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 1m26_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 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.917 174.900 0.028 0.000 0.946 1 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 2 K N 0.460 120.880 120.400 0.033 0.000 2.253 2 K HA 0.663 4.977 4.320 -0.010 0.000 0.277 2 K C 0.497 177.145 176.600 0.080 0.000 1.053 2 K CA -0.275 56.087 56.287 0.125 0.000 0.892 2 K CB 1.009 33.644 32.500 0.226 0.000 1.102 2 K HN 0.820 nan 8.250 nan 0.000 0.469 3 A N 4.200 127.063 122.820 0.073 0.000 2.445 3 A HA 0.416 4.730 4.320 -0.010 0.000 0.242 3 A C -0.510 177.146 177.584 0.120 0.000 1.075 3 A CA -0.274 51.780 52.037 0.029 0.000 0.777 3 A CB -0.161 18.865 19.000 0.042 0.000 1.013 3 A HN 0.737 nan 8.150 nan 0.000 0.493 4 F N -0.561 119.349 119.950 -0.066 0.000 2.626 4 F HA 0.780 5.302 4.527 -0.008 0.000 0.311 4 F C -1.070 174.723 175.800 -0.011 0.000 1.088 4 F CA -1.272 56.667 58.000 -0.101 0.000 0.949 4 F CB 2.018 40.722 39.000 -0.493 0.000 1.322 4 F HN 0.390 nan 8.300 nan 0.000 0.461 5 D N 1.671 122.216 120.400 0.242 0.000 2.365 5 D HA 0.199 4.833 4.640 -0.010 0.000 0.235 5 D C -0.454 176.057 176.300 0.352 0.000 1.368 5 D CA -0.235 53.903 54.000 0.229 0.000 1.001 5 D CB 1.118 42.014 40.800 0.159 0.000 1.364 5 D HN 0.599 nan 8.370 nan 0.000 0.577 6 D N 2.054 122.745 120.400 0.485 0.000 2.224 6 D HA 0.185 4.819 4.640 -0.010 0.000 0.205 6 D C 1.374 177.785 176.300 0.185 0.000 0.965 6 D CA 1.561 55.837 54.000 0.461 0.000 0.852 6 D CB 0.085 41.274 40.800 0.649 0.000 0.947 6 D HN 0.756 nan 8.370 nan 0.000 0.494 7 G N 0.061 108.802 108.800 -0.098 0.000 2.627 7 G HA2 0.114 4.068 3.960 -0.010 0.000 0.214 7 G HA3 0.114 4.068 3.960 -0.010 0.000 0.214 7 G C -0.565 173.711 174.900 -1.039 0.000 1.331 7 G CA -0.324 44.428 45.100 -0.579 0.000 0.891 7 G HN 0.518 nan 8.290 nan 0.000 0.539 8 A N -0.761 121.429 122.820 -1.051 0.000 2.324 8 A HA 0.964 5.278 4.320 -0.010 0.000 0.330 8 A C -0.473 176.543 177.584 -0.947 0.000 1.165 8 A CA -0.170 51.388 52.037 -0.797 0.000 0.813 8 A CB 0.904 19.626 19.000 -0.463 0.000 1.197 8 A HN 1.272 nan 8.150 nan 0.000 0.484 9 F N -0.709 119.018 119.950 -0.372 0.000 2.953 9 F HA 0.471 4.993 4.527 -0.010 0.000 0.360 9 F C 1.821 177.559 175.800 -0.104 0.000 1.249 9 F CA 0.309 58.141 58.000 -0.280 0.000 1.063 9 F CB 0.836 39.617 39.000 -0.366 0.000 1.500 9 F HN 0.516 nan 8.300 nan 0.000 0.517 10 T N -1.953 112.714 114.554 0.188 0.000 3.057 10 T HA 0.580 4.924 4.350 -0.010 0.000 0.254 10 T C 0.522 175.348 174.700 0.211 0.000 1.094 10 T CA 0.446 62.637 62.100 0.151 0.000 1.088 10 T CB 0.108 69.067 68.868 0.151 0.000 0.934 10 T HN 0.925 nan 8.240 nan 0.000 0.497 11 G N 0.485 109.415 108.800 0.216 0.000 2.321 11 G HA2 0.487 4.441 3.960 -0.010 0.000 0.296 11 G HA3 0.487 4.441 3.960 -0.010 0.000 0.296 11 G C -2.169 172.823 174.900 0.154 0.000 1.287 11 G CA -1.069 44.181 45.100 0.249 0.000 0.846 11 G HN 0.264 nan 8.290 nan 0.000 0.508 12 I N 0.357 121.001 120.570 0.122 0.000 2.465 12 I HA 0.462 4.626 4.170 -0.010 0.000 0.291 12 I C 0.825 176.874 176.117 -0.113 0.000 1.014 12 I CA -0.745 60.545 61.300 -0.015 0.000 1.093 12 I CB 2.445 40.487 38.000 0.071 0.000 1.267 12 I HN 0.631 nan 8.210 nan 0.000 0.431 13 R N 2.427 122.770 120.500 -0.261 0.000 2.191 13 R HA 0.232 4.566 4.340 -0.010 0.000 0.196 13 R C 0.184 176.371 176.300 -0.189 0.000 0.991 13 R CA 0.314 56.288 56.100 -0.208 0.000 1.075 13 R CB 0.948 31.078 30.300 -0.283 0.000 1.040 13 R HN 0.659 nan 8.270 nan 0.000 0.526 14 E N 0.309 120.335 120.200 -0.290 0.000 2.375 14 E HA 0.314 4.658 4.350 -0.010 0.000 0.280 14 E C -1.604 174.727 176.600 -0.448 0.000 0.972 14 E CA -0.516 55.690 56.400 -0.324 0.000 0.782 14 E CB 1.781 31.321 29.700 -0.266 0.000 1.229 14 E HN -0.049 nan 8.360 nan 0.000 0.439 15 I N 2.927 123.199 120.570 -0.497 0.000 2.466 15 I HA 0.386 4.550 4.170 -0.010 0.000 0.289 15 I C -0.749 175.047 176.117 -0.534 0.000 1.026 15 I CA -0.941 59.979 61.300 -0.632 0.000 1.078 15 I CB 1.874 39.413 38.000 -0.769 0.000 1.249 15 I HN 0.336 nan 8.210 nan 0.000 0.429 16 N N 7.432 125.797 118.700 -0.558 0.000 2.407 16 N HA 0.667 5.401 4.740 -0.010 0.000 0.277 16 N C -1.183 174.084 175.510 -0.404 0.000 0.995 16 N CA -0.454 52.350 53.050 -0.411 0.000 0.903 16 N CB 2.577 40.857 38.487 -0.346 0.000 1.218 16 N HN 0.395 nan 8.380 nan 0.000 0.487 17 L N -0.621 120.443 121.223 -0.265 0.000 2.403 17 L HA 0.844 5.178 4.340 -0.010 0.000 0.253 17 L C -0.144 176.689 176.870 -0.062 0.000 1.045 17 L CA -0.892 53.870 54.840 -0.129 