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 1ugy_1_G 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 0.000 174.946 174.900 0.077 0.000 0.946 1 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 2 K N 0.371 120.836 120.400 0.108 0.000 2.263 2 K HA 0.677 4.997 4.320 0.000 0.000 0.272 2 K C 0.384 177.069 176.600 0.143 0.000 1.033 2 K CA -0.289 56.107 56.287 0.183 0.000 0.884 2 K CB 1.101 33.773 32.500 0.288 0.000 1.107 2 K HN 0.831 nan 8.250 nan 0.000 0.460 3 A N 4.035 126.925 122.820 0.117 0.000 2.386 3 A HA 0.458 4.778 4.320 0.000 0.000 0.248 3 A C -0.539 177.148 177.584 0.171 0.000 1.082 3 A CA -0.280 51.802 52.037 0.075 0.000 0.789 3 A CB -0.134 18.907 19.000 0.068 0.000 1.025 3 A HN 0.747 nan 8.150 nan 0.000 0.490 4 F N -0.731 119.203 119.950 -0.026 0.000 2.631 4 F HA 0.746 5.273 4.527 0.000 0.000 0.308 4 F C -1.264 174.560 175.800 0.040 0.000 1.097 4 F CA -1.242 56.731 58.000 -0.044 0.000 0.952 4 F CB 1.910 40.681 39.000 -0.382 0.000 1.307 4 F HN 0.395 nan 8.300 nan 0.000 0.450 5 D N 1.903 122.467 120.400 0.273 0.000 2.478 5 D HA 0.223 4.863 4.640 0.000 0.000 0.240 5 D C -0.431 176.099 176.300 0.383 0.000 1.364 5 D CA -0.205 53.948 54.000 0.256 0.000 0.987 5 D CB 1.402 42.309 40.800 0.179 0.000 1.328 5 D HN 0.618 nan 8.370 nan 0.000 0.584 6 D N 2.053 122.763 120.400 0.517 0.000 2.183 6 D HA 0.187 4.827 4.640 0.000 0.000 0.203 6 D C 1.310 177.721 176.300 0.185 0.000 0.969 6 D CA 1.578 55.866 54.000 0.480 0.000 0.842 6 D CB 0.077 41.283 40.800 0.677 0.000 0.957 6 D HN 0.759 nan 8.370 nan 0.000 0.484 7 G N -0.164 108.578 108.800 -0.096 0.000 2.660 7 G HA2 0.142 4.102 3.960 0.000 0.000 0.247 7 G HA3 0.142 4.102 3.960 0.000 0.000 0.247 7 G C -0.558 173.717 174.900 -1.042 0.000 1.328 7 G CA -0.359 44.389 45.100 -0.586 0.000 0.884 7 G HN 0.488 nan 8.290 nan 0.000 0.531 8 A N -0.678 121.507 122.820 -1.058 0.000 2.312 8 A HA 0.951 5.271 4.320 0.000 0.000 0.326 8 A C -0.448 176.603 177.584 -0.888 0.000 1.172 8 A CA -0.126 51.435 52.037 -0.792 0.000 0.821 8 A CB 0.799 19.516 19.000 -0.471 0.000 1.166 8 A HN 1.250 nan 8.150 nan 0.000 0.493 9 F N -0.459 119.280 119.950 -0.352 0.000 2.900 9 F HA 0.471 4.998 4.527 -0.000 0.000 0.375 9 F C 1.601 177.343 175.800 -0.096 0.000 1.258 9 F CA -0.205 57.636 58.000 -0.264 0.000 1.094 9 F CB 1.020 39.821 39.000 -0.332 0.000 1.505 9 F HN 0.447 nan 8.300 nan 0.000 0.510 10 T N -0.478 114.202 114.554 0.210 0.000 3.057 10 T HA 0.472 4.822 4.350 0.000 0.000 0.254 10 T C 0.333 175.162 174.700 0.215 0.000 1.094 10 T CA 0.805 63.001 62.100 0.160 0.000 1.088 10 T CB 0.083 69.041 68.868 0.150 0.000 0.934 10 T HN 0.822 nan 8.240 nan 0.000 0.497 11 G N 0.263 109.205 108.800 0.237 0.000 2.321 11 G HA2 0.518 4.478 3.960 0.000 0.000 0.296 11 G HA3 0.518 4.478 3.960 0.000 0.000 0.296 11 G C -2.217 172.788 174.900 0.174 0.000 1.287 11 G CA -0.974 44.279 45.100 0.255 0.000 0.846 11 G HN 0.193 nan 8.290 nan 0.000 0.508 12 I N 0.328 120.969 120.570 0.118 0.000 2.466 12 I HA 0.453 4.623 4.170 0.000 0.000 0.289 12 I C 0.936 176.970 176.117 -0.138 0.000 1.026 12 I CA -0.747 60.542 61.300 -0.018 0.000 1.078 12 I CB 2.561 40.613 38.000 0.087 0.000 1.249 12 I HN 0.593 nan 8.210 nan 0.000 0.429 13 R N 2.685 123.008 120.500 -0.294 0.000 2.167 13 R HA 0.257 4.597 4.340 0.000 0.000 0.201 13 R C 0.156 176.335 176.300 -0.202 0.000 1.024 13 R CA 0.343 56.286 56.100 -0.262 0.000 1.053 13 R CB 0.813 30.908 30.300 -0.342 0.000 0.987 13 R HN 0.614 nan 8.270 nan 0.000 0.493 14 E N 0.388 120.415 120.200 -0.288 0.000 2.378 14 E HA 0.222 4.572 4.350 0.000 0.000 0.283 14 E C -1.613 174.733 176.600 -0.422 0.000 0.979 14 E CA -0.543 55.670 56.400 -0.312 0.000 0.795 14 E CB 1.637 31.182 29.700 -0.260 0.000 1.221 14 E HN -0.136 nan 8.360 nan 0.000 0.428 15 I N 3.329 123.621 120.570 -0.463 0.000 2.406 15 I HA 0.371 4.541 4.170 0.000 0.000 0.290 15 I C -0.723 175.102 176.117 -0.487 0.000 0.999 15 I CA -0.827 60.127 61.300 -0.577 0.000 1.124 15 I CB 1.359 38.939 38.000 -0.701 0.000 1.289 15 I HN 0.461 nan 8.210 nan 0.000 0.441 16 N N 7.452 125.847 118.700 -0.509 0.000 2.443 16 N HA 0.644 5.384 4.740 0.000 0.000 0.269 16 N C -0.825 174.468 175.510 -0.363 0.000 0.985 16 N CA -0.409 52.416 53.050 -0.376 0.000 0.921 16 N CB 2.716 41.007 38.487 -0.327 0.000 1.195 16 N HN 0.433 nan 8.380 nan 0.000 0.492 17 L N -0.668 120.417 121.223 -0.230 0.000 2.403 17 L HA 0.840 5.180 4.340 0.000 0.000 0.253 17 L C -0.152 176.677 176.870 -0.068 0.000 1.045 17 L CA -0.936 53.844 54.840 -0.099 0.000 0.845 17 L CB 1.640 43.745 42.059 