.800 0.083 0.000 2.132 38 G HA2 -0.174 3.786 3.960 0.001 0.000 0.228 38 G HA3 -0.174 3.786 3.960 0.001 0.000 0.228 38 G C -0.239 174.498 174.900 -0.272 0.000 1.000 38 G CA -0.538 44.498 45.100 -0.106 0.000 0.693 38 G HN 0.512 nan 8.290 nan 0.000 0.515 39 F N 0.924 120.897 119.950 0.037 0.000 2.411 39 F HA 0.518 5.046 4.527 0.001 0.000 0.352 39 F C 0.829 176.709 175.800 0.133 0.000 1.123 39 F CA -1.055 56.981 58.000 0.061 0.000 1.044 39 F CB 1.048 40.079 39.000 0.052 0.000 1.135 39 F HN 0.285 nan 8.300 nan 0.000 0.461 40 H N 4.077 123.195 119.070 0.080 0.000 3.034 40 H HA 0.086 4.643 4.556 0.000 0.000 0.324 40 H C 0.170 175.592 175.328 0.158 0.000 1.015 40 H CA 0.386 56.431 56.048 -0.005 0.000 1.429 40 H CB 0.423 30.045 29.762 -0.234 0.000 1.429 40 H HN 0.579 nan 8.280 nan 0.000 0.585 41 F N 1.820 121.559 119.950 -0.352 0.000 2.899 41 F HA 0.455 4.983 4.527 0.001 0.000 0.337 41 F C -1.065 174.580 175.800 -0.258 0.000 1.129 41 F CA -0.674 57.217 58.000 -0.182 0.000 1.128 41 F CB -0.164 38.802 39.000 -0.058 0.000 1.154 41 F HN 0.552 nan 8.300 nan 0.000 0.531 42 c N 0.117 118.029 118.600 -1.146 0.000 3.045 42 c HA 0.667 5.237 4.570 0.001 0.000 0.338 42 c C 0.383 174.105 174.090 -0.613 0.000 1.267 42 c CA -0.585 55.296 56.329 -0.747 0.000 1.177 42 c CB 1.044 43.046 42.510 -0.847 0.000 1.380 42 c HN 0.775 nan 8.230 nan 0.000 0.469 43 G N -0.068 108.597 108.800 -0.225 0.000 2.552 43 G HA2 0.878 4.838 3.960 0.001 0.000 0.324 43 G HA3 0.878 4.838 3.960 0.001 0.000 0.324 43 G C -0.363 174.506 174.900 -0.052 0.000 1.217 43 G CA 0.154 45.239 45.100 -0.024 0.000 0.989 43 G HN 1.578 nan 8.290 nan 0.000 0.490 44 G N -1.462 107.362 108.800 0.040 0.000 2.576 44 G HA2 0.629 4.590 3.960 0.001 0.000 0.290 44 G HA3 0.629 4.590 3.960 0.001 0.000 0.290 44 G C -0.988 173.988 174.900 0.126 0.000 1.442 44 G CA 0.342 45.469 45.100 0.046 0.000 0.792 44 G HN 1.495 nan 8.290 nan 0.000 0.491 45 S N -0.656 115.124 115.700 0.134 0.000 2.526 45 S HA 0.683 5.153 4.470 0.001 0.000 0.293 45 S C -1.123 173.591 174.600 0.189 0.000 1.092 45 S CA -0.685 57.640 58.200 0.207 0.000 0.980 45 S CB 1.880 65.186 63.200 0.177 0.000 1.048 45 S HN 0.655 nan 8.310 nan 0.000 0.483 46 L N 3.602 124.969 121.223 0.241 0.000 2.283 46 L HA 0.442 4.782 4.340 0.001 0.000 0.287 46 L C 0.785 177.775 176.870 0.200 0.000 1.073 46 L CA -0.182 54.796 54.840 0.230 0.000 0.822 46 L CB 0.534 42.733 42.059 0.233 0.000 1.186 46 L HN 0.842 nan 8.230 nan 0.000 0.436 47 I N -0.658 120.028 120.570 0.193 0.000 3.956 47 I HA 0.385 4.555 4.170 0.001 0.000 0.333 47 I C 0.682 176.925 176.117 0.211 0.000 1.302 47 I CA 0.122 61.503 61.300 0.135 0.000 1.122 47 I CB 0.092 38.135 38.000 0.072 0.000 1.013 47 I HN 0.465 nan 8.210 nan 0.000 0.405 48 S N 0.186 116.085 115.700 0.331 0.000 2.683 48 S HA 0.159 4.629 4.470 0.001 0.000 0.269 48 S C 0.178 175.069 174.600 0.485 0.000 1.165 48 S CA -0.256 58.193 58.200 0.414 0.000 0.840 48 S CB 1.088 64.508 63.200 0.366 0.000 1.169 48 S HN 0.487 nan 8.310 nan 0.000 0.490 49 E N 0.490 120.853 120.200 0.271 0.000 2.442 49 E HA 0.024 4.374 4.350 0.001 0.000 0.195 49 E C 0.187 176.822 176.600 0.057 0.000 1.030 49 E CA 0.978 57.426 56.400 0.081 0.000 0.869 49 E CB -0.141 29.270 29.700 -0.483 0.000 0.857 49 E HN 0.537 nan 8.360 nan 0.000 0.505 50 D N -0.681 119.750 120.400 0.052 0.000 2.500 50 D HA 0.039 4.679 4.640 0.001 0.000 0.217 50 D C -0.712 175.447 176.300 -0.235 0.000 1.159 50 D CA -0.394 53.543 54.000 -0.104 0.000 0.828 50 D CB -0.360 40.332 40.800 -0.180 0.000 1.039 50 D HN 0.163 nan 8.370 nan 0.000 0.512 51 W N 0.678 122.025 121.300 0.078 0.000 2.739 51 W HA 0.589 5.249 4.660 0.000 0.000 0.331 51 W C -0.923 175.649 176.519 0.087 0.000 1.049 51 W CA -0.838 56.549 57.345 