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 3d7j_1_D DATA FIRST_RESID -1 DATA SEQUENCE SHXFSITVRD HIXIAHSFRG DVFGPAQRLH GATFLVDATF RREQLDEDNI DATA SEQUENCE VVDIGLATQE LGAVVGALNY RNLDNEPDFA GVNTSTEFLA KVIADRLAER DATA SEQUENCE VHKGALGEGA RGLAGLTVTL HESHVAWASY ERAL 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.607 174.600 0.011 0.000 1.055 -1 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 -1 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 3 S N 1.179 117.036 115.700 0.262 0.000 2.579 3 S HA 0.904 5.374 4.470 -0.000 0.000 0.272 3 S C -1.910 172.794 174.600 0.174 0.000 1.141 3 S CA -0.671 57.642 58.200 0.188 0.000 0.843 3 S CB 2.362 65.633 63.200 0.118 0.000 1.122 3 S HN 0.803 nan 8.310 nan 0.000 0.468 4 I N 1.025 121.705 120.570 0.184 0.000 2.730 4 I HA 0.744 4.914 4.170 -0.000 0.000 0.298 4 I C -1.054 175.181 176.117 0.197 0.000 1.089 4 I CA 0.089 61.490 61.300 0.169 0.000 1.041 4 I CB 2.456 40.545 38.000 0.148 0.000 1.235 4 I HN 0.892 nan 8.210 nan 0.000 0.423 5 T N 6.214 120.852 114.554 0.140 0.000 2.848 5 T HA 0.659 5.009 4.350 -0.000 0.000 0.285 5 T C -1.019 173.751 174.700 0.117 0.000 0.995 5 T CA -0.541 61.628 62.100 0.114 0.000 0.970 5 T CB 1.470 70.371 68.868 0.055 0.000 0.976 5 T HN 0.525 nan 8.240 nan 0.000 0.441 6 V N 1.322 121.321 119.914 0.142 0.000 2.680 6 V HA 0.795 4.915 4.120 -0.000 0.000 0.309 6 V C -0.392 175.757 176.094 0.092 0.000 1.052 6 V CA -1.321 61.051 62.300 0.119 0.000 0.908 6 V CB 1.831 33.745 31.823 0.152 0.000 1.001 6 V HN 0.873 nan 8.190 nan 0.000 0.431 7 R N 2.215 122.757 120.500 0.070 0.000 2.445 7 R HA 0.612 4.952 4.340 -0.000 0.000 0.308 7 R C -1.133 175.217 176.300 0.085 0.000 0.961 7 R CA -0.314 55.825 56.100 0.065 0.000 0.862 7 R CB 1.575 31.892 30.300 0.029 0.000 1.144 7 R HN 1.015 nan 8.270 nan 0.000 0.447 8 D N 0.781 121.245 120.400 0.107 0.000 2.727 8 D HA 0.376 5.015 4.640 -0.000 0.000 0.264 8 D C -1.359 175.067 176.300 0.209 0.000 1.101 8 D CA -0.062 54.020 54.000 0.136 0.000 1.122 8 D CB 1.548 42.400 40.800 0.087 0.000 1.390 8 D HN 0.747 nan 8.370 nan 0.000 0.606 9 H N -1.327 117.762 119.070 0.031 0.000 3.042 9 H HA 0.524 5.080 4.556 -0.000 0.000 0.346 9 H C -1.031 174.295 175.328 -0.003 0.000 1.294 9 H CA -0.741 55.327 56.048 0.033 0.000 1.141 9 H CB 0.642 30.414 29.762 0.017 0.000 1.872 9 H HN 0.478 nan 8.280 nan 0.000 0.541 13 A N 1.644 124.348 122.820 -0.193 0.000 2.337 13 A HA 1.036 5.356 4.320 -0.000 0.000 0.331 13 A C -0.715 176.754 177.584 -0.191 0.000 1.137 13 A CA 0.085 52.008 52.037 -0.190 0.000 0.807 13 A CB 0.604 19.550 19.000 -0.091 0.000 1.250 13 A HN 1.509 nan 8.150 nan 0.000 0.468 14 H N -1.489 117.341 119.070 -0.400 0.000 2.935 14 H HA 0.700 5.256 4.556 -0.000 0.000 0.297 14 H C -0.930 174.004 175.328 -0.658 0.000 1.423 14 H CA -0.433 55.338 56.048 -0.461 0.000 1.161 14 H CB 0.990 30.482 29.762 -0.450 0.000 1.841 14 H HN 0.907 nan 8.280 nan 0.000 0.506 15 S N 0.614 115.993 115.700 -0.535 0.000 2.627 15 S HA 0.690 5.160 4.470 -0.000 0.000 0.283 15 S C -1.357 172.795 174.600 -0.748 0.000 1.127 15 S CA -0.894 56.973 58.200 -0.555 0.000 0.863 15 S CB 1.837 64.917 63.200 -0.199 0.000 1.121 15 S HN 0.446 nan 8.310 nan 0.000 0.479 16 F N 0.253 120.009 119.950 -0.323 0.000 2.507 16 F HA 0.650 5.177 4.527 -0.000 0.000 0.327 16 F C 0.641 176.255 175.800 -0.310 0.000 1.068 16 F CA -1.103 56.554 58.000 -0.572 0.000 0.965 16 F CB 1.867 40.058 39.000 -1.349 0.000 1.192 16 F HN 0.536 nan 8.300 nan 0.000 0.476 17 R N 1.120 121.608 120.500 -0.021 0.000 2.295 17 R HA 0.689 5.029 4.340 -0.000 0.000 0.324 17 R C -0.773 175.695 176.300 0.280 0.000 0.968 17 R CA -0.308 55.851 56.100 0.098 0.000 0.837 17 R CB 1.228 31.561 30.300 0.055 0.000 1.133 17 R HN 0.923 nan 8.270 nan 0.000 0.450 18 G N 3.048 112.029 108.800 0.302 0.000 2.521 18 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.589 18 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.589 18 G C -0.473 174.566 174.900 0.232 0.000 1.501 18 G CA -0.786 44.490 45.100 0.294 0.000 0.887 18 G HN 0.589 nan 8.290 nan 0.000 0.654 19 D N 0.362 120.808 120.400 0.077 0.000 2.158 19 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 19 D C 2.630 178.908 176.300 -0.037 0.000 0.995 19 D CA 1.533 55.549 54.000 0.026 0.000 0.846 19 D CB 0.135 40.930 40.800 -0.008 0.000 0.941 19 D HN 0.435 nan 8.370 nan 0.000 0.456 20 V N -0.082 119.726 119.914 -0.177 0.000 2.688 20 V HA -0.244 3.875 4.120 -0.000 0.000 0.256 20 V C 1.546 177.421 176.094 -0.365 0.000 1.084 20 V CA 1.389 63.478 62.300 -0.351 