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 1ugw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHVSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 45.028 45.100 -0.121 0.000 0.502 2 K N 0.473 120.897 120.400 0.039 0.000 2.262 2 K HA 0.640 4.960 4.320 -0.000 0.000 0.282 2 K C 0.462 177.105 176.600 0.072 0.000 1.066 2 K CA -0.216 56.146 56.287 0.125 0.000 0.901 2 K CB 0.870 33.508 32.500 0.230 0.000 1.089 2 K HN 0.792 nan 8.250 nan 0.000 0.476 3 A N 4.327 127.181 122.820 0.056 0.000 2.407 3 A HA 0.435 4.755 4.320 -0.000 0.000 0.248 3 A C -0.509 177.127 177.584 0.086 0.000 1.082 3 A CA -0.344 51.692 52.037 -0.002 0.000 0.785 3 A CB -0.122 18.892 19.000 0.023 0.000 1.020 3 A HN 0.738 nan 8.150 nan 0.000 0.489 4 F N -0.513 119.388 119.950 -0.082 0.000 2.613 4 F HA 0.795 5.322 4.527 -0.000 0.000 0.314 4 F C -1.054 174.740 175.800 -0.010 0.000 1.075 4 F CA -1.277 56.655 58.000 -0.113 0.000 0.945 4 F CB 2.000 40.680 39.000 -0.533 0.000 1.310 4 F HN 0.393 nan 8.300 nan 0.000 0.467 5 D N 1.367 121.922 120.400 0.258 0.000 2.354 5 D HA 0.204 4.844 4.640 -0.000 0.000 0.230 5 D C -0.519 176.007 176.300 0.377 0.000 1.361 5 D CA -0.248 53.904 54.000 0.253 0.000 0.992 5 D CB 1.121 42.020 40.800 0.165 0.000 1.409 5 D HN 0.583 nan 8.370 nan 0.000 0.573 6 D N 2.061 122.773 120.400 0.519 0.000 2.224 6 D HA 0.210 4.850 4.640 -0.000 0.000 0.205 6 D C 1.380 177.792 176.300 0.187 0.000 0.965 6 D CA 1.583 55.872 54.000 0.482 0.000 0.852 6 D CB 0.066 41.274 40.800 0.680 0.000 0.947 6 D HN 0.753 nan 8.370 nan 0.000 0.494 7 G N 0.036 108.793 108.800 -0.071 0.000 2.627 7 G HA2 0.130 4.090 3.960 -0.000 0.000 0.214 7 G HA3 0.130 4.090 3.960 -0.000 0.000 0.214 7 G C -0.592 173.671 174.900 -1.062 0.000 1.331 7 G CA -0.328 44.419 45.100 -0.589 0.000 0.891 7 G HN 0.516 nan 8.290 nan 0.000 0.539 8 A N -0.758 121.410 122.820 -1.086 0.000 2.324 8 A HA 0.961 5.281 4.320 -0.000 0.000 0.330 8 A C -0.500 176.523 177.584 -0.934 0.000 1.165 8 A CA -0.166 51.377 52.037 -0.823 0.000 0.813 8 A CB 0.885 19.577 19.000 -0.513 0.000 1.197 8 A HN 1.271 nan 8.150 nan 0.000 0.484 9 F N -0.604 119.121 119.950 -0.375 0.000 2.953 9 F HA 0.472 4.999 4.527 -0.000 0.000 0.360 9 F C 1.592 177.329 175.800 -0.104 0.000 1.249 9 F CA -0.039 57.795 58.000 -0.276 0.000 1.063 9 F CB 0.995 39.792 39.000 -0.337 0.000 1.500 9 F HN 0.458 nan 8.300 nan 0.000 0.517 10 T N -0.825 113.844 114.554 0.191 0.000 3.057 10 T HA 0.525 4.874 4.350 -0.000 0.000 0.254 10 T C 0.400 175.225 174.700 0.208 0.000 1.094 10 T CA 0.549 62.740 62.100 0.152 0.000 1.088 10 T CB 0.098 69.057 68.868 0.151 0.000 0.934 10 T HN 0.877 nan 8.240 nan 0.000 0.497 11 G N 0.688 109.621 108.800 0.222 0.000 2.321 11 G HA2 0.457 4.417 3.960 -0.000 0.000 0.296 11 G HA3 0.457 4.417 3.960 -0.000 0.000 0.296 11 G C -2.287 172.695 174.900 0.137 0.000 1.287 11 G CA -0.953 44.291 45.100 0.239 0.000 0.846 11 G HN 0.073 nan 8.290 nan 0.000 0.508 12 I N 0.500 121.127 120.570 0.095 0.000 2.465 12 I HA 0.524 4.693 4.170 -0.000 0.000 0.291 12 I C 0.905 176.918 176.117 -0.173 0.000 1.014 12 I CA -0.629 60.648 61.300 -0.038 0.000 1.093 12 I CB 1.713 39.758 38.000 0.075 0.000 1.267 12 I HN 0.753 nan 8.210 nan 0.000 0.431 13 R N 2.552 122.862 120.500 -0.317 0.000 2.164 13 R HA 0.246 4.586 4.340 -0.000 0.000 0.198 13 R C 0.206 176.380 176.300 -0.211 0.000 1.028 13 R CA 0.269 56.206 56.100 -0.272 0.000 1.083 13 R CB 0.990 31.085 30.300 -0.342 0.000 1.026 13 R HN 0.671 nan 8.270 nan 0.000 0.514 14 E N 0.434 120.455 120.200 -0.299 0.000 2.352 14 E HA 0.340 4.690 4.350 -0.000 0.000 0.280 14 E C -1.567 174.768 176.600 -0.442 0.000 0.930 14 E CA -0.491 55.714 56.400 -0.325 0.000 0.765 14 E CB 1.872 31.409 29.700 -0.271 0.000 1.219 14 E HN -0.033 nan 8.360 nan 0.000 0.434 15 I N 3.280 123.560 120.570 -0.484 0.000 2.418 15 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 15 I C -0.783 175.020 176.117 -0.523 0.000 1.008 15 I CA -0.929 60.001 61.300 -0.617 0.000 1.104 15 I CB 1.719 39.272 38.000 -0.746 0.000 1.264 15 I HN 0.321 nan 8.210 nan 0.000 0.438 16 N N 7.829 126.202 118.700 -0.545 0.000 2.479 16 N HA 0.591 5.331 4.740 -0.000 0.000 0.261 16 N C -1.132 174.138 175.510 -0.401 0.000 0.979 16 N CA -0.451 52.358 53.050 -0.401 0.000 0.930 16 N CB 2.285 40.571 38.487 -0.335 0.000 1.172 16 N HN 0.396 nan 8.380 nan 0.000 0.499 17 L N -0.568 120.490 121.223 -0.275 0.000 2.327 17 L HA 0.855 5.195 4.340 -0.000 0.000 0.258 17 L C 0.044 176.870 176.870 -0.073 0.000 1.024 17 L CA -0.934 53.819 54.840 -0.145 0.000 0.825 17 L CB 1.659 43.719 42.059 0.002 0.000 1.386 