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 1uh0_1_A 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 -0.001 0.000 0.244 1 G C 0.000 174.952 174.900 0.087 0.000 0.946 1 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 2 K N 0.500 120.958 120.400 0.096 0.000 2.262 2 K HA 0.641 4.961 4.320 -0.001 0.000 0.282 2 K C 0.501 177.176 176.600 0.125 0.000 1.066 2 K CA -0.259 56.139 56.287 0.185 0.000 0.901 2 K CB 0.957 33.636 32.500 0.299 0.000 1.089 2 K HN 0.792 nan 8.250 nan 0.000 0.476 3 A N 4.102 126.988 122.820 0.110 0.000 2.386 3 A HA 0.447 4.766 4.320 -0.001 0.000 0.248 3 A C -0.519 177.150 177.584 0.142 0.000 1.082 3 A CA -0.303 51.773 52.037 0.064 0.000 0.789 3 A CB -0.084 18.955 19.000 0.065 0.000 1.025 3 A HN 0.723 nan 8.150 nan 0.000 0.490 4 F N -0.951 118.956 119.950 -0.072 0.000 2.626 4 F HA 0.755 5.281 4.527 -0.001 0.000 0.311 4 F C -1.056 174.738 175.800 -0.010 0.000 1.088 4 F CA -1.313 56.617 58.000 -0.117 0.000 0.949 4 F CB 1.861 40.518 39.000 -0.572 0.000 1.322 4 F HN 0.499 nan 8.300 nan 0.000 0.461 5 D N 1.205 121.692 120.400 0.145 0.000 2.354 5 D HA 0.239 4.879 4.640 -0.001 0.000 0.230 5 D C -0.586 175.902 176.300 0.314 0.000 1.361 5 D CA -0.292 53.801 54.000 0.155 0.000 0.992 5 D CB 0.915 41.784 40.800 0.116 0.000 1.409 5 D HN 0.521 nan 8.370 nan 0.000 0.573 6 D N 2.703 123.374 120.400 0.451 0.000 2.224 6 D HA 0.177 4.817 4.640 -0.001 0.000 0.205 6 D C 1.394 177.795 176.300 0.169 0.000 0.965 6 D CA 1.610 55.870 54.000 0.433 0.000 0.852 6 D CB 0.046 41.210 40.800 0.606 0.000 0.947 6 D HN 0.711 nan 8.370 nan 0.000 0.494 7 G N 0.109 108.845 108.800 -0.108 0.000 2.627 7 G HA2 0.109 4.068 3.960 -0.001 0.000 0.214 7 G HA3 0.109 4.068 3.960 -0.001 0.000 0.214 7 G C -0.538 173.755 174.900 -1.012 0.000 1.331 7 G CA -0.305 44.451 45.100 -0.573 0.000 0.891 7 G HN 0.516 nan 8.290 nan 0.000 0.539 8 A N -0.799 121.413 122.820 -1.013 0.000 2.312 8 A HA 0.980 5.299 4.320 -0.001 0.000 0.328 8 A C -0.549 176.463 177.584 -0.953 0.000 1.158 8 A CA -0.153 51.420 52.037 -0.774 0.000 0.821 8 A CB 0.919 19.640 19.000 -0.464 0.000 1.170 8 A HN 1.366 nan 8.150 nan 0.000 0.490 9 F N -0.933 118.805 119.950 -0.353 0.000 2.922 9 F HA 0.464 4.990 4.527 -0.001 0.000 0.345 9 F C 1.564 177.310 175.800 -0.091 0.000 1.209 9 F CA -0.227 57.617 58.000 -0.260 0.000 1.018 9 F CB 0.960 39.767 39.000 -0.323 0.000 1.472 9 F HN 0.458 nan 8.300 nan 0.000 0.521 10 T N -0.423 114.246 114.554 0.192 0.000 3.014 10 T HA 0.441 4.791 4.350 -0.001 0.000 0.263 10 T C 0.463 175.291 174.700 0.214 0.000 1.078 10 T CA 1.014 63.209 62.100 0.158 0.000 1.135 10 T CB -0.083 68.882 68.868 0.161 0.000 0.895 10 T HN 0.851 nan 8.240 nan 0.000 0.480 11 G N 0.053 108.987 108.800 0.224 0.000 2.340 11 G HA2 0.530 4.489 3.960 -0.001 0.000 0.299 11 G HA3 0.530 4.489 3.960 -0.001 0.000 0.299 11 G C -2.163 172.822 174.900 0.142 0.000 1.291 11 G CA -1.002 44.238 45.100 0.234 0.000 0.841 11 G HN 0.204 nan 8.290 nan 0.000 0.500 12 I N 0.297 120.919 120.570 0.085 0.000 2.465 12 I HA 0.464 4.634 4.170 -0.001 0.000 0.291 12 I C 0.891 176.912 176.117 -0.160 0.000 1.014 12 I CA -0.753 60.526 61.300 -0.036 0.000 1.093 12 I CB 2.568 40.621 38.000 0.087 0.000 1.267 12 I HN 0.602 nan 8.210 nan 0.000 0.431 13 R N 2.521 122.847 120.500 -0.290 0.000 2.164 13 R HA 0.253 4.593 4.340 -0.001 0.000 0.198 13 R C 0.145 176.331 176.300 -0.189 0.000 1.028 13 R CA 0.289 56.239 56.100 -0.250 0.000 1.083 13 R CB 0.769 30.878 30.300 -0.317 0.000 1.026 13 R HN 0.607 nan 8.270 nan 0.000 0.514 14 E N 0.473 120.511 120.200 -0.271 0.000 2.352 14 E HA 0.336 4.686 4.350 -0.001 0.000 0.280 14 E C -1.549 174.806 176.600 -0.409 0.000 0.930 14 E CA -0.470 55.752 56.400 -0.297 0.000 0.765 14 E CB 1.828 31.381 29.700 -0.245 0.000 1.219 14 E HN -0.028 nan 8.360 nan 0.000 0.434 15 I N 3.322 123.615 120.570 -0.462 0.000 2.436 15 I HA 0.372 4.542 4.170 -0.001 0.000 0.289 15 I C -0.701 175.087 176.117 -0.548 0.000 1.010 15 I CA -0.925 60.011 61.300 -0.607 0.000 1.098 15 I CB 1.755 39.313 38.000 -0.737 0.000 1.266 15 I HN 0.342 nan 8.210 nan 0.000 0.434 16 N N 7.752 126.104 118.700 -0.580 0.000 2.479 16 N HA 0.568 5.308 4.740 -0.001 0.000 0.261 16 N C -1.194 174.039 175.510 -0.461 0.000 0.979 16 N CA -0.465 52.320 53.050 -0.442 0.000 0.930 16 N CB 2.347 40.622 38.487 -0.355 0.000 1.172 16 N HN 0.365 nan 8.380 nan 0.000 0.499 17 L N -0.488 120.529 121.223 -0.343 0.000 2.303 17 L HA 0.850 5.189 4.340 -0.001 0.000 0.256 17 L C 0.042 176.846 176.870 -0.110 0.000 1.034 17 L CA -0.939 53.776 54.840 -0.209 0.000 0.832 17 L CB 1.571 43.578 