REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ugy_1_C 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 0.000 174.949 174.900 0.082 0.000 0.946 1 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 2 K N 0.547 121.007 120.400 0.100 0.000 2.262 2 K HA 0.646 4.966 4.320 -0.000 0.000 0.282 2 K C 0.419 177.088 176.600 0.114 0.000 1.066 2 K CA -0.217 56.172 56.287 0.171 0.000 0.901 2 K CB 0.887 33.554 32.500 0.278 0.000 1.089 2 K HN 0.784 nan 8.250 nan 0.000 0.476 3 A N 4.211 127.086 122.820 0.092 0.000 2.407 3 A HA 0.447 4.766 4.320 -0.000 0.000 0.248 3 A C -0.511 177.154 177.584 0.135 0.000 1.082 3 A CA -0.320 51.739 52.037 0.037 0.000 0.785 3 A CB -0.098 18.928 19.000 0.043 0.000 1.020 3 A HN 0.736 nan 8.150 nan 0.000 0.489 4 F N -0.586 119.331 119.950 -0.056 0.000 2.626 4 F HA 0.781 5.308 4.527 -0.000 0.000 0.311 4 F C -1.084 174.725 175.800 0.014 0.000 1.088 4 F CA -1.272 56.685 58.000 -0.070 0.000 0.949 4 F CB 1.997 40.741 39.000 -0.428 0.000 1.322 4 F HN 0.390 nan 8.300 nan 0.000 0.461 5 D N 1.531 122.098 120.400 0.279 0.000 2.365 5 D HA 0.206 4.846 4.640 -0.000 0.000 0.235 5 D C -0.417 176.104 176.300 0.368 0.000 1.368 5 D CA -0.236 53.913 54.000 0.249 0.000 1.001 5 D CB 1.089 41.992 40.800 0.171 0.000 1.364 5 D HN 0.584 nan 8.370 nan 0.000 0.577 6 D N 2.039 122.741 120.400 0.504 0.000 2.178 6 D HA 0.183 4.823 4.640 -0.000 0.000 0.202 6 D C 1.374 177.786 176.300 0.186 0.000 0.974 6 D CA 1.693 55.971 54.000 0.464 0.000 0.841 6 D CB 0.001 41.195 40.800 0.656 0.000 0.953 6 D HN 0.755 nan 8.370 nan 0.000 0.478 7 G N -0.163 108.584 108.800 -0.088 0.000 2.627 7 G HA2 0.141 4.101 3.960 -0.000 0.000 0.214 7 G HA3 0.141 4.101 3.960 -0.000 0.000 0.214 7 G C -0.619 173.701 174.900 -0.967 0.000 1.331 7 G CA -0.319 44.455 45.100 -0.544 0.000 0.891 7 G HN 0.520 nan 8.290 nan 0.000 0.539 8 A N -0.701 121.543 122.820 -0.960 0.000 2.312 8 A HA 0.951 5.271 4.320 -0.000 0.000 0.326 8 A C -0.463 176.613 177.584 -0.847 0.000 1.172 8 A CA -0.136 51.466 52.037 -0.725 0.000 0.821 8 A CB 0.811 19.561 19.000 -0.416 0.000 1.166 8 A HN 1.249 nan 8.150 nan 0.000 0.493 9 F N -0.342 119.402 119.950 -0.343 0.000 2.979 9 F HA 0.490 5.017 4.527 -0.000 0.000 0.370 9 F C 1.582 177.327 175.800 -0.092 0.000 1.320 9 F CA -0.197 57.650 58.000 -0.255 0.000 1.095 9 F CB 0.933 39.738 39.000 -0.325 0.000 1.553 9 F HN 0.433 nan 8.300 nan 0.000 0.493 10 T N -0.603 114.076 114.554 0.209 0.000 3.037 10 T HA 0.493 4.843 4.350 -0.000 0.000 0.252 10 T C 0.290 175.118 174.700 0.213 0.000 1.073 10 T CA 0.717 62.913 62.100 0.161 0.000 1.091 10 T CB 0.241 69.200 68.868 0.153 0.000 0.935 10 T HN 0.814 nan 8.240 nan 0.000 0.488 11 G N 0.371 109.301 108.800 0.217 0.000 2.342 11 G HA2 0.527 4.487 3.960 -0.000 0.000 0.297 11 G HA3 0.527 4.487 3.960 -0.000 0.000 0.297 11 G C -2.199 172.771 174.900 0.118 0.000 1.313 11 G CA -0.986 44.250 45.100 0.226 0.000 0.830 11 G HN 0.196 nan 8.290 nan 0.000 0.506 12 I N 0.213 120.830 120.570 0.078 0.000 2.465 12 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 12 I C 0.941 176.962 176.117 -0.160 0.000 1.014 12 I CA -0.768 60.503 61.300 -0.048 0.000 1.093 12 I CB 2.519 40.559 38.000 0.066 0.000 1.267 12 I HN 0.591 nan 8.210 nan 0.000 0.431 13 R N 2.590 122.912 120.500 -0.296 0.000 2.191 13 R HA 0.262 4.601 4.340 -0.000 0.000 0.196 13 R C 0.145 176.326 176.300 -0.199 0.000 0.991 13 R CA 0.269 56.221 56.100 -0.246 0.000 1.075 13 R CB 0.808 30.918 30.300 -0.316 0.000 1.040 13 R HN 0.627 nan 8.270 nan 0.000 0.526 14 E N 0.448 120.475 120.200 -0.288 0.000 2.363 14 E HA 0.324 4.674 4.350 -0.000 0.000 0.281 14 E C -1.589 174.753 176.600 -0.430 0.000 0.953 14 E CA -0.486 55.724 56.400 -0.316 0.000 0.778 14 E CB 1.812 31.354 29.700 -0.263 0.000 1.220 14 E HN -0.038 nan 8.360 nan 0.000 0.431 15 I N 3.338 123.625 120.570 -0.471 0.000 2.436 15 I HA 0.373 4.542 4.170 -0.000 0.000 0.289 15 I C -0.723 175.086 176.117 -0.513 0.000 1.010 15 I CA -0.882 60.060 61.300 -0.597 0.000 1.098 15 I CB 1.730 39.300 38.000 -0.718 0.000 1.266 15 I HN 0.337 nan 8.210 nan 0.000 0.434 16 N N 7.870 126.247 118.700 -0.537 0.000 2.407 16 N HA 0.662 5.402 4.740 -0.000 0.000 0.277 16 N C -1.174 174.092 175.510 -0.405 0.000 0.995 16 N CA -0.475 52.333 53.050 -0.404 0.000 0.903 16 N CB 2.548 40.827 38.487 -0.346 0.000 1.218 16 N HN 0.390 nan 8.380 nan 0.000 0.487 17 L N -0.703 120.357 121.223 -0.271 0.000 2.409 17 L HA 0.830 5.170 4.340 -0.000 0.000 0.255 17 L C -0.217 176.599 176.870 -0.089 0.000 1.027 17 L CA -0.878 53.876 54.840 -0.144 0.000 0.834 17 L CB 1.733 43.798 42.059 0.010 