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 1iai_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGG LVQPGGSMKL ScVASGFTFN NYWMSWVRQS PEKGLEWVAE DATA SEQUENCE IRLNSDNFAT HYAESVKGKF IISRDDSKSR LYLQMNSLRA EDTGIYYcVL DATA SEQUENCE RPLFYYAVDY WGQGTSVTVS SAKTTPPSVY PLAPGSAAQT NSMVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSTWRPSET DATA SEQUENCE VTcNVAHPAS STKVDKKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.534 176.600 -0.110 0.000 1.382 1 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 1 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 2 V N 1.911 121.704 119.914 -0.201 0.000 2.667 2 V HA 0.535 4.655 4.120 0.000 0.000 0.308 2 V C -1.267 174.722 176.094 -0.174 0.000 1.048 2 V CA -0.411 61.752 62.300 -0.228 0.000 0.928 2 V CB 1.636 33.090 31.823 -0.615 0.000 1.004 2 V HN 0.286 nan 8.190 nan 0.000 0.444 3 K N 4.058 124.398 120.400 -0.099 0.000 2.581 3 K HA 0.650 4.970 4.320 0.000 0.000 0.249 3 K C -1.714 174.851 176.600 -0.058 0.000 0.966 3 K CA -0.433 55.818 56.287 -0.060 0.000 0.811 3 K CB 1.638 34.115 32.500 -0.037 0.000 1.223 3 K HN 0.298 nan 8.250 nan 0.000 0.438 4 L N 2.662 123.859 121.223 -0.045 0.000 2.295 4 L HA 0.405 4.745 4.340 0.000 0.000 0.281 4 L C -0.841 176.009 176.870 -0.032 0.000 1.018 4 L CA -0.295 54.509 54.840 -0.060 0.000 0.841 4 L CB 1.365 43.382 42.059 -0.071 0.000 1.218 4 L HN 0.579 nan 8.230 nan 0.000 0.424 5 Q N 3.465 123.242 119.800 -0.039 0.000 2.372 5 Q HA 0.434 4.774 4.340 0.000 0.000 0.259 5 Q C -0.841 175.148 176.000 -0.018 0.000 0.993 5 Q CA -0.305 55.488 55.803 -0.017 0.000 0.854 5 Q CB 0.970 29.699 28.738 -0.015 0.000 1.231 5 Q HN 0.639 nan 8.270 nan 0.000 0.462 6 E N 1.361 121.565 120.200 0.008 0.000 2.222 6 E HA 0.827 5.177 4.350 0.000 0.000 0.267 6 E C -0.875 175.749 176.600 0.039 0.000 0.963 6 E CA -1.143 55.276 56.400 0.032 0.000 0.837 6 E CB 2.007 31.748 29.700 0.069 0.000 1.183 6 E HN 0.356 nan 8.360 nan 0.000 0.403 7 S N -0.828 114.898 115.700 0.044 0.000 2.578 7 S HA 0.614 5.084 4.470 0.000 0.000 0.272 7 S C -0.367 174.237 174.600 0.007 0.000 1.145 7 S CA 0.078 58.289 58.200 0.018 0.000 0.835 7 S CB 1.511 64.712 63.200 0.002 0.000 1.104 7 S HN 1.140 nan 8.310 nan 0.000 0.458 8 G N 0.932 109.717 108.800 -0.025 0.000 2.321 8 G HA2 0.075 4.035 3.960 0.000 0.000 0.174 8 G HA3 0.075 4.035 3.960 0.000 0.000 0.174 8 G C 0.448 175.288 174.900 -0.100 0.000 1.008 8 G CA 0.082 45.148 45.100 -0.056 0.000 0.739 8 G HN 1.159 nan 8.290 nan 0.000 0.502 9 G N -0.379 108.364 108.800 -0.096 0.000 2.539 9 G HA2 0.785 4.745 3.960 0.000 0.000 0.258 9 G HA3 0.785 4.745 3.960 0.000 0.000 0.258 9 G C 0.496 175.324 174.900 -0.120 0.000 1.202 9 G CA 0.415 45.435 45.100 -0.133 0.000 0.851 9 G HN 1.494 nan 8.290 nan 0.000 0.556 10 G N -1.006 107.716 108.800 -0.131 0.000 2.325 10 G HA2 0.506 4.466 3.960 0.000 0.000 0.295 10 G HA3 0.506 4.466 3.960 0.000 0.000 0.295 10 G C -1.885 172.961 174.900 -0.089 0.000 1.274 10 G CA -0.533 44.504 45.100 -0.104 0.000 0.857 10 G HN 1.250 nan 8.290 nan 0.000 0.499 11 L N 0.924 122.116 121.223 -0.052 0.000 2.296 11 L HA 0.838 5.178 4.340 0.000 0.000 0.286 11 L C -0.079 176.791 176.870 -0.000 0.000 1.023 11 L CA -0.928 53.907 54.840 -0.009 0.000 0.812 11 L CB 1.356 43.445 42.059 0.050 0.000 1.223 11 L HN 1.060 nan 8.230 nan 0.000 0.421 12 V N 1.789 121.704 119.914 0.001 0.000 3.007 12 V HA 0.603 4.723 4.120 0.000 0.000 0.311 12 V C -0.352 175.751 176.094 0.016 0.000 1.120 12 V CA -0.979 61.317 62.300 -0.007 0.000 0.980 12 V CB 1.437 33.232 31.823 -0.046 0.000 1.033 12 V HN 0.763 nan 8.190 nan 0.000 0.429 13 Q N 2.572 122.379 119.800 0.011 0.000 2.364 13 Q HA 0.406 4.746 4.340 0.000 0.000 0.267 13 Q C -2.561 173.447 176.000 0.013 0.000 0.999 13 Q CA -1.089 54.725 55.803 0.018 0.000 0.886 13 Q CB 0.941 29.684 28.738 0.008 0.000 1.243 13 Q HN 0.611 nan 8.270 nan 0.000 0.415 14 P HA 0.090 nan 4.420 nan 0.000 0.268 14 P C 0.094 177.401 177.300 0.011 0.000 1.205 14 P CA 1.105 64.218 63.100 0.022 0.000 0.771 14 P CB 0.727 32.443 31.700 0.027 0.000 0.858 15 G N 1.412 110.218 108.800 0.010 0.000 2.179 15 G HA2 -0.174 3.786 3.960 0.000 0.000 0.260 15 G HA3 -0.174 3.786 3.960 0.000 0.000 0.260 15 G C 0.662 175.556 174.900 -0.009 0.000 0.977 15 G CA -0.040 45.062 45.100 0.003 0.000 0.641 15 G HN 0.875 nan 8.290 nan 0.000 0.533 16 G N -0.582 108.209 108.800 -0.015 0.000 2.510 16 G HA2 0.606 4.566 3.960 0.000 0.000 0.280 16 G HA3 0.606 4.566 3.960 0.000 0.000 0.280 16 G C -0.059 174.809 174.900 -0.053 0.000 1.386 16 G CA 0.598 45.680 45.100 -0.031 0.000 1.047 16 G HN 0.879 nan 8.290 nan 0.000 0.527 17 S N -0.813 114.845 115.700 -0.071 0.000 2.513 17 S HA 0.658 5.128 4.470 0.000 0.000 0.299 17 S C -0.604 173.915 174.600 -0.135 0.000 1.087 17 S CA -0.375 57.762 58.200 -0.105 0.000 1.012 17 S CB 1.702 64.845 63.200 -0.094 0.000 1.044 17 S HN 0.581 nan 8.310 nan 0.000 0.485 18 M N 2.719 122.201 119.600 -0.196 0.000 2.550 18 M HA 0.567 5.047 4.480 0.000 0.000 0.292 18 M C -1.774 174.365 176.300 -0.269 0.000 1.221 18 M CA -0.428 54.729 55.300 -0.238 0.000 0.873 18 M CB 1.873 34.285 32.600 -0.313 0.000 1.727 18 M HN 0.495 nan 8.290 nan 0.000 0.459 19 K N 3.923 124.183 120.400 -0.234 0.000 2.581 19 K HA 0.537 4.857 4.320 0.000 0.000 0.249 19 K C -2.377 174.113 176.600 -0.183 0.000 0.966 19 K CA -0.424 55.739 56.287 -0.207 0.000 0.811 19 K CB 1.229 33.660 32.500 -0.115 0.000 1.223 19 K HN 0.701 nan 8.250 nan 0.000 0.438 20 L N 2.211 123.282 121.223 -0.253 0.000 2.329 20 L HA 0.473 4.813 4.340 0.000 0.000 0.279 20 L C 0.110 176.975 176.870 -0.008 0.000 1.014 20 L CA -0.338 54.394 54.840 -0.181 0.000 0.814 20 L CB 1.883 43.750 42.059 -0.321 0.000 1.257 20 L HN 0.546 nan 8.230 nan 0.000 0.424 21 S N 0.171 115.924 115.700 0.089 0.000 2.767 21 S HA 0.749 5.219 4.470 0.000 0.000 0.300 21 S C -0.996 173.688 174.600 0.140 0.000 1.123 21 S CA -0.644 57.590 58.200 0.055 0.000 0.992 21 S CB 1.921 65.097 63.200 -0.039 0.000 1.138 21 S HN 0.746 nan 8.310 nan 0.000 0.550 22 c N 1.372 119.957 118.600 -0.025 0.000 3.050 22 c HA 0.554 5.124 4.570 0.000 0.000 0.416 22 c C -1.135 172.868 174.090 -0.146 0.000 0.994 22 c CA -0.464 55.824 56.329 -0.068 0.000 1.222 22 c CB -0.100 42.327 42.510 -0.139 0.000 1.612 22 c HN 0.714 nan 8.230 nan 0.000 0.550 23 V N 6.805 126.650 119.914 -0.115 0.000 2.370 23 V HA 0.794 4.914 4.120 0.000 0.000 0.283 23 V C 0.588 176.615 176.094 -0.111 0.000 1.023 23 V CA 0.429 62.664 62.300 -0.108 0.000 0.857 23 V CB 1.454 33.238 31.823 -0.065 0.000 0.985 23 V HN 1.355 nan 8.190 nan 0.000 0.443 24 A N 5.224 127.968 122.820 -0.127 0.000 2.316 24 A HA 0.622 4.942 4.320 0.000 0.000 0.311 24 A C 0.301 177.883 177.584 -0.004 0.000 1.339 24 A CA -0.008 51.955 52.037 -0.123 0.000 0.960 24 A CB 0.498 19.328 19.000 -0.283 0.000 1.152 24 A HN 0.942 nan 8.150 nan 0.000 0.547 25 S N 2.247 117.944 115.700 -0.005 0.000 2.537 25 S HA 0.493 4.963 4.470 0.000 0.000 0.275 25 S C 1.319 175.941 174.600 0.038 0.000 1.272 25 S CA 0.579 58.787 58.200 0.013 0.000 1.050 25 S CB 0.433 63.627 63.200 -0.011 0.000 0.961 25 S HN 2.286 nan 8.310 nan 0.000 0.496 26 G N 3.547 112.365 108.800 0.030 0.000 2.296 26 G HA2 -0.276 3.684 3.960 0.000 0.000 0.282 26 G HA3 -0.276 3.684 3.960 0.000 0.000 0.282 26 G C -0.133 174.773 174.900 0.010 0.000 1.014 26 G CA 0.643 45.743 45.100 -0.001 0.000 0.812 26 G HN 0.817 nan 8.290 nan 0.000 0.508 27 F N 2.291 122.213 119.950 -0.047 0.000 2.300 27 F HA 0.506 5.033 4.527 0.000 0.000 0.364 27 F C 1.357 177.187 175.800 0.051 0.000 1.090 