42.059 -0.086 0.000 1.403 17 L HN 0.375 nan 8.230 nan 0.000 0.419 18 S N -0.467 115.202 115.700 -0.052 0.000 2.570 18 S HA 0.928 5.397 4.470 -0.001 0.000 0.286 18 S C -1.086 173.588 174.600 0.123 0.000 1.099 18 S CA -0.471 57.737 58.200 0.013 0.000 0.913 18 S CB 1.609 64.777 63.200 -0.053 0.000 1.085 18 S HN 1.280 nan 8.310 nan 0.000 0.480 19 Y N -0.801 119.589 120.300 0.151 0.000 2.689 19 Y HA 0.680 5.229 4.550 -0.001 0.000 0.333 19 Y C -1.290 174.887 175.900 0.461 0.000 1.190 19 Y CA -1.190 57.084 58.100 0.291 0.000 1.063 19 Y CB 1.111 39.697 38.460 0.208 0.000 1.294 19 Y HN 0.831 nan 8.280 nan 0.000 0.466 20 N N 0.938 119.909 118.700 0.452 0.000 2.480 20 N HA 0.201 4.940 4.740 -0.001 0.000 0.289 20 N C -0.444 175.241 175.510 0.291 0.000 1.073 20 N CA -0.668 52.513 53.050 0.219 0.000 0.885 20 N CB 1.675 40.282 38.487 0.200 0.000 1.421 20 N HN 0.905 nan 8.380 nan 0.000 0.503 21 K N 1.870 122.419 120.400 0.248 0.000 2.585 21 K HA -0.069 4.250 4.320 -0.001 0.000 0.194 21 K C 0.663 177.336 176.600 0.121 0.000 1.037 21 K CA 1.096 57.526 56.287 0.239 0.000 0.964 21 K CB 0.289 32.921 32.500 0.220 0.000 0.787 21 K HN 0.577 nan 8.250 nan 0.000 0.488 22 E N 0.536 120.791 120.200 0.091 0.000 2.389 22 E HA -0.033 4.317 4.350 -0.001 0.000 0.199 22 E C 1.285 177.896 176.600 0.017 0.000 0.978 22 E CA 1.072 57.499 56.400 0.046 0.000 0.912 22 E CB 0.634 30.357 29.700 0.039 0.000 0.907 22 E HN 0.556 nan 8.360 nan 0.000 0.494 23 T N -1.599 112.979 114.554 0.040 0.000 3.422 23 T HA 0.652 5.001 4.350 -0.001 0.000 0.192 23 T C 0.639 175.237 174.700 -0.169 0.000 0.857 23 T CA 0.235 62.274 62.100 -0.101 0.000 1.400 23 T CB 0.463 69.311 68.868 -0.035 0.000 1.864 23 T HN 0.067 nan 8.240 nan 0.000 0.415 24 A N -0.182 122.609 122.820 -0.048 0.000 2.588 24 A HA 0.631 4.950 4.320 -0.001 0.000 0.309 24 A C -1.430 176.344 177.584 0.316 0.000 1.173 24 A CA -0.882 51.181 52.037 0.043 0.000 0.631 24 A CB 0.083 18.976 19.000 -0.179 0.000 1.364 24 A HN 0.486 nan 8.150 nan 0.000 0.526 25 I N 1.452 122.164 120.570 0.237 0.000 2.588 25 I HA 0.335 4.504 4.170 -0.001 0.000 0.283 25 I C 1.315 177.446 176.117 0.023 0.000 1.119 25 I CA 1.148 62.553 61.300 0.174 0.000 1.419 25 I CB 0.345 38.403 38.000 0.097 0.000 1.394 25 I HN 0.875 nan 8.210 nan 0.000 0.562 26 G N 5.964 114.521 108.800 -0.405 0.000 2.571 26 G HA2 0.070 4.029 3.960 -0.001 0.000 0.225 26 G HA3 0.070 4.029 3.960 -0.001 0.000 0.225 26 G C 0.078 174.629 174.900 -0.582 0.000 1.731 26 G CA -0.066 44.364 45.100 -1.116 0.000 0.858 26 G HN 0.560 nan 8.290 nan 0.000 0.611 27 D N -0.268 119.843 120.400 -0.481 0.000 2.312 27 D HA 0.519 5.158 4.640 -0.001 0.000 0.248 27 D C -1.543 174.704 176.300 -0.088 0.000 1.086 27 D CA 0.097 53.955 54.000 -0.238 0.000 0.948 27 D CB 2.393 43.068 40.800 -0.208 0.000 1.162 27 D HN 0.031 nan 8.370 nan 0.000 0.446 28 F N 1.003 120.789 119.950 -0.272 0.000 2.573 28 F HA 0.226 4.753 4.527 -0.001 0.000 0.316 28 F C -1.134 174.493 175.800 -0.288 0.000 1.148 28 F CA -0.455 57.378 58.000 -0.277 0.000 0.940 28 F CB 1.733 40.569 39.000 -0.273 0.000 1.214 28 F HN 0.024 nan 8.300 nan 0.000 0.448 29 Q N 5.150 124.467 119.800 -0.805 0.000 2.320 29 Q HA 0.611 4.950 4.340 -0.001 0.000 0.272 29 Q C -2.256 173.297 176.000 -0.745 0.000 1.023 29 Q CA -0.555 54.880 55.803 -0.614 0.000 0.855 29 Q CB 2.804 31.275 28.738 -0.445 0.000 1.367 29 Q HN 0.571 nan 8.270 nan 0.000 0.406 30 V N 2.223 121.794 119.914 -0.572 0.000 2.735 30 V HA 0.554 4.674 4.120 -0.001 0.000 0.310 30 V C -0.406 175.334 176.094 -0.590 0.000 1.061 30 V CA -0.804 61.082 62.300 -0.690 0.000 0.913 30 V CB 2.197 33.489 31.823 -0.885 0.000 1.005 30 V HN 0.578 nan 8.190 nan 0.000 0.428 31 V N 4.592 124.175 119.914 -0.552 0.000 2.294 31 V HA 0.415 4.534 4.120 -0.001 0.000 0.272 31 V C -0.634 175.215 176.094 -0.408 0.000 1.027 31 V CA -0.499 61.580 62.300 -0.368 0.000 0.823 31 V CB 0.395 32.052 31.823 -0.278 0.000 1.030 31 V HN 0.723 nan 8.190 nan 0.000 0.457 32 Y N 2.034 122.173 120.300 -0.269 0.000 2.340 32 Y HA 0.444 4.994 4.550 -0.001 0.000 0.327 32 Y C 0.546 176.293 175.900 -0.255 0.000 1.321 32 Y CA -0.676 57.231 58.100 -0.322 0.000 1.433 32 Y CB 0.691 38.732 38.460 -0.699 0.000 1.373 32 Y HN 0.597 nan 8.280 nan 0.000 0.538 33 D N 0.531 120.894 120.400 -0.062 0.000 2.308 33 D HA 0.368 5.007 4.640 -0.001 0.000 0.242 33 D C -1.804 174.550 176.300 0.091 0.000 1.059 33 D CA -0.467 53.447 54.000 -0.142 0.000 0.830 33 D CB 0.980 41.467 40.800 -0.521 0.000 1.161 33 D HN 0.317 nan 8.370 nan 0.000 0.494 34 L N 4.324 125.627 121.223 0.133 0.000 2.337 34 L HA 