0.000 1.426 17 L HN 0.418 nan 8.230 nan 0.000 0.411 18 S N -0.356 115.313 115.700 -0.052 0.000 2.570 18 S HA 0.919 5.389 4.470 -0.000 0.000 0.286 18 S C -1.072 173.589 174.600 0.100 0.000 1.099 18 S CA -0.479 57.702 58.200 -0.032 0.000 0.913 18 S CB 1.524 64.664 63.200 -0.100 0.000 1.085 18 S HN 1.290 nan 8.310 nan 0.000 0.480 19 Y N -0.404 120.007 120.300 0.184 0.000 2.689 19 Y HA 0.801 5.351 4.550 -0.000 0.000 0.333 19 Y C -1.203 174.957 175.900 0.434 0.000 1.190 19 Y CA -1.204 57.085 58.100 0.315 0.000 1.063 19 Y CB 1.050 39.643 38.460 0.221 0.000 1.294 19 Y HN 0.794 nan 8.280 nan 0.000 0.466 20 N N 0.488 119.494 118.700 0.509 0.000 2.410 20 N HA 0.225 4.965 4.740 -0.000 0.000 0.287 20 N C 0.000 175.700 175.510 0.316 0.000 1.044 20 N CA -0.799 52.402 53.050 0.252 0.000 0.881 20 N CB 1.586 40.164 38.487 0.153 0.000 1.405 20 N HN 0.787 nan 8.380 nan 0.000 0.490 21 K N 1.747 122.313 120.400 0.276 0.000 2.442 21 K HA -0.117 4.203 4.320 -0.000 0.000 0.199 21 K C 0.264 176.929 176.600 0.108 0.000 1.044 21 K CA 1.449 57.872 56.287 0.227 0.000 0.941 21 K CB 0.156 32.764 32.500 0.181 0.000 0.759 21 K HN 0.626 nan 8.250 nan 0.000 0.472 22 E N 0.198 120.446 120.200 0.080 0.000 2.434 22 E HA -0.011 4.339 4.350 -0.000 0.000 0.207 22 E C 1.140 177.732 176.600 -0.014 0.000 0.929 22 E CA 0.919 57.334 56.400 0.026 0.000 1.001 22 E CB 0.839 30.550 29.700 0.019 0.000 1.016 22 E HN 0.587 nan 8.360 nan 0.000 0.502 23 T N -1.382 113.168 114.554 -0.007 0.000 3.556 23 T HA 0.659 5.009 4.350 -0.000 0.000 0.204 23 T C 0.661 175.239 174.700 -0.204 0.000 0.896 23 T CA 0.244 62.233 62.100 -0.184 0.000 1.380 23 T CB 0.438 69.157 68.868 -0.249 0.000 1.584 23 T HN 0.080 nan 8.240 nan 0.000 0.411 24 A N -0.140 122.631 122.820 -0.082 0.000 2.588 24 A HA 0.626 4.946 4.320 -0.000 0.000 0.309 24 A C -1.490 176.296 177.584 0.338 0.000 1.173 24 A CA -0.892 51.178 52.037 0.056 0.000 0.631 24 A CB 0.114 19.047 19.000 -0.113 0.000 1.364 24 A HN 0.454 nan 8.150 nan 0.000 0.526 25 I N 1.569 122.300 120.570 0.267 0.000 2.588 25 I HA 0.337 4.507 4.170 -0.000 0.000 0.283 25 I C 1.259 177.446 176.117 0.116 0.000 1.119 25 I CA 1.144 62.575 61.300 0.217 0.000 1.419 25 I CB 0.206 38.282 38.000 0.126 0.000 1.394 25 I HN 0.873 nan 8.210 nan 0.000 0.562 26 G N 6.151 114.799 108.800 -0.253 0.000 2.529 26 G HA2 0.078 4.038 3.960 -0.000 0.000 0.220 26 G HA3 0.078 4.038 3.960 -0.000 0.000 0.220 26 G C 0.025 174.631 174.900 -0.489 0.000 1.976 26 G CA -0.123 44.477 45.100 -0.834 0.000 0.789 26 G HN 0.556 nan 8.290 nan 0.000 0.695 27 D N -0.030 120.073 120.400 -0.496 0.000 2.339 27 D HA 0.446 5.086 4.640 -0.000 0.000 0.245 27 D C -1.423 174.836 176.300 -0.069 0.000 1.115 27 D CA 0.345 54.200 54.000 -0.243 0.000 0.917 27 D CB 2.159 42.818 40.800 -0.235 0.000 1.192 27 D HN 0.033 nan 8.370 nan 0.000 0.428 28 F N 0.947 120.751 119.950 -0.244 0.000 2.607 28 F HA 0.204 4.731 4.527 -0.000 0.000 0.322 28 F C -1.158 174.486 175.800 -0.260 0.000 1.176 28 F CA -0.448 57.409 58.000 -0.239 0.000 0.977 28 F CB 1.555 40.430 39.000 -0.208 0.000 1.242 28 F HN 0.112 nan 8.300 nan 0.000 0.465 29 Q N 5.059 124.354 119.800 -0.841 0.000 2.377 29 Q HA 0.722 5.062 4.340 -0.000 0.000 0.279 29 Q C -2.203 173.299 176.000 -0.830 0.000 1.049 29 Q CA -0.774 54.616 55.803 -0.688 0.000 0.825 29 Q CB 3.073 31.523 28.738 -0.479 0.000 1.401 29 Q HN 0.568 nan 8.270 nan 0.000 0.404 30 V N 2.039 121.557 119.914 -0.660 0.000 2.735 30 V HA 0.485 4.604 4.120 -0.000 0.000 0.310 30 V C -0.567 175.125 176.094 -0.670 0.000 1.061 30 V CA -0.791 61.050 62.300 -0.765 0.000 0.913 30 V CB 2.081 33.312 31.823 -0.988 0.000 1.005 30 V HN 0.594 nan 8.190 nan 0.000 0.428 31 V N 4.929 124.483 119.914 -0.600 0.000 2.311 31 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 31 V C -0.583 175.228 176.094 -0.470 0.000 1.022 31 V CA -0.483 61.566 62.300 -0.420 0.000 0.830 31 V CB 0.404 32.044 31.823 -0.304 0.000 1.012 31 V HN 0.726 nan 8.190 nan 0.000 0.452 32 Y N 2.156 122.261 120.300 -0.326 0.000 2.344 32 Y HA 0.463 5.013 4.550 -0.000 0.000 0.330 32 Y C 0.501 176.219 175.900 -0.303 0.000 1.330 32 Y CA -0.660 57.214 58.100 -0.376 0.000 1.479 32 Y CB 0.737 38.733 38.460 -0.775 0.000 1.428 32 Y HN 0.598 nan 8.280 nan 0.000 0.544 33 D N 0.421 120.765 120.400 -0.093 0.000 2.278 33 D HA 0.392 5.032 4.640 -0.000 0.000 0.245 33 D C -1.852 174.490 176.300 0.070 0.000 1.052 33 D CA -0.480 53.422 54.000 -0.164 0.000 0.834 33 D CB 1.095 41.563 40.800 -0.553 0.000 1.194 33 D HN 0.336 nan 8.370 nan 0.000 0.481 34 L N 4.249 125.542 121.223 0.118 0.000 2.366 34 L HA 0.455 4.795 