0.000 1.103 20 V CB -0.435 31.058 31.823 -0.550 0.000 0.688 20 V HN 0.070 nan 8.190 nan 0.000 0.480 21 F N 0.425 120.363 119.950 -0.021 0.000 2.664 21 F HA 0.412 4.939 4.527 -0.000 0.000 0.296 21 F C 1.893 177.707 175.800 0.024 0.000 1.125 21 F CA 0.622 58.625 58.000 0.005 0.000 1.444 21 F CB -0.784 38.264 39.000 0.079 0.000 1.114 21 F HN 0.324 nan 8.300 nan 0.000 0.576 22 G N 1.749 110.639 108.800 0.150 0.000 2.629 22 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.313 22 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.313 22 G C -1.236 173.719 174.900 0.091 0.000 1.217 22 G CA 0.370 45.522 45.100 0.086 0.000 0.994 22 G HN 0.207 nan 8.290 nan 0.000 0.549 23 P HA 0.201 nan 4.420 nan 0.000 0.229 23 P C 1.508 178.792 177.300 -0.027 0.000 1.160 23 P CA 2.026 65.132 63.100 0.010 0.000 0.777 23 P CB -0.242 31.447 31.700 -0.017 0.000 0.814 24 A N 0.012 122.841 122.820 0.014 0.000 2.239 24 A HA -0.095 4.225 4.320 -0.000 0.000 0.209 24 A C 2.100 179.780 177.584 0.160 0.000 1.171 24 A CA 0.605 52.632 52.037 -0.017 0.000 0.768 24 A CB -0.970 18.182 19.000 0.254 0.000 0.790 24 A HN 0.210 nan 8.150 nan 0.000 0.478 25 Q N -0.075 119.814 119.800 0.148 0.000 2.297 25 Q HA -0.016 4.324 4.340 -0.000 0.000 0.204 25 Q C 0.441 176.471 176.000 0.050 0.000 0.962 25 Q CA 0.395 56.262 55.803 0.107 0.000 0.879 25 Q CB 0.051 28.862 28.738 0.121 0.000 0.947 25 Q HN 0.590 nan 8.270 nan 0.000 0.462 26 R N 0.887 121.419 120.500 0.054 0.000 2.582 26 R HA 0.157 4.497 4.340 -0.000 0.000 0.271 26 R C -0.308 176.062 176.300 0.117 0.000 1.078 26 R CA -0.650 55.483 56.100 0.056 0.000 1.127 26 R CB 0.430 30.753 30.300 0.038 0.000 1.038 26 R HN 0.021 nan 8.270 nan 0.000 0.500 27 L N 4.757 126.015 121.223 0.058 0.000 2.534 27 L HA -0.010 4.330 4.340 -0.000 0.000 0.271 27 L C 0.251 177.189 176.870 0.114 0.000 1.178 27 L CA 0.992 55.850 54.840 0.030 0.000 0.907 27 L CB -0.271 41.785 42.059 -0.004 0.000 1.164 27 L HN 0.690 nan 8.230 nan 0.000 0.482 28 H N 2.920 121.961 119.070 -0.049 0.000 3.742 28 H HA 0.913 5.469 4.556 -0.000 0.000 0.342 28 H C -0.477 174.850 175.328 -0.001 0.000 1.682 28 H CA -0.524 55.513 56.048 -0.018 0.000 1.177 28 H CB 1.113 30.868 29.762 -0.010 0.000 1.602 28 H HN 0.566 nan 8.280 nan 0.000 0.699 29 G N -0.902 107.871 108.800 -0.044 0.000 2.749 29 G HA2 0.665 4.625 3.960 -0.000 0.000 0.300 29 G HA3 0.665 4.625 3.960 -0.000 0.000 0.300 29 G C -1.789 173.015 174.900 -0.161 0.000 1.352 29 G CA -0.367 44.623 45.100 -0.183 0.000 0.789 29 G HN 0.920 nan 8.290 nan 0.000 0.509 30 A N -0.989 121.622 122.820 -0.348 0.000 2.594 30 A HA 0.760 5.080 4.320 -0.000 0.000 0.296 30 A C -0.671 176.602 177.584 -0.518 0.000 1.061 30 A CA -0.423 51.322 52.037 -0.487 0.000 0.689 30 A CB 1.344 19.774 19.000 -0.950 0.000 1.280 30 A HN 0.941 nan 8.150 nan 0.000 0.406 31 T N 2.000 116.343 114.554 -0.352 0.000 2.744 31 T HA 0.584 4.934 4.350 -0.000 0.000 0.291 31 T C -1.066 173.506 174.700 -0.213 0.000 0.957 31 T CA 0.364 62.334 62.100 -0.217 0.000 1.002 31 T CB -0.236 68.602 68.868 -0.049 0.000 0.919 31 T HN 0.304 nan 8.240 nan 0.000 0.468 32 F N 3.189 123.174 119.950 0.059 0.000 2.388 32 F HA 0.429 4.956 4.527 -0.000 0.000 0.358 32 F C 0.343 176.220 175.800 0.129 0.000 1.122 32 F CA -1.452 56.604 58.000 0.093 0.000 1.056 32 F CB 0.694 39.721 39.000 0.046 0.000 1.155 32 F HN 0.293 nan 8.300 nan 0.000 0.461 33 L N 4.472 125.899 121.223 0.341 0.000 2.410 33 L HA 0.329 4.669 4.340 -0.000 0.000 0.273 33 L C -0.334 176.714 176.870 0.298 0.000 1.144 33 L CA -0.498 54.498 54.840 0.261 0.000 0.863 33 L CB 0.334 42.461 42.059 0.113 0.000 1.140 33 L HN 0.251 nan 8.230 nan 0.000 0.463 34 V N 2.679 122.715 119.914 0.205 0.000 2.350 34 V HA 0.262 4.382 4.120 -0.000 0.000 0.285 34 V C -0.621 175.536 176.094 0.105 0.000 1.014 34 V CA -0.658 61.722 62.300 0.133 0.000 0.831 34 V CB 1.551 33.423 31.823 0.082 0.000 1.000 34 V HN 0.603 nan 8.190 nan 0.000 0.433 35 D N 4.391 124.849 120.400 0.097 0.000 2.349 35 D HA 0.624 5.264 4.640 -0.000 0.000 0.232 35 D C 0.018 176.312 176.300 -0.010 0.000 1.071 35 D CA 0.036 54.074 54.000 0.064 0.000 0.832 35 D CB 2.115 42.976 40.800 0.102 0.000 1.086 35 D HN 0.654 nan 8.370 nan 0.000 0.504 36 A N 2.317 125.112 122.820 -0.041 0.000 2.258 36 A HA 0.561 4.881 4.320 -0.000 0.000 0.316 36 A C 0.064 177.460 177.584 -0.313 0.000 1.279 36 A CA -0.550 51.355 52.037 -0.220 0.000 0.876 36 A CB 0.581 19.449 19.000 -0.220 0.000 1.170 36 A HN 0.346 nan 8.150 nan 0.000 0.520 37 T N 3.050 117.374 114.554 -0.383 0.000 2.767 37 T