0.452 4.791 4.340 -0.001 0.000 0.269 34 L C -0.615 176.326 176.870 0.118 0.000 1.018 34 L CA -0.284 54.652 54.840 0.161 0.000 0.876 34 L CB -0.182 41.994 42.059 0.196 0.000 1.236 34 L HN 0.667 nan 8.230 nan 0.000 0.436 35 N N 3.997 122.763 118.700 0.110 0.000 2.714 35 N HA -0.193 4.547 4.740 -0.001 0.000 0.253 35 N C 0.968 176.549 175.510 0.118 0.000 1.024 35 N CA 0.856 53.968 53.050 0.102 0.000 0.726 35 N CB -1.031 37.496 38.487 0.066 0.000 0.908 35 N HN 1.139 nan 8.380 nan 0.000 0.542 36 G N -2.271 106.626 108.800 0.163 0.000 2.195 36 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.246 36 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.246 36 G C 0.076 175.057 174.900 0.134 0.000 0.984 36 G CA 0.327 45.533 45.100 0.176 0.000 0.633 36 G HN 0.543 nan 8.290 nan 0.000 0.525 37 S N 1.372 117.135 115.700 0.105 0.000 2.503 37 S HA 0.690 5.160 4.470 -0.001 0.000 0.301 37 S C -2.675 171.965 174.600 0.065 0.000 1.087 37 S CA -1.118 57.132 58.200 0.083 0.000 1.042 37 S CB 2.405 65.660 63.200 0.091 0.000 1.043 37 S HN 0.103 nan 8.310 nan 0.000 0.489 38 P HA 0.203 nan 4.420 nan 0.000 0.271 38 P C -1.559 175.777 177.300 0.059 0.000 1.216 38 P CA -0.025 63.071 63.100 -0.006 0.000 0.771 38 P CB 0.180 31.854 31.700 -0.043 0.000 0.864 39 Y N 3.577 123.837 120.300 -0.067 0.000 2.332 39 Y HA 0.366 4.915 4.550 -0.001 0.000 0.326 39 Y C -0.824 175.024 175.900 -0.086 0.000 0.978 39 Y CA -0.976 57.099 58.100 -0.041 0.000 1.205 39 Y CB 1.138 39.603 38.460 0.009 0.000 1.131 39 Y HN 0.020 nan 8.280 nan 0.000 0.462 40 V N 7.187 126.863 119.914 -0.397 0.000 2.397 40 V HA 0.291 4.410 4.120 -0.001 0.000 0.262 40 V C 1.005 176.936 176.094 -0.272 0.000 1.047 40 V CA 0.188 62.311 62.300 -0.295 0.000 1.003 40 V CB 0.052 31.710 31.823 -0.274 0.000 1.037 40 V HN 0.977 nan 8.190 nan 0.000 0.480 41 G N 3.771 112.544 108.800 -0.045 0.000 2.606 41 G HA2 0.264 4.223 3.960 -0.001 0.000 0.252 41 G HA3 0.264 4.223 3.960 -0.001 0.000 0.252 41 G C -0.109 174.745 174.900 -0.076 0.000 1.206 41 G CA -0.336 44.830 45.100 0.111 0.000 0.861 41 G HN 0.734 nan 8.290 nan 0.000 0.561 42 Q N -0.121 119.647 119.800 -0.053 0.000 2.337 42 Q HA -0.002 4.337 4.340 -0.001 0.000 0.270 42 Q C -0.118 175.520 176.000 -0.603 0.000 1.002 42 Q CA -0.432 55.228 55.803 -0.238 0.000 0.888 42 Q CB 0.385 29.060 28.738 -0.103 0.000 1.222 42 Q HN 0.498 nan 8.270 nan 0.000 0.400 43 N N 2.896 121.324 118.700 -0.453 0.000 2.401 43 N HA 0.034 4.773 4.740 -0.001 0.000 0.255 43 N C -1.431 173.794 175.510 -0.476 0.000 1.110 43 N CA -0.078 52.695 53.050 -0.461 0.000 0.949 43 N CB 0.401 38.725 38.487 -0.271 0.000 1.110 43 N HN 0.470 nan 8.380 nan 0.000 0.490 44 H N 3.091 122.023 119.070 -0.230 0.000 2.782 44 H HA 0.254 4.809 4.556 -0.001 0.000 0.285 44 H C -0.040 175.162 175.328 -0.210 0.000 1.093 44 H CA -0.032 55.855 56.048 -0.268 0.000 1.410 44 H CB 0.543 29.930 29.762 -0.627 0.000 1.439 44 H HN 0.375 nan 8.280 nan 0.000 0.469 45 K N 1.263 121.637 120.400 -0.043 0.000 2.156 45 K HA 0.299 4.618 4.320 -0.001 0.000 0.250 45 K C 0.381 176.946 176.600 -0.059 0.000 0.955 45 K CA -0.780 55.469 56.287 -0.063 0.000 0.855 45 K CB 2.191 34.670 32.500 -0.035 0.000 1.101 45 K HN 0.403 nan 8.250 nan 0.000 0.434 46 S N 0.841 116.473 115.700 -0.113 0.000 2.585 46 S HA 0.079 4.548 4.470 -0.001 0.000 0.273 46 S C 0.816 175.446 174.600 0.050 0.000 1.339 46 S CA -0.457 57.655 58.200 -0.146 0.000 1.028 46 S CB 0.186 63.300 63.200 -0.143 0.000 0.906 46 S HN 0.455 nan 8.310 nan 0.000 0.528 47 F N 2.663 122.556 119.950 -0.095 0.000 2.365 47 F HA 0.143 4.670 4.527 -0.000 0.000 0.300 47 F C 1.107 176.775 175.800 -0.220 0.000 1.090 47 F CA 0.071 58.003 58.000 -0.113 0.000 1.408 47 F CB -1.054 37.923 39.000 -0.039 0.000 1.060 47 F HN 0.545 nan 8.300 nan 0.000 0.534 48 I N -3.005 117.505 120.570 -0.101 0.000 3.237 48 I HA 0.681 4.850 4.170 -0.001 0.000 0.308 48 I C 0.266 176.381 176.117 -0.002 0.000 1.093 48 I CA -0.786 60.396 61.300 -0.197 0.000 1.001 48 I CB 1.865 39.562 38.000 -0.506 0.000 1.245 48 I HN -0.119 nan 8.210 nan 0.000 0.485 49 T N -2.573 111.918 114.554 -0.105 0.000 2.762 49 T HA 0.711 5.060 4.350 -0.001 0.000 0.272 49 T C 0.618 175.130 174.700 -0.314 0.000 0.982 49 T CA -0.348 61.714 62.100 -0.064 0.000 1.013 49 T CB 0.964 69.800 68.868 -0.052 0.000 1.309 49 T HN 1.841 nan 8.240 nan 0.000 0.572 50 G N -0.143 108.517 108.800 -0.234 0.000 2.131 50 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.201 50 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.201 50 G C -0.293 174.357 174.900 -0.415 0.000 1.000 50 G CA -0.342 