0.070 0.000 1.234 51 W CB 2.304 31.790 29.460 0.043 0.000 1.404 51 W HN -0.366 nan 8.180 nan 0.000 0.477 52 V N 4.179 124.308 119.914 0.358 0.000 2.656 52 V HA 0.485 4.605 4.120 0.001 0.000 0.307 52 V C -0.655 175.572 176.094 0.222 0.000 1.051 52 V CA -1.062 61.381 62.300 0.239 0.000 0.893 52 V CB 1.916 33.834 31.823 0.159 0.000 0.999 52 V HN 0.280 nan 8.190 nan 0.000 0.426 53 V N 3.814 123.817 119.914 0.147 0.000 2.612 53 V HA 0.827 4.948 4.120 0.001 0.000 0.301 53 V C 0.252 176.374 176.094 0.047 0.000 1.046 53 V CA 0.446 62.800 62.300 0.089 0.000 0.946 53 V CB 2.163 34.012 31.823 0.044 0.000 1.003 53 V HN 1.114 nan 8.190 nan 0.000 0.459 54 T N 2.888 117.446 114.554 0.007 0.000 2.647 54 T HA 0.724 5.074 4.350 0.001 0.000 0.302 54 T C -1.283 173.352 174.700 -0.107 0.000 1.389 54 T CA 0.272 62.343 62.100 -0.049 0.000 1.037 54 T CB 1.285 70.118 68.868 -0.059 0.000 1.755 54 T HN 1.050 nan 8.240 nan 0.000 0.467 55 A N -0.021 122.678 122.820 -0.201 0.000 2.337 55 A HA 0.855 5.175 4.320 0.001 0.000 0.331 55 A C 1.127 178.469 177.584 -0.402 0.000 1.137 55 A CA 0.209 52.045 52.037 -0.335 0.000 0.807 55 A CB 0.991 19.674 19.000 -0.528 0.000 1.250 55 A HN 1.169 nan 8.150 nan 0.000 0.468 56 A N 0.432 122.929 122.820 -0.538 0.000 1.898 56 A HA -0.033 4.287 4.320 0.001 0.000 0.214 56 A C 1.670 179.003 177.584 -0.420 0.000 1.183 56 A CA 1.443 53.124 52.037 -0.593 0.000 0.622 56 A CB -1.077 17.218 19.000 -1.176 0.000 0.824 56 A HN 1.088 nan 8.150 nan 0.000 0.444 57 H N -1.702 117.175 119.070 -0.321 0.000 2.566 57 H HA -0.073 4.484 4.556 0.000 0.000 0.285 57 H C 1.593 176.978 175.328 0.096 0.000 1.041 57 H CA 1.171 57.271 56.048 0.087 0.000 1.207 57 H CB -0.674 29.204 29.762 0.192 0.000 1.353 57 H HN 0.404 nan 8.280 nan 0.000 0.604 58 c N 0.776 119.252 118.600 -0.206 0.000 2.495 58 c HA 0.215 4.785 4.570 0.001 0.000 0.275 58 c C 1.748 175.952 174.090 0.190 0.000 1.392 58 c CA 0.780 57.121 56.329 0.019 0.000 1.766 58 c CB -0.921 41.524 42.510 -0.108 0.000 1.933 58 c HN 0.919 nan 8.230 nan 0.000 0.519 59 G N 1.646 110.502 108.800 0.093 0.000 2.367 59 G HA2 -0.178 3.782 3.960 0.001 0.000 0.295 59 G HA3 -0.178 3.782 3.960 0.001 0.000 0.295 59 G C -0.176 174.776 174.900 0.087 0.000 1.019 59 G CA 0.302 45.453 45.100 0.085 0.000 1.224 59 G HN 0.416 nan 8.290 nan 0.000 0.510 60 V N 1.670 121.653 119.914 0.115 0.000 2.649 60 V HA 0.533 4.653 4.120 0.001 0.000 0.292 60 V C 0.621 176.748 176.094 0.055 0.000 1.055 60 V CA -0.203 62.183 62.300 0.144 0.000 1.023 60 V CB 1.471 33.385 31.823 0.152 0.000 0.992 60 V HN 0.516 nan 8.190 nan 0.000 0.480 61 K N 1.876 122.298 120.400 0.037 0.000 2.340 61 K HA 0.416 4.737 4.320 0.001 0.000 0.244 61 K C 0.740 177.345 176.600 0.009 0.000 0.973 61 K CA -0.774 55.514 56.287 0.002 0.000 0.828 61 K CB 1.637 34.121 32.500 -0.026 0.000 1.226 61 K HN 0.523 nan 8.250 nan 0.000 0.437 62 T N 0.699 115.247 114.554 -0.009 0.000 2.946 62 T HA -0.127 4.223 4.350 0.001 0.000 0.271 62 T C 1.571 176.269 174.700 -0.003 0.000 1.104 62 T CA 1.720 63.814 62.100 -0.010 0.000 1.114 62 T CB -0.074 68.779 68.868 -0.024 0.000 0.867 62 T HN 0.643 nan 8.240 nan 0.000 0.513 63 S N 0.394 116.091 115.700 -0.005 0.000 2.562 63 S HA 0.014 4.484 4.470 0.001 0.000 0.221 63 S C 0.212 174.818 174.600 0.010 0.000 0.975 63 S CA -0.137 58.060 58.200 -0.005 0.000 0.918 63 S CB -0.052 63.136 63.200 -0.020 0.000 0.772 63 S HN 0.311 nan 8.310 nan 0.000 0.531 64 D N 1.592 122.012 120.400 0.033 0.000 2.181 64 D HA 0.422 5.062 4.640 0.001 0.000 0.248 64 D C 0.104 176.448 176.300 0.073 0.000 1.020 64 D CA -0.269 53.780 54.000 0.081 0.000 0.891 64 D CB 1.966 42.868 40.800 0.170 0.000 1.187 64 D HN 0.242 nan 8.370 nan 0.000 0.443 65 V N -1.304 118.656 119.914 0.076 0.000 