0.076 0.000 1.447 17 L HN 0.404 nan 8.230 nan 0.000 0.411 18 S N -0.364 115.310 115.700 -0.043 0.000 2.549 18 S HA 0.911 5.381 4.470 0.000 0.000 0.280 18 S C -1.083 173.555 174.600 0.063 0.000 1.109 18 S CA -0.465 57.727 58.200 -0.014 0.000 0.905 18 S CB 1.549 64.705 63.200 -0.074 0.000 1.081 18 S HN 1.310 nan 8.310 nan 0.000 0.477 19 Y N -0.311 120.055 120.300 0.109 0.000 2.677 19 Y HA 0.760 5.310 4.550 0.000 0.000 0.334 19 Y C -1.211 174.956 175.900 0.445 0.000 1.154 19 Y CA -1.210 57.037 58.100 0.246 0.000 1.070 19 Y CB 1.141 39.710 38.460 0.182 0.000 1.294 19 Y HN 0.740 nan 8.280 nan 0.000 0.475 20 N N 0.955 119.945 118.700 0.484 0.000 2.430 20 N HA 0.212 4.952 4.740 0.000 0.000 0.290 20 N C -0.623 175.059 175.510 0.288 0.000 1.063 20 N CA -0.543 52.658 53.050 0.252 0.000 0.883 20 N CB 2.151 40.769 38.487 0.219 0.000 1.465 20 N HN 0.875 nan 8.380 nan 0.000 0.493 21 K N 1.089 121.630 120.400 0.235 0.000 2.520 21 K HA -0.068 4.252 4.320 0.000 0.000 0.197 21 K C 0.454 177.115 176.600 0.102 0.000 1.043 21 K CA 1.079 57.489 56.287 0.205 0.000 0.944 21 K CB 0.384 32.983 32.500 0.164 0.000 0.770 21 K HN 0.583 nan 8.250 nan 0.000 0.480 22 E N -0.865 119.381 120.200 0.077 0.000 2.490 22 E HA -0.005 4.345 4.350 0.000 0.000 0.209 22 E C 1.135 177.727 176.600 -0.014 0.000 0.971 22 E CA 0.711 57.128 56.400 0.028 0.000 0.988 22 E CB 0.989 30.704 29.700 0.025 0.000 1.029 22 E HN 0.365 nan 8.360 nan 0.000 0.496 23 T N -1.648 112.900 114.554 -0.012 0.000 3.216 23 T HA 0.679 5.029 4.350 0.000 0.000 0.167 23 T C 0.641 175.202 174.700 -0.231 0.000 0.905 23 T CA 0.310 62.289 62.100 -0.202 0.000 1.042 23 T CB 0.589 69.305 68.868 -0.253 0.000 1.787 23 T HN 0.087 nan 8.240 nan 0.000 0.355 24 A N -0.006 122.725 122.820 -0.148 0.000 2.791 24 A HA 0.725 5.045 4.320 0.000 0.000 0.309 24 A C -1.535 176.204 177.584 0.259 0.000 1.200 24 A CA -0.992 51.039 52.037 -0.010 0.000 0.635 24 A CB -0.103 18.785 19.000 -0.186 0.000 1.393 24 A HN 0.597 nan 8.150 nan 0.000 0.557 25 I N 1.325 122.013 120.570 0.196 0.000 2.496 25 I HA 0.393 4.563 4.170 0.000 0.000 0.285 25 I C 1.348 177.457 176.117 -0.013 0.000 1.080 25 I CA 0.549 61.924 61.300 0.125 0.000 1.404 25 I CB 1.236 39.268 38.000 0.052 0.000 1.403 25 I HN 0.812 nan 8.210 nan 0.000 0.539 26 G N 5.309 113.828 108.800 -0.469 0.000 2.548 26 G HA2 0.072 4.032 3.960 0.000 0.000 0.221 26 G HA3 0.072 4.032 3.960 0.000 0.000 0.221 26 G C 0.108 174.681 174.900 -0.545 0.000 1.796 26 G CA -0.109 44.311 45.100 -1.133 0.000 0.889 26 G HN 0.538 nan 8.290 nan 0.000 0.599 27 D N -0.363 119.755 120.400 -0.470 0.000 2.354 27 D HA 0.499 5.139 4.640 0.000 0.000 0.247 27 D C -1.430 174.846 176.300 -0.040 0.000 1.138 27 D CA 0.221 54.098 54.000 -0.205 0.000 0.958 27 D CB 2.181 42.873 40.800 -0.181 0.000 1.144 27 D HN 0.032 nan 8.370 nan 0.000 0.458 28 F N 0.693 120.505 119.950 -0.231 0.000 2.630 28 F HA 0.193 4.720 4.527 -0.000 0.000 0.325 28 F C -1.290 174.354 175.800 -0.261 0.000 1.184 28 F CA -0.458 57.401 58.000 -0.234 0.000 1.011 28 F CB 1.531 40.406 39.000 -0.210 0.000 1.268 28 F HN 0.150 nan 8.300 nan 0.000 0.480 29 Q N 5.211 124.509 119.800 -0.837 0.000 2.340 29 Q HA 0.729 5.069 4.340 0.000 0.000 0.276 29 Q C -2.252 173.241 176.000 -0.844 0.000 1.048 29 Q CA -0.767 54.610 55.803 -0.711 0.000 0.832 29 Q CB 2.900 31.344 28.738 -0.490 0.000 1.373 29 Q HN 0.548 nan 8.270 nan 0.000 0.409 30 V N 2.664 122.162 119.914 -0.694 0.000 2.604 30 V HA 0.480 4.600 4.120 0.000 0.000 0.305 30 V C -0.548 175.125 176.094 -0.701 0.000 1.043 30 V CA -0.765 61.064 62.300 -0.785 0.000 0.888 30 V CB 1.989 33.240 31.823 -0.953 0.000 0.995 30 V HN 0.622 nan 8.190 nan 0.000 0.429 31 V N 5.334 124.872 119.914 -0.627 0.000 2.311 31 V HA 0.413 4.533 4.120 0.000 0.000 0.275 31 V C -0.549 175.245 176.094 -0.499 0.000 1.022 31 V CA -0.491 61.541 62.300 -0.448 0.000 0.830 31 V CB 0.372 32.000 31.823 -0.325 0.000 1.012 31 V HN 0.724 nan 8.190 nan 0.000 0.452 32 Y N 2.112 122.220 120.300 -0.321 0.000 2.418 32 Y HA 0.495 5.045 4.550 -0.000 0.000 0.327 32 Y C 0.481 176.199 175.900 -0.304 0.000 1.309 32 Y CA -0.705 57.182 58.100 -0.355 0.000 1.423 32 Y CB 0.703 38.739 38.460 -0.707 0.000 1.423 32 Y HN 0.579 nan 8.280 nan 0.000 0.532 33 D N 0.293 120.642 120.400 -0.086 0.000 2.256 33 D HA 0.395 5.035 4.640 0.000 0.000 0.246 33 D C -1.869 174.475 176.300 0.073 0.000 1.042 33 D CA -0.477 53.425 54.000 -0.164 0.000 0.841 33 D CB 1.246 41.734 40.800 -0.521 0.000 1.223 33 D HN 0.326 nan 8.370 nan 0.000 0.470 34 L N 4.009 125.297 121.223 0.109 0.000 2.366 