44.568 45.100 -0.317 0.000 0.680 50 G HN 0.621 nan 8.290 nan 0.000 0.514 51 F N 0.550 120.456 119.950 -0.073 0.000 2.411 51 F HA 0.690 5.217 4.527 -0.001 0.000 0.324 51 F C 1.021 176.711 175.800 -0.182 0.000 1.086 51 F CA -0.388 57.546 58.000 -0.111 0.000 1.028 51 F CB 1.474 40.435 39.000 -0.065 0.000 1.284 51 F HN -0.074 nan 8.300 nan 0.000 0.501 52 T N 4.021 118.499 114.554 -0.127 0.000 2.756 52 T HA 0.300 4.650 4.350 -0.001 0.000 0.290 52 T C -2.567 172.038 174.700 -0.158 0.000 0.985 52 T CA -1.361 60.594 62.100 -0.240 0.000 0.955 52 T CB 0.970 69.544 68.868 -0.489 0.000 0.930 52 T HN 0.210 nan 8.240 nan 0.000 0.451 53 P HA 0.368 nan 4.420 nan 0.000 0.272 53 P C -1.044 176.241 177.300 -0.025 0.000 1.223 53 P CA -0.358 62.715 63.100 -0.045 0.000 0.784 53 P CB 0.973 32.640 31.700 -0.055 0.000 0.923 54 V N 2.527 122.395 119.914 -0.078 0.000 2.733 54 V HA 0.366 4.486 4.120 -0.001 0.000 0.306 54 V C -0.046 175.928 176.094 -0.200 0.000 1.084 54 V CA -0.628 61.592 62.300 -0.133 0.000 0.905 54 V CB 2.147 33.775 31.823 -0.327 0.000 1.010 54 V HN 0.546 nan 8.190 nan 0.000 0.424 55 K N 4.780 125.090 120.400 -0.150 0.000 2.274 55 K HA 0.690 5.010 4.320 -0.001 0.000 0.262 55 K C -1.311 175.192 176.600 -0.162 0.000 0.961 55 K CA -0.611 55.571 56.287 -0.176 0.000 0.833 55 K CB 1.370 33.793 32.500 -0.128 0.000 1.102 55 K HN 0.694 nan 8.250 nan 0.000 0.436 56 I N 3.612 124.023 120.570 -0.265 0.000 2.388 56 I HA 0.129 4.299 4.170 -0.001 0.000 0.281 56 I C -0.537 175.384 176.117 -0.326 0.000 1.046 56 I CA -0.513 60.588 61.300 -0.332 0.000 1.187 56 I CB 1.661 39.335 38.000 -0.544 0.000 1.351 56 I HN 0.465 nan 8.210 nan 0.000 0.472 57 S N 7.083 122.672 115.700 -0.184 0.000 2.430 57 S HA 0.509 4.979 4.470 -0.001 0.000 0.289 57 S C 0.015 174.561 174.600 -0.088 0.000 1.143 57 S CA -0.540 57.584 58.200 -0.126 0.000 1.067 57 S CB 0.558 63.725 63.200 -0.055 0.000 0.964 57 S HN 0.363 nan 8.310 nan 0.000 0.485 58 L N 2.444 123.613 121.223 -0.090 0.000 2.357 58 L HA 0.363 4.702 4.340 -0.001 0.000 0.273 58 L C 0.799 177.720 176.870 0.085 0.000 1.080 58 L CA -0.668 54.170 54.840 -0.002 0.000 0.803 58 L CB 0.576 42.641 42.059 0.009 0.000 1.174 58 L HN 0.499 nan 8.230 nan 0.000 0.443 59 D N 2.537 123.000 120.400 0.106 0.000 2.688 59 D HA 0.027 4.666 4.640 -0.001 0.000 0.228 59 D C -0.319 176.064 176.300 0.138 0.000 1.116 59 D CA -0.241 53.822 54.000 0.105 0.000 1.023 59 D CB -0.149 40.694 40.800 0.072 0.000 1.100 59 D HN 0.181 nan 8.370 nan 0.000 0.487 60 F N 2.367 122.338 119.950 0.034 0.000 2.529 60 F HA 0.196 4.722 4.527 -0.001 0.000 0.365 60 F C -1.321 174.512 175.800 0.054 0.000 1.102 60 F CA -1.374 56.659 58.000 0.056 0.000 1.271 60 F CB 1.052 40.080 39.000 0.046 0.000 1.120 60 F HN 0.144 nan 8.300 nan 0.000 0.579 61 P HA 0.039 nan 4.420 nan 0.000 0.257 61 P C 1.151 178.292 177.300 -0.265 0.000 1.241 61 P CA 0.710 63.220 63.100 -0.984 0.000 0.816 61 P CB 0.175 31.233 31.700 -1.070 0.000 1.150 62 S N -0.770 114.859 115.700 -0.118 0.000 2.423 62 S HA -0.107 4.362 4.470 -0.001 0.000 0.231 62 S C 0.891 175.483 174.600 -0.014 0.000 1.014 62 S CA 0.282 58.468 58.200 -0.023 0.000 0.965 62 S CB -0.627 62.558 63.200 -0.024 0.000 0.785 62 S HN 0.291 nan 8.310 nan 0.000 0.495 63 E N 0.429 120.633 120.200 0.008 0.000 2.134 63 E HA 0.480 4.830 4.350 -0.001 0.000 0.278 63 E C -1.284 175.366 176.600 0.084 0.000 0.959 63 E CA -1.080 55.298 56.400 -0.037 0.000 0.783 63 E CB 0.769 30.490 29.700 0.035 0.000 1.095 63 E HN 0.602 nan 8.360 nan 0.000 0.399 64 Y N 1.787 122.165 120.300 0.131 0.000 2.581 64 Y HA 0.526 5.075 4.550 -0.001 0.000 0.345 64 Y C -0.536 175.466 175.900 0.169 0.000 1.036 64 Y CA -1.494 56.701 58.100 0.159 0.000 1.042 64 Y CB 0.624 39.172 38.460 0.146 0.000 1.289 64 Y HN 0.263 nan 8.280 nan 0.000 0.471 65 I N 3.255 124.070 120.570 0.408 0.000 2.556 65 I HA 0.057 4.226 4.170 -0.001 0.000 0.284 65 I C 0.624 176.968 176.117 0.379 0.000 1.114 65 I CA 0.472 61.989 61.300 0.361 0.000 1.418 65 I CB 0.916 39.153 38.000 0.395 0.000 1.394 65 I HN 0.859 nan 8.210 nan 0.000 0.552 66 M N 3.951 123.729 119.600 0.296 0.000 2.571 66 M HA 0.208 4.687 4.480 -0.001 0.000 0.259 66 M C 0.388 176.800 176.300 0.187 0.000 1.205 66 M CA 0.498 55.949 55.300 0.252 0.000 1.138 66 M CB 0.600 33.324 32.600 0.207 0.000 1.329 66 M HN 0.593 nan 8.290 nan 0.000 0.503 67 E N 0.384 120.695 120.200 0.184 0.000 2.352 67 E HA 0.486 4.836 4.350 -0.001 0.000 0.280 67 E C -1.794 174.886 176.600 0.133 0.000 0.930 67 E CA -0.568 55.914 56.400 0.137 0.000 0.765 67 E CB 2.838 32.588 29.700 0.083 0.000 1.219 67 E