17 L HN 0.362 nan 8.230 nan 0.000 0.417 18 S N -0.219 115.464 115.700 -0.028 0.000 2.548 18 S HA 0.918 5.388 4.470 -0.000 0.000 0.286 18 S C -1.092 173.585 174.600 0.128 0.000 1.098 18 S CA -0.470 57.748 58.200 0.029 0.000 0.930 18 S CB 1.556 64.734 63.200 -0.036 0.000 1.070 18 S HN 1.306 nan 8.310 nan 0.000 0.480 19 Y N -0.411 119.974 120.300 0.141 0.000 2.670 19 Y HA 0.732 5.282 4.550 -0.000 0.000 0.334 19 Y C -1.465 174.703 175.900 0.447 0.000 1.185 19 Y CA -1.193 57.075 58.100 0.281 0.000 1.053 19 Y CB 1.078 39.654 38.460 0.194 0.000 1.298 19 Y HN 0.729 nan 8.280 nan 0.000 0.459 20 N N 1.636 120.592 118.700 0.427 0.000 2.399 20 N HA 0.183 4.923 4.740 -0.000 0.000 0.284 20 N C -0.028 175.637 175.510 0.259 0.000 1.025 20 N CA -0.602 52.547 53.050 0.163 0.000 0.885 20 N CB 1.983 40.554 38.487 0.139 0.000 1.339 20 N HN 0.961 nan 8.380 nan 0.000 0.487 21 K N 1.705 122.236 120.400 0.218 0.000 2.442 21 K HA -0.023 4.297 4.320 -0.000 0.000 0.198 21 K C -0.019 176.654 176.600 0.121 0.000 1.044 21 K CA 1.103 57.547 56.287 0.262 0.000 0.948 21 K CB 0.345 32.988 32.500 0.239 0.000 0.762 21 K HN 0.341 nan 8.250 nan 0.000 0.472 22 E N 0.798 121.040 120.200 0.070 0.000 2.498 22 E HA 0.027 4.377 4.350 -0.000 0.000 0.203 22 E C 1.031 177.617 176.600 -0.023 0.000 1.013 22 E CA 0.840 57.249 56.400 0.015 0.000 0.927 22 E CB 1.108 30.807 29.700 -0.001 0.000 1.012 22 E HN 0.617 nan 8.360 nan 0.000 0.482 23 T N -2.586 111.961 114.554 -0.012 0.000 3.364 23 T HA 0.712 5.062 4.350 -0.000 0.000 0.179 23 T C 0.697 175.295 174.700 -0.170 0.000 0.939 23 T CA 0.394 62.397 62.100 -0.162 0.000 1.094 23 T CB 0.560 69.309 68.868 -0.198 0.000 1.532 23 T HN 0.055 nan 8.240 nan 0.000 0.346 24 A N -0.095 122.707 122.820 -0.030 0.000 2.483 24 A HA 0.633 4.953 4.320 -0.000 0.000 0.306 24 A C -1.580 176.208 177.584 0.339 0.000 1.137 24 A CA -0.885 51.201 52.037 0.082 0.000 0.626 24 A CB 0.080 19.016 19.000 -0.108 0.000 1.352 24 A HN 0.461 nan 8.150 nan 0.000 0.508 25 I N 1.355 122.082 120.570 0.262 0.000 2.634 25 I HA 0.364 4.534 4.170 -0.000 0.000 0.284 25 I C 1.254 177.411 176.117 0.067 0.000 1.124 25 I CA 1.201 62.618 61.300 0.196 0.000 1.417 25 I CB 0.355 38.416 38.000 0.102 0.000 1.396 25 I HN 0.894 nan 8.210 nan 0.000 0.571 26 G N 5.701 114.305 108.800 -0.327 0.000 2.583 26 G HA2 0.096 4.056 3.960 -0.000 0.000 0.214 26 G HA3 0.096 4.056 3.960 -0.000 0.000 0.214 26 G C -0.050 174.565 174.900 -0.475 0.000 2.072 26 G CA -0.141 44.414 45.100 -0.908 0.000 0.745 26 G HN 0.552 nan 8.290 nan 0.000 0.762 27 D N 0.039 120.169 120.400 -0.450 0.000 2.362 27 D HA 0.430 5.070 4.640 -0.000 0.000 0.242 27 D C -1.412 174.858 176.300 -0.051 0.000 1.132 27 D CA 0.457 54.333 54.000 -0.207 0.000 0.907 27 D CB 2.073 42.762 40.800 -0.184 0.000 1.195 27 D HN 0.016 nan 8.370 nan 0.000 0.429 28 F N 1.070 120.874 119.950 -0.243 0.000 2.630 28 F HA 0.186 4.713 4.527 -0.000 0.000 0.325 28 F C -1.201 174.427 175.800 -0.288 0.000 1.184 28 F CA -0.505 57.343 58.000 -0.253 0.000 1.011 28 F CB 1.601 40.465 39.000 -0.227 0.000 1.268 28 F HN 0.054 nan 8.300 nan 0.000 0.480 29 Q N 5.305 124.618 119.800 -0.812 0.000 2.340 29 Q HA 0.663 5.003 4.340 -0.000 0.000 0.276 29 Q C -2.258 173.252 176.000 -0.816 0.000 1.048 29 Q CA -0.632 54.770 55.803 -0.668 0.000 0.832 29 Q CB 2.896 31.350 28.738 -0.473 0.000 1.373 29 Q HN 0.565 nan 8.270 nan 0.000 0.409 30 V N 2.453 121.966 119.914 -0.669 0.000 2.656 30 V HA 0.486 4.606 4.120 -0.000 0.000 0.307 30 V C -0.375 175.288 176.094 -0.717 0.000 1.051 30 V CA -0.799 61.024 62.300 -0.795 0.000 0.893 30 V CB 2.106 33.333 31.823 -0.993 0.000 0.999 30 V HN 0.592 nan 8.190 nan 0.000 0.426 31 V N 5.261 124.800 119.914 -0.625 0.000 2.318 31 V HA 0.404 4.524 4.120 -0.000 0.000 0.271 31 V C -0.558 175.231 176.094 -0.508 0.000 1.030 31 V CA -0.478 61.554 62.300 -0.447 0.000 0.844 31 V CB 0.357 31.985 31.823 -0.324 0.000 1.015 31 V HN 0.714 nan 8.190 nan 0.000 0.460 32 Y N 2.128 122.236 120.300 -0.321 0.000 2.392 32 Y HA 0.444 4.994 4.550 -0.000 0.000 0.323 32 Y C 0.495 176.218 175.900 -0.294 0.000 1.291 32 Y CA -0.617 57.261 58.100 -0.370 0.000 1.345 32 Y CB 0.834 38.815 38.460 -0.799 0.000 1.320 32 Y HN 0.603 nan 8.280 nan 0.000 0.518 33 D N 0.777 121.115 120.400 -0.103 0.000 2.193 33 D HA 0.370 5.010 4.640 -0.000 0.000 0.244 33 D C -1.700 174.643 176.300 0.071 0.000 1.064 33 D CA -0.453 53.436 54.000 -0.185 0.000 0.845 33 D CB 1.055 41.531 40.800 -0.540 0.000 1.148 33 D HN 0.340 nan 8.370 nan 0.000 0.464 34 L N 4.066 125.358 121.223 0.114 0.000 2.417 34 L HA 0.453 4.793 4.340 -0.000 