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 2tbs_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYEcKAY SQAHQVSLNX XSGYHFcGGS LVNENWVVSA AHcYKSRVEV DATA SEQUENCE RLXGEHNIKV TEGSEQFISS SRVIRHPNYS SYNIDNDIML IKLSKPATLN DATA SEQUENCE TYVQPVALPT XScAPXAGTM cTVSGWGNTM XSSTADSDKL QcLNIPILSY DATA SEQUENCE SDcNDSYPGM ITNAMFcAGL EGGDScQGDS GGPVVcNGEX XXXLQGVVSW DATA SEQUENCE GYXGcAPGNP GVYAKVcIFS DWLTSTMASY XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXYX XXKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXE 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 0.000 176.117 176.117 0.000 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 16 I CB 0.000 37.952 38.000 -0.079 0.000 1.214 17 V N 4.126 124.054 119.914 0.024 0.000 2.427 17 V HA 0.713 4.832 4.120 -0.001 0.000 0.286 17 V C 1.170 177.278 176.094 0.023 0.000 1.034 17 V CA 0.472 62.788 62.300 0.027 0.000 0.893 17 V CB 1.301 33.148 31.823 0.040 0.000 0.982 17 V HN 1.136 nan 8.190 nan 0.000 0.452 18 G N 3.524 112.333 108.800 0.016 0.000 2.153 18 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.252 18 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.252 18 G C 0.529 175.447 174.900 0.031 0.000 0.994 18 G CA 0.241 45.349 45.100 0.013 0.000 0.698 18 G HN 1.287 nan 8.290 nan 0.000 0.521 19 G N -0.610 108.199 108.800 0.016 0.000 2.531 19 G HA2 0.803 4.762 3.960 -0.001 0.000 0.253 19 G HA3 0.803 4.762 3.960 -0.001 0.000 0.253 19 G C -0.268 174.675 174.900 0.071 0.000 1.439 19 G CA -0.269 44.826 45.100 -0.007 0.000 1.056 19 G HN 1.446 nan 8.290 nan 0.000 0.555 20 Y N -2.845 117.449 120.300 -0.010 0.000 2.597 20 Y HA 0.642 5.192 4.550 -0.001 0.000 0.340 20 Y C -0.430 175.464 175.900 -0.012 0.000 1.097 20 Y CA -1.512 56.583 58.100 -0.007 0.000 1.037 20 Y CB 1.188 39.646 38.460 -0.003 0.000 1.305 20 Y HN 0.556 nan 8.280 nan 0.000 0.463 21 E N 2.103 122.373 120.200 0.118 0.000 2.299 21 E HA 0.255 4.604 4.350 -0.001 0.000 0.272 21 E C -0.696 175.982 176.600 0.131 0.000 1.043 21 E CA -0.415 56.025 56.400 0.065 0.000 0.895 21 E CB 0.402 30.174 29.700 0.119 0.000 1.011 21 E HN 0.781 nan 8.360 nan 0.000 0.432 22 c N 4.664 123.275 118.600 0.019 0.000 2.703 22 c HA 0.049 4.618 4.570 -0.001 0.000 0.411 22 c C 0.556 174.689 174.090 0.072 0.000 1.290 22 c CA -0.444 55.919 56.329 0.056 0.000 2.054 22 c CB -0.285 42.209 42.510 -0.026 0.000 2.732 22 c HN 0.696 nan 8.230 nan 0.000 0.650 23 K N 1.958 122.387 120.400 0.049 0.000 2.451 23 K HA 0.353 4.672 4.320 -0.001 0.000 0.280 23 K C 0.470 176.951 176.600 -0.199 0.000 1.020 23 K CA 0.353 56.613 56.287 -0.045 0.000 1.008 23 K CB 0.151 32.651 32.500 -0.000 0.000 0.917 23 K HN 0.818 nan 8.250 nan 0.000 0.478 24 A N 3.772 126.305 122.820 -0.479 0.000 2.567 24 A HA 0.035 4.355 4.320 -0.001 0.000 0.240 24 A C -0.305 177.031 177.584 -0.414 0.000 1.053 24 A CA 0.301 51.812 52.037 -0.878 0.000 0.755 24 A CB -0.675 17.743 19.000 -0.970 0.000 0.978 24 A HN 0.826 nan 8.150 nan 0.000 0.507 25 Y N 0.303 120.606 120.300 0.005 0.000 4.881 25 Y HA -0.317 4.232 4.550 -0.001 0.000 0.241 25 Y C 2.026 177.952 175.900 0.043 0.000 0.985 25 Y CA 1.220 59.368 58.100 0.080 0.000 1.976 25 Y CB -2.561 35.996 38.460 0.161 0.000 1.528 25 Y HN 1.003 nan 8.280 nan 0.000 0.581 26 S N -0.817 114.933 115.700 0.082 0.000 2.474 26 S HA -0.078 4.391 4.470 -0.001 0.000 0.235 26 S C 0.857 175.501 174.600 0.073 0.000 0.997 26 S CA 1.090 59.337 58.200 0.079 0.000 0.949 26 S CB 0.067 63.302 63.200 0.058 0.000 0.766 26 S HN 0.457 nan 8.310 nan 0.000 0.517 27 Q N 0.700 120.504 119.800 0.007 0.000 2.815 27 Q HA 0.569 4.908 4.340 -0.001 0.000 0.329 27 Q C 0.646 176.477 176.000 -0.280 0.000 1.037 27 Q CA 0.198 55.916 55.803 -0.141 0.000 1.002 27 Q CB 0.647 29.247 28.738 -0.230 0.000 1.274 27 Q HN 0.479 nan 8.270 nan 0.000 0.452 28 A N 1.269 124.072 122.820 -0.030 0.000 2.125 28 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 28 A C 1.587 179.188 177.584 0.027 0.000 1.156 28 A CA 1.347 53.427 52.037 0.072 0.000 0.671 28 A CB -0.606 18.482 19.000 0.146 0.000 0.794 28 A HN 0.637 nan 8.150 nan 0.000 0.459 29 H N -1.528 117.610 119.070 0.114 0.000 2.535 29 H HA 0.097 4.652 4.556 -0.002 0.000 0.273 29 H C 0.933 176.329 175.328 0.114 0.000 0.983 29 H CA 0.708 56.819 56.048 0.105 0.000 1.238 29 H CB -0.567 29.244 29.762 0.082 0.000 1.412 29 H HN 0.522 nan 8.280 nan 0.000 0.562 30 Q N 2.657 122.206 119.800 -0.419 0.000 2.274 30 Q HA 0.262 4.601 4.340 -0.001 0.000 0.280 30 Q C -0.248 175.826 176.000 0.123 0.000 1.047 30 Q CA -0.144 55.579 55.803 -0.133 0.000 0.907 30 Q CB 0.821 29.397 28.738 -0.271 0.000 1.171 30 Q HN 0.339 nan 8.270 nan 0.000 0.381 31 V N 0.799 120.833 119.914 0.201 0.000 3.074 31 V HA 0.820 4.939 4.120 -0.001 0.000 0.314 31 V C -0.711 175.578 176.094 0.324 0.000 1.117 31 V CA -0.718 61.722 62.300 0.233 0.000 1.014 31 V CB 2.086 33.987 31.823 0.130 0.000 1.057 31 V HN 0.721 nan 8.190 nan 0.000 0.438 32 S N 2.676 118.479 115.700 0.172 0.000 2.437 32 S HA 0.690 5.160 4.470 -0.001 0.000 0.305 32 S C -0.643 173.889 174.600 -0.114 0.000 1.109 32 S CA -0.728 57.520 58.200 0.081 0.000 1.099 32 S CB 0.460 63.501 63.200 -0.266 0.000 1.004 32 S HN 0.773 nan 8.310 nan 0.000 0.475 33 L N 5.379 126.414 121.223 -0.314 0.000 2.276 33 L HA 0.519 4.858 4.340 -0.001 0.000 0.286 33 L C 0.618 177.161 176.870 -0.545 0.000 1.061 33 L CA -0.627 53.900 54.840 -0.522 0.000 0.807 33 L CB 0.857 42.401 42.059 -0.858 0.000 1.177 33 L HN 0.671 nan 8.230 nan 0.000 0.429 38 G N 0.516 109.182 108.800 -0.223 0.000 2.184 38 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.206 38 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.206 38 G C -0.244 174.721 174.900 0.108 0.000 0.995 38 G CA 0.531 45.621 45.100 -0.017 0.000 0.651 38 G HN 1.989 nan 8.290 nan 0.000 0.511 39 Y N -2.256 118.036 120.300 -0.013 0.000 2.662 39 Y HA 0.688 5.237 4.550 -0.001 0.000 0.334 39 Y C -0.527 175.412 175.900 0.065 0.000 1.185 39 Y CA -1.556 56.550 58.100 0.011 0.000 1.074 39 Y CB 0.086 38.560 38.460 0.022 0.000 1.330 39 Y HN 0.454 nan 8.280 nan 0.000 0.458 40 H N 2.646 121.710 119.070 -0.010 0.000 2.929 40 H HA 0.323 4.878 4.556 -0.002 0.000 0.317 40 H C -0.060 175.341 175.328 0.122 0.000 1.031 40 H CA 0.506 56.507 56.048 -0.078 0.000 1.466 40 H CB 0.522 30.203 29.762 -0.134 0.000 1.482 40 H HN 0.668 nan 8.280 nan 0.000 0.561 41 F N 1.211 120.705 119.950 -0.760 0.000 2.831 41 F HA 0.451 4.977 4.527 -0.002 0.000 0.334 41 F C -0.606 174.925 175.800 -0.448 0.000 1.071 41 F CA -0.714 57.046 58.000 -0.400 0.000 1.172 41 F CB -0.022 38.854 39.000 -0.207 0.000 1.054 41 F HN 0.484 nan 8.300 nan 0.000 0.572 42 c N 0.314 118.177 118.600 -1.229 0.000 3.292 42 c HA 0.729 5.298 4.570 -0.001 0.000 0.338 42 c C 0.609 174.484 174.090 -0.358 0.000 1.323 42 c CA -0.590 55.377 56.329 -0.604 0.000 1.232 42 c CB 1.134 43.305 42.510 -0.565 0.000 1.517 42 c HN 0.702 nan 8.230 nan 0.000 0.470 43 G N -0.276 108.503 108.800 -0.034 0.000 2.642 43 G HA2 0.858 4.817 3.960 -0.001 0.000 0.291 43 G HA3 0.858 4.817 3.960 -0.001 0.000 0.291 43 G C -0.258 174.651 174.900 0.015 0.000 1.345 43 G CA 0.131 45.302 45.100 0.118 0.000 1.043 43 G HN 1.602 nan 8.290 nan 0.000 0.528 44 G N -2.057 