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 1ws5_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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.965 174.900 0.108 0.000 0.946 1 G CA 0.000 45.109 45.100 0.016 0.000 0.502 2 K N 0.612 121.055 120.400 0.071 0.000 2.263 2 K HA 0.670 4.990 4.320 -0.000 0.000 0.272 2 K C 0.303 176.974 176.600 0.119 0.000 1.033 2 K CA -0.248 56.139 56.287 0.166 0.000 0.884 2 K CB 1.085 33.747 32.500 0.269 0.000 1.107 2 K HN 0.781 nan 8.250 nan 0.000 0.460 3 A N 3.979 126.864 122.820 0.109 0.000 2.386 3 A HA 0.487 4.807 4.320 -0.000 0.000 0.248 3 A C -0.568 177.105 177.584 0.149 0.000 1.082 3 A CA -0.331 51.740 52.037 0.056 0.000 0.789 3 A CB -0.072 18.962 19.000 0.057 0.000 1.025 3 A HN 0.728 nan 8.150 nan 0.000 0.490 4 F N -0.687 119.225 119.950 -0.063 0.000 2.626 4 F HA 0.767 5.294 4.527 -0.000 0.000 0.311 4 F C -1.181 174.623 175.800 0.006 0.000 1.088 4 F CA -1.304 56.650 58.000 -0.077 0.000 0.949 4 F CB 1.956 40.685 39.000 -0.451 0.000 1.322 4 F HN 0.391 nan 8.300 nan 0.000 0.461 5 D N 1.730 122.257 120.400 0.211 0.000 2.365 5 D HA 0.209 4.849 4.640 -0.000 0.000 0.235 5 D C -0.424 176.086 176.300 0.351 0.000 1.368 5 D CA -0.218 53.903 54.000 0.203 0.000 1.001 5 D CB 1.165 42.053 40.800 0.146 0.000 1.364 5 D HN 0.598 nan 8.370 nan 0.000 0.577 6 D N 2.040 122.737 120.400 0.495 0.000 2.183 6 D HA 0.180 4.820 4.640 -0.000 0.000 0.203 6 D C 1.365 177.768 176.300 0.172 0.000 0.969 6 D CA 1.614 55.899 54.000 0.475 0.000 0.842 6 D CB 0.060 41.266 40.800 0.677 0.000 0.957 6 D HN 0.757 nan 8.370 nan 0.000 0.484 7 G N -0.090 108.646 108.800 -0.106 0.000 2.627 7 G HA2 0.144 4.104 3.960 -0.000 0.000 0.214 7 G HA3 0.144 4.104 3.960 -0.000 0.000 0.214 7 G C -0.625 173.614 174.900 -1.102 0.000 1.331 7 G CA -0.330 44.387 45.100 -0.639 0.000 0.891 7 G HN 0.515 nan 8.290 nan 0.000 0.539 8 A N -0.759 121.386 122.820 -1.124 0.000 2.324 8 A HA 0.965 5.285 4.320 -0.000 0.000 0.330 8 A C -0.490 176.566 177.584 -0.880 0.000 1.165 8 A CA -0.190 51.358 52.037 -0.815 0.000 0.813 8 A CB 0.915 19.609 19.000 -0.511 0.000 1.197 8 A HN 1.268 nan 8.150 nan 0.000 0.484 9 F N -0.674 119.049 119.950 -0.378 0.000 2.900 9 F HA 0.498 5.025 4.527 -0.000 0.000 0.375 9 F C 1.753 177.488 175.800 -0.109 0.000 1.258 9 F CA 0.324 58.157 58.000 -0.278 0.000 1.094 9 F CB 1.020 39.820 39.000 -0.333 0.000 1.505 9 F HN 0.504 nan 8.300 nan 0.000 0.510 10 T N -2.049 112.616 114.554 0.185 0.000 3.069 10 T HA 0.622 4.972 4.350 -0.000 0.000 0.252 10 T C 0.332 175.153 174.700 0.202 0.000 1.053 10 T CA 0.278 62.465 62.100 0.145 0.000 0.964 10 T CB -0.084 68.861 68.868 0.127 0.000 1.005 10 T HN 0.938 nan 8.240 nan 0.000 0.532 11 G N 0.746 109.675 108.800 0.214 0.000 2.322 11 G HA2 0.475 4.435 3.960 -0.000 0.000 0.295 11 G HA3 0.475 4.435 3.960 -0.000 0.000 0.295 11 G C -2.241 172.733 174.900 0.125 0.000 1.369 11 G CA -0.970 44.264 45.100 0.223 0.000 0.821 11 G HN 0.160 nan 8.290 nan 0.000 0.536 12 I N 0.354 120.973 120.570 0.082 0.000 2.465 12 I HA 0.513 4.683 4.170 -0.000 0.000 0.291 12 I C 0.835 176.849 176.117 -0.172 0.000 1.014 12 I CA -0.637 60.639 61.300 -0.040 0.000 1.093 12 I CB 1.853 39.895 38.000 0.071 0.000 1.267 12 I HN 0.751 nan 8.210 nan 0.000 0.431 13 R N 2.408 122.723 120.500 -0.308 0.000 2.164 13 R HA 0.251 4.591 4.340 -0.000 0.000 0.198 13 R C 0.207 176.382 176.300 -0.210 0.000 1.028 13 R CA 0.272 56.215 56.100 -0.262 0.000 1.083 13 R CB 1.025 31.129 30.300 -0.327 0.000 1.026 13 R HN 0.667 nan 8.270 nan 0.000 0.514 14 E N 0.370 120.390 120.200 -0.300 0.000 2.372 14 E HA 0.349 4.699 4.350 -0.000 0.000 0.279 14 E C -1.586 174.747 176.600 -0.444 0.000 0.946 14 E CA -0.489 55.716 56.400 -0.326 0.000 0.769 14 E CB 1.889 31.427 29.700 -0.271 0.000 1.230 14 E HN -0.040 nan 8.360 nan 0.000 0.442 15 I N 3.135 123.412 120.570 -0.488 0.000 2.466 15 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 15 I C -0.792 175.005 176.117 -0.534 0.000 1.026 15 I CA -0.922 60.003 61.300 -0.624 0.000 1.078 15 I CB 1.808 39.348 38.000 -0.766 0.000 1.249 15 I HN 0.324 nan 8.210 nan 0.000 0.429 16 N N 7.563 125.923 118.700 -0.566 0.000 2.407 16 N HA 0.664 5.404 4.740 -0.000 0.000 0.277 16 N C -1.239 174.020 175.510 -0.418 0.000 0.995 16 N CA -0.471 52.328 53.050 -0.419 0.000 0.903 16 N CB 2.512 40.789 38.487 -0.348 0.000 1.218 16 N HN 0.373 nan 8.380 nan 0.000 0.487 17 L N -0.715 120.346 121.223 -0.271 0.000 2.409 17 L HA 0.838 5.178 4.340 -0.000 0.000 0.255 17 L C -0.102 176.727 176.870 -0.068 0.000 1.027 17 L CA -0.952 53.809 54.840 -0.131 0.000 0.834 