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 1wun_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.135 176.117 0.030 0.000 1.063 16 I CA 0.000 61.321 61.300 0.035 0.000 1.566 16 I CB 0.000 38.007 38.000 0.012 0.000 1.214 17 V N 4.421 124.360 119.914 0.041 0.000 2.347 17 V HA 0.678 4.808 4.120 0.016 0.000 0.280 17 V C 1.072 177.178 176.094 0.020 0.000 1.021 17 V CA 0.567 62.884 62.300 0.027 0.000 0.847 17 V CB 1.122 32.963 31.823 0.030 0.000 0.990 17 V HN 1.165 nan 8.190 nan 0.000 0.444 18 G N 3.772 112.573 108.800 0.001 0.000 2.136 18 G HA2 -0.141 3.828 3.960 0.016 0.000 0.242 18 G HA3 -0.141 3.828 3.960 0.016 0.000 0.242 18 G C 0.445 175.336 174.900 -0.014 0.000 0.989 18 G CA 0.171 45.260 45.100 -0.018 0.000 0.682 18 G HN 1.245 nan 8.290 nan 0.000 0.522 19 G N -0.966 107.833 108.800 -0.001 0.000 2.736 19 G HA2 0.767 4.737 3.960 0.016 0.000 0.229 19 G HA3 0.767 4.737 3.960 0.016 0.000 0.229 19 G C -0.164 174.728 174.900 -0.014 0.000 1.380 19 G CA -0.329 44.771 45.100 -0.001 0.000 1.040 19 G HN 0.477 nan 8.290 nan 0.000 0.568 20 K N -1.565 118.823 120.400 -0.019 0.000 2.495 20 K HA 0.498 4.828 4.320 0.016 0.000 0.268 20 K C -1.087 175.492 176.600 -0.035 0.000 1.008 20 K CA -0.829 55.444 56.287 -0.023 0.000 0.882 20 K CB 2.491 34.980 32.500 -0.019 0.000 1.443 20 K HN 0.228 nan 8.250 nan 0.000 0.447 21 V N 1.220 121.119 119.914 -0.025 0.000 2.673 21 V HA -0.055 4.075 4.120 0.016 0.000 0.303 21 V C 0.104 176.191 176.094 -0.012 0.000 1.046 21 V CA -0.357 61.931 62.300 -0.021 0.000 1.126 21 V CB 0.845 32.679 31.823 0.019 0.000 0.934 21 V HN 0.785 nan 8.190 nan 0.000 0.487 22 c N 8.624 127.211 118.600 -0.022 0.000 2.349 22 c HA 0.399 4.979 4.570 0.016 0.000 0.348 22 c C -2.022 172.088 174.090 0.033 0.000 1.223 22 c CA -1.989 54.316 56.329 -0.040 0.000 1.746 22 c CB -0.184 42.259 42.510 -0.111 0.000 2.360 22 c HN 0.783 nan 8.230 nan 0.000 0.533 23 P HA -0.034 nan 4.420 nan 0.000 0.260 23 P C -0.520 176.667 177.300 -0.189 0.000 1.172 23 P CA 0.487 63.544 63.100 -0.072 0.000 0.760 23 P CB 0.346 31.995 31.700 -0.084 0.000 0.773 24 K N 3.327 123.458 120.400 -0.449 0.000 2.477 24 K HA 0.021 4.350 4.320 0.016 0.000 0.275 24 K C 1.236 177.692 176.600 -0.240 0.000 1.054 24 K CA 1.248 57.184 56.287 -0.584 0.000 1.135 24 K CB -0.898 31.168 32.500 -0.724 0.000 0.854 24 K HN 0.785 nan 8.250 nan 0.000 0.484 25 G N 3.702 112.388 108.800 -0.191 0.000 2.232 25 G HA2 -0.243 3.726 3.960 0.016 0.000 0.226 25 G HA3 -0.243 3.726 3.960 0.016 0.000 0.226 25 G C 0.502 175.182 174.900 -0.367 0.000 0.996 25 G CA 0.237 45.151 45.100 -0.309 0.000 0.626 25 G HN 0.731 nan 8.290 nan 0.000 0.509 26 E N -0.685 119.322 120.200 -0.322 0.000 2.476 26 E HA 0.320 4.680 4.350 0.016 0.000 0.191 26 E C 0.273 176.561 176.600 -0.521 0.000 1.064 26 E CA 0.383 56.556 56.400 -0.378 0.000 0.866 26 E CB 0.166 29.710 29.700 -0.260 0.000 0.952 26 E HN 0.407 nan 8.360 nan 0.000 0.492 27 c N 1.168 119.447 118.600 -0.536 0.000 3.158 27 c HA 0.172 4.751 4.570 0.016 0.000 0.228 27 c C -1.414 172.262 174.090 -0.691 0.000 2.110 27 c CA -0.921 55.017 56.329 -0.651 0.000 1.407 27 c CB 0.303 42.605 42.510 -0.346 0.000 2.635 27 c HN 0.313 nan 8.230 nan 0.000 0.509 28 P HA -0.114 nan 4.420 nan 0.000 0.223 28 P C 0.722 177.835 177.300 -0.312 0.000 1.144 28 P CA 1.492 64.276 63.100 -0.527 0.000 0.783 28 P CB -0.003 31.385 31.700 -0.520 0.000 0.771 29 W N -0.694 120.600 121.300 -0.010 0.000 3.278 29 W HA 0.424 5.097 4.660 0.020 0.000 0.308 29 W C 0.690 177.246 176.519 0.061 0.000 1.253 29 W CA -0.766 56.599 57.345 0.033 0.000 1.759 29 W CB -1.546 27.931 29.460 0.028 0.000 1.093 29 W HN -0.138 nan 8.180 nan 0.000 0.648 30 Q N 2.206 122.109 119.800 0.172 0.000 2.337 30 Q HA 0.323 4.673 4.340 0.016 0.000 0.270 30 Q C -0.689 175.468 176.000 0.262 0.000 1.002 30 Q CA 0.211 56.133 55.803 0.200 0.000 0.888 30 Q CB 1.042 29.793 28.738 0.021 0.000 1.222 30 Q HN 0.100 nan 8.270 nan 0.000 0.400 31 V N 5.007 125.099 119.914 0.296 0.000 2.628 31 V HA 0.452 4.582 4.120 0.016 0.000 0.306 31 V C -0.959 175.345 176.094 0.351 0.000 1.045 31 V CA -1.038 61.434 62.300 0.287 0.000 0.905 31 V CB 1.682 33.637 31.823 0.220 0.000 0.997 31 V HN 0.785 nan 8.190 nan 0.000 0.436 32 L N 5.568 126.929 121.223 0.231 0.000 2.287 32 L HA 0.602 4.952 4.340 0.016 0.000 0.287 32 L C -0.794 176.096 176.870 0.035 0.000 1.022 32 L CA 0.136 55.022 54.840 0.078 0.000 0.814 32 L CB 0.971 42.852 42.059 -0.296 0.000 1.217 32 L HN 0.534 nan 8.230 nan 0.000 0.420 33 L N 6.390 127.637 121.223 0.041 0.000 2.295 33 L HA 0.561 4.911 4.340 0.016 0.000 0.285 33 L C -0.706 176.146 176.870 -0.029 0.000 1.035 33 L CA -0.522 54.333 54.840 0.025 0.000 0.806 33 L CB 1.486 43.568 42.059 0.038 0.000 1.214 33 L HN 0.578 nan 8.230 nan 0.000 0.426 34 L N 3.595 124.803 121.223 -0.025 0.000 2.354 34 L HA 0.745 5.095 4.340 0.016 0.000 0.264 34 L C -0.457 176.390 176.870 -0.038 0.000 1.008 34 L CA -0.734 54.077 54.840 -0.048 0.000 0.819 34 L CB 2.455 44.482 42.059 -0.053 0.000 1.339 34 L HN 0.323 nan 8.230 nan 0.000 0.420 38 G N 0.461 109.238 108.800 -0.038 0.000 2.196 38 G HA2 -0.259 3.711 3.960 0.016 0.000 0.268 38 G HA3 -0.259 3.711 3.960 0.016 0.000 0.268 38 G C 0.284 175.154 174.900 -0.049 0.000 0.975 38 G CA 0.600 45.677 45.100 -0.038 0.000 0.648 38 G HN 0.769 nan 8.290 nan 0.000 0.538 39 A N -0.302 122.486 122.820 -0.054 0.000 2.306 39 A HA 0.749 5.079 4.320 0.016 0.000 0.314 39 A C 0.459 178.000 177.584 -0.072 0.000 1.164 39 A CA 0.321 52.322 52.037 -0.060 0.000 0.822 39 A CB 0.709 19.676 19.000 -0.055 0.000 1.130 39 A HN 0.659 nan 8.150 nan 0.000 0.496 40 Q N 0.872 120.625 119.800 -0.078 0.000 2.274 40 Q HA 0.186 4.535 4.340 0.016 0.000 0.280 40 Q C 0.022 175.981 176.000 -0.069 0.000 1.047 40 Q CA 0.106 55.858 55.803 -0.084 0.000 0.907 40 Q CB 0.463 29.150 28.738 -0.084 0.000 1.171 40 Q HN 0.760 nan 8.270 nan 0.000 0.381 41 L N 4.048 125.226 121.223 -0.075 0.000 2.614 41 L HA 0.399 4.748 4.340 0.016 0.000 0.185 41 L C -0.525 176.288 176.870 -0.097 0.000 1.098 41 L CA 0.840 55.618 54.840 -0.103 0.000 0.852 41 L CB 1.047 43.015 42.059 -0.152 0.000 1.213 41 L HN 0.792 nan 8.230 nan 0.000 0.491 42 c N -1.924 116.634 118.600 -0.070 0.000 3.272 42 c HA 0.732 5.312 4.570 0.016 0.000 0.363 42 c C 0.338 174.472 174.090 0.072 0.000 1.514 42 c CA -0.626 55.684 56.329 -0.033 0.000 1.185 42 c CB 0.922 43.337 42.510 -0.158 0.000 1.716 42 c HN 0.548 nan 8.230 nan 0.000 0.440 43 G N -0.544 108.323 108.800 0.111 0.000 2.552 43 G HA2 0.787 4.757 3.960 0.016 0.000 0.318 43 G HA3 0.787 4.757 3.960 0.016 0.000 0.318 43 G C -0.346 174.649 174.900 0.157 0.000 1.240 43 G CA 0.242 45.460 45.100 0.197 0.000 1.002 43 G HN 1.489 nan 8.290 nan 0.000 0.493 44 G N -2.187 106.731 108.800 0.196 0.000 2.550 44 G HA2 0.557 4.527 3.960 0.016 0.000 0.293 44 G HA3 0.557 4.527 3.960 0.016 0.000 0.293 44 G C -1.440 173.588 174.900 0.214 0.000 1.402 44 G CA -0.364 44.851 45.100 0.191 0.000 0.784 44 G HN 0.731 nan 8.290 nan 0.000 0.482 45 T N 0.529 115.209 114.554 0.211 0.000 2.879 45 T HA 0.479 4.838 4.350 0.016 0.000 0.290 45 T C -0.839 173.996 174.700 0.225 0.000 0.993 45 T CA -0.358 61.878 62.100 0.227 0.000 0.975 45 T CB 1.728 70.706 68.868 0.184 0.000 0.981 45 T HN 0.562 nan 8.240 nan 0.000 0.439 46 L N 5.152 126.528 121.223 0.256 0.000 2.331 46 L HA 0.525 4.874 4.340 0.016 0.000 0.278 46 L C 0.780 177.782 176.870 0.220 0.000 1.106 46 L CA 0.052 55.034 54.840 0.236 0.000 0.824 46 L CB 0.265 42.465 42.059 0.235 0.000 1.142 46 L HN 0.795 nan 8.230 nan 0.000 0.443 47 I N 0.553 121.249 120.570 0.209 0.000 4.240 47 