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 1kuj_1_E DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG 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 3.973 3.960 0.022 0.000 0.244 1 G C 0.000 174.992 174.900 0.153 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 K N 0.376 120.859 120.400 0.138 0.000 2.240 2 K HA 0.745 5.078 4.320 0.022 0.000 0.271 2 K C 0.315 177.003 176.600 0.146 0.000 1.018 2 K CA 0.102 56.516 56.287 0.210 0.000 0.874 2 K CB 1.058 33.749 32.500 0.318 0.000 1.098 2 K HN 0.923 nan 8.250 nan 0.000 0.458 3 A N 4.219 127.118 122.820 0.132 0.000 2.371 3 A HA 0.575 4.908 4.320 0.022 0.000 0.257 3 A C -0.725 176.958 177.584 0.166 0.000 1.089 3 A CA -0.387 51.699 52.037 0.082 0.000 0.794 3 A CB -0.253 18.794 19.000 0.079 0.000 1.029 3 A HN 0.732 nan 8.150 nan 0.000 0.488 4 F N -0.219 119.714 119.950 -0.028 0.000 2.599 4 F HA 0.790 5.330 4.527 0.021 0.000 0.311 4 F C -1.035 174.773 175.800 0.013 0.000 1.076 4 F CA -1.329 56.633 58.000 -0.064 0.000 0.937 4 F CB 2.010 40.736 39.000 -0.457 0.000 1.282 4 F HN 0.377 nan 8.300 nan 0.000 0.460 5 D N 1.949 122.478 120.400 0.215 0.000 2.375 5 D HA 0.203 4.856 4.640 0.022 0.000 0.241 5 D C -0.396 176.120 176.300 0.360 0.000 1.361 5 D CA -0.205 53.927 54.000 0.220 0.000 0.995 5 D CB 1.218 42.112 40.800 0.157 0.000 1.312 5 D HN 0.617 nan 8.370 nan 0.000 0.576 6 D N 2.063 122.766 120.400 0.505 0.000 2.224 6 D HA 0.157 4.810 4.640 0.022 0.000 0.205 6 D C 1.395 177.820 176.300 0.208 0.000 0.965 6 D CA 1.460 55.770 54.000 0.517 0.000 0.852 6 D CB 0.118 41.371 40.800 0.755 0.000 0.947 6 D HN 0.754 nan 8.370 nan 0.000 0.494 7 G N 0.229 108.964 108.800 -0.109 0.000 2.615 7 G HA2 0.076 4.049 3.960 0.022 0.000 0.218 7 G HA3 0.076 4.049 3.960 0.022 0.000 0.218 7 G C -0.475 173.716 174.900 -1.180 0.000 1.339 7 G CA -0.253 44.439 45.100 -0.680 0.000 0.884 7 G HN 0.557 nan 8.290 nan 0.000 0.559 8 A N -0.857 121.265 122.820 -1.163 0.000 2.340 8 A HA 0.968 5.301 4.320 0.022 0.000 0.331 8 A C -0.527 176.407 177.584 -1.083 0.000 1.140 8 A CA -0.204 51.299 52.037 -0.890 0.000 0.801 8 A CB 1.024 19.715 19.000 -0.514 0.000 1.234 8 A HN 1.265 nan 8.150 nan 0.000 0.469 9 F N -0.749 118.968 119.950 -0.387 0.000 2.953 9 F HA 0.503 5.042 4.527 0.019 0.000 0.360 9 F C 1.756 177.493 175.800 -0.104 0.000 1.249 9 F CA 0.328 58.158 58.000 -0.284 0.000 1.063 9 F CB 1.180 39.947 39.000 -0.388 0.000 1.500 9 F HN 0.512 nan 8.300 nan 0.000 0.517 10 T N -2.082 112.592 114.554 0.200 0.000 3.069 10 T HA 0.631 4.994 4.350 0.022 0.000 0.252 10 T C 0.324 175.162 174.700 0.231 0.000 1.053 10 T CA 0.278 62.476 62.100 0.163 0.000 0.964 10 T CB -0.136 68.818 68.868 0.142 0.000 1.005 10 T HN 1.034 nan 8.240 nan 0.000 0.532 11 G N 0.577 109.533 108.800 0.259 0.000 2.324 11 G HA2 0.445 4.418 3.960 0.022 0.000 0.293 11 G HA3 0.445 4.418 3.960 0.022 0.000 0.293 11 G C -2.194 172.846 174.900 0.233 0.000 1.297 11 G CA -1.087 44.187 45.100 0.291 0.000 0.853 11 G HN 0.320 nan 8.290 nan 0.000 0.535 12 I N 0.206 120.890 120.570 0.190 0.000 2.436 12 I HA 0.479 4.662 4.170 0.022 0.000 0.289 12 I C 0.988 177.058 176.117 -0.079 0.000 1.010 12 I CA -0.760 60.571 61.300 0.052 0.000 1.098 12 I CB 2.445 40.532 38.000 0.146 0.000 1.266 12 I HN 0.609 nan 8.210 nan 0.000 0.434 13 R N 2.574 122.929 120.500 -0.242 0.000 2.221 13 R HA 0.276 4.629 4.340 0.022 0.000 0.195 13 R C 0.107 176.289 176.300 -0.196 0.000 0.956 13 R CA 0.279 56.249 56.100 -0.217 0.000 1.064 13 R CB 0.767 30.884 30.300 -0.305 0.000 1.049 13 R HN 0.600 nan 8.270 nan 0.000 0.534 14 E N 0.271 120.295 120.200 -0.292 0.000 2.375 14 E HA 0.336 4.699 4.350 0.022 0.000 0.280 14 E C -1.573 174.740 176.600 -0.477 0.000 0.972 14 E CA -0.493 55.700 56.400 -0.346 0.000 0.782 14 E CB 1.770 31.290 29.700 -0.301 0.000 1.229 14 E HN -0.059 nan 8.360 nan 0.000 0.439 15 I N 3.073 123.319 120.570 -0.541 0.000 2.465 15 I HA 0.386 4.569 4.170 0.022 0.000 0.291 15 I C -0.760 174.997 176.117 -0.601 0.000 1.014 15 I CA -0.888 59.992 61.300 -0.700 0.000 1.093 15 I CB 1.800 39.280 38.000 -0.866 0.000 1.267 15 I HN 0.337 nan 8.210 nan 0.000 0.431 16 N N 7.760 126.083 118.700 -0.628 0.000 2.573 16 N HA 0.480 5.233 4.740 0.022 0.000 0.262 16 N C -1.144 174.094 175.510 -0.453 0.000 1.029 16 N CA -0.432 52.339 53.050 -0.465 0.000 0.882 16 N CB 2.133 40.387 38.487 -0.389 0.000 1.204 16 N HN 0.353 nan 8.380 nan 0.000 0.519 17 L N -0.537 120.485 121.223 -0.335 0.000 2.235 17 L HA 0.862 5.215 4.340 0.022 0.000 0.260 17 L C 0.283 177.092 176.870 -0.101 0.000 1.025 17 L