0.000 0.845 17 L CB 1.590 43.659 42.059 0.016 0.000 1.447 17 L HN 0.435 nan 8.230 nan 0.000 0.411 18 S N -0.581 115.112 115.700 -0.013 0.000 2.595 18 S HA 0.932 5.396 4.470 -0.010 0.000 0.281 18 S C -1.173 173.522 174.600 0.158 0.000 1.117 18 S CA -0.406 57.817 58.200 0.038 0.000 0.873 18 S CB 1.673 64.847 63.200 -0.043 0.000 1.108 18 S HN 1.489 nan 8.310 nan 0.000 0.477 19 Y N -0.680 119.721 120.300 0.169 0.000 2.670 19 Y HA 0.730 5.274 4.550 -0.010 0.000 0.334 19 Y C -1.493 174.674 175.900 0.445 0.000 1.185 19 Y CA -1.114 57.162 58.100 0.293 0.000 1.053 19 Y CB 1.079 39.663 38.460 0.206 0.000 1.298 19 Y HN 0.762 nan 8.280 nan 0.000 0.459 20 N N 1.431 120.405 118.700 0.458 0.000 2.410 20 N HA 0.235 4.969 4.740 -0.010 0.000 0.287 20 N C -0.413 175.255 175.510 0.264 0.000 1.044 20 N CA -0.561 52.610 53.050 0.202 0.000 0.881 20 N CB 2.080 40.659 38.487 0.154 0.000 1.405 20 N HN 0.901 nan 8.380 nan 0.000 0.490 21 K N 1.411 121.941 120.400 0.216 0.000 2.442 21 K HA -0.114 4.200 4.320 -0.010 0.000 0.200 21 K C 0.274 176.934 176.600 0.101 0.000 1.045 21 K CA 1.211 57.627 56.287 0.215 0.000 0.937 21 K CB 0.342 32.942 32.500 0.167 0.000 0.757 21 K HN 0.627 nan 8.250 nan 0.000 0.474 22 E N -0.865 119.373 120.200 0.063 0.000 2.526 22 E HA -0.007 4.337 4.350 -0.010 0.000 0.208 22 E C 0.983 177.559 176.600 -0.040 0.000 0.997 22 E CA 0.456 56.862 56.400 0.009 0.000 0.961 22 E CB 0.904 30.604 29.700 0.001 0.000 1.030 22 E HN 0.329 nan 8.360 nan 0.000 0.483 23 T N -1.906 112.623 114.554 -0.040 0.000 2.964 23 T HA 0.708 5.053 4.350 -0.010 0.000 0.161 23 T C 0.567 175.116 174.700 -0.251 0.000 0.859 23 T CA 0.224 62.175 62.100 -0.248 0.000 1.015 23 T CB 0.495 69.177 68.868 -0.309 0.000 2.138 23 T HN 0.060 nan 8.240 nan 0.000 0.367 24 A N -0.134 122.587 122.820 -0.165 0.000 2.791 24 A HA 0.665 4.979 4.320 -0.010 0.000 0.309 24 A C -1.475 176.273 177.584 0.273 0.000 1.200 24 A CA -0.836 51.205 52.037 0.006 0.000 0.635 24 A CB 0.064 18.985 19.000 -0.132 0.000 1.393 24 A HN 0.519 nan 8.150 nan 0.000 0.557 25 I N 1.352 122.059 120.570 0.228 0.000 2.529 25 I HA 0.347 4.511 4.170 -0.010 0.000 0.284 25 I C 1.336 177.491 176.117 0.063 0.000 1.082 25 I CA 1.117 62.522 61.300 0.175 0.000 1.406 25 I CB 0.426 38.491 38.000 0.108 0.000 1.405 25 I HN 0.869 nan 8.210 nan 0.000 0.548 26 G N 5.765 114.347 108.800 -0.364 0.000 2.808 26 G HA2 0.071 4.025 3.960 -0.010 0.000 0.210 26 G HA3 0.071 4.025 3.960 -0.010 0.000 0.210 26 G C 0.161 174.741 174.900 -0.534 0.000 1.177 26 G CA -0.008 44.528 45.100 -0.941 0.000 0.853 26 G HN 0.563 nan 8.290 nan 0.000 0.625 27 D N -0.669 119.474 120.400 -0.427 0.000 2.272 27 D HA 0.577 5.211 4.640 -0.010 0.000 0.247 27 D C -1.703 174.572 176.300 -0.041 0.000 0.990 27 D CA -0.219 53.658 54.000 -0.206 0.000 0.931 27 D CB 2.622 43.306 40.800 -0.193 0.000 1.195 27 D HN 0.054 nan 8.370 nan 0.000 0.477 28 F N 1.009 120.808 119.950 -0.251 0.000 2.630 28 F HA 0.202 4.723 4.527 -0.010 0.000 0.325 28 F C -1.294 174.334 175.800 -0.286 0.000 1.184 28 F CA -0.431 57.413 58.000 -0.260 0.000 1.011 28 F CB 1.711 40.560 39.000 -0.250 0.000 1.268 28 F HN 0.135 nan 8.300 nan 0.000 0.480 29 Q N 5.467 124.814 119.800 -0.756 0.000 2.289 29 Q HA 0.714 5.049 4.340 -0.010 0.000 0.270 29 Q C -2.184 173.343 176.000 -0.788 0.000 1.038 29 Q CA -0.736 54.686 55.803 -0.635 0.000 0.812 29 Q CB 2.615 31.082 28.738 -0.452 0.000 1.300 29 Q HN 0.542 nan 8.270 nan 0.000 0.427 30 V N 3.218 122.730 119.914 -0.670 0.000 2.555 30 V HA 0.488 4.602 4.120 -0.010 0.000 0.302 30 V C -0.485 175.196 176.094 -0.688 0.000 1.038 30 V CA -0.772 61.052 62.300 -0.792 0.000 0.887 30 V CB 1.949 33.178 31.823 -0.991 0.000 0.991 30 V HN 0.622 nan 8.190 nan 0.000 0.434 31 V N 5.206 124.748 119.914 -0.620 0.000 2.311 31 V HA 0.412 4.526 4.120 -0.010 0.000 0.275 31 V C -0.608 175.195 176.094 -0.486 0.000 1.022 31 V CA -0.518 61.522 62.300 -0.432 0.000 0.830 31 V CB 0.474 32.105 31.823 -0.320 0.000 1.012 31 V HN 0.715 nan 8.190 nan 0.000 0.452 32 Y N 2.120 122.243 120.300 -0.294 0.000 2.408 32 Y HA 0.458 5.002 4.550 -0.010 0.000 0.324 32 Y C 0.496 176.221 175.900 -0.292 0.000 1.302 32 Y CA -0.629 57.271 58.100 -0.333 0.000 1.384 32 Y CB 0.816 38.880 38.460 -0.661 0.000 1.367 32 Y HN 0.615 nan 8.280 nan 0.000 0.525 33 D N 0.536 120.855 120.400 -0.134 0.000 2.168 33 D HA 0.412 5.046 4.640 -0.010 0.000 0.246 33 D C -1.755 174.557 176.300 0.020 0.000 1.050 33 D CA -0.442 53.398 54.000 -0.267 0.000 0.857 33 D CB 1.109 41.447 40.800 -0.771 0.000 1.169 33 D HN 0.340 nan 8.370 nan 0.000 0.453 34 L N 