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 1mtn_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.123 176.117 0.009 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.002 0.000 1.566 16 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 17 V N 5.665 125.589 119.914 0.016 0.000 2.370 17 V HA 0.462 4.582 4.120 0.000 0.000 0.279 17 V C 0.411 176.512 176.094 0.011 0.000 1.029 17 V CA -0.281 62.034 62.300 0.024 0.000 0.870 17 V CB 1.232 33.079 31.823 0.040 0.000 0.984 17 V HN 0.933 nan 8.190 nan 0.000 0.451 18 N N 2.824 121.530 118.700 0.010 0.000 2.869 18 N HA -0.131 4.609 4.740 0.000 0.000 0.249 18 N C 0.260 175.769 175.510 -0.001 0.000 1.104 18 N CA 1.160 54.213 53.050 0.006 0.000 0.760 18 N CB -0.894 37.597 38.487 0.007 0.000 1.108 18 N HN 0.966 nan 8.380 nan 0.000 0.555 19 G N -0.336 108.459 108.800 -0.008 0.000 2.568 19 G HA2 0.612 4.572 3.960 0.000 0.000 0.293 19 G HA3 0.612 4.572 3.960 0.000 0.000 0.293 19 G C -0.203 174.695 174.900 -0.004 0.000 1.347 19 G CA -0.315 44.777 45.100 -0.014 0.000 1.039 19 G HN 0.314 nan 8.290 nan 0.000 0.523 20 E N -1.017 119.185 120.200 0.004 0.000 2.320 20 E HA 0.376 4.726 4.350 0.000 0.000 0.264 20 E C -0.833 175.783 176.600 0.028 0.000 0.923 20 E CA -0.741 55.671 56.400 0.020 0.000 0.796 20 E CB 2.124 31.845 29.700 0.035 0.000 1.262 20 E HN 0.488 nan 8.360 nan 0.000 0.428 21 E N 0.980 121.205 120.200 0.041 0.000 2.360 21 E HA 0.340 4.690 4.350 0.000 0.000 0.269 21 E C -0.967 175.710 176.600 0.129 0.000 1.022 21 E CA -0.422 56.018 56.400 0.067 0.000 0.887 21 E CB 0.907 30.649 29.700 0.070 0.000 0.990 21 E HN 0.559 nan 8.360 nan 0.000 0.426 22 A N 3.827 126.768 122.820 0.203 0.000 2.293 22 A HA 0.349 4.669 4.320 0.000 0.000 0.302 22 A C -0.330 177.346 177.584 0.155 0.000 1.119 22 A CA -0.736 51.440 52.037 0.232 0.000 0.823 22 A CB 1.102 20.320 19.000 0.364 0.000 1.097 22 A HN 0.527 nan 8.150 nan 0.000 0.491 23 V N 3.103 122.991 119.914 -0.043 0.000 2.599 23 V HA 0.118 4.238 4.120 0.000 0.000 0.300 23 V C -1.971 173.891 176.094 -0.386 0.000 1.034 23 V CA -0.600 61.578 62.300 -0.203 0.000 1.115 23 V CB 0.414 32.094 31.823 -0.238 0.000 0.934 23 V HN 0.744 nan 8.190 nan 0.000 0.485 24 P HA 0.226 nan 4.420 nan 0.000 0.266 24 P C 0.859 177.874 177.300 -0.476 0.000 1.215 24 P CA 1.169 63.719 63.100 -0.918 0.000 0.763 24 P CB 0.567 31.552 31.700 -1.191 0.000 0.806 25 G N 2.828 111.423 108.800 -0.342 0.000 2.176 25 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 25 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 25 G C 1.007 175.683 174.900 -0.373 0.000 0.979 25 G CA 0.462 45.398 45.100 -0.272 0.000 0.641 25 G HN 0.509 nan 8.290 nan 0.000 0.530 26 S N -1.536 113.855 115.700 -0.516 0.000 2.489 26 S HA 0.153 4.623 4.470 0.000 0.000 0.228 26 S C 0.583 174.535 174.600 -1.079 0.000 0.995 26 S CA 0.645 58.370 58.200 -0.792 0.000 0.934 26 S CB -0.184 62.440 63.200 -0.960 0.000 0.771 26 S HN 0.629 nan 8.310 nan 0.000 0.522 27 W N 2.118 123.121 121.300 -0.495 0.000 2.416 27 W HA 0.444 5.104 4.660 0.000 0.000 0.294 27 W C -2.464 173.492 176.519 -0.939 0.000 0.966 27 W CA -2.083 54.733 57.345 -0.882 0.000 1.686 27 W CB 1.021 30.133 29.460 -0.580 0.000 1.612 27 W HN 0.026 nan 8.180 nan 0.000 0.420 28 P HA -0.070 nan 4.420 nan 0.000 0.240 28 P C 0.863 177.983 177.300 -0.300 0.000 1.190 28 P CA 0.939 63.760 63.100 -0.466 0.000 0.781 28 P CB 0.043 31.550 31.700 -0.321 0.000 0.931 29 W N -0.380 120.946 121.300 0.043 0.000 3.003 29 W HA 0.302 4.962 4.660 0.000 0.000 0.257 29 W C 0.625 177.181 176.519 0.062 0.000 1.308 29 W CA -0.397 56.959 57.345 0.018 0.000 1.529 29 W CB -1.562 27.905 29.460 0.012 0.000 1.115 29 W HN -0.137 nan 8.180 nan 0.000 0.659 30 Q N 3.132 122.946 119.800 0.023 0.000 2.337 30 Q HA 0.223 4.563 4.340 0.000 0.000 0.255 30 Q C 0.050 176.169 176.000 0.198 0.000 1.205 30 Q CA -0.110 55.765 55.803 0.120 0.000 0.902 30 Q CB 0.262 28.977 28.738 -0.037 0.000 1.433 30 Q HN 0.280 nan 8.270 nan 0.000 0.471 31 V N 1.032 121.083 119.914 0.228 0.000 3.336 31 V HA 0.822 4.942 4.120 0.000 0.000 0.314 31 V C -0.196 176.062 176.094 0.273 0.000 1.088 31 V CA -0.520 61.913 62.300 0.221 0.000 1.033 31 V CB 1.761 33.671 31.823 0.145 0.000 1.181 31 V HN 0.667 nan 8.190 nan 0.000 0.449 32 S N 1.297 117.082 115.700 0.141 0.000 2.647 32 S HA 0.621 5.091 4.470 0.000 0.000 0.300 32 S C -0.906 173.623 174.600 -0.118 0.000 1.129 32 S CA -0.796 57.448 58.200 0.073 0.000 1.029 32 S CB 0.650 63.767 63.200 -0.138 0.000 1.007 32 S HN 0.812 nan 8.310 nan 0.000 0.484 33 L