HA 0.559 4.909 4.350 -0.000 0.000 0.284 37 T C -0.808 173.625 174.700 -0.446 0.000 0.973 37 T CA 0.246 62.192 62.100 -0.256 0.000 0.996 37 T CB -0.021 68.781 68.868 -0.110 0.000 0.927 37 T HN 0.350 nan 8.240 nan 0.000 0.456 38 F N 3.480 123.443 119.950 0.021 0.000 2.458 38 F HA 0.555 5.082 4.527 0.000 0.000 0.336 38 F C 0.859 176.679 175.800 0.034 0.000 1.114 38 F CA -1.220 56.791 58.000 0.017 0.000 0.987 38 F CB 1.393 40.400 39.000 0.010 0.000 1.130 38 F HN 0.391 nan 8.300 nan 0.000 0.458 39 R N 3.035 123.641 120.500 0.176 0.000 2.740 39 R HA 0.906 5.246 4.340 -0.000 0.000 0.282 39 R C -1.026 175.359 176.300 0.142 0.000 0.969 39 R CA -1.124 55.062 56.100 0.144 0.000 0.918 39 R CB 2.565 32.916 30.300 0.084 0.000 1.175 39 R HN 0.863 nan 8.270 nan 0.000 0.464 40 R N 0.763 121.366 120.500 0.172 0.000 2.710 40 R HA 0.281 4.621 4.340 -0.000 0.000 0.270 40 R C -0.561 175.879 176.300 0.234 0.000 1.021 40 R CA -0.966 55.225 56.100 0.153 0.000 0.889 40 R CB 1.454 31.819 30.300 0.109 0.000 1.243 40 R HN 0.746 nan 8.270 nan 0.000 0.464 41 E N 0.187 120.487 120.200 0.168 0.000 2.158 41 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 41 E C -0.130 176.721 176.600 0.419 0.000 0.982 41 E CA 0.843 57.346 56.400 0.170 0.000 0.823 41 E CB 0.371 30.060 29.700 -0.017 0.000 0.766 41 E HN 0.357 nan 8.360 nan 0.000 0.468 42 Q N 0.465 120.430 119.800 0.275 0.000 2.347 42 Q HA 0.337 4.677 4.340 -0.000 0.000 0.271 42 Q C -0.582 175.364 176.000 -0.090 0.000 1.064 42 Q CA -0.462 55.457 55.803 0.193 0.000 0.800 42 Q CB 2.442 31.265 28.738 0.143 0.000 1.304 42 Q HN 0.114 nan 8.270 nan 0.000 0.438 43 L N 2.446 123.424 121.223 -0.408 0.000 2.506 43 L HA -0.034 4.306 4.340 -0.000 0.000 0.281 43 L C 1.064 177.822 176.870 -0.186 0.000 1.228 43 L CA 0.017 54.603 54.840 -0.424 0.000 0.850 43 L CB 0.002 41.728 42.059 -0.555 0.000 1.110 43 L HN 0.679 nan 8.230 nan 0.000 0.496 44 D N 1.234 121.546 120.400 -0.146 0.000 2.398 44 D HA -0.065 4.575 4.640 -0.000 0.000 0.264 44 D C 0.907 177.161 176.300 -0.077 0.000 1.263 44 D CA -0.228 53.720 54.000 -0.086 0.000 1.037 44 D CB 0.315 41.072 40.800 -0.072 0.000 1.101 44 D HN 0.703 nan 8.370 nan 0.000 0.551 45 E N -0.978 119.190 120.200 -0.054 0.000 2.268 45 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 45 E C 0.342 176.914 176.600 -0.046 0.000 0.995 45 E CA 0.919 57.293 56.400 -0.043 0.000 0.836 45 E CB -0.253 29.429 29.700 -0.031 0.000 0.763 45 E HN 0.354 nan 8.360 nan 0.000 0.491 46 D N 0.680 121.048 120.400 -0.054 0.000 2.339 46 D HA -0.001 4.639 4.640 -0.000 0.000 0.217 46 D C -0.076 176.186 176.300 -0.063 0.000 1.050 46 D CA 0.129 54.098 54.000 -0.051 0.000 0.856 46 D CB 0.004 40.775 40.800 -0.048 0.000 0.922 46 D HN 0.112 nan 8.370 nan 0.000 0.518 47 N N 0.257 118.906 118.700 -0.086 0.000 2.815 47 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 47 N C -0.635 174.793 175.510 -0.136 0.000 1.114 47 N CA 0.477 53.458 53.050 -0.115 0.000 0.717 47 N CB -1.410 37.029 38.487 -0.080 0.000 1.074 47 N HN 0.465 nan 8.380 nan 0.000 0.555 48 I N -5.983 114.505 120.570 -0.136 0.000 3.145 48 I HA 0.543 4.713 4.170 -0.000 0.000 0.313 48 I C 1.155 177.189 176.117 -0.140 0.000 1.122 48 I CA -1.205 60.020 61.300 -0.124 0.000 0.987 48 I CB 1.428 39.380 38.000 -0.080 0.000 1.236 48 I HN -0.270 nan 8.210 nan 0.000 0.453 49 V N 2.257 122.113 119.914 -0.098 0.000 2.407 49 V HA 0.044 4.164 4.120 -0.000 0.000 0.245 49 V C 0.662 176.713 176.094 -0.071 0.000 1.041 49 V CA 1.264 63.531 62.300 -0.056 0.000 1.040 49 V CB 0.512 32.359 31.823 0.040 0.000 0.671 49 V HN 0.617 nan 8.190 nan 0.000 0.455 50 V N -0.573 119.279 119.914 -0.103 0.000 3.077 50 V HA 0.339 4.459 4.120 -0.000 0.000 0.299 50 V C -1.675 174.328 176.094 -0.152 0.000 1.276 50 V CA -0.986 61.213 62.300 -0.169 0.000 0.993 50 V CB 2.081 33.700 31.823 -0.340 0.000 1.076 50 V HN 0.350 nan 8.190 nan 0.000 0.434 51 D N 4.134 124.449 120.400 -0.142 0.000 2.455 51 D HA -0.026 4.614 4.640 -0.000 0.000 0.265 51 D C 1.059 177.281 176.300 -0.130 0.000 1.284 51 D CA 0.698 54.630 54.000 -0.112 0.000 0.944 51 D CB 0.747 41.490 40.800 -0.097 0.000 1.121 51 D HN 0.620 nan 8.370 nan 0.000 0.525 52 I N 3.465 123.980 120.570 -0.091 0.000 2.493 52 I HA -0.109 4.061 4.170 -0.000 0.000 0.254 52 I C 2.053 178.138 176.117 -0.052 0.000 1.160 52 I CA 1.053 62.311 61.300 -0.071 0.000 1.445 52 I CB 0.089 38.070 38.000 -0.031 0.000 1.086 52 I HN 0.533 nan 8.210 nan 0.000 0.433 53 G N 0.802 109.574 108.800 -0.046 0.000 2.418 53 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 