34 L HA 0.463 4.803 4.340 0.000 0.000 0.266 34 L C -0.665 176.267 176.870 0.103 0.000 1.010 34 L CA -0.249 54.677 54.840 0.144 0.000 0.879 34 L CB -0.146 42.008 42.059 0.159 0.000 1.228 34 L HN 0.682 nan 8.230 nan 0.000 0.439 35 N N 3.901 122.660 118.700 0.099 0.000 2.725 35 N HA -0.196 4.544 4.740 0.000 0.000 0.251 35 N C 0.965 176.537 175.510 0.104 0.000 1.031 35 N CA 0.828 53.932 53.050 0.090 0.000 0.720 35 N CB -1.037 37.484 38.487 0.057 0.000 0.930 35 N HN 1.157 nan 8.380 nan 0.000 0.543 36 G N -1.734 107.151 108.800 0.142 0.000 2.217 36 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 36 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 36 G C 0.023 174.991 174.900 0.112 0.000 0.990 36 G CA 0.313 45.506 45.100 0.156 0.000 0.627 36 G HN 0.789 nan 8.290 nan 0.000 0.522 37 S N 1.359 117.109 115.700 0.084 0.000 2.472 37 S HA 0.728 5.198 4.470 0.000 0.000 0.303 37 S C -2.750 171.877 174.600 0.044 0.000 1.099 37 S CA -1.352 56.887 58.200 0.064 0.000 1.077 37 S CB 1.960 65.207 63.200 0.078 0.000 1.031 37 S HN 0.062 nan 8.310 nan 0.000 0.487 38 P HA 0.172 nan 4.420 nan 0.000 0.268 38 P C -1.666 175.652 177.300 0.030 0.000 1.204 38 P CA 0.104 63.181 63.100 -0.039 0.000 0.768 38 P CB 0.067 31.723 31.700 -0.074 0.000 0.842 39 Y N 3.308 123.542 120.300 -0.111 0.000 2.332 39 Y HA 0.359 4.909 4.550 0.000 0.000 0.326 39 Y C -0.826 174.992 175.900 -0.137 0.000 0.978 39 Y CA -0.956 57.091 58.100 -0.087 0.000 1.205 39 Y CB 1.210 39.641 38.460 -0.049 0.000 1.131 39 Y HN 0.022 nan 8.280 nan 0.000 0.462 40 V N 6.802 126.460 119.914 -0.426 0.000 2.415 40 V HA 0.316 4.436 4.120 0.000 0.000 0.267 40 V C 0.964 176.900 176.094 -0.264 0.000 1.042 40 V CA 0.166 62.275 62.300 -0.319 0.000 1.000 40 V CB 0.306 31.947 31.823 -0.303 0.000 1.015 40 V HN 0.968 nan 8.190 nan 0.000 0.478 41 G N 3.749 112.495 108.800 -0.090 0.000 2.569 41 G HA2 0.294 4.254 3.960 0.000 0.000 0.249 41 G HA3 0.294 4.254 3.960 0.000 0.000 0.249 41 G C -0.133 174.699 174.900 -0.113 0.000 1.216 41 G CA -0.335 44.806 45.100 0.068 0.000 0.845 41 G HN 0.754 nan 8.290 nan 0.000 0.568 42 Q N -0.204 119.548 119.800 -0.081 0.000 2.395 42 Q HA -0.006 4.334 4.340 0.000 0.000 0.271 42 Q C -0.122 175.518 176.000 -0.599 0.000 1.026 42 Q CA -0.354 55.306 55.803 -0.239 0.000 0.900 42 Q CB 0.377 29.061 28.738 -0.089 0.000 1.266 42 Q HN 0.514 nan 8.270 nan 0.000 0.430 43 N N 2.230 120.647 118.700 -0.471 0.000 2.406 43 N HA 0.053 4.793 4.740 0.000 0.000 0.251 43 N C -1.472 173.739 175.510 -0.498 0.000 1.069 43 N CA -0.182 52.571 53.050 -0.494 0.000 0.947 43 N CB 0.499 38.815 38.487 -0.285 0.000 1.111 43 N HN 0.460 nan 8.380 nan 0.000 0.497 44 H N 3.347 122.270 119.070 -0.246 0.000 2.872 44 H HA 0.215 4.771 4.556 0.000 0.000 0.273 44 H C 0.041 175.262 175.328 -0.178 0.000 1.205 44 H CA -0.565 55.325 56.048 -0.264 0.000 1.342 44 H CB -0.248 29.154 29.762 -0.601 0.000 1.469 44 H HN 0.282 nan 8.280 nan 0.000 0.487 45 V N 0.791 120.689 119.914 -0.027 0.000 2.743 45 V HA 0.380 4.500 4.120 0.000 0.000 0.301 45 V C 0.991 177.079 176.094 -0.010 0.000 1.057 45 V CA -1.014 61.267 62.300 -0.033 0.000 1.006 45 V CB 1.802 33.618 31.823 -0.013 0.000 1.024 45 V HN 0.598 nan 8.190 nan 0.000 0.473 46 S N 1.530 117.194 115.700 -0.060 0.000 2.600 46 S HA 0.351 4.821 4.470 0.000 0.000 0.265 46 S C 0.691 175.345 174.600 0.090 0.000 1.325 46 S CA -0.348 57.795 58.200 -0.096 0.000 1.002 46 S CB 0.298 63.444 63.200 -0.089 0.000 0.921 46 S HN 0.555 nan 8.310 nan 0.000 0.554 47 F N 1.702 121.585 119.950 -0.111 0.000 2.325 47 F HA 0.190 4.717 4.527 0.000 0.000 0.299 47 F C 1.117 176.776 175.800 -0.235 0.000 1.090 47 F CA -0.013 57.908 58.000 -0.132 0.000 1.392 47 F CB -1.022 37.942 39.000 -0.060 0.000 1.053 47 F HN 0.529 nan 8.300 nan 0.000 0.521 48 I N -2.806 117.672 120.570 -0.154 0.000 3.449 48 I HA 0.682 4.852 4.170 0.000 0.000 0.294 48 I C 0.353 176.446 176.117 -0.041 0.000 1.163 48 I CA -0.724 60.441 61.300 -0.226 0.000 1.010 48 I CB 1.680 39.360 38.000 -0.533 0.000 1.307 48 I HN -0.099 nan 8.210 nan 0.000 0.518 49 T N -2.874 111.601 114.554 -0.132 0.000 2.676 49 T HA 0.704 5.054 4.350 0.000 0.000 0.269 49 T C 0.616 175.119 174.700 -0.328 0.000 0.952 49 T CA -0.388 61.661 62.100 -0.085 0.000 1.040 49 T CB 0.878 69.714 68.868 -0.053 0.000 1.352 49 T HN 1.844 nan 8.240 nan 0.000 0.554 50 G N -0.147 108.516 108.800 -0.228 0.000 2.131 50 G HA2 -0.113 3.847 3.960 0.000 0.000 0.223 50 G HA3 -0.113 3.847 3.960 0.000 0.000 0.223 50 G C -0.274 174.417 174.900 -0.348 0.000 0.990 50 G CA -0.322 44.608 