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 1y0l_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LAQPGGSLKL ScAASGFDFR RYWMTWVRQA PGKGLEWIGE DATA SEQUENCE IPDSRTINYM PSLKDKFIIS RDNAKNSLYL QLRSEDSALY YcVRLDFDVL DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPKXX XSC 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 0.000 176.587 176.600 -0.022 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 V N 2.115 121.951 119.914 -0.129 0.000 2.470 2 V HA 0.261 4.381 4.120 -0.000 0.000 0.276 2 V C 0.255 176.336 176.094 -0.022 0.000 1.040 2 V CA 0.442 62.636 62.300 -0.177 0.000 1.008 2 V CB 1.048 32.344 31.823 -0.880 0.000 0.990 2 V HN 0.235 nan 8.190 nan 0.000 0.477 3 K N 5.392 125.838 120.400 0.076 0.000 2.345 3 K HA 0.715 5.035 4.320 -0.000 0.000 0.255 3 K C -1.369 175.292 176.600 0.103 0.000 0.934 3 K CA -0.667 55.667 56.287 0.079 0.000 0.801 3 K CB 2.107 34.633 32.500 0.043 0.000 1.137 3 K HN 0.509 nan 8.250 nan 0.000 0.424 4 L N 4.560 125.839 121.223 0.094 0.000 2.406 4 L HA 0.436 4.776 4.340 -0.000 0.000 0.270 4 L C -1.344 175.561 176.870 0.058 0.000 0.982 4 L CA -0.932 53.952 54.840 0.072 0.000 0.843 4 L CB 1.403 43.506 42.059 0.072 0.000 1.225 4 L HN 0.339 nan 8.230 nan 0.000 0.412 5 L N 3.461 124.700 121.223 0.027 0.000 2.316 5 L HA 0.484 4.824 4.340 -0.000 0.000 0.280 5 L C -0.252 176.641 176.870 0.039 0.000 1.006 5 L CA -0.045 54.816 54.840 0.035 0.000 0.836 5 L CB 1.479 43.548 42.059 0.016 0.000 1.221 5 L HN 0.444 nan 8.230 nan 0.000 0.418 6 E N 2.227 122.472 120.200 0.075 0.000 2.318 6 E HA 0.773 5.123 4.350 -0.000 0.000 0.265 6 E C -0.555 176.097 176.600 0.087 0.000 1.069 6 E CA -0.325 56.146 56.400 0.119 0.000 0.893 6 E CB 1.377 31.189 29.700 0.186 0.000 1.076 6 E HN 0.642 nan 8.360 nan 0.000 0.414 7 S N -0.575 115.182 115.700 0.096 0.000 2.615 7 S HA 0.699 5.169 4.470 -0.000 0.000 0.269 7 S C 0.469 175.087 174.600 0.031 0.000 1.161 7 S CA -0.437 57.791 58.200 0.047 0.000 0.817 7 S CB 1.496 64.717 63.200 0.035 0.000 1.131 7 S HN 0.993 nan 8.310 nan 0.000 0.467 8 G N -0.411 108.384 108.800 -0.008 0.000 2.179 8 G HA2 0.068 4.028 3.960 -0.000 0.000 0.220 8 G HA3 0.068 4.028 3.960 -0.000 0.000 0.220 8 G C 0.684 175.536 174.900 -0.081 0.000 0.990 8 G CA 0.142 45.217 45.100 -0.042 0.000 0.646 8 G HN 1.553 nan 8.290 nan 0.000 0.517 9 G N -0.474 108.284 108.800 -0.070 0.000 2.651 9 G HA2 0.774 4.734 3.960 -0.000 0.000 0.260 9 G HA3 0.774 4.734 3.960 -0.000 0.000 0.260 9 G C 0.677 175.528 174.900 -0.082 0.000 1.216 9 G CA 1.006 46.054 45.100 -0.088 0.000 0.913 9 G HN 1.811 nan 8.290 nan 0.000 0.535 10 G N -1.612 107.139 108.800 -0.082 0.000 2.350 10 G HA2 0.431 4.391 3.960 -0.000 0.000 0.282 10 G HA3 0.431 4.391 3.960 -0.000 0.000 0.282 10 G C -1.616 173.245 174.900 -0.065 0.000 1.314 10 G CA -0.357 44.694 45.100 -0.080 0.000 0.915 10 G HN 1.287 nan 8.290 nan 0.000 0.499 11 L N 1.074 122.267 121.223 -0.051 0.000 2.305 11 L HA 0.853 5.193 4.340 -0.000 0.000 0.281 11 L C 0.511 177.387 176.870 0.010 0.000 1.085 11 L CA 0.274 55.109 54.840 -0.009 0.000 0.813 11 L CB 0.633 42.707 42.059 0.024 0.000 1.157 11 L HN 1.702 nan 8.230 nan 0.000 0.436 12 A N 4.381 127.218 122.820 0.028 0.000 2.469 12 A HA 0.703 5.023 4.320 -0.000 0.000 0.299 12 A C -0.980 176.634 177.584 0.051 0.000 1.098 12 A CA -0.666 51.385 52.037 0.022 0.000 0.737 12 A CB 1.249 20.246 19.000 -0.005 0.000 1.312 12 A HN 0.680 nan 8.150 nan 0.000 0.414 13 Q N 1.403 121.227 119.800 0.040 0.000 2.235 13 Q HA 0.472 4.812 4.340 -0.000 0.000 0.250 13 Q C -2.366 173.659 176.000 0.041 0.000 0.909 13 Q CA -1.880 53.951 55.803 0.046 0.000 0.910 13 Q CB 1.124 29.882 28.738 0.034 0.000 1.223 13 Q HN 0.516 nan 8.270 nan 0.000 0.432 14 P HA -0.005 nan 4.420 nan 0.000 0.265 14 P C 0.222 177.540 177.300 0.029 0.000 1.193 14 P CA 1.152 64.278 63.100 0.043 0.000 0.765 14 P CB 0.749 32.475 31.700 0.043 0.000 0.823 15 G N 1.674 110.490 108.800 0.027 0.000 2.241 15 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 15 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 15 G C 0.568 175.475 174.900 0.011 0.000 0.998 15 G CA 0.037 45.147 45.100 0.016 0.000 0.621 15 G HN 0.890 nan 8.290 nan 0.000 0.519 16 G N -0.087 108.722 108.800 0.014 0.000 2.553 16 G HA2 0.682 4.642 3.960 -0.000 0.000 0.278 16 G HA3 0.682 4.642 3.960 -0.000 0.000 0.278 16 G C 0.371 175.272 174.900 0.001 0.000 1.349 16 G CA 1.022 46.124 45.100 0.005 0.000 1.037 16 G HN 1.753 nan 8.290 nan 0.000 0.508 17 S N -1.889 113.803 115.700 -0.013 0.000 2.599 17 S HA 0.770 5.240 4.470 -0.000 0.000 0.287 17 S C -1.284 173.284 174.600 -0.054 0.000 1.105 17 S CA -0.744 57.442 58.200 -0.024 0.000 0.899 17 S CB 2.126 65.311 63.200 -0.025 0.000 1.100 17 S HN 0.825 nan 8.310 nan 0.000 0.482 18 L N 0.833 122.002 121.223 -0.090 0.000 2.466 18 L HA 0.737 5.076 4.340 -0.000 0.000 0.258 18 L C -1.418 175.348 176.870 -0.174 0.000 0.973 18 L CA -0.427 54.333 54.840 -0.133 0.000 0.826 18 L CB 2.322 44.278 42.059 -0.172 0.000 1.372 18 L HN 0.981 nan 8.230 nan 0.000 0.409 19 K N 3.878 124.186 120.400 -0.154 0.000 2.425 19 K HA 0.729 5.049 4.320 -0.000 0.000 0.259 19 K C -1.734 174.781 176.600 -0.142 0.000 0.978 19 K CA -0.287 55.911 56.287 -0.148 0.000 0.883 19 K CB 0.788 33.229 32.500 -0.097 0.000 1.110 19 K HN 0.616 nan 8.250 nan 0.000 0.436 20 L N 2.851 123.941 121.223 -0.223 0.000 2.344 20 L HA 0.596 4.936 4.340 -0.000 0.000 0.272 20 L C -0.012 176.893 176.870 0.058 0.000 1.035 20 L CA -0.817 53.920 54.840 -0.171 0.000 0.807 20 L CB 1.794 43.597 42.059 -0.427 0.000 1.237 20 L HN 0.831 nan 8.230 nan 0.000 0.442 21 S N 0.082 115.906 115.700 0.207 0.000 2.661 21 S HA 0.698 5.168 4.470 -0.000 0.000 0.285 21 S C -1.122 173.639 174.600 0.269 0.000 1.138 21 S CA -0.836 57.550 58.200 0.309 0.000 0.855 21 S CB 2.079 65.474 63.200 0.324 0.000 1.136 21 S HN 0.732 nan 8.310 nan 0.000 0.484 22 c N 1.277 119.926 118.600 0.081 0.000 2.701 22 c HA 0.841 5.411 4.570 -0.000 0.000 0.336 22 c C -0.281 173.724 174.090 -0.143 0.000 1.123 22 c CA 0.095 56.415 56.329 -0.016 0.000 1.326 22 c CB 0.254 42.689 42.510 -0.125 0.000 1.833 22 c HN 1.317 nan 8.230 nan 0.000 0.473 23 A N 4.076 126.828 