106.793 108.800 0.083 0.000 2.451 44 G HA2 0.498 4.458 3.960 -0.001 0.000 0.292 44 G HA3 0.498 4.458 3.960 -0.001 0.000 0.292 44 G C -1.451 173.531 174.900 0.137 0.000 1.427 44 G CA -0.274 44.873 45.100 0.078 0.000 0.792 44 G HN 0.891 nan 8.290 nan 0.000 0.498 45 S N -0.587 115.202 115.700 0.150 0.000 2.532 45 S HA 0.537 5.007 4.470 -0.001 0.000 0.299 45 S C -0.632 174.080 174.600 0.186 0.000 1.105 45 S CA -0.502 57.823 58.200 0.209 0.000 1.018 45 S CB 1.665 64.990 63.200 0.208 0.000 1.021 45 S HN 0.778 nan 8.310 nan 0.000 0.483 46 L N 4.330 125.677 121.223 0.207 0.000 2.410 46 L HA 0.332 4.671 4.340 -0.001 0.000 0.273 46 L C 0.621 177.591 176.870 0.168 0.000 1.144 46 L CA 0.665 55.611 54.840 0.177 0.000 0.863 46 L CB 0.785 42.944 42.059 0.167 0.000 1.140 46 L HN 0.581 nan 8.230 nan 0.000 0.463 47 V N 4.248 124.259 119.914 0.160 0.000 3.621 47 V HA 0.263 4.382 4.120 -0.001 0.000 0.263 47 V C -0.140 176.026 176.094 0.120 0.000 1.272 47 V CA 0.853 63.228 62.300 0.125 0.000 1.080 47 V CB -0.372 31.525 31.823 0.123 0.000 0.816 47 V HN 1.052 nan 8.190 nan 0.000 0.451 48 N N -2.449 116.342 118.700 0.152 0.000 3.339 48 N HA 0.112 4.851 4.740 -0.001 0.000 0.275 48 N C 0.192 175.785 175.510 0.139 0.000 1.514 48 N CA -0.504 52.630 53.050 0.139 0.000 0.879 48 N CB 0.484 39.060 38.487 0.148 0.000 1.557 48 N HN -0.185 nan 8.380 nan 0.000 0.524 49 E N -1.005 119.261 120.200 0.110 0.000 2.204 49 E HA -0.016 4.333 4.350 -0.001 0.000 0.195 49 E C 0.167 176.794 176.600 0.045 0.000 0.990 49 E CA 1.021 57.464 56.400 0.071 0.000 0.821 49 E CB -0.135 29.593 29.700 0.047 0.000 0.750 49 E HN 0.405 nan 8.360 nan 0.000 0.477 50 N N -1.194 117.542 118.700 0.059 0.000 2.220 50 N HA 0.031 4.771 4.740 -0.001 0.000 0.195 50 N C -0.655 174.667 175.510 -0.313 0.000 1.123 50 N CA 0.270 53.242 53.050 -0.132 0.000 0.874 50 N CB 0.582 38.963 38.487 -0.177 0.000 0.995 50 N HN 0.043 nan 8.380 nan 0.000 0.498 51 W N 0.367 121.674 121.300 0.011 0.000 2.936 51 W HA 0.556 5.216 4.660 -0.001 0.000 0.338 51 W C -0.663 175.873 176.519 0.028 0.000 1.121 51 W CA -0.601 56.750 57.345 0.011 0.000 1.209 51 W CB 1.324 30.781 29.460 -0.006 0.000 1.420 51 W HN -0.445 nan 8.180 nan 0.000 0.516 52 V N 2.859 122.950 119.914 0.295 0.000 2.656 52 V HA 0.542 4.661 4.120 -0.001 0.000 0.307 52 V C -0.662 175.554 176.094 0.203 0.000 1.051 52 V CA -1.119 61.299 62.300 0.197 0.000 0.893 52 V CB 1.870 33.764 31.823 0.119 0.000 0.999 52 V HN 0.303 nan 8.190 nan 0.000 0.426 53 V N 3.446 123.457 119.914 0.163 0.000 2.472 53 V HA 0.754 4.873 4.120 -0.001 0.000 0.290 53 V C 0.201 176.360 176.094 0.108 0.000 1.037 53 V CA 0.235 62.622 62.300 0.145 0.000 0.908 53 V CB 1.667 33.570 31.823 0.134 0.000 0.985 53 V HN 0.983 nan 8.190 nan 0.000 0.454 54 S N 2.741 118.494 115.700 0.089 0.000 2.880 54 S HA 0.858 5.327 4.470 -0.001 0.000 0.308 54 S C -0.783 173.816 174.600 -0.002 0.000 1.195 54 S CA 0.072 58.291 58.200 0.032 0.000 0.866 54 S CB 1.664 64.861 63.200 -0.005 0.000 1.254 54 S HN 1.097 nan 8.310 nan 0.000 0.571 55 A N 0.709 123.484 122.820 -0.075 0.000 2.290 55 A HA 0.734 5.053 4.320 -0.001 0.000 0.310 55 A C 1.103 178.566 177.584 -0.202 0.000 1.202 55 A CA 0.147 52.101 52.037 -0.137 0.000 0.837 55 A CB 0.479 19.346 19.000 -0.222 0.000 1.139 55 A HN 1.322 nan 8.150 nan 0.000 0.509 56 A N 1.512 124.172 122.820 -0.266 0.000 2.024 56 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 56 A C 1.717 179.031 177.584 -0.449 0.000 1.164 56 A CA 1.776 53.528 52.037 -0.475 0.000 0.643 56 A CB -0.942 17.452 19.000 -1.009 0.000 0.806 56 A HN 1.080 nan 8.150 nan 0.000 0.451 57 H N -2.472 116.437 119.070 -0.268 0.000 2.559 57 H HA 0.025 4.580 4.556 -0.001 0.000 0.273 57 H C 1.159 176.545 175.328 0.096 0.000 1.000 57 H CA 1.126 57.174 56.048 0.001 0.000 1.195 57 H CB -0.541 29.312 29.762 0.153 0.000 1.368 57 H HN 0.402 nan 8.280 nan 0.000 0.592 58 c N 0.991 119.486 118.600 -0.175 0.000 2.791 58 c HA 0.094 4.663 4.570 -0.001 0.000 0.270 58 c C 0.753 174.959 174.090 0.194 0.000 1.257 58 c CA -0.749 55.602 56.329 0.037 0.000 1.699 58 c CB -2.137 40.323 42.510 -0.083 0.000 1.904 58 c HN 0.558 nan 8.230 nan 0.000 0.603 59 Y N 3.276 123.585 120.300 0.015 0.000 2.904 59 Y HA 0.152 4.701 4.550 -0.001 0.000 0.336 59 Y C 0.302 176.220 175.900 0.030 0.000 1.263 59 Y CA 1.010 59.123 58.100 0.023 0.000 1.547 59 Y CB 0.120 38.569 38.460 -0.018 0.000 1.272 59 Y HN 0.279 nan 8.280 nan 0.000 0.596 60 K N 3.290 123.100 120.400 -0.983 0.000 2.543 60 K HA 0.170 4.489 4.320 -0.001 0.000 0.255 60 K C 0.482 176.500 176.600 -0.971 0.000 0.934 60 K CA -0.075 55.752 56.287 -0.768 0.000 0.810 60 K CB 1.968 34.223 32.500 -0.408 0.000 1.315 60 K HN 0.632 nan 8.250 nan 0.000 0.433 61 S N 1.547 116.871 115.700 -0.628 0.000 2.419 61 S HA -0.155 4.314 4.470 -0.001 0.000 0.235 61 S C 0.781 175.270 174.600 -0.186 0.000 1.019 61 S CA 0.779 58.804 58.200 -0.292 0.000 0.982 61 S CB 0.000 63.174 63.200 -0.043 0.000 0.789 61 S HN 0.621 nan 8.310 nan 0.000 0.490 62 R N -0.564 119.823 120.500 -0.188 0.000 2.604 62 R HA 0.678 5.017 4.340 -0.001 0.000 0.281 62 R C -2.184 174.048 176.300 -0.113 0.000 1.020 62 R CA -0.513 55.517 56.100 -0.116 0.000 0.899 62 R CB 2.289 32.544 30.300 -0.075 0.000 1.205 62 R HN 0.140 nan 8.270 nan 0.000 0.450 63 V N 2.400 122.269 119.914 -0.075 0.000 3.087 63 V HA 0.402 4.522 4.120 -0.001 0.000 0.306 63 V C -1.370 174.691 176.094 -0.054 0.000 1.187 63 V CA -0.689 61.587 62.300 -0.039 0.000 0.999 63 V CB 2.265 34.103 31.823 0.024 0.000 1.049 63 V HN 0.919 nan 8.190 nan 0.000 0.431 64 E N 3.400 123.558 120.200 -0.070 0.000 2.146 64 E HA 0.572 4.922 4.350 -0.001 0.000 0.282 64 E C -1.336 175.196 176.600 -0.114 0.000 0.989 64 E CA -0.498 55.846 56.400 -0.093 0.000 0.799 64 E CB 1.747 31.364 29.700 -0.137 0.000 1.088 64 E HN 0.576 nan 8.360 nan 0.000 0.397 65 V N 5.809 125.681 119.914 -0.071 0.000 2.432 65 V HA 0.318 4.437 4.120 -0.001 0.000 0.275 65 V C 0.167 176.241 176.094 -0.034 0.000 1.043 65 V CA -0.398 61.868 62.300 -0.056 0.000 0.925 65 V CB 1.043 32.856 31.823 -0.016 0.000 0.985 65 V HN 0.675 nan 8.190 nan 0.000 0.466 66 R N 5.173 125.636 120.500 -0.062 0.000 2.288 66 R HA 0.640 4.979 4.340 -0.001 0.000 0.326 66 R C -1.191 175.169 176.300 0.100 0.000 0.959 66 R CA -0.591 55.511 56.100 0.003 0.000 0.834 66 R CB 1.251 31.392 30.300 -0.266 0.000 1.157 66 R HN 0.511 nan 8.270 nan 0.000 0.470 70 E N -0.029 120.370 120.200 0.332 0.000 2.277 70 E HA 0.455 4.804 4.350 -0.001 0.000 0.274 70 E C 0.343 177.163 176.600 0.367 0.000 1.022 70 E CA -0.436 56.137 56.400 0.287 0.000 0.853 70 E CB 2.321 32.083 29.700 0.103 0.000 1.086 70 E HN 0.343 nan 8.360 nan 0.000 0.397 71 H N 1.606 120.753 119.070 0.128 0.000 2.162 71 H HA 0.132 4.687 4.556 -0.002 0.000 0.228 71 H C -0.018 175.434 175.328 0.206 0.000 0.941 71 H CA 0.207 56.274 56.048 0.031 0.000 1.213 71 H CB 0.485 30.090 29.762 -0.261 0.000 1.318 71 H HN 0.297 nan 8.280 nan 0.000 0.496 72 N N 1.646 120.370 118.700 0.041 0.000 2.439 72 N HA 0.065 4.804 4.740 -0.001 0.000 0.249 72 N C 0.968 176.416 175.510 -0.103 0.000 1.003 72 N CA -0.065 52.958 53.050 -0.046 0.000 0.942 72 N CB 0.512 39.001 38.487 0.002 0.000 1.115 72 N HN 0.609 nan 8.380 