CA -0.961 53.769 54.840 -0.184 0.000 0.836 17 L CB 1.194 43.245 42.059 -0.012 0.000 1.395 17 L HN 0.314 nan 8.230 nan 0.000 0.443 18 S N -1.025 114.649 115.700 -0.043 0.000 2.595 18 S HA 0.909 5.392 4.470 0.022 0.000 0.281 18 S C -1.190 173.497 174.600 0.144 0.000 1.117 18 S CA -0.472 57.742 58.200 0.024 0.000 0.873 18 S CB 1.649 64.803 63.200 -0.076 0.000 1.108 18 S HN 1.264 nan 8.310 nan 0.000 0.477 19 Y N -0.690 119.703 120.300 0.155 0.000 2.705 19 Y HA 0.768 5.332 4.550 0.023 0.000 0.332 19 Y C -1.460 174.720 175.900 0.466 0.000 1.221 19 Y CA -1.212 57.071 58.100 0.304 0.000 1.059 19 Y CB 0.986 39.580 38.460 0.224 0.000 1.298 19 Y HN 0.763 nan 8.280 nan 0.000 0.459 20 N N 1.011 119.931 118.700 0.366 0.000 2.454 20 N HA 0.236 4.989 4.740 0.022 0.000 0.291 20 N C -0.479 175.144 175.510 0.188 0.000 1.079 20 N CA -0.583 52.537 53.050 0.118 0.000 0.893 20 N CB 2.161 40.684 38.487 0.060 0.000 1.512 20 N HN 0.880 nan 8.380 nan 0.000 0.497 21 K N 1.397 121.883 120.400 0.142 0.000 2.442 21 K HA -0.129 4.203 4.320 0.022 0.000 0.199 21 K C 0.543 177.189 176.600 0.078 0.000 1.044 21 K CA 1.147 57.532 56.287 0.163 0.000 0.941 21 K CB 0.433 33.012 32.500 0.131 0.000 0.759 21 K HN 0.589 nan 8.250 nan 0.000 0.472 22 E N -0.604 119.620 120.200 0.040 0.000 2.431 22 E HA -0.033 4.330 4.350 0.022 0.000 0.200 22 E C 1.119 177.696 176.600 -0.039 0.000 0.995 22 E CA 0.638 57.038 56.400 0.000 0.000 0.915 22 E CB 0.679 30.374 29.700 -0.008 0.000 0.930 22 E HN 0.374 nan 8.360 nan 0.000 0.496 23 T N -2.424 112.108 114.554 -0.036 0.000 2.964 23 T HA 0.741 5.104 4.350 0.022 0.000 0.161 23 T C 0.478 175.081 174.700 -0.161 0.000 0.859 23 T CA 0.065 62.046 62.100 -0.198 0.000 1.015 23 T CB 0.479 69.187 68.868 -0.267 0.000 2.138 23 T HN 0.010 nan 8.240 nan 0.000 0.367 24 A N -0.212 122.573 122.820 -0.058 0.000 2.594 24 A HA 0.658 4.991 4.320 0.022 0.000 0.307 24 A C -1.371 176.414 177.584 0.335 0.000 1.203 24 A CA -0.866 51.227 52.037 0.093 0.000 0.644 24 A CB 0.097 19.069 19.000 -0.048 0.000 1.349 24 A HN 0.529 nan 8.150 nan 0.000 0.510 25 I N 1.411 122.138 120.570 0.263 0.000 2.648 25 I HA 0.279 4.462 4.170 0.022 0.000 0.284 25 I C 1.317 177.473 176.117 0.064 0.000 1.153 25 I CA 1.330 62.748 61.300 0.197 0.000 1.426 25 I CB 0.307 38.378 38.000 0.119 0.000 1.381 25 I HN 0.869 nan 8.210 nan 0.000 0.571 26 G N 6.078 114.666 108.800 -0.353 0.000 2.598 26 G HA2 0.077 4.050 3.960 0.022 0.000 0.225 26 G HA3 0.077 4.050 3.960 0.022 0.000 0.225 26 G C 0.097 174.676 174.900 -0.535 0.000 1.631 26 G CA -0.084 44.418 45.100 -0.996 0.000 0.821 26 G HN 0.561 nan 8.290 nan 0.000 0.610 27 D N -0.321 119.800 120.400 -0.464 0.000 2.294 27 D HA 0.528 5.181 4.640 0.022 0.000 0.250 27 D C -1.593 174.660 176.300 -0.080 0.000 1.058 27 D CA 0.094 53.953 54.000 -0.234 0.000 0.950 27 D CB 2.473 43.140 40.800 -0.222 0.000 1.158 27 D HN 0.048 nan 8.370 nan 0.000 0.453 28 F N 0.923 120.706 119.950 -0.278 0.000 2.630 28 F HA 0.202 4.740 4.527 0.020 0.000 0.325 28 F C -1.189 174.421 175.800 -0.317 0.000 1.184 28 F CA -0.456 57.368 58.000 -0.294 0.000 1.011 28 F CB 1.710 40.536 39.000 -0.289 0.000 1.268 28 F HN 0.159 nan 8.300 nan 0.000 0.480 29 Q N 5.001 124.301 119.800 -0.833 0.000 2.340 29 Q HA 0.751 5.104 4.340 0.022 0.000 0.276 29 Q C -2.229 173.250 176.000 -0.868 0.000 1.048 29 Q CA -0.791 54.603 55.803 -0.682 0.000 0.832 29 Q CB 2.779 31.220 28.738 -0.496 0.000 1.373 29 Q HN 0.544 nan 8.270 nan 0.000 0.409 30 V N 2.872 122.355 119.914 -0.718 0.000 2.604 30 V HA 0.460 4.593 4.120 0.022 0.000 0.305 30 V C -0.584 175.055 176.094 -0.758 0.000 1.043 30 V CA -0.794 60.996 62.300 -0.850 0.000 0.888 30 V CB 1.975 33.154 31.823 -1.074 0.000 0.995 30 V HN 0.637 nan 8.190 nan 0.000 0.429 31 V N 5.428 124.959 119.914 -0.638 0.000 2.334 31 V HA 0.376 4.509 4.120 0.022 0.000 0.267 31 V C -0.466 175.336 176.094 -0.485 0.000 1.040 31 V CA -0.441 61.578 62.300 -0.469 0.000 0.866 31 V CB 0.232 31.848 31.823 -0.345 0.000 1.019 31 V HN 0.709 nan 8.190 nan 0.000 0.468 32 Y N 2.260 122.386 120.300 -0.290 0.000 2.340 32 Y HA 0.384 4.945 4.550 0.019 0.000 0.327 32 Y C 0.589 176.340 175.900 -0.249 0.000 1.321 32 Y CA -0.466 57.461 58.100 -0.289 0.000 1.433 32 Y CB 0.728 38.850 38.460 -0.563 0.000 1.373 32 Y HN 0.615 nan 8.280 nan 0.000 0.538 33 D N 0.634 120.998 120.400 -0.061 0.000 2.168 33 D HA 0.413 5.066 4.640 0.022 0.000 0.246 33 D C -1.809 174.537 176.300 0.077 0.000 1.050 33 D CA -0.456 53.426 54.000 -0.196 0.000 0.857 33 D CB 1.048 41.498 40.800 -0.584 0.000 1.169 33 D HN 0.327 