122.820 -0.113 0.000 2.292 23 A HA 0.883 5.203 4.320 -0.000 0.000 0.319 23 A C -0.044 177.439 177.584 -0.169 0.000 1.206 23 A CA 0.140 52.070 52.037 -0.178 0.000 0.835 23 A CB 0.841 19.771 19.000 -0.117 0.000 1.164 23 A HN 1.912 nan 8.150 nan 0.000 0.505 24 A N 1.936 124.578 122.820 -0.297 0.000 2.355 24 A HA 0.920 5.240 4.320 -0.000 0.000 0.324 24 A C 0.037 177.446 177.584 -0.292 0.000 1.117 24 A CA 0.108 52.025 52.037 -0.199 0.000 0.785 24 A CB 1.156 20.091 19.000 -0.109 0.000 1.254 24 A HN 2.281 nan 8.150 nan 0.000 0.453 25 S N -0.300 115.296 115.700 -0.173 0.000 2.588 25 S HA 0.705 5.175 4.470 -0.000 0.000 0.269 25 S C 0.310 174.880 174.600 -0.050 0.000 1.157 25 S CA 0.269 58.355 58.200 -0.191 0.000 0.824 25 S CB 0.953 64.084 63.200 -0.116 0.000 1.126 25 S HN 2.682 nan 8.310 nan 0.000 0.464 26 G N 0.127 108.894 108.800 -0.054 0.000 2.176 26 G HA2 0.004 3.964 3.960 -0.000 0.000 0.232 26 G HA3 0.004 3.964 3.960 -0.000 0.000 0.232 26 G C -0.194 174.800 174.900 0.157 0.000 0.986 26 G CA 0.551 45.682 45.100 0.050 0.000 0.643 26 G HN 2.071 nan 8.290 nan 0.000 0.522 27 F N -1.911 118.002 119.950 -0.062 0.000 2.817 27 F HA 0.703 5.230 4.527 -0.000 0.000 0.317 27 F C -0.934 174.914 175.800 0.082 0.000 1.168 27 F CA -1.789 56.197 58.000 -0.023 0.000 0.911 27 F CB 0.483 39.385 39.000 -0.162 0.000 1.337 27 F HN -0.119 nan 8.300 nan 0.000 0.464 28 D N 1.936 122.497 120.400 0.269 0.000 2.551 28 D HA 0.156 4.796 4.640 -0.000 0.000 0.223 28 D C 0.973 177.424 176.300 0.251 0.000 1.144 28 D CA 0.104 54.210 54.000 0.177 0.000 1.025 28 D CB -0.371 40.553 40.800 0.208 0.000 1.085 28 D HN 0.526 nan 8.370 nan 0.000 0.506 29 F N 2.378 122.143 119.950 -0.309 0.000 2.082 29 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 29 F C 2.237 178.079 175.800 0.070 0.000 1.091 29 F CA 1.715 59.588 58.000 -0.212 0.000 1.230 29 F CB 0.043 38.827 39.000 -0.360 0.000 0.983 29 F HN 0.272 nan 8.300 nan 0.000 0.485 30 R N 0.512 121.084 120.500 0.120 0.000 2.261 30 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 30 R C 1.522 177.785 176.300 -0.062 0.000 1.141 30 R CA 1.611 57.717 56.100 0.010 0.000 1.001 30 R CB -0.209 30.115 30.300 0.039 0.000 0.866 30 R HN 0.468 nan 8.270 nan 0.000 0.468 31 R N -1.909 118.587 120.500 -0.007 0.000 2.507 31 R HA 0.137 4.477 4.340 -0.000 0.000 0.298 31 R C -0.773 175.384 176.300 -0.239 0.000 0.999 31 R CA -0.218 55.804 56.100 -0.128 0.000 1.082 31 R CB 0.278 30.487 30.300 -0.152 0.000 1.246 31 R HN 0.041 nan 8.270 nan 0.000 0.553 32 Y N -0.157 120.106 120.300 -0.063 0.000 2.485 32 Y HA 0.342 4.892 4.550 -0.000 0.000 0.345 32 Y C -0.401 175.433 175.900 -0.109 0.000 0.998 32 Y CA -1.344 56.755 58.100 -0.001 0.000 1.059 32 Y CB 1.055 39.564 38.460 0.082 0.000 1.234 32 Y HN -0.052 nan 8.280 nan 0.000 0.461 33 W N 3.878 125.179 121.300 0.000 0.000 2.202 33 W HA 0.469 5.129 4.660 -0.000 0.000 0.332 33 W C -0.494 175.975 176.519 -0.084 0.000 1.263 33 W CA -0.296 56.990 57.345 -0.098 0.000 1.223 33 W CB 0.496 29.901 29.460 -0.091 0.000 1.128 33 W HN 0.132 nan 8.180 nan 0.000 0.573 34 M N 1.918 121.557 119.600 0.064 0.000 2.602 34 M HA 0.520 5.000 4.480 -0.000 0.000 0.312 34 M C -0.398 175.870 176.300 -0.053 0.000 1.181 34 M CA -0.785 54.479 55.300 -0.060 0.000 0.910 34 M CB 1.776 34.276 32.600 -0.167 0.000 1.723 34 M HN 0.277 nan 8.290 nan 0.000 0.459 35 T N 0.168 114.607 114.554 -0.193 0.000 2.900 35 T HA 0.622 4.972 4.350 -0.000 0.000 0.303 35 T C -1.702 172.787 174.700 -0.350 0.000 1.142 35 T CA -0.519 61.472 62.100 -0.182 0.000 1.007 35 T CB 1.516 70.345 68.868 -0.066 0.000 1.156 35 T HN 0.574 nan 8.240 nan 0.000 0.490 36 W N 1.064 122.259 121.300 -0.174 0.000 2.632 36 W HA 0.720 5.380 4.660 -0.000 0.000 0.328 36 W C -0.935 175.511 176.519 -0.121 0.000 1.044 36 W CA -0.548 56.736 57.345 -0.101 0.000 1.225 36 W CB 1.627 31.055 29.460 -0.054 0.000 1.396 36 W HN 0.384 nan 8.180 nan 0.000 0.499 37 V N 3.311 123.392 119.914 0.278 0.000 2.925 37 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 37 V C -0.546 175.740 176.094 0.321 0.000 1.104 37 V CA -1.346 61.111 62.300 0.261 0.000 0.954 37 V CB 2.153 34.129 31.823 0.254 0.000 1.022 37 V HN 0.605 nan 8.190 nan 0.000 0.427 38 R N 2.174 122.778 120.500 0.172 0.000 2.837 38 R HA 0.839 5.179 4.340 -0.000 0.000 0.271 38 R C -1.013 175.339 176.300 0.087 0.000 0.993 38 R CA -0.919 55.139 56.100 -0.070 0.000 0.931 38 R CB 2.015 31.941 30.300 -0.622 0.000 1.206 38 R HN 0.634 nan 8.270 nan 0.000 0.474 39 Q N 1.563 121.391 119.800 0.046 0.000 2.294 39 Q HA 0.543 4.883 4.340 -0.000 0.000 0.264 39 Q C -1.442 174.579 176.000 0.035 0.000 0.992 39 Q CA -0.625 55.249 55.803 0.117 0.000 0.747 39 Q CB 2.046 30.947 28.738 0.271 0.000 1.262 39 Q HN 0.864 nan 8.270 nan 0.000 0.452 40 A N 4.578 127.419 122.820 0.036 0.000 2.304 40 A HA 0.654 4.974 4.320 -0.000 0.000 0.271 40 A C -2.380 175.244 177.584 0.066 0.000 1.091 40 A CA -1.342 50.722 52.037 0.045 0.000 0.812 40 A CB 0.005 19.040 19.000 0.059 0.000 1.056 40 A HN 0.608 nan 8.150 nan 0.000 0.489 41 P HA 0.243 nan 4.420 nan 0.000 0.264 41 P C 0.882 178.230 177.300 0.079 0.000 1.193 41 P CA 1.865 65.015 63.100 0.085 0.000 0.763 41 P CB 0.498 32.263 31.700 0.108 0.000 0.810 42 G N 1.696 110.541 108.800 0.073 0.000 2.166 42 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 42 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 42 G C 0.069 175.004 174.900 0.059 0.000 0.986 42 G CA 0.255 45.394 45.100 0.064 0.000 0.683 42 G HN 0.553 nan 8.290 nan 0.000 0.527 43 K N -0.831 119.607 120.400 0.063 0.000 2.378 43 K HA 0.668 4.988 4.320 -0.000 0.000 0.244 43 K C 0.849 177.488 176.600 0.064 0.000 1.039 43 K CA -0.534 55.790 56.287 0.062 0.000 0.863 43 K CB 1.592 34.132 32.500 0.067 0.000 1.326 43 K HN 0.224 nan 8.250 nan 0.000 0.460 44 G N 0.321 109.159 108.800 0.064 0.000 2.525 44 G HA2 0.414 4.374 3.960 -0.000 0.000 0.287 44 G HA3 0.414 4.374 3.960 -0.000 0.000 0.287 44 G C -0.318 174.638 174.900 0.092 0.000 1.350 44 G CA -0.856 44.283 45.100 0.064 0.000 1.039 44 G HN 0.337 nan 8.290 nan 0.000 0.513 45 L N -0.185 121.099 121.223 0.102 0.000 2.439 45 L HA 0.360 4.700 4.340 -0.000 0.000 0.269 