nan 0.000 0.505 73 I N 0.290 120.685 120.570 -0.291 0.000 3.176 73 I HA 0.059 4.228 4.170 -0.001 0.000 0.275 73 I C 1.002 176.995 176.117 -0.206 0.000 1.298 73 I CA 0.689 61.740 61.300 -0.416 0.000 1.445 73 I CB 0.041 37.525 38.000 -0.859 0.000 1.075 73 I HN 0.073 nan 8.210 nan 0.000 0.482 74 K N 1.179 121.505 120.400 -0.124 0.000 2.358 74 K HA 0.417 4.736 4.320 -0.001 0.000 0.200 74 K C -0.256 176.332 176.600 -0.019 0.000 1.030 74 K CA 0.088 56.339 56.287 -0.059 0.000 1.097 74 K CB 1.365 33.837 32.500 -0.047 0.000 0.862 74 K HN 0.170 nan 8.250 nan 0.000 0.534 75 V N 1.194 121.103 119.914 -0.009 0.000 2.656 75 V HA 0.237 4.356 4.120 -0.001 0.000 0.307 75 V C -0.194 175.916 176.094 0.026 0.000 1.051 75 V CA -0.809 61.498 62.300 0.013 0.000 0.893 75 V CB 2.142 33.977 31.823 0.020 0.000 0.999 75 V HN -0.010 nan 8.190 nan 0.000 0.426 76 T N 3.701 118.268 114.554 0.022 0.000 2.749 76 T HA 0.256 4.605 4.350 -0.001 0.000 0.295 76 T C 0.753 175.456 174.700 0.005 0.000 0.936 76 T CA -0.119 61.988 62.100 0.011 0.000 1.060 76 T CB 0.862 69.726 68.868 -0.008 0.000 0.904 76 T HN 0.811 nan 8.240 nan 0.000 0.500 77 E N 1.495 121.696 120.200 0.001 0.000 2.447 77 E HA 0.303 4.652 4.350 -0.001 0.000 0.204 77 E C 1.690 178.256 176.600 -0.057 0.000 0.977 77 E CA 0.140 56.544 56.400 0.006 0.000 0.950 77 E CB 0.531 30.275 29.700 0.073 0.000 0.975 77 E HN 0.900 nan 8.360 nan 0.000 0.496 78 G N 1.213 109.952 108.800 -0.103 0.000 2.213 78 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.226 78 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.226 78 G C 1.219 175.968 174.900 -0.252 0.000 0.992 78 G CA 0.561 45.575 45.100 -0.143 0.000 0.632 78 G HN 0.355 nan 8.290 nan 0.000 0.511 79 S N 0.015 115.492 115.700 -0.372 0.000 2.548 79 S HA 0.398 4.867 4.470 -0.001 0.000 0.215 79 S C 0.610 175.064 174.600 -0.244 0.000 0.976 79 S CA 0.793 58.605 58.200 -0.647 0.000 0.908 79 S CB 0.468 63.003 63.200 -1.109 0.000 0.781 79 S HN 0.538 nan 8.310 nan 0.000 0.519 80 E N 1.904 122.022 120.200 -0.137 0.000 2.374 80 E HA 0.458 4.807 4.350 -0.001 0.000 0.260 80 E C -0.386 176.152 176.600 -0.104 0.000 1.101 80 E CA 0.056 56.427 56.400 -0.048 0.000 0.907 80 E CB 0.329 29.991 29.700 -0.063 0.000 1.014 80 E HN 0.429 nan 8.360 nan 0.000 0.427 81 Q N 1.231 121.043 119.800 0.021 0.000 2.274 81 Q HA 0.412 4.751 4.340 -0.001 0.000 0.268 81 Q C -1.321 174.835 176.000 0.260 0.000 1.015 81 Q CA -0.588 55.235 55.803 0.033 0.000 0.775 81 Q CB 1.393 30.166 28.738 0.058 0.000 1.256 81 Q HN 0.342 nan 8.270 nan 0.000 0.442 82 F N 3.335 123.273 119.950 -0.021 0.000 2.375 82 F HA 0.561 5.087 4.527 -0.001 0.000 0.361 82 F C -0.133 175.649 175.800 -0.030 0.000 1.117 82 F CA -1.296 56.686 58.000 -0.030 0.000 1.037 82 F CB 0.675 39.653 39.000 -0.036 0.000 1.192 82 F HN 0.354 nan 8.300 nan 0.000 0.452 83 I N 2.463 123.117 120.570 0.140 0.000 2.498 83 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 83 I C -0.048 176.075 176.117 0.010 0.000 1.032 83 I CA -0.844 60.489 61.300 0.055 0.000 1.073 83 I CB 2.329 40.345 38.000 0.026 0.000 1.251 83 I HN 0.480 nan 8.210 nan 0.000 0.426 84 S N 3.329 119.026 115.700 -0.006 0.000 2.601 84 S HA 0.406 4.876 4.470 -0.001 0.000 0.271 84 S C 0.199 174.768 174.600 -0.052 0.000 1.305 84 S CA -0.780 57.402 58.200 -0.030 0.000 1.022 84 S CB 1.394 64.578 63.200 -0.027 0.000 0.940 84 S HN 0.698 nan 8.310 nan 0.000 0.525 85 S N 1.083 116.747 115.700 -0.060 0.000 2.580 85 S HA 0.326 4.795 4.470 -0.001 0.000 0.274 85 S C 0.912 175.463 174.600 -0.081 0.000 1.329 85 S CA -0.169 57.985 58.200 -0.077 0.000 1.036 85 S CB 0.941 64.104 63.200 -0.062 0.000 0.919 85 S HN 0.995 nan 8.310 nan 0.000 0.515 86 S N 2.435 118.068 115.700 -0.112 0.000 2.499 86 S HA 0.355 4.824 4.470 -0.001 0.000 0.225 86 S C 0.521 175.078 174.600 -0.070 0.000 1.050 86 S CA -0.505 57.636 58.200 -0.099 0.000 0.928 86 S CB -0.165 62.956 63.200 -0.133 0.000 0.803 86 S HN 0.778 nan 8.310 nan 0.000 0.506 87 R N 0.115 120.569 120.500 -0.077 0.000 2.626 87 R HA 0.682 5.021 4.340 -0.001 0.000 0.274 87 R C -2.156 174.172 176.300 0.047 0.000 1.031 87 R CA -0.507 55.591 56.100 -0.002 0.000 0.898 87 R CB 2.621 32.927 30.300 0.010 0.000 1.222 87 R HN 0.075 nan 8.270 nan 0.000 0.455 88 V N 4.331 124.323 119.914 0.130 0.000 2.482 88 V HA 0.484 4.603 4.120 -0.001 0.000 0.295 88 V C -0.665 175.613 176.094 0.307 0.000 1.026 88 V CA -0.614 61.807 62.300 0.201 0.000 0.856 88 V CB 1.685 33.581 31.823 0.123 0.000 1.001 88 V HN 0.583 nan 8.190 nan 0.000 0.424 89 I N 4.720 125.477 120.570 0.311 0.000 2.382 89 I HA 0.510 4.679 4.170 -0.001 0.000 0.285 89 I C 0.365 176.689 176.117 0.346 0.000 1.007 89 I CA -0.431 61.063 61.300 0.322 0.000 1.142 89 I CB 1.402 39.601 38.000 0.332 0.000 1.289 89 I HN 0.444 nan 8.210 nan 0.000 0.453 90 R N 3.681 124.307 120.500 0.210 0.000 2.490 90 R HA 0.192 4.531 4.340 -0.001 0.000 0.280 90 R C 0.372 176.713 176.300 0.069 0.000 1.077 90 R CA -0.655 55.492 56.100 0.078 0.000 1.065 90 R CB 0.447 30.688 30.300 -0.099 0.000 1.003 90 R HN 0.522 nan 8.270 nan 0.000 0.470 91 H N 5.049 123.965 119.070 -0.257 0.000 3.115 91 H HA -0.035 4.520 4.556 -0.001 0.000 0.324 91 H C -1.514 173.626 175.328 -0.314 0.000 1.007 91 H CA -0.877 54.731 56.048 -0.733 0.000 1.385 91 H CB 1.144 30.414 29.762 -0.820 0.000 1.351 91 H HN 0.424 nan 8.280 nan 0.000 0.592 92 P HA -0.090 nan 4.420 nan 0.000 0.223 92 P C 0.037 177.355 177.300 0.030 0.000 1.144 92 P CA 1.395 64.395 63.100 -0.167 0.000 0.783 92 P CB 0.208 31.801 31.700 -0.179 0.000 0.771 93 N N -2.195 116.667 118.700 0.271 0.000 2.234 93 N HA 0.034 4.773 4.740 -0.001 0.000 0.227 93 N C -0.200 175.402 175.510 0.154 0.000 1.151 93 N CA -0.567 52.608 53.050 0.208 0.000 0.865 93 N CB -0.126 38.485 38.487 0.208 0.000 1.066 93 N HN 0.057 nan 8.380 nan 0.000 0.515 94 Y N 2.144 122.475 120.300 0.052 0.000 2.610 94 Y HA 0.095 4.644 4.550 -0.001 0.000 0.332 94 Y C 0.030 175.924 175.900 -0.009 0.000 1.201 94 Y CA -0.269 57.822 58.100 -0.016 0.000 1.465 94 Y CB 0.643 39.089 38.460 -0.023 0.000 1.283 94 Y HN -0.173 nan 8.280 nan 0.000 0.563 95 S N 4.088 119.349 115.700 -0.731 0.000 2.640 95 S HA 0.298 4.767 4.470 -0.001 0.000 0.320 95 S C 0.557 174.641 174.600 -0.859 0.000 1.097 95 S CA -0.163 57.675 58.200 -0.603 0.000 1.092 95 S CB 0.339 63.373 63.200 -0.276 0.000 0.988 95 S HN 0.873 nan 8.310 nan 0.000 0.470 96 S N 5.184 120.452 115.700 -0.720 0.000 2.453 96 S HA -0.111 4.359 4.470 -0.001 0.000 0.231 96 S C 1.638 176.151 174.600 -0.145 0.000 1.005 96 S CA 0.279 58.223 58.200 -0.428 0.000 0.949 96 S CB -0.608 62.528 63.200 -0.107 0.000 0.774 96 S HN 0.829 nan 8.310 nan 0.000 0.510 97 Y N 4.862 125.006 120.300 -0.259 0.000 2.053 97 Y HA -0.210 4.339 4.550 -0.002 0.000 0.277 97 Y C 1.692 177.449 175.900 -0.238 0.000 1.159 97 Y CA 1.986 59.967 58.100 -0.199 0.000 1.125 97 Y CB -1.171 37.194 38.460 -0.159 0.000 0.969 97 Y HN 0.683 nan 8.280 nan 0.000 0.492 98 N N -0.137 118.414 118.700 -0.249 0.000 2.203 98 N HA 0.153 4.892 4.740 -0.001 0.000 0.207 98 N C 0.022 175.288 175.510 -0.407 0.000 1.130 98 N CA 0.581 53.366 53.050 -0.441 0.000 0.861 98 N CB -0.115 38.066 38.487 -0.511 0.000 1.005 98 N HN 0.365 nan 8.380 nan 0.000 