nan 8.370 nan 0.000 0.453 34 L N 3.802 125.089 121.223 0.107 0.000 2.415 34 L HA 0.441 4.794 4.340 0.022 0.000 0.268 34 L C -0.704 176.230 176.870 0.107 0.000 0.984 34 L CA -0.295 54.639 54.840 0.157 0.000 0.853 34 L CB 0.352 42.531 42.059 0.200 0.000 1.215 34 L HN 0.728 nan 8.230 nan 0.000 0.419 35 N N 4.039 122.800 118.700 0.102 0.000 2.727 35 N HA -0.203 4.550 4.740 0.022 0.000 0.249 35 N C 0.945 176.521 175.510 0.111 0.000 1.048 35 N CA 0.878 53.985 53.050 0.094 0.000 0.714 35 N CB -1.022 37.501 38.487 0.060 0.000 0.959 35 N HN 1.245 nan 8.380 nan 0.000 0.544 36 G N -2.474 106.417 108.800 0.152 0.000 2.195 36 G HA2 -0.291 3.682 3.960 0.022 0.000 0.246 36 G HA3 -0.291 3.682 3.960 0.022 0.000 0.246 36 G C 0.000 174.974 174.900 0.123 0.000 0.984 36 G CA 0.304 45.511 45.100 0.178 0.000 0.633 36 G HN 0.499 nan 8.290 nan 0.000 0.525 37 S N 1.465 117.211 115.700 0.077 0.000 2.536 37 S HA 0.709 5.192 4.470 0.022 0.000 0.298 37 S C -2.730 171.882 174.600 0.020 0.000 1.083 37 S CA -1.125 57.105 58.200 0.050 0.000 0.995 37 S CB 2.774 66.012 63.200 0.063 0.000 1.058 37 S HN 0.127 nan 8.310 nan 0.000 0.488 38 P HA 0.202 nan 4.420 nan 0.000 0.271 38 P C -1.429 175.887 177.300 0.027 0.000 1.218 38 P CA -0.069 63.001 63.100 -0.050 0.000 0.780 38 P CB 0.182 31.831 31.700 -0.086 0.000 0.901 39 Y N 2.666 122.911 120.300 -0.092 0.000 2.332 39 Y HA 0.393 4.955 4.550 0.021 0.000 0.326 39 Y C -0.975 174.852 175.900 -0.121 0.000 0.978 39 Y CA -1.019 57.043 58.100 -0.063 0.000 1.205 39 Y CB 1.183 39.633 38.460 -0.015 0.000 1.131 39 Y HN 0.010 nan 8.280 nan 0.000 0.462 40 V N 7.066 126.564 119.914 -0.693 0.000 2.405 40 V HA 0.328 4.461 4.120 0.022 0.000 0.264 40 V C 0.993 176.719 176.094 -0.613 0.000 1.048 40 V CA 0.163 62.143 62.300 -0.534 0.000 0.966 40 V CB 0.223 31.813 31.823 -0.389 0.000 1.015 40 V HN 0.974 nan 8.190 nan 0.000 0.477 41 G N 3.508 112.107 108.800 -0.335 0.000 2.606 41 G HA2 0.342 4.315 3.960 0.022 0.000 0.252 41 G HA3 0.342 4.315 3.960 0.022 0.000 0.252 41 G C -0.124 174.671 174.900 -0.175 0.000 1.206 41 G CA -0.287 44.758 45.100 -0.090 0.000 0.861 41 G HN 0.690 nan 8.290 nan 0.000 0.561 42 Q N -0.132 119.619 119.800 -0.082 0.000 2.364 42 Q HA 0.055 4.408 4.340 0.022 0.000 0.267 42 Q C 0.101 175.721 176.000 -0.634 0.000 0.999 42 Q CA -0.163 55.481 55.803 -0.264 0.000 0.886 42 Q CB 0.565 29.222 28.738 -0.135 0.000 1.243 42 Q HN 0.521 nan 8.270 nan 0.000 0.415 43 N N 2.773 121.161 118.700 -0.519 0.000 2.408 43 N HA 0.062 4.815 4.740 0.022 0.000 0.257 43 N C -1.396 173.769 175.510 -0.575 0.000 1.064 43 N CA -0.055 52.691 53.050 -0.506 0.000 0.952 43 N CB 0.331 38.637 38.487 -0.302 0.000 1.093 43 N HN 0.475 nan 8.380 nan 0.000 0.490 44 H N 3.192 122.109 119.070 -0.254 0.000 2.741 44 H HA 0.243 4.811 4.556 0.022 0.000 0.282 44 H C -0.106 175.098 175.328 -0.207 0.000 1.122 44 H CA -0.172 55.708 56.048 -0.281 0.000 1.293 44 H CB 0.489 29.847 29.762 -0.674 0.000 1.415 44 H HN 0.347 nan 8.280 nan 0.000 0.472 45 K N 1.371 121.735 120.400 -0.059 0.000 2.123 45 K HA 0.243 4.576 4.320 0.022 0.000 0.259 45 K C 0.583 177.156 176.600 -0.044 0.000 0.960 45 K CA -0.597 55.652 56.287 -0.064 0.000 0.872 45 K CB 2.021 34.500 32.500 -0.036 0.000 1.079 45 K HN 0.392 nan 8.250 nan 0.000 0.440 46 S N 1.086 116.717 115.700 -0.115 0.000 2.576 46 S HA 0.050 4.533 4.470 0.022 0.000 0.272 46 S C 0.700 175.343 174.600 0.072 0.000 1.352 46 S CA -0.335 57.778 58.200 -0.145 0.000 1.021 46 S CB 0.221 63.338 63.200 -0.139 0.000 0.887 46 S HN 0.446 nan 8.310 nan 0.000 0.542 47 F N 1.823 121.722 119.950 -0.086 0.000 2.710 47 F HA 0.281 4.821 4.527 0.023 0.000 0.298 47 F C 0.947 176.620 175.800 -0.212 0.000 1.137 47 F CA -0.380 57.569 58.000 -0.084 0.000 1.444 47 F CB -0.973 38.051 39.000 0.039 0.000 1.111 47 F HN 0.502 nan 8.300 nan 0.000 0.580 48 I N -2.638 117.861 120.570 -0.119 0.000 3.264 48 I HA 0.764 4.947 4.170 0.022 0.000 0.309 48 I C -0.070 176.054 176.117 0.011 0.000 1.099 48 I CA -0.771 60.406 61.300 -0.205 0.000 0.989 48 I CB 2.100 39.783 38.000 -0.528 0.000 1.250 48 I HN -0.129 nan 8.210 nan 0.000 0.478 49 T N -2.285 112.230 114.554 -0.066 0.000 2.831 49 T HA 0.759 5.122 4.350 0.022 0.000 0.287 49 T C 0.367 174.959 174.700 -0.181 0.000 1.070 49 T CA -0.308 61.796 62.100 0.006 0.000 1.010 49 T CB 1.257 70.124 68.868 -0.001 0.000 1.264 49 T HN 1.737 nan 8.240 nan 0.000 0.532 50 G N -0.294 108.422 108.800 -0.140 0.000 2.175 50 G HA2 -0.071 3.902 3.960 0.022 0.000 0.182 50 G HA3 -0.071 3.902 3.960 0.022 0.000 0.182 50 G C -0.235 174.493 