0.000 0.259 34 L C -0.658 176.277 176.870 0.109 0.000 1.023 34 L CA -0.242 54.691 54.840 0.155 0.000 0.901 34 L CB -0.308 41.865 42.059 0.191 0.000 1.227 34 L HN 0.700 nan 8.230 nan 0.000 0.454 35 N N 3.723 122.485 118.700 0.103 0.000 2.740 35 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 35 N C 0.923 176.498 175.510 0.108 0.000 1.062 35 N CA 0.786 53.892 53.050 0.093 0.000 0.704 35 N CB -1.052 37.470 38.487 0.059 0.000 0.968 35 N HN 1.139 nan 8.380 nan 0.000 0.547 36 G N -2.332 106.557 108.800 0.149 0.000 2.194 36 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.236 36 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.236 36 G C -0.029 174.945 174.900 0.124 0.000 0.987 36 G CA 0.283 45.481 45.100 0.164 0.000 0.635 36 G HN 0.488 nan 8.290 nan 0.000 0.520 37 S N 1.547 117.302 115.700 0.093 0.000 2.513 37 S HA 0.682 5.151 4.470 -0.000 0.000 0.299 37 S C -2.751 171.879 174.600 0.050 0.000 1.087 37 S CA -1.084 57.158 58.200 0.070 0.000 1.012 37 S CB 2.750 65.996 63.200 0.077 0.000 1.044 37 S HN 0.122 nan 8.310 nan 0.000 0.485 38 P HA 0.185 nan 4.420 nan 0.000 0.268 38 P C -1.423 175.901 177.300 0.039 0.000 1.204 38 P CA -0.015 63.068 63.100 -0.029 0.000 0.768 38 P CB 0.149 31.810 31.700 -0.065 0.000 0.842 39 Y N 3.474 123.717 120.300 -0.096 0.000 2.332 39 Y HA 0.369 4.918 4.550 -0.000 0.000 0.326 39 Y C -0.878 174.948 175.900 -0.123 0.000 0.978 39 Y CA -0.992 57.068 58.100 -0.067 0.000 1.205 39 Y CB 1.135 39.589 38.460 -0.010 0.000 1.131 39 Y HN 0.021 nan 8.280 nan 0.000 0.462 40 V N 7.004 126.653 119.914 -0.442 0.000 2.415 40 V HA 0.306 4.426 4.120 -0.000 0.000 0.267 40 V C 0.982 176.883 176.094 -0.323 0.000 1.042 40 V CA 0.285 62.378 62.300 -0.343 0.000 1.000 40 V CB 0.236 31.874 31.823 -0.308 0.000 1.015 40 V HN 0.971 nan 8.190 nan 0.000 0.478 41 G N 3.738 112.466 108.800 -0.121 0.000 2.572 41 G HA2 0.286 4.245 3.960 -0.000 0.000 0.261 41 G HA3 0.286 4.245 3.960 -0.000 0.000 0.261 41 G C -0.154 174.670 174.900 -0.125 0.000 1.197 41 G CA -0.358 44.770 45.100 0.047 0.000 0.870 41 G HN 0.718 nan 8.290 nan 0.000 0.548 42 Q N -0.301 119.445 119.800 -0.091 0.000 2.361 42 Q HA -0.031 4.309 4.340 -0.000 0.000 0.276 42 Q C 0.200 175.819 176.000 -0.635 0.000 1.022 42 Q CA -0.058 55.583 55.803 -0.270 0.000 0.898 42 Q CB 0.292 28.953 28.738 -0.129 0.000 1.246 42 Q HN 0.638 nan 8.270 nan 0.000 0.410 43 N N 2.546 120.954 118.700 -0.486 0.000 2.408 43 N HA 0.044 4.784 4.740 -0.000 0.000 0.257 43 N C -1.160 174.038 175.510 -0.521 0.000 1.064 43 N CA -0.525 52.232 53.050 -0.488 0.000 0.952 43 N CB 0.449 38.768 38.487 -0.280 0.000 1.093 43 N HN 0.519 nan 8.380 nan 0.000 0.490 44 H N 3.243 122.162 119.070 -0.252 0.000 2.690 44 H HA 0.169 4.725 4.556 -0.000 0.000 0.289 44 H C 0.004 175.215 175.328 -0.195 0.000 1.089 44 H CA -0.466 55.419 56.048 -0.272 0.000 1.299 44 H CB 0.550 29.936 29.762 -0.626 0.000 1.405 44 H HN 0.282 nan 8.280 nan 0.000 0.463 45 V N 0.960 120.849 119.914 -0.042 0.000 2.612 45 V HA 0.451 4.571 4.120 -0.000 0.000 0.301 45 V C 0.855 176.911 176.094 -0.064 0.000 1.046 45 V CA -0.992 61.275 62.300 -0.055 0.000 0.946 45 V CB 1.862 33.675 31.823 -0.016 0.000 1.003 45 V HN 0.647 nan 8.190 nan 0.000 0.459 46 S N 2.123 117.754 115.700 -0.115 0.000 2.584 46 S HA 0.313 4.783 4.470 -0.000 0.000 0.270 46 S C 0.617 175.259 174.600 0.070 0.000 1.346 46 S CA -0.241 57.865 58.200 -0.157 0.000 1.018 46 S CB 0.226 63.347 63.200 -0.131 0.000 0.899 46 S HN 0.594 nan 8.310 nan 0.000 0.542 47 F N 1.923 121.869 119.950 -0.007 0.000 2.502 47 F HA 0.221 4.748 4.527 -0.000 0.000 0.298 47 F C 1.031 176.883 175.800 0.086 0.000 1.111 47 F CA -0.146 57.864 58.000 0.016 0.000 1.445 47 F CB -0.988 37.982 39.000 -0.050 0.000 1.081 47 F HN 0.516 nan 8.300 nan 0.000 0.558 48 I N -3.065 117.682 120.570 0.295 0.000 3.237 48 I HA 0.698 4.867 4.170 -0.000 0.000 0.308 48 I C 0.283 176.529 176.117 0.216 0.000 1.093 48 I CA -0.854 60.557 61.300 0.184 0.000 1.001 48 I CB 1.764 39.786 38.000 0.036 0.000 1.245 48 I HN -0.130 nan 8.210 nan 0.000 0.485 49 T N -2.673 111.919 114.554 0.062 0.000 2.762 49 T HA 0.711 5.060 4.350 -0.000 0.000 0.272 49 T C 0.638 175.199 174.700 -0.231 0.000 0.982 49 T CA -0.333 61.791 62.100 0.040 0.000 1.013 49 T CB 0.997 69.880 68.868 0.025 0.000 1.309 49 T HN 1.832 nan 8.240 nan 0.000 0.572 50 G N -0.216 108.477 108.800 -0.178 0.000 2.134 50 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.209 50 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.209 50 G C -0.266 174.413 174.900 -0.367 0.000 0.993 50 G CA -0.349 44.586 45.100 -0.275 