2.975 65 V HA 0.679 4.799 4.120 0.001 0.000 0.318 65 V C -0.331 175.785 176.094 0.037 0.000 1.077 65 V CA -0.711 61.615 62.300 0.044 0.000 1.000 65 V CB 1.874 33.713 31.823 0.027 0.000 1.066 65 V HN 0.210 nan 8.190 nan 0.000 0.452 66 V N 3.059 122.988 119.914 0.024 0.000 2.326 66 V HA 0.369 4.490 4.120 0.001 0.000 0.281 66 V C -0.131 175.975 176.094 0.020 0.000 1.015 66 V CA -0.390 61.922 62.300 0.020 0.000 0.823 66 V CB 1.435 33.280 31.823 0.037 0.000 1.009 66 V HN 0.781 nan 8.190 nan 0.000 0.436 67 V N 5.000 124.915 119.914 0.001 0.000 2.406 67 V HA 0.730 4.851 4.120 0.001 0.000 0.272 67 V C 0.627 176.744 176.094 0.038 0.000 1.043 67 V CA -0.160 62.141 62.300 0.001 0.000 0.915 67 V CB 1.115 32.908 31.823 -0.049 0.000 0.988 67 V HN 0.906 nan 8.190 nan 0.000 0.466 68 A N 3.498 126.353 122.820 0.059 0.000 2.322 68 A HA 0.806 5.127 4.320 0.001 0.000 0.327 68 A C 1.113 178.750 177.584 0.088 0.000 1.134 68 A CA -0.122 51.968 52.037 0.089 0.000 0.831 68 A CB 1.060 20.121 19.000 0.101 0.000 1.288 68 A HN 1.989 nan 8.150 nan 0.000 0.472 69 G N -0.213 108.645 108.800 0.097 0.000 2.283 69 G HA2 -0.174 3.787 3.960 0.001 0.000 0.280 69 G HA3 -0.174 3.787 3.960 0.001 0.000 0.280 69 G C 0.019 174.992 174.900 0.123 0.000 1.029 69 G CA 1.088 46.240 45.100 0.087 0.000 0.840 69 G HN 1.199 nan 8.290 nan 0.000 0.505 70 E N -1.558 118.750 120.200 0.179 0.000 2.227 70 E HA 0.785 5.135 4.350 0.001 0.000 0.268 70 E C 0.502 177.351 176.600 0.416 0.000 0.990 70 E CA -0.910 55.627 56.400 0.228 0.000 0.856 70 E CB 0.833 30.611 29.700 0.130 0.000 1.159 70 E HN 0.390 nan 8.360 nan 0.000 0.401 71 F N 0.941 121.035 119.950 0.239 0.000 2.411 71 F HA 0.379 4.907 4.527 0.002 0.000 0.286 71 F C -0.635 175.357 175.800 0.320 0.000 0.858 71 F CA -0.209 57.940 58.000 0.249 0.000 1.080 71 F CB 0.829 39.886 39.000 0.095 0.000 0.961 71 F HN 0.471 nan 8.300 nan 0.000 0.742 72 D N 1.359 121.763 120.400 0.007 0.000 2.462 72 D HA 0.209 4.849 4.640 0.001 0.000 0.245 72 D C 0.234 176.525 176.300 -0.015 0.000 1.122 72 D CA -0.028 53.910 54.000 -0.102 0.000 0.864 72 D CB 1.826 42.614 40.800 -0.020 0.000 1.098 72 D HN 0.239 nan 8.370 nan 0.000 0.541 73 Q N 1.862 121.625 119.800 -0.062 0.000 2.541 73 Q HA 0.104 4.444 4.340 0.001 0.000 0.215 73 Q C 1.615 177.547 176.000 -0.113 0.000 0.977 73 Q CA 0.891 56.589 55.803 -0.174 0.000 0.934 73 Q CB 0.285 28.815 28.738 -0.346 0.000 0.988 73 Q HN 0.686 nan 8.270 nan 0.000 0.521 74 G N -0.493 108.271 108.800 -0.060 0.000 2.752 74 G HA2 -0.182 3.778 3.960 0.001 0.000 0.209 74 G HA3 -0.182 3.778 3.960 0.001 0.000 0.209 74 G C 0.993 175.874 174.900 -0.033 0.000 1.392 74 G CA 1.091 46.169 45.100 -0.037 0.000 0.873 74 G HN 0.490 nan 8.290 nan 0.000 0.586 75 S N -1.277 114.419 115.700 -0.007 0.000 3.385 75 S HA 0.271 4.741 4.470 0.001 0.000 0.176 75 S C -0.264 174.347 174.600 0.018 0.000 0.851 75 S CA 0.589 58.787 58.200 -0.002 0.000 1.039 75 S CB 0.057 63.261 63.200 0.006 0.000 1.241 75 S HN 0.265 nan 8.310 nan 0.000 0.859 76 D N 2.501 122.924 120.400 0.038 0.000 3.284 76 D HA -0.095 4.545 4.640 0.001 0.000 0.205 76 D C -0.881 175.447 176.300 0.046 0.000 1.175 76 D CA 0.577 54.612 54.000 0.058 0.000 0.970 76 D CB -0.855 40.012 40.800 0.112 0.000 0.803 76 D HN 0.584 nan 8.370 nan 0.000 0.386 77 E N 1.522 121.739 120.200 0.028 0.000 3.187 77 E HA -0.053 4.297 4.350 0.001 0.000 0.297 77 E C 0.878 177.494 176.600 0.027 0.000 1.515 77 E CA 0.024 56.435 56.400 0.019 0.000 1.641 77 E CB -0.169 29.538 29.700 0.010 0.000 1.314 77 E HN 0.469 nan 8.360 nan 0.000 0.462 78 E N 1.482 121.708 120.200 0.043 0.000 2.404 78 E HA -0.032 4.319 4.350 0.001 0.000 0.261 78 E C -0.156 176.466 176.600 0.037 0.000 1.074 78 E CA -0.670 55.758 56.400 0.046 0.000 0.917 78 