174.900 -0.286 0.000 1.003 50 G CA -0.648 44.315 45.100 -0.228 0.000 0.666 50 G HN 0.660 nan 8.290 nan 0.000 0.506 51 F N 1.336 121.246 119.950 -0.066 0.000 2.375 51 F HA 0.604 5.145 4.527 0.023 0.000 0.313 51 F C 1.172 176.874 175.800 -0.163 0.000 1.176 51 F CA 0.031 57.968 58.000 -0.104 0.000 1.142 51 F CB 0.928 39.891 39.000 -0.063 0.000 1.275 51 F HN -0.097 nan 8.300 nan 0.000 0.544 52 T N 3.905 118.410 114.554 -0.080 0.000 2.733 52 T HA 0.272 4.635 4.350 0.022 0.000 0.294 52 T C -2.515 172.118 174.700 -0.110 0.000 0.956 52 T CA -1.300 60.677 62.100 -0.204 0.000 0.987 52 T CB 0.766 69.340 68.868 -0.490 0.000 0.920 52 T HN 0.214 nan 8.240 nan 0.000 0.470 53 P HA 0.483 nan 4.420 nan 0.000 0.278 53 P C -1.009 176.284 177.300 -0.012 0.000 1.238 53 P CA -0.446 62.637 63.100 -0.028 0.000 0.794 53 P CB 1.214 32.884 31.700 -0.050 0.000 0.955 54 V N 2.446 122.315 119.914 -0.074 0.000 2.971 54 V HA 0.453 4.586 4.120 0.022 0.000 0.309 54 V C -0.139 175.824 176.094 -0.218 0.000 1.130 54 V CA -0.668 61.551 62.300 -0.136 0.000 0.964 54 V CB 2.477 34.114 31.823 -0.310 0.000 1.029 54 V HN 0.566 nan 8.190 nan 0.000 0.427 55 K N 3.727 124.018 120.400 -0.182 0.000 2.345 55 K HA 0.711 5.044 4.320 0.022 0.000 0.255 55 K C -1.635 174.837 176.600 -0.213 0.000 0.934 55 K CA -0.602 55.557 56.287 -0.213 0.000 0.801 55 K CB 1.681 34.087 32.500 -0.157 0.000 1.137 55 K HN 0.662 nan 8.250 nan 0.000 0.424 56 I N 3.566 123.938 120.570 -0.329 0.000 2.405 56 I HA 0.152 4.335 4.170 0.022 0.000 0.280 56 I C -0.735 175.120 176.117 -0.436 0.000 1.027 56 I CA -0.556 60.465 61.300 -0.466 0.000 1.161 56 I CB 1.846 39.455 38.000 -0.651 0.000 1.300 56 I HN 0.503 nan 8.210 nan 0.000 0.463 57 S N 7.303 122.830 115.700 -0.289 0.000 2.410 57 S HA 0.519 5.002 4.470 0.022 0.000 0.304 57 S C -0.034 174.487 174.600 -0.132 0.000 1.095 57 S CA -0.616 57.472 58.200 -0.187 0.000 1.089 57 S CB 0.620 63.763 63.200 -0.096 0.000 0.968 57 S HN 0.368 nan 8.310 nan 0.000 0.480 58 L N 2.403 123.556 121.223 -0.117 0.000 2.350 58 L HA 0.335 4.688 4.340 0.022 0.000 0.275 58 L C 0.559 177.485 176.870 0.093 0.000 1.099 58 L CA -0.706 54.136 54.840 0.002 0.000 0.808 58 L CB 0.484 42.562 42.059 0.032 0.000 1.149 58 L HN 0.482 nan 8.230 nan 0.000 0.442 59 D N 2.443 122.914 120.400 0.118 0.000 2.688 59 D HA 0.054 4.707 4.640 0.022 0.000 0.228 59 D C -0.289 176.105 176.300 0.155 0.000 1.116 59 D CA -0.210 53.860 54.000 0.117 0.000 1.023 59 D CB -0.384 40.465 40.800 0.083 0.000 1.100 59 D HN 0.206 nan 8.370 nan 0.000 0.487 60 F N 2.508 122.489 119.950 0.051 0.000 2.471 60 F HA 0.302 4.841 4.527 0.020 0.000 0.353 60 F C -1.085 174.756 175.800 0.068 0.000 1.113 60 F CA -1.498 56.548 58.000 0.076 0.000 1.262 60 F CB 1.023 40.060 39.000 0.063 0.000 1.146 60 F HN 0.159 nan 8.300 nan 0.000 0.578 61 P HA 0.015 nan 4.420 nan 0.000 0.261 61 P C 0.915 178.044 177.300 -0.285 0.000 1.268 61 P CA 0.715 63.138 63.100 -1.127 0.000 0.833 61 P CB 0.072 30.978 31.700 -1.324 0.000 1.231 62 S N -0.442 115.197 115.700 -0.101 0.000 2.383 62 S HA -0.109 4.374 4.470 0.022 0.000 0.227 62 S C 0.992 175.638 174.600 0.076 0.000 1.026 62 S CA 0.377 58.590 58.200 0.023 0.000 0.981 62 S CB -0.623 62.581 63.200 0.008 0.000 0.818 62 S HN 0.336 nan 8.310 nan 0.000 0.472 63 E N 0.538 120.780 120.200 0.070 0.000 2.216 63 E HA 0.478 4.841 4.350 0.022 0.000 0.279 63 E C -1.343 175.351 176.600 0.158 0.000 0.997 63 E CA -1.019 55.392 56.400 0.018 0.000 0.817 63 E CB 0.779 30.518 29.700 0.065 0.000 1.096 63 E HN 0.553 nan 8.360 nan 0.000 0.393 64 Y N 1.178 121.564 120.300 0.143 0.000 2.581 64 Y HA 0.448 5.007 4.550 0.015 0.000 0.337 64 Y C -0.884 175.132 175.900 0.194 0.000 1.108 64 Y CA -1.356 56.850 58.100 0.177 0.000 1.033 64 Y CB 0.296 38.851 38.460 0.158 0.000 1.318 64 Y HN 0.319 nan 8.280 nan 0.000 0.459 65 I N 3.488 124.307 120.570 0.416 0.000 2.648 65 I HA 0.051 4.234 4.170 0.022 0.000 0.284 65 I C 0.793 177.148 176.117 0.397 0.000 1.153 65 I CA 0.635 62.163 61.300 0.380 0.000 1.426 65 I CB 0.701 38.968 38.000 0.445 0.000 1.381 65 I HN 0.852 nan 8.210 nan 0.000 0.571 66 M N 3.868 123.642 119.600 0.290 0.000 2.338 66 M HA 0.234 4.727 4.480 0.022 0.000 0.276 66 M C 0.192 176.610 176.300 0.196 0.000 1.057 66 M CA 0.376 55.825 55.300 0.247 0.000 1.079 66 M CB 0.689 33.392 32.600 0.171 0.000 1.547 66 M HN 0.601 nan 8.290 nan 0.000 0.549 67 E N 0.504 120.824 120.200 0.199 0.000 2.354 67 E HA 0.439 4.802 4.350 0.022 0.000 0.283 67 E C -1.824 174.871 176.600 0.158 0.000 0.938 67 E CA -0.485 56.007 56.400 0.153 0.000 0.777 