0.000 0.669 50 G HN 0.636 nan 8.290 nan 0.000 0.519 51 F N 0.891 120.820 119.950 -0.035 0.000 2.378 51 F HA 0.649 5.175 4.527 -0.000 0.000 0.325 51 F C 1.070 176.781 175.800 -0.147 0.000 1.097 51 F CA -0.301 57.652 58.000 -0.077 0.000 1.079 51 F CB 1.434 40.419 39.000 -0.026 0.000 1.240 51 F HN -0.078 nan 8.300 nan 0.000 0.519 52 T N 3.674 118.178 114.554 -0.084 0.000 2.733 52 T HA 0.343 4.693 4.350 -0.000 0.000 0.294 52 T C -2.564 172.069 174.700 -0.111 0.000 0.956 52 T CA -1.382 60.596 62.100 -0.203 0.000 0.987 52 T CB 1.046 69.629 68.868 -0.475 0.000 0.920 52 T HN 0.134 nan 8.240 nan 0.000 0.470 53 P HA 0.437 nan 4.420 nan 0.000 0.275 53 P C -1.087 176.207 177.300 -0.009 0.000 1.228 53 P CA -0.484 62.604 63.100 -0.021 0.000 0.786 53 P CB 0.760 32.440 31.700 -0.033 0.000 0.927 54 V N 2.417 122.295 119.914 -0.060 0.000 2.733 54 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 54 V C -0.340 175.655 176.094 -0.165 0.000 1.084 54 V CA -0.619 61.612 62.300 -0.114 0.000 0.905 54 V CB 2.154 33.788 31.823 -0.315 0.000 1.010 54 V HN 0.421 nan 8.190 nan 0.000 0.424 55 K N 4.758 125.082 120.400 -0.126 0.000 2.358 55 K HA 0.666 4.986 4.320 -0.000 0.000 0.260 55 K C -1.326 175.182 176.600 -0.153 0.000 0.956 55 K CA -0.576 55.618 56.287 -0.156 0.000 0.834 55 K CB 1.281 33.712 32.500 -0.116 0.000 1.102 55 K HN 0.687 nan 8.250 nan 0.000 0.431 56 I N 3.645 124.061 120.570 -0.257 0.000 2.347 56 I HA 0.130 4.300 4.170 -0.000 0.000 0.283 56 I C -0.503 175.406 176.117 -0.347 0.000 1.058 56 I CA -0.486 60.600 61.300 -0.357 0.000 1.202 56 I CB 1.656 39.326 38.000 -0.550 0.000 1.386 56 I HN 0.475 nan 8.210 nan 0.000 0.475 57 S N 7.329 122.900 115.700 -0.216 0.000 2.410 57 S HA 0.513 4.983 4.470 -0.000 0.000 0.304 57 S C -0.007 174.532 174.600 -0.102 0.000 1.095 57 S CA -0.577 57.537 58.200 -0.144 0.000 1.089 57 S CB 0.571 63.730 63.200 -0.068 0.000 0.968 57 S HN 0.365 nan 8.310 nan 0.000 0.480 58 L N 2.315 123.480 121.223 -0.096 0.000 2.357 58 L HA 0.374 4.714 4.340 -0.000 0.000 0.273 58 L C 0.603 177.527 176.870 0.090 0.000 1.080 58 L CA -0.744 54.098 54.840 0.003 0.000 0.803 58 L CB 0.546 42.618 42.059 0.021 0.000 1.174 58 L HN 0.451 nan 8.230 nan 0.000 0.443 59 D N 2.019 122.488 120.400 0.116 0.000 2.713 59 D HA 0.051 4.690 4.640 -0.000 0.000 0.229 59 D C -0.298 176.092 176.300 0.150 0.000 1.136 59 D CA -0.322 53.746 54.000 0.114 0.000 1.010 59 D CB -0.368 40.481 40.800 0.082 0.000 1.084 59 D HN 0.171 nan 8.370 nan 0.000 0.495 60 F N 2.673 122.648 119.950 0.043 0.000 2.572 60 F HA 0.221 4.748 4.527 -0.000 0.000 0.370 60 F C -1.148 174.688 175.800 0.060 0.000 1.103 60 F CA -1.441 56.596 58.000 0.062 0.000 1.286 60 F CB 0.984 40.010 39.000 0.044 0.000 1.105 60 F HN 0.195 nan 8.300 nan 0.000 0.583 61 P HA 0.041 nan 4.420 nan 0.000 0.267 61 P C 0.818 177.978 177.300 -0.233 0.000 1.289 61 P CA 0.596 63.093 63.100 -1.004 0.000 0.866 61 P CB 0.155 31.064 31.700 -1.318 0.000 1.309 62 S N -0.607 115.041 115.700 -0.088 0.000 2.423 62 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 62 S C 0.892 175.554 174.600 0.103 0.000 1.014 62 S CA 0.331 58.550 58.200 0.032 0.000 0.965 62 S CB -0.521 62.687 63.200 0.013 0.000 0.785 62 S HN 0.335 nan 8.310 nan 0.000 0.495 63 E N 0.184 120.446 120.200 0.103 0.000 2.166 63 E HA 0.522 4.871 4.350 -0.000 0.000 0.275 63 E C -1.361 175.350 176.600 0.186 0.000 0.941 63 E CA -1.115 55.319 56.400 0.058 0.000 0.784 63 E CB 1.018 30.765 29.700 0.077 0.000 1.115 63 E HN 0.557 nan 8.360 nan 0.000 0.399 64 Y N 1.287 121.667 120.300 0.134 0.000 2.597 64 Y HA 0.474 5.024 4.550 -0.000 0.000 0.340 64 Y C -0.902 175.102 175.900 0.174 0.000 1.097 64 Y CA -1.394 56.802 58.100 0.161 0.000 1.037 64 Y CB 0.459 39.008 38.460 0.148 0.000 1.305 64 Y HN 0.315 nan 8.280 nan 0.000 0.463 65 I N 3.486 124.272 120.570 0.359 0.000 2.598 65 I HA 0.068 4.238 4.170 -0.000 0.000 0.284 65 I C 0.685 177.012 176.117 0.349 0.000 1.140 65 I CA 0.511 62.007 61.300 0.327 0.000 1.420 65 I CB 0.804 39.037 38.000 0.388 0.000 1.387 65 I HN 0.829 nan 8.210 nan 0.000 0.553 66 M N 4.332 124.077 119.600 0.243 0.000 2.421 66 M HA 0.237 4.716 4.480 -0.000 0.000 0.258 66 M C 0.305 176.718 176.300 0.188 0.000 1.122 66 M CA 0.439 55.871 55.300 0.221 0.000 1.078 66 M CB 0.572 33.252 32.600 0.132 0.000 1.380 66 M HN 0.582 nan 8.290 nan 0.000 0.499 67 E N 0.611 120.930 120.200 0.198 0.000 2.354 67 E HA 0.425 4.775 4.350 -0.000 0.000 0.283 67 E C -1.865 174.846 176.600 0.185 0.000 0.938 67 E CA -0.449 56.050 56.400 0.163 0.000 0.777 67 E CB 2.749 32.505 29.700 0.094 0.000 1.222 67 E HN -0.113 nan 8.360 nan 0.000 0.423 68 V N 3.107 123.128 119.914 0.179 0.000 2.487 68 V HA 0.621 4.741 4.120 -0.000 0.000 0.298 68 V C -0.321 175.792 176.094 0.032 0.000 1.028 68 V CA -0.368 62.014 62.300 0.138 0.000 0.860 68 V CB 1.440 33.476 31.823 0.356 0.000 0.991 68 V HN 0.749 nan 8.190 nan 0.000 0.427 69 S N 2.797 118.377 115.700 -0.200 0.000 2.661 69 S HA 1.044 5.514 4.470 -0.000 0.000 0.285 69 S C -0.296 173.840 174.600 -0.774 0.000 1.138 69 S CA -0.108 57.797 58.200 -0.491 0.000 0.855 69 S CB 2.463 65.445 63.200 -0.363 0.000 1.136 69 S HN 1.570 nan 8.310 nan 0.000 0.484 70 G N -0.467 107.557 108.800 -1.294 0.000 2.325 70 G HA2 0.506 4.466 3.960 -0.000 0.000 0.295 70 G HA3 0.506 4.466 3.960 -0.000 0.000 0.295 70 G C -2.575 171.799 174.900 -0.878 0.000 1.274 70 G CA -0.684 43.892 45.100 -0.873 0.000 0.857 70 G HN 0.689 nan 8.290 nan 0.000 0.499 71 Y N -0.206 120.023 120.300 -0.119 0.000 2.524 71 Y HA 0.691 5.241 4.550 -0.000 0.000 0.347 71 Y C 0.517 176.566 175.900 0.250 0.000 1.005 71 Y CA -0.180 57.966 58.100 0.075 0.000 1.025 71 Y CB 2.870 41.336 38.460 0.010 0.000 1.275 71 Y HN 0.797 nan 8.280 nan 0.000 0.460 72 T N -0.751 114.043 114.554 0.401 0.000 2.924 72 T HA 0.980 5.330 4.350 -0.000 0.000 0.291 72 T C -0.176 174.650 174.700 0.210 0.000 1.045 72 T CA -0.485 61.790 62.100 0.292 0.000 1.015 72 T CB 2.085 71.099 68.868 0.244 0.000 1.103 72 T HN 1.159 nan 8.240 nan 0.000 0.496 73 G N 0.924 109.816 108.800 0.152 0.000 2.322 73 G HA2 0.332 4.292 3.960 -0.000 0.000 0.295 73 G HA3 0.332 4.292 3.960 -0.000 0.000 0.295 73 G C -1.779 173.168 174.900 0.077 0.000 1.369 73 G CA -1.097 44.065 45.100 0.104 0.000 0.821 73 G HN 0.810 nan 8.290 nan 0.000 0.536 74 N N -0.698 118.032 118.700 0.050 0.000 2.530 74 N HA 0.465 5.205 4.740 -0.000 0.000 0.273 74 N C -0.776 174.721 175.510 -0.021 0.000 1.173 74 N CA 0.059 53.133 53.050 0.041 0.000 0.967 74 N CB 2.104 40.609 38.487 0.030 0.000 1.109 74 N HN 0.282 nan 8.380 nan 0.000 0.453 75 V N 1.690 121.584 119.914 -0.032 0.000 2.488 75 V HA 0.202 4.321 4.120 -0.000 0.000 0.293 75 V C 0.347 176.447 176.094 0.010 0.000 1.027 75 V CA -0.338 61.843 62.300 -0.199 0.000 0.862 75 V CB 0.901 32.314 31.823 -0.682 0.000 1.008 75 V HN 0.955 nan 8.190 nan 0.000 0.428 76 S N 3.944 119.659 115.700 0.026 0.000 3.790 76 S HA -0.223 4.247 4.470 -0.000 0.000 0.628 76 S C 1.532 176.156 174.600 0.040 0.000 2.348 76 S CA 1.352 59.609 58.200 0.095 0.000 3.927 76 S CB -1.294 62.062 63.200 0.260 0.000 0.236 76 S HN 1.371 nan 8.310 nan 0.000 0.953 77 G N -0.369 108.399 108.800 -0.053 0.000 2.777 77 G HA2 0.301 4.261 3.960 -0.000 0.000 0.211 77 G HA3 0.301 4.261 3.960 -0.000 0.000 0.211 77 G C -0.087 174.701 174.900 -0.186 0.000 1.149 77 G CA 0.334 45.326 45.100 -0.180 0.000 0.785 77 G HN 0.462 nan 8.290 nan 0.000 0.536 78 Y N 0.184 120.590 120.300 0.177 0.000 2.319 78 Y HA 0.429 4.979 4.550 -0.000 0.000 0.328 78 Y C 0.371 176.360 175.900 0.149 0.000 1.133 78 Y CA -0.926 57.289 58.100 0.193 0.000 1.265 78 Y CB 1.469 40.116 38.460 0.311 0.000 1.218 78 Y HN -0.227 nan 8.280 nan 0.000 0.508 79 V N 5.385 125.477 119.914 0.297 0.000 2.432 79 V HA 0.475 4.595 4.120 -0.000 0.000 0.271 79 V C 0.051 176.290 176.094 0.241 0.000 1.046 79 V CA -0.397 62.028 62.300 0.209 0.000 0.945 79 V CB 0.510 32.428 31.823 0.159 0.000 0.992 79 V HN 0.671 nan 8.190 nan 0.000 0.471 80 V N 3.303 123.340 119.914 0.205 0.000 3.165 80 V HA 0.660 4.780 4.120 -0.000 0.000 0.309 80 V C -0.508 175.703 176.094 0.194 0.000 1.267 80 V CA -0.944 61.485 62.300 0.215 0.000 1.067 80 V CB 2.155 34.130 31.823 0.253 0.000 1.082 80 V HN 0.317 nan 8.190 nan 0.000 0.451 81 V N 1.979 122.015 119.914 0.204 0.000 2.372 81 V HA 0.387 4.507 4.120 -0.000 0.000 0.261 81 V C 1.395 177.598 176.094 0.183 0.000 1.055 81 V CA 0.004 62.443 62.300 0.230 0.000 0.930 81 V CB 0.090 32.040 31.823 0.211 0.000 1.031 81 V HN 0.883 nan 8.190 nan 0.000 0.479 82 R N 2.186 122.796 120.500 0.183 0.000 2.119 82 R HA 0.113 4.453 4.340 -0.000 0.000 0.222 82 R C 0.832 177.214 176.300 0.137 0.000 1.088 82 R CA 0.666 56.839 56.100 0.122 0.000 0.984 82 R CB 0.283 30.636 30.300 0.090 0.000 0.884 82 R HN 0.608 nan 8.270 nan 0.000 0.447 83 S N -0.506 115.296 115.700 0.170 0.000 2.550 83 S HA 0.588 5.058 4.470 -0.000 0.000 0.270 83 S C -1.664 172.976 174.600 0.067 0.000 1.145 83 S CA -0.803 57.469 58.200 0.119 0.000 0.852 83 S CB 1.216 64.491 63.200 0.124 0.000 1.119 83 S HN 0.043 nan 8.310 nan 0.000 0.465 84 L N 2.079 123.297 121.223 -0.008 0.000 2.434 84 L HA 0.677 5.017 4.340 -0.000 0.000 0.260 84 L C -0.962 175.770 