53 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 53 G C 1.595 176.471 174.900 -0.040 0.000 1.158 53 G CA 0.632 45.712 45.100 -0.032 0.000 0.771 53 G HN 0.367 nan 8.290 nan 0.000 0.545 54 L N 0.550 121.735 121.223 -0.064 0.000 2.109 54 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 54 L C 3.413 180.229 176.870 -0.092 0.000 1.086 54 L CA 0.791 55.588 54.840 -0.071 0.000 0.760 54 L CB -0.466 41.542 42.059 -0.085 0.000 0.910 54 L HN 0.301 nan 8.230 nan 0.000 0.437 55 A N 0.729 123.456 122.820 -0.155 0.000 1.865 55 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 55 A C 2.471 180.055 177.584 -0.000 0.000 1.191 55 A CA 2.666 54.589 52.037 -0.189 0.000 0.623 55 A CB -1.101 17.703 19.000 -0.327 0.000 0.826 55 A HN 0.522 nan 8.150 nan 0.000 0.444 56 T N -2.219 112.341 114.554 0.010 0.000 2.821 56 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 56 T C 2.000 176.722 174.700 0.036 0.000 1.046 56 T CA 1.504 63.631 62.100 0.045 0.000 1.139 56 T CB -0.446 68.444 68.868 0.036 0.000 0.871 56 T HN 0.605 nan 8.240 nan 0.000 0.454 57 Q N 0.672 120.481 119.800 0.014 0.000 2.050 57 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 57 Q C 2.273 178.287 176.000 0.022 0.000 0.980 57 Q CA 1.577 57.389 55.803 0.014 0.000 0.840 57 Q CB -0.069 28.669 28.738 -0.000 0.000 0.898 57 Q HN 0.485 nan 8.270 nan 0.000 0.424 58 E N 0.540 120.753 120.200 0.022 0.000 2.072 58 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 58 E C 2.084 178.723 176.600 0.064 0.000 0.982 58 E CA 0.542 56.964 56.400 0.036 0.000 0.803 58 E CB -0.327 29.390 29.700 0.028 0.000 0.755 58 E HN 0.313 nan 8.360 nan 0.000 0.453 59 L N 1.075 122.355 121.223 0.094 0.000 2.042 59 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 59 L C 2.173 179.079 176.870 0.061 0.000 1.076 59 L CA 2.341 57.240 54.840 0.099 0.000 0.749 59 L CB -1.055 41.084 42.059 0.133 0.000 0.893 59 L HN 0.140 nan 8.230 nan 0.000 0.432 60 G N -1.130 107.701 108.800 0.051 0.000 2.440 60 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 60 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 60 G C 1.580 176.498 174.900 0.030 0.000 1.154 60 G CA 0.942 46.064 45.100 0.036 0.000 0.767 60 G HN 0.664 nan 8.290 nan 0.000 0.552 61 A N -0.046 122.793 122.820 0.032 0.000 1.898 61 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 61 A C 2.618 180.220 177.584 0.031 0.000 1.181 61 A CA 1.713 53.767 52.037 0.028 0.000 0.620 61 A CB -0.577 18.438 19.000 0.025 0.000 0.819 61 A HN 0.243 nan 8.150 nan 0.000 0.442 62 V N 0.321 120.256 119.914 0.035 0.000 2.261 62 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 62 V C 2.747 178.861 176.094 0.033 0.000 1.047 62 V CA 2.186 64.506 62.300 0.034 0.000 1.015 62 V CB -0.963 30.881 31.823 0.036 0.000 0.642 62 V HN 0.613 nan 8.190 nan 0.000 0.446 63 V N -0.435 119.495 119.914 0.026 0.000 2.809 63 V HA 0.073 4.193 4.120 -0.000 0.000 0.256 63 V C 2.330 178.431 176.094 0.012 0.000 1.080 63 V CA 1.836 64.145 62.300 0.016 0.000 1.102 63 V CB -1.325 30.501 31.823 0.006 0.000 0.705 63 V HN 0.422 nan 8.190 nan 0.000 0.475 64 G N 0.306 109.116 108.800 0.018 0.000 2.462 64 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.220 64 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.220 64 G C 1.584 176.509 174.900 0.042 0.000 1.121 64 G CA 0.943 46.059 45.100 0.027 0.000 0.758 64 G HN 0.926 nan 8.290 nan 0.000 0.559 65 A N -0.266 122.580 122.820 0.044 0.000 2.167 65 A HA 0.389 4.709 4.320 -0.000 0.000 0.214 65 A C 2.138 179.768 177.584 0.076 0.000 1.151 65 A CA 0.600 52.668 52.037 0.053 0.000 0.735 65 A CB -0.093 18.935 19.000 0.046 0.000 0.802 65 A HN 0.378 nan 8.150 nan 0.000 0.467 66 L N -1.367 119.900 121.223 0.074 0.000 2.575 66 L HA 0.155 4.495 4.340 -0.000 0.000 0.228 66 L C 0.651 177.547 176.870 0.042 0.000 1.075 66 L CA -0.345 54.550 54.840 0.093 0.000 0.867 66 L CB -0.184 41.928 42.059 0.087 0.000 1.097 66 L HN 0.196 nan 8.230 nan 0.000 0.485 67 N N 0.231 118.935 118.700 0.007 0.000 2.479 67 N HA -0.070 4.670 4.740 -0.000 0.000 0.257 67 N C -0.317 175.205 175.510 0.019 0.000 1.232 67 N CA 0.289 53.284 53.050 -0.092 0.000 0.920 67 N CB 0.123 38.539 38.487 -0.118 0.000 1.105 67 N HN 0.062 nan 8.380 nan 0.000 0.444 68 Y N -1.125 119.161 120.300 -0.023 0.000 3.589 68 Y HA -0.300 4.249 4.550 -0.000 0.000 0.218 68 Y C 0.152 176.045 175.900 -0.012 0.000 1.234 68 Y CA 0.648 58.735 58.100 -0.021 0.000 1.576 68 Y CB -1.647 36.802 38.460 -0.019 0.000 1.487 68 Y HN 0.425 nan 8.280 nan 0.000 0.616 69 R N 0.021 120.568 120.500 0.079 