N 4.560 125.588 121.223 -0.326 0.000 2.265 33 L HA 0.543 4.883 4.340 0.000 0.000 0.288 33 L C 0.175 176.472 176.870 -0.955 0.000 1.058 33 L CA -0.449 54.053 54.840 -0.562 0.000 0.809 33 L CB 0.703 42.428 42.059 -0.557 0.000 1.179 33 L HN 0.682 nan 8.230 nan 0.000 0.429 34 Q N 1.326 120.826 119.800 -0.500 0.000 2.484 34 Q HA 0.393 4.734 4.340 0.000 0.000 0.285 34 Q C -1.305 174.733 176.000 0.063 0.000 1.097 34 Q CA -1.094 54.538 55.803 -0.284 0.000 0.802 34 Q CB 2.575 31.222 28.738 -0.152 0.000 1.444 34 Q HN 0.679 nan 8.270 nan 0.000 0.429 35 D N -0.345 120.211 120.400 0.261 0.000 2.432 35 D HA 0.137 4.777 4.640 0.000 0.000 0.258 35 D C 0.750 177.129 176.300 0.132 0.000 1.146 35 D CA -0.610 53.542 54.000 0.253 0.000 1.015 35 D CB 0.757 41.725 40.800 0.280 0.000 1.107 35 D HN 0.215 nan 8.370 nan 0.000 0.529 36 K N -0.525 119.933 120.400 0.097 0.000 2.007 36 K HA -0.249 4.071 4.320 0.000 0.000 0.231 36 K C 1.730 178.365 176.600 0.057 0.000 1.044 36 K CA 2.225 58.547 56.287 0.058 0.000 0.996 36 K CB -1.151 31.375 32.500 0.044 0.000 0.738 36 K HN 0.646 nan 8.250 nan 0.000 0.447 37 T N -0.152 114.444 114.554 0.070 0.000 3.320 37 T HA 0.046 4.396 4.350 0.000 0.000 0.262 37 T C 0.796 175.552 174.700 0.093 0.000 1.187 37 T CA 1.278 63.420 62.100 0.070 0.000 1.038 37 T CB -0.740 68.166 68.868 0.064 0.000 0.939 37 T HN 0.590 nan 8.240 nan 0.000 0.550 38 G N 0.901 109.754 108.800 0.088 0.000 2.153 38 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 38 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 38 G C -0.069 174.887 174.900 0.094 0.000 0.994 38 G CA 0.106 45.240 45.100 0.058 0.000 0.698 38 G HN 0.621 nan 8.290 nan 0.000 0.521 39 F N 1.999 121.966 119.950 0.029 0.000 2.411 39 F HA 0.633 5.161 4.527 0.000 0.000 0.355 39 F C 0.711 176.547 175.800 0.060 0.000 1.117 39 F CA -1.462 56.570 58.000 0.054 0.000 1.139 39 F CB 0.611 39.657 39.000 0.077 0.000 1.120 39 F HN 0.279 nan 8.300 nan 0.000 0.493 40 H N 6.785 125.436 119.070 -0.699 0.000 2.848 40 H HA 0.204 4.760 4.556 0.000 0.000 0.317 40 H C -0.102 174.915 175.328 -0.519 0.000 1.046 40 H CA 0.386 56.062 56.048 -0.620 0.000 1.470 40 H CB 0.377 29.785 29.762 -0.591 0.000 1.483 40 H HN 0.592 nan 8.280 nan 0.000 0.548 41 F N 0.979 120.491 119.950 -0.730 0.000 2.925 41 F HA 0.434 4.961 4.527 0.000 0.000 0.355 41 F C -0.666 174.884 175.800 -0.417 0.000 1.073 41 F CA -0.938 56.838 58.000 -0.373 0.000 1.127 41 F CB -0.398 38.607 39.000 0.007 0.000 1.123 41 F HN 0.485 nan 8.300 nan 0.000 0.551 42 c N 0.084 118.118 118.600 -0.943 0.000 3.275 42 c HA 0.783 5.353 4.570 0.000 0.000 0.340 42 c C 0.467 174.325 174.090 -0.386 0.000 1.366 42 c CA -0.459 55.629 56.329 -0.401 0.000 1.227 42 c CB 1.261 43.730 42.510 -0.068 0.000 1.512 42 c HN 0.726 nan 8.230 nan 0.000 0.461 43 G N -0.322 108.460 108.800 -0.030 0.000 2.597 43 G HA2 0.839 4.799 3.960 0.000 0.000 0.317 43 G HA3 0.839 4.799 3.960 0.000 0.000 0.317 43 G C -0.394 174.544 174.900 0.062 0.000 1.230 43 G CA 0.200 45.374 45.100 0.122 0.000 0.996 43 G HN 1.402 nan 8.290 nan 0.000 0.490 44 G N -1.623 107.245 108.800 0.113 0.000 2.663 44 G HA2 0.599 4.560 3.960 0.000 0.000 0.299 44 G HA3 0.599 4.560 3.960 0.000 0.000 0.299 44 G C -1.372 173.623 174.900 0.157 0.000 1.372 44 G CA -0.324 44.839 45.100 0.105 0.000 0.781 44 G HN 1.014 nan 8.290 nan 0.000 0.491 45 S N -0.691 115.105 115.700 0.160 0.000 2.572 45 S HA 0.496 4.966 4.470 0.000 0.000 0.274 45 S C -0.665 174.054 174.600 0.200 0.000 1.150 45 S CA -0.540 57.792 58.200 0.219 0.000 0.944 45 S CB 1.595 64.896 63.200 0.169 0.000 1.071 45 S HN 0.586 nan 8.310 nan 0.000 0.479 46 L N 3.473 124.847 121.223 0.252 0.000 2.367 46 L HA 0.387 4.727 4.340 0.000 0.000 0.275 46 L C 1.157 178.144 176.870 0.195 0.000 1.129 46 L CA -0.113 54.867 54.840 0.232 0.000 0.839 46 L CB 0.466 42.660 42.059 0.225 0.000 1.133 46 L HN 0.803 nan 8.230 nan 0.000 0.453 47 I N -0.645 120.052 120.570 0.212 0.000 4.187 47 I HA 0.293 4.463 4.170 0.000 0.000 0.326 47 I C 0.219 176.463 176.117 0.211 0.000 1.302 47 I CA -0.136 61.253 61.300 0.149 0.000 1.196 47 I CB 0.318 38.380 38.000 0.103 0.000 1.095 47 I HN 0.741 nan 8.210 nan 0.000 0.411 48 N N 0.289 119.190 118.700 0.336 0.000 3.441 48 N HA 0.100 4.840 4.740 0.000 0.000 0.313 48 N C -0.230 175.585 175.510 0.508 0.000 1.526 48 N CA -0.464 52.842 53.050 0.428 0.000 0.871 48 N CB 0.482 39.146 38.487 0.296 0.000 1.779 48 N HN -0.135 nan 8.380 nan 0.000 0.529 49 E N -0.766 119.609 120.200 0.292 0.000 2.358 49 E HA 0.168 4.518 4.350 0.000 0.000 0.195 