176.870 -0.230 0.000 0.983 84 L CA -0.590 54.157 54.840 -0.155 0.000 0.820 84 L CB 2.795 44.753 42.059 -0.168 0.000 1.361 84 L HN 0.680 nan 8.230 nan 0.000 0.410 85 T N 1.434 115.742 114.554 -0.410 0.000 2.921 85 T HA 0.600 4.950 4.350 -0.000 0.000 0.297 85 T C -1.180 173.289 174.700 -0.386 0.000 1.013 85 T CA -0.401 61.513 62.100 -0.310 0.000 0.990 85 T CB 1.177 69.912 68.868 -0.221 0.000 1.023 85 T HN 0.112 nan 8.240 nan 0.000 0.447 86 F N 2.396 122.440 119.950 0.158 0.000 2.449 86 F HA 0.546 5.073 4.527 -0.000 0.000 0.342 86 F C 0.400 176.344 175.800 0.240 0.000 1.127 86 F CA -0.944 57.194 58.000 0.229 0.000 0.975 86 F CB 1.653 40.816 39.000 0.271 0.000 1.146 86 F HN 0.230 nan 8.300 nan 0.000 0.444 87 K N 2.864 123.455 120.400 0.317 0.000 2.307 87 K HA 0.548 4.868 4.320 -0.000 0.000 0.263 87 K C -0.241 176.486 176.600 0.211 0.000 0.973 87 K CA -0.378 56.032 56.287 0.205 0.000 0.846 87 K CB 1.198 33.755 32.500 0.094 0.000 1.100 87 K HN 0.798 nan 8.250 nan 0.000 0.438 88 T N -0.305 114.358 114.554 0.182 0.000 2.889 88 T HA 0.191 4.541 4.350 -0.000 0.000 0.278 88 T C 1.067 175.739 174.700 -0.046 0.000 0.995 88 T CA -0.734 61.417 62.100 0.085 0.000 0.966 88 T CB 0.762 69.723 68.868 0.155 0.000 1.237 88 T HN 0.657 nan 8.240 nan 0.000 0.591 89 N N -0.109 118.462 118.700 -0.215 0.000 2.521 89 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 89 N C 0.893 176.337 175.510 -0.110 0.000 1.146 89 N CA 0.349 53.273 53.050 -0.211 0.000 0.893 89 N CB -0.060 38.183 38.487 -0.407 0.000 0.975 89 N HN 0.644 nan 8.380 nan 0.000 0.451 90 K N -0.451 119.910 120.400 -0.065 0.000 2.362 90 K HA 0.241 4.561 4.320 -0.000 0.000 0.203 90 K C 0.165 176.732 176.600 -0.055 0.000 1.198 90 K CA 0.426 56.691 56.287 -0.036 0.000 0.908 90 K CB 0.872 33.371 32.500 -0.001 0.000 1.236 90 K HN 0.032 nan 8.250 nan 0.000 0.487 91 K N 0.240 120.595 120.400 -0.075 0.000 2.469 91 K HA 0.353 4.673 4.320 -0.000 0.000 0.268 91 K C -1.212 175.227 176.600 -0.268 0.000 1.027 91 K CA -0.705 55.445 56.287 -0.229 0.000 0.893 91 K CB 2.206 34.445 32.500 -0.434 0.000 1.460 91 K HN -0.245 nan 8.250 nan 0.000 0.449 92 T N 1.554 115.902 114.554 -0.343 0.000 2.786 92 T HA 0.413 4.763 4.350 -0.000 0.000 0.283 92 T C -1.384 173.113 174.700 -0.339 0.000 0.992 92 T CA -0.511 61.465 62.100 -0.208 0.000 0.954 92 T CB 0.121 68.916 68.868 -0.122 0.000 0.934 92 T HN 0.266 nan 8.240 nan 0.000 0.440 93 Y N 2.108 122.454 120.300 0.077 0.000 2.342 93 Y HA 0.614 5.164 4.550 -0.000 0.000 0.338 93 Y C 1.035 176.838 175.900 -0.162 0.000 0.965 93 Y CA -0.068 58.095 58.100 0.106 0.000 1.159 93 Y CB 1.313 39.964 38.460 0.317 0.000 1.157 93 Y HN 1.072 nan 8.280 nan 0.000 0.486 94 G N 3.532 112.022 108.800 -0.516 0.000 2.352 94 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.324 94 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.324 94 G C -3.002 171.583 174.900 -0.525 0.000 1.249 94 G CA -1.359 43.052 45.100 -1.149 0.000 1.053 94 G HN 0.481 nan 8.290 nan 0.000 0.492 95 P HA 0.511 nan 4.420 nan 0.000 0.274 95 P C -1.511 175.430 177.300 -0.599 0.000 1.231 95 P CA 0.079 62.910 63.100 -0.448 0.000 0.790 95 P CB 0.442 32.023 31.700 -0.198 0.000 0.951 96 Y N 0.401 120.550 120.300 -0.251 0.000 2.326 96 Y HA 0.572 5.122 4.550 -0.000 0.000 0.331 96 Y C 1.174 176.841 175.900 -0.389 0.000 0.962 96 Y CA 0.242 57.971 58.100 -0.620 0.000 1.167 96 Y CB 1.568 39.595 38.460 -0.720 0.000 1.148 96 Y HN 0.939 nan 8.280 nan 0.000 0.463 97 G N 0.235 108.980 108.800 -0.091 0.000 2.466 97 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.316 97 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.316 97 G C -1.634 173.312 174.900 0.077 0.000 1.270 97 G CA -1.047 44.153 45.100 0.165 0.000 0.982 97 G HN 0.461 nan 8.290 nan 0.000 0.506 98 V N 1.552 121.498 119.914 0.054 0.000 2.415 98 V HA 0.397 4.517 4.120 -0.000 0.000 0.267 98 V C 1.549 177.560 176.094 -0.139 0.000 1.042 98 V CA 0.907 63.185 62.300 -0.036 0.000 1.000 98 V CB 0.636 32.431 31.823 -0.045 0.000 1.015 98 V HN 1.354 nan 8.190 nan 0.000 0.478 99 T N 0.972 115.379 114.554 -0.245 0.000 3.607 99 T HA 0.320 4.670 4.350 -0.000 0.000 0.225 99 T C 0.217 174.304 174.700 -1.022 0.000 0.904 99 T CA -0.154 61.607 62.100 -0.564 0.000 0.962 99 T CB -0.040 68.645 68.868 -0.304 0.000 1.221 99 T HN 0.537 nan 8.240 nan 0.000 0.641 100 S N -0.392 114.799 115.700 -0.848 0.000 2.588 100 S HA 0.850 5.319 4.470 -0.000 0.000 0.275 100 S C 0.198 174.640 174.600 -0.264 0.000 1.130 100 S CA 0.421 58.275 58.200 -0.576 0.000 0.855 100 S CB 1.316 64.361 63.200 -0.258 0.000 1.116 100 S HN 1.368 