0.000 2.795 69 R HA 0.461 4.801 4.340 -0.000 0.000 0.275 69 R C -0.378 175.937 176.300 0.025 0.000 0.981 69 R CA -1.282 54.857 56.100 0.065 0.000 0.917 69 R CB 1.103 31.450 30.300 0.079 0.000 1.202 69 R HN 0.035 nan 8.270 nan 0.000 0.469 70 N N 2.662 121.378 118.700 0.028 0.000 2.415 70 N HA 0.075 4.815 4.740 -0.000 0.000 0.246 70 N C 0.636 176.174 175.510 0.047 0.000 1.078 70 N CA -0.019 53.036 53.050 0.010 0.000 0.942 70 N CB 0.679 39.171 38.487 0.008 0.000 1.140 70 N HN 0.611 nan 8.380 nan 0.000 0.501 71 L N 1.727 122.980 121.223 0.050 0.000 2.362 71 L HA -0.080 4.260 4.340 -0.000 0.000 0.219 71 L C 0.928 177.899 176.870 0.167 0.000 1.134 71 L CA 0.574 55.505 54.840 0.151 0.000 0.807 71 L CB -0.134 41.979 42.059 0.090 0.000 0.927 71 L HN 0.415 nan 8.230 nan 0.000 0.447 72 D N 0.254 120.700 120.400 0.077 0.000 2.218 72 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 72 D C 1.483 177.821 176.300 0.064 0.000 0.976 72 D CA 0.979 55.010 54.000 0.052 0.000 0.853 72 D CB -0.113 40.686 40.800 -0.001 0.000 0.939 72 D HN 0.283 nan 8.370 nan 0.000 0.481 73 N N 0.613 119.352 118.700 0.065 0.000 2.230 73 N HA -0.006 4.734 4.740 -0.000 0.000 0.202 73 N C -0.214 175.327 175.510 0.052 0.000 1.119 73 N CA 0.113 53.191 53.050 0.047 0.000 0.851 73 N CB 0.581 39.087 38.487 0.031 0.000 0.990 73 N HN 0.115 nan 8.380 nan 0.000 0.497 74 E N 1.236 121.492 120.200 0.094 0.000 2.223 74 E HA 0.135 4.485 4.350 -0.000 0.000 0.282 74 E C -1.423 175.153 176.600 -0.041 0.000 1.046 74 E CA -1.819 54.611 56.400 0.049 0.000 0.857 74 E CB 1.356 31.148 29.700 0.152 0.000 1.055 74 E HN 0.056 nan 8.360 nan 0.000 0.409 75 P HA -0.154 nan 4.420 nan 0.000 0.217 75 P C 0.582 177.774 177.300 -0.179 0.000 1.148 75 P CA 1.010 64.053 63.100 -0.095 0.000 0.828 75 P CB 0.425 32.076 31.700 -0.082 0.000 0.783 76 D N -1.461 118.705 120.400 -0.389 0.000 2.218 76 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 76 D C 0.973 176.942 176.300 -0.550 0.000 0.976 76 D CA 1.028 54.664 54.000 -0.607 0.000 0.853 76 D CB -0.477 39.685 40.800 -1.064 0.000 0.939 76 D HN 0.342 nan 8.370 nan 0.000 0.481 77 F N -0.253 119.744 119.950 0.079 0.000 2.698 77 F HA 0.425 4.952 4.527 -0.000 0.000 0.304 77 F C 0.824 176.634 175.800 0.018 0.000 1.108 77 F CA -0.836 57.213 58.000 0.080 0.000 1.263 77 F CB 0.190 39.262 39.000 0.120 0.000 1.013 77 F HN -0.244 nan 8.300 nan 0.000 0.532 78 A N 0.843 123.721 122.820 0.096 0.000 2.566 78 A HA 0.357 4.677 4.320 -0.000 0.000 0.245 78 A C 1.577 179.188 177.584 0.045 0.000 1.056 78 A CA 0.955 53.026 52.037 0.057 0.000 0.757 78 A CB -0.726 18.286 19.000 0.020 0.000 0.979 78 A HN 1.041 nan 8.150 nan 0.000 0.508 79 G N 1.083 109.901 108.800 0.030 0.000 2.168 79 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.263 79 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.263 79 G C 0.165 175.055 174.900 -0.016 0.000 0.977 79 G CA 0.385 45.490 45.100 0.008 0.000 0.659 79 G HN 1.517 nan 8.290 nan 0.000 0.533 80 V N 0.794 120.690 119.914 -0.029 0.000 2.513 80 V HA 0.460 4.580 4.120 -0.000 0.000 0.299 80 V C 0.030 176.016 176.094 -0.180 0.000 1.035 80 V CA -1.418 60.793 62.300 -0.147 0.000 0.889 80 V CB 1.792 33.475 31.823 -0.233 0.000 0.988 80 V HN 0.249 nan 8.190 nan 0.000 0.440 81 N N 2.651 121.225 118.700 -0.211 0.000 2.431 81 N HA 0.101 4.841 4.740 -0.000 0.000 0.265 81 N C 0.670 176.074 175.510 -0.177 0.000 1.184 81 N CA 0.030 53.016 53.050 -0.107 0.000 0.943 81 N CB 1.109 39.528 38.487 -0.114 0.000 1.080 81 N HN 0.869 nan 8.380 nan 0.000 0.477 82 T N -1.193 113.394 114.554 0.054 0.000 4.058 82 T HA 0.138 4.488 4.350 -0.000 0.000 0.252 82 T C 0.742 175.728 174.700 0.477 0.000 1.264 82 T CA -0.941 61.263 62.100 0.173 0.000 1.094 82 T CB -0.895 68.033 68.868 0.101 0.000 1.316 82 T HN 0.324 nan 8.240 nan 0.000 0.872 83 S N 1.160 117.044 115.700 0.308 0.000 2.576 83 S HA 0.085 4.555 4.470 -0.000 0.000 0.272 83 S C 1.517 176.243 174.600 0.209 0.000 1.352 83 S CA -0.371 57.961 58.200 0.221 0.000 1.021 83 S CB 0.478 63.678 63.200 0.000 0.000 0.887 83 S HN 0.460 nan 8.310 nan 0.000 0.542 84 T N 1.851 116.509 114.554 0.173 0.000 2.665 84 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 84 T C 1.926 176.574 174.700 -0.087 0.000 1.035 84 T CA 1.792 63.862 62.100 -0.050 0.000 1.151 84 T CB -0.553 68.384 68.868 0.116 0.000 0.862 84 T HN 0.888 nan 8.240 nan 0.000 0.438 85 E N 1.091 121.295 120.200 0.006 0.000 2.072 85 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 85 E C 2.125 178.713 176.600 -0.020 0.000 0.985 85 E CA 1.036 