17 L CB 1.502 43.585 42.059 0.039 0.000 1.426 17 L HN 0.427 nan 8.230 nan 0.000 0.411 18 S N -0.445 115.237 115.700 -0.029 0.000 2.599 18 S HA 0.940 5.410 4.470 -0.000 0.000 0.287 18 S C -1.093 173.592 174.600 0.141 0.000 1.105 18 S CA -0.440 57.771 58.200 0.018 0.000 0.899 18 S CB 1.677 64.840 63.200 -0.061 0.000 1.100 18 S HN 1.370 nan 8.310 nan 0.000 0.482 19 Y N -0.741 119.660 120.300 0.170 0.000 2.689 19 Y HA 0.764 5.314 4.550 -0.000 0.000 0.333 19 Y C -1.387 174.786 175.900 0.455 0.000 1.190 19 Y CA -1.173 57.108 58.100 0.300 0.000 1.063 19 Y CB 1.135 39.719 38.460 0.206 0.000 1.294 19 Y HN 0.740 nan 8.280 nan 0.000 0.466 20 N N 1.146 120.128 118.700 0.469 0.000 2.480 20 N HA 0.217 4.957 4.740 -0.000 0.000 0.289 20 N C -0.654 175.016 175.510 0.268 0.000 1.073 20 N CA -0.566 52.611 53.050 0.213 0.000 0.885 20 N CB 1.971 40.540 38.487 0.137 0.000 1.421 20 N HN 0.883 nan 8.380 nan 0.000 0.503 21 K N 1.180 121.726 120.400 0.243 0.000 2.589 21 K HA -0.067 4.252 4.320 -0.000 0.000 0.195 21 K C 0.419 177.078 176.600 0.098 0.000 1.040 21 K CA 0.994 57.407 56.287 0.210 0.000 0.950 21 K CB 0.426 33.035 32.500 0.182 0.000 0.781 21 K HN 0.591 nan 8.250 nan 0.000 0.486 22 E N -0.686 119.558 120.200 0.072 0.000 2.490 22 E HA -0.011 4.339 4.350 -0.000 0.000 0.209 22 E C 1.107 177.700 176.600 -0.011 0.000 0.971 22 E CA 0.663 57.079 56.400 0.026 0.000 0.988 22 E CB 0.932 30.645 29.700 0.023 0.000 1.029 22 E HN 0.376 nan 8.360 nan 0.000 0.496 23 T N -1.732 112.818 114.554 -0.007 0.000 2.964 23 T HA 0.690 5.040 4.350 -0.000 0.000 0.161 23 T C 0.553 175.125 174.700 -0.214 0.000 0.859 23 T CA 0.233 62.219 62.100 -0.191 0.000 1.015 23 T CB 0.606 69.374 68.868 -0.168 0.000 2.138 23 T HN 0.058 nan 8.240 nan 0.000 0.367 24 A N -0.166 122.579 122.820 -0.125 0.000 2.594 24 A HA 0.735 5.055 4.320 -0.000 0.000 0.307 24 A C -1.407 176.362 177.584 0.307 0.000 1.203 24 A CA -1.004 51.047 52.037 0.023 0.000 0.644 24 A CB -0.026 18.884 19.000 -0.150 0.000 1.349 24 A HN 0.638 nan 8.150 nan 0.000 0.510 25 I N 1.032 121.743 120.570 0.234 0.000 2.529 25 I HA 0.362 4.532 4.170 -0.000 0.000 0.284 25 I C 1.372 177.507 176.117 0.030 0.000 1.082 25 I CA 0.722 62.126 61.300 0.173 0.000 1.406 25 I CB 1.343 39.405 38.000 0.102 0.000 1.405 25 I HN 0.831 nan 8.210 nan 0.000 0.548 26 G N 5.062 113.608 108.800 -0.424 0.000 2.571 26 G HA2 0.076 4.035 3.960 -0.000 0.000 0.225 26 G HA3 0.076 4.035 3.960 -0.000 0.000 0.225 26 G C 0.067 174.646 174.900 -0.534 0.000 1.731 26 G CA -0.118 44.363 45.100 -1.032 0.000 0.858 26 G HN 0.547 nan 8.290 nan 0.000 0.611 27 D N -0.182 119.932 120.400 -0.478 0.000 2.283 27 D HA 0.489 5.129 4.640 -0.000 0.000 0.248 27 D C -1.537 174.725 176.300 -0.063 0.000 1.072 27 D CA 0.198 54.060 54.000 -0.229 0.000 0.929 27 D CB 2.374 43.048 40.800 -0.210 0.000 1.182 27 D HN 0.035 nan 8.370 nan 0.000 0.433 28 F N 1.149 120.950 119.950 -0.247 0.000 2.588 28 F HA 0.192 4.719 4.527 -0.000 0.000 0.318 28 F C -1.217 174.431 175.800 -0.254 0.000 1.155 28 F CA -0.478 57.375 58.000 -0.246 0.000 0.967 28 F CB 1.686 40.543 39.000 -0.239 0.000 1.236 28 F HN 0.037 nan 8.300 nan 0.000 0.455 29 Q N 5.231 124.558 119.800 -0.787 0.000 2.340 29 Q HA 0.652 4.992 4.340 -0.000 0.000 0.276 29 Q C -2.248 173.282 176.000 -0.783 0.000 1.048 29 Q CA -0.588 54.840 55.803 -0.624 0.000 0.832 29 Q CB 2.855 31.325 28.738 -0.446 0.000 1.373 29 Q HN 0.572 nan 8.270 nan 0.000 0.409 30 V N 2.286 121.824 119.914 -0.627 0.000 2.735 30 V HA 0.541 4.661 4.120 -0.000 0.000 0.310 30 V C -0.438 175.253 176.094 -0.671 0.000 1.061 30 V CA -0.802 61.046 62.300 -0.753 0.000 0.913 30 V CB 2.222 33.476 31.823 -0.948 0.000 1.005 30 V HN 0.585 nan 8.190 nan 0.000 0.428 31 V N 4.684 124.232 119.914 -0.611 0.000 2.328 31 V HA 0.438 4.557 4.120 -0.000 0.000 0.278 31 V C -0.687 175.107 176.094 -0.500 0.000 1.021 31 V CA -0.510 61.531 62.300 -0.432 0.000 0.838 31 V CB 0.626 32.261 31.823 -0.313 0.000 0.999 31 V HN 0.722 nan 8.190 nan 0.000 0.447 32 Y N 2.077 122.187 120.300 -0.316 0.000 2.408 32 Y HA 0.474 5.024 4.550 -0.000 0.000 0.324 32 Y C 0.450 176.173 175.900 -0.296 0.000 1.302 32 Y CA -0.724 57.157 58.100 -0.365 0.000 1.384 32 Y CB 0.855 38.857 38.460 -0.763 0.000 1.367 32 Y HN 0.617 nan 8.280 nan 0.000 0.525 33 D N 0.606 120.941 120.400 -0.107 0.000 2.168 33 D HA 0.393 5.033 4.640 -0.000 0.000 0.246 33 D C -1.714 174.627 176.300 0.069 0.000 1.050 33 D CA -0.437 53.452 54.000 -0.185 0.000 0.857 33 D CB 1.073 41.551 40.800 -0.537 0.000 1.169 33 D HN 0.341 nan 8.370 nan 0.000 0.453 34 L N 3.937 125.227 121.223 