I HA 0.486 4.666 4.170 0.016 0.000 0.331 47 I C -0.450 175.774 176.117 0.178 0.000 1.381 47 I CA -0.323 61.081 61.300 0.173 0.000 1.136 47 I CB -0.007 38.087 38.000 0.156 0.000 1.137 47 I HN 0.689 nan 8.210 nan 0.000 0.411 48 N N -0.788 118.035 118.700 0.206 0.000 3.356 48 N HA 0.048 4.797 4.740 0.016 0.000 0.246 48 N C 0.498 176.109 175.510 0.169 0.000 1.480 48 N CA 0.031 53.195 53.050 0.191 0.000 0.877 48 N CB 0.403 39.025 38.487 0.226 0.000 1.431 48 N HN -0.050 nan 8.380 nan 0.000 0.500 49 T N -2.236 112.395 114.554 0.127 0.000 2.977 49 T HA 0.046 4.405 4.350 0.016 0.000 0.271 49 T C 1.093 175.810 174.700 0.030 0.000 1.105 49 T CA 1.234 63.381 62.100 0.078 0.000 1.116 49 T CB -0.578 68.322 68.868 0.053 0.000 0.878 49 T HN 0.521 nan 8.240 nan 0.000 0.509 50 I N -2.576 118.004 120.570 0.016 0.000 4.312 50 I HA 0.367 4.547 4.170 0.016 0.000 0.324 50 I C -0.100 175.817 176.117 -0.334 0.000 1.298 50 I CA -0.636 60.545 61.300 -0.198 0.000 1.231 50 I CB 0.498 38.293 38.000 -0.343 0.000 1.152 50 I HN 0.178 nan 8.210 nan 0.000 0.421 51 W N 1.032 122.366 121.300 0.057 0.000 2.606 51 W HA 0.608 5.278 4.660 0.017 0.000 0.332 51 W C -0.671 175.898 176.519 0.083 0.000 1.052 51 W CA -0.717 56.664 57.345 0.060 0.000 1.223 51 W CB 1.536 31.024 29.460 0.048 0.000 1.383 51 W HN -0.446 nan 8.180 nan 0.000 0.524 52 V N 3.440 123.557 119.914 0.339 0.000 2.588 52 V HA 0.451 4.581 4.120 0.016 0.000 0.304 52 V C -0.565 175.684 176.094 0.259 0.000 1.042 52 V CA -1.138 61.317 62.300 0.258 0.000 0.877 52 V CB 1.707 33.652 31.823 0.203 0.000 0.996 52 V HN 0.288 nan 8.190 nan 0.000 0.425 53 V N 3.669 123.717 119.914 0.225 0.000 2.427 53 V HA 0.730 4.860 4.120 0.016 0.000 0.286 53 V C 0.261 176.467 176.094 0.186 0.000 1.034 53 V CA 0.287 62.706 62.300 0.199 0.000 0.893 53 V CB 1.598 33.528 31.823 0.178 0.000 0.982 53 V HN 0.995 nan 8.190 nan 0.000 0.452 54 S N 3.135 118.942 115.700 0.179 0.000 2.998 54 S HA 0.895 5.375 4.470 0.016 0.000 0.321 54 S C -0.738 173.924 174.600 0.104 0.000 1.171 54 S CA 0.089 58.386 58.200 0.161 0.000 0.882 54 S CB 1.717 65.054 63.200 0.228 0.000 1.301 54 S HN 1.078 nan 8.310 nan 0.000 0.629 55 A N 0.423 123.265 122.820 0.037 0.000 2.324 55 A HA 0.791 5.121 4.320 0.016 0.000 0.330 55 A C 0.996 178.543 177.584 -0.062 0.000 1.165 55 A CA 0.062 52.057 52.037 -0.069 0.000 0.813 55 A CB 0.781 19.667 19.000 -0.189 0.000 1.197 55 A HN 1.290 nan 8.150 nan 0.000 0.484 56 A N 1.210 123.933 122.820 -0.161 0.000 1.902 56 A HA -0.160 4.169 4.320 0.016 0.000 0.217 56 A C 1.792 179.259 177.584 -0.194 0.000 1.181 56 A CA 1.826 53.711 52.037 -0.252 0.000 0.623 56 A CB -1.076 17.380 19.000 -0.907 0.000 0.818 56 A HN 1.121 nan 8.150 nan 0.000 0.443 57 H N -1.663 117.280 119.070 -0.211 0.000 2.543 57 H HA -0.084 4.481 4.556 0.016 0.000 0.286 57 H C 1.604 176.917 175.328 -0.026 0.000 1.037 57 H CA 1.311 57.382 56.048 0.038 0.000 1.250 57 H CB -0.750 29.083 29.762 0.118 0.000 1.373 57 H HN 0.407 nan 8.280 nan 0.000 0.580 58 c N 0.852 119.111 118.600 -0.569 0.000 2.449 58 c HA 0.085 4.665 4.570 0.016 0.000 0.283 58 c C 0.453 174.063 174.090 -0.801 0.000 1.453 58 c CA 0.091 55.979 56.329 -0.736 0.000 1.779 58 c CB -1.656 40.266 42.510 -0.980 0.000 1.779 58 c HN 0.315 nan 8.230 nan 0.000 0.546 59 F N 0.321 120.259 119.950 -0.019 0.000 2.538 59 F HA 0.337 4.873 4.527 0.016 0.000 0.325 59 F C 0.480 176.342 175.800 0.103 0.000 1.066 59 F CA -1.191 56.820 58.000 0.018 0.000 0.946 59 F CB 0.162 39.254 39.000 0.154 0.000 1.199 59 F HN -0.144 nan 8.300 nan 0.000 0.473 60 N N 1.899 120.475 118.700 -0.207 0.000 3.054 60 N HA -0.246 4.504 4.740 0.016 0.000 0.305 60 N C 0.362 175.802 175.510 -0.116 0.000 1.084 60 N CA 0.551 53.547 53.050 -0.089 0.000 0.842 60 N CB -0.432 38.021 38.487 -0.057 0.000 0.953 60 N HN 0.718 nan 8.380 nan 0.000 0.625 61 W N 0.278 121.597 121.300 0.032 0.000 2.424 61 W HA -0.072 4.599 4.660 0.017 0.000 0.264 61 W C 1.834 178.361 176.519 0.014 0.000 1.229 61 W CA 0.047 57.411 57.345 0.032 0.000 1.208 61 W CB 0.091 29.562 29.460 0.018 0.000 1.127 61 W HN 0.258 nan 8.180 nan 0.000 0.588 62 R N 0.014 120.611 120.500 0.162 0.000 2.317 62 R HA 0.061 4.411 4.340 0.016 0.000 0.208 62 R C 0.291 176.613 176.300 0.038 0.000 0.914 62 R CA 0.489 56.641 56.100 0.085 0.000 1.060 62 R CB -0.498 29.835 30.300 0.056 0.000 1.015 62 R HN 0.203 nan 8.270 nan 0.000 0.498 63 N N 0.559 119.272 118.700 0.022 0.000 2.321 63 N HA 0.142 4.891 4.740 0.016 0.000 0.242 63 N C -0.314 175.196 175.510 -0.000 0.000 1.141 63 N CA -0.000 53.049 53.050 -0.002 0.000 0.864 63 N CB 0.734 39.208 38.487 -0.022 0.000 1.100 63 N HN 0.044 nan 8.380 nan 0.000 0.510 64 L N 1.314 122.556 121.223 0.032 0.000 2.276 64 L HA 0.407 4.757 4.340 0.016 0.000 0.286 64 L C -0.210 176.692 176.870 0.054 0.000 1.061 64 L CA -0.190 54.685 54.840 0.057 0.000 0.807 64 L CB 1.021 43.159 42.059 0.132 0.000 1.177 64 L HN -0.108 nan 8.230 nan 0.000 0.429 65 I N 2.815 123.409 120.570 0.040 0.000 2.569 65 I HA 0.574 4.754 4.170 0.016 0.000 0.296 65 I C 0.013 176.156 176.117 0.043 0.000 1.028 65 I CA -0.553 60.767 61.300 0.033 0.000 1.082 65 I CB 2.002 40.007 38.000 0.008 0.000 1.264 65 I HN 0.561 nan 8.210 nan 0.000 0.429 66 A N 6.154 129.005 122.820 0.051 0.000 2.318 66 A HA 0.749 5.079 4.320 0.016 0.000 0.317 66 A C -0.894 176.718 177.584 0.048 0.000 1.159 66 A CA -0.494 51.581 52.037 0.064 0.000 0.799 66 A CB 1.277 20.329 19.000 0.086 0.000 1.194 66 A HN 0.394 nan 8.150 nan 0.000 0.479 67 V N 3.691 123.629 119.914 0.040 0.000 2.417 67 V HA 0.471 4.601 4.120 0.016 0.000 0.291 67 V C -0.596 175.542 176.094 0.074 0.000 1.024 67 V CA -0.402 61.917 62.300 0.032 0.000 0.861 67 V CB 1.197 33.010 31.823 -0.017 0.000 0.985 67 V HN 0.782 nan 8.190 nan 0.000 0.436 68 L N 2.928 124.199 121.223 0.081 0.000 2.330 68 L HA 0.855 5.205 4.340 0.016 0.000 0.271 68 L C 1.070 178.003 176.870 0.106 0.000 1.013 68 L CA 0.745 55.651 54.840 0.110 0.000 0.816 68 L CB 1.499 43.617 42.059 0.099 0.000 1.287 68 L HN 0.876 nan 8.230 nan 0.000 0.435 69 G N 0.017 108.894 108.800 0.129 0.000 2.143 69 G HA2 -0.203 3.767 3.960 0.016 0.000 0.248 69 G HA3 -0.203 3.767 3.960 0.016 0.000 0.248 69 G C 0.357 175.351 174.900 0.156 0.000 0.991 69 G CA -0.195 44.982 45.100 0.127 0.000 0.689 69 G HN 0.457 nan 8.290 nan 0.000 0.522 70 E N -1.114 119.213 120.200 0.211 0.000 2.371 70 E HA 0.583 4.943 4.350 0.016 0.000 0.257 70 E C 0.849 177.727 176.600 0.463 0.000 1.134 70 E CA 0.119 56.664 56.400 0.243 0.000 0.919 70 E CB 1.292 31.044 29.700 0.088 0.000 1.025 70 E HN 0.580 nan 8.360 nan 0.000 0.438 71 H N -0.381 118.880 119.070 0.320 0.000 2.170 71 H HA 0.081 4.643 4.556 0.010 0.000 0.131 71 H C -0.951 174.588 175.328 0.352 0.000 1.173 71 H CA 0.048 56.298 56.048 0.338 0.000 1.147 71 H CB 0.270 30.123 29.762 0.151 0.000 0.697 71 H HN 0.369 nan 8.280 nan 0.000 0.259 72 D N 1.714 122.143 120.400 0.049 0.000 2.427 72 D HA 0.147 4.797 4.640 0.016 0.000 0.226 72 D C 0.836 177.082 176.300 -0.089 0.000 1.076 72 D CA -0.288 53.679 54.000 -0.055 0.000 0.849 72 D CB 0.916 41.729 40.800 0.021 0.000 1.052 72 D HN 0.507 nan 8.370 nan 0.000 0.515 73 L N 2.614 123.753 121.223 -0.141 0.000 2.633 73 L HA -0.084 4.266 4.340 0.016 0.000 0.235 73 L C 1.746 178.482 176.870 -0.224 0.000 1.163 73 L CA 0.611 55.302 54.840 -0.248 0.000 0.859 73 L CB -0.451 41.426 42.059 -0.303 0.000 0.973 73 L HN 0.323 nan 8.230 nan 0.000 0.451 74 S N -2.184 113.416 115.700 -0.168 0.000 2.539 74 S HA 0.113 4.593 4.470 0.016 0.000 0.221 74 S C 0.347 174.847 174.600 -0.167 0.000 0.987 74 S CA -0.520 57.590 58.200 -0.151 0.000 