3.769 125.034 121.223 0.070 0.000 2.454 34 L HA 0.443 4.777 4.340 -0.010 0.000 0.258 34 L C -0.779 176.144 176.870 0.088 0.000 1.025 34 L CA -0.262 54.656 54.840 0.129 0.000 0.901 34 L CB -0.061 42.106 42.059 0.180 0.000 1.210 34 L HN 0.718 nan 8.230 nan 0.000 0.457 35 N N 3.806 122.557 118.700 0.086 0.000 2.740 35 N HA -0.185 4.549 4.740 -0.010 0.000 0.248 35 N C 0.929 176.498 175.510 0.098 0.000 1.062 35 N CA 0.831 53.931 53.050 0.083 0.000 0.704 35 N CB -1.039 37.479 38.487 0.053 0.000 0.968 35 N HN 1.188 nan 8.380 nan 0.000 0.547 36 G N -2.323 106.556 108.800 0.132 0.000 2.175 36 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.244 36 G HA3 -0.292 3.662 3.960 -0.010 0.000 0.244 36 G C -0.021 174.941 174.900 0.103 0.000 0.982 36 G CA 0.346 45.538 45.100 0.154 0.000 0.641 36 G HN 0.525 nan 8.290 nan 0.000 0.527 37 S N 1.173 116.913 115.700 0.066 0.000 2.542 37 S HA 0.718 5.182 4.470 -0.010 0.000 0.293 37 S C -2.836 171.776 174.600 0.020 0.000 1.089 37 S CA -1.153 57.075 58.200 0.046 0.000 0.961 37 S CB 2.894 66.130 63.200 0.059 0.000 1.062 37 S HN 0.123 nan 8.310 nan 0.000 0.483 38 P HA 0.250 nan 4.420 nan 0.000 0.271 38 P C -1.458 175.863 177.300 0.034 0.000 1.216 38 P CA -0.126 62.952 63.100 -0.038 0.000 0.776 38 P CB 0.173 31.831 31.700 -0.070 0.000 0.881 39 Y N 2.886 123.128 120.300 -0.096 0.000 2.327 39 Y HA 0.382 4.926 4.550 -0.009 0.000 0.325 39 Y C -1.015 174.815 175.900 -0.117 0.000 0.999 39 Y CA -1.009 57.050 58.100 -0.068 0.000 1.195 39 Y CB 1.190 39.636 38.460 -0.024 0.000 1.132 39 Y HN 0.021 nan 8.280 nan 0.000 0.455 40 V N 7.156 126.763 119.914 -0.512 0.000 2.387 40 V HA 0.349 4.463 4.120 -0.010 0.000 0.260 40 V C 1.021 176.856 176.094 -0.432 0.000 1.054 40 V CA 0.159 62.221 62.300 -0.397 0.000 0.967 40 V CB 0.166 31.793 31.823 -0.327 0.000 1.036 40 V HN 0.975 nan 8.190 nan 0.000 0.481 41 G N 4.260 112.953 108.800 -0.178 0.000 2.651 41 G HA2 0.259 4.213 3.960 -0.010 0.000 0.260 41 G HA3 0.259 4.213 3.960 -0.010 0.000 0.260 41 G C -0.060 174.753 174.900 -0.145 0.000 1.216 41 G CA -0.525 44.581 45.100 0.010 0.000 0.913 41 G HN 0.684 nan 8.290 nan 0.000 0.535 42 Q N -0.272 119.456 119.800 -0.121 0.000 2.421 42 Q HA 0.017 4.352 4.340 -0.010 0.000 0.255 42 Q C -0.272 175.360 176.000 -0.613 0.000 1.013 42 Q CA -0.188 55.430 55.803 -0.309 0.000 0.895 42 Q CB 0.602 29.168 28.738 -0.286 0.000 1.271 42 Q HN 0.489 nan 8.270 nan 0.000 0.460 43 N N 1.649 120.056 118.700 -0.488 0.000 2.439 43 N HA 0.021 4.755 4.740 -0.010 0.000 0.249 43 N C -1.248 173.966 175.510 -0.494 0.000 1.003 43 N CA -0.147 52.624 53.050 -0.464 0.000 0.942 43 N CB 0.465 38.786 38.487 -0.277 0.000 1.115 43 N HN 0.383 nan 8.380 nan 0.000 0.505 44 H N 3.130 122.046 119.070 -0.256 0.000 3.004 44 H HA 0.199 4.749 4.556 -0.009 0.000 0.267 44 H C -0.039 175.160 175.328 -0.215 0.000 1.165 44 H CA 0.086 55.956 56.048 -0.297 0.000 1.450 44 H CB 0.403 29.755 29.762 -0.684 0.000 1.488 44 H HN 0.344 nan 8.280 nan 0.000 0.478 45 K N 1.446 121.807 120.400 -0.064 0.000 2.123 45 K HA 0.240 4.554 4.320 -0.010 0.000 0.259 45 K C 0.587 177.145 176.600 -0.070 0.000 0.960 45 K CA -0.640 55.607 56.287 -0.067 0.000 0.872 45 K CB 2.070 34.553 32.500 -0.027 0.000 1.079 45 K HN 0.396 nan 8.250 nan 0.000 0.440 46 S N 0.946 116.581 115.700 -0.107 0.000 2.576 46 S HA 0.038 4.502 4.470 -0.010 0.000 0.272 46 S C 0.826 175.470 174.600 0.073 0.000 1.352 46 S CA -0.329 57.792 58.200 -0.132 0.000 1.021 46 S CB 0.208 63.373 63.200 -0.059 0.000 0.887 46 S HN 0.441 nan 8.310 nan 0.000 0.542 47 F N 1.792 121.755 119.950 0.021 0.000 2.502 47 F HA 0.228 4.749 4.527 -0.010 0.000 0.298 47 F C 1.006 176.856 175.800 0.084 0.000 1.111 47 F CA -0.112 57.913 58.000 0.043 0.000 1.445 47 F CB -0.933 38.083 39.000 0.027 0.000 1.081 47 F HN 0.513 nan 8.300 nan 0.000 0.558 48 I N -2.963 117.772 120.570 0.275 0.000 3.170 48 I HA 0.729 4.893 4.170 -0.010 0.000 0.312 48 I C 0.003 176.244 176.117 0.207 0.000 1.085 48 I CA -0.841 60.553 61.300 0.155 0.000 0.999 48 I CB 2.042 40.036 38.000 -0.010 0.000 1.233 48 I HN -0.145 nan 8.210 nan 0.000 0.467 49 T N -2.142 112.450 114.554 0.064 0.000 2.858 49 T HA 0.764 5.108 4.350 -0.010 0.000 0.285 49 T C 0.389 174.981 174.700 -0.180 0.000 1.052 49 T CA -0.372 61.768 62.100 0.067 0.000 1.009 49 T CB 1.251 70.153 68.868 0.057 0.000 1.241 49 T HN 1.789 nan 8.240 nan 0.000 0.542 50 G N -0.032 108.677 108.800 -0.151 0.000 2.145 50 G HA2 -0.042 3.912 3.960 -0.010 0.000 0.145 50 G HA3 -0.042 3.912 3.960 -0.010 0.000 0.145 50 G C -0.414 174.279 174.900 -0.344 0.000 1.017 50 