45.100 -0.284 0.000 0.671 50 G HN 0.627 nan 8.290 nan 0.000 0.521 51 F N 0.857 120.766 119.950 -0.068 0.000 2.380 51 F HA 0.646 5.173 4.527 0.000 0.000 0.321 51 F C 1.100 176.791 175.800 -0.182 0.000 1.103 51 F CA -0.241 57.696 58.000 -0.105 0.000 1.067 51 F CB 1.383 40.348 39.000 -0.059 0.000 1.265 51 F HN -0.070 nan 8.300 nan 0.000 0.517 52 T N 4.318 118.796 114.554 -0.127 0.000 2.733 52 T HA 0.297 4.647 4.350 0.000 0.000 0.294 52 T C -2.552 172.031 174.700 -0.195 0.000 0.956 52 T CA -1.320 60.615 62.100 -0.276 0.000 0.987 52 T CB 0.910 69.416 68.868 -0.603 0.000 0.920 52 T HN 0.218 nan 8.240 nan 0.000 0.470 53 P HA 0.436 nan 4.420 nan 0.000 0.278 53 P C -1.065 176.211 177.300 -0.040 0.000 1.238 53 P CA -0.433 62.633 63.100 -0.056 0.000 0.794 53 P CB 1.097 32.764 31.700 -0.056 0.000 0.955 54 V N 2.603 122.469 119.914 -0.081 0.000 2.760 54 V HA 0.431 4.551 4.120 0.000 0.000 0.309 54 V C -0.061 175.929 176.094 -0.174 0.000 1.077 54 V CA -0.626 61.594 62.300 -0.134 0.000 0.910 54 V CB 2.276 33.888 31.823 -0.352 0.000 1.008 54 V HN 0.542 nan 8.190 nan 0.000 0.424 55 K N 4.303 124.622 120.400 -0.136 0.000 2.413 55 K HA 0.679 4.999 4.320 0.000 0.000 0.257 55 K C -1.480 175.027 176.600 -0.155 0.000 0.946 55 K CA -0.588 55.603 56.287 -0.160 0.000 0.823 55 K CB 1.433 33.861 32.500 -0.120 0.000 1.109 55 K HN 0.688 nan 8.250 nan 0.000 0.427 56 I N 3.538 123.956 120.570 -0.252 0.000 2.388 56 I HA 0.139 4.309 4.170 0.000 0.000 0.281 56 I C -0.527 175.395 176.117 -0.324 0.000 1.046 56 I CA -0.503 60.593 61.300 -0.340 0.000 1.187 56 I CB 1.710 39.386 38.000 -0.539 0.000 1.351 56 I HN 0.454 nan 8.210 nan 0.000 0.472 57 S N 7.193 122.774 115.700 -0.197 0.000 2.399 57 S HA 0.488 4.958 4.470 0.000 0.000 0.301 57 S C 0.074 174.620 174.600 -0.090 0.000 1.093 57 S CA -0.574 57.545 58.200 -0.134 0.000 1.077 57 S CB 0.369 63.528 63.200 -0.068 0.000 0.980 57 S HN 0.365 nan 8.310 nan 0.000 0.494 58 L N 2.351 123.520 121.223 -0.089 0.000 2.395 58 L HA 0.333 4.673 4.340 0.000 0.000 0.269 58 L C 0.666 177.590 176.870 0.090 0.000 1.133 58 L CA -0.682 54.161 54.840 0.006 0.000 0.812 58 L CB 0.435 42.510 42.059 0.028 0.000 1.125 58 L HN 0.446 nan 8.230 nan 0.000 0.452 59 D N 1.881 122.351 120.400 0.116 0.000 2.713 59 D HA 0.058 4.698 4.640 0.000 0.000 0.229 59 D C -0.236 176.158 176.300 0.158 0.000 1.136 59 D CA -0.339 53.733 54.000 0.119 0.000 1.010 59 D CB -0.372 40.481 40.800 0.088 0.000 1.084 59 D HN 0.191 nan 8.370 nan 0.000 0.495 60 F N 2.513 122.491 119.950 0.047 0.000 2.572 60 F HA 0.208 4.735 4.527 0.000 0.000 0.370 60 F C -1.106 174.730 175.800 0.060 0.000 1.103 60 F CA -1.368 56.671 58.000 0.064 0.000 1.286 60 F CB 0.948 39.975 39.000 0.044 0.000 1.105 60 F HN 0.228 nan 8.300 nan 0.000 0.583 61 P HA 0.036 nan 4.420 nan 0.000 0.267 61 P C 0.824 177.986 177.300 -0.231 0.000 1.289 61 P CA 0.624 63.162 63.100 -0.936 0.000 0.866 61 P CB 0.174 31.157 31.700 -1.196 0.000 1.309 62 S N -0.610 115.047 115.700 -0.072 0.000 2.423 62 S HA -0.079 4.391 4.470 0.000 0.000 0.231 62 S C 0.911 175.603 174.600 0.154 0.000 1.014 62 S CA 0.274 58.507 58.200 0.054 0.000 0.965 62 S CB -0.483 62.734 63.200 0.029 0.000 0.785 62 S HN 0.330 nan 8.310 nan 0.000 0.495 63 E N 0.236 120.522 120.200 0.143 0.000 2.166 63 E HA 0.519 4.869 4.350 0.000 0.000 0.275 63 E C -1.389 175.345 176.600 0.224 0.000 0.941 63 E CA -1.097 55.364 56.400 0.100 0.000 0.784 63 E CB 1.021 30.776 29.700 0.092 0.000 1.115 63 E HN 0.546 nan 8.360 nan 0.000 0.399 64 Y N 1.681 122.057 120.300 0.126 0.000 2.609 64 Y HA 0.424 4.974 4.550 -0.000 0.000 0.336 64 Y C -0.843 175.158 175.900 0.168 0.000 1.129 64 Y CA -1.558 56.633 58.100 0.152 0.000 1.040 64 Y CB 0.399 38.944 38.460 0.143 0.000 1.310 64 Y HN 0.245 nan 8.280 nan 0.000 0.460 65 I N 3.413 124.172 120.570 0.315 0.000 2.683 65 I HA 0.024 4.194 4.170 0.000 0.000 0.286 65 I C 0.576 176.870 176.117 0.295 0.000 1.175 65 I CA 0.677 62.153 61.300 0.293 0.000 1.429 65 I CB 0.647 38.872 38.000 0.375 0.000 1.371 65 I HN 0.979 nan 8.210 nan 0.000 0.569 66 M N 3.817 123.536 119.600 0.199 0.000 2.449 66 M HA 0.189 4.669 4.480 0.000 0.000 0.262 66 M C 0.373 176.773 176.300 0.167 0.000 1.152 66 M CA 0.394 55.800 55.300 0.177 0.000 1.104 66 M CB 0.934 33.584 32.600 0.083 0.000 1.416 66 M HN 0.598 nan 8.290 nan 0.000 0.519 67 E N 0.479 120.786 120.200 0.178 0.000 2.363 67 E HA 0.439 4.789 4.350 0.000 0.000 0.281 67 E C -1.813 174.886 176.600 0.166 0.000 0.953 67 E CA -0.472 56.016 56.400 0.147 0.000 0.778 67 E CB 2.843 32.592 29.700 0.081 0.000 1.220 67 