0.507 99 I N -0.199 120.177 120.570 -0.323 0.000 6.532 99 I HA -0.292 3.878 4.170 -0.001 0.000 0.126 99 I C -0.818 175.264 176.117 -0.058 0.000 1.811 99 I CA 0.440 61.620 61.300 -0.201 0.000 2.115 99 I CB -1.953 35.825 38.000 -0.370 0.000 3.474 99 I HN 0.321 nan 8.210 nan 0.000 0.192 100 D N 2.265 122.598 120.400 -0.111 0.000 2.210 100 D HA 0.317 4.956 4.640 -0.001 0.000 0.249 100 D C 0.696 177.041 176.300 0.074 0.000 1.062 100 D CA 0.058 54.054 54.000 -0.006 0.000 0.891 100 D CB 0.609 41.370 40.800 -0.066 0.000 1.186 100 D HN 0.256 nan 8.370 nan 0.000 0.432 101 N N 2.430 121.196 118.700 0.110 0.000 2.746 101 N HA -0.215 4.524 4.740 -0.001 0.000 0.250 101 N C -1.046 174.473 175.510 0.014 0.000 1.055 101 N CA 0.413 53.459 53.050 -0.006 0.000 0.699 101 N CB -1.053 37.320 38.487 -0.190 0.000 0.919 101 N HN 0.496 nan 8.380 nan 0.000 0.548 102 D N 1.097 121.555 120.400 0.098 0.000 2.688 102 D HA 0.402 5.041 4.640 -0.001 0.000 0.228 102 D C 0.019 176.267 176.300 -0.086 0.000 1.116 102 D CA 0.095 54.165 54.000 0.117 0.000 1.023 102 D CB -0.218 40.752 40.800 0.282 0.000 1.100 102 D HN 0.505 nan 8.370 nan 0.000 0.487 103 I N 1.536 121.969 120.570 -0.229 0.000 2.752 103 I HA 0.408 4.577 4.170 -0.001 0.000 0.295 103 I C -1.585 174.476 176.117 -0.092 0.000 1.219 103 I CA -0.834 60.340 61.300 -0.210 0.000 1.030 103 I CB 1.856 39.587 38.000 -0.449 0.000 1.259 103 I HN 0.070 nan 8.210 nan 0.000 0.423 104 M N 7.125 126.758 119.600 0.056 0.000 2.575 104 M HA 0.555 5.034 4.480 -0.001 0.000 0.284 104 M C -2.247 174.216 176.300 0.270 0.000 1.253 104 M CA -0.682 54.734 55.300 0.193 0.000 0.861 104 M CB 2.446 35.106 32.600 0.101 0.000 1.733 104 M HN 0.492 nan 8.290 nan 0.000 0.462 105 L N 3.922 125.351 121.223 0.344 0.000 2.322 105 L HA 0.603 4.942 4.340 -0.001 0.000 0.281 105 L C -1.248 175.826 176.870 0.340 0.000 1.014 105 L CA -0.661 54.369 54.840 0.316 0.000 0.815 105 L CB 2.075 44.249 42.059 0.192 0.000 1.247 105 L HN 0.654 nan 8.230 nan 0.000 0.421 106 I N 3.703 124.461 120.570 0.314 0.000 2.382 106 I HA 0.286 4.455 4.170 -0.001 0.000 0.286 106 I C -0.160 175.968 176.117 0.019 0.000 1.002 106 I CA -0.493 60.902 61.300 0.158 0.000 1.135 106 I CB 1.645 39.691 38.000 0.077 0.000 1.288 106 I HN 0.464 nan 8.210 nan 0.000 0.448 107 K N 7.362 127.601 120.400 -0.269 0.000 2.276 107 K HA 0.470 4.789 4.320 -0.001 0.000 0.285 107 K C -0.647 175.694 176.600 -0.431 0.000 1.062 107 K CA -0.534 55.261 56.287 -0.820 0.000 0.918 107 K CB 0.782 32.621 32.500 -1.101 0.000 1.055 107 K HN 0.575 nan 8.250 nan 0.000 0.477 108 L N 3.714 124.702 121.223 -0.391 0.000 2.426 108 L HA 0.006 4.345 4.340 -0.001 0.000 0.271 108 L C 1.747 178.494 176.870 -0.206 0.000 1.169 108 L CA -0.233 54.478 54.840 -0.215 0.000 0.836 108 L CB 1.281 43.250 42.059 -0.151 0.000 1.112 108 L HN 0.873 nan 8.230 nan 0.000 0.465 109 S N 1.680 117.301 115.700 -0.132 0.000 2.399 109 S HA -0.105 4.364 4.470 -0.001 0.000 0.231 109 S C 0.459 175.000 174.600 -0.098 0.000 1.022 109 S CA 0.611 58.745 58.200 -0.110 0.000 0.983 109 S CB -0.221 62.936 63.200 -0.072 0.000 0.803 109 S HN 0.745 nan 8.310 nan 0.000 0.480 110 K N 0.812 121.161 120.400 -0.084 0.000 2.469 110 K HA 0.579 4.898 4.320 -0.001 0.000 0.254 110 K C -3.510 173.052 176.600 -0.063 0.000 0.939 110 K CA -2.551 53.696 56.287 -0.066 0.000 0.812 110 K CB 1.505 33.981 32.500 -0.040 0.000 1.301 110 K HN -0.137 nan 8.250 nan 0.000 0.433 111 P HA -0.053 nan 4.420 nan 0.000 0.267 111 P C -0.491 176.803 177.300 -0.011 0.000 1.200 111 P CA -0.020 63.060 63.100 -0.033 0.000 0.772 111 P CB 0.663 32.352 31.700 -0.018 0.000 0.855 112 A N 2.821 125.645 122.820 0.006 0.000 2.332 112 A HA 0.398 4.717 4.320 -0.001 0.000 0.258 112 A C 0.292 177.893 177.584 0.028 0.000 1.087 112 A CA -0.070 51.983 52.037 0.027 0.000 0.802 112 A CB -0.217 18.812 19.000 0.049 0.000 1.042 112 A HN 0.492 nan 8.150 nan 0.000 0.489 113 T N 2.387 116.961 114.554 0.034 0.000 2.733 113 T HA 0.454 4.803 4.350 -0.001 0.000 0.294 113 T C -0.071 174.652 174.700 0.038 0.000 0.956 113 T CA 0.037 62.154 62.100 0.029 0.000 0.987 113 T CB -0.200 68.683 68.868 0.025 0.000 0.920 113 T HN 0.398 nan 8.240 nan 0.000 0.470 114 L N 5.469 126.709 121.223 0.029 0.000 2.331 114 L HA 0.509 4.848 4.340 -0.001 0.000 0.278 114 L C 0.539 177.409 176.870 -0.000 0.000 1.106 114 L CA -0.601 54.255 54.840 0.026 0.000 0.824 114 L CB 0.198 42.274 42.059 0.028 0.000 1.142 114 L HN 0.729 nan 8.230 nan 0.000 0.443 115 N N -0.635 118.053 118.700 -0.020 0.000 3.526 115 N HA 0.051 4.790 4.740 -0.001 0.000 0.328 115 N C 0.256 175.659 175.510 -0.178 0.000 1.601 115 N CA -0.441 52.552 53.050 -0.095 0.000 0.834 115 N CB 0.503 38.937 38.487 -0.088 0.000 1.983 115 N HN 0.208 nan 8.380 nan 0.000 0.579 116 T N -1.847 112.474 114.554 -0.388 0.000 3.007 116 T HA 0.011 4.360 4.350 -0.001 0.000 0.270 116 T C 0.174 174.561 174.700 -0.520 0.000 1.107 116 T CA 1.407 63.211 62.100 -0.494 0.000 1.118 116 T CB -0.430 68.040 68.868 -0.663 0.000 0.889 116 T HN 0.438 nan 8.240 nan 0.000 0.506 117 Y N -0.167 120.040 120.300 -0.154 0.000 2.507 117 Y HA 0.473 5.022 4.550 -0.002 0.000 0.263 117 Y C 0.588 176.503 175.900 0.025 0.000 1.093 117 Y CA -0.658 57.332 58.100 -0.182 0.000 1.285 117 Y CB 0.578 38.854 38.460 -0.307 0.000 1.115 117 Y HN -0.032 nan 8.280 nan 0.000 0.533 118 V N 2.198 122.197 119.914 0.141 0.000 2.482 118 V HA 0.466 4.585 4.120 -0.001 0.000 0.295 118 V C -0.902 175.250 176.094 0.096 0.000 1.026 118 V CA -0.768 61.616 62.300 0.139 0.000 0.856 118 V CB 1.690 33.598 31.823 0.141 0.000 1.001 118 V HN -0.010 nan 8.190 nan 0.000 0.424 119 Q N 4.882 124.752 119.800 0.117 0.000 2.309 119 Q HA 0.477 4.817 4.340 -0.001 0.000 0.273 119 Q C -2.883 173.206 176.000 0.149 0.000 1.040 119 Q CA -1.770 54.098 55.803 0.109 0.000 0.834 119 Q CB 3.371 32.165 28.738 0.094 0.000 1.345 119 Q HN 0.388 nan 8.270 nan 0.000 0.414 120 P HA 0.173 nan 4.420 nan 0.000 0.272 120 P C -0.526 176.842 177.300 0.113 0.000 1.230 120 P CA -0.394 62.785 63.100 0.131 0.000 0.788 120 P CB 0.826 32.587 31.700 0.101 0.000 0.949 121 V N 0.857 120.816 119.914 0.076 0.000 2.581 121 V HA 0.652 4.771 4.120 -0.001 0.000 0.303 121 V C -0.199 175.882 176.094 -0.021 0.000 1.041 121 V CA -1.004 61.266 62.300 -0.050 0.000 0.907 121 V CB 1.236 32.861 31.823 -0.330 0.000 0.994 121 V HN 0.775 nan 8.190 nan 0.000 0.442 122 A N 6.600 129.402 122.820 -0.029 0.000 2.425 122 A HA 0.546 4.865 4.320 -0.001 0.000 0.249 122 A C -0.039 177.541 177.584 -0.008 0.000 1.084 122 A CA -0.292 51.740 52.037 -0.009 0.000 0.781 122 A CB 0.025 19.019 19.000 -0.009 0.000 1.019 122 A HN 0.920 nan 8.150 nan 0.000 0.490 123 L N 3.198 124.426 121.223 0.009 0.000 2.464 123 L HA 0.274 4.613 4.340 -0.001 0.000 0.264 123 L C -1.676 175.203 176.870 0.014 0.000 1.199 123 L CA -1.557 53.297 54.840 0.022 0.000 0.818 123 L CB 0.530 42.608 42.059 0.031 0.000 1.102 123 L HN 0.541 nan 8.230 nan 0.000 0.473 124 P HA 0.117 nan 4.420 nan 0.000 0.276 124 P C -0.632 176.671 177.300 0.005 0.000 1.230 124 P CA -0.318 62.786 63.100 0.007 0.000 0.776 124 P CB 0.959 32.665 31.700 0.009 0.000 0.888 128 c N 2.835 121.398 118.600 -0.061 0.000 2.482 128 c HA 0.785 5.354 4.570 -0.001 0.000 0.378 