0.112 0.000 2.417 34 L HA 0.445 4.785 4.340 -0.000 0.000 0.259 34 L C -0.708 176.228 176.870 0.111 0.000 1.023 34 L CA -0.269 54.664 54.840 0.154 0.000 0.901 34 L CB -0.214 41.962 42.059 0.195 0.000 1.227 34 L HN 0.707 nan 8.230 nan 0.000 0.454 35 N N 3.742 122.504 118.700 0.104 0.000 2.740 35 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 35 N C 0.940 176.518 175.510 0.112 0.000 1.062 35 N CA 0.831 53.938 53.050 0.096 0.000 0.704 35 N CB -1.058 37.466 38.487 0.063 0.000 0.968 35 N HN 1.151 nan 8.380 nan 0.000 0.547 36 G N -2.435 106.458 108.800 0.154 0.000 2.213 36 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.236 36 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.236 36 G C 0.012 174.990 174.900 0.130 0.000 0.991 36 G CA 0.289 45.493 45.100 0.173 0.000 0.629 36 G HN 0.497 nan 8.290 nan 0.000 0.517 37 S N 1.586 117.343 115.700 0.095 0.000 2.532 37 S HA 0.697 5.167 4.470 -0.000 0.000 0.301 37 S C -2.730 171.899 174.600 0.049 0.000 1.083 37 S CA -1.098 57.145 58.200 0.071 0.000 1.025 37 S CB 2.702 65.948 63.200 0.077 0.000 1.056 37 S HN 0.128 nan 8.310 nan 0.000 0.494 38 P HA 0.220 nan 4.420 nan 0.000 0.271 38 P C -1.445 175.880 177.300 0.041 0.000 1.216 38 P CA -0.045 63.039 63.100 -0.027 0.000 0.776 38 P CB 0.187 31.849 31.700 -0.063 0.000 0.881 39 Y N 2.962 123.206 120.300 -0.095 0.000 2.327 39 Y HA 0.364 4.914 4.550 -0.000 0.000 0.325 39 Y C -0.972 174.857 175.900 -0.118 0.000 0.999 39 Y CA -0.966 57.095 58.100 -0.065 0.000 1.195 39 Y CB 1.203 39.655 38.460 -0.014 0.000 1.132 39 Y HN 0.013 nan 8.280 nan 0.000 0.455 40 V N 6.912 126.570 119.914 -0.427 0.000 2.387 40 V HA 0.334 4.454 4.120 -0.000 0.000 0.260 40 V C 0.973 176.910 176.094 -0.261 0.000 1.054 40 V CA 0.168 62.281 62.300 -0.312 0.000 0.967 40 V CB 0.224 31.873 31.823 -0.290 0.000 1.036 40 V HN 0.968 nan 8.190 nan 0.000 0.481 41 G N 4.130 112.899 108.800 -0.052 0.000 2.569 41 G HA2 0.290 4.250 3.960 -0.000 0.000 0.249 41 G HA3 0.290 4.250 3.960 -0.000 0.000 0.249 41 G C -0.111 174.735 174.900 -0.090 0.000 1.216 41 G CA -0.467 44.700 45.100 0.111 0.000 0.845 41 G HN 0.703 nan 8.290 nan 0.000 0.568 42 Q N -0.228 119.525 119.800 -0.078 0.000 2.395 42 Q HA -0.005 4.335 4.340 -0.000 0.000 0.271 42 Q C 0.021 175.661 176.000 -0.600 0.000 1.026 42 Q CA -0.083 55.561 55.803 -0.266 0.000 0.900 42 Q CB 0.545 29.180 28.738 -0.171 0.000 1.266 42 Q HN 0.540 nan 8.270 nan 0.000 0.430 43 N N 1.581 120.003 118.700 -0.464 0.000 2.422 43 N HA 0.010 4.750 4.740 -0.000 0.000 0.264 43 N C -1.366 173.842 175.510 -0.503 0.000 1.063 43 N CA -0.054 52.718 53.050 -0.462 0.000 0.959 43 N CB 0.561 38.887 38.487 -0.269 0.000 1.087 43 N HN 0.391 nan 8.380 nan 0.000 0.483 44 H N 3.306 122.230 119.070 -0.244 0.000 2.690 44 H HA 0.276 4.832 4.556 -0.000 0.000 0.289 44 H C -0.186 175.012 175.328 -0.217 0.000 1.089 44 H CA -0.255 55.625 56.048 -0.281 0.000 1.299 44 H CB 0.457 29.836 29.762 -0.640 0.000 1.405 44 H HN 0.402 nan 8.280 nan 0.000 0.463 45 K N 1.289 121.652 120.400 -0.063 0.000 2.156 45 K HA 0.319 4.639 4.320 -0.000 0.000 0.250 45 K C 0.502 177.039 176.600 -0.104 0.000 0.955 45 K CA -0.767 55.469 56.287 -0.084 0.000 0.855 45 K CB 2.199 34.674 32.500 -0.042 0.000 1.101 45 K HN 0.358 nan 8.250 nan 0.000 0.434 46 S N 0.674 116.279 115.700 -0.159 0.000 2.593 46 S HA 0.103 4.573 4.470 -0.000 0.000 0.269 46 S C 0.644 175.233 174.600 -0.019 0.000 1.334 46 S CA -0.493 57.579 58.200 -0.212 0.000 1.015 46 S CB 0.190 63.269 63.200 -0.202 0.000 0.912 46 S HN 0.456 nan 8.310 nan 0.000 0.541 47 F N 2.167 122.048 119.950 -0.115 0.000 2.604 47 F HA 0.244 4.771 4.527 0.000 0.000 0.298 47 F C 0.960 176.608 175.800 -0.253 0.000 1.131 47 F CA -0.256 57.665 58.000 -0.132 0.000 1.457 47 F CB -1.006 37.966 39.000 -0.046 0.000 1.095 47 F HN 0.510 nan 8.300 nan 0.000 0.574 48 I N -3.194 117.284 120.570 -0.155 0.000 3.264 48 I HA 0.730 4.900 4.170 -0.000 0.000 0.309 48 I C 0.161 176.267 176.117 -0.018 0.000 1.099 48 I CA -0.857 60.301 61.300 -0.236 0.000 0.989 48 I CB 1.954 39.601 38.000 -0.588 0.000 1.250 48 I HN -0.143 nan 8.210 nan 0.000 0.478 49 T N -2.522 111.966 114.554 -0.109 0.000 2.762 49 T HA 0.737 5.087 4.350 -0.000 0.000 0.272 49 T C 0.576 175.092 174.700 -0.306 0.000 0.982 49 T CA -0.323 61.739 62.100 -0.064 0.000 1.013 49 T CB 1.097 69.938 68.868 -0.046 0.000 1.309 49 T HN 1.877 nan 8.240 nan 0.000 0.572 50 G N -0.260 108.401 108.800 -0.231 0.000 2.148 50 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.203 50 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.203 50 G C -0.272 174.405 