E CB 0.398 30.144 29.700 0.078 0.000 0.965 78 E HN 0.120 nan 8.360 nan 0.000 0.433 79 N N 2.665 121.383 118.700 0.030 0.000 2.400 79 N HA 0.096 4.836 4.740 0.001 0.000 0.278 79 N C -0.313 175.218 175.510 0.035 0.000 1.247 79 N CA -0.100 52.966 53.050 0.027 0.000 0.970 79 N CB -0.552 37.949 38.487 0.023 0.000 1.312 79 N HN 0.480 nan 8.380 nan 0.000 0.488 80 I N -1.757 118.832 120.570 0.030 0.000 2.493 80 I HA 0.400 4.571 4.170 0.001 0.000 0.298 80 I C -0.366 175.768 176.117 0.027 0.000 0.998 80 I CA -1.044 60.276 61.300 0.034 0.000 1.137 80 I CB 1.671 39.685 38.000 0.023 0.000 1.310 80 I HN 0.263 nan 8.210 nan 0.000 0.445 81 Q N 4.788 124.610 119.800 0.036 0.000 2.325 81 Q HA 0.548 4.888 4.340 0.001 0.000 0.262 81 Q C -1.023 174.993 176.000 0.027 0.000 0.968 81 Q CA -1.029 54.794 55.803 0.033 0.000 0.877 81 Q CB 2.234 31.001 28.738 0.049 0.000 1.253 81 Q HN 0.628 nan 8.270 nan 0.000 0.448 82 V N 4.603 124.526 119.914 0.015 0.000 2.299 82 V HA 0.159 4.279 4.120 0.001 0.000 0.255 82 V C 0.292 176.394 176.094 0.013 0.000 1.100 82 V CA -0.361 61.944 62.300 0.009 0.000 0.938 82 V CB -0.804 31.018 31.823 -0.001 0.000 1.139 82 V HN 0.660 nan 8.190 nan 0.000 0.490 83 L N 3.354 124.590 121.223 0.021 0.000 2.452 83 L HA 0.398 4.738 4.340 0.001 0.000 0.267 83 L C 0.438 177.314 176.870 0.011 0.000 1.188 83 L CA -0.061 54.790 54.840 0.018 0.000 0.821 83 L CB 0.416 42.493 42.059 0.030 0.000 1.102 83 L HN 0.450 nan 8.230 nan 0.000 0.470 84 K N 1.655 122.055 120.400 0.001 0.000 2.156 84 K HA 0.609 4.930 4.320 0.001 0.000 0.254 84 K C -0.909 175.683 176.600 -0.013 0.000 0.950 84 K CA -0.443 55.842 56.287 -0.003 0.000 0.849 84 K CB 1.456 33.951 32.500 -0.009 0.000 1.100 84 K HN 0.369 nan 8.250 nan 0.000 0.434 85 I N 2.685 123.250 120.570 -0.008 0.000 2.359 85 I HA 0.257 4.428 4.170 0.001 0.000 0.294 85 I C 0.550 176.650 176.117 -0.028 0.000 0.987 85 I CA -0.261 61.029 61.300 -0.016 0.000 1.225 85 I CB 1.903 39.907 38.000 0.006 0.000 1.366 85 I HN 0.771 nan 8.210 nan 0.000 0.466 86 A N 5.181 127.973 122.820 -0.047 0.000 1.963 86 A HA 0.269 4.590 4.320 0.001 0.000 0.207 86 A C 0.751 178.309 177.584 -0.045 0.000 1.243 86 A CA 0.497 52.506 52.037 -0.046 0.000 0.728 86 A CB 0.392 19.357 19.000 -0.058 0.000 0.895 86 A HN 0.726 nan 8.150 nan 0.000 0.467 87 Q N -0.839 118.938 119.800 -0.039 0.000 2.484 87 Q HA 0.631 4.971 4.340 0.001 0.000 0.285 87 Q C -1.855 174.114 176.000 -0.051 0.000 1.097 87 Q CA -0.666 55.096 55.803 -0.068 0.000 0.802 87 Q CB 2.615 31.387 28.738 0.057 0.000 1.444 87 Q HN 0.089 nan 8.270 nan 0.000 0.429 88 V N 1.728 121.507 119.914 -0.226 0.000 2.569 88 V HA 0.433 4.553 4.120 0.001 0.000 0.301 88 V C -1.467 174.455 176.094 -0.286 0.000 1.044 88 V CA -0.562 61.683 62.300 -0.091 0.000 0.874 88 V CB 1.280 33.065 31.823 -0.063 0.000 1.002 88 V HN 0.599 nan 8.190 nan 0.000 0.424 89 F N 3.667 123.693 119.950 0.126 0.000 2.359 89 F HA 0.458 4.985 4.527 0.001 0.000 0.370 89 F C 0.390 176.234 175.800 0.073 0.000 1.077 89 F CA -0.577 57.493 58.000 0.116 0.000 1.136 89 F CB 1.320 40.420 39.000 0.167 0.000 1.387 89 F HN 0.294 nan 8.300 nan 0.000 0.468 90 K N 3.338 123.822 120.400 0.141 0.000 2.285 90 K HA 0.106 4.426 4.320 0.001 0.000 0.286 90 K C 0.413 177.085 176.600 0.121 0.000 1.072 90 K CA -0.505 55.839 56.287 0.095 0.000 0.913 90 K CB 0.447 32.989 32.500 0.069 0.000 1.067 90 K HN 0.500 nan 8.250 nan 0.000 0.479 91 N N 5.192 123.951 118.700 0.098 0.000 2.225 91 N HA -0.084 4.656 4.740 0.001 0.000 0.257 91 N C -1.639 173.963 175.510 0.152 0.000 1.252 91 N CA -0.691 52.427 53.050 0.114 0.000 0.833 91 N CB 0.928 39.469 38.487 0.091 0.000 1.068 91 N HN 0.476 nan 8.380 nan 0.000 0.468 92 P HA 0.019 nan 4.420 nan 0.000 0.236 92 P C 0.176 177.553 