G CA -0.723 44.229 45.100 -0.247 0.000 0.682 50 G HN 0.616 nan 8.290 nan 0.000 0.504 51 F N 0.822 120.751 119.950 -0.034 0.000 2.440 51 F HA 0.682 5.204 4.527 -0.009 0.000 0.328 51 F C 0.996 176.708 175.800 -0.146 0.000 1.070 51 F CA -0.466 57.491 58.000 -0.073 0.000 1.011 51 F CB 1.620 40.608 39.000 -0.021 0.000 1.226 51 F HN -0.071 nan 8.300 nan 0.000 0.491 52 T N 3.661 118.166 114.554 -0.083 0.000 2.733 52 T HA 0.342 4.686 4.350 -0.010 0.000 0.294 52 T C -2.611 172.009 174.700 -0.134 0.000 0.956 52 T CA -1.406 60.567 62.100 -0.212 0.000 0.987 52 T CB 0.925 69.502 68.868 -0.486 0.000 0.920 52 T HN 0.125 nan 8.240 nan 0.000 0.470 53 P HA 0.453 nan 4.420 nan 0.000 0.279 53 P C -1.049 176.236 177.300 -0.025 0.000 1.239 53 P CA -0.497 62.582 63.100 -0.035 0.000 0.789 53 P CB 0.794 32.467 31.700 -0.045 0.000 0.933 54 V N 2.791 122.665 119.914 -0.068 0.000 2.760 54 V HA 0.448 4.562 4.120 -0.010 0.000 0.309 54 V C -0.210 175.764 176.094 -0.199 0.000 1.077 54 V CA -0.653 61.569 62.300 -0.130 0.000 0.910 54 V CB 2.227 33.870 31.823 -0.300 0.000 1.008 54 V HN 0.444 nan 8.190 nan 0.000 0.424 55 K N 4.376 124.677 120.400 -0.165 0.000 2.323 55 K HA 0.682 4.996 4.320 -0.010 0.000 0.259 55 K C -1.441 175.046 176.600 -0.187 0.000 0.947 55 K CA -0.601 55.573 56.287 -0.189 0.000 0.819 55 K CB 1.430 33.847 32.500 -0.139 0.000 1.109 55 K HN 0.682 nan 8.250 nan 0.000 0.429 56 I N 3.514 123.914 120.570 -0.283 0.000 2.371 56 I HA 0.146 4.310 4.170 -0.010 0.000 0.282 56 I C -0.586 175.315 176.117 -0.361 0.000 1.031 56 I CA -0.525 60.559 61.300 -0.360 0.000 1.180 56 I CB 1.753 39.441 38.000 -0.520 0.000 1.336 56 I HN 0.465 nan 8.210 nan 0.000 0.467 57 S N 7.383 122.942 115.700 -0.235 0.000 2.422 57 S HA 0.569 5.033 4.470 -0.010 0.000 0.308 57 S C -0.085 174.444 174.600 -0.118 0.000 1.097 57 S CA -0.618 57.486 58.200 -0.159 0.000 1.099 57 S CB 0.769 63.923 63.200 -0.077 0.000 0.976 57 S HN 0.359 nan 8.310 nan 0.000 0.471 58 L N 2.201 123.360 121.223 -0.106 0.000 2.343 58 L HA 0.450 4.784 4.340 -0.010 0.000 0.275 58 L C -0.028 176.892 176.870 0.083 0.000 1.056 58 L CA -0.922 53.916 54.840 -0.004 0.000 0.804 58 L CB 0.640 42.704 42.059 0.009 0.000 1.203 58 L HN 0.430 nan 8.230 nan 0.000 0.440 59 D N 2.449 122.914 120.400 0.108 0.000 2.608 59 D HA 0.098 4.732 4.640 -0.010 0.000 0.224 59 D C -0.089 176.290 176.300 0.133 0.000 1.123 59 D CA 0.031 54.095 54.000 0.106 0.000 1.030 59 D CB -0.178 40.667 40.800 0.076 0.000 1.093 59 D HN 0.179 nan 8.370 nan 0.000 0.497 60 F N 3.043 123.016 119.950 0.038 0.000 2.607 60 F HA 0.090 4.610 4.527 -0.011 0.000 0.374 60 F C -1.244 174.594 175.800 0.062 0.000 1.104 60 F CA -1.022 57.013 58.000 0.058 0.000 1.296 60 F CB 0.971 39.994 39.000 0.039 0.000 1.085 60 F HN 0.139 nan 8.300 nan 0.000 0.584 61 P HA 0.054 nan 4.420 nan 0.000 0.279 61 P C 1.067 178.169 177.300 -0.330 0.000 1.237 61 P CA 0.735 63.194 63.100 -1.068 0.000 0.888 61 P CB 0.423 31.647 31.700 -0.794 0.000 1.324 62 S N -0.320 115.307 115.700 -0.122 0.000 2.402 62 S HA -0.080 4.384 4.470 -0.010 0.000 0.229 62 S C 0.928 175.585 174.600 0.094 0.000 1.021 62 S CA 0.419 58.627 58.200 0.014 0.000 0.974 62 S CB -0.598 62.607 63.200 0.008 0.000 0.800 62 S HN 0.238 nan 8.310 nan 0.000 0.484 63 E N 0.176 120.427 120.200 0.086 0.000 2.191 63 E HA 0.520 4.864 4.350 -0.010 0.000 0.278 63 E C -1.338 175.382 176.600 0.201 0.000 0.972 63 E CA -1.107 55.341 56.400 0.079 0.000 0.804 63 E CB 0.984 30.734 29.700 0.084 0.000 1.110 63 E HN 0.576 nan 8.360 nan 0.000 0.394 64 Y N 1.285 121.653 120.300 0.114 0.000 2.581 64 Y HA 0.472 5.016 4.550 -0.010 0.000 0.337 64 Y C -1.067 174.930 175.900 0.163 0.000 1.108 64 Y CA -1.340 56.846 58.100 0.142 0.000 1.033 64 Y CB 0.463 38.997 38.460 0.124 0.000 1.318 64 Y HN 0.317 nan 8.280 nan 0.000 0.459 65 I N 3.570 124.342 120.570 0.338 0.000 2.556 65 I HA 0.116 4.280 4.170 -0.010 0.000 0.284 65 I C 0.662 176.980 176.117 0.334 0.000 1.114 65 I CA 0.344 61.826 61.300 0.303 0.000 1.418 65 I CB 0.935 39.157 38.000 0.370 0.000 1.394 65 I HN 0.855 nan 8.210 nan 0.000 0.552 66 M N 3.848 123.584 119.600 0.228 0.000 2.449 66 M HA 0.248 4.722 4.480 -0.010 0.000 0.262 66 M C 0.266 176.678 176.300 0.186 0.000 1.152 66 M CA 0.437 55.865 55.300 0.214 0.000 1.104 66 M CB 0.691 33.362 32.600 0.120 0.000 1.416 66 M HN 0.568 nan 8.290 nan 0.000 0.519 67 E N 0.558 120.873 120.200 0.192 0.000 2.354 67 E HA 0.431 4.775 4.350 -0.010 0.000 0.283 67 E C -1.809 174.899 176.600 0.180 0.000 0.938 67 E CA -0.436 56.059 56.400 0.158 0.000 0.777 67 E CB 2.873 32.625 29.700 