45 L C 0.410 177.389 176.870 0.182 0.000 1.179 45 L CA 0.075 55.011 54.840 0.161 0.000 0.828 45 L CB 0.864 43.032 42.059 0.181 0.000 1.106 45 L HN 0.550 nan 8.230 nan 0.000 0.467 46 E N 1.879 122.210 120.200 0.217 0.000 2.265 46 E HA 0.120 4.470 4.350 -0.000 0.000 0.262 46 E C -1.591 175.199 176.600 0.316 0.000 0.889 46 E CA -0.771 55.772 56.400 0.238 0.000 0.789 46 E CB 1.153 30.962 29.700 0.182 0.000 1.221 46 E HN 0.480 nan 8.360 nan 0.000 0.414 47 W N 6.492 127.883 121.300 0.152 0.000 2.308 47 W HA 0.181 4.841 4.660 -0.000 0.000 0.324 47 W C 0.005 176.648 176.519 0.206 0.000 1.387 47 W CA 0.136 57.578 57.345 0.162 0.000 1.250 47 W CB 0.500 30.037 29.460 0.129 0.000 1.257 47 W HN 0.676 nan 8.180 nan 0.000 0.554 48 I N 4.224 124.691 120.570 -0.172 0.000 2.685 48 I HA 0.377 4.547 4.170 -0.000 0.000 0.251 48 I C 1.422 177.246 176.117 -0.488 0.000 1.102 48 I CA 0.833 62.081 61.300 -0.086 0.000 1.442 48 I CB -0.311 37.740 38.000 0.085 0.000 1.194 48 I HN 0.554 nan 8.210 nan 0.000 0.448 49 G N 0.543 108.717 108.800 -1.044 0.000 2.320 49 G HA2 0.429 4.389 3.960 -0.000 0.000 0.296 49 G HA3 0.429 4.389 3.960 -0.000 0.000 0.296 49 G C -1.909 172.585 174.900 -0.676 0.000 1.306 49 G CA -0.600 43.799 45.100 -1.169 0.000 0.836 49 G HN 0.218 nan 8.290 nan 0.000 0.517 50 E N -1.332 118.694 120.200 -0.291 0.000 2.449 50 E HA 0.819 5.169 4.350 -0.000 0.000 0.278 50 E C -0.943 175.683 176.600 0.044 0.000 0.992 50 E CA -1.004 55.429 56.400 0.055 0.000 0.807 50 E CB 2.884 32.827 29.700 0.406 0.000 1.350 50 E HN 0.776 nan 8.360 nan 0.000 0.462 51 I N -0.594 120.015 120.570 0.065 0.000 3.524 51 I HA 0.343 4.513 4.170 -0.000 0.000 0.312 51 I C -2.359 173.522 176.117 -0.392 0.000 1.203 51 I CA -2.544 58.682 61.300 -0.123 0.000 0.974 51 I CB 2.537 40.482 38.000 -0.091 0.000 1.352 51 I HN 0.342 nan 8.210 nan 0.000 0.475 52 P HA -0.020 nan 4.420 nan 0.000 0.216 52 P C -0.086 177.030 177.300 -0.306 0.000 1.156 52 P CA 1.135 63.967 63.100 -0.447 0.000 0.855 52 P CB -0.031 31.452 31.700 -0.362 0.000 0.786 53 D N -2.132 118.090 120.400 -0.296 0.000 2.336 53 D HA 0.071 4.711 4.640 -0.000 0.000 0.228 53 D C 0.262 176.466 176.300 -0.160 0.000 1.120 53 D CA -0.096 53.793 54.000 -0.184 0.000 0.839 53 D CB -0.782 39.930 40.800 -0.148 0.000 0.932 53 D HN -0.169 nan 8.370 nan 0.000 0.509 54 S N -0.955 114.622 115.700 -0.205 0.000 3.011 54 S HA -0.314 4.155 4.470 -0.000 0.000 0.278 54 S C 1.340 175.869 174.600 -0.120 0.000 1.300 54 S CA 1.163 59.277 58.200 -0.142 0.000 1.248 54 S CB -1.273 61.892 63.200 -0.058 0.000 1.517 54 S HN 0.530 nan 8.310 nan 0.000 0.685 55 R N 0.539 120.953 120.500 -0.144 0.000 2.236 55 R HA 0.066 4.406 4.340 -0.000 0.000 0.208 55 R C 0.150 176.399 176.300 -0.084 0.000 1.036 55 R CA 1.126 57.170 56.100 -0.093 0.000 1.001 55 R CB 0.149 30.399 30.300 -0.083 0.000 0.896 55 R HN 0.333 nan 8.270 nan 0.000 0.464 56 T N 0.951 115.412 114.554 -0.157 0.000 2.815 56 T HA 0.503 4.853 4.350 -0.000 0.000 0.289 56 T C -0.502 174.139 174.700 -0.099 0.000 1.000 56 T CA -0.423 61.620 62.100 -0.094 0.000 0.958 56 T CB 1.505 70.324 68.868 -0.081 0.000 0.944 56 T HN -0.025 nan 8.240 nan 0.000 0.442 57 I N 3.927 124.482 120.570 -0.025 0.000 2.500 57 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 57 I C -0.716 175.337 176.117 -0.107 0.000 1.063 57 I CA -0.956 60.283 61.300 -0.102 0.000 1.062 57 I CB 1.786 39.709 38.000 -0.129 0.000 1.223 57 I HN 0.434 nan 8.210 nan 0.000 0.435 58 N N 5.600 124.245 118.700 -0.093 0.000 2.362 58 N HA 0.536 5.276 4.740 -0.000 0.000 0.298 58 N C -1.378 174.024 175.510 -0.180 0.000 1.048 58 N CA -0.497 52.587 53.050 0.057 0.000 0.858 58 N CB 2.256 40.968 38.487 0.375 0.000 1.218 58 N HN 0.345 nan 8.380 nan 0.000 0.488 59 Y N 0.213 120.642 120.300 0.215 0.000 2.562 59 Y HA 0.383 4.933 4.550 -0.000 0.000 0.343 59 Y C 0.529 176.604 175.900 0.293 0.000 1.025 59 Y CA -1.133 57.033 58.100 0.110 0.000 1.082 59 Y CB 1.196 39.715 38.460 0.098 0.000 1.264 59 Y HN 0.371 nan 8.280 nan 0.000 0.478 60 M N 4.310 124.165 119.600 0.425 0.000 2.238 60 M HA 0.238 4.718 4.480 -0.000 0.000 0.350 60 M C -2.038 174.456 176.300 0.323 0.000 1.321 60 M CA -2.026 53.569 55.300 0.492 0.000 1.097 60 M CB 0.547 33.393 32.600 0.409 0.000 1.713 60 M HN 0.334 nan 8.290 nan 0.000 0.455 61 P HA -0.253 nan 4.420 nan 0.000 0.219 61 P C 1.162 178.524 177.300 0.102 0.000 1.158 61 P CA 2.582 65.784 63.100 0.171 0.000 0.895 61 P CB -0.160 31.623 31.700 0.137 0.000 0.792 62 S N -1.198 114.553 115.700 0.086 0.000 2.402 62 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 62 S C 1.598 176.156 174.600 -0.069 0.000 1.021 62 S CA 1.061 59.272 58.200 0.017 0.000 0.974 62 S CB -1.397 61.820 63.200 0.028 0.000 0.800 62 S HN 0.126 nan 8.310 nan 0.000 0.484 63 L N 0.874 122.056 121.223 -0.068 0.000 2.653 63 L HA 0.342 4.682 4.340 -0.000 0.000 0.231 63 L C 2.182 178.882 176.870 -0.284 0.000 1.153 63 L CA -0.083 54.587 54.840 -0.283 0.000 0.933 63 L CB -0.374 41.561 42.059 -0.206 0.000 1.175 63 L HN 0.247 nan 8.230 nan 0.000 0.473 64 K N 1.875 122.194 120.400 -0.135 0.000 2.107 64 K HA -0.255 4.065 4.320 -0.000 0.000 0.211 64 K C 0.879 177.272 176.600 -0.345 0.000 1.049 64 K CA 2.520 58.714 56.287 -0.156 0.000 0.927 64 K CB 0.102 32.602 32.500 0.000 0.000 0.714 64 K HN 0.537 nan 8.250 nan 0.000 0.452 65 D N -1.757 118.481 120.400 -0.270 0.000 2.469 65 D HA 0.016 4.656 4.640 -0.000 0.000 0.213 65 D C 1.267 177.416 176.300 -0.253 0.000 1.135 65 D CA -0.075 53.783 54.000 -0.237 0.000 0.834 65 D CB 0.336 41.055 40.800 -0.135 0.000 1.009 65 D HN 0.165 nan 8.370 nan 0.000 0.507 66 K N -0.600 119.582 120.400 -0.364 0.000 2.166 66 K HA 0.108 4.428 4.320 -0.000 0.000 0.201 66 K C -0.431 175.987 176.600 -0.304 0.000 1.052 66 K CA 0.571 56.604 56.287 -0.423 0.000 0.969 66 K CB 0.241 32.321 32.500 -0.700 0.000 0.761 66 K HN -0.067 nan 8.250 nan 0.000 0.459 67 F N 0.646 120.456 119.950 -0.234 0.000 2.538 67 F HA 0.491 5.018 4.527 -0.000 0.000 0.325 67 F C -0.127 175.491 175.800 -0.303 0.000 1.066 67 F CA -1.500 56.370 58.000 -0.215 0.000 0.946 67 F CB 1.232 40.157 39.000 -0.125 0.000 1.199 67 F HN -0.217 nan 8.300 nan 0.000 0.473 68 I