0.929 74 S CB 0.338 63.488 63.200 -0.084 0.000 0.832 74 S HN 0.460 nan 8.310 nan 0.000 0.492 75 E N 0.861 120.940 120.200 -0.202 0.000 2.278 75 E HA 0.265 4.625 4.350 0.016 0.000 0.272 75 E C -1.531 174.951 176.600 -0.196 0.000 0.890 75 E CA -0.674 55.633 56.400 -0.155 0.000 0.770 75 E CB 0.961 30.634 29.700 -0.047 0.000 1.212 75 E HN 0.362 nan 8.360 nan 0.000 0.415 76 H N 2.927 121.988 119.070 -0.015 0.000 2.502 76 H HA 0.292 4.843 4.556 -0.009 0.000 0.327 76 H C -0.630 174.686 175.328 -0.020 0.000 1.099 76 H CA -0.120 55.916 56.048 -0.020 0.000 1.323 76 H CB 1.456 31.202 29.762 -0.026 0.000 1.450 76 H HN 0.623 nan 8.280 nan 0.000 0.502 77 D N -0.265 120.200 120.400 0.108 0.000 2.592 77 D HA 0.185 4.835 4.640 0.016 0.000 0.263 77 D C 1.212 177.515 176.300 0.005 0.000 1.132 77 D CA -0.855 53.163 54.000 0.030 0.000 0.996 77 D CB 0.216 41.007 40.800 -0.014 0.000 1.442 77 D HN 0.456 nan 8.370 nan 0.000 0.486 78 G N -0.907 107.873 108.800 -0.033 0.000 2.708 78 G HA2 -0.125 3.845 3.960 0.016 0.000 0.210 78 G HA3 -0.125 3.845 3.960 0.016 0.000 0.210 78 G C 0.428 175.294 174.900 -0.057 0.000 1.141 78 G CA 0.268 45.343 45.100 -0.042 0.000 0.788 78 G HN 0.495 nan 8.290 nan 0.000 0.531 79 D N 0.506 120.851 120.400 -0.091 0.000 2.355 79 D HA 0.024 4.674 4.640 0.016 0.000 0.218 79 D C 0.690 176.987 176.300 -0.006 0.000 1.004 79 D CA 0.273 54.216 54.000 -0.095 0.000 0.880 79 D CB 0.350 41.003 40.800 -0.245 0.000 0.911 79 D HN 0.463 nan 8.370 nan 0.000 0.528 80 E N 1.087 121.294 120.200 0.012 0.000 2.313 80 E HA 0.270 4.630 4.350 0.016 0.000 0.276 80 E C -0.031 176.583 176.600 0.023 0.000 1.031 80 E CA 0.050 56.472 56.400 0.038 0.000 0.857 80 E CB 0.947 30.686 29.700 0.065 0.000 1.040 80 E HN 0.036 nan 8.360 nan 0.000 0.408 81 Q N 1.580 121.398 119.800 0.030 0.000 2.274 81 Q HA 0.356 4.705 4.340 0.016 0.000 0.268 81 Q C -1.227 174.786 176.000 0.023 0.000 1.015 81 Q CA -0.517 55.299 55.803 0.021 0.000 0.775 81 Q CB 2.327 31.081 28.738 0.027 0.000 1.256 81 Q HN 0.364 nan 8.270 nan 0.000 0.442 82 S N 2.256 117.963 115.700 0.011 0.000 2.509 82 S HA 0.634 5.114 4.470 0.016 0.000 0.297 82 S C -0.573 174.038 174.600 0.019 0.000 1.118 82 S CA -0.789 57.419 58.200 0.013 0.000 1.074 82 S CB 0.900 64.100 63.200 0.000 0.000 1.038 82 S HN 0.345 nan 8.310 nan 0.000 0.498 83 R N 1.635 122.152 120.500 0.028 0.000 2.651 83 R HA 0.400 4.750 4.340 0.016 0.000 0.278 83 R C -0.792 175.537 176.300 0.050 0.000 1.010 83 R CA -0.770 55.354 56.100 0.039 0.000 0.896 83 R CB 1.678 31.995 30.300 0.028 0.000 1.211 83 R HN 0.598 nan 8.270 nan 0.000 0.456 84 R N 0.561 121.104 120.500 0.072 0.000 2.490 84 R HA 0.278 4.628 4.340 0.016 0.000 0.280 84 R C -0.084 176.249 176.300 0.055 0.000 1.077 84 R CA -0.423 55.707 56.100 0.051 0.000 1.065 84 R CB 0.794 31.104 30.300 0.017 0.000 1.003 84 R HN 0.190 nan 8.270 nan 0.000 0.470 85 V N 3.292 123.236 119.914 0.050 0.000 2.389 85 V HA 0.090 4.220 4.120 0.016 0.000 0.264 85 V C 0.971 177.083 176.094 0.031 0.000 1.049 85 V CA 0.247 62.577 62.300 0.050 0.000 0.932 85 V CB 0.891 32.769 31.823 0.092 0.000 1.011 85 V HN 1.001 nan 8.190 nan 0.000 0.475 86 A N 4.344 127.165 122.820 0.002 0.000 2.123 86 A HA 0.156 4.486 4.320 0.016 0.000 0.214 86 A C 0.829 178.402 177.584 -0.018 0.000 1.152 86 A CA 0.521 52.548 52.037 -0.017 0.000 0.728 86 A CB 0.114 19.110 19.000 -0.008 0.000 0.814 86 A HN 0.757 nan 8.150 nan 0.000 0.464 87 Q N -0.921 118.868 119.800 -0.019 0.000 2.403 87 Q HA 0.492 4.842 4.340 0.016 0.000 0.267 87 Q C -2.310 173.683 176.000 -0.011 0.000 0.991 87 Q CA -0.389 55.406 55.803 -0.014 0.000 0.906 87 Q CB 2.238 30.974 28.738 -0.003 0.000 1.422 87 Q HN 0.027 nan 8.270 nan 0.000 0.400 88 V N 5.562 125.439 119.914 -0.063 0.000 2.349 88 V HA 0.466 4.596 4.120 0.016 0.000 0.284 88 V C -0.371 175.649 176.094 -0.123 0.000 1.014 88 V CA -0.412 61.787 62.300 -0.168 0.000 0.826 88 V CB 1.243 32.844 31.823 -0.370 0.000 1.009 88 V HN 0.653 nan 8.190 nan 0.000 0.431 89 I N 6.164 126.714 120.570 -0.033 0.000 2.336 89 I HA 0.536 4.715 4.170 0.016 0.000 0.292 89 I C -0.408 175.790 176.117 0.135 0.000 0.991 89 I CA -0.274 61.035 61.300 0.015 0.000 1.227 89 I CB 1.421 39.394 38.000 -0.045 0.000 1.366 89 I HN 0.401 nan 8.210 nan 0.000 0.466 90 I N 7.280 127.960 120.570 0.183 0.000 2.608 90 I HA 0.385 4.565 4.170 0.016 0.000 0.295 90 I C -2.481 173.828 176.117 0.320 0.000 1.049 90 I CA -2.316 59.114 61.300 0.217 0.000 1.063 90 I CB 2.790 40.837 38.000 0.079 0.000 1.248 90 I HN 0.220 nan 8.210 nan 0.000 0.424 91 P HA 0.090 nan 4.420 nan 0.000 0.268 91 P C 0.234 177.596 177.300 0.103 0.000 1.204 91 P CA 0.142 63.259 63.100 0.028 0.000 0.768 91 P CB 0.641 32.009 31.700 -0.554 0.000 0.842 92 S N 1.192 116.976 115.700 0.140 0.000 2.440 92 S HA -0.130 4.350 4.470 0.016 0.000 0.238 92 S C 1.600 176.231 174.600 0.052 0.000 1.010 92 S CA 1.834 60.094 58.200 0.100 0.000 0.972 92 S CB -0.938 62.320 63.200 0.097 0.000 0.774 92 S HN 0.680 nan 8.310 nan 0.000 0.501 93 T N -1.692 112.853 114.554 -0.015 0.000 3.113 93 T HA 0.080 4.440 4.350 0.016 0.000 0.256 93 T C 0.357 175.086 174.700 0.047 0.000 1.131 93 T CA -0.191 61.884 62.100 -0.042 0.000 1.074 93 T CB -0.472 68.261 68.868 -0.225 0.000 0.944 93 T HN 0.374 nan 8.240 nan 0.000 0.516 94 Y N 2.116 122.396 120.300 -0.034 0.000 2.335 94 Y HA 0.488 5.048 4.550 0.017 0.000 0.331 94 Y C -0.756 175.165 175.900 0.035 0.000 1.094 94 Y CA -1.335 56.779 58.100 0.023 0.000 1.253 94 Y CB 0.807 39.273 38.460 0.009 0.000 1.203 94 Y HN -0.066 nan 8.280 nan 0.000 0.508 95 V N 9.261 128.638 119.914 -0.895 0.000 2.357 95 V HA 0.322 4.452 4.120 0.016 0.000 0.284 95 V C -2.221 173.315 176.094 -0.930 0.000 1.018 95 V CA -2.314 59.589 62.300 -0.661 0.000 0.841 95 V CB 1.246 32.867 31.823 -0.336 0.000 0.991 95 V HN 0.765 nan 8.190 nan 0.000 0.437 96 P HA 0.160 nan 4.420 nan 0.000 0.263 96 P C 1.053 178.285 177.300 -0.112 0.000 1.175 96 P CA 1.565 64.604 63.100 -0.102 0.000 0.761 96 P CB 0.547 32.300 31.700 0.088 0.000 0.794 97 G N 1.168 109.962 108.800 -0.010 0.000 2.217 97 G HA2 -0.226 3.744 3.960 0.016 0.000 0.246 97 G HA3 -0.226 3.744 3.960 0.016 0.000 0.246 97 G C 0.448 175.275 174.900 -0.121 0.000 0.990 97 G CA 0.504 45.575 45.100 -0.049 0.000 0.627 97 G HN 0.827 nan 8.290 nan 0.000 0.522 98 T N -3.308 111.134 114.554 -0.187 0.000 2.819 98 T HA 0.701 5.061 4.350 0.016 0.000 0.271 98 T C 1.415 175.997 174.700 -0.196 0.000 0.986 98 T CA 1.198 63.157 62.100 -0.235 0.000 0.989 98 T CB 1.500 70.208 68.868 -0.267 0.000 1.396 98 T HN 0.827 nan 8.240 nan 0.000 0.597 99 T N -2.975 111.401 114.554 -0.296 0.000 2.964 99 T HA 0.272 4.631 4.350 0.016 0.000 0.249 99 T C 0.738 175.384 174.700 -0.091 0.000 1.000 99 T CA -0.312 61.589 62.100 -0.332 0.000 0.992 99 T CB -0.680 67.540 68.868 -1.080 0.000 1.087 99 T HN 0.637 nan 8.240 nan 0.000 0.489 100 N N 1.414 120.060 118.700 -0.091 0.000 2.479 100 N HA -0.035 4.715 4.740 0.016 0.000 0.257 100 N C -0.505 175.022 175.510 0.028 0.000 1.232 100 N CA -0.203 52.796 53.050 -0.084 0.000 0.920 100 N CB 0.059 38.444 38.487 -0.169 0.000 1.105 100 N HN 0.324 nan 8.380 nan 0.000 0.444 101 H N 0.250 119.342 119.070 0.038 0.000 2.692 101 H HA -0.178 4.387 4.556 0.016 0.000 0.316 101 H C -0.821 174.428 175.328 -0.131 0.000 1.176 101 H CA 0.488 56.457 56.048 -0.130 0.000 1.142 101 H CB -1.376 28.245 29.762 -0.234 0.000 1.475 101 H HN 0.598 nan 8.280 nan 0.000 0.423 102 D N 1.077 121.483 120.400 0.011 0.000 2.551 102 D HA 0.405 5.055 4.640 0.016 0.000 0.223 102 D C 0.339 176.529 176.300 -0.184 0.000 1.144 102 D CA -0.026 53.943 54.000 -0.052 