0.087 0.000 1.222 67 E HN -0.136 nan 8.360 nan 0.000 0.423 68 V N 3.126 123.144 119.914 0.173 0.000 2.448 68 V HA 0.601 4.715 4.120 -0.010 0.000 0.295 68 V C -0.291 175.790 176.094 -0.021 0.000 1.025 68 V CA -0.347 62.028 62.300 0.124 0.000 0.859 68 V CB 1.432 33.472 31.823 0.362 0.000 0.988 68 V HN 0.747 nan 8.190 nan 0.000 0.431 69 S N 2.891 118.437 115.700 -0.256 0.000 2.685 69 S HA 1.044 5.508 4.470 -0.010 0.000 0.282 69 S C -0.278 173.841 174.600 -0.801 0.000 1.159 69 S CA -0.098 57.765 58.200 -0.563 0.000 0.833 69 S CB 2.447 65.415 63.200 -0.387 0.000 1.151 69 S HN 1.544 nan 8.310 nan 0.000 0.485 70 G N -0.489 107.573 108.800 -1.231 0.000 2.335 70 G HA2 0.482 4.436 3.960 -0.010 0.000 0.291 70 G HA3 0.482 4.436 3.960 -0.010 0.000 0.291 70 G C -2.567 171.970 174.900 -0.604 0.000 1.261 70 G CA -0.701 43.981 45.100 -0.697 0.000 0.871 70 G HN 0.715 nan 8.290 nan 0.000 0.491 71 Y N 0.154 120.479 120.300 0.043 0.000 2.457 71 Y HA 0.630 5.175 4.550 -0.008 0.000 0.343 71 Y C 0.430 176.522 175.900 0.320 0.000 0.994 71 Y CA -0.311 57.903 58.100 0.190 0.000 1.031 71 Y CB 2.835 41.332 38.460 0.062 0.000 1.246 71 Y HN 0.745 nan 8.280 nan 0.000 0.449 72 T N -0.394 114.420 114.554 0.432 0.000 2.888 72 T HA 0.966 5.311 4.350 -0.010 0.000 0.284 72 T C -0.051 174.775 174.700 0.210 0.000 1.017 72 T CA -0.617 61.648 62.100 0.275 0.000 1.022 72 T CB 1.985 70.955 68.868 0.169 0.000 1.013 72 T HN 1.034 nan 8.240 nan 0.000 0.465 73 G N 1.411 110.301 108.800 0.151 0.000 2.451 73 G HA2 0.438 4.392 3.960 -0.010 0.000 0.292 73 G HA3 0.438 4.392 3.960 -0.010 0.000 0.292 73 G C -1.655 173.294 174.900 0.082 0.000 1.427 73 G CA -1.175 43.989 45.100 0.107 0.000 0.792 73 G HN 0.998 nan 8.290 nan 0.000 0.498 74 N N -0.543 118.192 118.700 0.058 0.000 2.529 74 N HA 0.480 5.214 4.740 -0.010 0.000 0.278 74 N C -0.906 174.606 175.510 0.004 0.000 1.146 74 N CA -0.308 52.776 53.050 0.056 0.000 0.980 74 N CB 2.465 40.976 38.487 0.040 0.000 1.124 74 N HN 0.363 nan 8.380 nan 0.000 0.458 75 V N 0.900 120.823 119.914 0.014 0.000 2.567 75 V HA 0.175 4.289 4.120 -0.010 0.000 0.298 75 V C 0.575 176.730 176.094 0.101 0.000 1.047 75 V CA -0.846 61.386 62.300 -0.113 0.000 0.880 75 V CB 0.977 32.479 31.823 -0.536 0.000 1.009 75 V HN 0.959 nan 8.190 nan 0.000 0.429 76 S N 3.936 119.697 115.700 0.101 0.000 3.581 76 S HA -0.188 4.276 4.470 -0.010 0.000 0.354 76 S C 1.413 176.075 174.600 0.104 0.000 1.059 76 S CA 1.469 59.793 58.200 0.207 0.000 1.060 76 S CB -1.171 62.308 63.200 0.465 0.000 0.908 76 S HN 2.761 nan 8.310 nan 0.000 0.475 77 G N -1.190 107.597 108.800 -0.020 0.000 2.176 77 G HA2 -0.285 3.669 3.960 -0.010 0.000 0.253 77 G HA3 -0.285 3.669 3.960 -0.010 0.000 0.253 77 G C -0.239 174.447 174.900 -0.356 0.000 0.979 77 G CA 0.423 45.390 45.100 -0.221 0.000 0.641 77 G HN 0.935 nan 8.290 nan 0.000 0.530 78 Y N -0.820 119.591 120.300 0.184 0.000 2.462 78 Y HA 0.601 5.145 4.550 -0.010 0.000 0.346 78 Y C 0.460 176.453 175.900 0.156 0.000 0.976 78 Y CA -1.182 57.034 58.100 0.193 0.000 1.044 78 Y CB 2.130 40.766 38.460 0.294 0.000 1.230 78 Y HN 0.078 nan 8.280 nan 0.000 0.455 79 V N 4.716 124.809 119.914 0.297 0.000 2.488 79 V HA 0.538 4.652 4.120 -0.010 0.000 0.277 79 V C -0.004 176.232 176.094 0.237 0.000 1.046 79 V CA -0.406 62.018 62.300 0.206 0.000 0.986 79 V CB 0.431 32.346 31.823 0.154 0.000 0.989 79 V HN 0.640 nan 8.190 nan 0.000 0.475 80 V N 3.017 123.053 119.914 0.202 0.000 3.182 80 V HA 0.671 4.785 4.120 -0.010 0.000 0.308 80 V C -0.542 175.662 176.094 0.183 0.000 1.240 80 V CA -0.979 61.447 62.300 0.211 0.000 1.063 80 V CB 2.104 34.087 31.823 0.267 0.000 1.076 80 V HN 0.344 nan 8.190 nan 0.000 0.446 81 V N 2.141 122.172 119.914 0.196 0.000 2.389 81 V HA 0.421 4.535 4.120 -0.010 0.000 0.264 81 V C 1.281 177.488 176.094 0.189 0.000 1.049 81 V CA -0.117 62.321 62.300 0.229 0.000 0.932 81 V CB 0.331 32.297 31.823 0.237 0.000 1.011 81 V HN 0.909 nan 8.190 nan 0.000 0.475 82 R N 2.274 122.888 120.500 0.190 0.000 2.223 82 R HA 0.210 4.544 4.340 -0.010 0.000 0.198 82 R C 0.699 177.076 176.300 0.128 0.000 0.984 82 R CA 0.338 56.509 56.100 0.118 0.000 1.018 82 R CB 0.526 30.869 30.300 0.071 0.000 0.945 82 R HN 0.590 nan 8.270 nan 0.000 0.479 83 S N -0.039 115.769 115.700 0.181 0.000 2.550 83 S HA 0.599 5.063 4.470 -0.010 0.000 0.270 83 S C -1.651 173.015 174.600 0.111 0.000 1.145 83 S CA -0.726 57.548 58.200 0.124 0.000 0.852 83 S CB 1.275 64.527 63.200 0.086 0.000 1.119 83 S HN 0.051 nan 8.310 nan 0.000 0.465 84 L N 2.186 123.424 121.223 0.026 0.000 2.434 84 L HA 0.675 5.009 