N 3.437 124.073 120.570 0.111 0.000 2.499 68 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 68 I C -0.890 175.374 176.117 0.245 0.000 1.048 68 I CA -0.411 60.982 61.300 0.155 0.000 1.062 68 I CB 2.067 40.115 38.000 0.081 0.000 1.238 68 I HN 0.346 nan 8.210 nan 0.000 0.426 69 I N 5.144 125.962 120.570 0.413 0.000 2.493 69 I HA 0.563 4.733 4.170 -0.000 0.000 0.298 69 I C -0.018 176.248 176.117 0.248 0.000 0.998 69 I CA -0.201 61.278 61.300 0.298 0.000 1.137 69 I CB 2.018 40.175 38.000 0.261 0.000 1.310 69 I HN 0.677 nan 8.210 nan 0.000 0.445 70 S N 5.632 121.501 115.700 0.281 0.000 2.625 70 S HA 0.821 5.291 4.470 -0.000 0.000 0.271 70 S C -0.935 173.857 174.600 0.321 0.000 1.161 70 S CA -1.095 57.259 58.200 0.256 0.000 0.820 70 S CB 2.731 66.073 63.200 0.238 0.000 1.137 70 S HN 0.821 nan 8.310 nan 0.000 0.470 71 R N -0.191 120.472 120.500 0.271 0.000 2.764 71 R HA 0.714 5.054 4.340 -0.000 0.000 0.270 71 R C -2.258 174.205 176.300 0.271 0.000 1.014 71 R CA -0.776 55.473 56.100 0.248 0.000 0.904 71 R CB 1.423 31.825 30.300 0.170 0.000 1.236 71 R HN 0.600 nan 8.270 nan 0.000 0.466 72 D N 0.801 121.354 120.400 0.255 0.000 2.389 72 D HA 0.196 4.836 4.640 -0.000 0.000 0.256 72 D C -0.390 176.005 176.300 0.159 0.000 1.239 72 D CA -0.472 53.653 54.000 0.208 0.000 0.925 72 D CB 1.125 42.083 40.800 0.263 0.000 1.145 72 D HN 0.532 nan 8.370 nan 0.000 0.542 73 N N 1.965 120.779 118.700 0.190 0.000 2.223 73 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 73 N C 1.658 177.219 175.510 0.084 0.000 1.016 73 N CA 1.068 54.256 53.050 0.230 0.000 0.863 73 N CB 0.034 38.616 38.487 0.159 0.000 0.983 73 N HN 0.533 nan 8.380 nan 0.000 0.429 74 A N 1.041 123.884 122.820 0.039 0.000 1.972 74 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 74 A C 1.800 179.355 177.584 -0.048 0.000 1.169 74 A CA 1.262 53.298 52.037 -0.001 0.000 0.635 74 A CB -0.108 18.896 19.000 0.007 0.000 0.810 74 A HN 0.233 nan 8.150 nan 0.000 0.446 75 K N -0.898 119.461 120.400 -0.069 0.000 2.399 75 K HA 0.120 4.440 4.320 -0.000 0.000 0.204 75 K C -0.409 176.007 176.600 -0.307 0.000 1.023 75 K CA -0.059 56.151 56.287 -0.128 0.000 1.127 75 K CB 0.223 32.694 32.500 -0.048 0.000 0.856 75 K HN 0.363 nan 8.250 nan 0.000 0.514 76 N N 1.393 119.803 118.700 -0.483 0.000 2.714 76 N HA -0.156 4.584 4.740 -0.000 0.000 0.252 76 N C -1.400 173.343 175.510 -1.278 0.000 1.014 76 N CA 0.851 53.205 53.050 -1.161 0.000 0.735 76 N CB -1.009 37.019 38.487 -0.765 0.000 0.924 76 N HN 0.072 nan 8.380 nan 0.000 0.540 77 S N -0.369 114.789 115.700 -0.905 0.000 2.568 77 S HA 0.765 5.235 4.470 -0.000 0.000 0.293 77 S C -0.683 173.637 174.600 -0.467 0.000 1.089 77 S CA -0.775 57.039 58.200 -0.643 0.000 0.945 77 S CB 2.540 65.438 63.200 -0.503 0.000 1.077 77 S HN 0.282 nan 8.310 nan 0.000 0.485 78 L N 2.549 123.495 121.223 -0.462 0.000 2.362 78 L HA 0.722 5.062 4.340 -0.000 0.000 0.271 78 L C -2.086 174.633 176.870 -0.252 0.000 1.002 78 L CA -0.341 54.385 54.840 -0.191 0.000 0.818 78 L CB 1.081 43.120 42.059 -0.033 0.000 1.298 78 L HN 0.659 nan 8.230 nan 0.000 0.420 79 Y N 4.646 125.196 120.300 0.416 0.000 2.499 79 Y HA 0.731 5.281 4.550 -0.000 0.000 0.347 79 Y C -0.950 175.072 175.900 0.203 0.000 0.987 79 Y CA -0.985 57.301 58.100 0.310 0.000 1.044 79 Y CB 2.040 40.580 38.460 0.133 0.000 1.245 79 Y HN 0.512 nan 8.280 nan 0.000 0.461 80 L N 3.060 124.252 121.223 -0.052 0.000 2.441 80 L HA 0.568 4.908 4.340 -0.000 0.000 0.270 80 L C -1.077 175.573 176.870 -0.366 0.000 0.973 80 L CA -0.637 53.893 54.840 -0.516 0.000 0.842 80 L CB 1.577 42.681 42.059 -1.591 0.000 1.239 80 L HN 0.703 nan 8.230 nan 0.000 0.406 81 Q N 4.165 123.846 119.800 -0.197 0.000 2.226 81 Q HA 0.891 5.231 4.340 -0.000 0.000 0.256 81 Q C -1.845 174.085 176.000 -0.117 0.000 0.962 81 Q CA -0.257 55.461 55.803 -0.141 0.000 0.887 81 Q CB 1.598 30.306 28.738 -0.050 0.000 1.282 81 Q HN 0.744 nan 8.270 nan 0.000 0.449 82 L N 2.519 123.774 121.223 0.053 0.000 2.643 82 L HA 0.553 4.893 4.340 -0.000 0.000 0.257 82 L C -0.819 176.091 176.870 0.067 0.000 0.922 82 L CA -0.763 54.124 54.840 0.078 0.000 0.909 82 L CB 1.966 44.063 42.059 0.064 0.000 1.424 82 L HN 0.592 nan 8.230 nan 0.000 0.422 83 R N 0.041 120.592 120.500 0.085 0.000 2.888 83 R HA 0.439 4.779 4.340 -0.000 0.000 0.264 83 R C 0.882 177.240 176.300 0.096 0.000 1.045 83 R CA -0.100 56.045 56.100 0.075 0.000 0.962 83 R CB 2.010 32.346 30.300 0.059 0.000 1.210 83 R HN 0.776 nan 8.270 nan 0.000 0.479 84 S N 0.396 116.149 115.700 0.089 0.000 2.400 84 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 84 S C 1.184 175.852 174.600 0.114 0.000 1.025 84 S CA 1.309 59.571 58.200 0.104 0.000 0.993 84 S CB -0.159 63.097 63.200 0.093 0.000 0.808 84 S HN 0.657 nan 8.310 nan 0.000 0.478 85 E N 1.893 122.155 120.200 0.104 0.000 2.401 85 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 85 E C 0.475 177.162 176.600 0.146 0.000 1.023 85 E CA 0.926 57.392 56.400 0.110 0.000 0.859 85 E CB -0.582 29.174 29.700 0.092 0.000 0.780 85 E HN 0.623 nan 8.360 nan 0.000 0.523 86 D N 1.095 121.601 120.400 0.177 0.000 2.339 86 D HA 0.043 4.683 4.640 -0.000 0.000 0.217 86 D C -0.113 176.346 176.300 0.265 0.000 1.050 86 D CA 0.136 54.293 54.000 0.261 0.000 0.856 86 D CB 0.263 41.244 40.800 0.302 0.000 0.922 86 D HN -0.045 nan 8.370 nan 0.000 0.518 87 S N 0.793 116.605 115.700 0.187 0.000 2.516 87 S HA 0.498 4.968 4.470 -0.000 0.000 0.282 87 S C 0.348 175.032 174.600 0.141 0.000 1.286 87 S CA -0.342 57.961 58.200 0.172 0.000 1.066 87 S CB 1.313 64.600 63.200 0.145 0.000 0.884 87 S HN 0.370 nan 8.310 nan 0.000 0.491 88 A N 2.914 125.822 122.820 0.147 0.000 2.452 88 A HA 0.528 4.848 4.320 -0.000 0.000 0.294 88 A C -1.774 175.801 177.584 -0.015 0.000 1.010 88 A CA -0.882 51.156 52.037 0.002 0.000 0.613 88 A CB 0.414 19.308 19.000 -0.175 0.000 1.363 88 A HN 0.609 nan 8.150 nan 0.000 0.463 89 L N 1.042 122.186 121.223 -0.132 0.000 2.276 89 L HA 0.496 4.836 4.340 -0.000 0.000 0.286 89 L C -1.288 175.336 176.870 -0.410 0.000 1.061 89 L CA -0.323 54.384 54.840 -0.221 0.000 0.807 89 L CB 0.787 42.661 42.059 -0.309 0.000 1.177 89 L HN 0.673 nan 8.230 nan 0.000 