177.300 0.129 0.000 1.177 92 P CA 0.968 64.144 63.100 0.125 0.000 0.773 92 P CB 0.294 32.051 31.700 0.096 0.000 0.878 93 K N -0.729 119.754 120.400 0.138 0.000 2.504 93 K HA 0.125 4.445 4.320 0.001 0.000 0.199 93 K C -0.035 176.665 176.600 0.168 0.000 1.028 93 K CA -0.272 56.088 56.287 0.123 0.000 1.164 93 K CB -0.296 32.263 32.500 0.099 0.000 0.877 93 K HN 0.126 nan 8.250 nan 0.000 0.508 94 F N 1.986 121.969 119.950 0.055 0.000 2.427 94 F HA 0.301 4.829 4.527 0.001 0.000 0.346 94 F C -0.413 175.430 175.800 0.072 0.000 1.120 94 F CA -0.875 57.163 58.000 0.063 0.000 1.033 94 F CB 0.624 39.664 39.000 0.067 0.000 1.126 94 F HN -0.080 nan 8.300 nan 0.000 0.462 95 N N 6.044 124.257 118.700 -0.811 0.000 2.457 95 N HA 0.296 5.036 4.740 0.001 0.000 0.290 95 N C 0.109 175.088 175.510 -0.885 0.000 1.232 95 N CA -0.687 51.989 53.050 -0.623 0.000 0.852 95 N CB 1.510 39.883 38.487 -0.190 0.000 1.313 95 N HN 0.572 nan 8.380 nan 0.000 0.522 96 M N 0.183 119.561 119.600 -0.371 0.000 2.495 96 M HA 0.133 4.614 4.480 0.001 0.000 0.237 96 M C 0.596 176.903 176.300 0.011 0.000 1.131 96 M CA 0.189 55.391 55.300 -0.164 0.000 1.032 96 M CB -0.698 31.888 32.600 -0.022 0.000 1.513 96 M HN 0.472 nan 8.290 nan 0.000 0.488 97 F N 0.779 120.618 119.950 -0.186 0.000 2.343 97 F HA 0.040 4.568 4.527 0.001 0.000 0.286 97 F C 2.195 177.938 175.800 -0.095 0.000 1.057 97 F CA 1.591 59.525 58.000 -0.110 0.000 1.365 97 F CB -0.240 38.705 39.000 -0.090 0.000 1.114 97 F HN 0.169 nan 8.300 nan 0.000 0.545 98 T N -2.313 112.107 114.554 -0.223 0.000 3.040 98 T HA 0.205 4.555 4.350 0.001 0.000 0.250 98 T C 0.528 175.141 174.700 -0.145 0.000 1.058 98 T CA 0.477 62.409 62.100 -0.281 0.000 0.988 98 T CB -0.709 68.033 68.868 -0.210 0.000 0.993 98 T HN -0.051 nan 8.240 nan 0.000 0.519 99 V N 2.195 122.016 119.914 -0.155 0.000 5.843 99 V HA -0.238 3.883 4.120 0.001 0.000 0.164 99 V C 0.428 176.615 176.094 0.154 0.000 0.715 99 V CA 0.882 63.183 62.300 0.001 0.000 0.516 99 V CB -1.998 29.893 31.823 0.115 0.000 0.318 99 V HN 0.600 nan 8.190 nan 0.000 0.397 100 R N 1.936 122.542 120.500 0.178 0.000 2.902 100 R HA 0.530 4.870 4.340 0.001 0.000 0.258 100 R C 0.938 177.424 176.300 0.311 0.000 1.071 100 R CA -0.798 55.412 56.100 0.182 0.000 1.024 100 R CB 0.826 31.177 30.300 0.085 0.000 1.184 100 R HN 0.612 nan 8.270 nan 0.000 0.492 101 N N 1.728 120.540 118.700 0.186 0.000 2.702 101 N HA -0.220 4.520 4.740 0.001 0.000 0.255 101 N C -0.937 174.657 175.510 0.140 0.000 0.983 101 N CA 0.877 54.017 53.050 0.149 0.000 0.768 101 N CB -0.773 37.800 38.487 0.143 0.000 0.918 101 N HN 0.588 nan 8.380 nan 0.000 0.540 102 D N 1.141 121.606 120.400 0.108 0.000 2.541 102 D HA 0.337 4.977 4.640 0.001 0.000 0.231 102 D C -0.034 176.174 176.300 -0.153 0.000 1.163 102 D CA 0.175 54.101 54.000 -0.123 0.000 1.077 102 D CB -0.292 40.537 40.800 0.048 0.000 1.110 102 D HN 0.470 nan 8.370 nan 0.000 0.499 103 I N 0.965 121.435 120.570 -0.168 0.000 2.722 103 I HA 0.411 4.582 4.170 0.001 0.000 0.295 103 I C -1.240 174.823 176.117 -0.090 0.000 1.161 103 I CA -0.235 61.003 61.300 -0.104 0.000 1.032 103 I CB 2.231 40.207 38.000 -0.040 0.000 1.244 103 I HN -0.042 nan 8.210 nan 0.000 0.421 104 T N 7.086 121.609 114.554 -0.053 0.000 3.032 104 T HA 0.493 4.843 4.350 0.001 0.000 0.312 104 T C -1.056 173.700 174.700 0.092 0.000 1.078 104 T CA -0.434 61.676 62.100 0.017 0.000 1.028 104 T CB 1.514 70.365 68.868 -0.029 0.000 1.091 104 T HN 0.343 nan 8.240 nan 0.000 0.457 105 L N 3.566 124.912 121.223 0.204 0.000 2.296 105 L HA 0.619 4.960 4.340 0.001 0.000 0.286 105 L C -0.800 176.365 176.870 0.491 0.000 1.023 105 L CA -0.846 54.191 54.840 0.329 0.000 0.812 105 L CB 1.144 43.358 42.059 0.258 0.000 1.223 105 L HN 0.416 nan 8.230 