4.340 -0.010 0.000 0.260 84 L C -0.886 175.862 176.870 -0.203 0.000 0.983 84 L CA -0.593 54.176 54.840 -0.118 0.000 0.820 84 L CB 2.786 44.760 42.059 -0.142 0.000 1.361 84 L HN 0.640 nan 8.230 nan 0.000 0.410 85 T N 1.462 115.775 114.554 -0.401 0.000 2.916 85 T HA 0.610 4.954 4.350 -0.010 0.000 0.298 85 T C -1.198 173.265 174.700 -0.395 0.000 1.031 85 T CA -0.382 61.541 62.100 -0.295 0.000 0.993 85 T CB 1.163 69.906 68.868 -0.209 0.000 1.045 85 T HN 0.120 nan 8.240 nan 0.000 0.454 86 F N 2.514 122.570 119.950 0.177 0.000 2.427 86 F HA 0.503 5.023 4.527 -0.011 0.000 0.348 86 F C 0.399 176.343 175.800 0.241 0.000 1.125 86 F CA -0.968 57.169 58.000 0.229 0.000 0.989 86 F CB 1.561 40.717 39.000 0.259 0.000 1.165 86 F HN 0.223 nan 8.300 nan 0.000 0.442 87 K N 3.175 123.757 120.400 0.304 0.000 2.265 87 K HA 0.509 4.823 4.320 -0.010 0.000 0.267 87 K C -0.130 176.587 176.600 0.194 0.000 0.994 87 K CA -0.301 56.104 56.287 0.196 0.000 0.860 87 K CB 1.068 33.622 32.500 0.090 0.000 1.099 87 K HN 0.792 nan 8.250 nan 0.000 0.448 88 T N -0.148 114.505 114.554 0.165 0.000 2.889 88 T HA 0.177 4.521 4.350 -0.010 0.000 0.278 88 T C 1.116 175.769 174.700 -0.079 0.000 0.995 88 T CA -0.723 61.411 62.100 0.057 0.000 0.966 88 T CB 0.779 69.726 68.868 0.133 0.000 1.237 88 T HN 0.660 nan 8.240 nan 0.000 0.591 89 N N -0.087 118.453 118.700 -0.267 0.000 2.521 89 N HA -0.010 4.724 4.740 -0.010 0.000 0.188 89 N C 0.911 176.345 175.510 -0.127 0.000 1.146 89 N CA 0.380 53.279 53.050 -0.252 0.000 0.893 89 N CB -0.088 38.118 38.487 -0.468 0.000 0.975 89 N HN 0.662 nan 8.380 nan 0.000 0.451 90 K N -0.712 119.639 120.400 -0.081 0.000 2.443 90 K HA 0.188 4.502 4.320 -0.010 0.000 0.200 90 K C 0.361 176.926 176.600 -0.058 0.000 1.278 90 K CA 0.128 56.388 56.287 -0.045 0.000 0.925 90 K CB 1.118 33.612 32.500 -0.010 0.000 1.225 90 K HN 0.107 nan 8.250 nan 0.000 0.514 91 K N 0.502 120.859 120.400 -0.072 0.000 2.578 91 K HA 0.234 4.548 4.320 -0.010 0.000 0.287 91 K C -1.655 174.809 176.600 -0.226 0.000 1.010 91 K CA -0.508 55.662 56.287 -0.196 0.000 0.889 91 K CB 2.288 34.607 32.500 -0.302 0.000 1.514 91 K HN -0.207 nan 8.250 nan 0.000 0.424 92 T N 2.195 116.582 114.554 -0.279 0.000 2.771 92 T HA 0.408 4.752 4.350 -0.010 0.000 0.281 92 T C -1.420 173.104 174.700 -0.293 0.000 0.982 92 T CA -0.249 61.751 62.100 -0.168 0.000 0.978 92 T CB 0.142 68.950 68.868 -0.102 0.000 0.930 92 T HN 0.314 nan 8.240 nan 0.000 0.447 93 Y N 2.140 122.495 120.300 0.092 0.000 2.369 93 Y HA 0.616 5.160 4.550 -0.010 0.000 0.337 93 Y C 0.977 176.830 175.900 -0.078 0.000 0.961 93 Y CA -0.120 58.062 58.100 0.137 0.000 1.186 93 Y CB 1.292 39.961 38.460 0.348 0.000 1.139 93 Y HN 1.072 nan 8.280 nan 0.000 0.494 94 G N 3.391 111.964 108.800 -0.378 0.000 2.316 94 G HA2 0.001 3.955 3.960 -0.010 0.000 0.349 94 G HA3 0.001 3.955 3.960 -0.010 0.000 0.349 94 G C -3.090 171.519 174.900 -0.486 0.000 1.274 94 G CA -1.417 43.125 45.100 -0.929 0.000 1.018 94 G HN 0.406 nan 8.290 nan 0.000 0.486 95 P HA 0.499 nan 4.420 nan 0.000 0.275 95 P C -1.521 175.431 177.300 -0.579 0.000 1.227 95 P CA 0.088 62.937 63.100 -0.419 0.000 0.781 95 P CB 0.478 32.058 31.700 -0.200 0.000 0.906 96 Y N 1.076 121.254 120.300 -0.203 0.000 2.328 96 Y HA 0.562 5.106 4.550 -0.010 0.000 0.337 96 Y C 1.318 176.940 175.900 -0.464 0.000 0.966 96 Y CA 0.540 58.349 58.100 -0.484 0.000 1.136 96 Y CB 1.600 39.867 38.460 -0.321 0.000 1.170 96 Y HN 0.919 nan 8.280 nan 0.000 0.470 97 G N 0.712 109.194 108.800 -0.530 0.000 2.384 97 G HA2 -0.027 3.927 3.960 -0.010 0.000 0.200 97 G HA3 -0.027 3.927 3.960 -0.010 0.000 0.200 97 G C -1.873 173.016 174.900 -0.018 0.000 1.205 97 G CA -0.760 44.304 45.100 -0.060 0.000 1.116 97 G HN 0.511 nan 8.290 nan 0.000 0.547 98 V N 1.438 121.354 119.914 0.003 0.000 2.384 98 V HA 0.552 4.666 4.120 -0.010 0.000 0.287 98 V C 0.969 176.961 176.094 -0.170 0.000 1.020 98 V CA 0.322 62.585 62.300 -0.062 0.000 0.850 98 V CB 1.204 33.000 31.823 -0.045 0.000 0.987 98 V HN 1.426 nan 8.190 nan 0.000 0.436 99 T N 0.540 114.915 114.554 -0.299 0.000 4.313 99 T HA 0.310 4.655 4.350 -0.010 0.000 0.272 99 T C 0.168 174.325 174.700 -0.905 0.000 1.298 99 T CA -0.157 61.508 62.100 -0.725 0.000 1.124 99 T CB -0.040 68.501 68.868 -0.547 0.000 1.352 99 T HN 0.545 nan 8.240 nan 0.000 1.013 100 S N 0.710 116.043 115.700 -0.610 0.000 2.541 100 S HA 0.825 5.289 4.470 -0.010 0.000 0.280 100 S C 0.315 174.865 174.600 -0.083 0.000 1.112 100 S CA 0.459 58.463 58.200 -0.326 0.000 0.925 100 S CB 1.157 64.259 63.200 -0.163 0.000 1.067 100 S HN 1.415 nan 