E HN -0.126 nan 8.360 nan 0.000 0.431 68 V N 3.161 123.163 119.914 0.148 0.000 2.444 68 V HA 0.550 4.670 4.120 0.000 0.000 0.294 68 V C -0.405 175.680 176.094 -0.015 0.000 1.022 68 V CA -0.443 61.912 62.300 0.092 0.000 0.850 68 V CB 1.345 33.347 31.823 0.299 0.000 0.992 68 V HN 0.729 nan 8.190 nan 0.000 0.426 69 S N 2.930 118.498 115.700 -0.220 0.000 2.667 69 S HA 1.044 5.514 4.470 0.000 0.000 0.292 69 S C -0.237 173.946 174.600 -0.695 0.000 1.126 69 S CA -0.149 57.762 58.200 -0.483 0.000 0.881 69 S CB 2.552 65.542 63.200 -0.350 0.000 1.132 69 S HN 1.432 nan 8.310 nan 0.000 0.492 70 G N -0.411 107.660 108.800 -1.215 0.000 2.427 70 G HA2 0.537 4.497 3.960 0.000 0.000 0.306 70 G HA3 0.537 4.497 3.960 0.000 0.000 0.306 70 G C -2.596 171.911 174.900 -0.655 0.000 1.280 70 G CA -0.659 44.010 45.100 -0.718 0.000 0.837 70 G HN 0.631 nan 8.290 nan 0.000 0.482 71 Y N -0.055 120.227 120.300 -0.031 0.000 2.492 71 Y HA 0.654 5.204 4.550 0.000 0.000 0.346 71 Y C 0.376 176.449 175.900 0.289 0.000 0.997 71 Y CA -0.420 57.764 58.100 0.140 0.000 1.025 71 Y CB 2.766 41.248 38.460 0.036 0.000 1.263 71 Y HN 0.719 nan 8.280 nan 0.000 0.454 72 T N -0.425 114.382 114.554 0.422 0.000 2.829 72 T HA 0.940 5.290 4.350 0.000 0.000 0.280 72 T C -0.082 174.743 174.700 0.208 0.000 0.999 72 T CA -0.578 61.690 62.100 0.281 0.000 0.983 72 T CB 1.774 70.760 68.868 0.197 0.000 0.968 72 T HN 0.970 nan 8.240 nan 0.000 0.446 73 G N 1.231 110.118 108.800 0.145 0.000 2.663 73 G HA2 0.508 4.468 3.960 0.000 0.000 0.299 73 G HA3 0.508 4.468 3.960 0.000 0.000 0.299 73 G C -1.673 173.265 174.900 0.064 0.000 1.372 73 G CA -1.129 44.028 45.100 0.096 0.000 0.781 73 G HN 0.874 nan 8.290 nan 0.000 0.491 74 N N -1.073 117.649 118.700 0.038 0.000 2.438 74 N HA 0.569 5.309 4.740 0.000 0.000 0.282 74 N C -0.914 174.586 175.510 -0.017 0.000 1.037 74 N CA -0.190 52.878 53.050 0.029 0.000 0.942 74 N CB 1.640 40.141 38.487 0.023 0.000 1.136 74 N HN 0.289 nan 8.380 nan 0.000 0.481 75 V N 2.380 122.285 119.914 -0.015 0.000 2.567 75 V HA 0.313 4.433 4.120 0.000 0.000 0.298 75 V C 0.018 176.155 176.094 0.073 0.000 1.047 75 V CA -0.818 61.416 62.300 -0.111 0.000 0.880 75 V CB 1.277 32.809 31.823 -0.485 0.000 1.009 75 V HN 0.907 nan 8.190 nan 0.000 0.429 76 S N 3.450 119.208 115.700 0.097 0.000 3.641 76 S HA -0.194 4.276 4.470 0.000 0.000 0.346 76 S C 1.433 176.078 174.600 0.077 0.000 1.074 76 S CA 1.603 59.913 58.200 0.183 0.000 1.026 76 S CB -1.224 62.226 63.200 0.416 0.000 0.908 76 S HN 2.420 nan 8.310 nan 0.000 0.479 77 G N -1.441 107.347 108.800 -0.021 0.000 2.179 77 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 77 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 77 G C -0.238 174.488 174.900 -0.291 0.000 0.977 77 G CA 0.523 45.514 45.100 -0.181 0.000 0.641 77 G HN 0.707 nan 8.290 nan 0.000 0.533 78 Y N -0.748 119.608 120.300 0.092 0.000 2.429 78 Y HA 0.597 5.147 4.550 -0.000 0.000 0.342 78 Y C 0.504 176.461 175.900 0.095 0.000 1.004 78 Y CA -1.081 57.087 58.100 0.112 0.000 1.075 78 Y CB 2.189 40.760 38.460 0.184 0.000 1.214 78 Y HN 0.056 nan 8.280 nan 0.000 0.455 79 V N 5.006 125.081 119.914 0.268 0.000 2.406 79 V HA 0.544 4.664 4.120 0.000 0.000 0.272 79 V C -0.173 176.048 176.094 0.212 0.000 1.043 79 V CA -0.427 61.983 62.300 0.184 0.000 0.915 79 V CB 0.537 32.444 31.823 0.141 0.000 0.988 79 V HN 0.621 nan 8.190 nan 0.000 0.466 80 V N 3.131 123.151 119.914 0.177 0.000 3.181 80 V HA 0.647 4.767 4.120 0.000 0.000 0.308 80 V C -0.473 175.719 176.094 0.163 0.000 1.214 80 V CA -0.999 61.411 62.300 0.182 0.000 1.053 80 V CB 2.100 34.055 31.823 0.219 0.000 1.069 80 V HN 0.317 nan 8.190 nan 0.000 0.441 81 V N 2.586 122.604 119.914 0.173 0.000 2.387 81 V HA 0.337 4.457 4.120 0.000 0.000 0.260 81 V C 1.478 177.663 176.094 0.151 0.000 1.054 81 V CA 0.034 62.455 62.300 0.201 0.000 0.967 81 V CB 0.050 31.980 31.823 0.179 0.000 1.036 81 V HN 0.903 nan 8.190 nan 0.000 0.481 82 R N 2.321 122.915 120.500 0.157 0.000 2.200 82 R HA 0.144 4.484 4.340 0.000 0.000 0.208 82 R C 0.813 177.172 176.300 0.098 0.000 1.033 82 R CA 0.483 56.635 56.100 0.087 0.000 1.000 82 R CB 0.383 30.712 30.300 0.049 0.000 0.906 82 R HN 0.607 nan 8.270 nan 0.000 0.462 83 S N -0.366 115.420 115.700 0.143 0.000 2.570 83 S HA 0.620 5.090 4.470 0.000 0.000 0.270 83 S C -1.741 172.902 174.600 0.072 0.000 1.149 83 S CA -0.766 57.492 58.200 0.096 0.000 0.837 83 S CB 1.344 64.587 63.200 0.072 0.000 1.124 83 S HN 0.051 nan 8.310 nan 0.000 0.465 84 L N 1.883 123.108 121.223 0.004 0.000 2.472 84 L HA 0.605 4.945 