nan 0.000 0.421 106 L N 3.695 125.167 121.223 0.415 0.000 2.317 106 L HA 0.510 4.850 4.340 0.001 0.000 0.281 106 L C -0.333 176.602 176.870 0.108 0.000 1.024 106 L CA -0.658 54.342 54.840 0.265 0.000 0.810 106 L CB 1.706 43.851 42.059 0.143 0.000 1.240 106 L HN 0.414 nan 8.230 nan 0.000 0.427 107 K N 3.712 124.057 120.400 -0.093 0.000 2.265 107 K HA 0.588 4.908 4.320 0.001 0.000 0.267 107 K C -1.077 175.380 176.600 -0.237 0.000 0.994 107 K CA -0.325 55.672 56.287 -0.483 0.000 0.860 107 K CB 0.842 33.031 32.500 -0.520 0.000 1.099 107 K HN 0.462 nan 8.250 nan 0.000 0.448 108 L N 4.005 125.087 121.223 -0.234 0.000 2.350 108 L HA 0.402 4.742 4.340 0.001 0.000 0.275 108 L C 1.276 178.074 176.870 -0.120 0.000 1.099 108 L CA -0.475 54.292 54.840 -0.120 0.000 0.808 108 L CB 1.410 43.426 42.059 -0.071 0.000 1.149 108 L HN 0.851 nan 8.230 nan 0.000 0.442 109 A N 1.827 124.602 122.820 -0.074 0.000 1.872 109 A HA 0.003 4.324 4.320 0.001 0.000 0.214 109 A C 1.071 178.622 177.584 -0.054 0.000 1.187 109 A CA 1.291 53.292 52.037 -0.060 0.000 0.614 109 A CB -0.467 18.510 19.000 -0.039 0.000 0.826 109 A HN 0.765 nan 8.150 nan 0.000 0.442 110 T N -0.564 113.966 114.554 -0.041 0.000 2.829 110 T HA 0.595 4.945 4.350 0.001 0.000 0.282 110 T C -2.772 171.909 174.700 -0.032 0.000 0.990 110 T CA -2.091 59.991 62.100 -0.031 0.000 1.028 110 T CB 2.041 70.900 68.868 -0.015 0.000 0.951 110 T HN 0.160 nan 8.240 nan 0.000 0.460 111 P HA 0.557 nan 4.420 nan 0.000 0.281 111 P C -1.059 176.241 177.300 0.001 0.000 1.281 111 P CA -0.797 62.282 63.100 -0.034 0.000 0.811 111 P CB 0.762 32.421 31.700 -0.068 0.000 1.154 112 A N 0.679 123.520 122.820 0.035 0.000 2.306 112 A HA 0.343 4.664 4.320 0.001 0.000 0.314 112 A C 0.056 177.691 177.584 0.085 0.000 1.164 112 A CA -0.521 51.582 52.037 0.111 0.000 0.822 112 A CB 0.249 19.396 19.000 0.245 0.000 1.130 112 A HN 0.433 nan 8.150 nan 0.000 0.496 113 Q N 2.175 122.045 119.800 0.117 0.000 2.377 113 Q HA 0.227 4.568 4.340 0.001 0.000 0.249 113 Q C -0.968 175.196 176.000 0.273 0.000 1.005 113 Q CA -0.155 55.710 55.803 0.104 0.000 0.912 113 Q CB 0.462 29.240 28.738 0.068 0.000 1.223 113 Q HN 0.597 nan 8.270 nan 0.000 0.459 114 F N 1.391 121.366 119.950 0.042 0.000 2.595 114 F HA 0.046 4.573 4.527 0.000 0.000 0.359 114 F C 1.410 177.230 175.800 0.035 0.000 1.147 114 F CA -0.013 58.016 58.000 0.048 0.000 1.341 114 F CB 0.321 39.355 39.000 0.056 0.000 1.104 114 F HN 0.525 nan 8.300 nan 0.000 0.603 115 S N 0.764 116.573 115.700 0.182 0.000 2.761 115 S HA 0.263 4.733 4.470 0.001 0.000 0.290 115 S C 0.538 175.156 174.600 0.029 0.000 1.222 115 S CA -0.679 57.577 58.200 0.093 0.000 0.954 115 S CB 1.011 64.256 63.200 0.075 0.000 1.281 115 S HN 0.489 nan 8.310 nan 0.000 0.527 116 E N 0.849 121.054 120.200 0.007 0.000 2.153 116 E HA -0.066 4.284 4.350 0.001 0.000 0.194 116 E C 1.051 177.616 176.600 -0.058 0.000 0.988 116 E CA 1.727 58.110 56.400 -0.028 0.000 0.811 116 E CB -0.169 29.513 29.700 -0.031 0.000 0.746 116 E HN 0.759 nan 8.360 nan 0.000 0.466 117 T N -2.603 111.928 114.554 -0.039 0.000 3.174 117 T HA 0.309 4.660 4.350 0.001 0.000 0.269 117 T C -0.140 174.539 174.700 -0.035 0.000 1.017 117 T CA -0.451 61.618 62.100 -0.052 0.000 0.899 117 T CB 0.421 69.275 68.868 -0.024 0.000 1.077 117 T HN -0.159 nan 8.240 nan 0.000 0.552 118 V N 1.623 121.517 119.914 -0.034 0.000 2.663 118 V HA 0.723 4.843 4.120 0.001 0.000 0.286 118 V C -0.462 175.531 176.094 -0.169 0.000 1.085 118 V CA -0.482 61.800 62.300 -0.030 0.000 0.916 118 V CB 1.033 32.904 31.823 0.079 0.000 1.039 118 V HN 0.600 nan 8.190 nan 0.000 0.453 119 S N 3.724 119.237 115.700 -0.312 0.000 2.776 119 S HA 0.996 5.466 4.470 0.001 0.000 0.292 119 S C -0.546 173.754 174.600 -0.500 