0.000 1.025 102 D CB -0.418 40.469 40.800 0.146 0.000 1.085 102 D HN 0.529 nan 8.370 nan 0.000 0.506 103 I N 0.649 121.017 120.570 -0.336 0.000 2.913 103 I HA 0.682 4.861 4.170 0.016 0.000 0.302 103 I C -1.894 174.129 176.117 -0.157 0.000 1.246 103 I CA -0.738 60.385 61.300 -0.295 0.000 1.010 103 I CB 1.914 39.548 38.000 -0.610 0.000 1.259 103 I HN 0.218 nan 8.210 nan 0.000 0.434 104 A N 6.079 128.912 122.820 0.022 0.000 2.488 104 A HA 0.717 5.047 4.320 0.016 0.000 0.298 104 A C -2.223 175.465 177.584 0.175 0.000 1.044 104 A CA -0.441 51.667 52.037 0.118 0.000 0.693 104 A CB 1.748 20.829 19.000 0.134 0.000 1.272 104 A HN 0.605 nan 8.150 nan 0.000 0.402 105 L N 2.616 123.947 121.223 0.180 0.000 2.298 105 L HA 0.752 5.101 4.340 0.016 0.000 0.284 105 L C -1.613 175.401 176.870 0.239 0.000 1.013 105 L CA -0.504 54.453 54.840 0.194 0.000 0.824 105 L CB 1.036 43.126 42.059 0.051 0.000 1.221 105 L HN 0.542 nan 8.230 nan 0.000 0.418 106 L N 5.286 126.684 121.223 0.292 0.000 2.322 106 L HA 0.562 4.911 4.340 0.016 0.000 0.281 106 L C 0.057 177.017 176.870 0.149 0.000 1.014 106 L CA -0.195 54.765 54.840 0.200 0.000 0.815 106 L CB 1.451 43.599 42.059 0.149 0.000 1.247 106 L HN 0.557 nan 8.230 nan 0.000 0.421 107 R N 3.691 124.130 120.500 -0.102 0.000 2.229 107 R HA 0.536 4.886 4.340 0.016 0.000 0.328 107 R C -0.991 175.115 176.300 -0.323 0.000 1.009 107 R CA -0.604 55.117 56.100 -0.632 0.000 0.864 107 R CB 0.622 30.439 30.300 -0.805 0.000 1.085 107 R HN 0.607 nan 8.270 nan 0.000 0.453 108 L N 4.196 125.230 121.223 -0.316 0.000 2.397 108 L HA 0.094 4.444 4.340 0.016 0.000 0.271 108 L C 1.956 178.763 176.870 -0.104 0.000 1.148 108 L CA -0.246 54.513 54.840 -0.134 0.000 0.825 108 L CB 1.045 43.045 42.059 -0.098 0.000 1.117 108 L HN 0.773 nan 8.230 nan 0.000 0.456 109 H N 1.393 120.395 119.070 -0.113 0.000 2.387 109 H HA -0.092 4.473 4.556 0.015 0.000 0.299 109 H C 0.121 175.395 175.328 -0.090 0.000 1.099 109 H CA 1.106 57.098 56.048 -0.093 0.000 1.315 109 H CB 0.634 30.364 29.762 -0.054 0.000 1.380 109 H HN 0.545 nan 8.280 nan 0.000 0.513 110 Q N 0.374 120.058 119.800 -0.194 0.000 2.359 110 Q HA 0.338 4.687 4.340 0.016 0.000 0.274 110 Q C -2.586 173.336 176.000 -0.130 0.000 1.074 110 Q CA -2.323 53.338 55.803 -0.236 0.000 0.810 110 Q CB 2.710 31.302 28.738 -0.243 0.000 1.342 110 Q HN 0.172 nan 8.270 nan 0.000 0.427 111 P HA 0.029 nan 4.420 nan 0.000 0.269 111 P C -0.418 176.861 177.300 -0.035 0.000 1.215 111 P CA -0.187 62.872 63.100 -0.068 0.000 0.780 111 P CB 0.622 32.292 31.700 -0.051 0.000 0.898 112 V N 0.791 120.701 119.914 -0.007 0.000 3.036 112 V HA 0.365 4.495 4.120 0.016 0.000 0.308 112 V C 0.165 176.271 176.094 0.020 0.000 1.070 112 V CA -0.730 61.578 62.300 0.013 0.000 1.056 112 V CB 1.025 32.870 31.823 0.037 0.000 1.084 112 V HN 0.252 nan 8.190 nan 0.000 0.471 113 V N 3.799 123.727 119.914 0.023 0.000 2.432 113 V HA 0.312 4.442 4.120 0.016 0.000 0.275 113 V C 0.320 176.438 176.094 0.040 0.000 1.043 113 V CA -0.446 61.870 62.300 0.026 0.000 0.925 113 V CB 0.945 32.780 31.823 0.019 0.000 0.985 113 V HN 0.727 nan 8.190 nan 0.000 0.466 114 L N 6.119 127.368 121.223 0.044 0.000 2.360 114 L HA 0.478 4.827 4.340 0.016 0.000 0.276 114 L C 0.711 177.609 176.870 0.046 0.000 1.121 114 L CA 0.242 55.113 54.840 0.052 0.000 0.845 114 L CB 0.898 42.992 42.059 0.057 0.000 1.143 114 L HN 0.931 nan 8.230 nan 0.000 0.452 115 T N -2.530 112.055 114.554 0.051 0.000 2.669 115 T HA 0.261 4.620 4.350 0.016 0.000 0.283 115 T C 0.453 175.177 174.700 0.039 0.000 1.019 115 T CA -0.730 61.405 62.100 0.057 0.000 1.039 115 T CB 1.484 70.403 68.868 0.086 0.000 1.374 115 T HN 0.369 nan 8.240 nan 0.000 0.523 116 D N -0.283 120.147 120.400 0.049 0.000 2.310 116 D HA 0.028 4.678 4.640 0.016 0.000 0.212 116 D C 1.135 177.275 176.300 -0.267 0.000 0.965 116 D CA 1.281 55.232 54.000 -0.082 0.000 0.879 116 D CB -0.131 40.616 40.800 -0.088 0.000 0.921 116 D HN 0.636 nan 8.370 nan 0.000 0.510 117 H N -1.682 117.353 119.070 -0.058 0.000 2.652 117 H HA 0.318 4.888 4.556 0.022 0.000 0.274 117 H C -0.314 174.973 175.328 -0.068 0.000 1.021 117 H CA -0.025 55.976 56.048 -0.078 0.000 1.187 117 H CB 1.093 30.822 29.762 -0.054 0.000 1.505 117 H HN -0.184 nan 8.280 nan 0.000 0.530 118 V N 1.787 121.729 119.914 0.047 0.000 2.385 118 V HA 0.341 4.471 4.120 0.016 0.000 0.277 118 V C -0.873 175.249 176.094 0.047 0.000 1.012 118 V CA -0.630 61.698 62.300 0.047 0.000 0.832 118 V CB 1.705 33.573 31.823 0.074 0.000 1.028 118 V HN -0.068 nan 8.190 nan 0.000 0.436 119 V N 6.852 126.793 119.914 0.045 0.000 2.789 119 V HA 0.608 4.737 4.120 0.016 0.000 0.311 119 V C -2.413 173.858 176.094 0.295 0.000 1.073 119 V CA -1.870 60.506 62.300 0.127 0.000 0.921 119 V CB 3.274 35.146 31.823 0.081 0.000 1.009 119 V HN 0.610 nan 8.190 nan 0.000 0.426 120 P HA 0.318 nan 4.420 nan 0.000 0.282 120 P C -0.980 176.518 177.300 0.331 0.000 1.249 120 P CA -0.414 62.874 63.100 0.313 0.000 0.806 120 P CB 1.776 33.596 31.700 0.200 0.000 0.984 121 L N 3.635 124.940 121.223 0.136 0.000 2.375 121 L HA 0.283 4.632 4.340 0.016 0.000 0.271 121 L C -0.416 176.373 176.870 -0.135 0.000 1.107 121 L CA -0.340 54.290 54.840 -0.350 0.000 0.806 121 L CB 0.443 42.087 42.059 -0.693 0.000 1.146 121 L HN 0.432 nan 8.230 nan 0.000 0.447 122 C N 4.835 124.022 119.300 -0.187 0.000 2.585 122 C HA 0.338 4.808 4.460 0.016 0.000 0.406 122 C C 0.243 175.297 174.990 0.107 0.000 1.312 122 C CA -0.808 58.181 59.018 -0.048 0.000 1.924 122 C CB -0.205 27.419 27.740 -0.192 0.000 2.578 122 C HN 0.661 nan 8.230 nan 0.000 0.580 123 L N 8.085 129.396 121.223 0.147 0.000 2.261 123 L HA 0.460 4.809 4.340 0.016 0.000 0.289 123 L C -1.505 175.515 176.870 0.250 0.000 1.059 123 L CA -1.021 53.930 54.840 0.185 0.000 0.816 123 L CB 0.359 42.501 42.059 0.139 0.000 1.191 123 L HN 0.550 nan 8.230 nan 0.000 0.431 124 P HA 0.214 nan 4.420 nan 0.000 0.279 124 P C -0.858 176.574 177.300 0.220 0.000 1.276 124 P CA -0.574 62.734 63.100 0.348 0.000 0.801 124 P CB 0.891 32.820 31.700 0.381 0.000 1.127 125 E N -0.227 120.090 120.200 0.195 0.000 2.374 125 E HA 0.094 4.454 4.350 0.016 0.000 0.260 125 E C 1.379 178.056 176.600 0.129 0.000 1.101 125 E CA -0.390 56.088 56.400 0.130 0.000 0.907 125 E CB 0.861 30.612 29.700 0.085 0.000 1.014 125 E HN 0.374 nan 8.360 nan 0.000 0.427 126 R N 0.731 121.285 120.500 0.090 0.000 2.082 126 R HA -0.191 4.158 4.340 0.016 0.000 0.234 126 R C 2.258 178.572 176.300 0.024 0.000 1.136 126 R CA 2.578 58.713 56.100 0.059 0.000 0.935 126 R CB -0.545 29.787 30.300 0.053 0.000 0.842 126 R HN 0.759 nan 8.270 nan 0.000 0.430 127 T N -1.263 113.309 114.554 0.031 0.000 2.833 127 T HA -0.159 4.200 4.350 0.016 0.000 0.269 127 T C 0.876 175.580 174.700 0.007 0.000 1.054 127 T CA 0.406 62.510 62.100 0.006 0.000 1.135 127 T CB -0.520 68.355 68.868 0.012 0.000 0.869 127 T HN 0.207 nan 8.240 nan 0.000 0.466 128 F N 3.108 122.984 119.950 -0.124 0.000 2.553 128 F HA 0.437 4.974 4.527 0.016 0.000 0.356 128 F C -0.003 175.648 175.800 -0.249 0.000 1.142 128 F CA -0.693 57.188 58.000 -0.197 0.000 1.322 128 F CB 0.158 39.032 39.000 -0.211 0.000 1.126 128 F HN 0.137 nan 8.300 nan 0.000 0.599 135 F N 1.167 121.112 119.950 -0.007 0.000 2.397 135 F HA 0.754 5.291 4.527 0.016 0.000 0.331 135 F C 0.009 175.811 175.800 0.003 0.000 1.090 135 F CA -0.124 57.883 58.000 0.012 0.000 1.065 135 F CB 2.219 41.250 39.000 0.051 0.000 1.184 135 F HN -0.024 nan 8.300 nan 0.000 0.499 136 S N 1.635 117.432 115.700 0.162 0.000 2.579 136 S HA 0.635 5.115 4.470 0.016 0.000 0.272 136 S C -1.180 173.421 174.600 0.002 0.000 