27 F CA -0.235 57.790 58.000 0.042 0.000 1.200 27 F CB 0.700 39.717 39.000 0.027 0.000 1.493 27 F HN 0.101 nan 8.300 nan 0.000 0.518 28 T N 1.183 115.467 114.554 -0.451 0.000 3.287 28 T HA 0.282 4.632 4.350 0.000 0.000 0.253 28 T C -0.019 174.422 174.700 -0.430 0.000 0.975 28 T CA -0.269 61.623 62.100 -0.346 0.000 0.912 28 T CB -1.183 67.505 68.868 -0.301 0.000 1.071 28 T HN 0.211 nan 8.240 nan 0.000 0.578 29 F N 2.033 121.792 119.950 -0.319 0.000 2.384 29 F HA 0.427 4.954 4.527 0.000 0.000 0.338 29 F C 1.542 177.481 175.800 0.231 0.000 1.103 29 F CA -1.416 56.561 58.000 -0.038 0.000 1.157 29 F CB 0.871 39.843 39.000 -0.047 0.000 1.167 29 F HN 0.081 nan 8.300 nan 0.000 0.529 30 N N 1.038 119.878 118.700 0.233 0.000 2.409 30 N HA -0.013 4.727 4.740 0.000 0.000 0.174 30 N C -0.664 174.741 175.510 -0.176 0.000 1.037 30 N CA 0.452 53.543 53.050 0.069 0.000 0.898 30 N CB 0.206 38.700 38.487 0.012 0.000 1.010 30 N HN 0.442 nan 8.380 nan 0.000 0.445 31 N N 0.481 119.113 118.700 -0.113 0.000 2.448 31 N HA 0.220 4.960 4.740 0.000 0.000 0.279 31 N C -1.520 173.907 175.510 -0.138 0.000 1.025 31 N CA -0.342 52.550 53.050 -0.264 0.000 0.898 31 N CB 1.448 39.848 38.487 -0.145 0.000 1.303 31 N HN 0.241 nan 8.380 nan 0.000 0.495 32 Y N -0.813 119.577 120.300 0.151 0.000 2.953 32 Y HA 0.709 5.259 4.550 0.000 0.000 0.321 32 Y C -1.655 174.370 175.900 0.208 0.000 1.514 32 Y CA -1.704 56.472 58.100 0.126 0.000 1.091 32 Y CB 1.019 39.618 38.460 0.232 0.000 1.700 32 Y HN 0.408 nan 8.280 nan 0.000 0.436 33 W N 0.718 122.318 121.300 0.499 0.000 3.256 33 W HA 0.786 5.446 4.660 0.000 0.000 0.324 33 W C -2.438 174.189 176.519 0.179 0.000 1.196 33 W CA -1.563 55.977 57.345 0.325 0.000 1.206 33 W CB 1.677 31.236 29.460 0.166 0.000 1.385 33 W HN 0.601 nan 8.180 nan 0.000 0.522 34 M N 3.309 123.270 119.600 0.602 0.000 2.321 34 M HA 0.415 4.895 4.480 0.000 0.000 0.315 34 M C -0.498 176.039 176.300 0.395 0.000 1.052 34 M CA -0.445 55.039 55.300 0.306 0.000 0.936 34 M CB 2.364 34.980 32.600 0.027 0.000 1.639 34 M HN 0.386 nan 8.290 nan 0.000 0.433 35 S N 1.373 117.259 115.700 0.310 0.000 2.634 35 S HA 0.751 5.221 4.470 0.000 0.000 0.296 35 S C -2.156 172.378 174.600 -0.111 0.000 1.104 35 S CA -0.515 57.833 58.200 0.246 0.000 0.920 35 S CB 1.329 64.749 63.200 0.368 0.000 1.111 35 S HN 0.606 nan 8.310 nan 0.000 0.493 36 W N 2.022 123.357 121.300 0.058 0.000 2.600 36 W HA 0.613 5.273 4.660 0.000 0.000 0.325 36 W C -0.906 175.567 176.519 -0.076 0.000 1.034 36 W CA -0.566 56.767 57.345 -0.019 0.000 1.226 36 W CB 1.537 31.002 29.460 0.009 0.000 1.379 36 W HN 0.462 nan 8.180 nan 0.000 0.466 37 V N 1.817 121.796 119.914 0.107 0.000 2.735 37 V HA 0.736 4.856 4.120 0.000 0.000 0.310 37 V C -0.318 175.801 176.094 0.041 0.000 1.061 37 V CA -1.418 60.939 62.300 0.094 0.000 0.913 37 V CB 1.564 33.445 31.823 0.096 0.000 1.005 37 V HN 0.628 nan 8.190 nan 0.000 0.428 38 R N 2.852 123.310 120.500 -0.070 0.000 2.807 38 R HA 0.736 5.076 4.340 0.000 0.000 0.276 38 R C -1.446 174.849 176.300 -0.008 0.000 0.979 38 R CA -0.633 55.299 56.100 -0.280 0.000 0.928 38 R CB 2.670 32.556 30.300 -0.689 0.000 1.191 38 R HN 0.931 nan 8.270 nan 0.000 0.471 39 Q N 1.497 121.302 119.800 0.008 0.000 2.331 39 Q HA 0.444 4.784 4.340 0.000 0.000 0.272 39 Q C -1.960 174.097 176.000 0.095 0.000 1.062 39 Q CA -0.597 55.284 55.803 0.130 0.000 0.806 39 Q CB 2.220 31.141 28.738 0.305 0.000 1.312 39 Q HN 0.899 nan 8.270 nan 0.000 0.431 40 S N 1.849 117.607 115.700 0.096 0.000 2.570 40 S HA 0.339 4.809 4.470 0.000 0.000 0.286 40 S C -2.712 171.939 174.600 0.084 0.000 1.143 40 S CA -0.930 57.324 58.200 0.090 0.000 0.921 40 S CB 1.583 64.833 63.200 0.084 0.000 1.108 40 S HN 0.512 nan 8.310 nan 0.000 0.456 41 P HA -0.137 nan 4.420 nan 0.000 0.224 41 P C 1.290 178.629 177.300 0.064 0.000 1.142 41 P CA 1.369 64.513 63.100 0.073 0.000 0.778 41 P CB 0.045 31.790 31.700 0.075 0.000 0.764 42 E N 1.177 121.416 120.200 0.065 0.000 2.347 42 E HA -0.157 4.193 4.350 0.000 0.000 0.196 42 E C 1.120 177.750 176.600 0.051 0.000 1.008 42 E CA 0.929 57.363 56.400 0.056 0.000 0.852 42 E CB -0.223 29.512 29.700 0.059 0.000 0.783 42 E HN 0.294 nan 8.360 nan 0.000 0.505 43 K N -1.308 119.125 120.400 0.055 0.000 2.612 43 K HA 0.269 4.589 4.320 0.000 0.000 0.199 43 K C 0.701 177.337 176.600 0.061 0.000 1.520 43 K CA -0.120 56.198 56.287 0.052 0.000 1.039 43 K CB 0.633 33.160 32.500 0.045 0.000 1.286 43 K HN 0.150 nan 8.250 nan 0.000 0.622 44 G N 2.325 111.167 108.800 0.070 0.000 2.598 44 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 44 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 44 G C -0.726 174.236 174.900 0.104 0.000 1.302 44 G CA -0.214 44.937 45.100 0.083 0.000 0.903 44 G HN 0.150 nan 8.290 nan 0.000 0.575 45 L N 1.813 123.111 121.223 0.125 0.000 2.281 45 L HA 0.554 4.894 4.340 0.000 0.000 0.285 45 L C 0.557 177.519 176.870 0.153 0.000 1.074 45 L CA -0.029 54.914 54.840 0.172 0.000 0.817 45 L CB 0.793 42.977 42.059 0.208 0.000 1.168 45 L HN 0.832 nan 8.230 nan 0.000 0.434 46 E N 3.310 123.594 120.200 0.139 0.000 2.290 46 E HA 0.160 4.510 4.350 0.000 0.000 0.274 46 E C -1.393 175.294 176.600 0.145 0.000 0.889 46 E CA -0.954 55.528 56.400 0.136 0.000 0.760 46 E CB 1.032 30.782 29.700 0.084 0.000 1.206 46 E HN 0.422 nan 8.360 nan 0.000 0.419 47 W N 4.950 126.262 121.300 0.021 0.000 2.210 47 W HA 0.247 4.907 4.660 0.000 0.000 0.330 47 W C 0.383 176.909 176.519 0.013 0.000 1.334 47 W CA 0.604 57.955 57.345 0.011 0.000 1.227 47 W CB 1.295 30.746 29.460 -0.016 0.000 1.178 47 W HN 0.537 nan 8.180 nan 0.000 0.560 48 V N 2.266 121.629 119.914 -0.917 0.000 2.948 48 V HA 0.701 4.821 4.120 0.000 0.000 0.234 48 V C 0.368 175.794 176.094 -1.113 0.000 1.205 48 V CA 0.413 62.227 62.300 -0.810 0.000 1.234 48 V CB -0.583 31.073 31.823 -0.278 0.000 1.020 48 V HN 0.939 nan 8.190 nan 0.000 0.491 49 A N -0.130 122.156 122.820 -0.890 0.000 2.549 49 A HA 0.813 5.133 4.320 0.000 0.000 0.297 49 A C -1.112 176.469 177.584 -0.006 0.000 1.061 49 A CA -0.339 51.390 52.037 -0.513 0.000 0.690 49 A CB 1.884 20.793 19.000 -0.152 0.000 1.287 49 A HN 0.520 nan 8.150 nan 0.000 0.402 50 E N 1.524 121.814 120.200 0.151 0.000 2.290 50 E HA 0.611 4.961 4.350 0.000 0.000 0.274 50 E C -1.873 174.857 176.600 0.215 0.000 0.889 50 E CA -0.432 56.165 56.400 0.328 0.000 0.760 50 E CB 1.767 31.712 29.700 0.407 0.000 1.206 50 E HN 0.683 nan 8.360 nan 0.000 0.419 51 I N 3.381 124.120 120.570 0.282 0.000 2.603 51 I HA 0.546 4.716 4.170 0.000 0.000 0.300 51 I C -1.022 175.342 176.117 0.411 0.000 1.017 51 I CA -0.898 60.583 61.300 0.300 0.000 1.098 51 I CB 1.385 39.571 38.000 0.310 0.000 1.279 51 I HN 0.535 nan 8.210 nan 0.000 0.437 52 R N 6.378 127.119 120.500 0.402 0.000 2.510 52 R HA 0.398 4.738 4.340 0.000 0.000 0.287 52 R C -2.076 174.337 176.300 0.189 0.000 1.084 52 R CA -0.729 55.589 56.100 0.365 0.000 0.934 52 R CB 1.698 32.175 30.300 0.296 0.000 1.201 52 R HN 0.520 nan 8.270 nan 0.000 0.431 53 L N 4.744 125.965 121.223 -0.003 0.000 2.297 53 L HA 0.488 4.828 4.340 0.000 0.000 0.277 53 L C -1.283 175.357 176.870 -0.384 0.000 1.040 53 L CA -0.294 54.300 54.840 -0.411 0.000 0.867 53 L CB 0.808 42.479 42.059 -0.646 0.000 1.244 53 L HN 0.505 nan 8.230 nan 0.000 0.433 54 N N 2.033 120.593 118.700 -0.234 0.000 2.443 54 N HA 0.320 5.060 4.740 0.000 0.000 0.295 54 N C -0.549 174.852 175.510 -0.182 0.000 1.076 54 N CA -0.218 52.735 53.050 -0.160 0.000 0.919 54 N CB 1.603 40.047 38.487 -0.072 0.000 1.176 54 N HN 0.562 nan 8.380 nan 0.000 