0.000 1.187 119 S CA -0.050 57.709 58.200 -0.735 0.000 0.834 119 S CB 2.220 65.225 63.200 -0.324 0.000 1.199 119 S HN 1.735 nan 8.310 nan 0.000 0.514 120 A N 0.211 122.740 122.820 -0.484 0.000 2.299 120 A HA 0.849 5.170 4.320 0.001 0.000 0.332 120 A C -0.439 177.183 177.584 0.063 0.000 1.131 120 A CA -0.700 51.309 52.037 -0.047 0.000 0.844 120 A CB 1.350 20.391 19.000 0.069 0.000 1.251 120 A HN 1.505 nan 8.150 nan 0.000 0.486 121 V N 0.830 120.714 119.914 -0.050 0.000 2.532 121 V HA 0.562 4.683 4.120 0.001 0.000 0.295 121 V C 0.669 176.599 176.094 -0.273 0.000 1.041 121 V CA -0.158 61.875 62.300 -0.445 0.000 0.926 121 V CB 1.701 32.882 31.823 -1.071 0.000 0.992 121 V HN 1.113 nan 8.190 nan 0.000 0.457 122 S N 5.857 121.391 115.700 -0.277 0.000 2.549 122 S HA 0.447 4.917 4.470 0.001 0.000 0.283 122 S C -0.410 174.109 174.600 -0.136 0.000 1.320 122 S CA -0.322 57.791 58.200 -0.146 0.000 1.058 122 S CB -0.020 63.116 63.200 -0.106 0.000 0.882 122 S HN 0.595 nan 8.310 nan 0.000 0.498 123 L N 5.418 126.595 121.223 -0.076 0.000 2.352 123 L HA 0.597 4.937 4.340 0.001 0.000 0.269 123 L C -1.590 175.272 176.870 -0.012 0.000 1.034 123 L CA -1.831 52.976 54.840 -0.054 0.000 0.806 123 L CB 1.002 43.028 42.059 -0.055 0.000 1.244 123 L HN 0.589 nan 8.230 nan 0.000 0.447 124 P HA 0.376 nan 4.420 nan 0.000 0.301 124 P C -1.544 175.760 177.300 0.007 0.000 1.309 124 P CA -0.782 62.349 63.100 0.051 0.000 0.782 124 P CB 0.766 32.565 31.700 0.164 0.000 1.282 125 N N -0.943 117.750 118.700 -0.012 0.000 2.430 125 N HA 0.139 4.879 4.740 0.001 0.000 0.298 125 N C 1.259 176.754 175.510 -0.025 0.000 1.130 125 N CA -0.502 52.532 53.050 -0.026 0.000 0.894 125 N CB 1.621 40.085 38.487 -0.038 0.000 1.209 125 N HN 0.019 nan 8.380 nan 0.000 0.503 126 V N 0.141 120.040 119.914 -0.024 0.000 2.764 126 V HA -0.214 3.906 4.120 0.001 0.000 0.261 126 V C 0.841 176.919 176.094 -0.026 0.000 1.108 126 V CA 1.642 63.930 62.300 -0.020 0.000 1.129 126 V CB -0.642 31.168 31.823 -0.021 0.000 0.701 126 V HN 0.654 nan 8.190 nan 0.000 0.495 127 D N -1.587 118.790 120.400 -0.039 0.000 2.395 127 D HA 0.138 4.778 4.640 0.001 0.000 0.213 127 D C 0.009 176.261 176.300 -0.081 0.000 1.110 127 D CA -0.171 53.799 54.000 -0.050 0.000 0.835 127 D CB 0.268 41.041 40.800 -0.045 0.000 0.965 127 D HN 0.352 nan 8.370 nan 0.000 0.505 128 D N 1.221 121.562 120.400 -0.099 0.000 2.255 128 D HA 0.411 5.051 4.640 0.001 0.000 0.249 128 D C -0.783 175.370 176.300 -0.247 0.000 1.078 128 D CA 0.171 54.054 54.000 -0.194 0.000 0.896 128 D CB 1.592 42.278 40.800 -0.190 0.000 1.194 128 D HN -0.144 nan 8.370 nan 0.000 0.429 129 D N 0.592 120.752 120.400 -0.400 0.000 2.934 129 D HA 0.291 4.932 4.640 0.001 0.000 0.230 129 D C -1.406 174.583 176.300 -0.519 0.000 1.204 129 D CA -0.549 53.256 54.000 -0.326 0.000 0.873 129 D CB 0.791 41.510 40.800 -0.135 0.000 1.645 129 D HN 0.057 nan 8.370 nan 0.000 0.502 130 F N 3.636 123.578 119.950 -0.014 0.000 2.291 130 F HA 0.357 4.883 4.527 -0.001 0.000 0.368 130 F C -1.357 174.438 175.800 -0.008 0.000 1.085 130 F CA -1.527 56.466 58.000 -0.011 0.000 1.165 130 F CB 0.566 39.558 39.000 -0.013 0.000 1.429 130 F HN 0.006 nan 8.300 nan 0.000 0.503 131 P HA 0.001 nan 4.420 nan 0.000 0.267 131 P C -2.601 174.740 177.300 0.068 0.000 1.195 131 P CA -0.873 62.258 63.100 0.051 0.000 0.773 131 P CB -0.097 31.614 31.700 0.020 0.000 0.837 132 P HA 0.185 nan 4.420 nan 0.000 0.267 132 P C 0.977 178.297 177.300 0.034 0.000 1.205 132 P CA 0.907 64.030 63.100 0.038 0.000 0.765 132 P CB 0.172 31.887 31.700 0.025 0.000 0.828 133 G N 1.749 110.569 108.800 0.033 0.000 2.259 133 G HA2 -0.203 3.757 3.960 0.001 0.000 0.217 133 G HA3 -0.203 3.757 3.960 0.001 0.000 0.217 133 G C 0.344 175.265 174.900 0.035 