49 E C 0.100 176.771 176.600 0.117 0.000 1.010 49 E CA 0.862 57.320 56.400 0.096 0.000 0.856 49 E CB -0.214 29.338 29.700 -0.247 0.000 0.795 49 E HN 0.493 nan 8.360 nan 0.000 0.504 50 N N -1.094 117.704 118.700 0.163 0.000 2.159 50 N HA 0.087 4.827 4.740 0.000 0.000 0.217 50 N C -0.894 174.418 175.510 -0.330 0.000 1.223 50 N CA 0.033 53.039 53.050 -0.074 0.000 0.896 50 N CB 0.663 39.063 38.487 -0.144 0.000 1.064 50 N HN 0.075 nan 8.380 nan 0.000 0.518 51 W N 0.935 122.295 121.300 0.100 0.000 2.957 51 W HA 0.505 5.165 4.660 0.000 0.000 0.336 51 W C -0.627 175.955 176.519 0.105 0.000 1.087 51 W CA -0.581 56.819 57.345 0.093 0.000 1.235 51 W CB 1.295 30.790 29.460 0.058 0.000 1.399 51 W HN -0.399 nan 8.180 nan 0.000 0.480 52 V N 3.346 123.457 119.914 0.329 0.000 2.667 52 V HA 0.597 4.717 4.120 0.000 0.000 0.308 52 V C -0.706 175.529 176.094 0.235 0.000 1.048 52 V CA -1.177 61.265 62.300 0.237 0.000 0.928 52 V CB 1.789 33.709 31.823 0.163 0.000 1.004 52 V HN 0.314 nan 8.190 nan 0.000 0.444 53 V N 3.252 123.266 119.914 0.167 0.000 2.459 53 V HA 0.798 4.919 4.120 0.000 0.000 0.295 53 V C 0.018 176.165 176.094 0.088 0.000 1.029 53 V CA 0.332 62.706 62.300 0.123 0.000 0.874 53 V CB 2.091 33.963 31.823 0.081 0.000 0.985 53 V HN 1.116 nan 8.190 nan 0.000 0.438 54 T N 4.059 118.654 114.554 0.069 0.000 2.681 54 T HA 0.738 5.088 4.350 0.000 0.000 0.296 54 T C -0.852 173.846 174.700 -0.003 0.000 1.157 54 T CA 0.156 62.275 62.100 0.032 0.000 1.025 54 T CB 1.652 70.537 68.868 0.029 0.000 1.441 54 T HN 1.050 nan 8.240 nan 0.000 0.504 55 A N 0.790 123.576 122.820 -0.057 0.000 2.331 55 A HA 0.701 5.021 4.320 0.000 0.000 0.283 55 A C 1.543 179.016 177.584 -0.185 0.000 1.142 55 A CA 0.290 52.267 52.037 -0.100 0.000 0.812 55 A CB 0.165 19.096 19.000 -0.115 0.000 1.074 55 A HN 1.213 nan 8.150 nan 0.000 0.497 56 A N 1.751 124.427 122.820 -0.239 0.000 1.917 56 A HA -0.218 4.102 4.320 0.000 0.000 0.219 56 A C 1.819 179.169 177.584 -0.391 0.000 1.182 56 A CA 1.944 53.733 52.037 -0.415 0.000 0.633 56 A CB -1.106 17.336 19.000 -0.930 0.000 0.819 56 A HN 1.159 nan 8.150 nan 0.000 0.448 57 H N -1.370 117.445 119.070 -0.424 0.000 2.568 57 H HA -0.062 4.494 4.556 0.000 0.000 0.281 57 H C 1.579 176.878 175.328 -0.048 0.000 1.028 57 H CA 1.278 57.231 56.048 -0.159 0.000 1.199 57 H CB -0.922 28.839 29.762 -0.002 0.000 1.352 57 H HN 0.434 nan 8.280 nan 0.000 0.605 58 c N 0.787 119.181 118.600 -0.342 0.000 2.481 58 c HA 0.206 4.777 4.570 0.000 0.000 0.275 58 c C 1.859 175.878 174.090 -0.119 0.000 1.419 58 c CA 0.700 56.915 56.329 -0.190 0.000 1.773 58 c CB -1.025 41.462 42.510 -0.039 0.000 1.862 58 c HN 0.897 nan 8.230 nan 0.000 0.530 59 G N 1.433 110.177 108.800 -0.094 0.000 2.333 59 G HA2 -0.197 3.763 3.960 0.000 0.000 0.296 59 G HA3 -0.197 3.763 3.960 0.000 0.000 0.296 59 G C -0.062 174.783 174.900 -0.091 0.000 1.059 59 G CA 0.265 45.315 45.100 -0.084 0.000 1.050 59 G HN 0.413 nan 8.290 nan 0.000 0.508 60 V N 0.690 120.593 119.914 -0.019 0.000 2.715 60 V HA 0.661 4.781 4.120 0.000 0.000 0.299 60 V C 1.089 177.186 176.094 0.006 0.000 1.054 60 V CA 0.700 63.027 62.300 0.045 0.000 1.077 60 V CB 1.406 33.295 31.823 0.109 0.000 0.972 60 V HN 1.021 nan 8.190 nan 0.000 0.484 61 T N 0.445 115.010 114.554 0.018 0.000 2.916 61 T HA 0.233 4.583 4.350 0.000 0.000 0.292 61 T C 0.532 175.235 174.700 0.006 0.000 1.064 61 T CA -0.251 61.844 62.100 -0.008 0.000 1.011 61 T CB 1.820 70.671 68.868 -0.028 0.000 1.152 61 T HN 0.524 nan 8.240 nan 0.000 0.510 62 T N 1.487 116.029 114.554 -0.020 0.000 3.400 62 T HA 0.116 4.466 4.350 0.000 0.000 0.254 62 T C 1.305 176.000 174.700 -0.008 0.000 1.153 62 T CA 1.013 63.099 62.100 -0.023 0.000 1.012 62 T CB -0.920 67.919 68.868 -0.049 0.000 0.994 62 T HN 0.781 nan 8.240 nan 0.000 0.555 63 S N -1.085 114.620 115.700 0.008 0.000 2.603 63 S HA 0.254 4.725 4.470 0.000 0.000 0.232 63 S C 0.053 174.680 174.600 0.044 0.000 1.016 63 S CA -0.722 57.488 58.200 0.016 0.000 0.976 63 S CB 0.526 63.730 63.200 0.007 0.000 0.921 63 S HN 0.240 nan 8.310 nan 0.000 0.516 64 D N 1.263 121.705 120.400 0.070 0.000 2.432 64 D HA 0.582 5.222 4.640 0.000 0.000 0.258 64 D C -0.532 175.805 176.300 0.062 0.000 1.146 64 D CA -0.277 53.797 54.000 0.122 0.000 1.015 64 D CB 1.777 42.723 40.800 0.242 0.000 1.107 64 D HN 0.077 nan 8.370 nan 0.000 0.529 65 V N 0.605 120.543 119.914 0.039 0.000 2.841 65 V HA 0.228 4.348 4.120 0.000 0.000 0.310 65 V C -0.196 175.879 176.094 -0.030 0.000 1.090 65 V CA -0.882 61.419 62.300 0.002 0.000 0.930 65 V CB 