0.487 55 S N 2.313 117.921 115.700 -0.153 0.000 3.298 55 S HA -0.145 4.325 4.470 0.000 0.000 0.389 55 S C -0.376 174.154 174.600 -0.117 0.000 1.186 55 S CA 0.856 58.978 58.200 -0.130 0.000 1.034 55 S CB -0.642 62.505 63.200 -0.089 0.000 0.735 55 S HN 0.790 nan 8.310 nan 0.000 0.510 56 D N 2.305 122.624 120.400 -0.134 0.000 3.508 56 D HA -0.227 4.413 4.640 0.000 0.000 0.232 56 D C -0.560 175.672 176.300 -0.114 0.000 1.131 56 D CA 1.549 55.486 54.000 -0.105 0.000 1.040 56 D CB -1.372 39.398 40.800 -0.051 0.000 0.879 56 D HN 0.872 nan 8.370 nan 0.000 0.407 57 N N 1.800 120.380 118.700 -0.200 0.000 5.360 57 N HA 0.325 5.065 4.740 0.000 0.000 0.154 57 N C -2.216 173.132 175.510 -0.269 0.000 1.009 57 N CA -0.659 52.308 53.050 -0.139 0.000 1.167 57 N CB 0.257 38.699 38.487 -0.075 0.000 1.517 57 N HN 0.075 nan 8.380 nan 0.000 0.911 58 F N 2.319 122.299 119.950 0.050 0.000 2.646 58 F HA 0.678 5.205 4.527 0.000 0.000 0.364 58 F C -0.208 175.617 175.800 0.042 0.000 1.137 58 F CA -0.633 57.407 58.000 0.066 0.000 1.085 58 F CB 1.848 40.894 39.000 0.077 0.000 1.331 58 F HN 0.588 nan 8.300 nan 0.000 0.472 59 A N 2.745 125.693 122.820 0.212 0.000 2.316 59 A HA 0.662 4.982 4.320 0.000 0.000 0.324 59 A C 0.047 177.574 177.584 -0.095 0.000 1.375 59 A CA -0.495 51.580 52.037 0.063 0.000 0.882 59 A CB 0.032 19.120 19.000 0.146 0.000 1.152 59 A HN 0.533 nan 8.150 nan 0.000 0.512 60 T N 0.792 115.205 114.554 -0.235 0.000 2.874 60 T HA 0.701 5.051 4.350 0.000 0.000 0.281 60 T C -0.404 173.817 174.700 -0.798 0.000 0.994 60 T CA -0.280 61.633 62.100 -0.311 0.000 1.015 60 T CB 0.709 69.506 68.868 -0.118 0.000 1.028 60 T HN 0.712 nan 8.240 nan 0.000 0.523 61 H N -0.930 117.955 119.070 -0.308 0.000 3.079 61 H HA 0.537 5.093 4.556 0.000 0.000 0.356 61 H C -1.553 173.483 175.328 -0.487 0.000 1.221 61 H CA -0.704 55.238 56.048 -0.176 0.000 1.185 61 H CB 1.259 31.092 29.762 0.119 0.000 1.882 61 H HN 0.684 nan 8.280 nan 0.000 0.543 62 Y N -0.320 120.095 120.300 0.192 0.000 2.677 62 Y HA 0.778 5.328 4.550 0.000 0.000 0.334 62 Y C 0.151 176.039 175.900 -0.020 0.000 1.154 62 Y CA -0.961 57.088 58.100 -0.085 0.000 1.070 62 Y CB 1.078 39.474 38.460 -0.108 0.000 1.294 62 Y HN 0.749 nan 8.280 nan 0.000 0.475 63 A N 0.163 122.992 122.820 0.014 0.000 3.158 63 A HA 0.424 4.744 4.320 0.000 0.000 0.217 63 A C 1.396 178.979 177.584 -0.000 0.000 1.469 63 A CA 0.184 52.252 52.037 0.052 0.000 0.885 63 A CB 0.178 19.193 19.000 0.025 0.000 1.662 63 A HN 0.808 nan 8.150 nan 0.000 0.512 64 E N 0.179 120.375 120.200 -0.007 0.000 2.028 64 E HA -0.104 4.246 4.350 0.000 0.000 0.191 64 E C 1.523 178.066 176.600 -0.096 0.000 0.988 64 E CA 1.845 58.225 56.400 -0.033 0.000 0.799 64 E CB -0.625 29.069 29.700 -0.011 0.000 0.755 64 E HN 0.352 nan 8.360 nan 0.000 0.447 65 S N -0.073 115.552 115.700 -0.126 0.000 2.571 65 S HA -0.039 4.432 4.470 0.000 0.000 0.245 65 S C 1.337 175.707 174.600 -0.384 0.000 0.976 65 S CA 1.069 59.149 58.200 -0.200 0.000 0.954 65 S CB -0.149 62.940 63.200 -0.186 0.000 0.756 65 S HN 0.456 nan 8.310 nan 0.000 0.535 66 V N -4.000 115.691 119.914 -0.371 0.000 3.487 66 V HA 0.328 4.448 4.120 0.000 0.000 0.263 66 V C 0.190 176.078 176.094 -0.345 0.000 1.722 66 V CA -0.559 61.396 62.300 -0.575 0.000 1.066 66 V CB -0.471 30.884 31.823 -0.778 0.000 0.905 66 V HN 0.080 nan 8.190 nan 0.000 0.387 67 K N 2.371 122.642 120.400 -0.214 0.000 2.320 67 K HA 0.291 4.611 4.320 0.000 0.000 0.269 67 K C 1.357 177.849 176.600 -0.180 0.000 1.182 67 K CA 1.398 57.579 56.287 -0.176 0.000 1.190 67 K CB -0.573 31.882 32.500 -0.075 0.000 0.850 67 K HN 1.052 nan 8.250 nan 0.000 0.467 68 G N 3.283 111.942 108.800 -0.235 0.000 2.194 68 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 68 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 68 G C 0.776 175.621 174.900 -0.092 0.000 0.987 68 G CA 0.244 45.252 45.100 -0.153 0.000 0.635 68 G HN 0.623 nan 8.290 nan 0.000 0.520 69 K N -1.073 119.290 120.400 -0.062 0.000 2.313 69 K HA 0.363 4.683 4.320 0.000 0.000 0.197 69 K C 0.055 176.880 176.600 0.375 0.000 1.061 69 K CA 0.468 56.828 56.287 0.121 0.000 0.980 69 K CB 0.471 33.052 32.500 0.134 0.000 0.888 69 K HN 0.255 nan 8.250 nan 0.000 0.502 70 F N 1.392 121.235 119.950 -0.179 0.000 2.561 70 F HA 0.509 5.036 4.527 0.000 0.000 0.321 70 F C 0.076 175.741 175.800 -0.225 0.000 1.065 70 F CA -2.350 55.552 58.000 -0.162 0.000 0.934 70 F CB 1.161 40.103 39.000 -0.098 0.000 1.215 70 F HN -0.128 nan 8.300 nan 0.000 0.471 71 I N 0.782 121.389 120.570 0.060 0.000 2.722 71 I HA 0.568 4.738 4.170 0.000 0.000 0.295 71 I C -1.498 174.724 176.117 0.174 0.000 1.161 71 I CA -0.847 60.507 61.300 0.090 0.000 1.032 71 I CB 2.570 40.558 38.000 -0.020 0.000 1.244 71 I HN 0.215 nan 8.210 nan 0.000 0.421 72 I N 3.337 124.098 120.570 0.318 0.000 2.385 72 I HA 0.465 4.635 4.170 0.000 0.000 0.294 72 I C 0.207 176.411 176.117 0.146 0.000 0.988 72 I CA -0.005 61.422 61.300 0.211 0.000 1.265 72 I CB 1.610 39.739 38.000 0.215 0.000 1.388 72 I HN 0.777 nan 8.210 nan 0.000 0.480 73 S N 6.232 122.024 115.700 0.153 0.000 2.569 73 S HA 0.656 5.126 4.470 0.000 0.000 0.280 73 S C -0.785 173.930 174.600 0.191 0.000 1.111 73 S CA -0.654 57.605 58.200 0.099 0.000 0.887 73 S CB 2.031 65.258 63.200 0.045 0.000 1.095 73 S HN 0.634 nan 8.310 nan 0.000 0.476 74 R N 2.927 123.453 120.500 0.043 0.000 2.921 74 R HA 0.382 4.722 4.340 0.000 0.000 0.269 74 R C -2.303 174.025 176.300 0.046 0.000 1.696 74 R CA -0.146 56.003 56.100 0.083 0.000 1.161 74 R CB 0.246 30.563 30.300 0.028 0.000 1.337 74 R HN 0.775 nan 8.270 nan 0.000 0.496 75 D N 1.719 122.267 120.400 0.248 0.000 2.312 75 D HA 0.170 4.810 4.640 0.000 0.000 0.229 75 D C -0.673 175.794 176.300 0.278 0.000 1.337 75 D CA -0.220 53.897 54.000 0.196 0.000 0.964 75 D CB 1.214 42.056 40.800 0.070 0.000 1.456 75 D HN 0.342 nan 8.370 nan 0.000 0.547 76 D N 0.308 120.838 120.400 0.217 0.000 3.213 76 D HA 0.318 4.958 4.640 0.000 0.000 0.229 76 D C 0.953 177.335 176.300 0.136 0.000 1.179 76 D CA -0.044 54.060 54.000 0.172 0.000 1.218 76 D CB 0.935 41.803 40.800 0.114 0.000 0.950 76 D HN 0.190 nan 8.370 nan 0.000 0.232 77 S N -1.615 114.158 115.700 0.121 0.000 2.694 77 S HA 0.238 4.708 4.470 0.000 0.000 0.225 77 S C 0.047 174.740 174.600 0.156 0.000 1.012 77 S CA 0.265 58.539 58.200 0.122 0.000 0.896 77 S CB 0.264 63.522 63.200 0.097 0.000 0.838 77 S HN 0.082 nan 8.310 nan 0.000 0.604 78 K N 0.587 121.073 120.400 0.144 0.000 2.992 78 K HA 0.569 4.889 4.320 0.000 0.000 0.178 78 K C -0.428 176.260 176.600 0.145 0.000 1.122 78 K CA -0.066 56.329 56.287 0.181 0.000 0.926 78 K CB 1.010 33.634 32.500 0.206 0.000 1.121 78 K HN 0.137 nan 8.250 nan 0.000 0.610 79 S N -0.240 115.519 115.700 0.099 0.000 3.798 79 S HA 0.256 4.726 4.470 0.000 0.000 0.227 79 S C -0.388 174.178 174.600 -0.058 0.000 1.126 79 S CA -0.218 58.001 58.200 0.033 0.000 1.030 79 S CB 0.288 63.505 63.200 0.028 0.000 1.189 79 S HN 0.345 nan 8.310 nan 0.000 0.464 80 R N 1.249 121.698 120.500 -0.084 0.000 2.457 80 R HA 0.552 4.892 4.340 0.000 0.000 0.284 80 R C -0.922 175.201 176.300 -0.296 0.000 1.024 80 R CA -0.259 55.688 56.100 -0.254 0.000 1.025 80 R CB 1.090 31.163 30.300 -0.378 0.000 1.063 80 R HN 0.272 nan 8.270 nan 0.000 0.493 81 L N 2.712 123.737 121.223 -0.329 0.000 2.346 81 L HA 0.496 4.836 4.340 0.000 0.000 0.274 81 L C -1.440 175.368 176.870 -0.103 0.000 1.007 81 L CA -0.988 53.804 54.840 -0.081 0.000 0.818 81 L CB 1.440 43.533 42.059 0.057 0.000 1.284 81 L HN 0.601 nan 8.230 nan 0.000 0.424 82 Y N 4.172 