0.000 1.001 133 G CA 0.097 45.214 45.100 0.028 0.000 0.627 133 G HN 0.831 nan 8.290 nan 0.000 0.501 134 T N -0.018 114.567 114.554 0.052 0.000 2.919 134 T HA 0.572 4.922 4.350 0.001 0.000 0.302 134 T C 0.397 175.125 174.700 0.047 0.000 1.031 134 T CA 0.084 62.222 62.100 0.063 0.000 1.127 134 T CB 1.935 70.869 68.868 0.110 0.000 0.952 134 T HN 0.887 nan 8.240 nan 0.000 0.540 135 V N 3.479 123.417 119.914 0.041 0.000 2.465 135 V HA 0.444 4.564 4.120 0.001 0.000 0.279 135 V C 0.495 176.599 176.094 0.017 0.000 1.045 135 V CA -0.731 61.584 62.300 0.024 0.000 0.938 135 V CB 0.399 32.239 31.823 0.028 0.000 0.986 135 V HN 1.183 nan 8.190 nan 0.000 0.467 136 C N 3.006 122.296 119.300 -0.016 0.000 3.044 136 C HA 0.951 5.412 4.460 0.001 0.000 0.315 136 C C 0.450 175.403 174.990 -0.061 0.000 1.320 136 C CA -0.870 58.118 59.018 -0.050 0.000 1.582 136 C CB 1.650 29.316 27.740 -0.123 0.000 2.039 136 C HN 1.010 nan 8.230 nan 0.000 0.466 137 A N 0.453 123.217 122.820 -0.094 0.000 2.330 137 A HA 0.898 5.218 4.320 0.001 0.000 0.329 137 A C -0.487 176.937 177.584 -0.267 0.000 1.135 137 A CA -0.257 51.669 52.037 -0.185 0.000 0.817 137 A CB 1.345 20.188 19.000 -0.263 0.000 1.269 137 A HN 0.877 nan 8.150 nan 0.000 0.469 138 T N 0.341 114.708 114.554 -0.311 0.000 2.952 138 T HA 0.708 5.058 4.350 0.001 0.000 0.305 138 T C -0.661 173.811 174.700 -0.381 0.000 1.064 138 T CA 0.120 62.049 62.100 -0.285 0.000 1.008 138 T CB 1.123 69.889 68.868 -0.170 0.000 1.078 138 T HN 1.230 nan 8.240 nan 0.000 0.459 139 T N 0.842 115.166 114.554 -0.384 0.000 2.906 139 T HA 0.959 5.309 4.350 0.001 0.000 0.295 139 T C 0.104 174.628 174.700 -0.295 0.000 1.075 139 T CA -0.473 61.364 62.100 -0.438 0.000 1.005 139 T CB 1.768 70.243 68.868 -0.656 0.000 1.136 139 T HN 1.215 nan 8.240 nan 0.000 0.498 140 G N -0.589 107.985 108.800 -0.377 0.000 2.320 140 G HA2 0.336 4.296 3.960 0.001 0.000 0.297 140 G HA3 0.336 4.296 3.960 0.001 0.000 0.297 140 G C -1.276 173.398 174.900 -0.376 0.000 1.344 140 G CA -0.885 44.058 45.100 -0.261 0.000 0.851 140 G HN 0.682 nan 8.290 nan 0.000 0.567 141 W N 0.682 121.927 121.300 -0.093 0.000 3.223 141 W HA 0.371 5.032 4.660 0.001 0.000 0.389 141 W C 1.511 177.973 176.519 -0.094 0.000 1.118 141 W CA 0.431 57.665 57.345 -0.185 0.000 1.902 141 W CB 0.638 29.815 29.460 -0.471 0.000 1.094 141 W HN 1.735 nan 8.180 nan 0.000 0.666 142 G N 2.163 111.034 108.800 0.119 0.000 2.179 142 G HA2 -0.286 3.674 3.960 0.001 0.000 0.257 142 G HA3 -0.286 3.674 3.960 0.001 0.000 0.257 142 G C 0.192 175.181 174.900 0.147 0.000 1.010 142 G CA 0.102 45.261 45.100 0.097 0.000 0.736 142 G HN 0.009 nan 8.290 nan 0.000 0.513 143 K N 1.553 122.099 120.400 0.243 0.000 2.292 143 K HA 0.527 4.847 4.320 0.001 0.000 0.270 143 K C 0.622 177.338 176.600 0.192 0.000 1.062 143 K CA 0.341 56.776 56.287 0.247 0.000 0.916 143 K CB 0.769 33.503 32.500 0.391 0.000 1.166 143 K HN 0.483 nan 8.250 nan 0.000 0.458 144 T N -0.206 114.436 114.554 0.147 0.000 2.925 144 T HA 0.417 4.767 4.350 0.001 0.000 0.285 144 T C 0.989 175.776 174.700 0.145 0.000 1.021 144 T CA -0.697 61.487 62.100 0.139 0.000 1.042 144 T CB 2.179 71.103 68.868 0.095 0.000 1.037 144 T HN 0.343 nan 8.240 nan 0.000 0.481 145 K N 0.280 120.790 120.400 0.184 0.000 2.168 145 K HA 0.335 4.655 4.320 0.001 0.000 0.201 145 K C 0.696 177.355 176.600 0.099 0.000 1.049 145 K CA 1.060 57.459 56.287 0.187 0.000 0.974 145 K CB -0.135 32.560 32.500 0.325 0.000 0.792 145 K HN 0.776 nan 8.250 nan 0.000 0.463 146 Y N 0.000 120.311 120.300 0.018 0.000 2.660 146 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 146 Y CA 0.000 58.078 58.100 -0.037 0.000 1.940 146 Y CB 0.000 38.406 38.460 -0.090 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758