2.326 34.148 31.823 -0.002 0.000 1.014 65 V HN 0.242 nan 8.190 nan 0.000 0.425 66 V N 4.443 124.348 119.914 -0.015 0.000 2.465 66 V HA 0.419 4.539 4.120 0.000 0.000 0.279 66 V C -0.143 175.946 176.094 -0.007 0.000 1.045 66 V CA -0.431 61.861 62.300 -0.012 0.000 0.938 66 V CB 1.651 33.486 31.823 0.021 0.000 0.986 66 V HN 0.580 nan 8.190 nan 0.000 0.467 67 V N 4.982 124.886 119.914 -0.017 0.000 2.326 67 V HA 0.690 4.811 4.120 0.000 0.000 0.281 67 V C 0.397 176.510 176.094 0.032 0.000 1.015 67 V CA -0.363 61.929 62.300 -0.014 0.000 0.823 67 V CB 1.363 33.143 31.823 -0.073 0.000 1.009 67 V HN 0.994 nan 8.190 nan 0.000 0.436 68 A N 3.484 126.338 122.820 0.057 0.000 2.312 68 A HA 0.823 5.143 4.320 0.000 0.000 0.328 68 A C 1.204 178.838 177.584 0.083 0.000 1.158 68 A CA 0.340 52.431 52.037 0.090 0.000 0.821 68 A CB 1.168 20.229 19.000 0.103 0.000 1.170 68 A HN 1.831 nan 8.150 nan 0.000 0.490 69 G N 0.339 109.199 108.800 0.099 0.000 2.258 69 G HA2 -0.208 3.752 3.960 0.000 0.000 0.233 69 G HA3 -0.208 3.752 3.960 0.000 0.000 0.233 69 G C 0.394 175.372 174.900 0.130 0.000 1.006 69 G CA 0.457 45.609 45.100 0.086 0.000 0.620 69 G HN 0.958 nan 8.290 nan 0.000 0.511 70 E N -0.912 119.385 120.200 0.163 0.000 2.455 70 E HA 0.528 4.878 4.350 0.000 0.000 0.259 70 E C 0.753 177.623 176.600 0.450 0.000 1.245 70 E CA 0.499 57.023 56.400 0.206 0.000 1.013 70 E CB 0.192 29.910 29.700 0.030 0.000 0.978 70 E HN 0.658 nan 8.360 nan 0.000 0.479 71 F N -0.294 119.823 119.950 0.279 0.000 1.747 71 F HA 0.120 4.647 4.527 0.000 0.000 0.270 71 F C -0.747 175.268 175.800 0.358 0.000 1.166 71 F CA -0.342 57.861 58.000 0.340 0.000 1.295 71 F CB 0.461 39.537 39.000 0.127 0.000 1.789 71 F HN 0.378 nan 8.300 nan 0.000 0.368 72 D N 2.203 122.660 120.400 0.096 0.000 2.428 72 D HA 0.211 4.851 4.640 0.000 0.000 0.221 72 D C 0.585 176.858 176.300 -0.044 0.000 1.123 72 D CA 0.122 54.080 54.000 -0.069 0.000 0.869 72 D CB 1.379 42.231 40.800 0.086 0.000 1.032 72 D HN 0.480 nan 8.370 nan 0.000 0.506 73 Q N 1.987 121.694 119.800 -0.154 0.000 2.364 73 Q HA -0.017 4.323 4.340 0.000 0.000 0.207 73 Q C 1.280 177.178 176.000 -0.170 0.000 0.970 73 Q CA 0.717 56.348 55.803 -0.287 0.000 0.888 73 Q CB 0.325 28.718 28.738 -0.575 0.000 0.951 73 Q HN 0.492 nan 8.270 nan 0.000 0.469 74 G N 0.223 108.958 108.800 -0.108 0.000 3.562 74 G HA2 0.106 4.066 3.960 0.000 0.000 0.279 74 G HA3 0.106 4.066 3.960 0.000 0.000 0.279 74 G C -0.306 174.577 174.900 -0.029 0.000 1.314 74 G CA -0.202 44.858 45.100 -0.066 0.000 1.189 74 G HN -0.044 nan 8.290 nan 0.000 0.562 75 S N 0.597 116.284 115.700 -0.021 0.000 2.528 75 S HA 0.260 4.730 4.470 0.000 0.000 0.303 75 S C 1.655 176.251 174.600 -0.006 0.000 1.123 75 S CA -0.230 57.972 58.200 0.003 0.000 1.138 75 S CB 1.240 64.460 63.200 0.034 0.000 0.984 75 S HN 0.537 nan 8.310 nan 0.000 0.474 76 S N 2.334 118.030 115.700 -0.006 0.000 2.441 76 S HA -0.165 4.305 4.470 0.000 0.000 0.249 76 S C 0.865 175.461 174.600 -0.005 0.000 1.097 76 S CA 1.254 59.450 58.200 -0.007 0.000 1.080 76 S CB -0.164 63.035 63.200 -0.003 0.000 0.914 76 S HN 0.525 nan 8.310 nan 0.000 0.464 77 S N -0.241 115.459 115.700 0.001 0.000 2.543 77 S HA 0.609 5.079 4.470 0.000 0.000 0.271 77 S C -0.860 173.747 174.600 0.010 0.000 1.148 77 S CA -0.816 57.386 58.200 0.003 0.000 0.914 77 S CB 2.049 65.251 63.200 0.003 0.000 1.096 77 S HN 0.496 nan 8.310 nan 0.000 0.471 78 E N 1.140 121.347 120.200 0.011 0.000 2.419 78 E HA 0.472 4.822 4.350 0.000 0.000 0.222 78 E C -0.973 175.637 176.600 0.017 0.000 0.826 78 E CA -0.769 55.643 56.400 0.021 0.000 0.903 78 E CB 1.029 30.748 29.700 0.033 0.000 1.838 78 E HN 0.271 nan 8.360 nan 0.000 0.403 79 K N 1.417 121.830 120.400 0.023 0.000 3.163 79 K HA 0.259 4.579 4.320 0.000 0.000 0.186 79 K C -0.778 175.838 176.600 0.027 0.000 1.111 79 K CA -0.016 56.283 56.287 0.020 0.000 0.918 79 K CB 0.088 32.597 32.500 0.015 0.000 1.059 79 K HN 0.246 nan 8.250 nan 0.000 0.558 80 I N -1.783 118.802 120.570 0.026 0.000 3.205 80 I HA 0.367 4.538 4.170 0.000 0.000 0.310 80 I C -0.438 175.696 176.117 0.029 0.000 1.089 80 I CA -0.899 60.419 61.300 0.031 0.000 1.023 80 I CB 0.783 38.799 38.000 0.026 0.000 1.269 80 I HN 0.025 nan 8.210 nan 0.000 0.512 81 Q N 0.720 120.541 119.800 0.035 0.000 2.290 81 Q HA 0.528 4.868 4.340 0.000 0.000 0.269 81 Q C -1.406 174.610 176.000 0.026 0.000 1.016 81 Q CA -0.861 54.962 55.803 0.034 0.000 0.754 81 Q CB 1.943 30.712 28.738 0.051 0.000 1.247 81 Q HN 0.447 nan 8.270 nan 0.000 0.451 82 K N 2.894 123.302 120.400 0.014 