HN -0.122 nan 8.360 nan 0.000 0.434 68 V N 2.981 122.961 119.914 0.110 0.000 2.588 68 V HA 0.611 4.731 4.120 -0.001 0.000 0.304 68 V C -0.514 175.571 176.094 -0.016 0.000 1.042 68 V CA -0.402 61.923 62.300 0.042 0.000 0.877 68 V CB 1.508 33.463 31.823 0.219 0.000 0.996 68 V HN 0.775 nan 8.190 nan 0.000 0.425 69 S N 2.624 118.198 115.700 -0.211 0.000 2.651 69 S HA 1.042 5.511 4.470 -0.001 0.000 0.279 69 S C -0.310 173.860 174.600 -0.717 0.000 1.148 69 S CA -0.191 57.710 58.200 -0.498 0.000 0.837 69 S CB 2.452 65.436 63.200 -0.360 0.000 1.138 69 S HN 1.552 nan 8.310 nan 0.000 0.478 70 G N -0.507 107.542 108.800 -1.252 0.000 2.342 70 G HA2 0.517 4.477 3.960 -0.001 0.000 0.297 70 G HA3 0.517 4.477 3.960 -0.001 0.000 0.297 70 G C -2.595 171.861 174.900 -0.740 0.000 1.313 70 G CA -0.723 43.913 45.100 -0.773 0.000 0.830 70 G HN 0.635 nan 8.290 nan 0.000 0.506 71 Y N 0.080 120.359 120.300 -0.036 0.000 2.462 71 Y HA 0.652 5.201 4.550 -0.001 0.000 0.346 71 Y C 0.540 176.602 175.900 0.270 0.000 0.976 71 Y CA -0.398 57.778 58.100 0.127 0.000 1.044 71 Y CB 2.827 41.309 38.460 0.036 0.000 1.230 71 Y HN 0.692 nan 8.280 nan 0.000 0.455 72 T N -0.434 114.377 114.554 0.429 0.000 2.855 72 T HA 0.929 5.279 4.350 -0.001 0.000 0.281 72 T C -0.011 174.817 174.700 0.213 0.000 1.007 72 T CA -0.559 61.720 62.100 0.298 0.000 1.009 72 T CB 1.816 70.822 68.868 0.229 0.000 0.983 72 T HN 0.936 nan 8.240 nan 0.000 0.455 73 G N 1.055 109.940 108.800 0.143 0.000 2.706 73 G HA2 0.469 4.428 3.960 -0.001 0.000 0.307 73 G HA3 0.469 4.428 3.960 -0.001 0.000 0.307 73 G C -1.692 173.242 174.900 0.055 0.000 1.307 73 G CA -1.069 44.085 45.100 0.091 0.000 0.790 73 G HN 0.859 nan 8.290 nan 0.000 0.503 74 N N -0.780 117.934 118.700 0.024 0.000 2.419 74 N HA 0.555 5.294 4.740 -0.001 0.000 0.277 74 N C -1.316 174.172 175.510 -0.038 0.000 1.006 74 N CA -0.334 52.723 53.050 0.012 0.000 0.923 74 N CB 1.880 40.373 38.487 0.009 0.000 1.140 74 N HN 0.180 nan 8.380 nan 0.000 0.488 75 V N 2.363 122.248 119.914 -0.048 0.000 2.488 75 V HA 0.207 4.326 4.120 -0.001 0.000 0.293 75 V C 0.347 176.462 176.094 0.035 0.000 1.027 75 V CA -0.586 61.618 62.300 -0.161 0.000 0.862 75 V CB 1.304 32.775 31.823 -0.587 0.000 1.008 75 V HN 0.876 nan 8.190 nan 0.000 0.428 76 S N 3.776 119.518 115.700 0.069 0.000 3.587 76 S HA -0.215 4.254 4.470 -0.001 0.000 0.337 76 S C 1.472 176.078 174.600 0.010 0.000 1.119 76 S CA 1.688 59.981 58.200 0.154 0.000 0.976 76 S CB -1.148 62.300 63.200 0.414 0.000 0.922 76 S HN 2.341 nan 8.310 nan 0.000 0.503 77 G N -1.610 107.154 108.800 -0.061 0.000 2.176 77 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.253 77 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.253 77 G C -0.218 174.514 174.900 -0.279 0.000 0.979 77 G CA 0.390 45.365 45.100 -0.208 0.000 0.641 77 G HN 0.708 nan 8.290 nan 0.000 0.530 78 Y N -0.317 120.031 120.300 0.080 0.000 2.387 78 Y HA 0.601 5.150 4.550 -0.001 0.000 0.336 78 Y C 0.632 176.579 175.900 0.078 0.000 1.067 78 Y CA -1.050 57.111 58.100 0.103 0.000 1.114 78 Y CB 2.041 40.612 38.460 0.184 0.000 1.208 78 Y HN 0.038 nan 8.280 nan 0.000 0.458 79 V N 5.118 125.176 119.914 0.240 0.000 2.432 79 V HA 0.491 4.610 4.120 -0.001 0.000 0.271 79 V C -0.031 176.180 176.094 0.196 0.000 1.046 79 V CA -0.340 62.061 62.300 0.167 0.000 0.945 79 V CB 0.516 32.418 31.823 0.131 0.000 0.992 79 V HN 0.656 nan 8.190 nan 0.000 0.471 80 V N 3.407 123.416 119.914 0.158 0.000 3.165 80 V HA 0.654 4.773 4.120 -0.001 0.000 0.309 80 V C -0.533 175.655 176.094 0.157 0.000 1.267 80 V CA -0.931 61.469 62.300 0.167 0.000 1.067 80 V CB 2.177 34.106 31.823 0.176 0.000 1.082 80 V HN 0.307 nan 8.190 nan 0.000 0.451 81 V N 2.328 122.341 119.914 0.166 0.000 2.339 81 V HA 0.393 4.512 4.120 -0.001 0.000 0.261 81 V C 1.411 177.600 176.094 0.159 0.000 1.058 81 V CA -0.105 62.313 62.300 0.198 0.000 0.897 81 V CB -0.012 31.906 31.823 0.159 0.000 1.052 81 V HN 0.893 nan 8.190 nan 0.000 0.480 82 R N 2.130 122.730 120.500 0.166 0.000 2.161 82 R HA 0.126 4.465 4.340 -0.001 0.000 0.213 82 R C 0.863 177.248 176.300 0.142 0.000 1.055 82 R CA 0.514 56.681 56.100 0.111 0.000 0.996 82 R CB 0.304 30.645 30.300 0.069 0.000 0.901 82 R HN 0.576 nan 8.270 nan 0.000 0.456 83 S N -0.198 115.619 115.700 0.195 0.000 2.564 83 S HA 0.584 5.053 4.470 -0.001 0.000 0.274 83 S C -1.951 172.733 174.600 0.141 0.000 1.124 83 S CA -0.749 57.548 58.200 0.162 0.000 0.869 83 S CB 1.413 64.721 63.200 0.180 0.000 1.105 83 S HN -0.022 nan 8.310 nan 0.000 0.472 84 L N 2.312 123.594 121.223 0.098 0.000 2.445 84 L HA 0.735 5.074 4.340 -0.001 0.000 0.262 84 L C -0.846 176.043 176.870 0.032 0.000 0.974 84 L CA 0.119 54.983 54.840 0.040 0.000 0.822 84 L CB 2.205 44.329 42.059 0.107 0.000 1.339 84 L HN 0.814 nan 8.230 nan 0.000 0.409 85 T N 3.371 117.837 114.554 -0.147 0.000 2.921 85 T HA 0.628 4.978 4.350 -0.001 0.000 0.297 85 T C -1.253 173.336 174.700 -0.185 0.000 1.013 85 T CA -0.196 61.858 62.100 -0.076 0.000 0.990 85 T CB 0.849 69.653 68.868 -0.107 0.000 1.023 85 T HN 0.129 nan 8.240 nan 0.000 0.447 86 F N 2.496 122.570 119.950 0.207 0.000 2.427 86 F HA 0.517 5.044 4.527 -0.001 0.000 0.348 86 F C 0.406 176.370 175.800 0.273 0.000 1.125 86 F CA -0.957 57.190 58.000 0.244 0.000 0.989 86 F CB 1.562 40.706 39.000 0.241 0.000 1.165 86 F HN 0.224 nan 8.300 nan 0.000 0.442 87 K N 3.087 123.668 120.400 0.302 0.000 2.265 87 K HA 0.498 4.818 4.320 -0.001 0.000 0.267 87 K C -0.069 176.678 176.600 0.245 0.000 0.994 87 K CA -0.343 56.084 56.287 0.233 0.000 0.860 87 K CB 1.059 33.631 32.500 0.120 0.000 1.099 87 K HN 0.786 nan 8.250 nan 0.000 0.448 88 T N -0.167 114.536 114.554 0.248 0.000 2.889 88 T HA 0.172 4.522 4.350 -0.001 0.000 0.278 88 T C 1.105 175.832 174.700 0.045 0.000 0.995 88 T CA -0.692 61.509 62.100 0.168 0.000 0.966 88 T CB 0.734 69.723 68.868 0.201 0.000 1.237 88 T HN 0.663 nan 8.240 nan 0.000 0.591 89 N N -0.191 118.443 118.700 -0.110 0.000 2.521 89 N HA 0.010 4.750 4.740 -0.001 0.000 0.188 89 N C 0.880 176.339 175.510 -0.086 0.000 1.146 89 N CA 0.264 53.225 53.050 -0.148 0.000 0.893 89 N CB -0.037 38.217 38.487 -0.389 0.000 0.975 89 N HN 0.650 nan 8.380 nan 0.000 0.451 90 K N -0.898 119.480 120.400 -0.037 0.000 2.474 90 K HA 0.240 4.560 4.320 -0.001 0.000 0.202 90 K C 0.229 176.819 176.600 -0.017 0.000 1.248 90 K CA 0.099 56.376 56.287 -0.017 0.000 0.946 90 K CB 1.277 33.779 32.500 0.002 0.000 1.102 90 K HN 0.006 nan 8.250 nan 0.000 0.541 91 K N 0.152 120.551 120.400 -0.001 0.000 2.571 91 K HA 0.268 4.588 4.320 -0.001 0.000 0.289 91 K C -1.634 174.892 176.600 -0.124 0.000 1.028 91 K CA -0.475 55.734 56.287 -0.130 0.000 0.895 91 K CB 2.401 34.718 32.500 -0.304 0.000 1.534 91 K HN -0.216 nan 8.250 nan 0.000 0.421 92 T N 1.733 116.140 114.554 -0.245 0.000 2.792 92 T HA 0.450 4.799 4.350 -0.001 0.000 0.280 92 T C -1.541 173.009 174.700 -0.251 0.000 0.990 92 T CA -0.353 61.679 62.100 -0.113 0.000 0.960 92 T CB 0.223 69.047 68.868 -0.074 0.000 0.939 92 T HN 0.275 nan 8.240 nan 0.000 0.439 93 Y N 2.013 122.369 120.300 0.094 0.000 2.356 93 Y HA 0.632 5.182 4.550 -0.001 0.000 0.334 93 Y C 0.956 176.820 175.900 -0.060 0.000 0.958 93 Y CA -0.226 57.955 58.100 0.135 0.000 1.196 93 Y CB 1.339 39.984 38.460 0.309 0.000 1.137 93 Y HN 1.081 nan 8.280 nan 0.000 0.485 94 G N 3.464 111.987 108.800 -0.462 0.000 2.343 94 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.562 94 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.562 94 G C -3.054 171.556 174.900 -0.483 0.000 1.269 94 G CA -1.402 43.088 45.100 -1.016 0.000 1.011 94 G HN 0.450 nan 8.290 nan 0.000 0.498 95 P HA 0.492 nan 4.420 nan 0.000 0.272 95 P C -1.460 175.491 177.300 -0.582 0.000 1.223 95 P CA 0.160 63.035 63.100 -0.375 0.000 0.784 95 P CB 0.451 32.058 31.700 -0.156 0.000 0.923 96 Y N 0.080 120.272 120.300 -0.180 0.000 2.376 96 Y HA 0.557 5.106 4.550 -0.001 0.000 0.340 96 Y C 1.202 176.874 175.900 -0.379 0.000 0.965 96 Y CA 0.503 58.303 58.100 -0.499 0.000 1.078 96 Y CB 1.836 40.029 38.460 -0.444 0.000 1.193 96 Y HN 0.947 nan 8.280 nan 0.000 0.452 97 G N 0.440 109.055 108.800 -0.307 0.000 2.472 97 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.205 97 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.205 97 G C -1.783 173.160 174.900 0.071 0.000 1.270 97 G CA -0.813 44.352 45.100 0.107 0.000 0.974 97 G HN 0.569 nan 8.290 nan 0.000 0.542 98 V N 1.462 121.414 119.914 0.063 0.000 2.383 98 V HA 0.526 4.646 4.120 -0.001 0.000 0.275 98 V C 1.180 177.204 176.094 -0.117 0.000 1.036 98 V CA 0.477 62.766 62.300 -0.018 0.000 0.889 98 V CB 1.116 32.926 31.823 -0.022 0.000 0.985 98 V HN 1.421 nan 8.190 nan 0.000 0.459 99 T N 0.909 115.325 114.554 -0.230 0.000 4.098 99 T HA 0.361 4.711 4.350 -0.001 0.000 0.291 99 T C 0.091 174.241 174.700 -0.916 0.000 1.440 99 T CA -0.221 61.525 62.100 -0.591 0.000 1.164 99 T CB 0.011 68.643 68.868 -0.393 0.000 1.313 99 T HN 0.504 nan 8.240 nan 0.000 0.951 100 S N 0.706 115.985 115.700 -0.702 0.000 2.540 100 S HA 0.823 5.292 4.470 -0.001 0.000 0.275 100 S C 0.180 174.686 174.600 -0.157 0.000 1.123 100 S CA 0.411 58.351 58.200 -0.433 0.000 0.907 100 S CB 1.194 64.267 63.200 -0.211 0.000 