4.340 0.000 0.000 0.260 84 L C -1.108 175.649 176.870 -0.189 0.000 0.963 84 L CA -0.519 54.244 54.840 -0.129 0.000 0.829 84 L CB 2.758 44.731 42.059 -0.143 0.000 1.348 84 L HN 0.700 nan 8.230 nan 0.000 0.408 85 T N 1.714 116.044 114.554 -0.373 0.000 2.886 85 T HA 0.645 4.995 4.350 0.000 0.000 0.292 85 T C -1.153 173.327 174.700 -0.368 0.000 1.012 85 T CA -0.403 61.535 62.100 -0.269 0.000 0.982 85 T CB 1.283 70.037 68.868 -0.188 0.000 1.018 85 T HN 0.140 nan 8.240 nan 0.000 0.451 86 F N 2.123 122.176 119.950 0.173 0.000 2.477 86 F HA 0.543 5.070 4.527 -0.000 0.000 0.335 86 F C 0.334 176.283 175.800 0.248 0.000 1.130 86 F CA -0.968 57.170 58.000 0.230 0.000 0.948 86 F CB 1.733 40.889 39.000 0.260 0.000 1.154 86 F HN 0.220 nan 8.300 nan 0.000 0.439 87 K N 2.808 123.400 120.400 0.320 0.000 2.307 87 K HA 0.540 4.860 4.320 0.000 0.000 0.263 87 K C -0.235 176.488 176.600 0.204 0.000 0.973 87 K CA -0.379 56.034 56.287 0.210 0.000 0.846 87 K CB 1.227 33.784 32.500 0.095 0.000 1.100 87 K HN 0.792 nan 8.250 nan 0.000 0.438 88 T N -0.213 114.453 114.554 0.186 0.000 2.922 88 T HA 0.189 4.539 4.350 0.000 0.000 0.281 88 T C 1.060 175.730 174.700 -0.050 0.000 1.005 88 T CA -0.755 61.389 62.100 0.074 0.000 0.982 88 T CB 0.801 69.757 68.868 0.147 0.000 1.158 88 T HN 0.654 nan 8.240 nan 0.000 0.566 89 N N -0.048 118.522 118.700 -0.216 0.000 2.571 89 N HA -0.017 4.723 4.740 0.000 0.000 0.189 89 N C 0.865 176.317 175.510 -0.096 0.000 1.154 89 N CA 0.396 53.326 53.050 -0.200 0.000 0.907 89 N CB -0.104 38.162 38.487 -0.368 0.000 0.977 89 N HN 0.666 nan 8.380 nan 0.000 0.449 90 K N -0.651 119.719 120.400 -0.050 0.000 2.443 90 K HA 0.240 4.560 4.320 0.000 0.000 0.200 90 K C 0.081 176.654 176.600 -0.045 0.000 1.278 90 K CA 0.379 56.651 56.287 -0.025 0.000 0.925 90 K CB 0.948 33.454 32.500 0.010 0.000 1.225 90 K HN 0.038 nan 8.250 nan 0.000 0.514 91 K N -0.009 120.354 120.400 -0.062 0.000 2.533 91 K HA 0.339 4.659 4.320 0.000 0.000 0.284 91 K C -1.284 175.172 176.600 -0.240 0.000 1.025 91 K CA -0.724 55.433 56.287 -0.217 0.000 0.900 91 K CB 2.174 34.405 32.500 -0.447 0.000 1.519 91 K HN -0.257 nan 8.250 nan 0.000 0.432 92 T N 1.392 115.747 114.554 -0.331 0.000 2.792 92 T HA 0.448 4.798 4.350 0.000 0.000 0.280 92 T C -1.450 173.053 174.700 -0.329 0.000 0.990 92 T CA -0.532 61.455 62.100 -0.188 0.000 0.960 92 T CB 0.213 69.013 68.868 -0.113 0.000 0.939 92 T HN 0.276 nan 8.240 nan 0.000 0.439 93 Y N 1.950 122.301 120.300 0.085 0.000 2.356 93 Y HA 0.621 5.171 4.550 -0.000 0.000 0.334 93 Y C 0.985 176.796 175.900 -0.148 0.000 0.958 93 Y CA -0.120 58.049 58.100 0.115 0.000 1.196 93 Y CB 1.380 40.040 38.460 0.333 0.000 1.137 93 Y HN 1.089 nan 8.280 nan 0.000 0.485 94 G N 3.475 111.978 108.800 -0.495 0.000 2.396 94 G HA2 -0.072 3.888 3.960 0.000 0.000 0.254 94 G HA3 -0.072 3.888 3.960 0.000 0.000 0.254 94 G C -2.953 171.655 174.900 -0.486 0.000 1.248 94 G CA -1.342 43.128 45.100 -1.050 0.000 1.033 94 G HN 0.487 nan 8.290 nan 0.000 0.502 95 P HA 0.488 nan 4.420 nan 0.000 0.272 95 P C -1.458 175.486 177.300 -0.593 0.000 1.223 95 P CA 0.140 62.986 63.100 -0.423 0.000 0.784 95 P CB 0.396 31.971 31.700 -0.207 0.000 0.923 96 Y N 0.309 120.479 120.300 -0.217 0.000 2.328 96 Y HA 0.551 5.101 4.550 0.000 0.000 0.336 96 Y C 1.273 176.930 175.900 -0.406 0.000 0.960 96 Y CA 0.567 58.358 58.100 -0.516 0.000 1.134 96 Y CB 1.632 39.831 38.460 -0.433 0.000 1.166 96 Y HN 0.937 nan 8.280 nan 0.000 0.464 97 G N 0.752 109.363 108.800 -0.314 0.000 2.418 97 G HA2 -0.044 3.916 3.960 0.000 0.000 0.206 97 G HA3 -0.044 3.916 3.960 0.000 0.000 0.206 97 G C -1.850 173.052 174.900 0.004 0.000 1.202 97 G CA -0.693 44.423 45.100 0.026 0.000 1.061 97 G HN 0.552 nan 8.290 nan 0.000 0.563 98 V N 1.371 121.280 119.914 -0.009 0.000 2.409 98 V HA 0.571 4.691 4.120 0.000 0.000 0.291 98 V C 0.898 176.871 176.094 -0.201 0.000 1.020 98 V CA 0.327 62.578 62.300 -0.082 0.000 0.848 98 V CB 1.311 33.098 31.823 -0.060 0.000 0.990 98 V HN 1.467 nan 8.190 nan 0.000 0.430 99 T N 0.410 114.752 114.554 -0.353 0.000 4.058 99 T HA 0.326 4.676 4.350 0.000 0.000 0.252 99 T C 0.148 174.247 174.700 -1.002 0.000 1.264 99 T CA -0.199 61.373 62.100 -0.880 0.000 1.094 99 T CB 0.044 68.483 68.868 -0.716 0.000 1.316 99 T HN 0.524 nan 8.240 nan 0.000 0.872 100 S N 0.618 115.957 115.700 -0.603 0.000 2.536 100 S HA 0.838 5.308 4.470 0.000 0.000 0.287 100 S C 0.387 174.959 174.600 -0.048 0.000 1.101 100 S CA 0.474 58.501 58.200 -0.288 0.000 0.950 100 S CB 1.134 64.244 63.200 -0.150 0.000 1.056 100 S HN 1.359 nan 