128 c C 1.425 175.445 174.090 -0.118 0.000 1.284 128 c CA 0.033 56.306 56.329 -0.094 0.000 1.826 128 c CB -0.824 41.631 42.510 -0.091 0.000 2.473 128 c HN 1.079 nan 8.230 nan 0.000 0.562 129 A N 7.005 129.728 122.820 -0.162 0.000 2.440 129 A HA 0.559 4.878 4.320 -0.001 0.000 0.251 129 A C -1.215 176.263 177.584 -0.176 0.000 1.089 129 A CA -0.559 51.380 52.037 -0.162 0.000 0.779 129 A CB -0.136 18.750 19.000 -0.190 0.000 1.022 129 A HN 0.799 nan 8.150 nan 0.000 0.492 133 G N 0.685 109.452 108.800 -0.055 0.000 2.217 133 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.246 133 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.246 133 G C 0.484 175.354 174.900 -0.051 0.000 0.990 133 G CA 0.587 45.658 45.100 -0.048 0.000 0.627 133 G HN 1.756 nan 8.290 nan 0.000 0.522 134 T N 1.810 116.324 114.554 -0.067 0.000 2.888 134 T HA 0.444 4.793 4.350 -0.001 0.000 0.301 134 T C 0.437 175.102 174.700 -0.058 0.000 1.001 134 T CA 0.628 62.688 62.100 -0.066 0.000 1.147 134 T CB 1.270 70.082 68.868 -0.093 0.000 0.931 134 T HN 0.409 nan 8.240 nan 0.000 0.541 135 M N 4.182 123.761 119.600 -0.034 0.000 2.180 135 M HA 0.397 4.876 4.480 -0.001 0.000 0.358 135 M C -0.884 175.406 176.300 -0.015 0.000 1.233 135 M CA -0.122 55.168 55.300 -0.017 0.000 1.114 135 M CB -0.153 32.453 32.600 0.010 0.000 1.594 135 M HN 0.729 nan 8.290 nan 0.000 0.467 136 c N 1.482 120.073 118.600 -0.014 0.000 2.822 136 c HA 0.873 5.443 4.570 -0.001 0.000 0.341 136 c C -0.303 173.796 174.090 0.015 0.000 1.301 136 c CA -0.755 55.565 56.329 -0.014 0.000 1.706 136 c CB 2.360 44.845 42.510 -0.042 0.000 2.178 136 c HN 0.816 nan 8.230 nan 0.000 0.481 137 T N 0.894 115.455 114.554 0.011 0.000 2.824 137 T HA 0.597 4.946 4.350 -0.001 0.000 0.282 137 T C -0.908 173.793 174.700 0.001 0.000 0.993 137 T CA -0.274 61.843 62.100 0.027 0.000 0.967 137 T CB 1.553 70.454 68.868 0.054 0.000 0.960 137 T HN 0.604 nan 8.240 nan 0.000 0.441 138 V N 3.179 123.086 119.914 -0.012 0.000 2.769 138 V HA 0.930 5.049 4.120 -0.001 0.000 0.312 138 V C -0.855 175.200 176.094 -0.064 0.000 1.061 138 V CA -0.349 61.941 62.300 -0.017 0.000 0.931 138 V CB 2.077 33.903 31.823 0.005 0.000 1.010 138 V HN 1.130 nan 8.190 nan 0.000 0.433 139 S N 3.455 119.111 115.700 -0.073 0.000 2.579 139 S HA 1.021 5.490 4.470 -0.001 0.000 0.272 139 S C -0.467 173.995 174.600 -0.231 0.000 1.141 139 S CA -0.114 57.968 58.200 -0.196 0.000 0.843 139 S CB 1.729 64.787 63.200 -0.236 0.000 1.122 139 S HN 2.000 nan 8.310 nan 0.000 0.468 140 G N -0.249 108.314 108.800 -0.394 0.000 2.322 140 G HA2 0.408 4.368 3.960 -0.001 0.000 0.295 140 G HA3 0.408 4.368 3.960 -0.001 0.000 0.295 140 G C -1.450 173.157 174.900 -0.489 0.000 1.369 140 G CA -0.733 44.130 45.100 -0.395 0.000 0.821 140 G HN 0.644 nan 8.290 nan 0.000 0.536 141 W N 1.149 122.354 121.300 -0.158 0.000 2.966 141 W HA 0.405 5.064 4.660 -0.001 0.000 0.406 141 W C 1.019 177.466 176.519 -0.119 0.000 1.027 141 W CA -0.140 57.051 57.345 -0.256 0.000 1.930 141 W CB 0.808 29.914 29.460 -0.590 0.000 1.144 141 W HN 0.805 nan 8.180 nan 0.000 0.626 142 G N 1.394 110.282 108.800 0.147 0.000 2.588 142 G HA2 0.060 4.019 3.960 -0.001 0.000 0.278 142 G HA3 0.060 4.019 3.960 -0.001 0.000 0.278 142 G C -0.049 174.916 174.900 0.108 0.000 1.307 142 G CA -0.574 44.628 45.100 0.170 0.000 1.016 142 G HN -0.013 nan 8.290 nan 0.000 0.503 143 N N -0.596 118.167 118.700 0.105 0.000 2.356 143 N HA 0.175 4.914 4.740 -0.001 0.000 0.252 143 N C 1.327 176.869 175.510 0.052 0.000 1.241 143 N CA 0.891 53.986 53.050 0.076 0.000 0.861 143 N CB 1.007 39.538 38.487 0.074 0.000 1.075 143 N HN 0.583 nan 8.380 nan 0.000 0.461 144 T N -1.109 113.469 114.554 0.040 0.000 3.001 144 T HA 0.167 4.517 4.350 -0.001 0.000 0.251 144 T C 0.506 175.223 174.700 0.028 0.000 1.040 144 T CA -0.256 61.859 62.100 0.026 0.000 0.985 144 T CB 0.063 68.939 68.868 0.014 0.000 1.011 144 T HN 0.344 nan 8.240 nan 0.000 0.509 148 S N 1.482 117.192 115.700 0.016 0.000 2.428 148 S HA -0.017 4.452 4.470 -0.001 0.000 0.230 148 S C 1.670 176.280 174.600 0.016 0.000 1.014 148 S CA 1.561 59.770 58.200 0.016 0.000 0.957 148 S CB -0.189 63.019 63.200 0.014 0.000 0.784 148 S HN 0.927 nan 8.310 nan 0.000 0.499 149 T N -0.719 113.846 114.554 0.017 0.000 3.069 149 T HA 0.565 4.914 4.350 -0.001 0.000 0.252 149 T C 0.275 174.988 174.700 0.021 0.000 1.053 149 T CA 0.060 62.172 62.100 0.019 0.000 0.964 149 T CB 0.274 69.154 68.868 0.020 0.000 1.005 149 T HN 0.218 nan 8.240 nan 0.000 0.532 150 A N 1.697 124.528 122.820 0.019 0.000 2.273 150 A HA 0.552 4.871 4.320 -0.001 0.000 0.315 150 A C -0.729 176.863 177.584 0.013 0.000 1.256 150 A CA -0.680 51.367 52.037 0.016 0.000 0.851 150 A CB 0.634 19.641 19.000 0.012 0.000 1.172 150 A HN 0.186 nan 8.150 nan 0.000 0.508 151 D N 2.829 123.236 120.400 0.012 0.000 2.352 151 D HA 0.136 4.775 4.640 -0.001 0.000 0.245 151 D C 1.491 177.800 176.300 0.016 0.000 1.224 151 D CA 0.628 54.636 54.000 0.014 0.000 0.879 151 D CB 0.963 41.772 40.800 0.014 0.000 1.057 151 D HN 0.482 nan 8.370 nan 0.000 0.491 152 S N 2.615 118.333 115.700 0.031 0.000 2.500 152 S HA -0.154 4.315 4.470 -0.001 0.000 0.239 152 S C 1.087 175.765 174.600 0.130 0.000 0.989 152 S CA 0.568 58.802 58.200 0.057 0.000 0.951 152 S CB 0.092 63.331 63.200 0.066 0.000 0.759 152 S HN 0.401 nan 8.310 nan 0.000 0.523 153 D N 1.525 121.974 120.400 0.082 0.000 2.234 153 D HA 0.099 4.739 4.640 -0.001 0.000 0.205 153 D C 0.227 176.599 176.300 0.120 0.000 0.962 153 D CA 0.822 54.855 54.000 0.055 0.000 0.855 153 D CB 0.029 40.823 40.800 -0.011 0.000 0.951 153 D HN 0.548 nan 8.370 nan 0.000 0.500 154 K N 0.984 121.416 120.400 0.053 0.000 2.234 154 K HA 0.227 4.547 4.320 -0.001 0.000 0.277 154 K C -0.345 176.113 176.600 -0.237 0.000 1.038 154 K CA -0.872 55.320 56.287 -0.158 0.000 0.888 154 K CB 1.860 34.268 32.500 -0.154 0.000 1.091 154 K HN -0.114 nan 8.250 nan 0.000 0.467 155 L N 3.766 124.720 121.223 -0.449 0.000 2.667 155 L HA -0.140 4.200 4.340 -0.001 0.000 0.278 155 L C -0.273 176.338 176.870 -0.432 0.000 1.217 155 L CA 1.184 55.552 54.840 -0.787 0.000 0.935 155 L CB 0.130 41.761 42.059 -0.712 0.000 1.193 155 L HN 0.503 nan 8.230 nan 0.000 0.493 156 Q N 4.363 123.884 119.800 -0.466 0.000 2.245 156 Q HA 0.388 4.727 4.340 -0.001 0.000 0.256 156 Q C -0.844 174.915 176.000 -0.402 0.000 0.942 156 Q CA -0.392 55.205 55.803 -0.343 0.000 0.896 156 Q CB 1.895 30.486 28.738 -0.246 0.000 1.272 156 Q HN 0.673 nan 8.270 nan 0.000 0.442 157 c N 2.203 120.471 118.600 -0.553 0.000 2.561 157 c HA 0.791 5.360 4.570 -0.001 0.000 0.319 157 c C -0.639 173.008 174.090 -0.737 0.000 1.198 157 c CA -0.573 55.353 56.329 -0.670 0.000 1.665 157 c CB 1.308 43.330 42.510 -0.815 0.000 2.258 157 c HN 0.766 nan 8.230 nan 0.000 0.493 158 L N 3.281 124.320 121.223 -0.306 0.000 2.482 158 L HA 0.489 4.828 4.340 -0.001 0.000 0.263 158 L C -0.997 175.931 176.870 0.098 0.000 0.957 158 L CA -0.057 54.748 54.840 -0.059 0.000 0.836 158 L CB 1.586 43.643 42.059 -0.004 0.000 1.324 158 L HN 0.759 nan 8.230 nan 0.000 0.406 159 N N 5.311 124.151 118.700 0.232 0.000 2.419 159 N HA 0.723 5.463 4.740 -0.001 0.000 0.264 159 N C -1.018 174.632 175.510 0.234 0.000 1.031 159 N CA -0.392 