67 E CB 2.613 32.364 29.700 0.085 0.000 1.222 67 E HN -0.116 nan 8.360 nan 0.000 0.423 68 V N 3.139 123.138 119.914 0.142 0.000 2.540 68 V HA 0.720 4.853 4.120 0.022 0.000 0.302 68 V C -0.422 175.662 176.094 -0.017 0.000 1.035 68 V CA -0.296 62.045 62.300 0.067 0.000 0.873 68 V CB 1.486 33.483 31.823 0.289 0.000 0.992 68 V HN 0.788 nan 8.190 nan 0.000 0.428 69 S N 2.536 118.084 115.700 -0.253 0.000 2.656 69 S HA 1.030 5.513 4.470 0.022 0.000 0.273 69 S C -0.354 173.744 174.600 -0.838 0.000 1.168 69 S CA -0.069 57.775 58.200 -0.593 0.000 0.817 69 S CB 2.232 65.187 63.200 -0.407 0.000 1.146 69 S HN 1.637 nan 8.310 nan 0.000 0.475 70 G N -0.426 107.562 108.800 -1.353 0.000 2.356 70 G HA2 0.486 4.458 3.960 0.022 0.000 0.281 70 G HA3 0.486 4.458 3.960 0.022 0.000 0.281 70 G C -2.561 171.945 174.900 -0.656 0.000 1.246 70 G CA -0.655 44.007 45.100 -0.729 0.000 0.889 70 G HN 0.730 nan 8.290 nan 0.000 0.486 71 Y N 0.267 120.560 120.300 -0.012 0.000 2.477 71 Y HA 0.632 5.197 4.550 0.026 0.000 0.347 71 Y C 0.451 176.531 175.900 0.298 0.000 0.981 71 Y CA -0.240 57.953 58.100 0.156 0.000 1.033 71 Y CB 2.791 41.285 38.460 0.056 0.000 1.245 71 Y HN 0.718 nan 8.280 nan 0.000 0.455 72 T N -0.393 114.418 114.554 0.427 0.000 2.888 72 T HA 0.950 5.313 4.350 0.022 0.000 0.284 72 T C -0.015 174.820 174.700 0.224 0.000 1.017 72 T CA -0.535 61.741 62.100 0.293 0.000 1.022 72 T CB 1.874 70.868 68.868 0.210 0.000 1.013 72 T HN 0.993 nan 8.240 nan 0.000 0.465 73 G N 1.204 110.101 108.800 0.162 0.000 2.488 73 G HA2 0.393 4.366 3.960 0.022 0.000 0.301 73 G HA3 0.393 4.366 3.960 0.022 0.000 0.301 73 G C -1.692 173.252 174.900 0.075 0.000 1.339 73 G CA -0.948 44.218 45.100 0.109 0.000 0.803 73 G HN 0.821 nan 8.290 nan 0.000 0.482 74 N N -0.426 118.300 118.700 0.043 0.000 2.479 74 N HA 0.532 5.285 4.740 0.022 0.000 0.285 74 N C -1.089 174.407 175.510 -0.023 0.000 1.075 74 N CA -0.045 53.023 53.050 0.030 0.000 0.967 74 N CB 1.674 40.174 38.487 0.021 0.000 1.137 74 N HN 0.268 nan 8.380 nan 0.000 0.472 75 V N 2.272 122.166 119.914 -0.033 0.000 2.532 75 V HA 0.164 4.297 4.120 0.022 0.000 0.294 75 V C 0.123 176.218 176.094 0.002 0.000 1.036 75 V CA -0.691 61.500 62.300 -0.182 0.000 0.876 75 V CB 1.146 32.607 31.823 -0.603 0.000 1.012 75 V HN 0.871 nan 8.190 nan 0.000 0.432 76 S N 3.518 119.253 115.700 0.058 0.000 3.581 76 S HA -0.205 4.278 4.470 0.022 0.000 0.354 76 S C 1.430 176.127 174.600 0.161 0.000 1.059 76 S CA 1.568 59.882 58.200 0.190 0.000 1.060 76 S CB -1.255 62.187 63.200 0.404 0.000 0.908 76 S HN 2.326 nan 8.310 nan 0.000 0.475 77 G N -1.350 107.469 108.800 0.032 0.000 2.176 77 G HA2 -0.325 3.648 3.960 0.022 0.000 0.253 77 G HA3 -0.325 3.648 3.960 0.022 0.000 0.253 77 G C -0.244 174.496 174.900 -0.268 0.000 0.979 77 G CA 0.389 45.407 45.100 -0.137 0.000 0.641 77 G HN 0.723 nan 8.290 nan 0.000 0.530 78 Y N -0.390 119.973 120.300 0.105 0.000 2.393 78 Y HA 0.571 5.133 4.550 0.021 0.000 0.341 78 Y C 0.570 176.534 175.900 0.107 0.000 0.988 78 Y CA -1.057 57.121 58.100 0.131 0.000 1.078 78 Y CB 2.172 40.768 38.460 0.227 0.000 1.203 78 Y HN 0.056 nan 8.280 nan 0.000 0.453 79 V N 5.465 125.522 119.914 0.238 0.000 2.455 79 V HA 0.446 4.579 4.120 0.022 0.000 0.273 79 V C 0.060 176.288 176.094 0.224 0.000 1.045 79 V CA -0.319 62.087 62.300 0.177 0.000 0.976 79 V CB 0.245 32.147 31.823 0.132 0.000 0.993 79 V HN 0.641 nan 8.190 nan 0.000 0.475 80 V N 3.296 123.329 119.914 0.198 0.000 3.165 80 V HA 0.667 4.800 4.120 0.022 0.000 0.309 80 V C -0.497 175.715 176.094 0.196 0.000 1.267 80 V CA -0.941 61.488 62.300 0.215 0.000 1.067 80 V CB 2.179 34.155 31.823 0.256 0.000 1.082 80 V HN 0.311 nan 8.190 nan 0.000 0.451 81 V N 2.042 122.082 119.914 0.210 0.000 2.372 81 V HA 0.412 4.545 4.120 0.022 0.000 0.261 81 V C 1.334 177.553 176.094 0.208 0.000 1.055 81 V CA -0.066 62.380 62.300 0.243 0.000 0.930 81 V CB 0.197 32.162 31.823 0.237 0.000 1.031 81 V HN 0.890 nan 8.190 nan 0.000 0.479 82 R N 2.202 122.828 120.500 0.211 0.000 2.246 82 R HA 0.192 4.545 4.340 0.022 0.000 0.199 82 R C 0.683 177.084 176.300 0.168 0.000 0.984 82 R CA 0.325 56.516 56.100 0.152 0.000 1.015 82 R CB 0.472 30.830 30.300 0.097 0.000 0.930 82 R HN 0.582 nan 8.270 nan 0.000 0.475 83 S N -0.125 115.701 115.700 0.209 0.000 2.537 83 S HA 0.580 5.063 4.470 0.022 0.000 0.270 83 S C -1.646 173.030 174.600 0.127 0.000 1.142 83 S CA -0.727 57.567 58.200 0.156 0.000 0.870 83 S CB 1.224 64.510 63.200 0.143 0.000 1.112 83 S HN 0.041 nan 8.310 nan 0.000 0.466 84 L N 2.067 123.328 121.223 0.065 0.000 