124.596 120.300 0.206 0.000 2.329 82 Y HA 0.339 4.889 4.550 0.000 0.000 0.328 82 Y C -0.427 175.432 175.900 -0.068 0.000 0.992 82 Y CA -0.695 57.453 58.100 0.079 0.000 1.151 82 Y CB 1.832 40.293 38.460 0.002 0.000 1.150 82 Y HN 0.324 nan 8.280 nan 0.000 0.450 83 L N 4.596 125.672 121.223 -0.245 0.000 2.259 83 L HA 0.376 4.716 4.340 0.000 0.000 0.288 83 L C -0.355 176.280 176.870 -0.392 0.000 1.051 83 L CA -0.208 54.295 54.840 -0.561 0.000 0.824 83 L CB 0.753 41.971 42.059 -1.403 0.000 1.206 83 L HN 0.593 nan 8.230 nan 0.000 0.429 84 Q N 6.953 126.609 119.800 -0.239 0.000 2.406 84 Q HA 0.329 4.669 4.340 0.000 0.000 0.242 84 Q C -1.000 174.805 176.000 -0.325 0.000 1.036 84 Q CA -0.253 55.407 55.803 -0.238 0.000 0.904 84 Q CB 0.864 29.517 28.738 -0.143 0.000 1.244 84 Q HN 0.761 nan 8.270 nan 0.000 0.478 85 M N 2.239 121.524 119.600 -0.525 0.000 2.149 85 M HA 0.503 4.983 4.480 0.000 0.000 0.342 85 M C -1.206 174.859 176.300 -0.390 0.000 1.068 85 M CA -0.826 54.012 55.300 -0.768 0.000 0.991 85 M CB 0.988 32.517 32.600 -1.785 0.000 1.596 85 M HN 0.233 nan 8.290 nan 0.000 0.439 86 N N 0.253 118.852 118.700 -0.169 0.000 2.697 86 N HA 0.544 5.284 4.740 0.000 0.000 0.272 86 N C -0.558 174.954 175.510 0.003 0.000 1.381 86 N CA -0.957 52.042 53.050 -0.086 0.000 0.797 86 N CB 1.376 39.817 38.487 -0.076 0.000 1.523 86 N HN 0.710 nan 8.380 nan 0.000 0.518 87 S N -1.454 114.243 115.700 -0.005 0.000 3.521 87 S HA -0.154 4.316 4.470 0.000 0.000 0.328 87 S C -0.215 174.415 174.600 0.050 0.000 1.165 87 S CA 0.146 58.357 58.200 0.018 0.000 0.941 87 S CB -1.783 61.429 63.200 0.019 0.000 0.951 87 S HN 0.493 nan 8.310 nan 0.000 0.539 88 L N 0.910 122.160 121.223 0.045 0.000 2.578 88 L HA 0.110 4.450 4.340 0.000 0.000 0.279 88 L C 0.953 177.862 176.870 0.065 0.000 1.227 88 L CA 0.763 55.649 54.840 0.077 0.000 0.900 88 L CB 0.154 42.221 42.059 0.013 0.000 1.144 88 L HN 0.340 nan 8.230 nan 0.000 0.496 89 R N 2.125 122.678 120.500 0.087 0.000 2.843 89 R HA 0.554 4.894 4.340 0.000 0.000 0.232 89 R C 0.876 177.218 176.300 0.070 0.000 1.305 89 R CA 0.083 56.221 56.100 0.063 0.000 1.096 89 R CB 1.230 31.562 30.300 0.053 0.000 1.455 89 R HN 0.642 nan 8.270 nan 0.000 0.520 90 A N 0.680 123.536 122.820 0.060 0.000 2.015 90 A HA -0.073 4.247 4.320 0.000 0.000 0.219 90 A C 0.992 178.622 177.584 0.077 0.000 1.163 90 A CA 1.335 53.412 52.037 0.067 0.000 0.646 90 A CB -0.325 18.709 19.000 0.057 0.000 0.806 90 A HN 0.760 nan 8.150 nan 0.000 0.448 91 E N 0.518 120.761 120.200 0.072 0.000 2.437 91 E HA 0.060 4.410 4.350 0.000 0.000 0.189 91 E C 0.052 176.713 176.600 0.102 0.000 1.054 91 E CA 0.154 56.598 56.400 0.074 0.000 0.874 91 E CB 0.181 29.911 29.700 0.050 0.000 1.011 91 E HN 0.443 nan 8.360 nan 0.000 0.474 92 D N 0.345 120.829 120.400 0.140 0.000 2.349 92 D HA 0.010 4.650 4.640 0.000 0.000 0.214 92 D C -0.114 176.344 176.300 0.263 0.000 1.063 92 D CA 0.283 54.425 54.000 0.235 0.000 0.847 92 D CB 0.377 41.364 40.800 0.311 0.000 0.933 92 D HN 0.030 nan 8.370 nan 0.000 0.513 93 T N 0.724 115.383 114.554 0.174 0.000 2.870 93 T HA 0.504 4.854 4.350 0.000 0.000 0.300 93 T C 0.603 175.417 174.700 0.189 0.000 0.989 93 T CA -0.056 62.138 62.100 0.156 0.000 1.139 93 T CB 1.555 70.488 68.868 0.108 0.000 0.920 93 T HN 0.213 nan 8.240 nan 0.000 0.537 94 G N 1.963 110.903 108.800 0.234 0.000 2.321 94 G HA2 0.469 4.429 3.960 0.000 0.000 0.296 94 G HA3 0.469 4.429 3.960 0.000 0.000 0.296 94 G C -2.047 172.995 174.900 0.236 0.000 1.287 94 G CA -0.923 44.295 45.100 0.198 0.000 0.846 94 G HN 0.594 nan 8.290 nan 0.000 0.508 95 I N 0.341 120.968 120.570 0.096 0.000 2.412 95 I HA 0.556 4.726 4.170 0.000 0.000 0.296 95 I C -1.050 174.971 176.117 -0.161 0.000 0.987 95 I CA -0.725 60.563 61.300 -0.020 0.000 1.180 95 I CB 1.631 39.522 38.000 -0.181 0.000 1.340 95 I HN 0.359 nan 8.210 nan 0.000 0.455 96 Y N 5.495 125.579 120.300 -0.360 0.000 2.360 96 Y HA 0.594 5.144 4.550 0.000 0.000 0.337 96 Y C -0.812 174.967 175.900 -0.201 0.000 1.039 96 Y CA -1.181 56.805 58.100 -0.190 0.000 1.109 96 Y CB 0.984 39.501 38.460 0.096 0.000 1.201 96 Y HN 0.342 nan 8.280 nan 0.000 0.458 97 Y N 0.730 121.174 120.300 0.240 0.000 2.425 97 Y HA 0.551 5.101 4.550 0.000 0.000 0.344 97 Y C -0.243 175.477 175.900 -0.301 0.000 0.969 97 Y CA -1.741 56.381 58.100 0.037 0.000 1.052 97 Y CB 1.083 39.599 38.460 0.093 0.000 1.215 97 Y HN 0.627 nan 8.280 nan 0.000 0.451 98 c N 1.664 120.027 118.600 -0.396 0.000 2.369 98 c HA 0.813 5.383 4.570 0.000 0.000 0.358 98 c C 0.238 173.955 174.090 -0.622 0.000 1.274 98 c CA -1.120 54.709 56.329 -0.832 0.000 1.935 98 c CB 0.333 42.190 42.510 -1.089 0.000 2.431 98 c HN 0.794 nan 8.230 nan 0.000 0.545 99 V N 5.232 124.751 119.914 -0.659 0.000 2.628 99 V HA 0.895 5.015 4.120 0.000 0.000 0.306 99 V C -0.861 174.997 176.094 -0.394 0.000 1.045 99 V CA -0.408 61.469 62.300 -0.704 0.000 0.905 99 V CB 1.633 32.855 31.823 -1.001 0.000 0.997 99 V HN 1.054 nan 8.190 nan 0.000 0.436 100 L N 5.759 126.705 121.223 -0.461 0.000 2.424 100 L HA 0.853 5.193 4.340 0.000 0.000 0.258 100 L C -0.952 175.438 176.870 -0.800 0.000 0.995 100 L CA -0.445 54.014 54.840 -0.635 0.000 0.821 100 L CB 2.020 43.769 42.059 -0.517 0.000 1.383 100 L HN 0.944 nan 8.230 nan 0.000 0.410 101 R N 4.028 123.886 120.500 -1.070 0.000 2.563 101 R HA 0.541 4.881 4.340 0.000 0.000 0.262 101 R C -3.092 172.871 176.300 -0.563 0.000 1.128 101 R CA -1.193 54.393 56.100 -0.857 0.000 0.969 101 R CB 2.551 32.238 30.300 -1.021 0.000 1.251 101 R HN 0.558 nan 8.270 nan 0.000 0.442 102 P HA 0.132 nan 4.420 nan 0.000 0.277 102 P C -0.247 177.102 177.300 0.082 0.000 1.240 102 P CA -0.407 62.615 63.100 -0.131 0.000 0.798 102 P CB 0.957 32.306 31.700 -0.584 0.000 0.979 103 L N 2.682 123.952 121.223 0.078 0.000 2.505 103 L HA 0.160 4.500 4.340 0.000 0.000 0.279 103 L C -0.075 176.728 176.870 -0.112 0.000 1.211 103 L CA 0.432 55.295 54.840 0.039 0.000 1.059 103 L CB -1.355 40.701 42.059 -0.005 0.000 1.340 103 L HN 0.276 nan 8.230 nan 0.000 0.447 104 F N -0.299 119.691 119.950 0.067 0.000 2.578 104 F HA 0.168 4.695 4.527 0.000 0.000 0.311 104 F C 0.632 176.510 175.800 0.131 0.000 1.094 104 F CA -0.747 57.313 58.000 0.101 0.000 0.923 104 F CB 1.376 40.431 39.000 0.090 0.000 1.230 104 F HN 0.103 nan 8.300 nan 0.000 0.450 105 Y N 2.280 122.693 120.300 0.189 0.000 2.097 105 Y HA -0.142 4.408 4.550 0.000 0.000 0.282 105 Y C 0.002 175.990 175.900 0.147 0.000 1.152 105 Y CA 1.744 59.882 58.100 0.062 0.000 1.136 105 Y CB -0.096 38.310 38.460 -0.090 0.000 0.975 105 Y HN 0.362 nan 8.280 nan 0.000 0.498 106 Y N 0.543 120.931 120.300 0.148 0.000 2.335 106 Y HA 0.625 5.175 4.550 0.000 0.000 0.339 106 Y C -0.137 175.770 175.900 0.012 0.000 0.987 106 Y CA -1.443 56.658 58.100 0.001 0.000 1.140 106 Y CB 0.830 39.343 38.460 0.088 0.000 1.173 106 Y HN 0.174 nan 8.280 nan 0.000 0.486 107 A N 2.824 125.711 122.820 0.111 0.000 2.582 107 A HA 0.556 4.876 4.320 0.000 0.000 0.297 107 A C -1.941 175.567 177.584 -0.126 0.000 1.059 107 A CA -0.632 51.386 52.037 -0.032 0.000 0.705 107 A CB 1.080 20.071 19.000 -0.016 0.000 1.279 107 A HN 0.441 nan 8.150 nan 0.000 0.404 108 V N 2.435 122.215 119.914 -0.224 0.000 2.509 108 V HA 0.529 4.649 4.120 0.000 0.000 0.284 108 V C -0.637 175.113 176.094 -0.572 0.000 1.047 108 V CA -0.208 61.913 62.300 -0.298 0.000 0.952 108 V CB 1.289 32.963 31.823 -0.247 0.000 0.988 108 V HN 1.037 nan 8.190 nan 0.000 0.469 109 D N 5.059 125.207 120.400 -0.419 0.000 2.294 109 D HA 0.337 4.977 4.640 0.000 0.000 0.250 109 