0.429 90 Y N 2.899 123.033 120.300 -0.275 0.000 2.331 90 Y HA 0.400 4.950 4.550 -0.000 0.000 0.338 90 Y C -0.571 175.298 175.900 -0.052 0.000 0.992 90 Y CA -0.425 57.623 58.100 -0.088 0.000 1.121 90 Y CB 0.952 39.380 38.460 -0.054 0.000 1.184 90 Y HN 0.301 nan 8.280 nan 0.000 0.469 91 Y N 1.386 121.919 120.300 0.387 0.000 2.409 91 Y HA 0.434 4.984 4.550 -0.000 0.000 0.339 91 Y C -0.067 175.895 175.900 0.104 0.000 1.033 91 Y CA -1.096 57.176 58.100 0.286 0.000 1.094 91 Y CB 1.421 40.067 38.460 0.309 0.000 1.210 91 Y HN 0.586 nan 8.280 nan 0.000 0.456 92 c N 4.789 123.402 118.600 0.021 0.000 2.285 92 c HA 0.845 5.415 4.570 -0.000 0.000 0.335 92 c C -0.585 173.300 174.090 -0.342 0.000 1.267 92 c CA -0.353 55.670 56.329 -0.510 0.000 1.762 92 c CB -1.524 40.729 42.510 -0.429 0.000 2.365 92 c HN 0.620 nan 8.230 nan 0.000 0.527 93 V N 7.043 126.661 119.914 -0.492 0.000 2.789 93 V HA 0.566 4.686 4.120 -0.000 0.000 0.311 93 V C -0.136 175.729 176.094 -0.381 0.000 1.073 93 V CA -0.756 61.211 62.300 -0.556 0.000 0.921 93 V CB 1.730 32.967 31.823 -0.977 0.000 1.009 93 V HN 0.852 nan 8.190 nan 0.000 0.426 94 R N 2.446 122.759 120.500 -0.311 0.000 2.349 94 R HA 0.643 4.983 4.340 -0.000 0.000 0.299 94 R C -1.318 174.902 176.300 -0.133 0.000 1.027 94 R CA -0.662 55.301 56.100 -0.228 0.000 0.958 94 R CB 1.246 31.304 30.300 -0.403 0.000 1.047 94 R HN 0.598 nan 8.270 nan 0.000 0.468 95 L N 4.169 125.399 121.223 0.012 0.000 2.280 95 L HA 0.291 4.631 4.340 -0.000 0.000 0.287 95 L C -1.055 175.951 176.870 0.226 0.000 1.023 95 L CA -0.340 54.563 54.840 0.106 0.000 0.819 95 L CB 1.470 43.634 42.059 0.175 0.000 1.212 95 L HN 0.544 nan 8.230 nan 0.000 0.420 96 D N 4.367 124.871 120.400 0.175 0.000 2.339 96 D HA 0.118 4.758 4.640 -0.000 0.000 0.241 96 D C -1.301 175.103 176.300 0.174 0.000 1.183 96 D CA 0.210 54.355 54.000 0.243 0.000 0.859 96 D CB 0.154 41.052 40.800 0.164 0.000 1.067 96 D HN 0.355 nan 8.370 nan 0.000 0.484 97 F N 3.704 123.655 119.950 0.002 0.000 2.332 97 F HA 0.259 4.786 4.527 -0.000 0.000 0.368 97 F C -0.399 175.352 175.800 -0.081 0.000 1.110 97 F CA -0.838 57.071 58.000 -0.152 0.000 1.087 97 F CB 0.951 39.718 39.000 -0.387 0.000 1.235 97 F HN 0.149 nan 8.300 nan 0.000 0.470 98 D N 5.646 125.952 120.400 -0.157 0.000 2.458 98 D HA 0.043 4.683 4.640 -0.000 0.000 0.258 98 D C -0.283 175.895 176.300 -0.204 0.000 1.134 98 D CA -0.029 53.916 54.000 -0.091 0.000 0.915 98 D CB 1.325 42.087 40.800 -0.062 0.000 1.028 98 D HN 0.341 nan 8.370 nan 0.000 0.508 99 V N 5.679 125.498 119.914 -0.159 0.000 2.000 99 V HA 0.057 4.177 4.120 -0.000 0.000 0.257 99 V C -0.178 175.863 176.094 -0.088 0.000 1.801 99 V CA 0.571 62.770 62.300 -0.167 0.000 1.713 99 V CB -1.058 30.770 31.823 0.009 0.000 1.531 99 V HN 0.394 nan 8.190 nan 0.000 0.493 100 L N 4.010 125.274 121.223 0.068 0.000 2.387 100 L HA 0.401 4.741 4.340 -0.000 0.000 0.259 100 L C 1.001 177.958 176.870 0.144 0.000 1.050 100 L CA -0.581 54.283 54.840 0.040 0.000 0.922 100 L CB 1.203 43.305 42.059 0.071 0.000 1.280 100 L HN 0.461 nan 8.230 nan 0.000 0.449 101 D N 0.927 121.356 120.400 0.049 0.000 2.091 101 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 101 D C 0.121 176.363 176.300 -0.097 0.000 0.980 101 D CA 1.285 55.282 54.000 -0.005 0.000 0.831 101 D CB -0.064 40.733 40.800 -0.005 0.000 0.987 101 D HN 0.156 nan 8.370 nan 0.000 0.460 102 Y N -1.213 119.078 120.300 -0.015 0.000 2.377 102 Y HA 0.458 5.008 4.550 -0.000 0.000 0.339 102 Y C -0.597 175.324 175.900 0.035 0.000 1.011 102 Y CA -1.105 57.028 58.100 0.054 0.000 1.093 102 Y CB 1.323 39.714 38.460 -0.114 0.000 1.201 102 Y HN -0.107 nan 8.280 nan 0.000 0.455 103 W N 0.947 122.265 121.300 0.030 0.000 2.761 103 W HA 0.688 5.348 4.660 -0.000 0.000 0.340 103 W C 0.297 176.859 176.519 0.071 0.000 1.072 103 W CA -1.411 55.943 57.345 0.014 0.000 1.215 103 W CB 1.429 30.844 29.460 -0.075 0.000 1.420 103 W HN 0.687 nan 8.180 nan 0.000 0.519 104 G N 0.355 109.337 108.800 0.304 0.000 2.588 104 G HA2 0.215 4.175 3.960 -0.000 0.000 0.281 104 G HA3 0.215 4.175 3.960 -0.000 0.000 0.281 104 G C 0.070 175.193 174.900 0.372 0.000 1.236 104 G CA -0.463 44.792 45.100 0.258 0.000 0.969 104 G HN 0.585 nan 8.290 nan 0.000 0.504 105 Q N -0.593 119.377 119.800 0.283 0.000 2.403 105 Q HA 0.290 4.630 4.340 -0.000 0.000 0.203 105 Q C 1.110 177.298 176.000 0.312 0.000 0.932 105 Q CA 0.472 56.460 55.803 0.309 0.000 0.945 105 Q CB 0.270 29.114 28.738 0.176 0.000 1.045 105 Q HN 1.011 nan 8.270 nan 0.000 0.511 106 G N 0.633 109.569 108.800 0.227 0.000 2.712 106 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 106 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 106 G C -0.676 174.201 174.900 -0.038 0.000 1.321 106 G CA -0.290 44.747 45.100 -0.104 0.000 0.813 106 G HN 0.077 nan 8.290 nan 0.000 0.599 107 T N -0.459 114.077 114.554 -0.030 0.000 2.848 107 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 107 T C 0.371 175.072 174.700 0.003 0.000 0.995 107 T CA 0.677 62.780 62.100 0.006 0.000 0.970 107 T CB 1.350 70.243 68.868 0.042 0.000 0.976 107 T HN 1.663 nan 8.240 nan 0.000 0.441 108 S N 3.341 119.030 115.700 -0.018 0.000 2.548 108 S HA 0.604 5.074 4.470 -0.000 0.000 0.277 108 S C -0.538 174.065 174.600 0.004 0.000 1.315 108 S CA -0.426 57.770 58.200 -0.007 0.000 1.050 108 S CB 0.208 63.383 63.200 -0.043 0.000 0.918 108 S HN 0.599 nan 8.310 nan 0.000 0.497 109 V N 4.904 124.857 119.914 0.065 0.000 2.577 109 V HA 0.514 4.634 4.120 -0.000 0.000 0.303 109 V C -0.367 175.764 176.094 0.062 0.000 1.042 109 V CA -0.604 61.716 62.300 0.033 0.000 0.872 109 V CB 2.289 34.109 31.823 -0.004 0.000 0.998 109 V HN 0.976 nan 8.190 nan 0.000 0.423 110 T N 4.042 118.608 114.554 0.021 0.000 2.848 110 T HA 0.567 4.917 4.350 -0.000 0.000 0.285 110 T C -0.626 174.125 174.700 0.085 0.000 0.995 110 T CA -0.450 61.683 62.100 0.055 0.000 0.970 110 T CB 1.780 70.641 68.868 -0.011 0.000 0.976 110 T HN 0.307 nan 8.240 nan 0.000 0.441 111 V N 3.034 123.022 119.914 0.123 0.000 2.347 111 V HA 0.810 4.930 4.120 -0.000 0.000 0.280 111 V C 0.032 176.220 176.094 0.157 0.000 1.021 111 V CA -0.333 62.038 62.300 0.118 0.000 0.847 111 V CB 