57.438 56.400 0.003 0.000 0.801 85 E CB -0.824 28.897 29.700 0.035 0.000 0.750 85 E HN 0.563 nan 8.360 nan 0.000 0.452 86 F N 2.212 122.092 119.950 -0.116 0.000 2.102 86 F HA -0.067 4.460 4.527 0.000 0.000 0.298 86 F C 2.233 177.910 175.800 -0.204 0.000 1.105 86 F CA 1.225 59.136 58.000 -0.149 0.000 1.239 86 F CB -0.210 38.729 39.000 -0.101 0.000 0.991 86 F HN -0.116 nan 8.300 nan 0.000 0.474 87 L N 0.056 121.121 121.223 -0.264 0.000 2.131 87 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 87 L C 2.827 179.466 176.870 -0.385 0.000 1.092 87 L CA 0.990 55.577 54.840 -0.421 0.000 0.759 87 L CB -1.211 40.618 42.059 -0.383 0.000 0.903 87 L HN 0.290 nan 8.230 nan 0.000 0.435 88 A N 0.409 123.051 122.820 -0.296 0.000 1.908 88 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 88 A C 2.411 179.865 177.584 -0.217 0.000 1.181 88 A CA 2.179 54.101 52.037 -0.192 0.000 0.627 88 A CB -0.451 18.501 19.000 -0.080 0.000 0.818 88 A HN 0.376 nan 8.150 nan 0.000 0.445 89 K N -0.363 119.767 120.400 -0.449 0.000 2.057 89 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 89 K C 1.796 178.097 176.600 -0.499 0.000 1.050 89 K CA 1.442 57.263 56.287 -0.777 0.000 0.935 89 K CB -0.290 31.467 32.500 -1.238 0.000 0.715 89 K HN 0.190 nan 8.250 nan 0.000 0.439 90 V N 1.818 121.399 119.914 -0.555 0.000 2.282 90 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 90 V C 2.309 178.293 176.094 -0.183 0.000 1.057 90 V CA 1.999 64.074 62.300 -0.375 0.000 1.032 90 V CB -0.342 31.238 31.823 -0.406 0.000 0.645 90 V HN 0.343 nan 8.190 nan 0.000 0.447 91 I N 0.090 120.556 120.570 -0.174 0.000 2.252 91 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 91 I C 2.658 178.741 176.117 -0.056 0.000 1.102 91 I CA 1.331 62.577 61.300 -0.089 0.000 1.385 91 I CB -0.625 37.320 38.000 -0.091 0.000 1.064 91 I HN 0.282 nan 8.210 nan 0.000 0.414 92 A N 0.670 123.459 122.820 -0.052 0.000 1.883 92 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 92 A C 1.952 179.548 177.584 0.020 0.000 1.186 92 A CA 2.226 54.270 52.037 0.011 0.000 0.624 92 A CB -0.611 18.486 19.000 0.162 0.000 0.822 92 A HN 0.342 nan 8.150 nan 0.000 0.444 93 D N -0.737 119.660 120.400 -0.005 0.000 2.144 93 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 93 D C 2.220 178.527 176.300 0.012 0.000 0.978 93 D CA 0.994 55.002 54.000 0.012 0.000 0.833 93 D CB -0.312 40.473 40.800 -0.025 0.000 0.961 93 D HN 0.456 nan 8.370 nan 0.000 0.470 94 R N 0.044 120.543 120.500 -0.003 0.000 2.092 94 R HA 0.030 4.370 4.340 -0.000 0.000 0.231 94 R C 2.494 178.808 176.300 0.023 0.000 1.119 94 R CA 0.481 56.589 56.100 0.013 0.000 0.970 94 R CB -0.256 30.052 30.300 0.012 0.000 0.864 94 R HN 0.200 nan 8.270 nan 0.000 0.440 95 L N 0.181 121.419 121.223 0.026 0.000 2.046 95 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 95 L C 2.678 179.565 176.870 0.027 0.000 1.077 95 L CA 1.204 56.078 54.840 0.056 0.000 0.747 95 L CB -0.572 41.534 42.059 0.079 0.000 0.896 95 L HN 0.253 nan 8.230 nan 0.000 0.432 96 A N -0.172 122.641 122.820 -0.011 0.000 1.883 96 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 96 A C 2.250 179.747 177.584 -0.145 0.000 1.186 96 A CA 2.039 54.006 52.037 -0.117 0.000 0.624 96 A CB -0.597 18.379 19.000 -0.040 0.000 0.822 96 A HN 0.487 nan 8.150 nan 0.000 0.444 97 E N -0.409 119.796 120.200 0.009 0.000 2.085 97 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 97 E C 2.251 178.876 176.600 0.042 0.000 0.994 97 E CA 1.320 57.762 56.400 0.070 0.000 0.801 97 E CB -0.084 29.655 29.700 0.065 0.000 0.743 97 E HN 0.620 nan 8.360 nan 0.000 0.453 98 R N -0.207 120.302 120.500 0.015 0.000 2.092 98 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 98 R C 2.464 178.762 176.300 -0.005 0.000 1.119 98 R CA 1.145 57.254 56.100 0.016 0.000 0.970 98 R CB -0.185 30.128 30.300 0.023 0.000 0.864 98 R HN 0.095 nan 8.270 nan 0.000 0.440 99 V N 0.427 120.309 119.914 -0.053 0.000 2.287 99 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 99 V C 1.749 177.815 176.094 -0.048 0.000 1.053 99 V CA 2.041 64.286 62.300 -0.091 0.000 1.027 99 V CB -0.584 31.136 31.823 -0.171 0.000 0.646 99 V HN 0.432 nan 8.190 nan 0.000 0.447 100 H N 0.337 119.428 119.070 0.036 0.000 2.491 100 H HA -0.091 4.465 4.556 -0.000 0.000 0.290 100 H C 2.104 177.443 175.328 0.018 0.000 1.050 100 H CA 1.228 57.292 56.048 0.026 0.000 1.309 100 H CB 0.061 29.840 29.762 0.027 0.000 1.392 100 H HN 0.523 nan 8.280 nan 0.000 0.554 101 K N -0.176 120.294 120.400 0.117 0.000 2.444 101 K HA 0.164 4.484 4.320 -0.000 0.000 