D C -1.097 174.926 176.300 -0.462 0.000 1.058 109 D CA -0.145 53.571 54.000 -0.474 0.000 0.950 109 D CB 0.665 41.411 40.800 -0.090 0.000 1.158 109 D HN 0.382 nan 8.370 nan 0.000 0.453 110 Y N -0.997 119.326 120.300 0.039 0.000 2.409 110 Y HA 0.525 5.075 4.550 0.000 0.000 0.339 110 Y C -0.519 175.485 175.900 0.173 0.000 1.033 110 Y CA -0.901 57.253 58.100 0.090 0.000 1.094 110 Y CB 1.362 39.814 38.460 -0.013 0.000 1.210 110 Y HN 0.321 nan 8.280 nan 0.000 0.456 111 W N 0.455 121.768 121.300 0.022 0.000 2.936 111 W HA 0.698 5.358 4.660 0.000 0.000 0.338 111 W C 0.290 176.798 176.519 -0.018 0.000 1.121 111 W CA -1.326 55.999 57.345 -0.034 0.000 1.209 111 W CB 1.713 31.123 29.460 -0.082 0.000 1.420 111 W HN 0.693 nan 8.180 nan 0.000 0.516 112 G N 0.506 109.414 108.800 0.180 0.000 2.531 112 G HA2 0.200 4.160 3.960 0.000 0.000 0.281 112 G HA3 0.200 4.160 3.960 0.000 0.000 0.281 112 G C 0.213 175.244 174.900 0.218 0.000 1.382 112 G CA -0.082 45.098 45.100 0.133 0.000 1.045 112 G HN 0.396 nan 8.290 nan 0.000 0.533 113 Q N -0.915 119.004 119.800 0.197 0.000 2.200 113 Q HA 0.283 4.623 4.340 0.000 0.000 0.197 113 Q C 0.996 177.248 176.000 0.420 0.000 0.953 113 Q CA 1.325 57.271 55.803 0.239 0.000 0.851 113 Q CB 0.113 28.937 28.738 0.145 0.000 0.938 113 Q HN 1.250 nan 8.270 nan 0.000 0.488 114 G N 0.141 109.122 108.800 0.302 0.000 2.515 114 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 114 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 114 G C -0.908 174.058 174.900 0.110 0.000 1.274 114 G CA -0.330 44.906 45.100 0.228 0.000 0.874 114 G HN 0.233 nan 8.290 nan 0.000 0.631 115 T N -1.273 113.316 114.554 0.058 0.000 2.886 115 T HA 0.732 5.082 4.350 0.000 0.000 0.292 115 T C 0.301 174.984 174.700 -0.028 0.000 1.012 115 T CA 0.076 62.181 62.100 0.008 0.000 0.982 115 T CB 1.783 70.643 68.868 -0.014 0.000 1.018 115 T HN 1.671 nan 8.240 nan 0.000 0.451 116 S N 1.306 116.980 115.700 -0.042 0.000 2.585 116 S HA 0.522 4.992 4.470 0.000 0.000 0.273 116 S C -0.386 174.152 174.600 -0.105 0.000 1.339 116 S CA -0.453 57.716 58.200 -0.051 0.000 1.028 116 S CB 0.214 63.380 63.200 -0.057 0.000 0.906 116 S HN 0.635 nan 8.310 nan 0.000 0.528 117 V N 4.166 124.015 119.914 -0.108 0.000 2.524 117 V HA 0.418 4.538 4.120 0.000 0.000 0.297 117 V C -0.637 175.408 176.094 -0.082 0.000 1.035 117 V CA -0.637 61.557 62.300 -0.177 0.000 0.867 117 V CB 1.987 33.566 31.823 -0.408 0.000 1.004 117 V HN 1.046 nan 8.190 nan 0.000 0.426 118 T N 4.007 118.516 114.554 -0.076 0.000 2.792 118 T HA 0.587 4.937 4.350 0.000 0.000 0.280 118 T C -0.429 174.275 174.700 0.007 0.000 0.990 118 T CA -0.563 61.517 62.100 -0.034 0.000 0.960 118 T CB 1.785 70.591 68.868 -0.104 0.000 0.939 118 T HN 0.253 nan 8.240 nan 0.000 0.439 119 V N 3.033 122.977 119.914 0.052 0.000 2.293 119 V HA 0.700 4.820 4.120 0.000 0.000 0.275 119 V C 0.086 176.250 176.094 0.117 0.000 1.021 119 V CA -0.232 62.108 62.300 0.066 0.000 0.815 119 V CB 0.800 32.656 31.823 0.055 0.000 1.025 119 V HN 0.990 nan 8.190 nan 0.000 0.448 120 S N 2.343 118.130 115.700 0.146 0.000 2.656 120 S HA 0.449 4.919 4.470 0.000 0.000 0.273 120 S C 0.950 175.615 174.600 0.108 0.000 1.168 120 S CA 0.215 58.514 58.200 0.166 0.000 0.817 120 S CB 2.223 65.621 63.200 0.329 0.000 1.146 120 S HN 0.820 nan 8.310 nan 0.000 0.475 121 S N 1.095 116.826 115.700 0.052 0.000 2.486 121 S HA 0.377 4.847 4.470 0.000 0.000 0.220 121 S C 0.865 175.451 174.600 -0.024 0.000 1.011 121 S CA 0.431 58.637 58.200 0.011 0.000 0.921 121 S CB -0.410 62.784 63.200 -0.011 0.000 0.785 121 S HN 1.104 nan 8.310 nan 0.000 0.517 122 A N 2.133 124.901 122.820 -0.087 0.000 2.546 122 A HA 0.470 4.790 4.320 0.000 0.000 0.243 122 A C 0.361 177.898 177.584 -0.080 0.000 1.063 122 A CA -0.121 51.750 52.037 -0.276 0.000 0.757 122 A CB 0.044 18.502 19.000 -0.903 0.000 0.991 122 A HN 0.376 nan 8.150 nan 0.000 0.503 123 K N 0.914 121.277 120.400 -0.062 0.000 2.127 123 K HA 0.452 4.772 4.320 0.000 0.000 0.240 123 K C 0.059 176.756 176.600 0.163 0.000 1.024 123 K CA -0.116 56.208 56.287 0.061 0.000 0.918 123 K CB 0.460 32.977 32.500 0.028 0.000 1.108 123 K HN 0.635 nan 8.250 nan 0.000 0.485 124 T N 1.557 116.230 114.554 0.199 0.000 2.870 124 T HA 0.261 4.611 4.350 0.000 0.000 0.300 124 T C -0.459 174.365 174.700 0.207 0.000 0.989 124 T CA -0.239 62.024 62.100 0.272 0.000 1.139 124 T CB 0.373 69.376 68.868 0.225 0.000 0.920 124 T HN 0.469 nan 8.240 nan 0.000 0.537 125 T N 5.914 120.617 114.554 0.248 0.000 2.824 125 T HA 0.506 4.856 4.350 0.000 0.000 0.282 125 T C -2.430 172.330 174.700 0.100 0.000 0.993 125 T CA -1.398 60.789 62.100 0.144 0.000 0.967 125 T CB 1.766 70.699 68.868 0.108 0.000 0.960 125 T HN 0.394 nan 8.240 nan 0.000 0.441 126 P HA 0.347 nan 4.420 nan 0.000 0.276 126 P C -2.810 174.419 177.300 -0.118 0.000 1.244 126 P CA -1.792 61.264 63.100 -0.073 0.000 0.801 126 P CB 0.135 31.840 31.700 0.008 0.000 1.006 127 P HA 0.173 nan 4.420 nan 0.000 0.282 127 P C -0.643 176.575 177.300 -0.136 0.000 1.249 127 P CA -0.303 62.722 63.100 -0.126 0.000 0.806 127 P CB 0.745 32.292 31.700 -0.255 0.000 0.984 128 S N 1.186 116.789 115.700 -0.160 0.000 2.438 128 S HA 0.303 4.773 4.470 0.000 0.000 0.316 128 S C 0.008 174.282 174.600 -0.543 0.000 1.084 128 S CA -0.581 57.402 58.200 -0.361 0.000 1.107 128 S CB 0.496 63.471 63.200 -0.377 0.000 0.981 128 S HN 0.186 nan 8.310 nan 0.000 0.466 129 V N 5.362 124.995 119.914 -0.468 0.000 2.348 129 V HA 0.327 4.447 4.120 0.000 0.000 0.270 129 V C -1.117 174.773 176.094 -0.339 0.000 1.037 129 V CA -0.537 61.562 62.300 -0.334 0.000 0.872 129 V CB -0.300 31.407 31.823 -0.193 0.000 1.002 129 V HN 0.713 nan 8.190 nan 0.000 0.464 130 Y N 6.837 127.153 120.300 0.026 0.000 2.331 130 Y HA 0.500 5.050 4.550 0.000 0.000 0.338 130 Y C -2.020 173.915 175.900 0.058 0.000 0.992 130 Y CA -3.339 54.785 58.100 0.040 0.000 1.121 130 Y CB 1.666 40.154 38.460 0.047 0.000 1.184 130 Y HN 0.428 nan 8.280 nan 0.000 0.469 131 P HA 0.284 nan 4.420 nan 0.000 0.284 131 P C -0.918 176.492 177.300 0.182 0.000 1.253 131 P CA -0.164 63.050 63.100 0.189 0.000 0.800 131 P CB 1.666 33.460 31.700 0.155 0.000 0.961 132 L N 2.247 123.587 121.223 0.195 0.000 2.331 132 L HA 0.842 5.182 4.340 0.000 0.000 0.275 132 L C 0.257 177.203 176.870 0.127 0.000 1.022 132 L CA -0.767 54.164 54.840 0.151 0.000 0.812 132 L CB 1.791 43.945 42.059 0.159 0.000 1.257 132 L HN 0.472 nan 8.230 nan 0.000 0.435 133 A N 2.649 125.525 122.820 0.093 0.000 2.532 133 A HA 0.734 5.054 4.320 0.000 0.000 0.296 133 A C -2.577 175.048 177.584 0.069 0.000 1.058 133 A CA -0.815 51.268 52.037 0.078 0.000 0.729 133 A CB 0.964 20.017 19.000 0.087 0.000 1.285 133 A HN 0.547 nan 8.150 nan 0.000 0.396 134 P HA 0.679 nan 4.420 nan 0.000 0.318 134 P C 0.617 177.975 177.300 0.096 0.000 1.309 134 P CA 0.634 63.777 63.100 0.071 0.000 0.736 134 P CB 0.789 32.528 31.700 0.064 0.000 1.440 135 G N -1.306 107.559 108.800 0.108 0.000 2.524 135 G HA2 0.152 4.112 3.960 0.000 0.000 0.172 135 G HA3 0.152 4.112 3.960 0.000 0.000 0.172 135 G C 0.849 175.837 174.900 0.146 0.000 1.636 135 G CA 0.400 45.565 45.100 0.109 0.000 0.732 135 G HN 0.484 nan 8.290 nan 0.000 0.753 136 S N 0.629 116.395 115.700 0.110 0.000 2.613 136 S HA 0.426 4.896 4.470 0.000 0.000 0.235 136 S C 2.325 176.997 174.600 0.119 0.000 1.073 136 S CA 0.872 59.143 58.200 0.118 0.000 0.899 136 S CB 0.454 63.690 63.200 0.059 0.000 0.818 136 S HN 0.707 nan 8.310 nan 0.000 0.484 137 A N 2.809 125.680 122.820 0.085 0.000 1.862 137 A HA -0.049 4.271 4.320 