1.132 33.018 31.823 0.105 0.000 0.990 111 V HN 0.959 nan 8.190 nan 0.000 0.444 112 S N 2.777 118.578 115.700 0.168 0.000 2.565 112 S HA 0.342 4.812 4.470 -0.000 0.000 0.274 112 S C 0.562 175.242 174.600 0.134 0.000 1.144 112 S CA 0.132 58.440 58.200 0.179 0.000 0.849 112 S CB 2.020 65.422 63.200 0.336 0.000 1.103 112 S HN 0.885 nan 8.310 nan 0.000 0.455 113 S N 1.651 117.396 115.700 0.074 0.000 2.575 113 S HA 0.515 4.985 4.470 -0.000 0.000 0.215 113 S C 0.889 175.505 174.600 0.026 0.000 0.966 113 S CA 0.210 58.438 58.200 0.047 0.000 0.911 113 S CB -0.135 63.078 63.200 0.022 0.000 0.780 113 S HN 1.114 nan 8.310 nan 0.000 0.514 114 A N 1.662 124.480 122.820 -0.004 0.000 2.327 114 A HA 0.668 4.988 4.320 -0.000 0.000 0.255 114 A C 0.439 178.054 177.584 0.051 0.000 1.099 114 A CA -0.397 51.580 52.037 -0.100 0.000 0.801 114 A CB 0.215 18.939 19.000 -0.459 0.000 1.062 114 A HN 0.360 nan 8.150 nan 0.000 0.496 115 S N -0.453 115.270 115.700 0.038 0.000 2.608 115 S HA 0.551 5.021 4.470 -0.000 0.000 0.291 115 S C 0.406 175.182 174.600 0.293 0.000 1.146 115 S CA -0.066 58.220 58.200 0.143 0.000 1.043 115 S CB 1.270 64.519 63.200 0.082 0.000 1.037 115 S HN 1.030 nan 8.310 nan 0.000 0.520 116 T N 0.240 114.967 114.554 0.289 0.000 2.930 116 T HA 0.400 4.750 4.350 -0.000 0.000 0.306 116 T C -0.446 174.431 174.700 0.295 0.000 1.045 116 T CA -0.411 61.895 62.100 0.344 0.000 1.134 116 T CB 0.206 69.200 68.868 0.209 0.000 0.961 116 T HN 0.567 nan 8.240 nan 0.000 0.545 117 K N 1.592 122.208 120.400 0.360 0.000 2.513 117 K HA 0.565 4.885 4.320 -0.000 0.000 0.251 117 K C 0.195 176.928 176.600 0.221 0.000 0.939 117 K CA -0.831 55.602 56.287 0.244 0.000 0.793 117 K CB 1.761 34.381 32.500 0.199 0.000 1.241 117 K HN 0.921 nan 8.250 nan 0.000 0.431 118 G N 3.379 112.270 108.800 0.151 0.000 2.539 118 G HA2 0.354 4.314 3.960 -0.000 0.000 0.258 118 G HA3 0.354 4.314 3.960 -0.000 0.000 0.258 118 G C -2.423 172.476 174.900 -0.002 0.000 1.202 118 G CA -1.004 44.140 45.100 0.074 0.000 0.851 118 G HN 0.448 nan 8.290 nan 0.000 0.556 119 P HA 0.292 nan 4.420 nan 0.000 0.279 119 P C -0.603 176.632 177.300 -0.108 0.000 1.252 119 P CA -0.419 62.651 63.100 -0.049 0.000 0.811 119 P CB 1.660 33.266 31.700 -0.157 0.000 1.035 120 S N 0.286 115.886 115.700 -0.166 0.000 2.451 120 S HA 0.393 4.862 4.470 -0.000 0.000 0.301 120 S C -0.175 174.031 174.600 -0.658 0.000 1.116 120 S CA -0.611 57.348 58.200 -0.400 0.000 1.093 120 S CB 0.917 63.870 63.200 -0.412 0.000 1.017 120 S HN 0.202 nan 8.310 nan 0.000 0.482 121 V N 4.726 124.250 119.914 -0.649 0.000 2.334 121 V HA 0.481 4.601 4.120 -0.000 0.000 0.281 121 V C -1.107 174.669 176.094 -0.530 0.000 1.016 121 V CA -0.529 61.474 62.300 -0.496 0.000 0.832 121 V CB 0.137 31.807 31.823 -0.255 0.000 0.999 121 V HN 0.706 nan 8.190 nan 0.000 0.439 122 F N 6.459 126.433 119.950 0.041 0.000 2.458 122 F HA 0.641 5.168 4.527 -0.000 0.000 0.330 122 F C -1.985 173.854 175.800 0.065 0.000 1.082 122 F CA -3.081 54.947 58.000 0.048 0.000 0.995 122 F CB 1.498 40.527 39.000 0.049 0.000 1.170 122 F HN 0.271 nan 8.300 nan 0.000 0.478 123 P HA 0.264 nan 4.420 nan 0.000 0.284 123 P C -0.894 176.519 177.300 0.189 0.000 1.253 123 P CA -0.214 63.006 63.100 0.200 0.000 0.800 123 P CB 1.530 33.331 31.700 0.167 0.000 0.961 124 L N 2.408 123.744 121.223 0.188 0.000 2.417 124 L HA 0.388 4.728 4.340 -0.000 0.000 0.258 124 L C 0.946 177.888 176.870 0.120 0.000 1.088 124 L CA -0.831 54.098 54.840 0.148 0.000 0.975 124 L CB 0.482 42.638 42.059 0.160 0.000 1.341 124 L HN 0.401 nan 8.230 nan 0.000 0.431 125 A N 3.742 126.622 122.820 0.100 0.000 2.531 125 A HA 0.329 4.649 4.320 -0.000 0.000 0.236 125 A C -2.186 175.429 177.584 0.051 0.000 1.062 125 A CA -0.721 51.364 52.037 0.081 0.000 0.760 125 A CB -0.441 18.602 19.000 0.071 0.000 0.995 125 A HN 0.379 nan 8.150 nan 0.000 0.501 126 P HA 0.142 nan 4.420 nan 0.000 0.269 126 P C -0.153 177.157 177.300 0.017 0.000 1.252 126 P CA 0.285 63.391 63.100 0.009 0.000 0.780 126 P CB 0.675 32.375 31.700 0.000 0.000 0.829 127 S N 1.159 116.866 115.700 0.012 0.000 2.930 127 S HA 0.217 4.687 4.470 -0.000 0.000 0.257 127 S C 0.487 175.092 174.600 0.008 0.000 1.208 127 S CA 0.065 58.272 58.200 0.013 0.000 1.233 127 S CB -0.634 62.573 63.200 0.011 0.000 0.900 127 S HN 0.459 nan 8.310 nan 0.000 0.472 128 S N 0.924 116.629 115.700 0.008 0.000 2.588 128 S HA 0.577 5.047 4.470 -0.000 0.000 0.275 128 S C -1.257 173.350 174.600 0.013 0.000 1.130 128 S CA -0.890 57.314 58.200 0.006 0.000 0.855 128 S CB 1.069 64.267 63.200 -0.003 0.000 1.116 128 S HN 0.314 nan 8.310 nan 0.000 0.472 129 K N 1.417 121.824 120.400 0.013 0.000 2.166 129 K HA 0.565 4.885 4.320 -0.000 0.000 0.245 129 K C 0.245 176.856 176.600 0.019 0.000 0.967 129 K CA -0.805 55.493 56.287 0.018 0.000 0.863 129 K CB 1.499 34.008 32.500 0.016 0.000 1.107 129 K HN 0.770 nan 8.250 nan 0.000 0.436 134 S N 1.977 117.682 115.700 0.008 0.000 2.421 134 S HA 0.155 4.625 4.470 -0.000 0.000 0.239 134 S C 1.482 176.084 174.600 0.004 0.000 1.054 134 S CA 1.486 59.689 58.200 0.005 0.000 1.035 134 S CB -1.286 61.916 63.200 0.004 0.000 0.840 134 S HN 1.970 nan 8.310 nan 0.000 0.475 135 G N 0.057 108.860 108.800 0.005 0.000 3.129 135 G HA2 0.434 4.394 3.960 -0.000 0.000 0.686 135 G HA3 0.434 4.394 3.960 -0.000 0.000 0.686 135 G C 0.419 175.318 174.900 -0.000 0.000 0.989 135 G CA -0.107 44.995 45.100 0.003 0.000 0.810 135 G HN 2.012 nan 8.290 nan 0.000 0.539 136 G N 0.629 109.428 108.800 -0.002 0.000 2.317 136 G HA2 0.466 4.426 3.960 -0.000 0.000 0.196 136 G HA3 0.466 4.426 3.960 -0.000 0.000 0.196 136 G C -0.104 174.788 174.900 -0.014 0.000 1.255 136 G CA 0.476 45.572 45.100 -0.007 0.000 1.243 136 G HN 1.953 nan 8.290 nan 0.000 0.535 137 T N 0.890 115.432 114.554 -0.020 0.000 2.829 137 T HA 0.795 5.145 4.350 -0.000 0.000 0.280 137 T C 0.243 174.918 174.700 -0.042 0.000 0.999 137 T CA 0.696 62.774 62.100 -0.036 0.000 0.983 137 T CB 1.432 70.276 68.868 -0.041 0.000 0.968 137 T HN 1.681 nan 8.240 nan 0.000 0.446 138 A N 1.876 124.657 122.820 -0.065 0.000 2.330 138 A HA 0.948 5.268 4.320 -0.000 0.000 0.329 138 A C -0.541 176.980 177.584 -0.104 0.000 