4.340 -0.000 0.000 0.266 34 L C -0.507 176.428 176.870 0.107 0.000 1.010 34 L CA -0.189 54.742 54.840 0.150 0.000 0.879 34 L CB -0.059 42.103 42.059 0.172 0.000 1.228 34 L HN 0.698 nan 8.230 nan 0.000 0.439 35 N N 3.814 122.574 118.700 0.100 0.000 2.721 35 N HA -0.214 4.525 4.740 -0.000 0.000 0.249 35 N C 0.914 176.489 175.510 0.108 0.000 1.072 35 N CA 0.816 53.921 53.050 0.092 0.000 0.710 35 N CB -1.037 37.485 38.487 0.058 0.000 0.993 35 N HN 1.129 nan 8.380 nan 0.000 0.547 36 G N -2.606 106.281 108.800 0.145 0.000 2.195 36 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.224 36 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.224 36 G C -0.020 174.951 174.900 0.118 0.000 0.990 36 G CA 0.192 45.387 45.100 0.158 0.000 0.639 36 G HN 0.464 nan 8.290 nan 0.000 0.514 37 S N 1.626 117.381 115.700 0.093 0.000 2.532 37 S HA 0.704 5.174 4.470 -0.000 0.000 0.301 37 S C -2.734 171.899 174.600 0.056 0.000 1.083 37 S CA -1.117 57.128 58.200 0.074 0.000 1.025 37 S CB 2.664 65.916 63.200 0.087 0.000 1.056 37 S HN 0.127 nan 8.310 nan 0.000 0.494 38 P HA 0.266 nan 4.420 nan 0.000 0.275 38 P C -1.455 175.877 177.300 0.054 0.000 1.227 38 P CA -0.091 62.998 63.100 -0.018 0.000 0.781 38 P CB 0.214 31.881 31.700 -0.055 0.000 0.906 39 Y N 2.806 123.055 120.300 -0.085 0.000 2.331 39 Y HA 0.360 4.909 4.550 -0.000 0.000 0.326 39 Y C -1.004 174.834 175.900 -0.103 0.000 1.020 39 Y CA -0.926 57.142 58.100 -0.054 0.000 1.136 39 Y CB 1.241 39.706 38.460 0.008 0.000 1.157 39 Y HN 0.020 nan 8.280 nan 0.000 0.444 40 V N 6.488 126.200 119.914 -0.336 0.000 2.427 40 V HA 0.410 4.530 4.120 -0.000 0.000 0.268 40 V C 0.912 176.908 176.094 -0.164 0.000 1.046 40 V CA 0.080 62.234 62.300 -0.242 0.000 0.970 40 V CB 0.491 32.159 31.823 -0.258 0.000 1.001 40 V HN 0.958 nan 8.190 nan 0.000 0.476 41 G N 3.920 112.707 108.800 -0.022 0.000 2.539 41 G HA2 0.345 4.304 3.960 -0.000 0.000 0.258 41 G HA3 0.345 4.304 3.960 -0.000 0.000 0.258 41 G C -0.141 174.708 174.900 -0.085 0.000 1.202 41 G CA -0.525 44.638 45.100 0.106 0.000 0.851 41 G HN 0.588 nan 8.290 nan 0.000 0.556 42 Q N 0.325 120.083 119.800 -0.070 0.000 2.349 42 Q HA -0.017 4.323 4.340 -0.000 0.000 0.287 42 Q C 0.111 175.719 176.000 -0.652 0.000 1.044 42 Q CA -0.045 55.599 55.803 -0.264 0.000 0.918 42 Q CB 0.592 29.247 28.738 -0.138 0.000 1.242 42 Q HN 0.564 nan 8.270 nan 0.000 0.405 43 N N 2.378 120.775 118.700 -0.505 0.000 2.422 43 N HA 0.008 4.748 4.740 -0.000 0.000 0.264 43 N C -1.152 174.022 175.510 -0.560 0.000 1.063 43 N CA -0.032 52.711 53.050 -0.512 0.000 0.959 43 N CB 0.449 38.759 38.487 -0.295 0.000 1.087 43 N HN 0.292 nan 8.380 nan 0.000 0.483 44 H N 3.288 122.201 119.070 -0.262 0.000 2.685 44 H HA 0.259 4.815 4.556 -0.000 0.000 0.286 44 H C -0.100 175.105 175.328 -0.205 0.000 1.102 44 H CA -0.252 55.627 56.048 -0.282 0.000 1.254 44 H CB 0.519 29.904 29.762 -0.628 0.000 1.397 44 H HN 0.352 nan 8.280 nan 0.000 0.473 45 K N 1.290 121.656 120.400 -0.058 0.000 2.118 45 K HA 0.295 4.615 4.320 -0.000 0.000 0.254 45 K C 0.594 177.147 176.600 -0.077 0.000 0.961 45 K CA -0.733 55.506 56.287 -0.080 0.000 0.876 45 K CB 2.062 34.532 32.500 -0.051 0.000 1.077 45 K HN 0.337 nan 8.250 nan 0.000 0.440 46 S N 0.655 116.264 115.700 -0.151 0.000 2.584 46 S HA 0.062 4.532 4.470 -0.000 0.000 0.270 46 S C 0.741 175.355 174.600 0.024 0.000 1.346 46 S CA -0.469 57.620 58.200 -0.187 0.000 1.018 46 S CB 0.174 63.238 63.200 -0.226 0.000 0.899 46 S HN 0.450 nan 8.310 nan 0.000 0.542 47 F N 2.110 122.005 119.950 -0.092 0.000 2.502 47 F HA 0.219 4.746 4.527 -0.000 0.000 0.298 47 F C 1.004 176.678 175.800 -0.210 0.000 1.111 47 F CA -0.121 57.826 58.000 -0.089 0.000 1.445 47 F CB -1.000 38.028 39.000 0.046 0.000 1.081 47 F HN 0.516 nan 8.300 nan 0.000 0.558 48 I N -3.320 117.177 120.570 -0.121 0.000 3.264 48 I HA 0.700 4.870 4.170 -0.000 0.000 0.309 48 I C 0.228 176.356 176.117 0.018 0.000 1.099 48 I CA -0.867 60.316 61.300 -0.195 0.000 0.989 48 I CB 1.835 39.523 38.000 -0.520 0.000 1.250 48 I HN -0.150 nan 8.210 nan 0.000 0.478 49 T N -2.574 111.939 114.554 -0.070 0.000 2.762 49 T HA 0.724 5.074 4.350 -0.000 0.000 0.272 49 T C 0.631 175.164 174.700 -0.279 0.000 0.982 49 T CA -0.380 61.708 62.100 -0.021 0.000 1.013 49 T CB 0.967 69.818 68.868 -0.027 0.000 1.309 49 T HN 1.900 nan 8.240 nan 0.000 0.572 50 G N -0.128 108.545 108.800 -0.211 0.000 2.131 50 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.201 50 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.201 50 G C -0.306 174.350 174.900 -0.406 0.000 1.000 50 G CA -0.383 44.533 45.100 -0.306 0.000 0.680 50 G HN 0.630 nan 8.290 nan 0.000 0.514 51 F N 0.589 120.493 119.950 -0.076 0.000 2.450 51 F HA 0.692 5.219 4.527 -0.000 0.000 0.328 51 F C 0.956 176.633 175.800 -0.205 0.000 1.068 51 F CA -0.487 57.440 58.000 -0.123 0.000 1.007 51 F CB 1.613 40.564 39.000 -0.081 0.000 1.251 51 F HN -0.066 nan 8.300 nan 0.000 0.492 52 T N 3.975 118.420 114.554 -0.182 0.000 2.749 52 T HA 0.311 4.661 4.350 -0.000 0.000 0.287 52 T C -2.593 171.950 174.700 -0.260 0.000 0.970 52 T CA -1.372 60.544 62.100 -0.306 0.000 0.980 52 T CB 1.027 69.560 68.868 -0.559 0.000 0.924 52 T HN 0.214 nan 8.240 nan 0.000 0.456 53 P HA 0.397 nan 4.420 nan 0.000 0.275 53 P C -1.085 176.169 177.300 -0.076 0.000 1.228 53 P CA -0.414 62.629 63.100 -0.095 0.000 0.786 53 P CB 1.013 32.663 31.700 -0.084 0.000 0.927 54 V N 2.966 122.815 119.914 -0.108 0.000 2.686 54 V HA 0.365 4.485 4.120 -0.000 0.000 0.306 54 V C 0.045 176.022 176.094 -0.195 0.000 1.065 54 V CA -0.617 61.593 62.300 -0.150 0.000 0.894 54 V CB 2.089 33.708 31.823 -0.340 0.000 1.004 54 V HN 0.528 nan 8.190 nan 0.000 0.424 55 K N 5.012 125.322 120.400 -0.150 0.000 2.307 55 K HA 0.659 4.979 4.320 -0.000 0.000 0.263 55 K C -1.238 175.260 176.600 -0.170 0.000 0.973 55 K CA -0.580 55.603 56.287 -0.173 0.000 0.846 55 K CB 1.173 33.595 32.500 -0.129 0.000 1.100 55 K HN 0.685 nan 8.250 nan 0.000 0.438 56 I N 3.130 123.537 120.570 -0.271 0.000 2.337 56 I HA 0.090 4.260 4.170 -0.000 0.000 0.285 56 I C -0.091 175.821 176.117 -0.341 0.000 1.041 56 I CA -0.451 60.630 61.300 -0.365 0.000 1.199 56 I CB 1.652 39.315 38.000 -0.561 0.000 1.370 56 I HN 0.439 nan 8.210 nan 0.000 0.470 57 S N 7.468 123.038 115.700 -0.216 0.000 2.410 57 S HA 0.557 5.027 4.470 -0.000 0.000 0.304 57 S C -0.231 174.311 174.600 -0.096 0.000 1.095 57 S CA -0.573 57.542 58.200 -0.142 0.000 1.089 57 S CB 0.208 63.367 63.200 -0.069 0.000 0.968 57 S HN 0.391 nan 8.310 nan 0.000 0.480 58 L N 3.482 124.650 121.223 -0.092 0.000 2.375 58 L HA 0.391 4.731 4.340 -0.000 0.000 0.271 58 L C 0.492 177.415 176.870 0.089 0.000 1.107 58 L CA -0.674 54.169 54.840 0.005 0.000 0.806 58 L CB 0.727 42.799 42.059 0.021 0.000 1.146 58 L HN 0.533 nan 8.230 nan 0.000 0.447 59 D N 1.954 122.425 120.400 0.118 0.000 2.845 59 D HA 0.044 4.684 4.640 -0.000 0.000 0.235 59 D C -0.180 176.215 176.300 0.158 0.000 1.158 59 D CA -0.380 53.692 54.000 0.120 0.000 0.990 59 D CB -0.387 40.467 40.800 0.090 0.000 1.094 59 D HN 0.177 nan 8.370 nan 0.000 0.486 60 F N 2.166 122.145 119.950 0.047 0.000 2.607 60 F HA 0.174 4.700 4.527 -0.000 0.000 0.374 60 F C -1.135 174.702 175.800 0.061 0.000 1.104 60 F CA -1.269 56.770 58.000 0.065 0.000 1.296 60 F CB 0.910 39.937 39.000 0.045 0.000 1.085 60 F HN 0.214 nan 8.300 nan 0.000 0.584 61 P HA 0.057 nan 4.420 nan 0.000 0.274 61 P C 0.640 177.802 177.300 -0.230 0.000 1.352 61 P CA 0.515 63.040 63.100 -0.959 0.000 0.947 61 P CB 0.196 31.100 31.700 -1.325 0.000 1.437 62 S N -0.870 114.785 115.700 -0.075 0.000 2.453 62 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 62 S C 0.849 175.540 174.600 0.151 0.000 1.005 62 S CA 0.135 58.367 58.200 0.052 0.000 0.949 62 S CB -0.372 62.844 63.200 0.027 0.000 0.774 62 S HN 0.311 nan 8.310 nan 0.000 0.510 63 E N 0.312 120.600 120.200 0.147 0.000 2.158 63 E HA 0.505 4.855 4.350 -0.000 0.000 0.271 63 E C -1.435 175.304 176.600 0.231 0.000 0.911 63 E CA -1.079 55.389 56.400 0.113 0.000 0.767 63 E CB 1.003 30.763 29.700 0.100 0.000 1.120 63 E HN 0.538 nan 8.360 nan 0.000 0.405 64 Y N 2.040 122.418 120.300 0.130 0.000 2.597 64 Y HA 0.455 5.005 4.550 -0.000 0.000 0.340 64 Y C -0.700 175.303 175.900 0.172 0.000 1.097 64 Y CA -1.613 56.581 58.100 0.157 0.000 1.037 64 Y CB 0.443 38.991 38.460 0.147 0.000 1.305 64 Y HN 0.225 nan 8.280 nan 0.000 0.463 65 I N 3.529 124.286 120.570 0.312 0.000 2.710 65 I HA 0.017 4.187 4.170 -0.000 0.000 0.286 65 I C 0.581 176.871 176.117 0.287 0.000 1.181 65 I CA 0.591 62.064 61.300 0.290 0.000 1.430 65 I CB 0.528 38.753 38.000 0.374 0.000 1.367 65 I HN 0.972 nan 8.210 nan 0.000 0.577 66 M N 3.615 123.332 119.600 0.196 0.000 2.338 66 M HA 0.217 4.697 4.480 -0.000 0.000 0.276 66 M C 0.285 176.685 176.300 0.167 0.000 1.057 66 M CA 0.325 55.729 55.300 0.174 0.000 1.079 66 M CB 1.022 33.669 32.600 0.079 0.000 1.547 66 M HN 0.643 nan 8.290 nan 0.000 0.549 67 E N 0.684 120.993 120.200 0.183 0.000 2.381 67 E HA 0.413 4.763 4.350 -0.000 0.000 0.286 67 E C -1.881 174.825 176.600 0.177 0.000 0.960 67 E CA -0.436 56.057 56.400 0.155 0.000 0.793 67 E CB 2.682 32.435 29.700 0.089 0.000 1.225 67 E HN -0.104 nan 