8.310 nan 0.000 0.479 101 G N 2.391 111.227 108.800 0.059 0.000 2.358 101 G HA2 -0.021 3.933 3.960 -0.010 0.000 0.198 101 G HA3 -0.021 3.933 3.960 -0.010 0.000 0.198 101 G C -0.773 174.309 174.900 0.302 0.000 1.220 101 G CA -0.181 45.026 45.100 0.178 0.000 1.187 101 G HN 1.006 nan 8.290 nan 0.000 0.544 102 T N 4.508 119.231 114.554 0.282 0.000 2.758 102 T HA 0.655 4.999 4.350 -0.010 0.000 0.285 102 T C -2.265 172.497 174.700 0.104 0.000 0.981 102 T CA -0.527 61.688 62.100 0.191 0.000 0.965 102 T CB 2.125 71.067 68.868 0.124 0.000 0.927 102 T HN 0.567 nan 8.240 nan 0.000 0.448 103 P HA 0.432 nan 4.420 nan 0.000 0.274 103 P C -1.025 176.174 177.300 -0.169 0.000 1.237 103 P CA -0.459 62.277 63.100 -0.607 0.000 0.793 103 P CB 0.576 31.839 31.700 -0.729 0.000 0.977 104 F N -0.733 119.055 119.950 -0.270 0.000 2.668 104 F HA 0.682 5.203 4.527 -0.011 0.000 0.309 104 F C -1.481 174.254 175.800 -0.108 0.000 1.117 104 F CA -1.104 56.816 58.000 -0.133 0.000 0.951 104 F CB 1.568 40.524 39.000 -0.073 0.000 1.323 104 F HN 0.524 nan 8.300 nan 0.000 0.451 105 N N 1.433 120.167 118.700 0.056 0.000 2.504 105 N HA 0.575 5.309 4.740 -0.010 0.000 0.268 105 N C -2.596 172.983 175.510 0.114 0.000 1.184 105 N CA -1.081 51.956 53.050 -0.022 0.000 0.875 105 N CB 2.460 40.876 38.487 -0.119 0.000 1.630 105 N HN 0.965 nan 8.380 nan 0.000 0.486 106 L N 1.500 122.804 121.223 0.134 0.000 2.401 106 L HA 0.663 4.997 4.340 -0.010 0.000 0.263 106 L C -2.910 174.027 176.870 0.112 0.000 1.004 106 L CA -1.505 53.413 54.840 0.131 0.000 0.881 106 L CB 1.215 43.379 42.059 0.174 0.000 1.219 106 L HN 0.539 nan 8.230 nan 0.000 0.441 107 P HA 0.456 nan 4.420 nan 0.000 0.286 107 P C -1.002 176.351 177.300 0.088 0.000 1.261 107 P CA -0.141 63.006 63.100 0.078 0.000 0.821 107 P CB 1.278 33.008 31.700 0.050 0.000 1.013 108 I N 1.744 122.379 120.570 0.108 0.000 2.410 108 I HA 0.251 4.415 4.170 -0.010 0.000 0.286 108 I C 1.346 177.526 176.117 0.105 0.000 1.009 108 I CA -0.308 61.057 61.300 0.109 0.000 1.111 108 I CB 2.187 40.272 38.000 0.141 0.000 1.262 108 I HN 0.429 nan 8.210 nan 0.000 0.443 109 E N 4.310 124.558 120.200 0.079 0.000 2.140 109 E HA -0.015 4.329 4.350 -0.010 0.000 0.191 109 E C 0.142 176.787 176.600 0.074 0.000 0.973 109 E CA 0.645 57.088 56.400 0.072 0.000 0.829 109 E CB 0.488 30.218 29.700 0.050 0.000 0.781 109 E HN 0.615 nan 8.360 nan 0.000 0.466 110 N N -0.849 117.887 118.700 0.061 0.000 2.425 110 N HA 0.434 5.168 4.740 -0.010 0.000 0.289 110 N C -1.074 174.457 175.510 0.036 0.000 1.074 110 N CA 0.545 53.620 53.050 0.043 0.000 0.905 110 N CB 2.031 40.535 38.487 0.027 0.000 1.586 110 N HN 0.252 nan 8.380 nan 0.000 0.490 111 G N 0.786 109.597 108.800 0.018 0.000 2.354 111 G HA2 0.154 4.108 3.960 -0.010 0.000 0.582 111 G HA3 0.154 4.108 3.960 -0.010 0.000 0.582 111 G C -2.126 172.789 174.900 0.024 0.000 1.316 111 G CA -0.834 44.276 45.100 0.017 0.000 0.995 111 G HN 0.539 nan 8.290 nan 0.000 0.573 112 L N -0.401 120.846 121.223 0.041 0.000 2.409 112 L HA 0.629 4.963 4.340 -0.010 0.000 0.262 112 L C 0.115 177.052 176.870 0.113 0.000 0.992 112 L CA -1.060 53.827 54.840 0.078 0.000 0.817 112 L CB 2.355 44.444 42.059 0.050 0.000 1.350 112 L HN 0.558 nan 8.230 nan 0.000 0.411 113 I N 2.447 123.108 120.570 0.152 0.000 2.416 113 I HA 0.104 4.268 4.170 -0.010 0.000 0.288 113 I C 0.756 176.957 176.117 0.141 0.000 1.051 113 I CA -0.167 61.203 61.300 0.117 0.000 1.375 113 I CB 1.297 39.373 38.000 0.126 0.000 1.407 113 I HN 0.449 nan 8.210 nan 0.000 0.516 114 V N 2.384 122.376 119.914 0.132 0.000 3.166 114 V HA 0.710 4.824 4.120 -0.010 0.000 0.332 114 V C 0.256 176.468 176.094 0.197 0.000 1.434 114 V CA -0.005 62.408 62.300 0.190 0.000 1.121 114 V CB 0.029 31.928 31.823 0.128 0.000 1.062 114 V HN 0.869 nan 8.190 nan 0.000 0.489 115 G N -0.233 108.665 108.800 0.165 0.000 2.411 115 G HA2 0.568 4.523 3.960 -0.010 0.000 0.295 115 G HA3 0.568 4.523 3.960 -0.010 0.000 0.295 115 G C -1.861 173.170 174.900 0.220 0.000 1.542 115 G CA -0.578 44.648 45.100 0.210 0.000 0.814 115 G HN 0.112 nan 8.290 nan 0.000 0.557 116 F N 0.271 120.617 119.950 0.661 0.000 2.588 116 F HA 0.805 5.327 4.527 -0.008 0.000 0.314 116 F C 0.349 176.491 175.800 0.569 0.000 1.069 116 F CA -0.688 57.719 58.000 0.679 0.000 0.931 116 F CB 3.076 42.565 39.000 0.815 0.000 1.260 116 F HN 0.711 nan 8.300 nan 0.000 0.465 117 K N 0.526 121.210 120.400 0.472 0.000 2.555 117 K HA 0.960 5.274 4.320 -0.010 0.000 0.279 117 K C -0.871 175.387 176.600 -0.569 0.000 0.986 117 K CA -1.001 55.202 56.287 -0.140 0.000 0.880 117 K CB 