0.000 2.297 82 K HA 0.386 4.706 4.320 0.000 0.000 0.286 82 K C -0.764 175.842 176.600 0.010 0.000 1.053 82 K CA -0.080 56.209 56.287 0.005 0.000 0.940 82 K CB 0.692 33.190 32.500 -0.002 0.000 1.019 82 K HN 0.431 nan 8.250 nan 0.000 0.475 83 L N 3.197 124.426 121.223 0.010 0.000 2.322 83 L HA 0.411 4.751 4.340 0.000 0.000 0.281 83 L C 0.022 176.890 176.870 -0.002 0.000 1.014 83 L CA -0.798 54.047 54.840 0.008 0.000 0.815 83 L CB 1.483 43.555 42.059 0.022 0.000 1.247 83 L HN 0.390 nan 8.230 nan 0.000 0.421 84 K N 2.542 122.936 120.400 -0.010 0.000 2.174 84 K HA 0.530 4.850 4.320 0.000 0.000 0.275 84 K C -0.706 175.876 176.600 -0.029 0.000 1.015 84 K CA -0.559 55.718 56.287 -0.015 0.000 0.933 84 K CB 1.306 33.797 32.500 -0.015 0.000 1.025 84 K HN 0.421 nan 8.250 nan 0.000 0.463 85 I N 2.673 123.227 120.570 -0.027 0.000 2.365 85 I HA 0.056 4.226 4.170 0.000 0.000 0.291 85 I C 0.901 176.984 176.117 -0.058 0.000 1.004 85 I CA 0.115 61.389 61.300 -0.043 0.000 1.311 85 I CB 1.752 39.737 38.000 -0.025 0.000 1.401 85 I HN 0.783 nan 8.210 nan 0.000 0.491 86 A N 6.432 129.201 122.820 -0.085 0.000 1.859 86 A HA 0.211 4.531 4.320 0.000 0.000 0.212 86 A C 0.906 178.432 177.584 -0.098 0.000 1.238 86 A CA 0.921 52.908 52.037 -0.082 0.000 0.613 86 A CB 0.173 19.115 19.000 -0.096 0.000 0.904 86 A HN 0.650 nan 8.150 nan 0.000 0.457 87 K N -0.897 119.423 120.400 -0.133 0.000 2.435 87 K HA 0.604 4.924 4.320 0.000 0.000 0.251 87 K C -1.954 174.427 176.600 -0.365 0.000 0.954 87 K CA -0.586 55.537 56.287 -0.274 0.000 0.820 87 K CB 2.604 34.903 32.500 -0.335 0.000 1.292 87 K HN 0.082 nan 8.250 nan 0.000 0.436 88 V N 3.187 122.797 119.914 -0.506 0.000 2.448 88 V HA 0.463 4.584 4.120 0.000 0.000 0.295 88 V C -1.164 174.608 176.094 -0.536 0.000 1.025 88 V CA -0.753 61.342 62.300 -0.341 0.000 0.859 88 V CB 0.963 32.692 31.823 -0.157 0.000 0.988 88 V HN 0.557 nan 8.190 nan 0.000 0.431 89 F N 3.468 123.486 119.950 0.113 0.000 2.359 89 F HA 0.499 5.026 4.527 0.000 0.000 0.369 89 F C 0.315 176.164 175.800 0.083 0.000 1.084 89 F CA -0.671 57.398 58.000 0.115 0.000 1.096 89 F CB 1.262 40.365 39.000 0.172 0.000 1.335 89 F HN 0.372 nan 8.300 nan 0.000 0.457 90 K N 2.696 123.190 120.400 0.157 0.000 2.205 90 K HA 0.148 4.468 4.320 0.000 0.000 0.279 90 K C 0.320 177.001 176.600 0.135 0.000 1.027 90 K CA -0.591 55.763 56.287 0.111 0.000 0.932 90 K CB 0.625 33.160 32.500 0.059 0.000 1.032 90 K HN 0.501 nan 8.250 nan 0.000 0.466 91 N N 2.732 121.502 118.700 0.117 0.000 2.411 91 N HA -0.080 4.660 4.740 0.000 0.000 0.265 91 N C 0.180 175.778 175.510 0.147 0.000 1.266 91 N CA 0.368 53.495 53.050 0.127 0.000 0.889 91 N CB 0.740 39.297 38.487 0.116 0.000 1.069 91 N HN 0.730 nan 8.380 nan 0.000 0.476 92 S N 4.714 120.487 115.700 0.121 0.000 2.381 92 S HA -0.211 4.259 4.470 0.000 0.000 0.230 92 S C 1.039 175.702 174.600 0.105 0.000 1.052 92 S CA 1.391 59.654 58.200 0.105 0.000 1.068 92 S CB -0.125 63.124 63.200 0.081 0.000 0.918 92 S HN 0.708 nan 8.310 nan 0.000 0.448 93 K N 0.812 121.275 120.400 0.104 0.000 2.551 93 K HA 0.143 4.463 4.320 0.000 0.000 0.204 93 K C -0.273 176.401 176.600 0.122 0.000 1.033 93 K CA -0.253 56.087 56.287 0.087 0.000 1.187 93 K CB -0.175 32.364 32.500 0.065 0.000 0.900 93 K HN 0.513 nan 8.250 nan 0.000 0.499 94 Y N 2.475 122.799 120.300 0.039 0.000 2.377 94 Y HA 0.037 4.587 4.550 0.000 0.000 0.330 94 Y C -0.125 175.795 175.900 0.033 0.000 1.108 94 Y CA -0.803 57.322 58.100 0.042 0.000 1.308 94 Y CB 0.408 38.902 38.460 0.056 0.000 1.216 94 Y HN 0.035 nan 8.280 nan 0.000 0.518 95 N N 4.092 122.438 118.700 -0.591 0.000 2.469 95 N HA 0.059 4.799 4.740 0.000 0.000 0.253 95 N C 0.344 175.301 175.510 -0.921 0.000 0.970 95 N CA 0.201 52.881 53.050 -0.616 0.000 0.940 95 N CB 1.179 39.512 38.487 -0.257 0.000 1.128 95 N HN 0.884 nan 8.380 nan 0.000 0.503 96 S N 3.331 118.561 115.700 -0.784 0.000 2.465 96 S HA -0.135 4.335 4.470 0.000 0.000 0.241 96 S C 1.536 176.014 174.600 -0.203 0.000 1.000 96 S CA 0.827 58.774 58.200 -0.422 0.000 0.964 96 S CB 0.001 63.102 63.200 -0.166 0.000 0.763 96 S HN 0.617 nan 8.310 nan 0.000 0.512 97 L N 0.766 121.875 121.223 -0.190 0.000 2.547 97 L HA 0.130 4.470 4.340 0.000 0.000 0.218 97 L C 2.687 179.502 176.870 -0.093 0.000 1.048 97 L CA 0.997 55.774 54.840 -0.106 0.000 0.859 97 L CB -0.400 41.611 42.059 -0.080 0.000 1.128 97 L HN 0.379 nan 8.230 nan 0.000 0.483 98 T N -2.257 112.228 114.554 -0.115 0.000 2.985 98 T HA 0.094 4.444 4.350 0.000 0.000 0.266 98 T C 1.048 175.710 174.700 -0.063 0.000 1.076 