8.360 nan 0.000 0.420 68 V N 3.092 123.109 119.914 0.171 0.000 2.495 68 V HA 0.664 4.783 4.120 -0.000 0.000 0.298 68 V C -0.302 175.811 176.094 0.032 0.000 1.031 68 V CA -0.312 62.062 62.300 0.124 0.000 0.871 68 V CB 1.421 33.443 31.823 0.332 0.000 0.988 68 V HN 0.756 nan 8.190 nan 0.000 0.432 69 S N 2.689 118.283 115.700 -0.176 0.000 2.651 69 S HA 1.036 5.506 4.470 -0.000 0.000 0.279 69 S C -0.300 173.879 174.600 -0.702 0.000 1.148 69 S CA -0.078 57.848 58.200 -0.457 0.000 0.837 69 S CB 2.400 65.390 63.200 -0.350 0.000 1.138 69 S HN 1.494 nan 8.310 nan 0.000 0.478 70 G N -0.400 107.645 108.800 -1.258 0.000 2.364 70 G HA2 0.524 4.484 3.960 -0.000 0.000 0.286 70 G HA3 0.524 4.484 3.960 -0.000 0.000 0.286 70 G C -2.595 171.880 174.900 -0.710 0.000 1.241 70 G CA -0.616 44.036 45.100 -0.747 0.000 0.887 70 G HN 0.711 nan 8.290 nan 0.000 0.484 71 Y N 0.107 120.363 120.300 -0.073 0.000 2.470 71 Y HA 0.616 5.166 4.550 -0.000 0.000 0.341 71 Y C 0.231 176.301 175.900 0.282 0.000 1.021 71 Y CA -0.459 57.705 58.100 0.108 0.000 1.025 71 Y CB 2.633 41.105 38.460 0.021 0.000 1.266 71 Y HN 0.717 nan 8.280 nan 0.000 0.448 72 T N -0.315 114.495 114.554 0.426 0.000 2.823 72 T HA 0.936 5.286 4.350 -0.000 0.000 0.279 72 T C 0.014 174.839 174.700 0.209 0.000 0.998 72 T CA -0.592 61.685 62.100 0.295 0.000 0.994 72 T CB 1.784 70.785 68.868 0.222 0.000 0.960 72 T HN 0.963 nan 8.240 nan 0.000 0.448 73 G N 1.418 110.308 108.800 0.150 0.000 2.687 73 G HA2 0.466 4.426 3.960 -0.000 0.000 0.291 73 G HA3 0.466 4.426 3.960 -0.000 0.000 0.291 73 G C -1.557 173.384 174.900 0.067 0.000 1.420 73 G CA -0.929 44.229 45.100 0.097 0.000 0.796 73 G HN 0.809 nan 8.290 nan 0.000 0.485 74 N N -0.303 118.420 118.700 0.039 0.000 2.455 74 N HA 0.499 5.239 4.740 -0.000 0.000 0.280 74 N C -1.181 174.319 175.510 -0.017 0.000 1.055 74 N CA -0.082 52.986 53.050 0.030 0.000 0.961 74 N CB 1.723 40.222 38.487 0.020 0.000 1.121 74 N HN 0.187 nan 8.380 nan 0.000 0.476 75 V N 2.369 122.272 119.914 -0.019 0.000 2.524 75 V HA 0.192 4.312 4.120 -0.000 0.000 0.297 75 V C 0.381 176.495 176.094 0.033 0.000 1.035 75 V CA -0.688 61.535 62.300 -0.129 0.000 0.867 75 V CB 1.273 32.805 31.823 -0.485 0.000 1.004 75 V HN 0.873 nan 8.190 nan 0.000 0.426 76 S N 3.781 119.511 115.700 0.051 0.000 3.521 76 S HA -0.218 4.252 4.470 -0.000 0.000 0.362 76 S C 1.401 176.029 174.600 0.047 0.000 1.044 76 S CA 1.669 59.952 58.200 0.138 0.000 1.091 76 S CB -1.196 62.209 63.200 0.342 0.000 0.908 76 S HN 2.261 nan 8.310 nan 0.000 0.473 77 G N -1.574 107.192 108.800 -0.055 0.000 2.175 77 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.244 77 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.244 77 G C -0.295 174.373 174.900 -0.387 0.000 0.982 77 G CA 0.230 45.182 45.100 -0.247 0.000 0.641 77 G HN 0.684 nan 8.290 nan 0.000 0.527 78 Y N -0.587 119.774 120.300 0.102 0.000 2.446 78 Y HA 0.603 5.153 4.550 -0.000 0.000 0.345 78 Y C 0.441 176.403 175.900 0.103 0.000 0.984 78 Y CA -1.119 57.055 58.100 0.123 0.000 1.058 78 Y CB 2.234 40.815 38.460 0.201 0.000 1.220 78 Y HN 0.055 nan 8.280 nan 0.000 0.455 79 V N 5.111 125.177 119.914 0.255 0.000 2.432 79 V HA 0.486 4.605 4.120 -0.000 0.000 0.271 79 V C -0.069 176.154 176.094 0.216 0.000 1.046 79 V CA -0.375 62.033 62.300 0.181 0.000 0.945 79 V CB 0.364 32.270 31.823 0.138 0.000 0.992 79 V HN 0.624 nan 8.190 nan 0.000 0.471 80 V N 3.346 123.372 119.914 0.186 0.000 3.160 80 V HA 0.658 4.778 4.120 -0.000 0.000 0.310 80 V C -0.418 175.784 176.094 0.179 0.000 1.181 80 V CA -0.993 61.426 62.300 0.199 0.000 1.047 80 V CB 2.154 34.119 31.823 0.238 0.000 1.068 80 V HN 0.312 nan 8.190 nan 0.000 0.441 81 V N 2.624 122.652 119.914 0.191 0.000 2.387 81 V HA 0.347 4.467 4.120 -0.000 0.000 0.260 81 V C 1.441 177.643 176.094 0.179 0.000 1.054 81 V CA -0.020 62.412 62.300 0.221 0.000 0.967 81 V CB 0.041 31.979 31.823 0.193 0.000 1.036 81 V HN 0.910 nan 8.190 nan 0.000 0.481 82 R N 2.374 122.982 120.500 0.180 0.000 2.200 82 R HA 0.164 4.504 4.340 -0.000 0.000 0.208 82 R C 0.763 177.135 176.300 0.120 0.000 1.033 82 R CA 0.429 56.595 56.100 0.110 0.000 1.000 82 R CB 0.391 30.726 30.300 0.058 0.000 0.906 82 R HN 0.594 nan 8.270 nan 0.000 0.462 83 S N -0.215 115.588 115.700 0.173 0.000 2.550 83 S HA 0.592 5.062 4.470 -0.000 0.000 0.270 83 S C -1.710 172.958 174.600 0.114 0.000 1.145 83 S CA -0.772 57.504 58.200 0.126 0.000 0.852 83 S CB 1.285 64.540 63.200 0.093 0.000 1.119 83 S HN 0.057 nan 8.310 nan 0.000 0.465 84 L N 1.966 123.217 121.223 0.048 0.000 2.434 84 L HA 0.694 5.033 4.340 -0.000 0.000 0.260 84 L C -1.025 175.756 176.870 -0.148 0.000 0.983 84 L CA -0.573 54.219 54.840 -0.080 0.000 0.820 84 L CB 2.814 44.820 42.059 -0.087 0.000 1.361 84 L HN 0.706 nan 8.230 nan 0.000 0.410 85 T N 1.351 115.697 114.554 -0.346 0.000 2.971 85 T HA 0.603 4.953 4.350 -0.000 0.000 0.304 85 T C -1.176 173.318 174.700 -0.342 0.000 1.038 85 T CA -0.428 61.526 62.100 -0.242 0.000 1.007 85 T CB 1.148 69.913 68.868 -0.171 0.000 1.055 85 T HN 0.123 nan 8.240 nan 0.000 0.451 86 F N 2.254 122.328 119.950 0.205 0.000 2.467 86 F HA 0.579 5.106 4.527 -0.000 0.000 0.336 86 F C 0.398 176.355 175.800 0.260 0.000 1.123 86 F CA -0.960 57.189 58.000 0.248 0.000 0.964 86 F CB 1.715 40.875 39.000 0.268 0.000 1.136 86 F HN 0.224 nan 8.300 nan 0.000 0.447 87 K N 2.764 123.367 120.400 0.337 0.000 2.358 87 K HA 0.543 4.863 4.320 -0.000 0.000 0.260 87 K C -0.399 176.327 176.600 0.210 0.000 0.956 87 K CA -0.391 56.029 56.287 0.223 0.000 0.834 87 K CB 1.329 33.892 32.500 0.106 0.000 1.102 87 K HN 0.819 nan 8.250 nan 0.000 0.431 88 T N -0.264 114.402 114.554 0.187 0.000 2.922 88 T HA 0.192 4.542 4.350 -0.000 0.000 0.281 88 T C 1.085 175.753 174.700 -0.053 0.000 1.005 88 T CA -0.730 61.414 62.100 0.073 0.000 0.982 88 T CB 0.803 69.757 68.868 0.144 0.000 1.158 88 T HN 0.658 nan 8.240 nan 0.000 0.566 89 N N -0.065 118.499 118.700 -0.228 0.000 2.571 89 N HA -0.024 4.716 4.740 -0.000 0.000 0.189 89 N C 0.920 176.371 175.510 -0.100 0.000 1.154 89 N CA 0.421 53.344 53.050 -0.211 0.000 0.907 89 N CB -0.137 38.115 38.487 -0.392 0.000 0.977 89 N HN 0.658 nan 8.380 nan 0.000 0.449 90 K N -0.482 119.886 120.400 -0.053 0.000 2.387 90 K HA 0.133 4.452 4.320 -0.000 0.000 0.197 90 K C 0.470 177.047 176.600 -0.038 0.000 1.127 90 K CA 0.329 56.602 56.287 -0.022 0.000 0.950 90 K CB 0.682 33.191 32.500 0.015 0.000 1.017 90 K HN 0.256 nan 8.250 nan 0.000 0.519 91 K N -0.056 120.315 120.400 -0.048 0.000 2.670 91 K HA 0.225 4.545 4.320 -0.000 0.000 0.289 91 K C -1.510 174.976 176.600 -0.190 0.000 1.045 91 K CA -0.665 55.528 56.287 -0.157 0.000 0.834 91 K CB 1.382 33.715 32.500 -0.279 0.000 1.531 91 K HN -0.239 nan 8.250 nan 0.000 0.376 92 T N 1.421 115.805 114.554 -0.283 0.000 2.797 92 T HA 0.533 4.883 4.350 -0.000 0.000 0.279 92 T C -1.496 173.015 174.700 -0.315 0.000 0.991 92 T CA -0.358 61.638 62.100 -0.175 0.000 0.979 92 T CB 0.207 69.017 68.868 -0.097 0.000 0.943 92 T HN 0.343 nan 8.240 nan 0.000 0.444 93 Y N 1.631 121.993 120.300 0.104 0.000 2.328 93 Y HA 0.633 5.183 4.550 -0.000 0.000 0.333 93 Y C 0.915 176.776 175.900 -0.065 0.000 0.958 93 Y CA -0.192 57.999 58.100 0.152 0.000 1.167 93 Y CB 1.616 40.288 38.460 0.352 0.000 1.151 93 Y HN 1.100 nan 8.280 nan 0.000 0.470 94 G N 3.385 111.919 108.800 -0.444 0.000 2.362 94 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.517 94 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.517 94 G C -3.014 171.581 174.900 -0.509 0.000 1.256 94 G CA -1.369 43.084 45.100 -1.078 0.000 1.027 94 G HN 0.483 nan 8.290 nan 0.000 0.491 95 P HA 0.533 nan 4.420 nan 0.000 0.272 95 P C -1.450 175.470 177.300 -0.633 0.000 1.223 95 P CA 0.103 62.940 63.100 -0.438 0.000 0.784 95 P CB 0.449 32.023 31.700 -0.210 0.000 0.923 96 Y N -0.033 120.151 120.300 -0.193 0.000 2.376 96 Y HA 0.557 5.107 4.550 -0.000 0.000 0.340 96 Y C 1.224 176.896 175.900 -0.380 0.000 0.965 96 Y CA 0.454 58.269 58.100 -0.475 0.000 1.078 96 Y CB 1.802 40.055 38.460 -0.345 0.000 1.193 96 Y HN 0.940 nan 8.280 nan 0.000 0.452 97 G N 0.441 109.020 108.800 -0.368 0.000 2.482 97 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.214 97 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.214 97 G C -1.778 173.105 174.900 -0.028 0.000 1.271 97 G CA -0.728 44.370 45.100 -0.003 0.000 0.944 97 G HN 0.606 nan 8.290 nan 0.000 0.568 98 V N 1.494 121.397 119.914 -0.019 0.000 2.350 98 V HA 0.532 4.651 4.120 -0.000 0.000 0.276 98 V C 1.110 177.068 176.094 -0.226 0.000 1.028 98 V CA 0.423 62.666 62.300 -0.094 0.000 0.860 98 V CB 1.043 32.824 31.823 -0.069 0.000 0.990 98 V HN 1.436 nan 8.190 nan 0.000 0.453 99 T N 0.817 115.158 114.554 -0.355 0.000 4.313 99 T HA 0.351 4.701 4.350 -0.000 0.000 0.272 99 T C 0.116 174.230 174.700 -0.976 0.000 1.298 99 T CA -0.175 61.438 62.100 -0.812 0.000 1.124 99 T CB -0.033 68.515 68.868 -0.534 0.000 1.352 99 T HN 0.551 nan 8.240 nan 0.000 1.013 100 S N 0.827 116.064 115.700 -0.772 0.000 2.546 100 S HA 0.784 5.254 4.470 -0.000 0.000 0.272 100 S C 0.135 174.681 174.600 -0.090 0.000 1.140 100 S CA 0.390 58.363 58.200 -0.378 0.000 0.920 100 S CB 1.088 64.171 63.200 -0.194 0.000 1.083 100 S HN 