2.598 35.132 32.500 0.057 0.000 1.474 117 K HN 0.872 nan 8.250 nan 0.000 0.433 118 G N -0.043 107.982 108.800 -1.290 0.000 2.441 118 G HA2 0.381 4.336 3.960 -0.010 0.000 0.225 118 G HA3 0.381 4.336 3.960 -0.010 0.000 0.225 118 G C -1.628 172.695 174.900 -0.962 0.000 1.200 118 G CA -0.074 44.499 45.100 -0.879 0.000 0.947 118 G HN 0.821 nan 8.290 nan 0.000 0.484 119 S N -0.997 114.254 115.700 -0.749 0.000 2.542 119 S HA 0.696 5.160 4.470 -0.010 0.000 0.276 119 S C -1.725 172.725 174.600 -0.248 0.000 1.148 119 S CA -0.621 57.303 58.200 -0.459 0.000 0.886 119 S CB 1.076 63.803 63.200 -0.788 0.000 1.109 119 S HN 0.832 nan 8.310 nan 0.000 0.458 120 I N 3.814 124.298 120.570 -0.143 0.000 2.499 120 I HA 0.548 4.712 4.170 -0.010 0.000 0.288 120 I C 0.830 176.597 176.117 -0.583 0.000 1.048 120 I CA -0.703 60.444 61.300 -0.255 0.000 1.062 120 I CB 2.057 39.950 38.000 -0.179 0.000 1.238 120 I HN 0.801 nan 8.210 nan 0.000 0.426 121 G N 3.498 111.869 108.800 -0.716 0.000 2.887 121 G HA2 0.138 4.092 3.960 -0.010 0.000 0.210 121 G HA3 0.138 4.092 3.960 -0.010 0.000 0.210 121 G C 0.688 174.888 174.900 -1.167 0.000 1.964 121 G CA 0.216 44.515 45.100 -1.335 0.000 0.738 121 G HN 0.556 nan 8.290 nan 0.000 0.790 122 Y N -1.068 118.768 120.300 -0.772 0.000 2.314 122 Y HA 0.089 4.633 4.550 -0.010 0.000 0.293 122 Y C 0.930 176.190 175.900 -1.066 0.000 1.129 122 Y CA 0.213 57.727 58.100 -0.977 0.000 1.201 122 Y CB 0.293 37.782 38.460 -1.618 0.000 0.999 122 Y HN 0.138 nan 8.280 nan 0.000 0.541 123 W N -1.267 120.061 121.300 0.048 0.000 3.040 123 W HA 0.319 4.973 4.660 -0.011 0.000 0.344 123 W C -1.209 175.253 176.519 -0.096 0.000 1.201 123 W CA -1.753 55.599 57.345 0.012 0.000 1.119 123 W CB 0.454 29.991 29.460 0.128 0.000 1.478 123 W HN -0.467 nan 8.180 nan 0.000 0.586 124 L N 2.985 124.304 121.223 0.161 0.000 2.530 124 L HA 0.042 4.376 4.340 -0.010 0.000 0.273 124 L C 1.024 177.936 176.870 0.071 0.000 1.141 124 L CA 0.979 55.842 54.840 0.039 0.000 0.905 124 L CB -0.203 41.862 42.059 0.009 0.000 1.202 124 L HN 0.243 nan 8.230 nan 0.000 0.473 125 D N 4.497 124.864 120.400 -0.054 0.000 2.103 125 D HA -0.057 4.577 4.640 -0.010 0.000 0.199 125 D C -0.296 176.067 176.300 0.106 0.000 0.978 125 D CA 1.849 55.845 54.000 -0.006 0.000 0.829 125 D CB 0.050 40.764 40.800 -0.142 0.000 0.981 125 D HN 0.626 nan 8.370 nan 0.000 0.464 126 Y N -1.450 118.895 120.300 0.075 0.000 2.741 126 Y HA 0.479 5.024 4.550 -0.009 0.000 0.339 126 Y C -1.535 174.442 175.900 0.130 0.000 1.226 126 Y CA -2.152 55.982 58.100 0.056 0.000 1.072 126 Y CB 0.503 38.930 38.460 -0.056 0.000 1.331 126 Y HN -0.120 nan 8.280 nan 0.000 0.453 127 F N -1.089 118.924 119.950 0.105 0.000 2.693 127 F HA 0.912 5.435 4.527 -0.007 0.000 0.309 127 F C -1.492 174.350 175.800 0.070 0.000 1.129 127 F CA -1.164 56.857 58.000 0.035 0.000 0.948 127 F CB 1.652 40.645 39.000 -0.011 0.000 1.315 127 F HN 0.591 nan 8.300 nan 0.000 0.447 128 S N 1.950 117.667 115.700 0.029 0.000 2.667 128 S HA 0.848 5.312 4.470 -0.010 0.000 0.292 128 S C -1.086 173.593 174.600 0.131 0.000 1.126 128 S CA -0.956 57.185 58.200 -0.099 0.000 0.881 128 S CB 1.991 65.116 63.200 -0.124 0.000 1.132 128 S HN 0.690 nan 8.310 nan 0.000 0.492 129 M N 1.685 121.293 119.600 0.012 0.000 2.393 129 M HA 0.450 4.924 4.480 -0.010 0.000 0.299 129 M C -1.835 174.456 176.300 -0.016 0.000 1.103 129 M CA -0.490 54.825 55.300 0.026 0.000 0.910 129 M CB 1.740 34.354 32.600 0.023 0.000 1.659 129 M HN 0.581 nan 8.290 nan 0.000 0.445 130 Y N 2.914 123.169 120.300 -0.075 0.000 2.316 130 Y HA 0.543 5.089 4.550 -0.008 0.000 0.331 130 Y C -0.284 175.597 175.900 -0.032 0.000 1.083 130 Y CA -0.135 57.942 58.100 -0.038 0.000 1.206 130 Y CB 0.715 39.163 38.460 -0.020 0.000 1.195 130 Y HN 0.466 nan 8.280 nan 0.000 0.497 131 L N 2.638 123.928 121.223 0.111 0.000 2.362 131 L HA 0.708 5.042 4.340 -0.010 0.000 0.271 131 L C -0.184 176.729 176.870 0.072 0.000 1.002 131 L CA -0.619 54.268 54.840 0.079 0.000 0.818 131 L CB 2.132 44.218 42.059 0.045 0.000 1.298 131 L HN 0.630 nan 8.230 nan 0.000 0.420 132 S N 1.437 117.175 115.700 0.062 0.000 2.643 132 S HA 0.688 5.152 4.470 -0.010 0.000 0.270 132 S C -1.038 173.579 174.600 0.029 0.000 1.166 132 S CA -0.573 57.653 58.200 0.044 0.000 0.815 132 S CB 1.418 64.646 63.200 0.047 0.000 1.139 132 S HN 0.449 nan 8.310 nan 0.000 0.472 133 L N 0.000 121.232 121.223 0.016 0.000 2.949 133 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 133 L CA 0.000 54.841 54.840 0.001 0.000 0.813 133 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502