1.141 136 S CA -0.834 57.360 58.200 -0.011 0.000 0.843 136 S CB 1.715 64.616 63.200 -0.497 0.000 1.122 136 S HN 0.377 nan 8.310 nan 0.000 0.468 137 L N 2.284 123.549 121.223 0.070 0.000 2.307 137 L HA 0.726 5.076 4.340 0.016 0.000 0.282 137 L C -0.432 176.439 176.870 0.003 0.000 1.051 137 L CA -0.861 54.019 54.840 0.067 0.000 0.804 137 L CB 1.345 43.458 42.059 0.089 0.000 1.197 137 L HN 0.520 nan 8.230 nan 0.000 0.431 138 V N 0.108 120.054 119.914 0.053 0.000 2.680 138 V HA 0.939 5.069 4.120 0.016 0.000 0.309 138 V C -0.249 175.892 176.094 0.079 0.000 1.052 138 V CA -0.398 61.971 62.300 0.114 0.000 0.908 138 V CB 1.659 33.612 31.823 0.216 0.000 1.001 138 V HN 0.864 nan 8.190 nan 0.000 0.431 139 S N 1.513 117.251 115.700 0.064 0.000 2.625 139 S HA 1.061 5.541 4.470 0.016 0.000 0.271 139 S C -0.168 174.385 174.600 -0.078 0.000 1.161 139 S CA -0.211 57.965 58.200 -0.041 0.000 0.820 139 S CB 1.504 64.644 63.200 -0.101 0.000 1.137 139 S HN 2.557 nan 8.310 nan 0.000 0.470 140 G N -0.654 108.003 108.800 -0.239 0.000 2.337 140 G HA2 0.337 4.307 3.960 0.016 0.000 0.298 140 G HA3 0.337 4.307 3.960 0.016 0.000 0.298 140 G C -1.514 173.190 174.900 -0.327 0.000 1.335 140 G CA -0.785 44.166 45.100 -0.249 0.000 0.875 140 G HN 0.659 nan 8.290 nan 0.000 0.579 141 W N 1.494 122.801 121.300 0.011 0.000 3.151 141 W HA 0.412 5.082 4.660 0.017 0.000 0.424 141 W C 1.114 177.630 176.519 -0.004 0.000 1.012 141 W CA -0.118 57.221 57.345 -0.011 0.000 2.018 141 W CB 0.646 30.092 29.460 -0.023 0.000 1.087 141 W HN 0.834 nan 8.180 nan 0.000 0.740 142 G N 1.175 110.063 108.800 0.147 0.000 2.570 142 G HA2 0.139 4.109 3.960 0.016 0.000 0.276 142 G HA3 0.139 4.109 3.960 0.016 0.000 0.276 142 G C -0.145 174.801 174.900 0.076 0.000 1.346 142 G CA -0.352 44.811 45.100 0.105 0.000 1.034 142 G HN 0.007 nan 8.290 nan 0.000 0.512 143 Q N -0.927 118.907 119.800 0.057 0.000 2.361 143 Q HA 0.220 4.570 4.340 0.016 0.000 0.276 143 Q C 1.345 177.365 176.000 0.033 0.000 1.022 143 Q CA 0.098 55.925 55.803 0.041 0.000 0.898 143 Q CB 1.025 29.783 28.738 0.032 0.000 1.246 143 Q HN 0.395 nan 8.270 nan 0.000 0.410 144 L N 1.061 122.300 121.223 0.026 0.000 2.341 144 L HA 0.154 4.504 4.340 0.016 0.000 0.214 144 L C 0.142 177.021 176.870 0.015 0.000 1.115 144 L CA 0.501 55.352 54.840 0.018 0.000 0.820 144 L CB 0.060 42.126 42.059 0.013 0.000 0.944 144 L HN 0.445 nan 8.230 nan 0.000 0.452 145 L N -1.259 119.974 121.223 0.016 0.000 2.424 145 L HA 0.319 4.669 4.340 0.016 0.000 0.258 145 L C -0.830 176.048 176.870 0.014 0.000 0.995 145 L CA -1.005 53.843 54.840 0.012 0.000 0.821 145 L CB 2.287 44.350 42.059 0.008 0.000 1.383 145 L HN -0.243 nan 8.230 nan 0.000 0.410 146 D N 2.814 123.222 120.400 0.012 0.000 2.472 146 D HA 0.167 4.816 4.640 0.016 0.000 0.248 146 D C 0.200 176.505 176.300 0.009 0.000 1.174 146 D CA 0.865 54.872 54.000 0.011 0.000 0.883 146 D CB 0.335 41.140 40.800 0.008 0.000 1.149 146 D HN 0.450 nan 8.370 nan 0.000 0.488 150 A N -0.336 122.492 122.820 0.012 0.000 2.279 150 A HA 0.805 5.135 4.320 0.016 0.000 0.303 150 A C 0.925 178.524 177.584 0.025 0.000 1.108 150 A CA 0.679 52.724 52.037 0.015 0.000 0.830 150 A CB 0.281 19.287 19.000 0.010 0.000 1.106 150 A HN 1.911 nan 8.150 nan 0.000 0.493 151 T N -0.853 113.720 114.554 0.032 0.000 2.816 151 T HA 0.617 4.977 4.350 0.016 0.000 0.282 151 T C 0.330 175.069 174.700 0.066 0.000 0.993 151 T CA -0.019 62.116 62.100 0.057 0.000 0.994 151 T CB 0.921 69.829 68.868 0.067 0.000 1.025 151 T HN 1.432 nan 8.240 nan 0.000 0.529 152 A N 0.829 123.713 122.820 0.107 0.000 2.302 152 A HA 0.626 4.956 4.320 0.016 0.000 0.285 152 A C 1.155 178.843 177.584 0.173 0.000 1.105 152 A CA -0.919 51.185 52.037 0.112 0.000 0.816 152 A CB 0.139 19.190 19.000 0.085 0.000 1.067 152 A HN 0.944 nan 8.150 nan 0.000 0.489 153 L N -0.004 121.283 121.223 0.107 0.000 2.298 153 L HA 0.129 4.478 4.340 0.016 0.000 0.209 153 L C 0.692 177.639 176.870 0.128 0.000 1.084 153 L CA 0.823 55.707 54.840 0.073 0.000 0.816 153 L CB 0.002 42.065 42.059 0.006 0.000 0.967 153 L HN 0.720 nan 8.230 nan 0.000 0.460 154 E N 0.797 121.047 120.200 0.082 0.000 2.183 154 E HA 0.258 4.618 4.350 0.016 0.000 0.271 154 E C -1.020 175.501 176.600 -0.131 0.000 0.919 154 E CA -1.007 55.350 56.400 -0.071 0.000 0.781 154 E CB 2.607 32.193 29.700 -0.189 0.000 1.140 154 E HN -0.131 nan 8.360 nan 0.000 0.402 155 L N 3.940 124.966 121.223 -0.329 0.000 2.628 155 L HA -0.004 4.345 4.340 0.016 0.000 0.274 155 L C -0.751 175.871 176.870 -0.413 0.000 1.209 155 L CA 0.901 55.259 54.840 -0.804 0.000 0.930 155 L CB -0.006 41.609 42.059 -0.739 0.000 1.183 155 L HN 0.497 nan 8.230 nan 0.000 0.492 156 M N 5.662 125.035 119.600 -0.378 0.000 2.478 156 M HA 0.514 5.004 4.480 0.016 0.000 0.327 156 M C -0.489 175.712 176.300 -0.165 0.000 1.187 156 M CA -0.564 54.622 55.300 -0.191 0.000 1.022 156 M CB 1.422 33.953 32.600 -0.116 0.000 1.629 156 M HN 0.453 nan 8.290 nan 0.000 0.461 157 V N 3.170 123.029 119.914 -0.093 0.000 2.925 157 V HA 0.805 4.935 4.120 0.016 0.000 0.311 157 V C -2.033 174.058 176.094 -0.006 0.000 1.104 157 V CA -0.795 61.471 62.300 -0.058 0.000 0.954 157 V CB 2.796 34.573 31.823 -0.077 0.000 1.022 157 V HN 0.789 nan 8.190 nan 0.000 0.427 158 L N 4.931 126.176 121.223 0.037 0.000 2.464 158 L HA 0.565 4.915 4.340 0.016 0.000 0.266 158 L C -0.716 176.232 176.870 0.129 0.000 0.965 158 L CA -0.086 54.805 54.840 0.084 0.000 0.833 158 L CB 2.157 44.285 42.059 0.116 0.000 1.296 158 L HN 0.774 nan 8.230 nan 0.000 0.405 159 N N 3.488 122.280 118.700 0.153 0.000 2.419 159 N HA 0.603 5.353 4.740 0.016 0.000 0.264 159 N C -1.077 174.671 175.510 0.397 0.000 1.031 159 N CA -0.440 52.739 53.050 0.216 0.000 0.951 159 N CB 1.091 39.639 38.487 0.101 0.000 1.101 159 N HN 0.537 nan 8.380 nan 0.000 0.488 160 V N 2.033 122.182 119.914 0.392 0.000 2.823 160 V HA 0.729 4.859 4.120 0.016 0.000 0.312 160 V C -2.668 173.527 176.094 0.169 0.000 1.072 160 V CA -2.291 60.223 62.300 0.356 0.000 0.937 160 V CB 1.903 33.878 31.823 0.252 0.000 1.013 160 V HN 0.515 nan 8.190 nan 0.000 0.430 161 P HA 0.425 nan 4.420 nan 0.000 0.288 161 P C -1.021 176.098 177.300 -0.302 0.000 1.267 161 P CA -0.517 62.228 63.100 -0.591 0.000 0.815 161 P CB 1.763 32.997 31.700 -0.778 0.000 0.989 162 R N 2.612 122.945 120.500 -0.278 0.000 2.457 162 R HA 0.586 4.936 4.340 0.016 0.000 0.284 162 R C -0.972 175.179 176.300 -0.249 0.000 1.024 162 R CA -0.592 55.401 56.100 -0.178 0.000 1.025 162 R CB 0.390 30.568 30.300 -0.203 0.000 1.063 162 R HN 0.351 nan 8.270 nan 0.000 0.493 163 L N 3.409 124.496 121.223 -0.227 0.000 2.381 163 L HA 0.452 4.802 4.340 0.016 0.000 0.268 163 L C -0.093 176.662 176.870 -0.191 0.000 0.997 163 L CA -0.490 54.189 54.840 -0.268 0.000 0.818 163 L CB 1.967 43.762 42.059 -0.440 0.000 1.310 163 L HN 0.660 nan 8.230 nan 0.000 0.416 164 M N 0.886 120.381 119.600 -0.175 0.000 2.243 164 M HA 0.101 4.591 4.480 0.016 0.000 0.341 164 M C 1.230 177.463 176.300 -0.111 0.000 1.130 164 M CA 0.001 55.222 55.300 -0.132 0.000 1.162 164 M CB 1.070 33.597 32.600 -0.121 0.000 1.497 164 M HN 0.765 nan 8.290 nan 0.000 0.456 165 T N 0.574 115.085 114.554 -0.070 0.000 2.737 165 T HA -0.249 4.111 4.350 0.016 0.000 0.269 165 T C 1.570 176.241 174.700 -0.050 0.000 1.040 165 T CA 1.730 63.801 62.100 -0.048 0.000 1.142 165 T CB -0.201 68.657 68.868 -0.016 0.000 0.861 165 T HN 0.717 nan 8.240 nan 0.000 0.456 166 Q N 0.605 120.374 119.800 -0.052 0.000 2.096 166 Q HA -0.192 4.158 4.340 0.016 0.000 0.204 166 Q C 1.741 177.713 176.000 -0.047 0.000 0.982 166 Q CA 1.722 57.501 55.803 -0.040 0.000 