52.778 53.050 0.201 0.000 0.951 159 N CB 1.101 39.713 38.487 0.207 0.000 1.101 159 N HN 0.602 nan 8.380 nan 0.000 0.488 160 I N -0.858 119.788 120.570 0.126 0.000 2.619 160 I HA 0.677 4.847 4.170 -0.001 0.000 0.292 160 I C -2.864 173.207 176.117 -0.077 0.000 1.100 160 I CA -2.657 58.663 61.300 0.033 0.000 1.043 160 I CB 2.806 40.817 38.000 0.018 0.000 1.239 160 I HN 0.270 nan 8.210 nan 0.000 0.420 161 P HA 0.426 nan 4.420 nan 0.000 0.286 161 P C -0.488 176.741 177.300 -0.118 0.000 1.261 161 P CA -0.319 62.692 63.100 -0.148 0.000 0.821 161 P CB 1.578 33.173 31.700 -0.175 0.000 1.013 162 I N 2.623 123.151 120.570 -0.070 0.000 2.556 162 I HA 0.104 4.273 4.170 -0.001 0.000 0.284 162 I C 0.865 176.972 176.117 -0.016 0.000 1.114 162 I CA -0.226 61.065 61.300 -0.015 0.000 1.418 162 I CB 0.051 37.970 38.000 -0.135 0.000 1.394 162 I HN 0.112 nan 8.210 nan 0.000 0.552 163 L N 5.212 126.459 121.223 0.041 0.000 2.399 163 L HA 0.326 4.665 4.340 -0.001 0.000 0.265 163 L C 0.715 177.609 176.870 0.040 0.000 1.089 163 L CA -0.627 54.222 54.840 0.014 0.000 0.802 163 L CB 1.420 43.481 42.059 0.003 0.000 1.180 163 L HN 0.694 nan 8.230 nan 0.000 0.454 164 S N -0.057 115.656 115.700 0.021 0.000 2.579 164 S HA -0.057 4.412 4.470 -0.001 0.000 0.275 164 S C 0.823 175.468 174.600 0.075 0.000 1.345 164 S CA -0.263 57.968 58.200 0.052 0.000 1.031 164 S CB 0.388 63.612 63.200 0.040 0.000 0.892 164 S HN 0.600 nan 8.310 nan 0.000 0.529 165 Y N 2.282 122.597 120.300 0.026 0.000 2.207 165 Y HA -0.172 4.377 4.550 -0.001 0.000 0.287 165 Y C 2.728 178.645 175.900 0.028 0.000 1.156 165 Y CA 2.123 60.245 58.100 0.037 0.000 1.182 165 Y CB -0.848 37.630 38.460 0.030 0.000 0.979 165 Y HN 0.832 nan 8.280 nan 0.000 0.521 166 S N -0.182 115.537 115.700 0.032 0.000 2.356 166 S HA -0.211 4.258 4.470 -0.001 0.000 0.223 166 S C 1.790 176.314 174.600 -0.126 0.000 1.032 166 S CA 1.925 60.101 58.200 -0.041 0.000 1.005 166 S CB -0.574 62.655 63.200 0.047 0.000 0.867 166 S HN 0.620 nan 8.310 nan 0.000 0.449 167 D N 0.460 120.807 120.400 -0.089 0.000 2.144 167 D HA -0.068 4.572 4.640 -0.001 0.000 0.199 167 D C 2.186 178.403 176.300 -0.137 0.000 0.984 167 D CA 1.110 55.054 54.000 -0.093 0.000 0.834 167 D CB -0.904 39.862 40.800 -0.057 0.000 0.955 167 D HN 0.476 nan 8.370 nan 0.000 0.465 168 c N 0.957 119.462 118.600 -0.159 0.000 2.436 168 c HA -0.086 4.483 4.570 -0.001 0.000 0.277 168 c C 2.418 176.390 174.090 -0.197 0.000 1.241 168 c CA 0.978 57.219 56.329 -0.147 0.000 1.721 168 c CB -1.209 41.237 42.510 -0.107 0.000 2.043 168 c HN 0.351 nan 8.230 nan 0.000 0.472 169 N N 0.104 118.560 118.700 -0.407 0.000 2.244 169 N HA -0.182 4.557 4.740 -0.001 0.000 0.183 169 N C 1.381 176.787 175.510 -0.174 0.000 1.016 169 N CA 1.802 54.654 53.050 -0.330 0.000 0.866 169 N CB -0.510 37.625 38.487 -0.586 0.000 0.980 169 N HN 0.627 nan 8.380 nan 0.000 0.430 170 D N -0.086 120.209 120.400 -0.175 0.000 2.144 170 D HA -0.044 4.596 4.640 -0.001 0.000 0.199 170 D C 1.768 177.977 176.300 -0.152 0.000 0.984 170 D CA 1.129 55.056 54.000 -0.122 0.000 0.834 170 D CB 0.014 40.754 40.800 -0.101 0.000 0.955 170 D HN 0.101 nan 8.370 nan 0.000 0.465 171 S N -1.358 114.206 115.700 -0.227 0.000 2.387 171 S HA -0.052 4.417 4.470 -0.001 0.000 0.226 171 S C -0.008 174.259 174.600 -0.554 0.000 1.026 171 S CA 0.576 58.517 58.200 -0.430 0.000 0.972 171 S CB -0.027 62.816 63.200 -0.596 0.000 0.814 171 S HN 0.329 nan 8.310 nan 0.000 0.477 172 Y N 0.745 120.975 120.300 -0.117 0.000 2.584 172 Y HA 0.400 4.949 4.550 -0.001 0.000 0.358 172 Y C -2.956 172.922 175.900 -0.037 0.000 1.028 172 Y CA -3.112 54.939 58.100 -0.081 0.000 1.148 172 Y CB 0.063 38.480 38.460 -0.071 0.000 1.126 172 Y HN 0.004 nan 8.280 nan 0.000 0.658 173 P HA 0.040 nan 4.420 nan 0.000 0.260 173 P C 1.037 178.378 177.300 0.069 0.000 1.185 173 P CA 1.669 64.797 63.100 0.045 0.000 0.763 173 P CB 0.540 32.257 31.700 0.028 0.000 0.776 174 G N 3.354 112.193 108.800 0.064 0.000 2.168 174 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.263 174 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.263 174 G C 0.743 175.679 174.900 0.060 0.000 0.977 174 G CA 0.348 45.487 45.100 0.065 0.000 0.659 174 G HN 0.495 nan 8.290 nan 0.000 0.533 175 M N -0.092 119.564 119.600 0.095 0.000 2.382 175 M HA 0.326 4.805 4.480 -0.001 0.000 0.247 175 M C 0.313 176.706 176.300 0.156 0.000 1.104 175 M CA 0.377 55.726 55.300 0.083 0.000 1.030 175 M CB 0.428 33.100 32.600 0.120 0.000 1.424 175 M HN 0.066 nan 8.290 nan 0.000 0.486 176 I N 1.815 122.490 120.570 0.174 0.000 2.304 176 I HA 0.179 4.349 4.170 -0.001 0.000 0.291 176 I C 0.861 177.123 176.117 0.243 0.000 1.018 176 I CA -0.022 61.404 61.300 0.211 0.000 1.260 176 I CB 0.326 38.411 38.000 0.141 0.000 1.390 176 I HN 0.142 nan 8.210 nan 0.000 0.475 177 T N 2.180 116.853 114.554 0.197 0.000 2.884 177 T HA 0.254 4.603 4.350 -0.001 0.000 0.277 177 T C 1.234 176.022 174.700 0.147 0.000 0.976 177 T CA -0.602 61.582 62.100 0.141 0.000 0.956 177 T CB 0.969 69.885 68.868 0.080 0.000 1.113 177 T HN 0.677 nan 8.240 nan 0.000 0.554 178 N N 0.351 119.090 118.700 0.064 0.000 2.289 178 N HA -0.071 4.668 4.740 -0.001 0.000 0.184 178 N C 1.724 177.260 175.510 0.044 0.000 1.016 178 N CA 0.607 53.669 53.050 0.019 0.000 0.872 178 N CB -0.240 38.218 38.487 -0.048 0.000 0.973 178 N HN 0.652 nan 8.380 nan 0.000 0.433 179 A N 0.123 122.988 122.820 0.075 0.000 2.276 179 A HA 0.254 4.573 4.320 -0.001 0.000 0.212 179 A C 0.546 178.279 177.584 0.248 0.000 1.230 179 A CA -0.020 52.105 52.037 0.146 0.000 0.844 179 A CB -0.239 18.896 19.000 0.226 0.000 0.860 179 A HN 0.288 nan 8.150 nan 0.000 0.486 180 M N -1.032 118.705 119.600 0.228 0.000 2.658 180 M HA 0.702 5.181 4.480 -0.001 0.000 0.295 180 M C -0.938 175.540 176.300 0.297 0.000 1.248 180 M CA -0.832 54.597 55.300 0.216 0.000 0.843 180 M CB 2.364 35.066 32.600 0.169 0.000 1.749 180 M HN 0.325 nan 8.290 nan 0.000 0.464 181 F N -1.260 118.760 119.950 0.117 0.000 2.631 181 F HA 0.811 5.337 4.527 -0.002 0.000 0.308 181 F C -1.629 174.225 175.800 0.091 0.000 1.097 181 F CA -1.236 56.825 58.000 0.102 0.000 0.952 181 F CB 0.787 39.842 39.000 0.091 0.000 1.307 181 F HN 0.530 nan 8.300 nan 0.000 0.450 182 c N 2.427 121.157 118.600 0.217 0.000 2.366 182 c HA 0.986 5.555 4.570 -0.001 0.000 0.345 182 c C 0.196 174.445 174.090 0.265 0.000 1.209 182 c CA 0.075 56.462 56.329 0.096 0.000 2.050 182 c CB 0.518 43.044 42.510 0.028 0.000 2.359 182 c HN 1.124 nan 8.230 nan 0.000 0.527 183 A N 1.577 124.535 122.820 0.230 0.000 2.574 183 A HA 0.917 5.236 4.320 -0.001 0.000 0.297 183 A C 0.044 177.674 177.584 0.076 0.000 1.062 183 A CA 0.411 52.532 52.037 0.140 0.000 0.686 183 A CB 1.092 20.137 19.000 0.075 0.000 1.285 183 A HN 2.054 nan 8.150 nan 0.000 0.403 184 G N -0.633 108.089 108.800 -0.130 0.000 1.844 184 G HA2 0.026 3.985 3.960 -0.001 0.000 0.177 184 G HA3 0.026 3.985 3.960 -0.001 0.000 0.177 184 G C 0.219 174.763 174.900 -0.594 0.000 1.010 184 G CA 0.190 45.161 45.100 -0.214 0.000 1.257 184 G HN 1.195 nan 8.290 nan 0.000 0.428 185 L N 0.682 121.968 121.223 0.105 0.000 2.854 185 L HA 0.314 4.653 4.340 -0.001 0.000 0.249 185 L C 2.195 179.099 176.870 0.056 0.000 1.091 185 