1.135 138 A CA -0.838 51.157 52.037 -0.069 0.000 0.817 138 A CB 1.126 20.087 19.000 -0.065 0.000 1.269 138 A HN 1.009 nan 8.150 nan 0.000 0.469 139 A N 0.522 123.294 122.820 -0.081 0.000 2.342 139 A HA 0.768 5.088 4.320 -0.000 0.000 0.323 139 A C -0.732 176.799 177.584 -0.088 0.000 1.125 139 A CA -0.408 51.575 52.037 -0.090 0.000 0.785 139 A CB 0.514 19.496 19.000 -0.031 0.000 1.221 139 A HN 1.985 nan 8.150 nan 0.000 0.463 140 L N -0.301 120.838 121.223 -0.139 0.000 2.479 140 L HA 1.088 5.428 4.340 -0.000 0.000 0.255 140 L C -0.024 176.815 176.870 -0.051 0.000 1.026 140 L CA 0.028 54.821 54.840 -0.080 0.000 0.842 140 L CB 1.409 43.396 42.059 -0.119 0.000 1.444 140 L HN 1.338 nan 8.230 nan 0.000 0.409 141 G N -1.284 107.614 108.800 0.163 0.000 2.494 141 G HA2 0.565 4.525 3.960 -0.000 0.000 0.308 141 G HA3 0.565 4.525 3.960 -0.000 0.000 0.308 141 G C -1.981 173.215 174.900 0.493 0.000 1.263 141 G CA -0.285 45.064 45.100 0.414 0.000 0.840 141 G HN 0.820 nan 8.290 nan 0.000 0.479 142 c N -0.482 118.383 118.600 0.442 0.000 2.547 142 c HA 0.713 5.283 4.570 -0.000 0.000 0.313 142 c C -0.625 173.585 174.090 0.201 0.000 1.191 142 c CA -0.538 55.929 56.329 0.230 0.000 1.474 142 c CB 0.825 43.353 42.510 0.031 0.000 2.081 142 c HN 0.766 nan 8.230 nan 0.000 0.476 143 L N 4.625 125.958 121.223 0.183 0.000 2.262 143 L HA 0.648 4.988 4.340 -0.000 0.000 0.288 143 L C -0.590 176.353 176.870 0.122 0.000 1.035 143 L CA 0.195 55.154 54.840 0.199 0.000 0.820 143 L CB 1.011 43.235 42.059 0.274 0.000 1.204 143 L HN 0.503 nan 8.230 nan 0.000 0.424 144 V N 6.410 126.396 119.914 0.120 0.000 2.304 144 V HA 0.430 4.550 4.120 -0.000 0.000 0.269 144 V C 0.059 176.283 176.094 0.216 0.000 1.036 144 V CA -0.534 61.812 62.300 0.076 0.000 0.840 144 V CB 0.521 32.367 31.823 0.039 0.000 1.036 144 V HN 0.853 nan 8.190 nan 0.000 0.466 145 K N 2.421 122.918 120.400 0.162 0.000 2.395 145 K HA 0.638 4.958 4.320 -0.000 0.000 0.247 145 K C -0.848 175.859 176.600 0.178 0.000 0.973 145 K CA -0.793 55.620 56.287 0.209 0.000 0.828 145 K CB 1.852 34.488 32.500 0.226 0.000 1.272 145 K HN 0.296 nan 8.250 nan 0.000 0.439 146 D N 1.043 121.500 120.400 0.096 0.000 2.828 146 D HA -0.183 4.457 4.640 -0.000 0.000 0.241 146 D C -1.237 175.127 176.300 0.106 0.000 1.142 146 D CA 1.408 55.440 54.000 0.053 0.000 0.755 146 D CB -1.384 39.465 40.800 0.082 0.000 1.014 146 D HN 0.601 nan 8.370 nan 0.000 0.420 147 Y N -1.424 118.909 120.300 0.056 0.000 2.602 147 Y HA 0.824 5.374 4.550 -0.000 0.000 0.342 147 Y C -1.033 175.010 175.900 0.238 0.000 1.029 147 Y CA -1.812 56.278 58.100 -0.017 0.000 1.080 147 Y CB 1.639 39.899 38.460 -0.333 0.000 1.284 147 Y HN -0.023 nan 8.280 nan 0.000 0.485 148 F N 2.998 123.119 119.950 0.284 0.000 2.669 148 F HA 0.619 5.146 4.527 -0.000 0.000 0.315 148 F C -3.114 172.952 175.800 0.443 0.000 1.109 148 F CA -1.760 56.459 58.000 0.365 0.000 1.028 148 F CB 2.236 41.351 39.000 0.192 0.000 1.287 148 F HN 0.471 nan 8.300 nan 0.000 0.452 149 P HA 0.269 nan 4.420 nan 0.000 0.332 149 P C -1.012 176.262 177.300 -0.044 0.000 1.298 149 P CA -0.227 62.380 63.100 -0.821 0.000 0.755 149 P CB 1.259 32.330 31.700 -1.048 0.000 1.465 150 E N 0.182 120.223 120.200 -0.265 0.000 2.392 150 E HA 0.260 4.610 4.350 -0.000 0.000 0.259 150 E C -1.781 174.770 176.600 -0.082 0.000 1.108 150 E CA -0.928 55.377 56.400 -0.160 0.000 0.916 150 E CB 0.014 29.488 29.700 -0.377 0.000 0.989 150 E HN 0.439 nan 8.360 nan 0.000 0.432 151 P HA 0.357 nan 4.420 nan 0.000 0.296 151 P C -1.070 176.231 177.300 0.002 0.000 1.297 151 P CA -0.619 62.477 63.100 -0.006 0.000 0.947 151 P CB 1.633 33.310 31.700 -0.039 0.000 1.366 152 V N -3.274 116.580 119.914 -0.099 0.000 2.864 152 V HA 0.874 4.994 4.120 -0.000 0.000 0.314 152 V C -0.201 175.825 176.094 -0.113 0.000 1.073 152 V CA -0.726 61.461 62.300 -0.188 0.000 0.956 152 V CB 1.160 32.679 31.823 -0.506 0.000 1.023 152 V HN 0.792 nan 8.190 nan 0.000 0.435 153 T N 0.176 114.669 114.554 -0.102 0.000 2.856 153 T HA 0.884 5.234 4.350 -0.000 0.000 0.283 153 T C -0.502 174.142 174.700 -0.094 0.000 1.008 153 T CA -0.613 61.443 62.100 -0.072 0.000 0.997 153 T CB 1.639 70.473 68.868 -0.056 0.000 0.992 153 T HN 0.899 nan 8.240 nan 0.000 0.454 163 S N -0.224 115.498 115.700 0.037 0.000 3.477 163 S HA -0.203 4.267 4.470 -0.000 0.000 0.357 163 S C 1.332 175.950 174.600 0.029 0.000 1.083 163 S CA 1.884 60.093 58.200 0.015 0.000 1.042 163 S CB -1.223 61.981 63.200 0.007 0.000 0.911 163 S HN 1.091 nan 8.310 nan 0.000 0.490 164 G N -0.799 108.035 108.800 0.057 0.000 2.213 164 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.236 164 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.236 164 G C 0.898 175.837 174.900 0.066 0.000 0.991 164 G CA 0.883 46.018 45.100 0.058 0.000 0.629 164 G HN 1.540 nan 8.290 nan 0.000 0.517 165 A N -0.568 122.295 122.820 0.071 0.000 1.902 165 A HA 0.463 4.783 4.320 -0.000 0.000 0.217 165 A C 1.353 178.982 177.584 0.075 0.000 1.181 165 A CA 1.819 53.893 52.037 0.062 0.000 0.623 165 A CB -0.087 18.947 19.000 0.056 0.000 0.818 165 A HN 1.383 nan 8.150 nan 0.000 0.443 166 L N 1.047 122.341 121.223 0.120 0.000 2.255 166 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 166 L C 0.851 177.778 176.870 0.095 0.000 1.046 166 L CA 1.098 56.004 54.840 0.109 0.000 0.816 166 L CB 1.143 43.300 42.059 0.162 0.000 1.197 166 L HN 0.306 nan 8.230 nan 0.000 0.427 167 T N -0.910 113.663 114.554 0.031 0.000 2.993 167 T HA 0.185 4.535 4.350 -0.000 0.000 0.260 167 T C 0.713 175.380 174.700 -0.055 0.000 0.939 167 T CA 0.256 62.362 62.100 0.010 0.000 0.886 167 T CB -0.106 68.772 68.868 0.017 0.000 1.209 167 T HN 0.464 nan 8.240 nan 0.000 0.518 168 S N 1.081 116.743 115.700 -0.064 0.000 2.499 168 S HA 0.577 5.047 4.470 -0.000 0.000 0.275 168 S C 0.834 175.339 174.600 -0.157 0.000 1.257 168 S CA 0.736 58.878 58.200 -0.096 0.000 1.050 168 S CB -0.465 62.697 63.200 -0.062 0.000 0.937 168 S HN 1.393 nan 8.310 nan 0.000 0.490 172 H N 1.800 120.787 119.070 -0.139 0.000 3.013 172 H HA 0.519 5.075 4.556 -0.000 0.000 0.326 172 H C -0.789 174.345 175.328 -0.323 0.000 0.973 172 H CA -0.381 55.493 56.048 -0.290 0.000 1.369 