0.000 0.000 0.217 137 A C 2.074 179.697 177.584 0.065 0.000 1.251 137 A CA 1.950 54.026 52.037 0.064 0.000 0.673 137 A CB -1.495 17.534 19.000 0.048 0.000 0.843 137 A HN 0.743 nan 8.150 nan 0.000 0.458 138 A N -0.035 122.820 122.820 0.059 0.000 2.028 138 A HA 0.165 4.485 4.320 0.000 0.000 0.207 138 A C 0.967 178.567 177.584 0.027 0.000 1.396 138 A CA 1.076 53.134 52.037 0.034 0.000 1.257 138 A CB -1.000 18.009 19.000 0.014 0.000 0.752 138 A HN 0.683 nan 8.150 nan 0.000 0.549 139 Q N -0.954 118.888 119.800 0.070 0.000 2.414 139 Q HA 0.211 4.551 4.340 0.000 0.000 0.286 139 Q C 0.635 176.665 176.000 0.051 0.000 0.941 139 Q CA 0.528 56.383 55.803 0.086 0.000 0.951 139 Q CB -1.222 27.625 28.738 0.181 0.000 1.188 139 Q HN 0.376 nan 8.270 nan 0.000 0.418 140 T N -0.756 113.811 114.554 0.022 0.000 2.612 140 T HA -0.008 4.342 4.350 0.000 0.000 0.251 140 T C 0.709 175.414 174.700 0.008 0.000 1.090 140 T CA 0.995 63.104 62.100 0.016 0.000 1.198 140 T CB -0.104 68.769 68.868 0.010 0.000 0.878 140 T HN 0.389 nan 8.240 nan 0.000 0.401 141 N N 0.876 119.573 118.700 -0.006 0.000 2.448 141 N HA 0.370 5.110 4.740 0.000 0.000 0.274 141 N C -0.909 174.587 175.510 -0.024 0.000 1.239 141 N CA -0.321 52.724 53.050 -0.010 0.000 0.982 141 N CB 0.929 39.409 38.487 -0.012 0.000 1.199 141 N HN 0.125 nan 8.380 nan 0.000 0.576 142 S N 1.226 116.911 115.700 -0.026 0.000 2.415 142 S HA 0.570 5.040 4.470 0.000 0.000 0.313 142 S C 0.256 174.816 174.600 -0.066 0.000 1.067 142 S CA -0.567 57.610 58.200 -0.038 0.000 1.099 142 S CB -0.531 62.659 63.200 -0.016 0.000 0.991 142 S HN 0.527 nan 8.310 nan 0.000 0.491 143 M N 0.175 119.707 119.600 -0.112 0.000 3.453 143 M HA 0.344 4.824 4.480 0.000 0.000 0.338 143 M C -2.333 173.839 176.300 -0.213 0.000 1.210 143 M CA -0.946 54.270 55.300 -0.140 0.000 0.905 143 M CB 0.862 33.401 32.600 -0.101 0.000 2.016 143 M HN 0.038 nan 8.290 nan 0.000 0.549 144 V N 0.931 120.712 119.914 -0.222 0.000 2.501 144 V HA 0.483 4.603 4.120 0.000 0.000 0.277 144 V C -0.574 175.395 176.094 -0.208 0.000 1.004 144 V CA -0.333 61.803 62.300 -0.274 0.000 0.862 144 V CB 1.078 32.675 31.823 -0.376 0.000 1.035 144 V HN 0.868 nan 8.190 nan 0.000 0.448 145 T N 7.145 121.605 114.554 -0.157 0.000 2.806 145 T HA 0.799 5.149 4.350 0.000 0.000 0.290 145 T C -0.461 174.183 174.700 -0.092 0.000 0.966 145 T CA -0.233 61.798 62.100 -0.114 0.000 1.060 145 T CB 1.055 69.894 68.868 -0.048 0.000 0.927 145 T HN 0.553 nan 8.240 nan 0.000 0.485 146 L N 0.898 122.060 121.223 -0.101 0.000 2.465 146 L HA 1.010 5.350 4.340 0.000 0.000 0.257 146 L C 0.043 176.907 176.870 -0.010 0.000 0.988 146 L CA -0.979 53.838 54.840 -0.039 0.000 0.827 146 L CB 1.100 43.134 42.059 -0.042 0.000 1.397 146 L HN 0.691 nan 8.230 nan 0.000 0.410 147 G N -1.384 107.502 108.800 0.142 0.000 3.259 147 G HA2 0.637 4.597 3.960 0.000 0.000 0.178 147 G HA3 0.637 4.597 3.960 0.000 0.000 0.178 147 G C -1.414 173.783 174.900 0.496 0.000 1.129 147 G CA -0.343 44.946 45.100 0.314 0.000 0.816 147 G HN 0.880 nan 8.290 nan 0.000 0.634 148 c N -0.495 118.342 118.600 0.395 0.000 3.073 148 c HA 0.495 5.065 4.570 0.000 0.000 0.412 148 c C -0.992 173.218 174.090 0.201 0.000 1.040 148 c CA -0.857 55.629 56.329 0.262 0.000 1.254 148 c CB -0.147 42.443 42.510 0.133 0.000 1.642 148 c HN 0.771 nan 8.230 nan 0.000 0.530 149 L N 6.026 127.369 121.223 0.200 0.000 2.418 149 L HA 0.808 5.148 4.340 0.000 0.000 0.265 149 L C -0.356 176.600 176.870 0.143 0.000 1.143 149 L CA 0.379 55.342 54.840 0.205 0.000 0.809 149 L CB 1.603 43.828 42.059 0.276 0.000 1.124 149 L HN 0.520 nan 8.230 nan 0.000 0.456 150 V N 4.451 124.455 119.914 0.150 0.000 2.443 150 V HA 0.397 4.517 4.120 0.000 0.000 0.272 150 V C -0.260 175.960 176.094 0.210 0.000 1.002 150 V CA -1.087 61.278 62.300 0.108 0.000 0.840 150 V CB 0.767 32.634 31.823 0.074 0.000 1.042 150 V HN 0.605 nan 8.190 nan 0.000 0.446 151 K N 2.038 122.524 120.400 0.143 0.000 2.237 151 K HA 0.332 4.652 4.320 0.000 0.000 0.270 151 K C 1.250 177.944 176.600 0.155 0.000 1.015 151 K CA 0.209 56.595 56.287 0.164 0.000 0.949 151 K CB 1.055 33.669 32.500 0.190 0.000 0.976 151 K HN 0.982 nan 8.250 nan 0.000 0.472 152 G N 3.584 112.437 108.800 0.088 0.000 1.993 152 G HA2 -0.244 3.716 3.960 0.000 0.000 0.241 152 G HA3 -0.244 3.716 3.960 0.000 0.000 0.241 152 G C -0.078 174.852 174.900 0.051 0.000 0.727 152 G CA 0.828 45.938 45.100 0.017 0.000 1.019 152 G HN 0.579 nan 8.290 nan 0.000 0.367 153 Y N -0.815 119.528 120.300 0.071 0.000 2.432 153 Y HA 0.782 5.332 4.550 0.000 0.000 0.322 153 Y C 0.769 176.813 175.900 0.241 0.000 1.246 153 Y CA -2.157 55.945 58.100 0.003 0.000 1.268 153 Y CB 0.839 39.174 38.460 -0.209 0.000 1.276 153 Y HN 0.035 nan 8.280 nan 0.000 0.499 154 F N 1.574 121.644 119.950 0.200 0.000 2.350 154 F HA 0.473 5.000 4.527 0.000 0.000 0.253 154 F C -2.018 174.010 175.800 0.380 0.000 1.088 154 F CA -1.249 56.887 58.000 0.228 0.000 1.037 154 F CB -1.077 38.013 39.000 0.150 0.000 1.107 154 F HN 0.361 nan 8.300 nan 0.000 0.603 155 P HA -0.016 nan 4.420 nan 0.000 0.262 155 P C 0.160 177.458 177.300 -0.003 0.000 1.182 155 P CA 0.676 63.613 63.100 -0.272 0.000 0.761 155 P CB 0.566 32.209 31.700 -0.094 0.000 0.795 156 E N 5.443 125.515 120.200 -0.213 0.000 2.160 156 E HA -0.096 4.254 4.350 0.000 0.000 0.195 156 E C -1.244 175.320 176.600 -0.059 0.000 0.991 156 E CA 0.864 57.121 56.400 -0.238 0.000 0.810 156 E CB -1.948 27.410 29.700 -0.569 0.000 0.742 156 E HN 0.420 nan 8.360 nan 0.000 0.466 157 P HA 0.054 nan 4.420 nan 0.000 0.267 157 P C -1.193 176.056 177.300 -0.085 0.000 1.201 157 P CA 0.292 63.349 63.100 -0.072 0.000 0.775 157 P CB 1.170 32.816 31.700 -0.090 0.000 0.854 158 V N 1.358 121.211 119.914 -0.101 0.000 3.174 158 V HA 0.374 4.494 4.120 0.000 0.000 0.280 158 V C -1.489 174.540 176.094 -0.109 0.000 1.554 158 V CA -0.429 61.783 62.300 -0.147 0.000 1.016 158 V CB 2.634 34.276 31.823 -0.301 0.000 1.197 158 V HN 0.601 nan 8.190 nan 0.000 0.453 159 T N 2.730 117.215 114.554 -0.115 0.000 3.077 159 T HA 0.484 4.834 4.350 0.000 0.000 0.359 159 T C -0.824 173.803 174.700 -0.121 0.000 1.108 159 T CA -0.401 61.643 62.100 -0.094 0.000 1.170 159 T CB 1.059 69.882 68.868 -0.075 0.000 1.045 159 T HN 0.536 nan 8.240 nan 0.000 0.505 160 V N 4.104 123.943 119.914 -0.124 0.000 2.432 160 V HA 0.727 4.847 4.120 0.000 0.000 0.275 160 V C 0.770 176.751 176.094 -0.188 0.000 1.043 160 V CA -0.340 61.847 62.300 -0.189 0.000 0.925 160 V CB 0.896 32.629 31.823 -0.150 0.000 0.985 160 V HN 1.079 nan 8.190 nan 0.000 0.466 161 T N 0.676 115.052 114.554 -0.296 0.000 2.778 161 T HA 0.716 5.066 4.350 0.000 0.000 0.293 161 T C -1.550 172.920 174.700 -0.382 0.000 1.144 161 T CA -0.855 61.127 62.100 -0.197 0.000 1.010 161 T CB 1.742 70.568 68.868 -0.070 0.000 1.325 161 T HN 0.432 nan 8.240 nan 0.000 0.515 162 W N 0.671 121.960 121.300 -0.018 0.000 2.715 162 W HA 0.595 5.255 4.660 0.000 0.000 0.331 162 W C -0.036 176.475 176.519 -0.015 0.000 1.031 162 W CA -0.435 56.901 57.345 -0.014 0.000 1.237 162 W CB 0.999 30.450 29.460 -0.017 0.000 1.378 162 W HN 0.843 nan 8.180 nan 0.000 0.454 163 N N 1.442 120.262 118.700 0.199 0.000 2.714 163 N HA -0.243 4.497 4.740 0.000 0.000 0.250 163 N C 0.243 175.791 175.510 0.065 0.000 1.117 163 N CA 1.730 54.850 53.050 0.116 0.000 0.719 163 N CB -1.626 36.930 38.487 0.115 0.000 1.081 163 N HN 0.501 nan 8.380 nan 0.000 0.557 164 S N -3.093 112.629 115.700 0.037 0.000 3.635 164 S HA -0.101 4.369 4.470 0.000 0.000 0.328 164 S C 1.266 175.880 174.600 0.022 0.000 