L CA 0.697 55.562 54.840 0.041 0.000 0.935 185 L CB 0.480 42.541 42.059 0.004 0.000 1.367 185 L HN 0.471 nan 8.230 nan 0.000 0.524 186 E N 0.964 121.221 120.200 0.095 0.000 2.338 186 E HA 0.132 4.481 4.350 -0.001 0.000 0.197 186 E C 1.150 177.785 176.600 0.058 0.000 1.007 186 E CA 0.732 57.171 56.400 0.065 0.000 0.849 186 E CB -0.053 29.684 29.700 0.063 0.000 0.774 186 E HN 0.402 nan 8.360 nan 0.000 0.506 187 G N -0.650 108.205 108.800 0.092 0.000 2.681 187 G HA2 0.020 3.979 3.960 -0.001 0.000 0.220 187 G HA3 0.020 3.979 3.960 -0.001 0.000 0.220 187 G C 0.722 175.652 174.900 0.050 0.000 1.353 187 G CA -0.365 44.783 45.100 0.080 0.000 0.872 187 G HN 0.934 nan 8.290 nan 0.000 0.557 188 G N -1.236 107.585 108.800 0.035 0.000 2.159 188 G HA2 0.413 4.372 3.960 -0.001 0.000 0.227 188 G HA3 0.413 4.372 3.960 -0.001 0.000 0.227 188 G C 0.247 175.142 174.900 -0.009 0.000 0.986 188 G CA 1.527 46.626 45.100 -0.003 0.000 0.651 188 G HN 2.829 nan 8.290 nan 0.000 0.523 189 D N -1.656 118.823 120.400 0.131 0.000 3.849 189 D HA 0.273 4.913 4.640 -0.001 0.000 0.327 189 D C 0.387 176.754 176.300 0.112 0.000 1.077 189 D CA 0.813 54.899 54.000 0.143 0.000 0.812 189 D CB -0.704 40.166 40.800 0.116 0.000 1.778 189 D HN 1.038 nan 8.370 nan 0.000 0.573 190 S N -0.342 115.434 115.700 0.127 0.000 2.681 190 S HA 0.819 5.288 4.470 -0.001 0.000 0.270 190 S C 0.269 174.912 174.600 0.071 0.000 1.209 190 S CA -0.150 58.112 58.200 0.104 0.000 0.988 190 S CB 1.776 65.070 63.200 0.157 0.000 1.006 190 S HN 0.934 nan 8.310 nan 0.000 0.558 191 c N -0.498 118.147 118.600 0.074 0.000 3.292 191 c HA 0.509 5.078 4.570 -0.001 0.000 0.369 191 c C -0.807 173.346 174.090 0.105 0.000 1.664 191 c CA -0.526 55.851 56.329 0.080 0.000 1.204 191 c CB 0.930 43.486 42.510 0.076 0.000 1.978 191 c HN 1.072 nan 8.230 nan 0.000 0.435 192 Q N 0.206 120.074 119.800 0.114 0.000 2.361 192 Q HA 0.403 4.742 4.340 -0.001 0.000 0.276 192 Q C 1.089 177.192 176.000 0.171 0.000 1.022 192 Q CA 1.726 57.615 55.803 0.144 0.000 0.898 192 Q CB 0.484 29.300 28.738 0.131 0.000 1.246 192 Q HN 1.580 nan 8.270 nan 0.000 0.410 193 G N 3.508 112.430 108.800 0.204 0.000 2.258 193 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.233 193 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.233 193 G C 0.393 175.475 174.900 0.302 0.000 1.006 193 G CA 0.301 45.565 45.100 0.272 0.000 0.620 193 G HN 0.763 nan 8.290 nan 0.000 0.511 194 D N 1.139 121.660 120.400 0.202 0.000 2.333 194 D HA 0.179 4.818 4.640 -0.001 0.000 0.208 194 D C 1.363 177.745 176.300 0.136 0.000 0.984 194 D CA 0.768 54.863 54.000 0.159 0.000 0.873 194 D CB 0.035 40.900 40.800 0.108 0.000 0.935 194 D HN 0.392 nan 8.370 nan 0.000 0.521 195 S N -0.224 115.562 115.700 0.143 0.000 2.599 195 S HA 0.240 4.710 4.470 -0.001 0.000 0.303 195 S C 1.616 176.223 174.600 0.011 0.000 1.267 195 S CA 0.843 59.117 58.200 0.123 0.000 1.055 195 S CB 0.761 64.093 63.200 0.220 0.000 0.790 195 S HN 0.491 nan 8.310 nan 0.000 0.500 196 G N 2.101 110.900 108.800 -0.001 0.000 2.225 196 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.254 196 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.254 196 G C 0.472 175.401 174.900 0.049 0.000 0.988 196 G CA 0.056 45.142 45.100 -0.023 0.000 0.625 196 G HN 1.164 nan 8.290 nan 0.000 0.527 197 G N 0.875 109.724 108.800 0.082 0.000 2.684 197 G HA2 0.546 4.505 3.960 -0.001 0.000 0.255 197 G HA3 0.546 4.505 3.960 -0.001 0.000 0.255 197 G C -1.803 173.172 174.900 0.126 0.000 1.219 197 G CA -0.047 45.114 45.100 0.101 0.000 0.901 197 G HN 0.402 nan 8.290 nan 0.000 0.548 198 P HA 0.359 nan 4.420 nan 0.000 0.286 198 P C -0.861 176.491 177.300 0.086 0.000 1.261 198 P CA -0.472 62.708 63.100 0.132 0.000 0.821 198 P CB 1.933 33.763 31.700 0.216 0.000 1.013 199 V N 3.323 123.269 119.914 0.054 0.000 2.349 199 V HA 0.224 4.343 4.120 -0.001 0.000 0.284 199 V C 0.201 176.298 176.094 0.006 0.000 1.014 199 V CA -0.681 61.611 62.300 -0.013 0.000 0.826 199 V CB 1.771 33.526 31.823 -0.114 0.000 1.009 199 V HN 0.274 nan 8.190 nan 0.000 0.431 200 V N 4.227 124.136 119.914 -0.009 0.000 2.398 200 V HA 0.490 4.609 4.120 -0.001 0.000 0.286 200 V C -0.239 175.839 176.094 -0.026 0.000 1.026 200 V CA -0.257 62.023 62.300 -0.034 0.000 0.868 200 V CB 1.707 33.495 31.823 -0.058 0.000 0.982 200 V HN 1.001 nan 8.190 nan 0.000 0.443 201 c N 3.643 122.220 118.600 -0.039 0.000 2.397 201 c HA 0.452 5.021 4.570 -0.001 0.000 0.325 201 c C 0.631 174.699 174.090 -0.037 0.000 1.201 201 c CA -1.278 55.026 56.329 -0.042 0.000 1.377 201 c CB 0.142 42.611 42.510 -0.069 0.000 2.038 201 c HN 1.066 nan 8.230 nan 0.000 0.457 202 N N 1.544 120.229 118.700 -0.025 0.000 2.727 202 N HA -0.171 4.568 4.740 -0.001 0.000 0.249 202 N C 1.015 176.513 175.510 -0.020 0.000 1.048 202 N CA 0.827 53.865 53.050 -0.021 0.000 0.714 202 N CB -0.956 37.515 38.487 -0.027 0.000 0.959 202 N HN 1.585 nan 8.380 nan 0.000 0.544 203 G N -1.106 107.682 108.800 -0.020 0.000 2.166 203 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 203 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 203 G C -0.025 174.848 174.900 -0.045 0.000 0.986 203 G CA 1.233 46.318 45.100 -0.026 0.000 0.683 203 G HN 0.649 nan 8.290 nan 0.000 0.527 210 Q N 1.757 121.585 119.800 0.047 0.000 2.204 210 Q HA 0.473 4.813 4.340 -0.001 0.000 0.198 210 Q C 0.701 176.868 176.000 0.278 0.000 0.946 210 Q CA 1.178 57.026 55.803 0.075 0.000 0.859 210 Q CB 0.820 29.527 28.738 -0.052 0.000 0.946 210 Q HN 0.766 nan 8.270 nan 0.000 0.474 211 G N -1.051 107.925 108.800 0.293 0.000 2.725 211 G HA2 0.541 4.500 3.960 -0.001 0.000 0.288 211 G HA3 0.541 4.500 3.960 -0.001 0.000 0.288 211 G C -1.581 173.445 174.900 0.210 0.000 1.399 211 G CA -0.435 44.876 45.100 0.353 0.000 0.859 211 G HN -0.084 nan 8.290 nan 0.000 0.479 212 V N 0.741 120.786 119.914 0.217 0.000 2.444 212 V HA 0.322 4.441 4.120 -0.001 0.000 0.294 212 V C 0.341 176.584 176.094 0.249 0.000 1.022 212 V CA -0.736 61.677 62.300 0.188 0.000 0.850 212 V CB 1.437 33.334 31.823 0.124 0.000 0.992 212 V HN 0.624 nan 8.190 nan 0.000 0.426 213 V N 4.108 124.187 119.914 0.275 0.000 2.583 213 V HA 0.027 4.146 4.120 -0.001 0.000 0.302 213 V C 1.160 177.297 176.094 0.073 0.000 1.033 213 V CA 1.483 63.889 62.300 0.176 0.000 1.194 213 V CB 0.657 32.585 31.823 0.176 0.000 0.879 213 V HN 1.091 nan 8.190 nan 0.000 0.482 214 S N 4.749 120.395 115.700 -0.091 0.000 3.313 214 S HA 0.329 4.798 4.470 -0.001 0.000 0.247 214 S C -0.049 174.663 174.600 0.187 0.000 1.058 214 S CA 0.099 58.394 58.200 0.159 0.000 0.794 214 S CB 0.556 63.850 63.200 0.157 0.000 0.842 214 S HN 0.909 nan 8.310 nan 0.000 0.526 215 W N 0.071 121.217 121.300 -0.256 0.000 2.923 215 W HA 0.616 5.275 4.660 -0.002 0.000 0.373 215 W C -0.612 175.737 176.519 -0.283 0.000 1.205 215 W CA -0.448 56.753 57.345 -0.240 0.000 1.180 215 W CB 0.354 29.674 29.460 -0.234 0.000 1.477 215 W HN 0.612 nan 8.180 nan 0.000 0.581 216 G N -0.094 108.772 108.800 0.109 0.000 2.355 216 G HA2 0.422 4.381 3.960 -0.001 0.000 0.296 216 G HA3 0.422 4.381 3.960 -0.001 0.000 0.296 216 G C -2.525 172.617 174.900 0.403 0.000 1.507 216 G CA -0.897 44.173 45.100 -0.051 0.000 0.823 216 G HN 0.465 nan 8.290 nan 0.000 0.569 