8.310 nan 0.000 0.481 101 G N 2.493 111.348 108.800 0.092 0.000 2.348 101 G HA2 -0.013 3.947 3.960 0.000 0.000 0.199 101 G HA3 -0.013 3.947 3.960 0.000 0.000 0.199 101 G C -0.798 174.263 174.900 0.269 0.000 1.235 101 G CA -0.142 45.065 45.100 0.178 0.000 1.264 101 G HN 0.989 nan 8.290 nan 0.000 0.543 102 T N 4.472 119.179 114.554 0.256 0.000 2.770 102 T HA 0.678 5.028 4.350 0.000 0.000 0.283 102 T C -2.342 172.412 174.700 0.091 0.000 0.988 102 T CA -0.560 61.639 62.100 0.164 0.000 0.957 102 T CB 2.348 71.285 68.868 0.114 0.000 0.930 102 T HN 0.560 nan 8.240 nan 0.000 0.443 103 P HA 0.562 nan 4.420 nan 0.000 0.276 103 P C -1.092 176.124 177.300 -0.141 0.000 1.252 103 P CA -0.543 62.219 63.100 -0.563 0.000 0.802 103 P CB 0.671 31.937 31.700 -0.723 0.000 1.035 104 F N -1.365 118.419 119.950 -0.277 0.000 2.688 104 F HA 0.585 5.112 4.527 -0.000 0.000 0.308 104 F C -1.790 173.941 175.800 -0.115 0.000 1.117 104 F CA -0.977 56.938 58.000 -0.142 0.000 0.976 104 F CB 1.373 40.323 39.000 -0.084 0.000 1.291 104 F HN 0.360 nan 8.300 nan 0.000 0.439 105 N N 2.758 121.453 118.700 -0.008 0.000 2.331 105 N HA 0.589 5.329 4.740 0.000 0.000 0.280 105 N C -2.537 173.023 175.510 0.083 0.000 1.155 105 N CA -0.649 52.368 53.050 -0.056 0.000 0.822 105 N CB 2.446 40.859 38.487 -0.124 0.000 1.619 105 N HN 1.008 nan 8.380 nan 0.000 0.476 106 L N 1.358 122.645 121.223 0.106 0.000 2.401 106 L HA 0.619 4.959 4.340 0.000 0.000 0.263 106 L C -2.934 173.995 176.870 0.099 0.000 1.004 106 L CA -1.287 53.620 54.840 0.112 0.000 0.881 106 L CB 1.630 43.780 42.059 0.152 0.000 1.219 106 L HN 0.446 nan 8.230 nan 0.000 0.441 107 P HA 0.524 nan 4.420 nan 0.000 0.292 107 P C -1.170 176.180 177.300 0.084 0.000 1.283 107 P CA -0.343 62.801 63.100 0.074 0.000 0.835 107 P CB 1.526 33.255 31.700 0.047 0.000 1.017 108 I N 1.874 122.507 120.570 0.105 0.000 2.389 108 I HA 0.255 4.425 4.170 0.000 0.000 0.288 108 I C 1.298 177.478 176.117 0.105 0.000 0.999 108 I CA 0.089 61.453 61.300 0.107 0.000 1.129 108 I CB 1.510 39.594 38.000 0.139 0.000 1.288 108 I HN 0.355 nan 8.210 nan 0.000 0.444 109 E N 3.290 123.538 120.200 0.080 0.000 2.140 109 E HA 0.089 4.439 4.350 0.000 0.000 0.191 109 E C 0.385 177.032 176.600 0.079 0.000 0.973 109 E CA 0.529 56.973 56.400 0.074 0.000 0.829 109 E CB 0.375 30.106 29.700 0.051 0.000 0.781 109 E HN 0.582 nan 8.360 nan 0.000 0.466 110 N N -0.572 118.168 118.700 0.067 0.000 2.519 110 N HA 0.353 5.093 4.740 0.000 0.000 0.291 110 N C -0.976 174.562 175.510 0.046 0.000 1.107 110 N CA 0.089 53.170 53.050 0.052 0.000 0.904 110 N CB 1.755 40.262 38.487 0.034 0.000 1.500 110 N HN 0.202 nan 8.380 nan 0.000 0.510 111 G N 1.560 110.381 108.800 0.036 0.000 2.355 111 G HA2 0.104 4.064 3.960 0.000 0.000 0.619 111 G HA3 0.104 4.064 3.960 0.000 0.000 0.619 111 G C -2.019 172.911 174.900 0.049 0.000 1.337 111 G CA -0.920 44.200 45.100 0.032 0.000 0.993 111 G HN 0.458 nan 8.290 nan 0.000 0.599 112 L N -0.646 120.611 121.223 0.058 0.000 2.359 112 L HA 0.685 5.025 4.340 0.000 0.000 0.256 112 L C 0.062 177.005 176.870 0.121 0.000 1.026 112 L CA -1.145 53.754 54.840 0.097 0.000 0.828 112 L CB 2.327 44.425 42.059 0.066 0.000 1.406 112 L HN 0.557 nan 8.230 nan 0.000 0.413 113 I N 1.732 122.396 120.570 0.157 0.000 2.342 113 I HA 0.141 4.311 4.170 0.000 0.000 0.291 113 I C 0.717 176.922 176.117 0.146 0.000 1.010 113 I CA -0.283 61.089 61.300 0.121 0.000 1.308 113 I CB 1.412 39.487 38.000 0.125 0.000 1.400 113 I HN 0.441 nan 8.210 nan 0.000 0.488 114 V N 2.173 122.171 119.914 0.141 0.000 3.346 114 V HA 0.679 4.799 4.120 0.000 0.000 0.309 114 V C 0.379 176.600 176.094 0.211 0.000 1.457 114 V CA -0.018 62.399 62.300 0.196 0.000 1.069 114 V CB 0.011 31.911 31.823 0.130 0.000 0.944 114 V HN 0.847 nan 8.190 nan 0.000 0.449 115 G N -0.362 108.545 108.800 0.179 0.000 2.519 115 G HA2 0.594 4.554 3.960 0.000 0.000 0.292 115 G HA3 0.594 4.554 3.960 0.000 0.000 0.292 115 G C -1.905 173.167 174.900 0.287 0.000 1.507 115 G CA -0.576 44.664 45.100 0.233 0.000 0.806 115 G HN 0.061 nan 8.290 nan 0.000 0.523 116 F N 0.213 120.595 119.950 0.719 0.000 2.593 116 F HA 0.823 5.350 4.527 0.000 0.000 0.320 116 F C 0.347 176.535 175.800 0.647 0.000 1.060 116 F CA -0.632 57.813 58.000 0.741 0.000 0.940 116 F CB 3.061 42.593 39.000 0.887 0.000 1.268 116 F HN 0.695 nan 8.300 nan 0.000 0.475 117 K N 0.513 121.254 120.400 0.568 0.000 2.568 117 K HA 0.914 5.234 4.320 0.000 0.000 0.273 117 K C -0.951 175.391 176.600 -0.429 0.000 0.951 117 K CA -0.973 55.290 56.287 -0.041 0.000 0.854 117 K CB 2.414 