174.900 -0.371 0.000 0.993 50 G CA -0.437 44.481 45.100 -0.304 0.000 0.661 50 G HN 0.651 nan 8.290 nan 0.000 0.518 51 F N 1.238 121.146 119.950 -0.070 0.000 2.378 51 F HA 0.630 5.157 4.527 -0.000 0.000 0.325 51 F C 1.085 176.774 175.800 -0.186 0.000 1.097 51 F CA -0.249 57.684 58.000 -0.111 0.000 1.079 51 F CB 1.391 40.354 39.000 -0.062 0.000 1.240 51 F HN -0.084 nan 8.300 nan 0.000 0.519 52 T N 3.845 118.311 114.554 -0.146 0.000 2.744 52 T HA 0.325 4.675 4.350 -0.000 0.000 0.291 52 T C -2.538 172.058 174.700 -0.173 0.000 0.957 52 T CA -1.350 60.591 62.100 -0.265 0.000 1.002 52 T CB 0.987 69.519 68.868 -0.561 0.000 0.919 52 T HN 0.146 nan 8.240 nan 0.000 0.468 53 P HA 0.415 nan 4.420 nan 0.000 0.275 53 P C -1.091 176.183 177.300 -0.044 0.000 1.228 53 P CA -0.452 62.615 63.100 -0.055 0.000 0.786 53 P CB 0.742 32.408 31.700 -0.057 0.000 0.927 54 V N 2.555 122.414 119.914 -0.092 0.000 2.808 54 V HA 0.448 4.568 4.120 -0.000 0.000 0.308 54 V C -0.343 175.628 176.094 -0.205 0.000 1.099 54 V CA -0.625 61.577 62.300 -0.164 0.000 0.920 54 V CB 2.190 33.774 31.823 -0.398 0.000 1.014 54 V HN 0.424 nan 8.190 nan 0.000 0.425 55 K N 4.505 124.807 120.400 -0.164 0.000 2.413 55 K HA 0.679 4.999 4.320 -0.000 0.000 0.257 55 K C -1.510 174.991 176.600 -0.164 0.000 0.946 55 K CA -0.598 55.582 56.287 -0.178 0.000 0.823 55 K CB 1.503 33.924 32.500 -0.131 0.000 1.109 55 K HN 0.700 nan 8.250 nan 0.000 0.427 56 I N 3.551 123.963 120.570 -0.263 0.000 2.371 56 I HA 0.144 4.314 4.170 -0.000 0.000 0.282 56 I C -0.534 175.381 176.117 -0.336 0.000 1.031 56 I CA -0.548 60.546 61.300 -0.344 0.000 1.180 56 I CB 1.749 39.423 38.000 -0.543 0.000 1.336 56 I HN 0.476 nan 8.210 nan 0.000 0.467 57 S N 7.404 122.981 115.700 -0.206 0.000 2.410 57 S HA 0.507 4.977 4.470 -0.000 0.000 0.304 57 S C -0.010 174.531 174.600 -0.098 0.000 1.095 57 S CA -0.590 57.526 58.200 -0.140 0.000 1.089 57 S CB 0.517 63.677 63.200 -0.066 0.000 0.968 57 S HN 0.371 nan 8.310 nan 0.000 0.480 58 L N 2.340 123.502 121.223 -0.103 0.000 2.375 58 L HA 0.347 4.687 4.340 -0.000 0.000 0.271 58 L C 0.589 177.510 176.870 0.084 0.000 1.107 58 L CA -0.722 54.114 54.840 -0.006 0.000 0.806 58 L CB 0.518 42.581 42.059 0.007 0.000 1.146 58 L HN 0.452 nan 8.230 nan 0.000 0.447 59 D N 2.220 122.685 120.400 0.108 0.000 2.688 59 D HA 0.046 4.686 4.640 -0.000 0.000 0.228 59 D C -0.262 176.123 176.300 0.141 0.000 1.116 59 D CA -0.277 53.788 54.000 0.108 0.000 1.023 59 D CB -0.381 40.465 40.800 0.076 0.000 1.100 59 D HN 0.168 nan 8.370 nan 0.000 0.487 60 F N 2.805 122.778 119.950 0.038 0.000 2.572 60 F HA 0.219 4.746 4.527 -0.000 0.000 0.370 60 F C -1.143 174.691 175.800 0.058 0.000 1.103 60 F CA -1.447 56.588 58.000 0.059 0.000 1.286 60 F CB 0.978 40.003 39.000 0.041 0.000 1.105 60 F HN 0.218 nan 8.300 nan 0.000 0.583 61 P HA 0.048 nan 4.420 nan 0.000 0.275 61 P C 0.802 177.962 177.300 -0.233 0.000 1.310 61 P CA 0.575 63.081 63.100 -0.990 0.000 0.904 61 P CB 0.193 31.094 31.700 -1.332 0.000 1.381 62 S N -0.539 115.105 115.700 -0.093 0.000 2.423 62 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 62 S C 0.910 175.555 174.600 0.074 0.000 1.014 62 S CA 0.323 58.536 58.200 0.022 0.000 0.965 62 S CB -0.537 62.665 63.200 0.003 0.000 0.785 62 S HN 0.329 nan 8.310 nan 0.000 0.495 63 E N 0.320 120.562 120.200 0.071 0.000 2.166 63 E HA 0.504 4.854 4.350 -0.000 0.000 0.275 63 E C -1.343 175.347 176.600 0.151 0.000 0.941 63 E CA -1.093 55.320 56.400 0.022 0.000 0.784 63 E CB 0.897 30.632 29.700 0.059 0.000 1.115 63 E HN 0.557 nan 8.360 nan 0.000 0.399 64 Y N 1.968 122.344 120.300 0.127 0.000 2.571 64 Y HA 0.440 4.990 4.550 -0.000 0.000 0.341 64 Y C -0.880 175.119 175.900 0.166 0.000 1.076 64 Y CA -1.610 56.582 58.100 0.153 0.000 1.029 64 Y CB 0.469 39.014 38.460 0.143 0.000 1.308 64 Y HN 0.228 nan 8.280 nan 0.000 0.461 65 I N 3.688 124.481 120.570 0.371 0.000 2.598 65 I HA 0.056 4.226 4.170 -0.000 0.000 0.284 65 I C 0.565 176.902 176.117 0.366 0.000 1.140 65 I CA 0.509 62.011 61.300 0.337 0.000 1.420 65 I CB 0.611 38.842 38.000 0.386 0.000 1.387 65 I HN 0.982 nan 8.210 nan 0.000 0.553 66 M N 3.922 123.681 119.600 0.265 0.000 2.491 66 M HA 0.182 4.662 4.480 -0.000 0.000 0.259 66 M C 0.358 176.776 176.300 0.197 0.000 1.163 66 M CA 0.420 55.864 55.300 0.239 0.000 1.109 66 M CB 0.807 33.503 32.600 0.159 0.000 1.353 66 M HN 0.621 nan 8.290 nan 0.000 0.500 67 E N 0.453 120.775 120.200 0.203 0.000 2.354 67 E HA 0.432 4.782 4.350 -0.000 0.000 0.283 67 E C -1.826 174.884 176.600 0.184 0.000 0.938 67 E CA -0.498 56.002 56.400 0.165 0.000 