0.193 101 K C 1.006 177.632 176.600 0.042 0.000 1.024 101 K CA 0.606 56.934 56.287 0.069 0.000 1.077 101 K CB 0.711 33.242 32.500 0.051 0.000 0.833 101 K HN 0.239 nan 8.250 nan 0.000 0.517 102 G N 0.491 109.314 108.800 0.037 0.000 2.157 102 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.248 102 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.248 102 G C 0.889 175.788 174.900 -0.002 0.000 0.979 102 G CA 0.127 45.237 45.100 0.016 0.000 0.650 102 G HN 0.494 nan 8.290 nan 0.000 0.529 103 A N -0.794 122.024 122.820 -0.003 0.000 2.119 103 A HA 0.490 4.810 4.320 -0.000 0.000 0.217 103 A C 1.866 179.429 177.584 -0.034 0.000 1.153 103 A CA 1.655 53.685 52.037 -0.012 0.000 0.692 103 A CB -0.093 18.905 19.000 -0.002 0.000 0.799 103 A HN 0.849 nan 8.150 nan 0.000 0.458 104 L N -0.616 120.576 121.223 -0.052 0.000 2.741 104 L HA 0.431 4.770 4.340 -0.000 0.000 0.237 104 L C 0.903 177.719 176.870 -0.090 0.000 1.178 104 L CA 0.977 55.758 54.840 -0.099 0.000 0.973 104 L CB -0.187 41.775 42.059 -0.162 0.000 1.255 104 L HN 0.505 nan 8.230 nan 0.000 0.498 105 G N -0.902 107.865 108.800 -0.055 0.000 2.675 105 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 105 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 105 G C 0.451 175.333 174.900 -0.030 0.000 1.215 105 G CA -0.664 44.409 45.100 -0.044 0.000 0.777 105 G HN -0.010 nan 8.290 nan 0.000 0.638 106 E N 0.531 120.719 120.200 -0.020 0.000 2.153 106 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 106 E C 2.663 179.257 176.600 -0.009 0.000 0.988 106 E CA 1.726 58.121 56.400 -0.008 0.000 0.811 106 E CB -0.507 29.190 29.700 -0.005 0.000 0.746 106 E HN 0.898 nan 8.360 nan 0.000 0.466 107 G N 1.082 109.868 108.800 -0.022 0.000 2.432 107 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 107 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 107 G C 1.663 176.549 174.900 -0.024 0.000 1.135 107 G CA 0.896 45.981 45.100 -0.025 0.000 0.767 107 G HN 0.372 nan 8.290 nan 0.000 0.550 108 A N 0.689 123.487 122.820 -0.037 0.000 2.121 108 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 108 A C 2.328 179.914 177.584 0.003 0.000 1.154 108 A CA 1.014 53.028 52.037 -0.038 0.000 0.679 108 A CB -0.299 18.652 19.000 -0.083 0.000 0.795 108 A HN 0.394 nan 8.150 nan 0.000 0.458 109 R N -0.656 119.857 120.500 0.022 0.000 2.241 109 R HA -0.081 4.259 4.340 -0.000 0.000 0.224 109 R C 1.913 178.251 176.300 0.063 0.000 1.101 109 R CA 0.834 56.971 56.100 0.063 0.000 0.995 109 R CB -0.347 29.993 30.300 0.066 0.000 0.870 109 R HN 0.475 nan 8.270 nan 0.000 0.463 110 G N 0.777 109.601 108.800 0.039 0.000 2.920 110 G HA2 0.045 4.005 3.960 -0.000 0.000 0.208 110 G HA3 0.045 4.005 3.960 -0.000 0.000 0.208 110 G C 0.501 175.430 174.900 0.048 0.000 1.159 110 G CA -0.282 44.842 45.100 0.039 0.000 0.784 110 G HN 0.048 nan 8.290 nan 0.000 0.535 111 L N 0.322 121.579 121.223 0.056 0.000 2.483 111 L HA 0.249 4.589 4.340 -0.000 0.000 0.276 111 L C 1.855 178.770 176.870 0.074 0.000 1.213 111 L CA -0.231 54.654 54.840 0.075 0.000 0.843 111 L CB 1.036 43.156 42.059 0.102 0.000 1.107 111 L HN 0.129 nan 8.230 nan 0.000 0.487 112 A N 2.061 124.924 122.820 0.071 0.000 1.984 112 A HA 0.459 4.779 4.320 -0.000 0.000 0.214 112 A C 0.866 178.475 177.584 0.042 0.000 1.173 112 A CA 0.996 53.064 52.037 0.051 0.000 0.673 112 A CB -0.028 18.995 19.000 0.039 0.000 0.830 112 A HN 0.874 nan 8.150 nan 0.000 0.453 113 G N -2.096 106.731 108.800 0.044 0.000 2.342 113 G HA2 0.495 4.455 3.960 -0.000 0.000 0.297 113 G HA3 0.495 4.455 3.960 -0.000 0.000 0.297 113 G C -1.791 173.105 174.900 -0.007 0.000 1.313 113 G CA -0.677 44.430 45.100 0.011 0.000 0.830 113 G HN 0.353 nan 8.290 nan 0.000 0.506 114 L N -0.316 120.865 121.223 -0.069 0.000 2.434 114 L HA 0.763 5.103 4.340 -0.000 0.000 0.260 114 L C -0.592 176.180 176.870 -0.163 0.000 0.983 114 L CA -0.839 53.907 54.840 -0.157 0.000 0.820 114 L CB 2.853 44.816 42.059 -0.160 0.000 1.361 114 L HN 0.591 nan 8.230 nan 0.000 0.410 115 T N 1.219 115.657 114.554 -0.194 0.000 2.886 115 T HA 0.591 4.941 4.350 -0.000 0.000 0.292 115 T C -0.812 173.803 174.700 -0.142 0.000 1.012 115 T CA -0.460 61.555 62.100 -0.142 0.000 0.982 115 T CB 2.422 71.227 68.868 -0.104 0.000 1.018 115 T HN 0.181 nan 8.240 nan 0.000 0.451 116 V N 3.128 123.001 119.914 -0.069 0.000 2.448 116 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 116 V C -0.111 175.965 176.094 -0.029 0.000 1.025 116 V CA -0.615 61.649 62.300 -0.061 0.000 0.859 116 V CB 2.037 33.828 31.823 -0.053 0.000 0.988 116 V HN 