nan 8.310 nan 0.000 0.472 101 G N 1.427 110.216 108.800 -0.019 0.000 2.384 101 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.200 101 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.200 101 G C -0.767 174.312 174.900 0.299 0.000 1.205 101 G CA -0.184 45.006 45.100 0.150 0.000 1.116 101 G HN 1.054 nan 8.290 nan 0.000 0.547 102 T N 4.604 119.324 114.554 0.276 0.000 2.733 102 T HA 0.615 4.965 4.350 -0.000 0.000 0.294 102 T C -2.056 172.738 174.700 0.157 0.000 0.956 102 T CA -0.354 61.868 62.100 0.204 0.000 0.987 102 T CB 1.820 70.773 68.868 0.143 0.000 0.920 102 T HN 0.573 nan 8.240 nan 0.000 0.470 103 P HA 0.497 nan 4.420 nan 0.000 0.276 103 P C -1.021 176.203 177.300 -0.127 0.000 1.252 103 P CA -0.544 62.276 63.100 -0.467 0.000 0.802 103 P CB 0.695 32.044 31.700 -0.586 0.000 1.035 104 F N -1.028 118.770 119.950 -0.254 0.000 2.654 104 F HA 0.670 5.196 4.527 -0.000 0.000 0.308 104 F C -1.619 174.110 175.800 -0.118 0.000 1.108 104 F CA -1.127 56.796 58.000 -0.128 0.000 0.957 104 F CB 1.357 40.318 39.000 -0.066 0.000 1.309 104 F HN 0.504 nan 8.300 nan 0.000 0.446 105 N N 1.720 120.480 118.700 0.099 0.000 2.446 105 N HA 0.593 5.333 4.740 -0.000 0.000 0.272 105 N C -2.589 172.997 175.510 0.125 0.000 1.127 105 N CA -1.050 52.008 53.050 0.014 0.000 0.896 105 N CB 2.471 40.900 38.487 -0.096 0.000 1.658 105 N HN 0.956 nan 8.380 nan 0.000 0.483 106 L N 1.617 122.926 121.223 0.143 0.000 2.401 106 L HA 0.670 5.010 4.340 -0.000 0.000 0.263 106 L C -2.947 173.990 176.870 0.112 0.000 1.004 106 L CA -1.570 53.348 54.840 0.130 0.000 0.881 106 L CB 1.254 43.411 42.059 0.162 0.000 1.219 106 L HN 0.550 nan 8.230 nan 0.000 0.441 107 P HA 0.449 nan 4.420 nan 0.000 0.288 107 P C -0.953 176.399 177.300 0.088 0.000 1.267 107 P CA -0.093 63.055 63.100 0.080 0.000 0.815 107 P CB 1.211 32.943 31.700 0.053 0.000 0.989 108 I N 2.456 123.091 120.570 0.108 0.000 2.382 108 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 108 I C 1.196 177.374 176.117 0.103 0.000 1.002 108 I CA -0.287 61.077 61.300 0.106 0.000 1.135 108 I CB 1.823 39.905 38.000 0.136 0.000 1.288 108 I HN 0.357 nan 8.210 nan 0.000 0.448 109 E N 3.361 123.607 120.200 0.076 0.000 2.086 109 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 109 E C 0.176 176.818 176.600 0.070 0.000 0.975 109 E CA 0.795 57.236 56.400 0.069 0.000 0.813 109 E CB 0.251 29.979 29.700 0.048 0.000 0.768 109 E HN 0.490 nan 8.360 nan 0.000 0.457 110 N N -0.742 117.991 118.700 0.056 0.000 2.478 110 N HA 0.402 5.142 4.740 -0.000 0.000 0.291 110 N C -0.953 174.575 175.510 0.031 0.000 1.090 110 N CA 0.411 53.484 53.050 0.038 0.000 0.911 110 N CB 1.955 40.457 38.487 0.025 0.000 1.546 110 N HN 0.182 nan 8.380 nan 0.000 0.500 111 G N 0.833 109.641 108.800 0.014 0.000 2.353 111 G HA2 0.191 4.151 3.960 -0.000 0.000 0.424 111 G HA3 0.191 4.151 3.960 -0.000 0.000 0.424 111 G C -2.183 172.727 174.900 0.016 0.000 1.320 111 G CA -0.846 44.261 45.100 0.012 0.000 0.995 111 G HN 0.538 nan 8.290 nan 0.000 0.580 112 L N -0.500 120.744 121.223 0.035 0.000 2.434 112 L HA 0.617 4.956 4.340 -0.000 0.000 0.260 112 L C -0.060 176.872 176.870 0.103 0.000 0.983 112 L CA -0.978 53.903 54.840 0.068 0.000 0.820 112 L CB 2.424 44.504 42.059 0.035 0.000 1.361 112 L HN 0.572 nan 8.230 nan 0.000 0.410 113 I N 2.334 122.990 120.570 0.144 0.000 2.416 113 I HA 0.116 4.286 4.170 -0.000 0.000 0.288 113 I C 0.777 176.975 176.117 0.136 0.000 1.051 113 I CA -0.150 61.217 61.300 0.111 0.000 1.375 113 I CB 1.329 39.403 38.000 0.123 0.000 1.407 113 I HN 0.456 nan 8.210 nan 0.000 0.516 114 V N 2.371 122.361 119.914 0.126 0.000 3.252 114 V HA 0.692 4.811 4.120 -0.000 0.000 0.320 114 V C 0.292 176.502 176.094 0.192 0.000 1.459 114 V CA 0.026 62.433 62.300 0.179 0.000 1.095 114 V CB 0.015 31.907 31.823 0.116 0.000 0.997 114 V HN 0.839 nan 8.190 nan 0.000 0.469 115 G N -0.305 108.592 108.800 0.163 0.000 2.489 115 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 115 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 115 G C -1.953 173.097 174.900 0.251 0.000 1.487 115 G CA -0.581 44.652 45.100 0.222 0.000 0.795 115 G HN 0.086 nan 8.290 nan 0.000 0.513 116 F N 0.207 120.581 119.950 0.708 0.000 2.588 116 F HA 0.786 5.312 4.527 -0.000 0.000 0.314 116 F C 0.290 176.472 175.800 0.636 0.000 1.069 116 F CA -0.662 57.773 58.000 0.725 0.000 0.931 116 F CB 3.088 42.616 39.000 0.880 0.000 1.260 116 F HN 0.701 nan 8.300 nan 0.000 0.465 117 K N 0.709 121.428 120.400 0.532 0.000 2.556 117 K HA 0.961 5.281 4.320 -0.000 0.000 0.274 117 K C -0.886 175.425 176.600 -0.481 0.000 