98 T CA 0.224 62.278 62.100 -0.077 0.000 1.135 98 T CB -0.040 68.787 68.868 -0.069 0.000 0.890 98 T HN 0.168 nan 8.240 nan 0.000 0.480 99 I N 1.084 121.589 120.570 -0.108 0.000 6.027 99 I HA -0.184 3.987 4.170 0.000 0.000 0.126 99 I C -0.227 175.946 176.117 0.093 0.000 1.820 99 I CA -0.228 61.077 61.300 0.009 0.000 2.038 99 I CB -2.060 35.956 38.000 0.026 0.000 3.426 99 I HN 0.311 nan 8.210 nan 0.000 0.169 100 N N 2.278 120.996 118.700 0.030 0.000 2.335 100 N HA 0.499 5.239 4.740 0.000 0.000 0.304 100 N C -0.038 175.605 175.510 0.223 0.000 1.135 100 N CA -0.358 52.753 53.050 0.102 0.000 0.817 100 N CB 1.005 39.509 38.487 0.028 0.000 1.294 100 N HN 0.255 nan 8.380 nan 0.000 0.497 101 N N 1.040 119.854 118.700 0.191 0.000 2.708 101 N HA -0.207 4.533 4.740 0.000 0.000 0.255 101 N C -1.399 174.292 175.510 0.302 0.000 1.046 101 N CA 0.405 53.574 53.050 0.197 0.000 0.715 101 N CB -0.852 37.731 38.487 0.160 0.000 0.895 101 N HN 0.615 nan 8.380 nan 0.000 0.545 102 D N 1.354 121.896 120.400 0.237 0.000 2.619 102 D HA 0.433 5.074 4.640 0.000 0.000 0.224 102 D C 0.036 176.329 176.300 -0.011 0.000 1.133 102 D CA 0.020 54.076 54.000 0.093 0.000 1.017 102 D CB -0.144 40.769 40.800 0.187 0.000 1.077 102 D HN 0.529 nan 8.370 nan 0.000 0.503 103 I N 0.394 120.935 120.570 -0.049 0.000 2.827 103 I HA 0.370 4.540 4.170 0.000 0.000 0.298 103 I C -1.380 174.731 176.117 -0.010 0.000 1.235 103 I CA -0.334 60.957 61.300 -0.015 0.000 1.021 103 I CB 2.324 40.340 38.000 0.026 0.000 1.259 103 I HN -0.093 nan 8.210 nan 0.000 0.427 104 T N 6.771 121.337 114.554 0.020 0.000 2.933 104 T HA 0.515 4.865 4.350 0.000 0.000 0.305 104 T C -1.078 173.710 174.700 0.147 0.000 1.092 104 T CA -0.443 61.702 62.100 0.075 0.000 1.008 104 T CB 1.836 70.718 68.868 0.024 0.000 1.102 104 T HN 0.343 nan 8.240 nan 0.000 0.469 105 L N 3.620 124.999 121.223 0.261 0.000 2.322 105 L HA 0.654 4.994 4.340 0.000 0.000 0.281 105 L C -1.117 176.062 176.870 0.515 0.000 1.014 105 L CA -1.004 54.061 54.840 0.376 0.000 0.815 105 L CB 1.234 43.532 42.059 0.398 0.000 1.247 105 L HN 0.464 nan 8.230 nan 0.000 0.421 106 L N 3.037 124.504 121.223 0.406 0.000 2.334 106 L HA 0.579 4.919 4.340 0.000 0.000 0.276 106 L C -0.407 176.513 176.870 0.083 0.000 1.014 106 L CA -0.602 54.393 54.840 0.259 0.000 0.815 106 L CB 1.387 43.515 42.059 0.115 0.000 1.268 106 L HN 0.381 nan 8.230 nan 0.000 0.428 107 K N 2.871 123.173 120.400 -0.163 0.000 2.265 107 K HA 0.703 5.023 4.320 0.000 0.000 0.267 107 K C -1.204 175.168 176.600 -0.380 0.000 0.994 107 K CA -0.403 55.448 56.287 -0.727 0.000 0.860 107 K CB 0.883 32.816 32.500 -0.944 0.000 1.099 107 K HN 0.572 nan 8.250 nan 0.000 0.448 108 L N 3.272 124.278 121.223 -0.362 0.000 2.395 108 L HA 0.268 4.608 4.340 0.000 0.000 0.269 108 L C 1.312 178.085 176.870 -0.161 0.000 1.133 108 L CA -0.335 54.394 54.840 -0.184 0.000 0.812 108 L CB 1.498 43.496 42.059 -0.101 0.000 1.125 108 L HN 0.881 nan 8.230 nan 0.000 0.452 109 S N -0.842 114.799 115.700 -0.098 0.000 2.414 109 S HA 0.007 4.477 4.470 0.000 0.000 0.227 109 S C 0.789 175.358 174.600 -0.053 0.000 1.022 109 S CA 0.304 58.462 58.200 -0.069 0.000 0.958 109 S CB -0.297 62.875 63.200 -0.048 0.000 0.797 109 S HN 0.716 nan 8.310 nan 0.000 0.493 110 T N 2.270 116.796 114.554 -0.046 0.000 2.859 110 T HA 0.764 5.114 4.350 0.000 0.000 0.281 110 T C -0.107 174.574 174.700 -0.031 0.000 1.005 110 T CA -0.444 61.639 62.100 -0.030 0.000 1.025 110 T CB 1.658 70.517 68.868 -0.016 0.000 0.977 110 T HN 0.439 nan 8.240 nan 0.000 0.458 111 A N 1.821 124.625 122.820 -0.026 0.000 2.269 111 A HA 0.848 5.168 4.320 0.000 0.000 0.319 111 A C 0.327 177.913 177.584 0.004 0.000 1.110 111 A CA -0.825 51.198 52.037 -0.024 0.000 0.847 111 A CB 0.324 19.295 19.000 -0.048 0.000 1.161 111 A HN 1.045 nan 8.150 nan 0.000 0.497 112 A N 0.422 123.260 122.820 0.031 0.000 2.354 112 A HA 0.551 4.871 4.320 0.000 0.000 0.269 112 A C 0.408 178.010 177.584 0.031 0.000 1.109 112 A CA -0.035 52.067 52.037 0.108 0.000 0.800 112 A CB 0.223 19.405 19.000 0.303 0.000 1.045 112 A HN 0.946 nan 8.150 nan 0.000 0.489 113 S N 2.169 117.933 115.700 0.107 0.000 2.474 113 S HA 0.530 5.000 4.470 0.000 0.000 0.320 113 S C -0.476 174.283 174.600 0.265 0.000 1.067 113 S CA -0.519 57.732 58.200 0.084 0.000 1.127 113 S CB -0.610 62.626 63.200 0.060 0.000 0.971 113 S HN 0.391 nan 8.310 nan 0.000 0.472 114 F N 3.192 123.167 119.950 0.042 0.000 2.563 114 F HA 0.406 4.933 4.527 0.000 0.000 0.363 114 F C 1.331 177.150 175.800 0.032 0.000 1.123 114 F CA -0.520 