0.850 166 Q CB -0.086 28.627 28.738 -0.041 0.000 0.901 166 Q HN 0.464 nan 8.270 nan 0.000 0.422 167 D N -0.104 120.250 120.400 -0.077 0.000 2.178 167 D HA -0.137 4.513 4.640 0.016 0.000 0.202 167 D C 1.970 178.207 176.300 -0.104 0.000 0.974 167 D CA 0.883 54.831 54.000 -0.088 0.000 0.841 167 D CB -0.379 40.346 40.800 -0.124 0.000 0.953 167 D HN 0.343 nan 8.370 nan 0.000 0.478 168 c N 0.971 119.480 118.600 -0.150 0.000 2.436 168 c HA -0.041 4.539 4.570 0.016 0.000 0.277 168 c C 1.314 175.409 174.090 0.009 0.000 1.241 168 c CA -0.104 56.127 56.329 -0.163 0.000 1.721 168 c CB -1.014 41.397 42.510 -0.165 0.000 2.043 168 c HN 0.160 nan 8.230 nan 0.000 0.472 169 L N 2.531 123.761 121.223 0.011 0.000 2.525 169 L HA 0.185 4.535 4.340 0.016 0.000 0.278 169 L C -1.066 175.830 176.870 0.044 0.000 1.218 169 L CA -0.926 53.940 54.840 0.044 0.000 0.878 169 L CB -0.692 41.387 42.059 0.033 0.000 1.127 169 L HN 0.387 nan 8.230 nan 0.000 0.492 176 I N 1.763 122.473 120.570 0.233 0.000 2.287 176 I HA 0.149 4.329 4.170 0.016 0.000 0.290 176 I C 1.368 177.571 176.117 0.144 0.000 1.069 176 I CA -0.250 61.201 61.300 0.253 0.000 1.237 176 I CB 0.588 38.688 38.000 0.166 0.000 1.418 176 I HN 0.545 nan 8.210 nan 0.000 0.481 177 T N 1.756 116.397 114.554 0.145 0.000 2.814 177 T HA 0.144 4.504 4.350 0.016 0.000 0.284 177 T C 1.191 175.896 174.700 0.007 0.000 0.998 177 T CA -0.588 61.558 62.100 0.076 0.000 0.935 177 T CB 0.997 69.936 68.868 0.118 0.000 1.167 177 T HN 0.647 nan 8.240 nan 0.000 0.545 178 E N -0.221 119.895 120.200 -0.140 0.000 2.482 178 E HA -0.105 4.255 4.350 0.016 0.000 0.196 178 E C 0.290 176.673 176.600 -0.362 0.000 1.047 178 E CA 0.740 56.975 56.400 -0.274 0.000 0.869 178 E CB -0.399 29.058 29.700 -0.404 0.000 0.836 178 E HN 0.818 nan 8.360 nan 0.000 0.520 179 Y N 0.669 120.984 120.300 0.026 0.000 2.532 179 Y HA 0.397 4.956 4.550 0.016 0.000 0.283 179 Y C 0.863 176.837 175.900 0.123 0.000 1.181 179 Y CA 0.030 58.156 58.100 0.044 0.000 1.256 179 Y CB 0.151 38.581 38.460 -0.048 0.000 1.112 179 Y HN -0.063 nan 8.280 nan 0.000 0.521 180 M N -0.405 119.310 119.600 0.191 0.000 2.716 180 M HA 0.572 5.062 4.480 0.016 0.000 0.278 180 M C -1.560 174.851 176.300 0.184 0.000 1.281 180 M CA -1.062 54.332 55.300 0.157 0.000 0.814 180 M CB 3.255 35.959 32.600 0.174 0.000 1.719 180 M HN -0.044 nan 8.290 nan 0.000 0.457 181 F N -1.290 118.666 119.950 0.010 0.000 2.688 181 F HA 0.714 5.251 4.527 0.016 0.000 0.308 181 F C -1.848 173.923 175.800 -0.048 0.000 1.117 181 F CA -1.461 56.506 58.000 -0.055 0.000 0.976 181 F CB 0.411 39.352 39.000 -0.099 0.000 1.291 181 F HN 0.591 nan 8.300 nan 0.000 0.439 182 c N 2.419 121.098 118.600 0.130 0.000 2.364 182 c HA 0.963 5.543 4.570 0.016 0.000 0.356 182 c C 0.229 174.402 174.090 0.139 0.000 1.201 182 c CA 0.068 56.408 56.329 0.019 0.000 2.227 182 c CB 0.622 43.041 42.510 -0.152 0.000 2.387 182 c HN 1.186 nan 8.230 nan 0.000 0.546 183 A N 1.820 124.752 122.820 0.187 0.000 2.604 183 A HA 0.616 4.946 4.320 0.016 0.000 0.285 183 A C -1.372 176.392 177.584 0.300 0.000 1.095 183 A CA -0.415 51.726 52.037 0.174 0.000 0.842 183 A CB 0.116 19.224 19.000 0.179 0.000 1.385 183 A HN 0.735 nan 8.150 nan 0.000 0.404 184 Y N 1.067 121.514 120.300 0.245 0.000 2.320 184 Y HA 0.440 4.999 4.550 0.016 0.000 0.324 184 Y C 1.591 177.268 175.900 -0.372 0.000 1.190 184 Y CA 0.119 58.249 58.100 0.050 0.000 1.215 184 Y CB 1.706 40.207 38.460 0.068 0.000 1.221 184 Y HN 0.707 nan 8.280 nan 0.000 0.486 185 S N -1.447 114.002 115.700 -0.418 0.000 2.557 185 S HA -0.012 4.468 4.470 0.016 0.000 0.223 185 S C 0.363 174.839 174.600 -0.207 0.000 0.969 185 S CA 0.023 57.885 58.200 -0.563 0.000 0.927 185 S CB -0.372 62.366 63.200 -0.770 0.000 0.806 185 S HN 0.744 nan 8.310 nan 0.000 0.489 186 D N 1.118 121.480 120.400 -0.065 0.000 2.340 186 D HA 0.241 4.891 4.640 0.016 0.000 0.217 186 D C 1.088 177.370 176.300 -0.030 0.000 1.081 186 D CA 0.260 54.241 54.000 -0.032 0.000 0.842 186 D CB -0.653 40.151 40.800 0.007 0.000 0.934 186 D HN 0.499 nan 8.370 nan 0.000 0.511 187 G N 1.274 110.055 108.800 -0.032 0.000 2.417 187 G HA2 -0.300 3.669 3.960 0.016 0.000 0.291 187 G HA3 -0.300 3.669 3.960 0.016 0.000 0.291 187 G C -0.254 174.636 174.900 -0.016 0.000 1.094 187 G CA -0.279 44.811 45.100 -0.016 0.000 1.146 187 G HN 0.391 nan 8.290 nan 0.000 0.519 188 K N 0.539 120.918 120.400 -0.035 0.000 2.524 188 K HA 0.381 4.711 4.320 0.016 0.000 0.279 188 K C 0.251 176.965 176.600 0.191 0.000 0.993 188 K CA 0.772 57.080 56.287 0.036 0.000 1.030 188 K CB 0.545 32.990 32.500 -0.091 0.000 0.891 188 K HN 0.516 nan 8.250 nan 0.000 0.488 189 D N -0.041 120.460 120.400 0.168 0.000 2.807 189 D HA 0.067 4.717 4.640 0.016 0.000 0.279 189 D C -1.169 175.224 176.300 0.156 0.000 1.247 189 D CA -0.376 53.741 54.000 0.195 0.000 0.749 189 D CB 0.707 41.589 40.800 0.137 0.000 1.264 189 D HN 0.388 nan 8.370 nan 0.000 0.421 190 S N -0.342 115.460 115.700 0.170 0.000 2.713 190 S HA 0.800 5.280 4.470 0.016 0.000 0.277 190 S C -0.022 174.616 174.600 0.064 0.000 1.168 190 S CA -0.497 57.781 58.200 0.131 0.000 0.994 190 S CB 1.472 64.782 63.200 0.184 0.000 1.054 190 S HN 0.746 nan 8.310 nan 0.000 0.555 191 c N -0.499 118.132 118.600 0.053 0.000 3.318 191 c HA 0.543 5.123 4.570 0.016 0.000 0.329 191 c C 1.662 175.780 174.090 0.047 0.000 1.449 191 c CA -0.652 55.700 56.329 0.037 0.000 1.397 191 c CB 0.841 43.374 42.510 0.040 0.000 1.810 191 c HN 1.115 nan 8.230 nan 0.000 0.449 192 K N 0.909 121.337 120.400 0.046 0.000 2.052 192 K HA -0.167 4.163 4.320 0.016 0.000 0.215 192 K C 1.682 178.334 176.600 0.086 0.000 1.053 192 K CA 2.224 58.552 56.287 0.068 0.000 0.934 192 K CB -0.604 31.926 32.500 0.050 0.000 0.717 192 K HN 0.865 nan 8.250 nan 0.000 0.450 193 G N 1.192 110.035 108.800 0.071 0.000 2.559 193 G HA2 -0.197 3.773 3.960 0.016 0.000 0.216 193 G HA3 -0.197 3.773 3.960 0.016 0.000 0.216 193 G C 0.795 175.755 174.900 0.100 0.000 1.126 193 G CA 0.661 45.808 45.100 0.078 0.000 0.778 193 G HN 0.262 nan 8.290 nan 0.000 0.543 194 D N 0.469 120.925 120.400 0.094 0.000 2.348 194 D HA 0.049 4.699 4.640 0.016 0.000 0.211 194 D C 1.108 177.469 176.300 0.101 0.000 0.998 194 D CA 0.110 54.170 54.000 0.100 0.000 0.873 194 D CB 0.146 40.999 40.800 0.090 0.000 0.925 194 D HN 0.077 nan 8.370 nan 0.000 0.524 195 S N -0.260 115.496 115.700 0.093 0.000 2.599 195 S HA 0.203 4.683 4.470 0.016 0.000 0.303 195 S C 1.614 176.225 174.600 0.019 0.000 1.267 195 S CA 0.934 59.180 58.200 0.078 0.000 1.055 195 S CB 0.729 63.987 63.200 0.097 0.000 0.790 195 S HN 0.515 nan 8.310 nan 0.000 0.500 196 G N 2.245 111.063 108.800 0.030 0.000 2.253 196 G HA2 -0.202 3.767 3.960 0.016 0.000 0.251 196 G HA3 -0.202 3.767 3.960 0.016 0.000 0.251 196 G C 0.459 175.432 174.900 0.121 0.000 0.998 196 G CA 0.035 45.163 45.100 0.047 0.000 0.621 196 G HN 1.177 nan 8.290 nan 0.000 0.524 197 G N 1.280 110.163 108.800 0.139 0.000 2.636 197 G HA2 0.525 4.494 3.960 0.016 0.000 0.246 197 G HA3 0.525 4.494 3.960 0.016 0.000 0.246 197 G C -1.651 173.371 174.900 0.203 0.000 1.216 197 G CA 0.022 45.222 45.100 0.166 0.000 0.854 197 G HN 0.410 nan 8.290 nan 0.000 0.572 198 P HA 0.121 nan 4.420 nan 0.000 0.281 198 P C -0.938 176.511 177.300 0.248 0.000 1.249 198 P CA -0.209 63.021 63.100 0.217 0.000 0.810 198 P CB 1.268 33.074 31.700 0.176 0.000 1.008 199 H N 1.861 121.023 119.070 0.153 0.000 2.786 199 H HA 0.531 5.097 4.556 0.016 0.000 0.284 199 H C -1.416 173.997 175.328 0.143 0.000 1.104 199 H CA -0.612 55.500 56.048 0.105 0.000 1.339 199 H CB 0.455 30.235 29.762 0.030 0.000 1.427 199 H