0.777 67 E CB 2.598 32.357 29.700 0.097 0.000 1.222 67 E HN -0.124 nan 8.360 nan 0.000 0.423 68 V N 3.121 123.140 119.914 0.175 0.000 2.540 68 V HA 0.666 4.785 4.120 -0.000 0.000 0.302 68 V C -0.351 175.745 176.094 0.003 0.000 1.035 68 V CA -0.308 62.068 62.300 0.126 0.000 0.873 68 V CB 1.510 33.539 31.823 0.344 0.000 0.992 68 V HN 0.777 nan 8.190 nan 0.000 0.428 69 S N 2.633 118.193 115.700 -0.234 0.000 2.651 69 S HA 1.039 5.509 4.470 -0.000 0.000 0.279 69 S C -0.320 173.795 174.600 -0.809 0.000 1.148 69 S CA -0.094 57.772 58.200 -0.557 0.000 0.837 69 S CB 2.372 65.343 63.200 -0.382 0.000 1.138 69 S HN 1.590 nan 8.310 nan 0.000 0.478 70 G N -0.477 107.565 108.800 -1.264 0.000 2.335 70 G HA2 0.497 4.457 3.960 -0.000 0.000 0.291 70 G HA3 0.497 4.457 3.960 -0.000 0.000 0.291 70 G C -2.554 171.973 174.900 -0.621 0.000 1.261 70 G CA -0.681 43.989 45.100 -0.717 0.000 0.871 70 G HN 0.720 nan 8.290 nan 0.000 0.491 71 Y N -0.128 120.164 120.300 -0.014 0.000 2.524 71 Y HA 0.665 5.215 4.550 -0.000 0.000 0.347 71 Y C 0.462 176.526 175.900 0.274 0.000 1.005 71 Y CA -0.212 57.970 58.100 0.137 0.000 1.025 71 Y CB 2.888 41.370 38.460 0.037 0.000 1.275 71 Y HN 0.784 nan 8.280 nan 0.000 0.460 72 T N -0.708 114.088 114.554 0.403 0.000 2.924 72 T HA 0.977 5.327 4.350 -0.000 0.000 0.291 72 T C -0.151 174.671 174.700 0.203 0.000 1.045 72 T CA -0.511 61.754 62.100 0.274 0.000 1.015 72 T CB 2.082 71.072 68.868 0.205 0.000 1.103 72 T HN 1.094 nan 8.240 nan 0.000 0.496 73 G N 0.845 109.730 108.800 0.141 0.000 2.342 73 G HA2 0.452 4.412 3.960 -0.000 0.000 0.297 73 G HA3 0.452 4.412 3.960 -0.000 0.000 0.297 73 G C -1.962 172.978 174.900 0.066 0.000 1.313 73 G CA -1.138 44.019 45.100 0.096 0.000 0.830 73 G HN 0.785 nan 8.290 nan 0.000 0.506 74 N N -0.953 117.771 118.700 0.041 0.000 2.455 74 N HA 0.602 5.342 4.740 -0.000 0.000 0.280 74 N C -0.673 174.829 175.510 -0.012 0.000 1.055 74 N CA -0.163 52.907 53.050 0.033 0.000 0.961 74 N CB 2.066 40.567 38.487 0.025 0.000 1.121 74 N HN 0.358 nan 8.380 nan 0.000 0.476 75 V N 1.415 121.321 119.914 -0.015 0.000 2.524 75 V HA 0.330 4.450 4.120 -0.000 0.000 0.297 75 V C 0.338 176.469 176.094 0.061 0.000 1.035 75 V CA -0.803 61.422 62.300 -0.126 0.000 0.867 75 V CB 1.385 32.903 31.823 -0.508 0.000 1.004 75 V HN 0.892 nan 8.190 nan 0.000 0.426 76 S N 3.988 119.740 115.700 0.088 0.000 3.587 76 S HA -0.197 4.273 4.470 -0.000 0.000 0.337 76 S C 1.432 176.062 174.600 0.050 0.000 1.119 76 S CA 1.526 59.838 58.200 0.187 0.000 0.976 76 S CB -1.199 62.276 63.200 0.459 0.000 0.922 76 S HN 2.793 nan 8.310 nan 0.000 0.503 77 G N -1.396 107.385 108.800 -0.032 0.000 2.179 77 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 77 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 77 G C -0.171 174.573 174.900 -0.259 0.000 0.977 77 G CA 0.494 45.485 45.100 -0.181 0.000 0.641 77 G HN 0.945 nan 8.290 nan 0.000 0.533 78 Y N -0.687 119.670 120.300 0.094 0.000 2.446 78 Y HA 0.599 5.149 4.550 -0.000 0.000 0.338 78 Y C 0.547 176.504 175.900 0.095 0.000 1.055 78 Y CA -1.135 57.036 58.100 0.118 0.000 1.101 78 Y CB 2.089 40.670 38.460 0.202 0.000 1.221 78 Y HN 0.043 nan 8.280 nan 0.000 0.460 79 V N 4.823 124.890 119.914 0.256 0.000 2.385 79 V HA 0.503 4.623 4.120 -0.000 0.000 0.269 79 V C -0.080 176.139 176.094 0.208 0.000 1.043 79 V CA -0.456 61.950 62.300 0.177 0.000 0.906 79 V CB 0.389 32.290 31.823 0.130 0.000 0.995 79 V HN 0.641 nan 8.190 nan 0.000 0.467 80 V N 3.272 123.292 119.914 0.177 0.000 3.167 80 V HA 0.689 4.809 4.120 -0.000 0.000 0.310 80 V C -0.464 175.731 176.094 0.170 0.000 1.207 80 V CA -0.974 61.438 62.300 0.187 0.000 1.059 80 V CB 2.182 34.127 31.823 0.204 0.000 1.079 80 V HN 0.321 nan 8.190 nan 0.000 0.446 81 V N 2.183 122.208 119.914 0.185 0.000 2.408 81 V HA 0.426 4.546 4.120 -0.000 0.000 0.267 81 V C 1.266 177.459 176.094 0.166 0.000 1.047 81 V CA -0.116 62.313 62.300 0.215 0.000 0.937 81 V CB 0.352 32.301 31.823 0.211 0.000 0.999 81 V HN 0.914 nan 8.190 nan 0.000 0.472 82 R N 2.302 122.906 120.500 0.173 0.000 2.189 82 R HA 0.214 4.554 4.340 -0.000 0.000 0.203 82 R C 0.710 177.083 176.300 0.120 0.000 1.012 82 R CA 0.355 56.520 56.100 0.109 0.000 1.015 82 R CB 0.514 30.853 30.300 0.066 0.000 0.938 82 R HN 0.592 nan 8.270 nan 0.000 0.472 83 S N -0.043 115.755 115.700 0.163 0.000 2.556 83 S HA 0.598 5.068 4.470 -0.000 0.000 0.271 83 S C -1.629 173.016 174.600 0.076 0.000 1.135 83 S CA -0.720 57.544 58.200 0.107 0.000 0.858 83 S CB 1.305 64.562 63.200 0.096 0.000 1.114 83 S HN 0.053 nan 8.310 nan 0.000 0.468 84 L N 2.264 123.484 