0.966 117 K CA -1.023 55.230 56.287 -0.056 0.000 0.865 117 K CB 2.630 35.175 32.500 0.075 0.000 1.444 117 K HN 0.880 nan 8.250 nan 0.000 0.433 118 G N -0.028 108.032 108.800 -1.233 0.000 2.441 118 G HA2 0.383 4.342 3.960 -0.000 0.000 0.225 118 G HA3 0.383 4.342 3.960 -0.000 0.000 0.225 118 G C -1.671 172.602 174.900 -1.046 0.000 1.200 118 G CA -0.142 44.434 45.100 -0.874 0.000 0.947 118 G HN 0.754 nan 8.290 nan 0.000 0.484 119 S N -0.982 114.203 115.700 -0.859 0.000 2.533 119 S HA 0.738 5.208 4.470 -0.000 0.000 0.271 119 S C -1.590 172.843 174.600 -0.277 0.000 1.143 119 S CA -0.641 57.225 58.200 -0.556 0.000 0.891 119 S CB 1.114 63.777 63.200 -0.896 0.000 1.105 119 S HN 0.796 nan 8.310 nan 0.000 0.468 120 I N 3.730 124.208 120.570 -0.153 0.000 2.534 120 I HA 0.530 4.700 4.170 -0.000 0.000 0.288 120 I C 0.762 176.534 176.117 -0.576 0.000 1.077 120 I CA -0.734 60.416 61.300 -0.250 0.000 1.051 120 I CB 2.021 39.926 38.000 -0.157 0.000 1.234 120 I HN 0.797 nan 8.210 nan 0.000 0.425 121 G N 3.342 111.699 108.800 -0.739 0.000 3.110 121 G HA2 0.107 4.067 3.960 -0.000 0.000 0.207 121 G HA3 0.107 4.067 3.960 -0.000 0.000 0.207 121 G C 0.345 174.487 174.900 -1.263 0.000 1.841 121 G CA 0.358 44.617 45.100 -1.402 0.000 0.751 121 G HN 0.433 nan 8.290 nan 0.000 0.771 122 Y N -0.481 119.317 120.300 -0.837 0.000 2.263 122 Y HA 0.205 4.755 4.550 -0.000 0.000 0.292 122 Y C 0.933 176.183 175.900 -1.084 0.000 1.130 122 Y CA -0.103 57.382 58.100 -1.025 0.000 1.179 122 Y CB 0.111 37.543 38.460 -1.715 0.000 0.998 122 Y HN 0.172 nan 8.280 nan 0.000 0.532 123 W N -1.679 119.642 121.300 0.034 0.000 3.040 123 W HA 0.387 5.047 4.660 -0.000 0.000 0.344 123 W C -1.035 175.422 176.519 -0.103 0.000 1.201 123 W CA -1.845 55.502 57.345 0.003 0.000 1.119 123 W CB 0.712 30.244 29.460 0.121 0.000 1.478 123 W HN -0.466 nan 8.180 nan 0.000 0.586 124 L N 2.988 124.300 121.223 0.149 0.000 2.565 124 L HA 0.050 4.390 4.340 -0.000 0.000 0.275 124 L C 1.057 177.969 176.870 0.069 0.000 1.137 124 L CA 0.923 55.779 54.840 0.027 0.000 0.915 124 L CB -0.272 41.777 42.059 -0.017 0.000 1.232 124 L HN 0.245 nan 8.230 nan 0.000 0.473 125 D N 4.465 124.842 120.400 -0.038 0.000 2.097 125 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 125 D C -0.277 176.111 176.300 0.146 0.000 0.984 125 D CA 1.871 55.888 54.000 0.029 0.000 0.826 125 D CB 0.049 40.797 40.800 -0.086 0.000 0.973 125 D HN 0.620 nan 8.370 nan 0.000 0.460 126 Y N -1.480 118.870 120.300 0.084 0.000 2.741 126 Y HA 0.477 5.026 4.550 -0.000 0.000 0.339 126 Y C -1.507 174.483 175.900 0.149 0.000 1.226 126 Y CA -2.113 56.038 58.100 0.086 0.000 1.072 126 Y CB 0.536 38.985 38.460 -0.020 0.000 1.331 126 Y HN -0.121 nan 8.280 nan 0.000 0.453 127 F N -1.017 118.999 119.950 0.110 0.000 2.693 127 F HA 0.911 5.438 4.527 -0.000 0.000 0.309 127 F C -1.584 174.242 175.800 0.044 0.000 1.129 127 F CA -1.226 56.792 58.000 0.030 0.000 0.948 127 F CB 1.607 40.596 39.000 -0.018 0.000 1.315 127 F HN 0.602 nan 8.300 nan 0.000 0.447 128 S N 2.018 117.658 115.700 -0.099 0.000 2.632 128 S HA 0.844 5.314 4.470 -0.000 0.000 0.289 128 S C -1.104 173.492 174.600 -0.008 0.000 1.115 128 S CA -0.954 57.103 58.200 -0.239 0.000 0.889 128 S CB 2.020 65.097 63.200 -0.205 0.000 1.116 128 S HN 0.695 nan 8.310 nan 0.000 0.486 129 M N 1.703 121.240 119.600 -0.104 0.000 2.457 129 M HA 0.463 4.942 4.480 -0.000 0.000 0.300 129 M C -1.811 174.438 176.300 -0.084 0.000 1.141 129 M CA -0.513 54.755 55.300 -0.054 0.000 0.901 129 M CB 1.722 34.297 32.600 -0.041 0.000 1.687 129 M HN 0.595 nan 8.290 nan 0.000 0.449 130 Y N 2.816 123.058 120.300 -0.096 0.000 2.316 130 Y HA 0.568 5.118 4.550 -0.000 0.000 0.331 130 Y C -0.291 175.582 175.900 -0.045 0.000 1.083 130 Y CA -0.194 57.873 58.100 -0.055 0.000 1.206 130 Y CB 0.758 39.198 38.460 -0.034 0.000 1.195 130 Y HN 0.459 nan 8.280 nan 0.000 0.497 131 L N 2.540 123.823 121.223 0.101 0.000 2.354 131 L HA 0.739 5.079 4.340 -0.000 0.000 0.269 131 L C -0.209 176.699 176.870 0.064 0.000 1.005 131 L CA -0.692 54.189 54.840 0.069 0.000 0.819 131 L CB 2.148 44.228 42.059 0.034 0.000 1.311 131 L HN 0.599 nan 8.230 nan 0.000 0.423 132 S N 1.152 116.885 115.700 0.054 0.000 2.588 132 S HA 0.671 5.141 4.470 -0.000 0.000 0.269 132 S C -0.889 173.725 174.600 0.022 0.000 1.157 132 S CA -0.591 57.631 58.200 0.037 0.000 0.824 132 S CB 1.402 64.625 63.200 0.038 0.000 1.126 132 S HN 0.470 nan 8.310 nan 0.000 0.464 133 L N 0.000 121.229 121.223 0.010 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 133 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502