57.508 58.000 0.046 0.000 1.307 114 F CB 0.494 39.528 39.000 0.057 0.000 1.115 114 F HN 0.612 nan 8.300 nan 0.000 0.592 115 S N 1.647 117.474 115.700 0.213 0.000 2.724 115 S HA 0.220 4.691 4.470 0.000 0.000 0.278 115 S C 0.362 174.980 174.600 0.029 0.000 1.190 115 S CA -0.704 57.556 58.200 0.101 0.000 0.860 115 S CB 1.158 64.404 63.200 0.076 0.000 1.206 115 S HN 0.538 nan 8.310 nan 0.000 0.507 116 Q N 0.120 119.920 119.800 0.001 0.000 2.135 116 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 116 Q C 1.581 177.534 176.000 -0.079 0.000 0.981 116 Q CA 2.289 58.067 55.803 -0.042 0.000 0.856 116 Q CB -0.445 28.265 28.738 -0.047 0.000 0.902 116 Q HN 0.906 nan 8.270 nan 0.000 0.425 117 T N -3.825 110.694 114.554 -0.058 0.000 3.086 117 T HA 0.252 4.602 4.350 0.000 0.000 0.250 117 T C 0.162 174.824 174.700 -0.064 0.000 1.074 117 T CA -0.271 61.785 62.100 -0.074 0.000 0.988 117 T CB 0.654 69.496 68.868 -0.043 0.000 0.988 117 T HN -0.098 nan 8.240 nan 0.000 0.530 118 V N 2.103 121.985 119.914 -0.053 0.000 2.509 118 V HA 0.640 4.760 4.120 0.000 0.000 0.289 118 V C -0.782 175.157 176.094 -0.259 0.000 1.026 118 V CA -0.661 61.600 62.300 -0.064 0.000 0.872 118 V CB 1.398 33.259 31.823 0.063 0.000 1.017 118 V HN 0.585 nan 8.190 nan 0.000 0.436 119 S N 2.494 117.958 115.700 -0.394 0.000 2.656 119 S HA 0.931 5.401 4.470 0.000 0.000 0.273 119 S C -0.366 173.996 174.600 -0.398 0.000 1.168 119 S CA -0.464 57.239 58.200 -0.828 0.000 0.817 119 S CB 1.859 64.817 63.200 -0.404 0.000 1.146 119 S HN 1.133 nan 8.310 nan 0.000 0.475 120 A N 0.355 122.934 122.820 -0.401 0.000 2.293 120 A HA 0.826 5.146 4.320 0.000 0.000 0.302 120 A C -0.052 177.582 177.584 0.083 0.000 1.119 120 A CA -0.744 51.295 52.037 0.004 0.000 0.823 120 A CB 0.842 19.890 19.000 0.080 0.000 1.097 120 A HN 1.026 nan 8.150 nan 0.000 0.491 121 V N 0.608 120.442 119.914 -0.134 0.000 2.973 121 V HA 0.434 4.554 4.120 0.000 0.000 0.314 121 V C -0.025 175.880 176.094 -0.316 0.000 1.066 121 V CA -0.647 61.280 62.300 -0.622 0.000 1.021 121 V CB 1.332 32.394 31.823 -1.267 0.000 1.076 121 V HN 1.000 nan 8.190 nan 0.000 0.462 122 C N 5.056 124.163 119.300 -0.321 0.000 2.388 122 C HA 0.502 4.962 4.460 0.000 0.000 0.362 122 C C 0.207 175.108 174.990 -0.147 0.000 1.266 122 C CA -0.895 58.028 59.018 -0.158 0.000 2.028 122 C CB -0.172 27.512 27.740 -0.093 0.000 2.440 122 C HN 0.736 nan 8.230 nan 0.000 0.547 123 L N 5.134 126.305 121.223 -0.086 0.000 2.350 123 L HA 0.368 4.709 4.340 0.000 0.000 0.275 123 L C -1.327 175.531 176.870 -0.020 0.000 1.099 123 L CA -1.036 53.764 54.840 -0.067 0.000 0.808 123 L CB 0.871 42.898 42.059 -0.054 0.000 1.149 123 L HN 0.590 nan 8.230 nan 0.000 0.442 124 P HA 0.074 nan 4.420 nan 0.000 0.275 124 P C -0.851 176.483 177.300 0.055 0.000 1.270 124 P CA -0.481 62.675 63.100 0.094 0.000 0.791 124 P CB 0.721 32.501 31.700 0.134 0.000 1.089 125 S N -1.373 114.368 115.700 0.069 0.000 2.454 125 S HA 0.498 4.968 4.470 0.000 0.000 0.306 125 S C 1.245 175.865 174.600 0.033 0.000 1.100 125 S CA -0.146 58.070 58.200 0.027 0.000 1.087 125 S CB 0.879 64.081 63.200 0.005 0.000 1.019 125 S HN 0.558 nan 8.310 nan 0.000 0.480 126 A N 3.887 126.717 122.820 0.016 0.000 2.117 126 A HA -0.108 4.212 4.320 0.000 0.000 0.224 126 A C 1.894 179.488 177.584 0.018 0.000 1.167 126 A CA 2.391 54.438 52.037 0.018 0.000 0.664 126 A CB -0.965 18.037 19.000 0.003 0.000 0.811 126 A HN 1.106 nan 8.150 nan 0.000 0.470 127 S N -0.591 115.111 115.700 0.003 0.000 2.524 127 S HA 0.119 4.589 4.470 0.000 0.000 0.215 127 S C 0.093 174.668 174.600 -0.040 0.000 0.986 127 S CA -0.493 57.699 58.200 -0.014 0.000 0.911 127 S CB 0.037 63.224 63.200 -0.022 0.000 0.805 127 S HN 0.527 nan 8.310 nan 0.000 0.501 128 D N 2.952 123.330 120.400 -0.036 0.000 2.362 128 D HA 0.172 4.812 4.640 0.000 0.000 0.238 128 D C -0.433 175.739 176.300 -0.215 0.000 1.212 128 D CA 0.781 54.692 54.000 -0.148 0.000 0.902 128 D CB 0.415 41.146 40.800 -0.115 0.000 1.180 128 D HN 0.197 nan 8.370 nan 0.000 0.445 129 D N 0.475 120.582 120.400 -0.488 0.000 2.936 129 D HA 0.223 4.863 4.640 0.000 0.000 0.238 129 D C -1.528 174.388 176.300 -0.639 0.000 1.248 129 D CA -0.481 53.301 54.000 -0.364 0.000 0.903 129 D CB 0.716 41.422 40.800 -0.158 0.000 1.544 129 D HN 0.052 nan 8.370 nan 0.000 0.543 130 F N 1.725 121.669 119.950 -0.010 0.000 2.403 130 F HA 0.520 5.047 4.527 0.000 0.000 0.355 130 F C 0.886 176.682 175.800 -0.007 0.000 1.119 130 F CA -0.816 57.179 58.000 -0.009 0.000 1.007 130 F CB 1.799 40.791 39.000 -0.012 0.000 