121.223 -0.005 0.000 2.422 84 L HA 0.666 5.006 4.340 -0.000 0.000 0.264 84 L C -0.926 175.809 176.870 -0.225 0.000 0.984 84 L CA -0.562 54.188 54.840 -0.149 0.000 0.819 84 L CB 2.772 44.730 42.059 -0.168 0.000 1.330 84 L HN 0.654 nan 8.230 nan 0.000 0.410 85 T N 1.675 115.985 114.554 -0.406 0.000 2.921 85 T HA 0.598 4.948 4.350 -0.000 0.000 0.297 85 T C -1.147 173.328 174.700 -0.376 0.000 1.013 85 T CA -0.385 61.535 62.100 -0.300 0.000 0.990 85 T CB 1.128 69.868 68.868 -0.213 0.000 1.023 85 T HN 0.111 nan 8.240 nan 0.000 0.447 86 F N 2.414 122.462 119.950 0.163 0.000 2.449 86 F HA 0.539 5.066 4.527 -0.000 0.000 0.342 86 F C 0.398 176.348 175.800 0.248 0.000 1.127 86 F CA -0.955 57.178 58.000 0.222 0.000 0.975 86 F CB 1.627 40.769 39.000 0.237 0.000 1.146 86 F HN 0.226 nan 8.300 nan 0.000 0.444 87 K N 2.874 123.473 120.400 0.331 0.000 2.307 87 K HA 0.546 4.866 4.320 -0.000 0.000 0.263 87 K C -0.209 176.530 176.600 0.231 0.000 0.973 87 K CA -0.377 56.049 56.287 0.231 0.000 0.846 87 K CB 1.184 33.752 32.500 0.115 0.000 1.100 87 K HN 0.795 nan 8.250 nan 0.000 0.438 88 T N -0.263 114.418 114.554 0.211 0.000 2.889 88 T HA 0.188 4.538 4.350 -0.000 0.000 0.278 88 T C 1.061 175.746 174.700 -0.024 0.000 0.995 88 T CA -0.731 61.434 62.100 0.108 0.000 0.966 88 T CB 0.769 69.738 68.868 0.167 0.000 1.237 88 T HN 0.656 nan 8.240 nan 0.000 0.591 89 N N -0.142 118.436 118.700 -0.203 0.000 2.521 89 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 89 N C 0.870 176.314 175.510 -0.110 0.000 1.146 89 N CA 0.341 53.264 53.050 -0.211 0.000 0.893 89 N CB -0.100 38.125 38.487 -0.436 0.000 0.975 89 N HN 0.662 nan 8.380 nan 0.000 0.451 90 K N -0.906 119.459 120.400 -0.059 0.000 2.462 90 K HA 0.217 4.537 4.320 -0.000 0.000 0.201 90 K C 0.281 176.860 176.600 -0.036 0.000 1.268 90 K CA 0.082 56.352 56.287 -0.029 0.000 0.933 90 K CB 1.254 33.753 32.500 -0.002 0.000 1.162 90 K HN 0.048 nan 8.250 nan 0.000 0.527 91 K N 0.374 120.755 120.400 -0.033 0.000 2.578 91 K HA 0.253 4.573 4.320 -0.000 0.000 0.287 91 K C -1.639 174.859 176.600 -0.172 0.000 1.010 91 K CA -0.459 55.727 56.287 -0.168 0.000 0.889 91 K CB 2.387 34.675 32.500 -0.354 0.000 1.514 91 K HN -0.214 nan 8.250 nan 0.000 0.424 92 T N 1.986 116.378 114.554 -0.269 0.000 2.786 92 T HA 0.435 4.785 4.350 -0.000 0.000 0.283 92 T C -1.513 173.031 174.700 -0.259 0.000 0.992 92 T CA -0.318 61.700 62.100 -0.135 0.000 0.954 92 T CB 0.169 68.984 68.868 -0.089 0.000 0.934 92 T HN 0.287 nan 8.240 nan 0.000 0.440 93 Y N 2.087 122.434 120.300 0.079 0.000 2.369 93 Y HA 0.625 5.175 4.550 -0.000 0.000 0.337 93 Y C 0.997 176.787 175.900 -0.183 0.000 0.961 93 Y CA -0.152 58.011 58.100 0.104 0.000 1.186 93 Y CB 1.315 39.979 38.460 0.341 0.000 1.139 93 Y HN 1.071 nan 8.280 nan 0.000 0.494 94 G N 3.478 111.945 108.800 -0.554 0.000 2.362 94 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.517 94 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.517 94 G C -3.020 171.580 174.900 -0.500 0.000 1.256 94 G CA -1.387 43.068 45.100 -1.076 0.000 1.027 94 G HN 0.473 nan 8.290 nan 0.000 0.491 95 P HA 0.477 nan 4.420 nan 0.000 0.271 95 P C -1.492 175.467 177.300 -0.568 0.000 1.218 95 P CA 0.120 62.971 63.100 -0.414 0.000 0.780 95 P CB 0.437 32.017 31.700 -0.200 0.000 0.901 96 Y N 0.778 120.940 120.300 -0.231 0.000 2.328 96 Y HA 0.562 5.112 4.550 -0.000 0.000 0.333 96 Y C 1.240 176.831 175.900 -0.516 0.000 0.958 96 Y CA 0.383 58.154 58.100 -0.548 0.000 1.167 96 Y CB 1.461 39.692 38.460 -0.381 0.000 1.151 96 Y HN 0.938 nan 8.280 nan 0.000 0.470 97 G N 0.426 108.918 108.800 -0.514 0.000 2.466 97 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.316 97 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.316 97 G C -1.714 173.175 174.900 -0.020 0.000 1.270 97 G CA -0.967 44.106 45.100 -0.045 0.000 0.982 97 G HN 0.478 nan 8.290 nan 0.000 0.506 98 V N 1.200 121.122 119.914 0.013 0.000 2.408 98 V HA 0.467 4.587 4.120 -0.000 0.000 0.267 98 V C 1.429 177.405 176.094 -0.196 0.000 1.047 98 V CA 0.607 62.867 62.300 -0.067 0.000 0.937 98 V CB 0.849 32.642 31.823 -0.051 0.000 0.999 98 V HN 1.416 nan 8.190 nan 0.000 0.472 99 T N 0.813 115.171 114.554 -0.325 0.000 4.058 99 T HA 0.286 4.636 4.350 -0.000 0.000 0.252 99 T C 0.205 174.272 174.700 -1.055 0.000 1.264 99 T CA -0.155 61.478 62.100 -0.777 0.000 1.094 99 T CB -0.088 68.481 68.868 -0.498 0.000 1.316 99 T HN 0.568 nan 8.240 nan 0.000 0.872 100 S N 0.276 115.534 115.700 -0.736 0.000 2.548 100 S HA 0.841 5.311 4.470 -0.000 0.000 0.286 100 S C 0.373 174.895 174.600 -0.130 0.000 1.098 100 S CA 0.472 