1.081 100 S HN 1.426 nan 8.310 nan 0.000 0.476 101 G N 2.099 110.905 108.800 0.011 0.000 2.301 101 G HA2 0.048 4.008 3.960 -0.001 0.000 0.194 101 G HA3 0.048 4.008 3.960 -0.001 0.000 0.194 101 G C -0.661 174.422 174.900 0.306 0.000 1.266 101 G CA -0.096 45.103 45.100 0.164 0.000 1.210 101 G HN 1.396 nan 8.290 nan 0.000 0.524 102 T N 1.525 116.252 114.554 0.288 0.000 2.795 102 T HA 0.725 5.075 4.350 -0.001 0.000 0.282 102 T C -2.551 172.242 174.700 0.155 0.000 0.980 102 T CA -1.180 61.047 62.100 0.212 0.000 1.012 102 T CB 2.439 71.387 68.868 0.133 0.000 0.936 102 T HN 0.606 nan 8.240 nan 0.000 0.457 103 P HA 0.527 nan 4.420 nan 0.000 0.279 103 P C -1.118 176.084 177.300 -0.162 0.000 1.252 103 P CA -0.599 62.188 63.100 -0.522 0.000 0.811 103 P CB 0.692 31.979 31.700 -0.688 0.000 1.035 104 F N -0.668 119.130 119.950 -0.254 0.000 2.619 104 F HA 0.653 5.179 4.527 -0.001 0.000 0.308 104 F C -1.448 174.285 175.800 -0.112 0.000 1.097 104 F CA -1.065 56.860 58.000 -0.125 0.000 0.953 104 F CB 1.581 40.546 39.000 -0.058 0.000 1.287 104 F HN 0.515 nan 8.300 nan 0.000 0.446 105 N N 2.026 120.736 118.700 0.017 0.000 2.405 105 N HA 0.628 5.368 4.740 -0.001 0.000 0.274 105 N C -2.552 173.016 175.510 0.096 0.000 1.170 105 N CA -1.088 51.936 53.050 -0.043 0.000 0.848 105 N CB 2.682 41.093 38.487 -0.127 0.000 1.629 105 N HN 0.903 nan 8.380 nan 0.000 0.481 106 L N 1.528 122.817 121.223 0.109 0.000 2.401 106 L HA 0.631 4.970 4.340 -0.001 0.000 0.263 106 L C -2.951 173.971 176.870 0.086 0.000 1.004 106 L CA -1.530 53.372 54.840 0.104 0.000 0.881 106 L CB 1.329 43.468 42.059 0.134 0.000 1.219 106 L HN 0.528 nan 8.230 nan 0.000 0.441 107 P HA 0.470 nan 4.420 nan 0.000 0.288 107 P C -1.010 176.331 177.300 0.068 0.000 1.267 107 P CA -0.138 63.000 63.100 0.063 0.000 0.815 107 P CB 1.258 32.984 31.700 0.042 0.000 0.989 108 I N 2.301 122.921 120.570 0.084 0.000 2.411 108 I HA 0.239 4.409 4.170 -0.001 0.000 0.284 108 I C 1.175 177.334 176.117 0.070 0.000 1.012 108 I CA -0.318 61.026 61.300 0.075 0.000 1.119 108 I CB 1.854 39.908 38.000 0.091 0.000 1.261 108 I HN 0.342 nan 8.210 nan 0.000 0.448 109 E N 3.353 123.582 120.200 0.049 0.000 2.076 109 E HA -0.009 4.341 4.350 -0.001 0.000 0.190 109 E C 0.465 177.087 176.600 0.036 0.000 0.979 109 E CA 0.763 57.190 56.400 0.044 0.000 0.807 109 E CB 0.307 30.025 29.700 0.031 0.000 0.761 109 E HN 0.478 nan 8.360 nan 0.000 0.454 110 N N -0.440 118.274 118.700 0.022 0.000 2.478 110 N HA 0.324 5.064 4.740 -0.001 0.000 0.291 110 N C -0.900 174.608 175.510 -0.004 0.000 1.090 110 N CA 0.431 53.483 53.050 0.003 0.000 0.911 110 N CB 1.885 40.374 38.487 0.002 0.000 1.546 110 N HN 0.192 nan 8.380 nan 0.000 0.500 111 G N 1.334 110.118 108.800 -0.027 0.000 2.347 111 G HA2 0.151 4.110 3.960 -0.001 0.000 0.477 111 G HA3 0.151 4.110 3.960 -0.001 0.000 0.477 111 G C -2.119 172.764 174.900 -0.027 0.000 1.349 111 G CA -0.871 44.217 45.100 -0.020 0.000 1.000 111 G HN 0.472 nan 8.290 nan 0.000 0.605 112 L N -0.369 120.857 121.223 0.003 0.000 2.393 112 L HA 0.625 4.964 4.340 -0.001 0.000 0.260 112 L C 0.082 176.999 176.870 0.078 0.000 1.002 112 L CA -1.049 53.812 54.840 0.035 0.000 0.818 112 L CB 2.397 44.474 42.059 0.029 0.000 1.369 112 L HN 0.548 nan 8.230 nan 0.000 0.412 113 I N 2.491 123.130 120.570 0.115 0.000 2.396 113 I HA 0.092 4.261 4.170 -0.001 0.000 0.289 113 I C 0.800 176.990 176.117 0.122 0.000 1.056 113 I CA -0.175 61.179 61.300 0.091 0.000 1.365 113 I CB 1.286 39.350 38.000 0.107 0.000 1.407 113 I HN 0.453 nan 8.210 nan 0.000 0.509 114 V N 2.438 122.422 119.914 0.117 0.000 3.253 114 V HA 0.676 4.796 4.120 -0.001 0.000 0.320 114 V C 0.366 176.575 176.094 0.192 0.000 1.442 114 V CA -0.028 62.378 62.300 0.177 0.000 1.097 114 V CB 0.025 31.917 31.823 0.115 0.000 1.008 114 V HN 0.845 nan 8.190 nan 0.000 0.463 115 G N -0.305 108.579 108.800 0.140 0.000 2.411 115 G HA2 0.572 4.531 3.960 -0.001 0.000 0.295 115 G HA3 0.572 4.531 3.960 -0.001 0.000 0.295 115 G C -1.899 173.108 174.900 0.178 0.000 1.542 115 G CA -0.570 44.638 45.100 0.179 0.000 0.814 115 G HN 0.065 nan 8.290 nan 0.000 0.557 116 F N 0.379 120.734 119.950 0.675 0.000 2.577 116 F HA 0.810 5.336 4.527 -0.001 0.000 0.318 116 F C 0.364 176.488 175.800 0.540 0.000 1.065 116 F CA -0.635 57.768 58.000 0.672 0.000 0.929 116 F CB 3.043 42.546 39.000 0.839 0.000 1.237 116 F HN 0.694 nan 8.300 nan 0.000 0.468 117 K N 0.735 121.389 120.400 0.424 0.000 2.551 117 K HA 0.945 5.264 4.320 -0.001 0.000 0.269 117 K C -0.922 175.335 176.600 -0.572 0.000 0.949 117 K CA -0.993 55.169 56.287 -0.208 0.000 