1.194 130 F HN 0.311 nan 8.300 nan 0.000 0.443 131 A N 2.450 125.334 122.820 0.108 0.000 2.477 131 A HA 0.604 4.924 4.320 0.000 0.000 0.246 131 A C 0.516 178.146 177.584 0.077 0.000 1.078 131 A CA -0.224 51.854 52.037 0.068 0.000 0.770 131 A CB -0.095 18.922 19.000 0.029 0.000 1.011 131 A HN 0.984 nan 8.150 nan 0.000 0.494 132 A N 1.563 124.416 122.820 0.055 0.000 2.561 132 A HA 0.453 4.773 4.320 0.000 0.000 0.234 132 A C 1.707 179.312 177.584 0.035 0.000 1.055 132 A CA 0.991 53.053 52.037 0.041 0.000 0.756 132 A CB -0.595 18.422 19.000 0.028 0.000 0.986 132 A HN 2.773 nan 8.150 nan 0.000 0.505 133 G N 1.286 110.104 108.800 0.030 0.000 2.241 133 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 133 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 133 G C 0.594 175.513 174.900 0.032 0.000 0.998 133 G CA 0.493 45.608 45.100 0.025 0.000 0.621 133 G HN 1.273 nan 8.290 nan 0.000 0.519 134 T N 2.858 117.441 114.554 0.047 0.000 2.902 134 T HA 0.432 4.782 4.350 0.000 0.000 0.301 134 T C 0.744 175.468 174.700 0.040 0.000 1.012 134 T CA 1.098 63.233 62.100 0.057 0.000 1.151 134 T CB 0.720 69.646 68.868 0.098 0.000 0.946 134 T HN 0.319 nan 8.240 nan 0.000 0.542 135 T N 4.500 119.077 114.554 0.038 0.000 2.814 135 T HA 0.350 4.700 4.350 0.000 0.000 0.297 135 T C 0.315 175.029 174.700 0.023 0.000 0.956 135 T CA -0.566 61.551 62.100 0.027 0.000 1.123 135 T CB -0.034 68.853 68.868 0.031 0.000 0.902 135 T HN 0.686 nan 8.240 nan 0.000 0.528 136 C N 2.506 121.806 119.300 -0.001 0.000 3.235 136 C HA 0.878 5.338 4.460 0.000 0.000 0.351 136 C C -0.169 174.796 174.990 -0.042 0.000 1.520 136 C CA -0.685 58.318 59.018 -0.024 0.000 1.474 136 C CB 1.699 29.402 27.740 -0.062 0.000 2.019 136 C HN 0.636 nan 8.230 nan 0.000 0.446 137 V N 0.305 120.167 119.914 -0.085 0.000 2.841 137 V HA 0.754 4.874 4.120 0.000 0.000 0.310 137 V C -0.362 175.593 176.094 -0.231 0.000 1.090 137 V CA -0.118 62.089 62.300 -0.155 0.000 0.930 137 V CB 2.059 33.764 31.823 -0.196 0.000 1.014 137 V HN 0.969 nan 8.190 nan 0.000 0.425 138 T N 2.389 116.797 114.554 -0.244 0.000 2.900 138 T HA 0.809 5.160 4.350 0.000 0.000 0.295 138 T C -0.626 173.876 174.700 -0.330 0.000 1.044 138 T CA -0.118 61.830 62.100 -0.253 0.000 0.995 138 T CB 1.675 70.455 68.868 -0.147 0.000 1.072 138 T HN 1.036 nan 8.240 nan 0.000 0.473 139 T N 0.131 114.473 114.554 -0.353 0.000 2.896 139 T HA 0.928 5.278 4.350 0.000 0.000 0.297 139 T C -0.100 174.431 174.700 -0.281 0.000 1.108 139 T CA -0.536 61.326 62.100 -0.397 0.000 1.004 139 T CB 1.752 70.209 68.868 -0.686 0.000 1.159 139 T HN 1.149 nan 8.240 nan 0.000 0.499 140 G N -0.518 108.088 108.800 -0.323 0.000 2.325 140 G HA2 0.375 4.335 3.960 0.000 0.000 0.297 140 G HA3 0.375 4.335 3.960 0.000 0.000 0.297 140 G C -1.429 173.322 174.900 -0.248 0.000 1.448 140 G CA -0.934 44.021 45.100 -0.242 0.000 0.838 140 G HN 0.717 nan 8.290 nan 0.000 0.579 141 W N 1.373 122.591 121.300 -0.136 0.000 2.987 141 W HA 0.428 5.088 4.660 0.000 0.000 0.441 141 W C 0.931 177.366 176.519 -0.140 0.000 0.853 141 W CA -0.237 56.972 57.345 -0.227 0.000 2.222 141 W CB 0.984 30.160 29.460 -0.474 0.000 1.139 141 W HN 0.777 nan 8.180 nan 0.000 0.819 142 G N 0.687 109.569 108.800 0.137 0.000 2.537 142 G HA2 0.421 4.381 3.960 0.000 0.000 0.273 142 G HA3 0.421 4.381 3.960 0.000 0.000 0.273 142 G C 0.128 175.080 174.900 0.087 0.000 1.189 142 G CA -0.757 44.423 45.100 0.133 0.000 0.881 142 G HN 0.022 nan 8.290 nan 0.000 0.535 143 L N -0.284 120.995 121.223 0.093 0.000 2.586 143 L HA -0.070 4.270 4.340 0.000 0.000 0.307 143 L C 1.976 178.883 176.870 0.061 0.000 1.274 143 L CA 0.751 55.635 54.840 0.074 0.000 0.857 143 L CB 0.123 42.236 42.059 0.091 0.000 1.099 143 L HN 0.807 nan 8.230 nan 0.000 0.525 144 T N -1.666 112.916 114.554 0.047 0.000 3.000 144 T HA 0.202 4.552 4.350 0.000 0.000 0.248 144 T C 0.768 175.497 174.700 0.049 0.000 1.034 144 T CA -0.097 62.025 62.100 0.036 0.000 1.060 144 T CB 0.328 69.207 68.868 0.018 0.000 0.983 144 T HN 0.484 nan 8.240 nan 0.000 0.482 145 R N -0.196 120.340 120.500 0.059 0.000 2.744 145 R HA 0.553 4.893 4.340 0.000 0.000 0.279 145 R C -1.508 174.859 176.300 0.110 0.000 0.977 145 R CA -0.845 55.301 56.100 0.076 0.000 0.906 145 R CB 1.779 32.106 30.300 0.044 0.000 1.197 145 R HN 0.169 nan 8.270 nan 0.000 0.463 146 Y N 0.000 120.312 120.300 0.019 0.000 2.660 146 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 146 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 146 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758