220 c N 0.068 118.729 118.600 0.102 0.000 2.551 220 c HA 0.836 5.405 4.570 -0.001 0.000 0.332 220 c C 0.572 174.710 174.090 0.080 0.000 1.139 220 c CA 0.349 56.730 56.329 0.086 0.000 1.328 220 c CB 0.217 42.772 42.510 0.074 0.000 1.903 220 c HN 2.544 nan 8.230 nan 0.000 0.459 221 A N 3.817 126.687 122.820 0.083 0.000 1.616 221 A HA -0.042 4.277 4.320 -0.001 0.000 0.208 221 A C -3.127 174.499 177.584 0.069 0.000 1.293 221 A CA -0.128 51.956 52.037 0.079 0.000 0.657 221 A CB -1.163 17.875 19.000 0.064 0.000 1.154 221 A HN 0.527 nan 8.150 nan 0.000 0.202 222 P HA 0.587 nan 4.420 nan 0.000 0.303 222 P C 1.023 178.321 177.300 -0.004 0.000 1.350 222 P CA 1.149 64.262 63.100 0.022 0.000 0.880 222 P CB 1.645 33.356 31.700 0.017 0.000 1.018 223 G N 3.082 111.862 108.800 -0.033 0.000 2.189 223 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.267 223 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.267 223 G C -0.008 174.769 174.900 -0.206 0.000 0.975 223 G CA -0.040 44.998 45.100 -0.103 0.000 0.644 223 G HN 0.607 nan 8.290 nan 0.000 0.537 224 N N 1.492 120.125 118.700 -0.112 0.000 2.844 224 N HA 0.404 5.144 4.740 -0.001 0.000 0.268 224 N C -2.464 173.076 175.510 0.051 0.000 1.574 224 N CA -1.062 51.928 53.050 -0.099 0.000 0.838 224 N CB 2.091 40.646 38.487 0.114 0.000 1.177 224 N HN 0.283 nan 8.380 nan 0.000 0.495 225 P HA 0.122 nan 4.420 nan 0.000 0.273 225 P C 0.399 177.699 177.300 0.000 0.000 1.250 225 P CA -0.126 62.998 63.100 0.040 0.000 0.793 225 P CB 0.769 32.474 31.700 0.009 0.000 1.011 226 G N -0.106 108.668 108.800 -0.042 0.000 2.442 226 G HA2 0.407 4.367 3.960 -0.001 0.000 0.249 226 G HA3 0.407 4.367 3.960 -0.001 0.000 0.249 226 G C -0.491 174.057 174.900 -0.587 0.000 1.263 226 G CA -0.395 44.513 45.100 -0.321 0.000 0.846 226 G HN 0.345 nan 8.290 nan 0.000 0.555 227 V N 2.109 121.388 119.914 -1.058 0.000 2.435 227 V HA 0.482 4.601 4.120 -0.001 0.000 0.290 227 V C -0.912 174.477 176.094 -1.175 0.000 1.030 227 V CA -0.633 60.980 62.300 -1.145 0.000 0.881 227 V CB 0.885 31.580 31.823 -1.881 0.000 0.983 227 V HN 0.643 nan 8.190 nan 0.000 0.445 228 Y N 1.569 121.476 120.300 -0.656 0.000 2.499 228 Y HA 0.724 5.274 4.550 -0.002 0.000 0.347 228 Y C 0.464 176.140 175.900 -0.372 0.000 0.987 228 Y CA -0.868 56.883 58.100 -0.581 0.000 1.044 228 Y CB 1.854 39.715 38.460 -0.999 0.000 1.245 228 Y HN 0.736 nan 8.280 nan 0.000 0.461 229 A N 2.670 125.524 122.820 0.056 0.000 2.440 229 A HA 0.237 4.556 4.320 -0.001 0.000 0.251 229 A C 0.050 177.836 177.584 0.335 0.000 1.089 229 A CA -0.579 51.575 52.037 0.195 0.000 0.779 229 A CB 0.168 19.260 19.000 0.152 0.000 1.022 229 A HN 0.710 nan 8.150 nan 0.000 0.492 230 K N 3.698 124.385 120.400 0.479 0.000 2.183 230 K HA 0.307 4.626 4.320 -0.001 0.000 0.272 230 K C 0.590 177.466 176.600 0.460 0.000 1.113 230 K CA -0.341 56.266 56.287 0.534 0.000 0.949 230 K CB 0.168 32.913 32.500 0.407 0.000 1.365 230 K HN 0.513 nan 8.250 nan 0.000 0.420 231 V N 2.916 123.089 119.914 0.433 0.000 2.392 231 V HA -0.352 3.767 4.120 -0.001 0.000 0.249 231 V C 2.363 178.632 176.094 0.291 0.000 1.059 231 V CA 1.958 64.504 62.300 0.410 0.000 1.051 231 V CB -1.077 30.910 31.823 0.274 0.000 0.658 231 V HN 0.976 nan 8.190 nan 0.000 0.455 232 c N 0.754 119.445 118.600 0.152 0.000 2.430 232 c HA -0.024 4.545 4.570 -0.001 0.000 0.288 232 c C 2.264 176.354 174.090 -0.001 0.000 1.448 232 c CA 0.527 56.891 56.329 0.059 0.000 1.784 232 c CB -1.902 40.610 42.510 0.003 0.000 1.776 232 c HN 0.735 nan 8.230 nan 0.000 0.547 233 I N -4.341 116.166 120.570 -0.106 0.000 3.883 233 I HA 0.417 4.587 4.170 -0.001 0.000 0.326 233 I C 1.132 177.009 176.117 -0.402 0.000 1.283 233 I CA 0.422 61.541 61.300 -0.301 0.000 1.161 233 I CB -0.530 37.221 38.000 -0.414 0.000 1.012 233 I HN 0.057 nan 8.210 nan 0.000 0.421 234 F N 0.226 120.251 119.950 0.125 0.000 2.678 234 F HA 0.325 4.851 4.527 -0.001 0.000 0.305 234 F C 2.247 178.183 175.800 0.228 0.000 1.090 234 F CA -0.048 58.080 58.000 0.213 0.000 1.272 234 F CB -0.176 38.981 39.000 0.261 0.000 1.060 234 F HN -0.049 nan 8.300 nan 0.000 0.576 235 S N 0.333 116.186 115.700 0.255 0.000 2.374 235 S HA -0.221 4.248 4.470 -0.001 0.000 0.227 235 S C 1.664 176.352 174.600 0.146 0.000 1.037 235 S CA 1.862 60.161 58.200 0.165 0.000 1.024 235 S CB -0.230 63.024 63.200 0.090 0.000 0.861 235 S HN 0.387 nan 8.310 nan 0.000 0.456 236 D N -0.245 120.247 120.400 0.153 0.000 2.097 236 D HA -0.112 4.528 4.640 -0.001 0.000 0.195 236 D C 1.516 177.911 176.300 0.159 0.000 0.989 236 D CA 0.866 54.939 54.000 0.122 0.000 0.827 236 D CB -0.327 40.537 40.800 0.106 0.000 0.966 236 D HN 0.560 nan 8.370 nan 0.000 0.456 237 W N 1.880 123.239 121.300 0.098 0.000 2.358 237 W HA -0.103 4.557 4.660 -0.000 0.000 0.303 237 W C 2.124 178.654 176.519 0.019 0.000 1.208 237 W CA 1.050 58.444 57.345 0.082 0.000 1.274 237 W CB -0.479 29.094 29.460 0.188 0.000 1.138 237 W HN -0.115 nan 8.180 nan 0.000 0.515 238 L N 0.102 121.370 121.223 0.075 0.000 1.976 238 L HA -0.271 4.068 4.340 -0.001 0.000 0.209 238 L C 2.846 179.496 176.870 -0.367 0.000 1.071 238 L CA 2.377 57.078 54.840 -0.230 0.000 0.746 238 L CB -1.664 40.417 42.059 0.036 0.000 0.890 238 L HN 0.136 nan 8.230 nan 0.000 0.432 239 T N -4.382 110.057 114.554 -0.192 0.000 2.788 239 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 239 T C 2.019 176.584 174.700 -0.224 0.000 1.044 239 T CA 1.501 63.486 62.100 -0.193 0.000 1.139 239 T CB -0.392 68.424 68.868 -0.088 0.000 0.867 239 T HN 0.139 nan 8.240 nan 0.000 0.454 240 S N 1.123 116.702 115.700 -0.201 0.000 2.382 240 S HA -0.076 4.393 4.470 -0.001 0.000 0.228 240 S C 2.290 176.728 174.600 -0.271 0.000 1.027 240 S CA 1.618 59.711 58.200 -0.179 0.000 0.991 240 S CB -0.763 62.366 63.200 -0.118 0.000 0.823 240 S HN 0.713 nan 8.310 nan 0.000 0.469 241 T N 2.029 116.284 114.554 -0.498 0.000 2.812 241 T HA 0.099 4.448 4.350 -0.001 0.000 0.264 241 T C 1.808 176.149 174.700 -0.599 0.000 1.042 241 T CA 0.938 62.687 62.100 -0.585 0.000 1.140 241 T CB -0.192 68.072 68.868 -1.007 0.000 0.870 241 T HN 0.332 nan 8.240 nan 0.000 0.445 242 M N 0.669 119.781 119.600 -0.813 0.000 2.200 242 M HA 0.060 4.539 4.480 -0.001 0.000 0.265 242 M C 2.598 178.722 176.300 -0.293 0.000 1.066 242 M CA 1.156 55.866 55.300 -0.983 0.000 1.127 242 M CB -0.402 31.587 32.600 -1.019 0.000 1.379 242 M HN 0.297 nan 8.290 nan 0.000 0.420 243 A N -0.518 122.180 122.820 -0.204 0.000 1.909 243 A HA -0.023 4.296 4.320 -0.001 0.000 0.215 243 A C 1.777 179.386 177.584 0.041 0.000 1.392 243 A CA 1.008 53.016 52.037 -0.048 0.000 0.599 243 A CB -0.980 17.988 19.000 -0.054 0.000 1.029 243 A HN 0.305 nan 8.150 nan 0.000 0.480 244 S N -0.746 114.984 115.700 0.050 0.000 3.227 244 S HA 0.466 4.935 4.470 -0.001 0.000 0.249 244 S C -1.144 173.728 174.600 0.454 0.000 1.322 244 S CA -0.052 58.269 58.200 0.201 0.000 1.253 244 S CB -1.150 62.099 63.200 0.081 0.000 1.076 244 S HN 0.370 nan 8.310 nan 0.000 0.471 1221 E N 0.000 120.246 120.200 0.077 0.000 2.725 1221 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 1221 E CA 0.000 56.440 56.400 0.067 0.000 0.976 1221 E CB 0.000 29.750 29.700 0.084 0.000 0.812 1221 E HN 0.000 nan 8.360 nan 0.000 0.440