1.011 nan 8.190 nan 0.000 0.431 117 T N 6.264 120.798 114.554 -0.033 0.000 2.792 117 T HA 0.671 5.021 4.350 -0.000 0.000 0.280 117 T C -0.788 173.871 174.700 -0.067 0.000 0.990 117 T CA -0.373 61.695 62.100 -0.054 0.000 0.960 117 T CB 1.313 70.144 68.868 -0.061 0.000 0.939 117 T HN 0.218 nan 8.240 nan 0.000 0.439 118 L N 4.160 125.325 121.223 -0.097 0.000 2.313 118 L HA 0.382 4.722 4.340 -0.000 0.000 0.283 118 L C -0.016 176.882 176.870 0.046 0.000 1.013 118 L CA -0.474 54.353 54.840 -0.022 0.000 0.816 118 L CB 1.032 42.964 42.059 -0.211 0.000 1.236 118 L HN 0.650 nan 8.230 nan 0.000 0.419 119 H N 3.270 122.501 119.070 0.268 0.000 2.581 119 H HA 0.176 4.731 4.556 -0.000 0.000 0.308 119 H C 0.265 175.833 175.328 0.400 0.000 1.040 119 H CA -0.187 56.055 56.048 0.323 0.000 1.231 119 H CB 1.340 31.187 29.762 0.142 0.000 1.396 119 H HN 0.740 nan 8.280 nan 0.000 0.467 120 E N 2.178 122.696 120.200 0.531 0.000 2.230 120 E HA -0.017 4.332 4.350 -0.000 0.000 0.192 120 E C 0.284 177.038 176.600 0.257 0.000 0.987 120 E CA 0.330 56.963 56.400 0.388 0.000 0.841 120 E CB 0.493 30.447 29.700 0.422 0.000 0.783 120 E HN 0.470 nan 8.360 nan 0.000 0.481 121 S N -0.424 115.475 115.700 0.331 0.000 2.757 121 S HA 0.122 4.592 4.470 -0.000 0.000 0.285 121 S C 0.576 175.414 174.600 0.397 0.000 1.196 121 S CA -0.301 58.096 58.200 0.329 0.000 0.856 121 S CB 0.563 63.962 63.200 0.331 0.000 1.212 121 S HN 0.345 nan 8.310 nan 0.000 0.516 122 H N 0.515 119.693 119.070 0.179 0.000 2.555 122 H HA 0.200 4.756 4.556 -0.000 0.000 0.269 122 H C 1.299 176.820 175.328 0.320 0.000 0.988 122 H CA 1.389 57.547 56.048 0.184 0.000 1.178 122 H CB -0.696 29.128 29.762 0.103 0.000 1.373 122 H HN 0.740 nan 8.280 nan 0.000 0.588 123 V N -3.464 116.441 119.914 -0.016 0.000 3.330 123 V HA 0.779 4.899 4.120 -0.000 0.000 0.309 123 V C 0.532 176.648 176.094 0.038 0.000 1.481 123 V CA -0.129 62.144 62.300 -0.044 0.000 1.068 123 V CB -0.191 31.432 31.823 -0.333 0.000 0.935 123 V HN 0.601 nan 8.190 nan 0.000 0.453 124 A N 0.944 123.904 122.820 0.233 0.000 2.459 124 A HA 0.837 5.157 4.320 -0.000 0.000 0.296 124 A C -1.296 176.512 177.584 0.375 0.000 1.039 124 A CA -0.405 51.693 52.037 0.102 0.000 0.698 124 A CB 1.157 20.211 19.000 0.091 0.000 1.261 124 A HN 1.155 nan 8.150 nan 0.000 0.405 125 W N 0.435 121.759 121.300 0.040 0.000 3.042 125 W HA 0.862 5.522 4.660 -0.000 0.000 0.342 125 W C -0.478 176.004 176.519 -0.063 0.000 1.240 125 W CA -0.503 56.818 57.345 -0.040 0.000 1.166 125 W CB 1.211 30.539 29.460 -0.220 0.000 1.469 125 W HN 1.327 nan 8.180 nan 0.000 0.579 126 A N 1.537 124.425 122.820 0.112 0.000 2.556 126 A HA 0.893 5.213 4.320 -0.000 0.000 0.294 126 A C -0.802 176.801 177.584 0.032 0.000 1.091 126 A CA -0.274 51.780 52.037 0.028 0.000 0.704 126 A CB 1.561 20.569 19.000 0.014 0.000 1.300 126 A HN 1.486 nan 8.150 nan 0.000 0.406 127 S N -0.120 115.603 115.700 0.037 0.000 2.618 127 S HA 0.791 5.261 4.470 -0.000 0.000 0.277 127 S C -1.405 173.256 174.600 0.101 0.000 1.138 127 S CA -0.570 57.658 58.200 0.046 0.000 0.844 127 S CB 1.577 64.802 63.200 0.042 0.000 1.127 127 S HN 1.669 nan 8.310 nan 0.000 0.474 128 Y N 0.459 120.723 120.300 -0.061 0.000 2.421 128 Y HA 0.589 5.139 4.550 -0.000 0.000 0.339 128 Y C -1.118 174.745 175.900 -0.061 0.000 0.996 128 Y CA -0.560 57.505 58.100 -0.060 0.000 1.046 128 Y CB 1.821 40.233 38.460 -0.080 0.000 1.226 128 Y HN 0.902 nan 8.280 nan 0.000 0.445 129 E N 5.954 125.784 120.200 -0.618 0.000 2.199 129 E HA 0.605 4.955 4.350 -0.000 0.000 0.269 129 E C -1.209 174.962 176.600 -0.714 0.000 0.899 129 E CA -1.128 54.981 56.400 -0.484 0.000 0.772 129 E CB 2.176 31.712 29.700 -0.274 0.000 1.155 129 E HN 0.695 nan 8.360 nan 0.000 0.408 130 R N 0.365 120.616 120.500 -0.414 0.000 2.739 130 R HA 0.786 5.126 4.340 -0.000 0.000 0.271 130 R C -1.119 175.115 176.300 -0.110 0.000 1.010 130 R CA -1.042 54.899 56.100 -0.266 0.000 0.897 130 R CB 1.074 31.293 30.300 -0.136 0.000 1.236 130 R HN 0.429 nan 8.270 nan 0.000 0.466 131 A N 2.065 124.854 122.820 -0.051 0.000 2.332 131 A HA 0.558 4.878 4.320 -0.000 0.000 0.258 131 A C -0.279 177.330 177.584 0.041 0.000 1.087 131 A CA -0.696 51.339 52.037 -0.004 0.000 0.802 131 A CB 0.379 19.383 19.000 0.007 0.000 1.042 131 A HN 0.584 nan 8.150 nan 0.000 0.489 132 L N 0.000 121.262 121.223 0.065 0.000 2.949 132 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 132 L CA 0.000 54.919 54.840 0.132 0.000 0.813 132 L CB 0.000 42.109 42.059 0.084 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502