2.393 84 L HA 0.727 5.080 4.340 0.022 0.000 0.260 84 L C -0.888 175.918 176.870 -0.106 0.000 1.002 84 L CA -0.590 54.218 54.840 -0.054 0.000 0.818 84 L CB 2.796 44.841 42.059 -0.023 0.000 1.369 84 L HN 0.645 nan 8.230 nan 0.000 0.412 85 T N 1.362 115.735 114.554 -0.303 0.000 3.071 85 T HA 0.559 4.922 4.350 0.022 0.000 0.311 85 T C -1.183 173.345 174.700 -0.286 0.000 1.042 85 T CA -0.410 61.572 62.100 -0.196 0.000 1.028 85 T CB 0.928 69.693 68.868 -0.172 0.000 1.068 85 T HN 0.113 nan 8.240 nan 0.000 0.451 86 F N 2.535 122.607 119.950 0.204 0.000 2.444 86 F HA 0.580 5.118 4.527 0.019 0.000 0.342 86 F C 0.442 176.395 175.800 0.255 0.000 1.121 86 F CA -0.933 57.223 58.000 0.261 0.000 0.997 86 F CB 1.644 40.830 39.000 0.309 0.000 1.130 86 F HN 0.224 nan 8.300 nan 0.000 0.454 87 K N 2.810 123.401 120.400 0.319 0.000 2.358 87 K HA 0.521 4.854 4.320 0.022 0.000 0.260 87 K C -0.379 176.356 176.600 0.225 0.000 0.956 87 K CA -0.440 55.971 56.287 0.206 0.000 0.834 87 K CB 1.311 33.867 32.500 0.093 0.000 1.102 87 K HN 0.793 nan 8.250 nan 0.000 0.431 88 T N -0.098 114.575 114.554 0.198 0.000 2.910 88 T HA 0.164 4.527 4.350 0.022 0.000 0.279 88 T C 1.163 175.845 174.700 -0.029 0.000 0.989 88 T CA -0.703 61.464 62.100 0.113 0.000 0.968 88 T CB 0.774 69.740 68.868 0.165 0.000 1.135 88 T HN 0.677 nan 8.240 nan 0.000 0.562 89 N N 0.126 118.702 118.700 -0.206 0.000 2.573 89 N HA -0.070 4.683 4.740 0.022 0.000 0.187 89 N C 0.927 176.366 175.510 -0.120 0.000 1.107 89 N CA 0.618 53.541 53.050 -0.211 0.000 0.918 89 N CB -0.192 38.039 38.487 -0.428 0.000 0.966 89 N HN 0.673 nan 8.380 nan 0.000 0.448 90 K N -0.431 119.922 120.400 -0.079 0.000 2.436 90 K HA 0.146 4.479 4.320 0.022 0.000 0.198 90 K C 0.316 176.879 176.600 -0.062 0.000 1.174 90 K CA 0.285 56.542 56.287 -0.049 0.000 0.951 90 K CB 0.915 33.402 32.500 -0.021 0.000 1.040 90 K HN 0.328 nan 8.250 nan 0.000 0.536 91 K N -0.093 120.259 120.400 -0.079 0.000 2.614 91 K HA 0.292 4.625 4.320 0.022 0.000 0.293 91 K C -1.358 175.101 176.600 -0.235 0.000 1.045 91 K CA -0.796 55.373 56.287 -0.196 0.000 0.880 91 K CB 1.437 33.740 32.500 -0.328 0.000 1.552 91 K HN -0.294 nan 8.250 nan 0.000 0.404 92 T N 1.384 115.756 114.554 -0.304 0.000 2.797 92 T HA 0.451 4.813 4.350 0.022 0.000 0.279 92 T C -1.475 173.012 174.700 -0.355 0.000 0.991 92 T CA -0.389 61.586 62.100 -0.208 0.000 0.979 92 T CB 0.175 68.973 68.868 -0.117 0.000 0.943 92 T HN 0.345 nan 8.240 nan 0.000 0.444 93 Y N 1.729 122.086 120.300 0.096 0.000 2.328 93 Y HA 0.606 5.168 4.550 0.019 0.000 0.337 93 Y C 0.984 176.823 175.900 -0.102 0.000 0.966 93 Y CA -0.061 58.124 58.100 0.143 0.000 1.136 93 Y CB 1.562 40.229 38.460 0.345 0.000 1.170 93 Y HN 1.103 nan 8.280 nan 0.000 0.470 94 G N 3.589 112.070 108.800 -0.531 0.000 2.483 94 G HA2 -0.095 3.878 3.960 0.022 0.000 0.521 94 G HA3 -0.095 3.878 3.960 0.022 0.000 0.521 94 G C -3.025 171.568 174.900 -0.512 0.000 1.278 94 G CA -1.421 43.002 45.100 -1.129 0.000 0.965 94 G HN 0.496 nan 8.290 nan 0.000 0.504 95 P HA 0.434 nan 4.420 nan 0.000 0.271 95 P C -1.365 175.573 177.300 -0.603 0.000 1.218 95 P CA 0.220 63.068 63.100 -0.419 0.000 0.780 95 P CB 0.318 31.905 31.700 -0.188 0.000 0.901 96 Y N 1.031 121.205 120.300 -0.210 0.000 2.328 96 Y HA 0.568 5.131 4.550 0.020 0.000 0.337 96 Y C 1.288 176.968 175.900 -0.368 0.000 0.966 96 Y CA 0.457 58.221 58.100 -0.561 0.000 1.136 96 Y CB 1.516 39.657 38.460 -0.532 0.000 1.170 96 Y HN 0.930 nan 8.280 nan 0.000 0.470 97 G N 0.475 109.166 108.800 -0.182 0.000 2.466 97 G HA2 -0.055 3.918 3.960 0.022 0.000 0.316 97 G HA3 -0.055 3.918 3.960 0.022 0.000 0.316 97 G C -1.769 173.180 174.900 0.082 0.000 1.270 97 G CA -0.982 44.218 45.100 0.166 0.000 0.982 97 G HN 0.493 nan 8.290 nan 0.000 0.506 98 V N 1.485 121.441 119.914 0.069 0.000 2.368 98 V HA 0.469 4.602 4.120 0.022 0.000 0.266 98 V C 1.299 177.318 176.094 -0.125 0.000 1.045 98 V CA 0.539 62.826 62.300 -0.021 0.000 0.899 98 V CB 0.775 32.586 31.823 -0.020 0.000 1.006 98 V HN 1.367 nan 8.190 nan 0.000 0.470 99 T N 1.052 115.460 114.554 -0.243 0.000 4.313 99 T HA 0.339 4.702 4.350 0.022 0.000 0.272 99 T C 0.152 174.275 174.700 -0.963 0.000 1.298 99 T CA -0.172 61.559 62.100 -0.616 0.000 1.124 99 T CB -0.037 68.583 68.868 -0.413 0.000 1.352 99 T HN 0.503 nan 8.240 nan 0.000 1.013 100 S N 0.513 115.768 115.700 -0.742 0.000 2.546 100 S HA 0.831 5.314 4.470 0.022 0.000 0.274 100 S C 0.237 174.750 174.600 -0.145 0.000 1.121 100 S CA 0.403 58.330 58.200 -0.454 0.000 0.887 100 S CB 1.292 64.367 63.200 -0.208 0.000 