58.431 58.200 -0.401 0.000 0.930 100 S CB 1.209 64.295 63.200 -0.190 0.000 1.070 100 S HN 1.391 nan 8.310 nan 0.000 0.480 101 G N 2.169 111.000 108.800 0.053 0.000 2.395 101 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.201 101 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.201 101 G C -0.746 174.337 174.900 0.304 0.000 1.206 101 G CA -0.175 45.033 45.100 0.179 0.000 1.210 101 G HN 1.038 nan 8.290 nan 0.000 0.557 102 T N 4.554 119.274 114.554 0.277 0.000 2.749 102 T HA 0.654 5.004 4.350 -0.000 0.000 0.287 102 T C -2.244 172.505 174.700 0.081 0.000 0.970 102 T CA -0.507 61.699 62.100 0.176 0.000 0.980 102 T CB 2.127 71.067 68.868 0.120 0.000 0.924 102 T HN 0.569 nan 8.240 nan 0.000 0.456 103 P HA 0.499 nan 4.420 nan 0.000 0.276 103 P C -1.044 176.156 177.300 -0.167 0.000 1.252 103 P CA -0.537 62.204 63.100 -0.599 0.000 0.802 103 P CB 0.665 31.915 31.700 -0.750 0.000 1.035 104 F N -0.988 118.802 119.950 -0.266 0.000 2.654 104 F HA 0.680 5.207 4.527 -0.000 0.000 0.308 104 F C -1.588 174.146 175.800 -0.110 0.000 1.108 104 F CA -1.123 56.799 58.000 -0.130 0.000 0.957 104 F CB 1.466 40.427 39.000 -0.066 0.000 1.309 104 F HN 0.500 nan 8.300 nan 0.000 0.446 105 N N 1.700 120.430 118.700 0.050 0.000 2.446 105 N HA 0.571 5.311 4.740 -0.000 0.000 0.272 105 N C -2.591 172.985 175.510 0.110 0.000 1.127 105 N CA -1.030 52.001 53.050 -0.031 0.000 0.896 105 N CB 2.412 40.827 38.487 -0.120 0.000 1.658 105 N HN 0.974 nan 8.380 nan 0.000 0.483 106 L N 1.744 123.048 121.223 0.135 0.000 2.417 106 L HA 0.672 5.012 4.340 -0.000 0.000 0.259 106 L C -2.919 174.019 176.870 0.113 0.000 1.023 106 L CA -1.578 53.341 54.840 0.132 0.000 0.901 106 L CB 1.198 43.361 42.059 0.173 0.000 1.227 106 L HN 0.540 nan 8.230 nan 0.000 0.454 107 P HA 0.413 nan 4.420 nan 0.000 0.284 107 P C -0.900 176.453 177.300 0.089 0.000 1.253 107 P CA -0.049 63.099 63.100 0.081 0.000 0.800 107 P CB 1.137 32.870 31.700 0.054 0.000 0.961 108 I N 2.246 122.881 120.570 0.109 0.000 2.382 108 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 108 I C 1.382 177.559 176.117 0.101 0.000 1.002 108 I CA -0.275 61.088 61.300 0.106 0.000 1.135 108 I CB 1.984 40.065 38.000 0.134 0.000 1.288 108 I HN 0.441 nan 8.210 nan 0.000 0.448 109 E N 4.401 124.645 120.200 0.074 0.000 2.140 109 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 109 E C 0.176 176.815 176.600 0.064 0.000 0.973 109 E CA 0.600 57.040 56.400 0.067 0.000 0.829 109 E CB 0.491 30.219 29.700 0.047 0.000 0.781 109 E HN 0.610 nan 8.360 nan 0.000 0.466 110 N N -0.729 118.001 118.700 0.050 0.000 2.478 110 N HA 0.431 5.171 4.740 -0.000 0.000 0.291 110 N C -1.082 174.443 175.510 0.025 0.000 1.090 110 N CA 0.511 53.580 53.050 0.032 0.000 0.911 110 N CB 1.943 40.443 38.487 0.021 0.000 1.546 110 N HN 0.256 nan 8.380 nan 0.000 0.500 111 G N 0.864 109.668 108.800 0.007 0.000 2.353 111 G HA2 0.188 4.148 3.960 -0.000 0.000 0.424 111 G HA3 0.188 4.148 3.960 -0.000 0.000 0.424 111 G C -2.171 172.734 174.900 0.007 0.000 1.320 111 G CA -0.838 44.266 45.100 0.006 0.000 0.995 111 G HN 0.534 nan 8.290 nan 0.000 0.580 112 L N -0.502 120.737 121.223 0.027 0.000 2.424 112 L HA 0.627 4.967 4.340 -0.000 0.000 0.258 112 L C -0.029 176.900 176.870 0.097 0.000 0.995 112 L CA -1.040 53.836 54.840 0.059 0.000 0.821 112 L CB 2.408 44.484 42.059 0.029 0.000 1.383 112 L HN 0.563 nan 8.230 nan 0.000 0.410 113 I N 2.249 122.902 120.570 0.140 0.000 2.371 113 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 113 I C 0.747 176.944 176.117 0.133 0.000 1.028 113 I CA -0.196 61.172 61.300 0.113 0.000 1.345 113 I CB 1.319 39.404 38.000 0.141 0.000 1.407 113 I HN 0.448 nan 8.210 nan 0.000 0.501 114 V N 2.245 122.230 119.914 0.118 0.000 3.252 114 V HA 0.699 4.819 4.120 -0.000 0.000 0.320 114 V C 0.283 176.489 176.094 0.187 0.000 1.459 114 V CA -0.003 62.403 62.300 0.176 0.000 1.095 114 V CB 0.013 31.907 31.823 0.117 0.000 0.997 114 V HN 0.859 nan 8.190 nan 0.000 0.469 115 G N -0.269 108.615 108.800 0.140 0.000 2.387 115 G HA2 0.603 4.563 3.960 -0.000 0.000 0.294 115 G HA3 0.603 4.563 3.960 -0.000 0.000 0.294 115 G C -1.952 173.062 174.900 0.190 0.000 1.509 115 G CA -0.576 44.645 45.100 0.202 0.000 0.806 115 G HN 0.095 nan 8.290 nan 0.000 0.546 116 F N 0.118 120.489 119.950 0.702 0.000 2.599 116 F HA 0.782 5.309 4.527 -0.000 0.000 0.311 116 F C 0.267 176.411 175.800 0.573 0.000 1.076 116 F CA -0.680 57.737 58.000 0.696 0.000 0.937 116 F CB 3.085 42.591 39.000 0.843 0.000 1.282 116 F HN 0.729 nan 8.300 nan 0.000 0.460 117 K N 0.586 121.257 120.400 0.451 0.000 2.555 