1.444 nan 8.310 nan 0.000 0.476 101 G N 2.390 111.247 108.800 0.095 0.000 2.250 101 G HA2 0.035 3.995 3.960 -0.000 0.000 0.189 101 G HA3 0.035 3.995 3.960 -0.000 0.000 0.189 101 G C -0.902 174.166 174.900 0.280 0.000 1.298 101 G CA -0.124 45.086 45.100 0.184 0.000 1.246 101 G HN 0.999 nan 8.290 nan 0.000 0.513 102 T N 4.347 119.047 114.554 0.243 0.000 2.743 102 T HA 0.653 5.003 4.350 -0.000 0.000 0.292 102 T C -2.336 172.414 174.700 0.084 0.000 0.972 102 T CA -0.588 61.605 62.100 0.155 0.000 0.967 102 T CB 2.063 71.002 68.868 0.118 0.000 0.926 102 T HN 0.544 nan 8.240 nan 0.000 0.459 103 P HA 0.513 nan 4.420 nan 0.000 0.276 103 P C -1.083 176.124 177.300 -0.155 0.000 1.244 103 P CA -0.568 62.227 63.100 -0.508 0.000 0.801 103 P CB 0.705 31.979 31.700 -0.711 0.000 1.006 104 F N -0.771 119.041 119.950 -0.230 0.000 2.631 104 F HA 0.685 5.212 4.527 -0.000 0.000 0.308 104 F C -1.397 174.341 175.800 -0.103 0.000 1.097 104 F CA -0.984 56.946 58.000 -0.117 0.000 0.952 104 F CB 1.881 40.847 39.000 -0.057 0.000 1.307 104 F HN 0.379 nan 8.300 nan 0.000 0.450 105 N N 2.259 120.995 118.700 0.059 0.000 2.516 105 N HA 0.461 5.201 4.740 -0.000 0.000 0.268 105 N C -2.633 172.937 175.510 0.101 0.000 1.096 105 N CA -0.548 52.496 53.050 -0.010 0.000 0.954 105 N CB 2.232 40.653 38.487 -0.110 0.000 1.676 105 N HN 1.004 nan 8.380 nan 0.000 0.490 106 L N 1.844 123.144 121.223 0.127 0.000 2.353 106 L HA 0.637 4.977 4.340 -0.000 0.000 0.270 106 L C -2.895 174.036 176.870 0.102 0.000 1.003 106 L CA -1.263 53.646 54.840 0.115 0.000 0.862 106 L CB 1.534 43.677 42.059 0.139 0.000 1.221 106 L HN 0.436 nan 8.230 nan 0.000 0.430 107 P HA 0.511 nan 4.420 nan 0.000 0.290 107 P C -1.215 176.136 177.300 0.084 0.000 1.275 107 P CA -0.302 62.843 63.100 0.076 0.000 0.841 107 P CB 1.399 33.129 31.700 0.050 0.000 1.042 108 I N 1.645 122.277 120.570 0.105 0.000 2.389 108 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 108 I C 1.250 177.430 176.117 0.105 0.000 0.999 108 I CA 0.086 61.450 61.300 0.107 0.000 1.129 108 I CB 1.452 39.536 38.000 0.139 0.000 1.288 108 I HN 0.341 nan 8.210 nan 0.000 0.444 109 E N 3.319 123.567 120.200 0.080 0.000 2.140 109 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 109 E C 0.397 177.044 176.600 0.078 0.000 0.973 109 E CA 0.568 57.012 56.400 0.073 0.000 0.829 109 E CB 0.357 30.088 29.700 0.051 0.000 0.781 109 E HN 0.601 nan 8.360 nan 0.000 0.466 110 N N -0.573 118.167 118.700 0.067 0.000 2.519 110 N HA 0.350 5.090 4.740 -0.000 0.000 0.291 110 N C -0.912 174.625 175.510 0.046 0.000 1.107 110 N CA 0.074 53.155 53.050 0.052 0.000 0.904 110 N CB 1.762 40.269 38.487 0.034 0.000 1.500 110 N HN 0.195 nan 8.380 nan 0.000 0.510 111 G N 1.589 110.412 108.800 0.038 0.000 2.359 111 G HA2 0.151 4.111 3.960 -0.000 0.000 0.303 111 G HA3 0.151 4.111 3.960 -0.000 0.000 0.303 111 G C -2.171 172.757 174.900 0.047 0.000 1.293 111 G CA -0.899 44.222 45.100 0.034 0.000 0.964 111 G HN 0.456 nan 8.290 nan 0.000 0.531 112 L N -0.600 120.660 121.223 0.061 0.000 2.424 112 L HA 0.614 4.954 4.340 -0.000 0.000 0.258 112 L C -0.231 176.710 176.870 0.118 0.000 0.995 112 L CA -0.978 53.920 54.840 0.097 0.000 0.821 112 L CB 2.463 44.561 42.059 0.064 0.000 1.383 112 L HN 0.555 nan 8.230 nan 0.000 0.410 113 I N 2.298 122.960 120.570 0.154 0.000 2.352 113 I HA 0.118 4.288 4.170 -0.000 0.000 0.290 113 I C 0.805 177.004 176.117 0.137 0.000 1.036 113 I CA -0.220 61.149 61.300 0.114 0.000 1.336 113 I CB 1.325 39.398 38.000 0.123 0.000 1.407 113 I HN 0.448 nan 8.210 nan 0.000 0.497 114 V N 2.429 122.420 119.914 0.129 0.000 3.346 114 V HA 0.682 4.801 4.120 -0.000 0.000 0.309 114 V C 0.403 176.612 176.094 0.191 0.000 1.457 114 V CA 0.015 62.424 62.300 0.182 0.000 1.069 114 V CB -0.040 31.860 31.823 0.129 0.000 0.944 114 V HN 0.816 nan 8.190 nan 0.000 0.449 115 G N -0.397 108.486 108.800 0.138 0.000 2.489 115 G HA2 0.620 4.579 3.960 -0.000 0.000 0.291 115 G HA3 0.620 4.579 3.960 -0.000 0.000 0.291 115 G C -1.990 173.026 174.900 0.195 0.000 1.487 115 G CA -0.597 44.604 45.100 0.169 0.000 0.795 115 G HN 0.068 nan 8.290 nan 0.000 0.513 116 F N 0.097 120.436 119.950 0.648 0.000 2.599 116 F HA 0.768 5.295 4.527 -0.000 0.000 0.311 116 F C 0.216 176.371 175.800 0.591 0.000 1.076 116 F CA -0.663 57.751 58.000 0.690 0.000 0.937 116 F CB 3.097 42.599 39.000 0.837 0.000 1.282 116 F HN 0.708 nan 8.300 nan 0.000 0.460 117 K N 0.710 121.418 120.400 0.513 0.000 2.556 117 K HA 0.964 5.284 4.320 -0.000 0.000 0.274 117 K C -0.872 175.437 176.600 -0.486 0.000 0.966 117 K CA -1.020 55.230 56.287 -0.062 0.000 0.865 