1.094 100 S HN 1.405 nan 8.310 nan 0.000 0.474 101 G N 1.985 110.812 108.800 0.046 0.000 2.358 101 G HA2 -0.029 3.944 3.960 0.022 0.000 0.198 101 G HA3 -0.029 3.944 3.960 0.022 0.000 0.198 101 G C -0.810 174.291 174.900 0.336 0.000 1.220 101 G CA -0.185 45.030 45.100 0.191 0.000 1.187 101 G HN 0.953 nan 8.290 nan 0.000 0.544 102 T N 4.501 119.234 114.554 0.299 0.000 2.767 102 T HA 0.657 5.020 4.350 0.022 0.000 0.284 102 T C -2.237 172.519 174.700 0.093 0.000 0.973 102 T CA -0.505 61.713 62.100 0.198 0.000 0.996 102 T CB 2.098 71.044 68.868 0.129 0.000 0.927 102 T HN 0.565 nan 8.240 nan 0.000 0.456 103 P HA 0.486 nan 4.420 nan 0.000 0.276 103 P C -1.104 176.106 177.300 -0.150 0.000 1.244 103 P CA -0.538 62.215 63.100 -0.578 0.000 0.801 103 P CB 0.665 31.974 31.700 -0.650 0.000 1.006 104 F N -0.770 119.017 119.950 -0.273 0.000 2.631 104 F HA 0.686 5.223 4.527 0.016 0.000 0.308 104 F C -1.509 174.222 175.800 -0.116 0.000 1.097 104 F CA -1.122 56.797 58.000 -0.136 0.000 0.952 104 F CB 1.556 40.511 39.000 -0.074 0.000 1.307 104 F HN 0.485 nan 8.300 nan 0.000 0.450 105 N N 1.569 120.315 118.700 0.078 0.000 2.446 105 N HA 0.564 5.317 4.740 0.022 0.000 0.272 105 N C -2.539 173.034 175.510 0.106 0.000 1.127 105 N CA -1.044 51.997 53.050 -0.016 0.000 0.896 105 N CB 2.431 40.856 38.487 -0.103 0.000 1.658 105 N HN 0.974 nan 8.380 nan 0.000 0.483 106 L N 1.627 122.925 121.223 0.124 0.000 2.384 106 L HA 0.670 5.023 4.340 0.022 0.000 0.261 106 L C -2.902 174.029 176.870 0.101 0.000 1.024 106 L CA -1.559 53.351 54.840 0.117 0.000 0.899 106 L CB 1.063 43.211 42.059 0.149 0.000 1.243 106 L HN 0.534 nan 8.230 nan 0.000 0.449 107 P HA 0.415 nan 4.420 nan 0.000 0.282 107 P C -0.927 176.424 177.300 0.084 0.000 1.249 107 P CA -0.071 63.074 63.100 0.075 0.000 0.806 107 P CB 1.193 32.923 31.700 0.050 0.000 0.984 108 I N 1.823 122.457 120.570 0.106 0.000 2.389 108 I HA 0.258 4.441 4.170 0.022 0.000 0.288 108 I C 1.318 177.495 176.117 0.100 0.000 0.999 108 I CA -0.294 61.068 61.300 0.103 0.000 1.129 108 I CB 2.178 40.258 38.000 0.133 0.000 1.288 108 I HN 0.422 nan 8.210 nan 0.000 0.444 109 E N 4.104 124.348 120.200 0.073 0.000 2.140 109 E HA 0.021 4.384 4.350 0.022 0.000 0.191 109 E C 0.126 176.765 176.600 0.066 0.000 0.973 109 E CA 0.494 56.934 56.400 0.067 0.000 0.829 109 E CB 0.532 30.260 29.700 0.047 0.000 0.781 109 E HN 0.616 nan 8.360 nan 0.000 0.466 110 N N -0.880 117.851 118.700 0.051 0.000 2.369 110 N HA 0.451 5.204 4.740 0.022 0.000 0.287 110 N C -1.050 174.474 175.510 0.023 0.000 1.067 110 N CA 0.530 53.600 53.050 0.033 0.000 0.888 110 N CB 2.055 40.555 38.487 0.021 0.000 1.616 110 N HN 0.237 nan 8.380 nan 0.000 0.482 111 G N 0.687 109.487 108.800 -0.001 0.000 2.408 111 G HA2 0.121 4.094 3.960 0.022 0.000 0.682 111 G HA3 0.121 4.094 3.960 0.022 0.000 0.682 111 G C -2.065 172.837 174.900 0.003 0.000 1.303 111 G CA -0.755 44.345 45.100 0.001 0.000 0.966 111 G HN 0.568 nan 8.290 nan 0.000 0.560 112 L N -0.551 120.690 121.223 0.030 0.000 2.393 112 L HA 0.647 5.000 4.340 0.022 0.000 0.260 112 L C 0.064 177.003 176.870 0.114 0.000 1.002 112 L CA -1.038 53.845 54.840 0.071 0.000 0.818 112 L CB 2.343 44.432 42.059 0.049 0.000 1.369 112 L HN 0.584 nan 8.230 nan 0.000 0.412 113 I N 2.114 122.781 120.570 0.163 0.000 2.395 113 I HA 0.133 4.316 4.170 0.022 0.000 0.289 113 I C 0.735 176.958 176.117 0.176 0.000 1.023 113 I CA -0.125 61.258 61.300 0.138 0.000 1.350 113 I CB 1.375 39.467 38.000 0.154 0.000 1.409 113 I HN 0.452 nan 8.210 nan 0.000 0.507 114 V N 2.247 122.259 119.914 0.163 0.000 3.276 114 V HA 0.717 4.850 4.120 0.022 0.000 0.319 114 V C 0.203 176.419 176.094 0.202 0.000 1.476 114 V CA 0.043 62.471 62.300 0.214 0.000 1.097 114 V CB -0.002 31.903 31.823 0.136 0.000 0.988 114 V HN 0.854 nan 8.190 nan 0.000 0.473 115 G N -0.246 108.678 108.800 0.208 0.000 2.411 115 G HA2 0.596 4.569 3.960 0.022 0.000 0.295 115 G HA3 0.596 4.569 3.960 0.022 0.000 0.295 115 G C -1.943 173.133 174.900 0.293 0.000 1.542 115 G CA -0.569 44.677 45.100 0.244 0.000 0.814 115 G HN 0.106 nan 8.290 nan 0.000 0.557 116 F N 0.259 120.654 119.950 0.741 0.000 2.599 116 F HA 0.791 5.334 4.527 0.026 0.000 0.311 116 F C 0.311 176.477 175.800 0.609 0.000 1.076 116 F CA -0.656 57.784 58.000 0.733 0.000 0.937 116 F CB 3.090 42.622 39.000 0.888 0.000 1.282 116 F HN 0.722 nan 8.300 nan 0.000 0.460 117 K N 0.692 121.372 120.400 0.466 0.000 2.555 117 K HA 0.963 5.296 4.320 0.022 0.000 0.279 117 K C -0.841 175.371 176.600 -0.646 0.000 0.986 117 K CA -0.997 55.162 56.287 -0.214 0.000 0.880 117 K CB 2.577 35.087 32.500 0.016 0.000 1.474 117 K HN 0.909 nan 8.250 nan 0.000 0.433 118 G N -0.087 107.956 108.800 -1.262 0.000 2.455 118 G HA2 0.337 4.310 3.960 0.022 0.000 0.223 118 G HA3 0.337 4.310 3.960 0.022 0.000 0.223 118 G C -1.664 172.717 174.900 -0.865 0.000 1.226 118 G CA -0.125 44.502 45.100 -0.789 0.000 0.948 118 G HN 0.757 nan 8.290 nan 0.000 0.478 119 S N -0.950 114.325 115.700 -0.707 0.000 2.543 119 S HA 0.713 5.196 4.470 0.022 0.000 0.273 119 S C -1.546 172.925 174.600 -0.214 0.000 1.152 119 S CA -0.608 57.347 58.200 -0.408 0.000 0.910 119 S CB 1.031 63.846 63.200 -0.642 0.000 1.105 119 S HN 0.809 nan 8.310 nan 0.000 0.465 120 I N 3.848 124.371 120.570 -0.079 0.000 2.499 120 I HA 0.541 4.724 4.170 0.022 0.000 0.288 120 I C 0.855 176.687 176.117 -0.475 0.000 1.048 120 I CA -0.679 60.509 61.300 -0.187 0.000 1.062 120 I CB 2.002 39.928 38.000 -0.125 0.000 1.238 120 I HN 0.773 nan 8.210 nan 0.000 0.426 121 G N 3.396 111.859 108.800 -0.562 0.000 3.157 121 G HA2 0.083 4.056 3.960 0.022 0.000 0.206 121 G HA3 0.083 4.056 3.960 0.022 0.000 0.206 121 G C 0.416 174.842 174.900 -0.790 0.000 1.903 121 G CA 0.363 44.891 45.100 -0.953 0.000 0.771 121 G HN 0.419 nan 8.290 nan 0.000 0.750 122 Y N -0.419 119.353 120.300 -0.880 0.000 2.314 122 Y HA 0.197 4.759 4.550 0.021 0.000 0.293 122 Y C 0.863 176.046 175.900 -1.194 0.000 1.129 122 Y CA -0.350 57.069 58.100 -1.135 0.000 1.201 122 Y CB 0.065 37.390 38.460 -1.891 0.000 0.999 122 Y HN 0.184 nan 8.280 nan 0.000 0.541 123 W N -1.627 119.701 121.300 0.048 0.000 3.040 123 W HA 0.371 5.044 4.660 0.021 0.000 0.344 123 W C -0.971 175.502 176.519 -0.078 0.000 1.201 123 W CA -1.787 55.565 57.345 0.011 0.000 1.119 123 W CB 0.682 30.208 29.460 0.111 0.000 1.478 123 W HN -0.453 nan 8.180 nan 0.000 0.586 124 L N 2.786 124.114 121.223 0.175 0.000 2.485 124 L HA 0.074 4.427 4.340 0.022 0.000 0.279 124 L C 1.028 177.956 176.870 0.096 0.000 1.124 124 L CA 1.010 55.886 54.840 0.059 0.000 0.888 124 L CB -0.268 41.801 42.059 0.016 0.000 1.217 124 L HN 0.265 nan 8.230 nan 0.000 0.464 125 D N 4.353 124.749 120.400 -0.007 0.000 2.123 125 D HA -0.066 4.587 4.640 0.022 0.000 0.200 125 D C -0.468 175.919 176.300 0.144 0.000 0.976 125 D CA 1.621 55.654 54.000 0.056 0.000 0.831 125 D CB 0.186 40.977 40.800 -0.015 0.000 0.974 125 D HN 0.599 nan 8.370 nan 0.000 0.469 126 Y N -1.156 119.212 120.300 0.114 0.000 2.662 126 Y HA 0.461 5.023 4.550 0.020 0.000 0.334 126 Y C -1.508 174.491 175.900 0.166 0.000 1.185 126 Y CA -2.050 56.109 58.100 0.098 0.000 1.074 126 Y CB 0.440 38.894 38.460 -0.010 0.000 1.330 126 Y HN -0.143 nan 8.280 nan 0.000 0.458 127 F N -0.725 119.277 119.950 0.087 0.000 2.668 127 F HA 0.937 5.477 4.527 0.022 0.000 0.309 127 F C -1.435 174.389 175.800 0.039 0.000 1.117 127 F CA -1.244 56.772 58.000 0.025 0.000 0.951 127 F CB 1.726 40.735 39.000 0.014 0.000 1.323 127 F HN 0.595 nan 8.300 nan 0.000 0.451 128 S N 1.733 117.395 115.700 -0.064 0.000 2.667 128 S HA 0.838 5.321 4.470 0.022 0.000 0.292 128 S C -1.141 173.459 174.600 0.000 0.000 1.126 128 S CA -0.963 57.104 58.200 -0.221 0.000 0.881 128 S CB 2.025 65.109 63.200 -0.195 0.000 1.132 128 S HN 0.701 nan 8.310 nan 0.000 0.492 129 M N 1.543 121.079 119.600 -0.107 0.000 2.457 129 M HA 0.460 4.953 4.480 0.022 0.000 0.300 129 M C -1.823 174.413 176.300 -0.107 0.000 1.141 129 M CA -0.486 54.772 55.300 -0.070 0.000 0.901 129 M CB 1.757 34.319 32.600 -0.064 0.000 1.687 129 M HN 0.598 nan 8.290 nan 0.000 0.449 130 Y N 2.783 123.026 120.300 -0.096 0.000 2.319 130 Y HA 0.571 5.133 4.550 0.020 0.000 0.328 130 Y C -0.316 175.558 175.900 -0.042 0.000 1.133 130 Y CA -0.106 57.962 58.100 -0.054 0.000 1.265 130 Y CB 0.722 39.161 38.460 -0.035 0.000 1.218 130 Y HN 0.458 nan 8.280 nan 0.000 0.508 131 L N 2.586 123.864 121.223 0.092 0.000 2.381 131 L HA 0.713 5.066 4.340 0.022 0.000 0.268 131 L C -0.305 176.603 176.870 0.063 0.000 0.997 131 L CA -0.640 54.241 54.840 0.067 0.000 0.818 131 L CB 2.168 44.245 42.059 0.030 0.000 1.310 131 L HN 0.612 nan 8.230 nan 0.000 0.416 132 S N 1.566 117.301 115.700 0.058 0.000 2.588 132 S HA 0.699 5.182 4.470 0.022 0.000 0.269 132 S C -0.976 173.639 174.600 0.025 0.000 1.157 132 S CA -0.590 57.634 58.200 0.040 0.000 0.824 132 S CB 1.394 64.621 63.200 0.046 0.000 1.126 132 S HN 0.474 nan 8.310 nan 0.000 0.464 133 L N 0.000 121.231 121.223 0.013 0.000 2.949 133 L HA 0.000 4.353 4.340 0.022 0.000 0.249 133 L CA 0.000 54.840 54.840 -0.000 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