HN 0.409 nan 8.280 nan 0.000 0.497 200 A N 4.275 127.125 122.820 0.049 0.000 2.290 200 A HA 0.493 4.823 4.320 0.016 0.000 0.310 200 A C -0.142 177.630 177.584 0.314 0.000 1.202 200 A CA -0.574 51.574 52.037 0.185 0.000 0.837 200 A CB 0.614 19.713 19.000 0.165 0.000 1.139 200 A HN 0.657 nan 8.150 nan 0.000 0.509 201 T N 2.223 116.968 114.554 0.318 0.000 2.771 201 T HA 0.369 4.729 4.350 0.016 0.000 0.281 201 T C -0.596 174.185 174.700 0.135 0.000 0.982 201 T CA -0.022 62.202 62.100 0.208 0.000 0.978 201 T CB 0.438 69.367 68.868 0.101 0.000 0.930 201 T HN 0.660 nan 8.240 nan 0.000 0.447 202 H N 2.384 121.196 119.070 -0.429 0.000 2.562 202 H HA 0.448 5.015 4.556 0.017 0.000 0.314 202 H C -1.536 173.653 175.328 -0.231 0.000 1.079 202 H CA -0.742 54.760 56.048 -0.910 0.000 1.349 202 H CB 0.168 28.991 29.762 -1.565 0.000 1.432 202 H HN 0.618 nan 8.280 nan 0.000 0.479 203 Y N 4.653 124.742 120.300 -0.352 0.000 2.315 203 Y HA 0.244 4.803 4.550 0.016 0.000 0.324 203 Y C -0.239 175.558 175.900 -0.173 0.000 1.062 203 Y CA -1.012 56.969 58.100 -0.198 0.000 1.159 203 Y CB 0.574 39.030 38.460 -0.007 0.000 1.145 203 Y HN 0.877 nan 8.280 nan 0.000 0.442 204 R N 4.388 124.385 120.500 -0.838 0.000 3.188 204 R HA -0.225 4.125 4.340 0.016 0.000 0.247 204 R C 1.006 177.107 176.300 -0.330 0.000 0.918 204 R CA 1.242 56.980 56.100 -0.602 0.000 0.629 204 R CB -1.615 28.281 30.300 -0.675 0.000 1.087 204 R HN 1.439 nan 8.270 nan 0.000 0.462 205 G N -1.419 107.141 108.800 -0.400 0.000 2.176 205 G HA2 -0.322 3.647 3.960 0.016 0.000 0.253 205 G HA3 -0.322 3.647 3.960 0.016 0.000 0.253 205 G C 0.137 175.059 174.900 0.037 0.000 0.979 205 G CA 0.543 45.571 45.100 -0.119 0.000 0.641 205 G HN 0.481 nan 8.290 nan 0.000 0.530 206 T N -0.476 114.056 114.554 -0.037 0.000 2.912 206 T HA 0.533 4.893 4.350 0.016 0.000 0.299 206 T C -1.000 173.681 174.700 -0.033 0.000 1.052 206 T CA -0.511 61.609 62.100 0.033 0.000 0.996 206 T CB 1.533 70.368 68.868 -0.055 0.000 1.070 206 T HN 0.317 nan 8.240 nan 0.000 0.465 207 W N 2.060 123.331 121.300 -0.048 0.000 2.417 207 W HA 0.653 5.324 4.660 0.020 0.000 0.317 207 W C -0.745 175.487 176.519 -0.478 0.000 1.121 207 W CA -0.414 56.876 57.345 -0.092 0.000 1.208 207 W CB 0.660 30.018 29.460 -0.170 0.000 1.253 207 W HN 0.572 nan 8.180 nan 0.000 0.533 208 Y N 2.151 122.545 120.300 0.157 0.000 2.570 208 Y HA 0.487 5.047 4.550 0.017 0.000 0.345 208 Y C -0.449 175.476 175.900 0.042 0.000 1.014 208 Y CA -1.561 56.588 58.100 0.081 0.000 1.063 208 Y CB 1.192 39.740 38.460 0.146 0.000 1.272 208 Y HN 0.115 nan 8.280 nan 0.000 0.477 209 L N 2.098 123.434 121.223 0.189 0.000 2.278 209 L HA 0.375 4.725 4.340 0.016 0.000 0.287 209 L C 0.703 177.702 176.870 0.215 0.000 1.072 209 L CA 0.467 55.401 54.840 0.157 0.000 0.819 209 L CB 0.346 42.476 42.059 0.118 0.000 1.176 209 L HN 0.896 nan 8.230 nan 0.000 0.435 210 T N 0.611 115.325 114.554 0.267 0.000 2.969 210 T HA 0.553 4.913 4.350 0.016 0.000 0.250 210 T C 0.629 175.529 174.700 0.334 0.000 1.021 210 T CA 0.257 62.500 62.100 0.239 0.000 1.003 210 T CB 0.328 69.302 68.868 0.176 0.000 1.040 210 T HN 0.685 nan 8.240 nan 0.000 0.492 211 G N 0.459 109.498 108.800 0.399 0.000 2.684 211 G HA2 0.687 4.657 3.960 0.016 0.000 0.290 211 G HA3 0.687 4.657 3.960 0.016 0.000 0.290 211 G C -1.960 173.124 174.900 0.308 0.000 1.425 211 G CA -1.029 44.274 45.100 0.338 0.000 0.822 211 G HN 0.339 nan 8.290 nan 0.000 0.482 212 I N 0.446 121.172 120.570 0.260 0.000 2.498 212 I HA 0.279 4.458 4.170 0.016 0.000 0.290 212 I C -0.063 176.207 176.117 0.254 0.000 1.032 212 I CA -1.134 60.311 61.300 0.242 0.000 1.073 212 I CB 2.424 40.509 38.000 0.142 0.000 1.251 212 I HN 0.150 nan 8.210 nan 0.000 0.426 213 V N 4.893 124.962 119.914 0.258 0.000 2.458 213 V HA -0.031 4.099 4.120 0.016 0.000 0.287 213 V C 0.855 176.951 176.094 0.003 0.000 1.009 213 V CA 0.808 63.142 62.300 0.056 0.000 1.091 213 V CB 0.621 32.519 31.823 0.125 0.000 0.960 213 V HN 0.984 nan 8.190 nan 0.000 0.476 214 S N 5.242 120.857 115.700 -0.141 0.000 3.066 214 S HA 0.340 4.819 4.470 0.016 0.000 0.235 214 S C 0.075 174.784 174.600 0.181 0.000 0.995 214 S CA 0.060 58.330 58.200 0.117 0.000 0.835 214 S CB 0.519 63.826 63.200 0.179 0.000 0.814 214 S HN 0.874 nan 8.310 nan 0.000 0.594 215 W N -0.063 121.107 121.300 -0.216 0.000 2.874 215 W HA 0.634 5.303 4.660 0.016 0.000 0.403 215 W C -0.399 176.012 176.519 -0.180 0.000 1.144 215 W CA -0.377 56.853 57.345 -0.191 0.000 1.175 215 W CB 0.260 29.619 29.460 -0.169 0.000 1.483 215 W HN 0.664 nan 8.180 nan 0.000 0.591 216 G N 0.058 108.897 108.800 0.064 0.000 2.321 216 G HA2 0.287 4.257 3.960 0.016 0.000 0.298 216 G HA3 0.287 4.257 3.960 0.016 0.000 0.298 216 G C -2.087 172.842 174.900 0.048 0.000 1.385 216 G CA -0.953 44.047 45.100 -0.166 0.000 0.856 216 G HN 0.745 nan 8.290 nan 0.000 0.584 220 c N 1.369 119.969 118.600 -0.000 0.000 3.114 220 c HA 0.802 5.382 4.570 0.016 0.000 0.215 220 c C -0.072 174.029 174.090 0.019 0.000 1.759 220 c CA -0.296 56.040 56.329 0.011 0.000 1.455 220 c CB -1.074 41.446 42.510 0.017 0.000 2.528 220 c HN 0.777 nan 8.230 nan 0.000 0.511 221 T N -0.058 114.515 114.554 0.031 0.000 3.559 221 T HA 0.137 4.497 4.350 0.016 0.000 0.391 221 T C -0.391 174.341 174.700 0.054 0.000 1.522 221 T CA -0.505 61.629 62.100 0.057 0.000 1.159 221 T CB 1.068 69.986 68.868 0.083 0.000 1.384 221 T HN -0.021 nan 8.240 nan 0.000 0.475 222 V N 2.708 122.636 119.914 0.024 0.000 2.644 222 V HA 0.321 4.451 4.120 0.016 0.000 0.305 222 V C 1.656 177.696 176.094 -0.091 0.000 1.053 222 V CA 2.041 64.320 62.300 -0.035 0.000 1.186 222 V CB 0.376 32.186 31.823 -0.021 0.000 0.895 222 V HN 1.468 nan 8.190 nan 0.000 0.490 223 G N 3.520 112.184 108.800 -0.227 0.000 2.143 223 G HA2 -0.197 3.773 3.960 0.016 0.000 0.249 223 G HA3 -0.197 3.773 3.960 0.016 0.000 0.249 223 G C 0.031 174.494 174.900 -0.729 0.000 0.981 223 G CA 0.203 45.059 45.100 -0.408 0.000 0.665 223 G HN 0.830 nan 8.290 nan 0.000 0.528 224 H N -1.520 117.404 119.070 -0.243 0.000 2.895 224 H HA 0.665 5.231 4.556 0.016 0.000 0.373 224 H C -0.818 174.304 175.328 -0.343 0.000 1.174 224 H CA -0.717 55.216 56.048 -0.191 0.000 1.144 224 H CB 1.540 31.258 29.762 -0.074 0.000 1.793 224 H HN 0.059 nan 8.280 nan 0.000 0.551 225 F N -0.434 119.559 119.950 0.071 0.000 2.575 225 F HA 0.480 5.017 4.527 0.016 0.000 0.330 225 F C 1.240 176.995 175.800 -0.074 0.000 1.056 225 F CA -0.672 57.338 58.000 0.016 0.000 0.964 225 F CB 1.377 40.371 39.000 -0.011 0.000 1.258 225 F HN 0.559 nan 8.300 nan 0.000 0.484 226 G N 0.439 109.343 108.800 0.173 0.000 2.503 226 G HA2 0.491 4.461 3.960 0.016 0.000 0.257 226 G HA3 0.491 4.461 3.960 0.016 0.000 0.257 226 G C -1.318 173.409 174.900 -0.289 0.000 1.214 226 G CA -0.375 44.667 45.100 -0.096 0.000 0.839 226 G HN 0.444 nan 8.290 nan 0.000 0.559 227 V N 1.637 121.093 119.914 -0.763 0.000 2.495 227 V HA 0.474 4.603 4.120 0.016 0.000 0.298 227 V C -1.066 174.458 176.094 -0.951 0.000 1.031 227 V CA -0.694 61.094 62.300 -0.853 0.000 0.871 227 V CB 1.115 32.047 31.823 -1.485 0.000 0.988 227 V HN 0.632 nan 8.190 nan 0.000 0.432 228 Y N 0.626 120.504 120.300 -0.704 0.000 2.485 228 Y HA 0.505 5.064 4.550 0.015 0.000 0.345 228 Y C 0.828 176.421 175.900 -0.511 0.000 0.998 228 Y CA -0.977 56.733 58.100 -0.649 0.000 1.059 228 Y CB 1.683 39.545 38.460 -0.996 0.000 1.234 228 Y HN 0.546 nan 8.280 nan 0.000 0.461 229 T N 2.816 117.347 114.554 -0.039 0.000 2.902 229 T HA 0.072 4.431 4.350 0.016 0.000 0.301 229 T C 0.349 175.168 174.700 0.198 0.000 1.012 229 T CA -0.315 61.847 62.100 0.103 0.000 1.151 