117 K HA 0.972 5.292 4.320 -0.000 0.000 0.279 117 K C -0.831 175.425 176.600 -0.573 0.000 0.986 117 K CA -1.048 55.133 56.287 -0.177 0.000 0.880 117 K CB 2.633 35.141 32.500 0.014 0.000 1.474 117 K HN 0.916 nan 8.250 nan 0.000 0.433 118 G N -0.128 107.925 108.800 -1.246 0.000 2.404 118 G HA2 0.359 4.319 3.960 -0.000 0.000 0.253 118 G HA3 0.359 4.319 3.960 -0.000 0.000 0.253 118 G C -1.668 172.583 174.900 -1.082 0.000 1.253 118 G CA -0.153 44.383 45.100 -0.941 0.000 0.917 118 G HN 0.729 nan 8.290 nan 0.000 0.480 119 S N -1.052 114.141 115.700 -0.845 0.000 2.533 119 S HA 0.741 5.211 4.470 -0.000 0.000 0.271 119 S C -1.587 172.901 174.600 -0.187 0.000 1.143 119 S CA -0.616 57.326 58.200 -0.430 0.000 0.891 119 S CB 1.138 63.977 63.200 -0.602 0.000 1.105 119 S HN 0.804 nan 8.310 nan 0.000 0.468 120 I N 3.576 124.095 120.570 -0.085 0.000 2.534 120 I HA 0.517 4.687 4.170 -0.000 0.000 0.288 120 I C 0.786 176.638 176.117 -0.441 0.000 1.077 120 I CA -0.687 60.502 61.300 -0.184 0.000 1.051 120 I CB 2.025 39.932 38.000 -0.155 0.000 1.234 120 I HN 0.792 nan 8.210 nan 0.000 0.425 121 G N 3.508 112.018 108.800 -0.483 0.000 2.887 121 G HA2 0.121 4.081 3.960 -0.000 0.000 0.210 121 G HA3 0.121 4.081 3.960 -0.000 0.000 0.210 121 G C 0.716 175.209 174.900 -0.678 0.000 1.964 121 G CA 0.272 44.898 45.100 -0.790 0.000 0.738 121 G HN 0.551 nan 8.290 nan 0.000 0.790 122 Y N -1.094 118.787 120.300 -0.699 0.000 2.337 122 Y HA 0.117 4.667 4.550 -0.000 0.000 0.293 122 Y C 0.845 176.181 175.900 -0.939 0.000 1.123 122 Y CA 0.119 57.669 58.100 -0.916 0.000 1.201 122 Y CB 0.370 37.869 38.460 -1.601 0.000 1.011 122 Y HN 0.141 nan 8.280 nan 0.000 0.545 123 W N -1.162 120.174 121.300 0.060 0.000 3.040 123 W HA 0.317 4.977 4.660 0.000 0.000 0.344 123 W C -1.275 175.197 176.519 -0.078 0.000 1.201 123 W CA -1.617 55.734 57.345 0.009 0.000 1.119 123 W CB 0.463 29.987 29.460 0.107 0.000 1.478 123 W HN -0.469 nan 8.180 nan 0.000 0.586 124 L N 2.853 124.184 121.223 0.180 0.000 2.515 124 L HA 0.101 4.441 4.340 -0.000 0.000 0.281 124 L C 1.068 177.997 176.870 0.098 0.000 1.131 124 L CA 0.887 55.761 54.840 0.056 0.000 0.905 124 L CB -0.368 41.692 42.059 0.002 0.000 1.246 124 L HN 0.256 nan 8.230 nan 0.000 0.463 125 D N 4.347 124.762 120.400 0.024 0.000 2.144 125 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 125 D C -0.390 176.028 176.300 0.197 0.000 0.978 125 D CA 1.697 55.759 54.000 0.103 0.000 0.833 125 D CB 0.154 40.998 40.800 0.074 0.000 0.961 125 D HN 0.611 nan 8.370 nan 0.000 0.470 126 Y N -1.369 118.992 120.300 0.101 0.000 2.732 126 Y HA 0.440 4.990 4.550 -0.000 0.000 0.342 126 Y C -1.671 174.320 175.900 0.151 0.000 1.203 126 Y CA -2.053 56.101 58.100 0.090 0.000 1.092 126 Y CB 0.391 38.841 38.460 -0.016 0.000 1.345 126 Y HN -0.151 nan 8.280 nan 0.000 0.458 127 F N -0.724 119.284 119.950 0.096 0.000 2.668 127 F HA 0.927 5.454 4.527 -0.000 0.000 0.309 127 F C -1.517 174.317 175.800 0.056 0.000 1.117 127 F CA -1.208 56.801 58.000 0.015 0.000 0.951 127 F CB 1.734 40.709 39.000 -0.042 0.000 1.323 127 F HN 0.605 nan 8.300 nan 0.000 0.451 128 S N 2.040 117.684 115.700 -0.094 0.000 2.632 128 S HA 0.831 5.301 4.470 -0.000 0.000 0.289 128 S C -1.095 173.502 174.600 -0.005 0.000 1.115 128 S CA -0.944 57.117 58.200 -0.232 0.000 0.889 128 S CB 1.989 65.071 63.200 -0.197 0.000 1.116 128 S HN 0.691 nan 8.310 nan 0.000 0.486 129 M N 1.811 121.350 119.600 -0.101 0.000 2.395 129 M HA 0.459 4.939 4.480 -0.000 0.000 0.307 129 M C -1.786 174.454 176.300 -0.099 0.000 1.091 129 M CA -0.514 54.753 55.300 -0.055 0.000 0.919 129 M CB 1.666 34.255 32.600 -0.018 0.000 1.662 129 M HN 0.590 nan 8.290 nan 0.000 0.440 130 Y N 2.930 123.165 120.300 -0.108 0.000 2.316 130 Y HA 0.544 5.094 4.550 -0.000 0.000 0.331 130 Y C -0.261 175.608 175.900 -0.052 0.000 1.083 130 Y CA -0.144 57.918 58.100 -0.064 0.000 1.206 130 Y CB 0.712 39.145 38.460 -0.046 0.000 1.195 130 Y HN 0.463 nan 8.280 nan 0.000 0.497 131 L N 2.629 123.907 121.223 0.092 0.000 2.362 131 L HA 0.731 5.071 4.340 -0.000 0.000 0.271 131 L C -0.194 176.713 176.870 0.061 0.000 1.002 131 L CA -0.682 54.197 54.840 0.064 0.000 0.818 131 L CB 2.124 44.201 42.059 0.031 0.000 1.298 131 L HN 0.604 nan 8.230 nan 0.000 0.420 132 S N 1.318 117.048 115.700 0.051 0.000 2.625 132 S HA 0.687 5.157 4.470 -0.000 0.000 0.271 132 S C -0.948 173.665 174.600 0.021 0.000 1.161 132 S CA -0.593 57.628 58.200 0.035 0.000 0.820 132 S CB 1.428 64.650 63.200 0.037 0.000 1.137 132 S HN 0.474 nan 8.310 nan 0.000 0.470 133 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