34.983 32.500 0.115 0.000 1.424 117 K HN 0.903 nan 8.250 nan 0.000 0.427 118 G N 0.121 108.200 108.800 -1.202 0.000 2.441 118 G HA2 0.381 4.341 3.960 0.000 0.000 0.225 118 G HA3 0.381 4.341 3.960 0.000 0.000 0.225 118 G C -1.675 172.668 174.900 -0.928 0.000 1.200 118 G CA -0.124 44.513 45.100 -0.773 0.000 0.947 118 G HN 0.782 nan 8.290 nan 0.000 0.484 119 S N -0.973 114.276 115.700 -0.752 0.000 2.533 119 S HA 0.761 5.231 4.470 0.000 0.000 0.271 119 S C -1.563 172.914 174.600 -0.205 0.000 1.143 119 S CA -0.613 57.319 58.200 -0.447 0.000 0.891 119 S CB 1.180 63.925 63.200 -0.759 0.000 1.105 119 S HN 0.776 nan 8.310 nan 0.000 0.468 120 I N 3.670 124.198 120.570 -0.070 0.000 2.534 120 I HA 0.528 4.698 4.170 0.000 0.000 0.288 120 I C 0.766 176.652 176.117 -0.385 0.000 1.077 120 I CA -0.651 60.556 61.300 -0.154 0.000 1.051 120 I CB 2.100 40.053 38.000 -0.079 0.000 1.234 120 I HN 0.805 nan 8.210 nan 0.000 0.425 121 G N 3.298 111.759 108.800 -0.565 0.000 2.887 121 G HA2 0.071 4.031 3.960 0.000 0.000 0.210 121 G HA3 0.071 4.031 3.960 0.000 0.000 0.210 121 G C 0.408 174.669 174.900 -1.065 0.000 1.964 121 G CA 0.422 44.822 45.100 -1.166 0.000 0.738 121 G HN 0.415 nan 8.290 nan 0.000 0.790 122 Y N -0.401 119.339 120.300 -0.932 0.000 2.263 122 Y HA 0.219 4.769 4.550 -0.000 0.000 0.292 122 Y C 0.872 176.182 175.900 -0.985 0.000 1.130 122 Y CA -0.162 57.338 58.100 -1.000 0.000 1.179 122 Y CB 0.156 37.701 38.460 -1.525 0.000 0.998 122 Y HN 0.166 nan 8.280 nan 0.000 0.532 123 W N -1.663 119.654 121.300 0.028 0.000 3.017 123 W HA 0.361 5.021 4.660 0.000 0.000 0.341 123 W C -1.000 175.458 176.519 -0.102 0.000 1.180 123 W CA -1.791 55.547 57.345 -0.011 0.000 1.097 123 W CB 0.612 30.126 29.460 0.091 0.000 1.468 123 W HN -0.462 nan 8.180 nan 0.000 0.584 124 L N 3.018 124.327 121.223 0.144 0.000 2.565 124 L HA 0.032 4.372 4.340 0.000 0.000 0.275 124 L C 1.084 177.985 176.870 0.051 0.000 1.137 124 L CA 0.922 55.773 54.840 0.019 0.000 0.915 124 L CB -0.266 41.764 42.059 -0.049 0.000 1.232 124 L HN 0.242 nan 8.230 nan 0.000 0.473 125 D N 4.477 124.845 120.400 -0.052 0.000 2.097 125 D HA -0.083 4.557 4.640 0.000 0.000 0.197 125 D C -0.275 176.084 176.300 0.098 0.000 0.984 125 D CA 1.842 55.834 54.000 -0.013 0.000 0.826 125 D CB 0.043 40.761 40.800 -0.136 0.000 0.973 125 D HN 0.618 nan 8.370 nan 0.000 0.460 126 Y N -1.529 118.831 120.300 0.101 0.000 2.774 126 Y HA 0.463 5.013 4.550 0.000 0.000 0.346 126 Y C -1.617 174.401 175.900 0.197 0.000 1.222 126 Y CA -2.228 55.939 58.100 0.110 0.000 1.088 126 Y CB 0.400 38.857 38.460 -0.005 0.000 1.354 126 Y HN -0.127 nan 8.280 nan 0.000 0.455 127 F N -1.119 118.927 119.950 0.160 0.000 2.719 127 F HA 0.901 5.428 4.527 0.000 0.000 0.309 127 F C -1.592 174.258 175.800 0.084 0.000 1.138 127 F CA -1.262 56.791 58.000 0.088 0.000 0.943 127 F CB 1.485 40.507 39.000 0.038 0.000 1.304 127 F HN 0.596 nan 8.300 nan 0.000 0.445 128 S N 2.005 117.697 115.700 -0.013 0.000 2.634 128 S HA 0.848 5.318 4.470 0.000 0.000 0.296 128 S C -1.039 173.588 174.600 0.044 0.000 1.104 128 S CA -0.934 57.167 58.200 -0.165 0.000 0.920 128 S CB 1.968 65.069 63.200 -0.165 0.000 1.111 128 S HN 0.687 nan 8.310 nan 0.000 0.493 129 M N 1.737 121.298 119.600 -0.066 0.000 2.464 129 M HA 0.454 4.934 4.480 0.000 0.000 0.308 129 M C -1.804 174.450 176.300 -0.076 0.000 1.127 129 M CA -0.506 54.781 55.300 -0.022 0.000 0.913 129 M CB 1.714 34.312 32.600 -0.004 0.000 1.689 129 M HN 0.594 nan 8.290 nan 0.000 0.445 130 Y N 2.928 123.182 120.300 -0.076 0.000 2.316 130 Y HA 0.541 5.091 4.550 -0.000 0.000 0.331 130 Y C -0.328 175.554 175.900 -0.031 0.000 1.083 130 Y CA -0.186 57.891 58.100 -0.039 0.000 1.206 130 Y CB 0.696 39.143 38.460 -0.021 0.000 1.195 130 Y HN 0.458 nan 8.280 nan 0.000 0.497 131 L N 2.856 124.141 121.223 0.103 0.000 2.346 131 L HA 0.731 5.071 4.340 0.000 0.000 0.274 131 L C -0.163 176.750 176.870 0.071 0.000 1.007 131 L CA -0.633 54.252 54.840 0.075 0.000 0.818 131 L CB 2.077 44.160 42.059 0.040 0.000 1.284 131 L HN 0.628 nan 8.230 nan 0.000 0.424 132 S N 1.748 117.487 115.700 0.064 0.000 2.615 132 S HA 0.668 5.138 4.470 0.000 0.000 0.269 132 S C -0.990 173.630 174.600 0.033 0.000 1.161 132 S CA -0.612 57.615 58.200 0.045 0.000 0.817 132 S CB 1.372 64.600 63.200 0.047 0.000 1.131 132 S HN 0.479 nan 8.310 nan 0.000 0.467 133 L N 0.000 121.234 121.223 0.019 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.844 54.840 0.006 0.000 0.813 133 L CB 0.000 42.061 42.059 0.003 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502