229 T CB 0.057 68.981 68.868 0.093 0.000 0.946 229 T HN 0.428 nan 8.240 nan 0.000 0.542 230 R N 3.789 124.495 120.500 0.342 0.000 2.612 230 R HA 0.200 4.550 4.340 0.016 0.000 0.273 230 R C 0.985 177.536 176.300 0.418 0.000 1.376 230 R CA -0.268 56.103 56.100 0.451 0.000 1.171 230 R CB -0.353 30.164 30.300 0.361 0.000 1.151 230 R HN 0.536 nan 8.270 nan 0.000 0.560 231 V N 2.350 122.498 119.914 0.390 0.000 2.546 231 V HA -0.316 3.814 4.120 0.016 0.000 0.254 231 V C 2.240 178.526 176.094 0.319 0.000 1.076 231 V CA 2.252 64.784 62.300 0.387 0.000 1.087 231 V CB -0.469 31.526 31.823 0.286 0.000 0.674 231 V HN 0.856 nan 8.190 nan 0.000 0.470 232 S N -0.315 115.504 115.700 0.199 0.000 2.419 232 S HA -0.270 4.210 4.470 0.016 0.000 0.235 232 S C 1.781 176.442 174.600 0.103 0.000 1.019 232 S CA 1.203 59.471 58.200 0.115 0.000 0.982 232 S CB -0.402 62.812 63.200 0.024 0.000 0.789 232 S HN 0.655 nan 8.310 nan 0.000 0.490 233 Q N -0.164 119.674 119.800 0.063 0.000 2.436 233 Q HA 0.056 4.405 4.340 0.016 0.000 0.209 233 Q C 0.471 176.372 176.000 -0.165 0.000 0.965 233 Q CA 0.861 56.621 55.803 -0.070 0.000 0.910 233 Q CB -0.193 28.461 28.738 -0.139 0.000 0.980 233 Q HN 0.856 nan 8.270 nan 0.000 0.491 234 Y N -0.899 119.554 120.300 0.254 0.000 2.531 234 Y HA 0.123 4.683 4.550 0.017 0.000 0.249 234 Y C 1.766 177.862 175.900 0.327 0.000 1.168 234 Y CA -0.442 57.835 58.100 0.296 0.000 1.226 234 Y CB 0.328 38.880 38.460 0.152 0.000 1.177 234 Y HN -0.035 nan 8.280 nan 0.000 0.527 235 I N 0.496 121.262 120.570 0.326 0.000 2.118 235 I HA -0.289 3.891 4.170 0.016 0.000 0.241 235 I C 1.991 178.241 176.117 0.222 0.000 1.070 235 I CA 1.709 63.155 61.300 0.243 0.000 1.327 235 I CB -0.919 37.182 38.000 0.169 0.000 1.034 235 I HN 0.383 nan 8.210 nan 0.000 0.405 236 E N -0.478 119.856 120.200 0.224 0.000 2.051 236 E HA -0.275 4.084 4.350 0.016 0.000 0.192 236 E C 2.082 178.820 176.600 0.230 0.000 0.991 236 E CA 1.531 58.039 56.400 0.180 0.000 0.799 236 E CB -0.347 29.445 29.700 0.153 0.000 0.748 236 E HN 0.545 nan 8.360 nan 0.000 0.449 237 W N 1.743 123.142 121.300 0.165 0.000 2.318 237 W HA -0.224 4.445 4.660 0.016 0.000 0.313 237 W C 1.873 178.443 176.519 0.085 0.000 1.221 237 W CA 1.619 59.077 57.345 0.189 0.000 1.266 237 W CB -0.356 29.352 29.460 0.413 0.000 1.150 237 W HN -0.024 nan 8.180 nan 0.000 0.496 238 L N -0.054 121.324 121.223 0.259 0.000 2.027 238 L HA -0.269 4.080 4.340 0.016 0.000 0.206 238 L C 2.694 179.441 176.870 -0.205 0.000 1.074 238 L CA 1.738 56.559 54.840 -0.032 0.000 0.745 238 L CB -1.225 40.910 42.059 0.127 0.000 0.898 238 L HN 0.064 nan 8.230 nan 0.000 0.433 239 Q N 0.026 119.776 119.800 -0.083 0.000 2.135 239 Q HA -0.273 4.077 4.340 0.016 0.000 0.204 239 Q C 2.210 178.109 176.000 -0.169 0.000 0.981 239 Q CA 1.618 57.349 55.803 -0.120 0.000 0.856 239 Q CB -0.182 28.538 28.738 -0.029 0.000 0.902 239 Q HN 0.401 nan 8.270 nan 0.000 0.425 240 K N 1.031 121.342 120.400 -0.149 0.000 2.057 240 K HA -0.116 4.214 4.320 0.016 0.000 0.206 240 K C 1.963 178.417 176.600 -0.244 0.000 1.050 240 K CA 0.797 56.992 56.287 -0.154 0.000 0.935 240 K CB 0.020 32.453 32.500 -0.110 0.000 0.715 240 K HN 0.141 nan 8.250 nan 0.000 0.439 241 L N 0.422 121.410 121.223 -0.392 0.000 2.141 241 L HA -0.085 4.265 4.340 0.016 0.000 0.209 241 L C 2.409 178.937 176.870 -0.570 0.000 1.094 241 L CA 0.849 55.402 54.840 -0.479 0.000 0.763 241 L CB -0.192 41.452 42.059 -0.692 0.000 0.908 241 L HN 0.267 nan 8.230 nan 0.000 0.437 242 M N -0.838 118.319 119.600 -0.739 0.000 2.557 242 M HA -0.110 4.380 4.480 0.016 0.000 0.259 242 M C 1.621 177.774 176.300 -0.245 0.000 1.086 242 M CA 1.305 56.021 55.300 -0.973 0.000 1.096 242 M CB -0.105 31.890 32.600 -1.009 0.000 1.424 242 M HN 0.164 nan 8.290 nan 0.000 0.488 243 R N -1.031 119.370 120.500 -0.165 0.000 2.362 243 R HA 0.206 4.555 4.340 0.016 0.000 0.227 243 R C 0.226 176.525 176.300 -0.002 0.000 0.905 243 R CA -0.168 55.910 56.100 -0.036 0.000 1.067 243 R CB 0.484 30.755 30.300 -0.048 0.000 1.078 243 R HN 0.090 nan 8.270 nan 0.000 0.516 244 S N 1.061 116.751 115.700 -0.017 0.000 2.632 244 S HA 0.142 4.622 4.470 0.016 0.000 0.271 244 S C -0.032 174.612 174.600 0.073 0.000 1.260 244 S CA -0.591 57.614 58.200 0.008 0.000 1.010 244 S CB 1.293 64.470 63.200 -0.039 0.000 0.965 244 S HN 0.115 nan 8.310 nan 0.000 0.534 245 E N 2.661 122.889 120.200 0.047 0.000 2.354 245 E HA 0.184 4.544 4.350 0.016 0.000 0.269 245 E C -2.048 174.587 176.600 0.057 0.000 1.036 245 E CA -1.551 54.880 56.400 0.052 0.000 0.876 245 E CB 0.051 29.768 29.700 0.028 0.000 1.009 245 E HN 0.363 nan 8.360 nan 0.000 0.416 246 P HA -0.009 nan 4.420 nan 0.000 0.267 246 P C -0.479 176.833 177.300 0.020 0.000 1.200 246 P CA 0.154 63.280 63.100 0.043 0.000 0.772 246 P CB 0.732 32.446 31.700 0.024 0.000 0.855 247 R N 2.481 122.986 120.500 0.009 0.000 2.674 247 R HA 0.329 4.678 4.340 0.016 0.000 0.266 247 R C -1.349 174.940 176.300 -0.019 0.000 1.016 247 R CA -1.780 54.314 56.100 -0.009 0.000 1.062 247 R CB -0.593 29.694 30.300 -0.022 0.000 1.142 247 R HN 0.323 nan 8.270 nan 0.000 0.517 248 P HA -0.108 nan 4.420 nan 0.000 0.213 248 P C 0.529 177.806 177.300 -0.038 0.000 1.170 248 P CA 1.097 64.181 63.100 -0.027 0.000 0.898 248 P CB -0.057 31.626 31.700 -0.027 0.000 0.787 249 G N -1.351 107.414 108.800 -0.058 0.000 2.557 249 G HA2 0.283 4.252 3.960 0.016 0.000 0.292 249 G HA3 0.283 4.252 3.960 0.016 0.000 0.292 249 G C 1.042 175.887 174.900 -0.093 0.000 1.237 249 G CA -0.491 44.560 45.100 -0.083 0.000 0.978 249 G HN -0.046 nan 8.290 nan 0.000 0.498 250 V N -0.063 119.785 119.914 -0.110 0.000 2.273 250 V HA 0.008 4.138 4.120 0.016 0.000 0.242 250 V C 1.326 177.307 176.094 -0.189 0.000 1.035 250 V CA 0.657 62.909 62.300 -0.081 0.000 1.013 250 V CB -0.687 31.175 31.823 0.065 0.000 0.652 250 V HN 0.436 nan 8.190 nan 0.000 0.452 251 L N 1.458 122.415 121.223 -0.444 0.000 2.410 251 L HA 0.443 4.793 4.340 0.016 0.000 0.273 251 L C -0.651 176.038 176.870 -0.301 0.000 1.152 251 L CA 0.271 54.784 54.840 -0.546 0.000 0.855 251 L CB 0.798 42.207 42.059 -1.083 0.000 1.129 251 L HN 0.228 nan 8.230 nan 0.000 0.463 252 L N 5.331 126.441 121.223 -0.188 0.000 2.438 252 L HA 0.606 4.956 4.340 0.016 0.000 0.270 252 L C -1.136 175.715 176.870 -0.032 0.000 0.972 252 L CA -0.481 54.301 54.840 -0.097 0.000 0.831 252 L CB 1.670 43.693 42.059 -0.061 0.000 1.273 252 L HN 0.558 nan 8.230 nan 0.000 0.405 253 R N 3.792 124.292 120.500 -0.000 0.000 2.265 253 R HA 0.845 5.194 4.340 0.016 0.000 0.328 253 R C -0.711 175.653 176.300 0.106 0.000 0.969 253 R CA -0.143 56.001 56.100 0.074 0.000 0.832 253 R CB 1.607 31.943 30.300 0.061 0.000 1.139 253 R HN 0.766 nan 8.270 nan 0.000 0.457 254 A N 5.395 128.339 122.820 0.207 0.000 2.324 254 A HA 0.701 5.030 4.320 0.016 0.000 0.330 254 A C -2.350 175.461 177.584 0.379 0.000 1.165 254 A CA -1.976 50.196 52.037 0.225 0.000 0.813 254 A CB 0.614 19.683 19.000 0.114 0.000 1.197 254 A HN 0.502 nan 8.150 nan 0.000 0.484 255 P HA 0.210 nan 4.420 nan 0.000 0.267 255 P C -1.027 176.515 177.300 0.403 0.000 1.200 255 P CA 0.457 63.705 63.100 0.246 0.000 0.772 255 P CB 0.357 32.135 31.700 0.130 0.000 0.855 256 F N 3.144 123.126 119.950 0.054 0.000 2.574 256 F HA 0.477 5.014 4.527 0.017 0.000 0.313 256 F C -2.319 173.416 175.800 -0.108 0.000 1.130 256 F CA -2.375 55.577 58.000 -0.081 0.000 0.936 256 F CB 0.753 39.473 39.000 -0.467 0.000 1.219 256 F HN 0.225 nan 8.300 nan 0.000 0.445 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.444 63.100 -1.093 0.000 0.800 257 P CB 0.000 31.336 31.700 -0.606 0.000 0.726