117 K CB 2.640 35.205 32.500 0.109 0.000 1.444 117 K HN 0.878 nan 8.250 nan 0.000 0.433 118 G N -0.008 108.073 108.800 -1.198 0.000 2.441 118 G HA2 0.391 4.351 3.960 -0.000 0.000 0.225 118 G HA3 0.391 4.351 3.960 -0.000 0.000 0.225 118 G C -1.646 172.646 174.900 -1.014 0.000 1.200 118 G CA -0.095 44.472 45.100 -0.888 0.000 0.947 118 G HN 0.813 nan 8.290 nan 0.000 0.484 119 S N -1.011 114.187 115.700 -0.837 0.000 2.535 119 S HA 0.726 5.196 4.470 -0.000 0.000 0.272 119 S C -1.717 172.742 174.600 -0.235 0.000 1.149 119 S CA -0.618 57.284 58.200 -0.496 0.000 0.888 119 S CB 1.185 63.915 63.200 -0.783 0.000 1.110 119 S HN 0.834 nan 8.310 nan 0.000 0.463 120 I N 3.858 124.365 120.570 -0.105 0.000 2.512 120 I HA 0.520 4.690 4.170 -0.000 0.000 0.287 120 I C 0.784 176.623 176.117 -0.463 0.000 1.069 120 I CA -0.663 60.525 61.300 -0.188 0.000 1.056 120 I CB 1.963 39.901 38.000 -0.104 0.000 1.229 120 I HN 0.806 nan 8.210 nan 0.000 0.429 121 G N 3.635 112.084 108.800 -0.585 0.000 2.930 121 G HA2 0.134 4.094 3.960 -0.000 0.000 0.209 121 G HA3 0.134 4.094 3.960 -0.000 0.000 0.209 121 G C 0.729 175.053 174.900 -0.960 0.000 2.018 121 G CA 0.257 44.693 45.100 -1.107 0.000 0.751 121 G HN 0.545 nan 8.290 nan 0.000 0.770 122 Y N -1.119 118.671 120.300 -0.851 0.000 2.286 122 Y HA 0.099 4.649 4.550 -0.000 0.000 0.293 122 Y C 0.923 176.195 175.900 -1.046 0.000 1.124 122 Y CA 0.116 57.614 58.100 -1.004 0.000 1.178 122 Y CB 0.341 37.846 38.460 -1.593 0.000 1.010 122 Y HN 0.148 nan 8.280 nan 0.000 0.536 123 W N -1.011 120.321 121.300 0.053 0.000 3.017 123 W HA 0.314 4.974 4.660 -0.000 0.000 0.341 123 W C -1.160 175.310 176.519 -0.081 0.000 1.180 123 W CA -1.593 55.761 57.345 0.015 0.000 1.097 123 W CB 0.441 29.973 29.460 0.120 0.000 1.468 123 W HN -0.442 nan 8.180 nan 0.000 0.584 124 L N 3.012 124.339 121.223 0.173 0.000 2.565 124 L HA 0.058 4.398 4.340 -0.000 0.000 0.275 124 L C 1.061 177.975 176.870 0.072 0.000 1.137 124 L CA 0.813 55.676 54.840 0.038 0.000 0.915 124 L CB -0.367 41.680 42.059 -0.021 0.000 1.232 124 L HN 0.235 nan 8.230 nan 0.000 0.473 125 D N 4.514 124.900 120.400 -0.023 0.000 2.117 125 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 125 D C -0.260 176.132 176.300 0.153 0.000 0.982 125 D CA 1.879 55.901 54.000 0.035 0.000 0.828 125 D CB 0.027 40.785 40.800 -0.070 0.000 0.967 125 D HN 0.630 nan 8.370 nan 0.000 0.464 126 Y N -1.606 118.749 120.300 0.092 0.000 2.810 126 Y HA 0.439 4.989 4.550 -0.000 0.000 0.355 126 Y C -1.732 174.275 175.900 0.178 0.000 1.211 126 Y CA -2.221 55.944 58.100 0.110 0.000 1.112 126 Y CB 0.289 38.749 38.460 0.000 0.000 1.383 126 Y HN -0.136 nan 8.280 nan 0.000 0.458 127 F N -1.001 119.032 119.950 0.139 0.000 2.693 127 F HA 0.912 5.438 4.527 -0.000 0.000 0.309 127 F C -1.531 174.308 175.800 0.064 0.000 1.129 127 F CA -1.297 56.731 58.000 0.046 0.000 0.948 127 F CB 1.499 40.480 39.000 -0.031 0.000 1.315 127 F HN 0.612 nan 8.300 nan 0.000 0.447 128 S N 1.878 117.529 115.700 -0.082 0.000 2.671 128 S HA 0.864 5.334 4.470 -0.000 0.000 0.299 128 S C -1.028 173.563 174.600 -0.016 0.000 1.116 128 S CA -0.950 57.119 58.200 -0.219 0.000 0.912 128 S CB 1.961 65.052 63.200 -0.182 0.000 1.130 128 S HN 0.681 nan 8.310 nan 0.000 0.501 129 M N 1.570 121.109 119.600 -0.102 0.000 2.518 129 M HA 0.467 4.946 4.480 -0.000 0.000 0.300 129 M C -1.839 174.420 176.300 -0.067 0.000 1.175 129 M CA -0.542 54.733 55.300 -0.042 0.000 0.890 129 M CB 1.731 34.301 32.600 -0.049 0.000 1.710 129 M HN 0.576 nan 8.290 nan 0.000 0.453 130 Y N 2.562 122.802 120.300 -0.101 0.000 2.313 130 Y HA 0.593 5.143 4.550 -0.000 0.000 0.332 130 Y C -0.369 175.507 175.900 -0.041 0.000 1.071 130 Y CA -0.338 57.731 58.100 -0.052 0.000 1.169 130 Y CB 0.777 39.222 38.460 -0.025 0.000 1.192 130 Y HN 0.456 nan 8.280 nan 0.000 0.487 131 L N 2.608 123.890 121.223 0.098 0.000 2.342 131 L HA 0.767 5.107 4.340 -0.000 0.000 0.271 131 L C -0.081 176.830 176.870 0.069 0.000 1.008 131 L CA -0.647 54.237 54.840 0.072 0.000 0.818 131 L CB 2.108 44.190 42.059 0.038 0.000 1.296 131 L HN 0.619 nan 8.230 nan 0.000 0.427 132 S N 1.192 116.929 115.700 0.062 0.000 2.643 132 S HA 0.691 5.161 4.470 -0.000 0.000 0.270 132 S C -1.087 173.532 174.600 0.032 0.000 1.166 132 S CA -0.585 57.642 58.200 0.045 0.000 0.815 132 S CB 1.313 64.543 63.200 0.049 0.000 1.139 132 S HN 0.466 nan 8.310 nan 0.000 0.472 133 L N 0.000 121.235 121.223 0.019 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.844 54.840 0.007 0.000 0.813 133 L CB 0.000 42.061 42.059 0.003 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502