1.135 164 S CA 1.660 59.866 58.200 0.010 0.000 0.942 164 S CB -1.636 61.566 63.200 0.002 0.000 0.930 164 S HN 1.706 nan 8.310 nan 0.000 0.512 165 G N -0.600 108.229 108.800 0.048 0.000 2.179 165 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 165 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 165 G C 0.880 175.806 174.900 0.042 0.000 0.990 165 G CA 1.018 46.144 45.100 0.044 0.000 0.646 165 G HN 1.020 nan 8.290 nan 0.000 0.517 166 S N -0.780 114.949 115.700 0.050 0.000 2.349 166 S HA 0.108 4.578 4.470 0.000 0.000 0.216 166 S C 1.152 175.771 174.600 0.030 0.000 1.033 166 S CA 1.363 59.585 58.200 0.036 0.000 1.021 166 S CB -0.156 63.068 63.200 0.040 0.000 0.968 166 S HN 0.512 nan 8.310 nan 0.000 0.426 167 L N 2.713 123.963 121.223 0.045 0.000 2.328 167 L HA 0.333 4.673 4.340 0.000 0.000 0.280 167 L C 0.579 177.460 176.870 0.018 0.000 1.111 167 L CA 0.112 54.959 54.840 0.012 0.000 0.909 167 L CB 0.862 42.911 42.059 -0.016 0.000 1.277 167 L HN 0.343 nan 8.230 nan 0.000 0.433 168 S N -1.278 114.424 115.700 0.003 0.000 2.561 168 S HA 0.360 4.830 4.470 0.000 0.000 0.245 168 S C 0.454 175.028 174.600 -0.042 0.000 1.001 168 S CA -0.572 57.629 58.200 0.001 0.000 1.002 168 S CB 0.035 63.241 63.200 0.010 0.000 0.805 168 S HN 0.354 nan 8.310 nan 0.000 0.458 169 S N 0.924 116.581 115.700 -0.072 0.000 2.532 169 S HA 0.711 5.181 4.470 0.000 0.000 0.299 169 S C 0.746 175.257 174.600 -0.149 0.000 1.105 169 S CA -0.210 57.931 58.200 -0.098 0.000 1.018 169 S CB 1.401 64.554 63.200 -0.078 0.000 1.021 169 S HN 0.955 nan 8.310 nan 0.000 0.483 170 G N 1.294 109.979 108.800 -0.191 0.000 2.137 170 G HA2 -0.206 3.754 3.960 0.000 0.000 0.237 170 G HA3 -0.206 3.754 3.960 0.000 0.000 0.237 170 G C -0.080 174.617 174.900 -0.338 0.000 1.002 170 G CA 0.021 44.966 45.100 -0.258 0.000 0.702 170 G HN 0.698 nan 8.290 nan 0.000 0.515 171 V N 1.018 120.747 119.914 -0.309 0.000 2.644 171 V HA 0.657 4.777 4.120 0.000 0.000 0.295 171 V C 0.157 176.041 176.094 -0.351 0.000 1.053 171 V CA -0.740 61.416 62.300 -0.240 0.000 0.987 171 V CB 1.717 33.508 31.823 -0.054 0.000 1.006 171 V HN 0.360 nan 8.190 nan 0.000 0.472 172 H N 1.493 120.493 119.070 -0.117 0.000 2.974 172 H HA 0.330 4.886 4.556 0.000 0.000 0.285 172 H C -0.490 174.565 175.328 -0.456 0.000 1.227 172 H CA -0.399 55.455 56.048 -0.324 0.000 1.569 172 H CB 1.526 31.051 29.762 -0.394 0.000 1.648 172 H HN 0.575 nan 8.280 nan 0.000 0.521 173 T N 4.466 118.905 114.554 -0.192 0.000 2.744 173 T HA 0.299 4.649 4.350 0.000 0.000 0.291 173 T C 0.453 175.000 174.700 -0.255 0.000 0.957 173 T CA -0.299 61.726 62.100 -0.125 0.000 1.002 173 T CB 0.122 68.995 68.868 0.008 0.000 0.919 173 T HN 0.122 nan 8.240 nan 0.000 0.468 174 F N 3.594 123.616 119.950 0.120 0.000 2.370 174 F HA 0.436 4.963 4.527 0.000 0.000 0.319 174 F C -1.659 174.196 175.800 0.091 0.000 1.129 174 F CA -2.409 55.645 58.000 0.091 0.000 1.109 174 F CB -0.092 38.956 39.000 0.080 0.000 1.262 174 F HN 0.344 nan 8.300 nan 0.000 0.534 175 P HA 0.266 nan 4.420 nan 0.000 0.274 175 P C -1.132 176.292 177.300 0.207 0.000 1.231 175 P CA -0.435 62.776 63.100 0.185 0.000 0.790 175 P CB 0.606 32.401 31.700 0.158 0.000 0.951 176 A N 2.136 125.069 122.820 0.188 0.000 2.407 176 A HA 0.488 4.808 4.320 0.000 0.000 0.248 176 A C -0.011 177.727 177.584 0.257 0.000 1.082 176 A CA -0.134 52.047 52.037 0.240 0.000 0.785 176 A CB -0.126 19.002 19.000 0.214 0.000 1.020 176 A HN 0.387 nan 8.150 nan 0.000 0.489 177 V N 0.457 120.522 119.914 0.252 0.000 3.046 177 V HA 0.702 4.822 4.120 0.000 0.000 0.316 177 V C -0.580 175.586 176.094 0.119 0.000 1.104 177 V CA -0.906 61.501 62.300 0.179 0.000 1.006 177 V CB 1.542 33.425 31.823 0.100 0.000 1.058 177 V HN 0.828 nan 8.190 nan 0.000 0.440 178 L N 3.419 124.635 121.223 -0.011 0.000 2.316 178 L HA 0.562 4.902 4.340 0.000 0.000 0.280 178 L C -0.368 176.412 176.870 -0.149 0.000 1.006 178 L CA -0.121 54.581 54.840 -0.229 0.000 0.836 178 L CB 1.447 43.289 42.059 -0.363 0.000 1.221 178 L HN 0.925 nan 8.230 nan 0.000 0.418 179 Q N 3.425 123.137 119.800 -0.147 0.000 2.333 179 Q HA 0.409 4.749 4.340 0.000 0.000 0.265 179 Q C -0.575 175.354 176.000 -0.118 0.000 0.989 179 Q CA -0.378 55.367 55.803 -0.096 0.000 0.842 179 Q CB 1.400 30.103 28.738 -0.059 0.000 1.262 179 Q HN 0.676 nan 8.270 nan 0.000 0.451 180 S N 3.864 119.504 115.700 -0.101 0.000 3.242 180 S HA -0.176 4.294 4.470 0.000 0.000 0.357 180 S C 0.181 174.696 174.600 -0.140 0.000 0.897 180 S CA 1.145 59.284 58.200 -0.103 0.000 1.349 180 S CB -1.123 62.029 63.200 -0.079 0.000 0.981 180 S HN 0.937 nan 8.310 nan 0.000 0.558 181 D N -1.010 119.296 120.400 -0.157 0.000 2.983 181 D HA -0.211 4.429 4.640 0.000 0.000 0.225 181 D C -0.482 175.691 176.300 -0.211 0.000 1.174 181 D CA 1.409 55.288 54.000 -0.201 0.000 0.831 181 D CB -0.579 40.070 40.800 -0.251 0.000 1.104 181 D HN 0.484 nan 8.370 nan 0.000 0.421 182 L N 0.056 121.156 121.223 -0.204 0.000 2.472 182 L HA 0.455 4.795 4.340 0.000 0.000 0.260 182 L C -0.811 175.850 176.870 -0.348 0.000 0.963 182 L CA -0.817 53.934 54.840 -0.149 0.000 0.829 182 L CB 1.659 43.654 42.059 -0.106 0.000 1.348 182 L HN -0.128 nan 8.230 nan 0.000 0.408 183 Y N 0.649 120.753 120.300 -0.326 0.000 2.496 183 Y HA 0.806 5.356 4.550 0.000 0.000 0.331 183 Y C 0.334 175.943 175.900 -0.485 0.000 1.140 183 Y CA -0.443 57.356 58.100 -0.501 0.000 1.166 183 Y CB 2.303 40.256 38.460 -0.845 0.000 1.249 183 Y HN 0.467 nan 8.280 nan 0.000 0.479 184 T N 3.712 118.287 114.554 0.034 0.000 2.923 184 T HA 0.737 5.087 4.350 0.000 0.000 0.311 184 T C -1.409 173.444 174.700 0.257 0.000 1.183 184 T CA -0.770 61.432 62.100 0.171 0.000 1.020 184 T CB 1.382 70.317 68.868 0.112 0.000 1.165 184 T HN 0.654 nan 8.240 nan 0.000 0.482 185 L N -0.381 121.014 121.223 0.287 0.000 2.892 185 L HA 0.985 5.325 4.340 0.000 0.000 0.269 185 L C -1.359 175.652 176.870 0.235 0.000 1.058 185 L CA -1.018 53.977 54.840 0.259 0.000 0.923 185 L CB 1.987 44.215 42.059 0.282 0.000 1.518 185 L HN 0.734 nan 8.230 nan 0.000 0.402 186 S N -0.268 115.605 115.700 0.289 0.000 2.556 186 S HA 0.772 5.242 4.470 0.000 0.000 0.271 186 S C -0.938 173.928 174.600 0.444 0.000 1.135 186 S CA -0.566 57.824 58.200 0.317 0.000 0.858 186 S CB 1.633 64.995 63.200 0.271 0.000 1.114 186 S HN 0.919 nan 8.310 nan 0.000 0.468 187 S N 0.608 116.542 115.700 0.391 0.000 2.607 187 S HA 0.878 5.348 4.470 0.000 0.000 0.303 187 S C -0.789 174.109 174.600 0.497 0.000 1.086 187 S CA -0.310 58.137 58.200 0.411 0.000 0.995 187 S CB 1.416 64.867 63.200 0.418 0.000 1.084 187 S HN 1.491 nan 8.310 nan 0.000 0.507 188 S N 1.876 117.799 115.700 0.371 0.000 2.571 188 S HA 0.715 5.185 4.470 0.000 0.000 0.284 188 S C -1.275 173.270 174.600 -0.092 0.000 1.128 188 S CA -0.611 57.712 58.200 0.205 0.000 0.970 188 S CB 1.370 64.754 63.200 0.307 0.000 1.039 188 S HN 0.858 nan 8.310 nan 0.000 0.485 189 V N 2.839 122.529 119.914 -0.375 0.000 2.735 189 V HA 0.803 4.923 4.120 0.000 0.000 0.310 189 V C -0.804 175.083 176.094 -0.346 0.000 1.061 189 V CA -0.194 61.780 62.300 -0.542 0.000 0.913 189 V CB 2.365 33.523 31.823 -1.107 0.000 1.005 189 V HN 1.069 nan 8.190 nan 0.000 0.428 190 T N 5.907 120.298 114.554 -0.272 0.000 3.327 190 T HA 0.319 4.669 4.350 0.000 0.000 0.373 190 T C -0.359 174.222 174.700 -0.198 0.000 1.589 190 T CA -0.185 61.796 62.100 -0.198 0.000 1.497 190 T CB 0.367 69.156 68.868 -0.132 0.000 1.032 190 T HN 0.927 nan 8.240 nan 0.000 0.640 191 V N 0.841 120.623 119.914 -0.220 0.000 2.843 191 V HA 0.381 4.501 4.120 0.000 