0.849 117 K CB 2.543 35.056 32.500 0.021 0.000 1.411 117 K HN 0.868 nan 8.250 nan 0.000 0.432 118 G N 0.065 108.071 108.800 -1.324 0.000 2.441 118 G HA2 0.397 4.357 3.960 -0.001 0.000 0.225 118 G HA3 0.397 4.357 3.960 -0.001 0.000 0.225 118 G C -1.670 172.705 174.900 -0.874 0.000 1.200 118 G CA -0.155 44.472 45.100 -0.788 0.000 0.947 118 G HN 0.743 nan 8.290 nan 0.000 0.484 119 S N -1.031 114.245 115.700 -0.707 0.000 2.533 119 S HA 0.759 5.229 4.470 -0.001 0.000 0.271 119 S C -1.601 172.879 174.600 -0.200 0.000 1.143 119 S CA -0.639 57.294 58.200 -0.445 0.000 0.891 119 S CB 1.211 63.911 63.200 -0.834 0.000 1.105 119 S HN 0.770 nan 8.310 nan 0.000 0.468 120 I N 3.662 124.165 120.570 -0.111 0.000 2.512 120 I HA 0.498 4.667 4.170 -0.001 0.000 0.287 120 I C 0.761 176.567 176.117 -0.518 0.000 1.069 120 I CA -0.715 60.454 61.300 -0.219 0.000 1.056 120 I CB 1.954 39.856 38.000 -0.165 0.000 1.229 120 I HN 0.803 nan 8.210 nan 0.000 0.429 121 G N 3.444 111.865 108.800 -0.632 0.000 2.930 121 G HA2 0.066 4.025 3.960 -0.001 0.000 0.209 121 G HA3 0.066 4.025 3.960 -0.001 0.000 0.209 121 G C 0.369 174.674 174.900 -0.992 0.000 2.018 121 G CA 0.445 44.832 45.100 -1.188 0.000 0.751 121 G HN 0.427 nan 8.290 nan 0.000 0.770 122 Y N -0.515 119.308 120.300 -0.796 0.000 2.420 122 Y HA 0.269 4.818 4.550 -0.001 0.000 0.292 122 Y C 0.746 176.039 175.900 -1.012 0.000 1.119 122 Y CA -0.467 57.076 58.100 -0.928 0.000 1.229 122 Y CB 0.244 37.885 38.460 -1.364 0.000 1.026 122 Y HN 0.169 nan 8.280 nan 0.000 0.554 123 W N -1.703 119.597 121.300 0.000 0.000 3.040 123 W HA 0.357 5.017 4.660 -0.000 0.000 0.344 123 W C -1.071 175.374 176.519 -0.123 0.000 1.201 123 W CA -1.686 55.640 57.345 -0.031 0.000 1.119 123 W CB 0.620 30.127 29.460 0.079 0.000 1.478 123 W HN -0.486 nan 8.180 nan 0.000 0.586 124 L N 3.003 124.314 121.223 0.147 0.000 2.485 124 L HA 0.083 4.423 4.340 -0.001 0.000 0.279 124 L C 1.063 177.967 176.870 0.057 0.000 1.124 124 L CA 0.850 55.702 54.840 0.020 0.000 0.888 124 L CB -0.358 41.681 42.059 -0.035 0.000 1.217 124 L HN 0.240 nan 8.230 nan 0.000 0.464 125 D N 4.446 124.825 120.400 -0.035 0.000 2.097 125 D HA -0.106 4.533 4.640 -0.001 0.000 0.197 125 D C -0.220 176.156 176.300 0.127 0.000 0.984 125 D CA 1.968 55.982 54.000 0.024 0.000 0.826 125 D CB 0.027 40.784 40.800 -0.070 0.000 0.973 125 D HN 0.616 nan 8.370 nan 0.000 0.460 126 Y N -1.411 118.950 120.300 0.101 0.000 2.713 126 Y HA 0.479 5.028 4.550 -0.001 0.000 0.335 126 Y C -1.536 174.476 175.900 0.187 0.000 1.222 126 Y CA -2.124 56.042 58.100 0.110 0.000 1.061 126 Y CB 0.562 39.023 38.460 0.001 0.000 1.314 126 Y HN -0.113 nan 8.280 nan 0.000 0.453 127 F N -1.078 118.959 119.950 0.144 0.000 2.693 127 F HA 0.909 5.436 4.527 -0.001 0.000 0.309 127 F C -1.533 174.297 175.800 0.051 0.000 1.129 127 F CA -1.311 56.721 58.000 0.053 0.000 0.948 127 F CB 1.556 40.542 39.000 -0.024 0.000 1.315 127 F HN 0.611 nan 8.300 nan 0.000 0.447 128 S N 1.781 117.404 115.700 -0.128 0.000 2.661 128 S HA 0.863 5.332 4.470 -0.001 0.000 0.285 128 S C -1.136 173.432 174.600 -0.053 0.000 1.138 128 S CA -0.943 57.096 58.200 -0.268 0.000 0.855 128 S CB 2.047 65.113 63.200 -0.222 0.000 1.136 128 S HN 0.696 nan 8.310 nan 0.000 0.484 129 M N 1.534 121.053 119.600 -0.135 0.000 2.457 129 M HA 0.469 4.948 4.480 -0.001 0.000 0.300 129 M C -1.848 174.392 176.300 -0.101 0.000 1.141 129 M CA -0.516 54.742 55.300 -0.070 0.000 0.901 129 M CB 1.785 34.344 32.600 -0.068 0.000 1.687 129 M HN 0.584 nan 8.290 nan 0.000 0.449 130 Y N 2.690 122.922 120.300 -0.113 0.000 2.316 130 Y HA 0.572 5.122 4.550 -0.001 0.000 0.331 130 Y C -0.331 175.535 175.900 -0.056 0.000 1.083 130 Y CA -0.264 57.795 58.100 -0.068 0.000 1.206 130 Y CB 0.702 39.137 38.460 -0.043 0.000 1.195 130 Y HN 0.443 nan 8.280 nan 0.000 0.497 131 L N 2.691 123.965 121.223 0.084 0.000 2.342 131 L HA 0.766 5.105 4.340 -0.001 0.000 0.271 131 L C -0.106 176.795 176.870 0.051 0.000 1.008 131 L CA -0.691 54.180 54.840 0.053 0.000 0.818 131 L CB 2.104 44.172 42.059 0.015 0.000 1.296 131 L HN 0.644 nan 8.230 nan 0.000 0.427 132 S N 1.340 117.065 115.700 0.041 0.000 2.643 132 S HA 0.676 5.145 4.470 -0.001 0.000 0.270 132 S C -1.167 173.441 174.600 0.014 0.000 1.166 132 S CA -0.620 57.597 58.200 0.028 0.000 0.815 132 S CB 1.313 64.534 63.200 0.034 0.000 1.139 132 S HN 0.477 nan 8.310 nan 0.000 0.472 133 L N 0.000 121.226 121.223 0.006 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 133 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 133 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502