0.000 0.305 191 V C -2.386 173.611 176.094 -0.162 0.000 1.065 191 V CA -2.557 59.633 62.300 -0.183 0.000 1.116 191 V CB -0.341 31.374 31.823 -0.179 0.000 0.968 191 V HN 0.331 nan 8.190 nan 0.000 0.487 192 P HA -0.117 nan 4.420 nan 0.000 0.255 192 P C 1.275 178.494 177.300 -0.134 0.000 1.132 192 P CA 1.488 64.523 63.100 -0.108 0.000 0.766 192 P CB 0.083 31.737 31.700 -0.078 0.000 0.715 193 S N 1.844 117.467 115.700 -0.128 0.000 2.636 193 S HA -0.353 4.117 4.470 0.000 0.000 0.344 193 S C 1.266 175.738 174.600 -0.214 0.000 1.333 193 S CA 2.209 60.323 58.200 -0.144 0.000 1.176 193 S CB -2.549 60.604 63.200 -0.077 0.000 1.291 193 S HN 0.697 nan 8.310 nan 0.000 0.453 194 T N -1.372 113.104 114.554 -0.130 0.000 2.589 194 T HA 0.032 4.382 4.350 0.000 0.000 0.342 194 T C 0.223 174.782 174.700 -0.234 0.000 1.044 194 T CA 0.370 62.428 62.100 -0.070 0.000 1.020 194 T CB -0.134 68.757 68.868 0.038 0.000 1.070 194 T HN 0.549 nan 8.240 nan 0.000 0.524 195 W N 0.930 122.226 121.300 -0.008 0.000 3.387 195 W HA 0.310 4.970 4.660 0.000 0.000 0.403 195 W C 1.968 178.484 176.519 -0.005 0.000 1.073 195 W CA -0.765 56.576 57.345 -0.006 0.000 1.866 195 W CB -0.316 29.143 29.460 -0.002 0.000 0.981 195 W HN 0.615 nan 8.180 nan 0.000 0.802 196 R N 1.678 122.207 120.500 0.049 0.000 2.423 196 R HA 0.059 4.399 4.340 0.000 0.000 0.248 196 R C -1.160 175.138 176.300 -0.004 0.000 1.019 196 R CA -0.253 55.867 56.100 0.035 0.000 1.119 196 R CB -1.023 29.282 30.300 0.008 0.000 1.176 196 R HN 0.139 nan 8.270 nan 0.000 0.526 197 P HA -0.043 nan 4.420 nan 0.000 0.197 197 P C 0.853 178.155 177.300 0.003 0.000 1.076 197 P CA 0.885 63.956 63.100 -0.049 0.000 0.876 197 P CB -0.283 31.357 31.700 -0.100 0.000 0.705 198 S N 0.394 116.115 115.700 0.035 0.000 2.461 198 S HA -0.167 4.303 4.470 0.000 0.000 0.249 198 S C 0.913 175.559 174.600 0.076 0.000 1.012 198 S CA 1.156 59.395 58.200 0.064 0.000 0.982 198 S CB -0.945 62.304 63.200 0.082 0.000 0.764 198 S HN 0.544 nan 8.310 nan 0.000 0.506 199 E N 0.613 120.853 120.200 0.066 0.000 2.195 199 E HA 0.432 4.782 4.350 0.000 0.000 0.271 199 E C -0.221 176.414 176.600 0.060 0.000 0.923 199 E CA -0.404 56.035 56.400 0.064 0.000 0.790 199 E CB 0.948 30.682 29.700 0.057 0.000 1.155 199 E HN 0.187 nan 8.360 nan 0.000 0.402 200 T N -1.535 113.057 114.554 0.063 0.000 4.210 200 T HA -0.160 4.190 4.350 0.000 0.000 0.329 200 T C 0.041 174.786 174.700 0.074 0.000 0.793 200 T CA 0.628 62.764 62.100 0.060 0.000 1.935 200 T CB -2.329 66.565 68.868 0.044 0.000 1.918 200 T HN 0.351 nan 8.240 nan 0.000 0.875 201 V N 1.448 121.423 119.914 0.102 0.000 2.327 201 V HA 0.450 4.570 4.120 0.000 0.000 0.272 201 V C 0.469 176.712 176.094 0.249 0.000 1.019 201 V CA -0.572 61.816 62.300 0.146 0.000 0.814 201 V CB 1.563 33.438 31.823 0.088 0.000 1.040 201 V HN 0.557 nan 8.190 nan 0.000 0.440 202 T N 2.668 117.364 114.554 0.237 0.000 2.875 202 T HA 0.228 4.578 4.350 0.000 0.000 0.284 202 T C -0.101 174.651 174.700 0.086 0.000 0.995 202 T CA -0.253 61.950 62.100 0.171 0.000 1.060 202 T CB 1.463 70.372 68.868 0.068 0.000 0.967 202 T HN 0.623 nan 8.240 nan 0.000 0.476 203 c N 6.451 124.954 118.600 -0.163 0.000 2.200 203 c HA 0.369 4.939 4.570 0.000 0.000 0.328 203 c C 0.150 173.983 174.090 -0.427 0.000 1.148 203 c CA -1.189 54.725 56.329 -0.692 0.000 1.624 203 c CB -2.047 40.050 42.510 -0.689 0.000 2.167 203 c HN 0.841 nan 8.230 nan 0.000 0.484 204 N N 5.195 123.653 118.700 -0.403 0.000 2.422 204 N HA 0.413 5.153 4.740 0.000 0.000 0.266 204 N C -1.074 174.278 175.510 -0.262 0.000 1.007 204 N CA -0.362 52.539 53.050 -0.249 0.000 0.941 204 N CB 1.646 40.042 38.487 -0.153 0.000 1.115 204 N HN 0.347 nan 8.380 nan 0.000 0.492 205 V N 0.833 120.624 119.914 -0.205 0.000 2.495 205 V HA 0.682 4.802 4.120 0.000 0.000 0.298 205 V C -0.257 175.759 176.094 -0.130 0.000 1.031 205 V CA -0.847 61.342 62.300 -0.185 0.000 0.871 205 V CB 1.354 33.062 31.823 -0.192 0.000 0.988 205 V HN 0.930 nan 8.190 nan 0.000 0.432 206 A N 4.068 126.818 122.820 -0.117 0.000 2.303 206 A HA 0.709 5.029 4.320 0.000 0.000 0.320 206 A C -0.650 176.898 177.584 -0.060 0.000 1.192 206 A CA -0.418 51.570 52.037 -0.081 0.000 0.821 206 A CB 0.589 19.540 19.000 -0.081 0.000 1.188 206 A HN 0.968 nan 8.150 nan 0.000 0.492 207 H N 4.547 123.530 119.070 -0.145 0.000 3.092 207 H HA 0.279 4.835 4.556 0.000 0.000 0.308 207 H C -2.447 172.827 175.328 -0.090 0.000 1.047 207 H CA -1.556 54.400 56.048 -0.152 0.000 1.466 207 H CB 1.961 31.615 29.762 -0.179 0.000 1.597 207 H HN 0.363 nan 8.280 nan 0.000 0.512 208 P HA -0.213 nan 4.420 nan 0.000 0.221 208 P C 0.468 177.580 177.300 -0.314 0.000 1.153 208 P CA 1.812 64.720 63.100 -0.319 0.000 0.858 208 P CB 0.037 31.576 31.700 -0.269 0.000 0.783 209 A N -0.776 121.734 122.820 -0.517 0.000 3.048 209 A HA 0.247 4.567 4.320 0.000 0.000 0.264 209 A C 0.836 178.396 177.584 -0.041 0.000 1.796 209 A CA 0.347 52.267 52.037 -0.194 0.000 1.445 209 A CB -1.342 17.628 19.000 -0.049 0.000 1.074 209 A HN 0.115 nan 8.150 nan 0.000 0.621 210 S N -0.246 115.420 115.700 -0.057 0.000 3.419 210 S HA -0.177 4.293 4.470 0.000 0.000 0.350 210 S C 0.396 175.005 174.600 0.016 0.000 1.128 210 S CA 1.148 59.338 58.200 -0.017 0.000 0.999 210 S CB -2.383 60.815 63.200 -0.004 0.000 0.923 210 S HN 1.593 nan 8.310 nan 0.000 0.522 211 S N -0.026 115.702 115.700 0.046 0.000 2.718 211 S HA 0.624 5.094 4.470 0.000 0.000 0.294 211 S C -0.236 174.383 174.600 0.031 0.000 1.157 211 S CA -0.764 57.474 58.200 0.065 0.000 1.121 211 S CB 1.806 65.087 63.200 0.136 0.000 1.015 211 S HN 0.209 nan 8.310 nan 0.000 0.479 212 T N 2.579 117.128 114.554 -0.008 0.000 2.918 212 T HA 0.736 5.087 4.350 0.000 0.000 0.286 212 T C -0.512 174.161 174.700 -0.045 0.000 1.026 212 T CA -0.849 61.232 62.100 -0.033 0.000 1.031 212 T CB 1.685 70.532 68.868 -0.036 0.000 1.046 212 T HN 0.673 nan 8.240 nan 0.000 0.479 213 K N 0.619 120.979 120.400 -0.067 0.000 2.551 213 K HA 0.678 4.998 4.320 0.000 0.000 0.269 213 K C -2.161 174.385 176.600 -0.091 0.000 0.949 213 K CA -0.704 55.538 56.287 -0.075 0.000 0.849 213 K CB 2.204 34.650 32.500 -0.090 0.000 1.411 213 K HN 0.388 nan 8.250 nan 0.000 0.432 214 V N 3.007 122.876 119.914 -0.075 0.000 2.488 214 V HA 0.319 4.439 4.120 0.000 0.000 0.293 214 V C -1.229 174.832 176.094 -0.054 0.000 1.027 214 V CA -0.678 61.578 62.300 -0.072 0.000 0.862 214 V CB 1.654 33.450 31.823 -0.044 0.000 1.008 214 V HN 0.791 nan 8.190 nan 0.000 0.428 215 D N 3.896 124.257 120.400 -0.066 0.000 2.350 215 D HA 0.548 5.188 4.640 0.000 0.000 0.238 215 D C -0.560 175.751 176.300 0.019 0.000 0.989 215 D CA -0.434 53.550 54.000 -0.026 0.000 0.921 215 D CB 2.708 43.483 40.800 -0.040 0.000 1.297 215 D HN 0.587 nan 8.370 nan 0.000 0.490 216 K N 0.427 120.856 120.400 0.048 0.000 2.642 216 K HA 0.619 4.939 4.320 0.000 0.000 0.273 216 K C -0.013 176.650 176.600 0.105 0.000 1.029 216 K CA -0.704 55.629 56.287 0.077 0.000 1.071 216 K CB 1.285 33.821 32.500 0.060 0.000 1.451 216 K HN 0.312 nan 8.250 nan 0.000 0.559 217 K N -0.976 119.485 120.400 0.102 0.000 2.308 217 K HA 0.315 4.635 4.320 0.000 0.000 0.268 217 K C -0.522 176.131 176.600 0.088 0.000 0.992 217 K CA -0.946 55.406 56.287 0.108 0.000 0.836 217 K CB 0.255 32.832 32.500 0.129 0.000 1.507 217 K HN 0.359 nan 8.250 nan 0.000 0.394 218 I N 0.000 120.623 120.570 0.089 0.000 2.984 218 I HA 0.000 4.170 4.170 0.000 0.000 0.288 218 I CA 0.000 61.348 61.300 0.080 0.000 1.566 218 I CB 0.000 38.051 38.000 0.085 0.000 1.214 218 I HN 0.000 nan 8.210 nan 0.000 0.494