172 H CB 2.257 31.770 29.762 -0.415 0.000 1.598 172 H HN 0.588 nan 8.280 nan 0.000 0.518 173 T N 5.018 119.483 114.554 -0.148 0.000 2.756 173 T HA 0.298 4.648 4.350 -0.000 0.000 0.290 173 T C 0.343 174.936 174.700 -0.177 0.000 0.985 173 T CA -0.511 61.554 62.100 -0.057 0.000 0.955 173 T CB 0.090 68.990 68.868 0.052 0.000 0.930 173 T HN 0.154 nan 8.240 nan 0.000 0.451 174 F N 4.614 124.641 119.950 0.129 0.000 2.410 174 F HA 0.348 4.875 4.527 -0.000 0.000 0.334 174 F C -1.335 174.522 175.800 0.096 0.000 1.134 174 F CA -2.138 55.920 58.000 0.098 0.000 1.227 174 F CB 0.121 39.172 39.000 0.086 0.000 1.194 174 F HN 0.325 nan 8.300 nan 0.000 0.571 175 P HA 0.175 nan 4.420 nan 0.000 0.271 175 P C -0.889 176.536 177.300 0.207 0.000 1.216 175 P CA -0.317 62.894 63.100 0.184 0.000 0.771 175 P CB 0.697 32.486 31.700 0.148 0.000 0.864 176 A N 3.261 126.194 122.820 0.188 0.000 2.466 176 A HA 0.386 4.706 4.320 -0.000 0.000 0.238 176 A C 0.465 178.178 177.584 0.215 0.000 1.074 176 A CA -0.204 51.964 52.037 0.219 0.000 0.774 176 A CB -0.117 19.018 19.000 0.224 0.000 1.015 176 A HN 0.498 nan 8.150 nan 0.000 0.498 177 V N 0.518 120.557 119.914 0.209 0.000 2.628 177 V HA 0.691 4.811 4.120 -0.000 0.000 0.306 177 V C -0.375 175.811 176.094 0.152 0.000 1.045 177 V CA -1.101 61.299 62.300 0.167 0.000 0.905 177 V CB 1.418 33.295 31.823 0.090 0.000 0.997 177 V HN 0.875 nan 8.190 nan 0.000 0.436 178 L N 3.897 125.169 121.223 0.083 0.000 2.283 178 L HA 0.474 4.814 4.340 -0.000 0.000 0.287 178 L C 0.396 177.188 176.870 -0.130 0.000 1.073 178 L CA 0.494 55.236 54.840 -0.163 0.000 0.822 178 L CB 0.455 42.414 42.059 -0.167 0.000 1.186 178 L HN 0.914 nan 8.230 nan 0.000 0.436 179 Q N 2.002 121.705 119.800 -0.160 0.000 2.443 179 Q HA 0.343 4.683 4.340 -0.000 0.000 0.232 179 Q C 0.599 176.533 176.000 -0.111 0.000 1.026 179 Q CA -0.110 55.632 55.803 -0.102 0.000 0.924 179 Q CB 0.750 29.436 28.738 -0.086 0.000 1.256 179 Q HN 0.858 nan 8.270 nan 0.000 0.519 183 G N 1.431 110.121 108.800 -0.183 0.000 2.157 183 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.239 183 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.239 183 G C -0.205 174.499 174.900 -0.327 0.000 0.982 183 G CA 0.297 45.244 45.100 -0.255 0.000 0.650 183 G HN 0.752 nan 8.290 nan 0.000 0.527 184 L N -0.310 120.748 121.223 -0.274 0.000 2.334 184 L HA 0.721 5.061 4.340 -0.000 0.000 0.273 184 L C 0.448 177.095 176.870 -0.372 0.000 1.013 184 L CA -1.614 53.087 54.840 -0.232 0.000 0.816 184 L CB 1.086 43.079 42.059 -0.109 0.000 1.278 184 L HN 0.060 nan 8.230 nan 0.000 0.431 185 Y N 0.260 120.363 120.300 -0.328 0.000 2.326 185 Y HA 0.523 5.073 4.550 -0.000 0.000 0.324 185 Y C 0.584 176.121 175.900 -0.606 0.000 1.291 185 Y CA -0.038 57.743 58.100 -0.532 0.000 1.348 185 Y CB 1.687 39.667 38.460 -0.800 0.000 1.294 185 Y HN 0.483 nan 8.280 nan 0.000 0.525 186 S N 1.367 117.016 115.700 -0.085 0.000 2.537 186 S HA 0.775 5.245 4.470 -0.000 0.000 0.271 186 S C -2.003 172.728 174.600 0.219 0.000 1.148 186 S CA -0.653 57.604 58.200 0.096 0.000 0.868 186 S CB 0.643 63.886 63.200 0.072 0.000 1.115 186 S HN 0.634 nan 8.310 nan 0.000 0.461 187 L N 0.580 121.974 121.223 0.285 0.000 2.720 187 L HA 0.940 5.280 4.340 -0.000 0.000 0.261 187 L C -0.927 176.093 176.870 0.251 0.000 1.046 187 L CA -0.451 54.550 54.840 0.267 0.000 0.886 187 L CB 1.361 43.597 42.059 0.296 0.000 1.493 187 L HN 0.436 nan 8.230 nan 0.000 0.407 188 S N -0.045 115.836 115.700 0.302 0.000 2.568 188 S HA 0.850 5.320 4.470 -0.000 0.000 0.293 188 S C -1.101 173.755 174.600 0.426 0.000 1.089 188 S CA -0.563 57.836 58.200 0.331 0.000 0.945 188 S CB 1.721 65.095 63.200 0.290 0.000 1.077 188 S HN 0.860 nan 8.310 nan 0.000 0.485 189 S N 1.756 117.687 115.700 0.384 0.000 2.647 189 S HA 0.724 5.194 4.470 -0.000 0.000 0.300 189 S C -0.806 174.089 174.600 0.491 0.000 1.129 189 S CA -0.578 57.871 58.200 0.415 0.000 1.029 189 S CB 0.420 63.858 63.200 0.397 0.000 1.007 189 S HN 0.712 nan 8.310 nan 0.000 0.484 190 V N 2.353 122.467 119.914 0.334 0.000 3.074 190 V HA 1.029 5.149 4.120 -0.000 0.000 0.314 190 V C -0.566 175.438 176.094 -0.151 0.000 1.117 190 V CA -0.749 61.638 62.300 0.144 0.000 1.014 190 V CB 1.531 33.479 31.823 0.207 0.000 1.057 190 V HN 0.772 nan 8.190 nan 0.000 0.438 191 V N 1.529 121.218 119.914 -0.375 0.000 2.969 191 V HA 0.765 4.885 4.120 -0.000 0.000 0.304 191 V C -0.303 175.560 176.094 -0.385 0.000 1.192 191 V CA 0.493 62.493 62.300 -0.499 0.000 0.962 191 V CB 2.653 33.920 31.823 -0.925 0.000 1.045 191 V HN 1.485 nan 8.190 nan 0.000 0.428 192 T N 3.653 118.036 114.554 -0.284 0.000 2.795 192 T HA 0.825 5.175 4.350 -0.000 0.000 0.282 192 T C -0.274 174.281 174.700 -0.242 0.000 0.980 192 T CA -0.102 61.867 62.100 -0.218 0.000 1.012 192 T CB 1.304 70.100 68.868 -0.120 0.000 0.936 192 T HN 1.618 nan 8.240 nan 0.000 0.457 193 V N -1.141 118.624 119.914 -0.249 0.000 3.156 193 V HA 0.875 4.995 4.120 -0.000 0.000 0.310 193 V C -3.027 173.001 176.094 -0.110 0.000 1.234 193 V CA -3.116 59.058 62.300 -0.210 0.000 1.065 193 V CB 1.804 33.387 31.823 -0.400 0.000 1.088 193 V HN 0.758 nan 8.190 nan 0.000 0.451 194 P HA 0.284 nan 4.420 nan 0.000 0.282 194 P C 0.564 177.868 177.300 0.008 0.000 1.262 194 P CA 0.171 63.267 63.100 -0.006 0.000 0.773 194 P CB 1.635 33.347 31.700 0.020 0.000 0.879 195 S N 2.791 118.489 115.700 -0.003 0.000 2.380 195 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 195 S C 1.983 176.600 174.600 0.029 0.000 1.043 195 S CA 2.279 60.484 58.200 0.007 0.000 1.038 195 S CB -0.919 62.282 63.200 0.002 0.000 0.872 195 S HN 0.737 nan 8.310 nan 0.000 0.456 196 S N 1.395 117.112 115.700 0.029 0.000 2.419 196 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 196 S C 1.859 176.491 174.600 0.052 0.000 1.019 196 S CA 1.271 59.491 58.200 0.034 0.000 0.982 196 S CB -0.494 62.721 63.200 0.025 0.000 0.789 196 S HN 0.376 nan 8.310 nan 0.000 0.490 197 S N 1.880 117.628 115.700 0.080 0.000 2.387 197 S HA 0.199 4.669 4.470 -0.000 0.000 0.226 197 S C 1.718 176.410 174.600 0.154 0.000 1.026 197 S CA 0.785 59.058 58.200 0.121 0.000 0.972 197 S CB -0.611 62.713 63.200 0.207 0.000 0.814 197 S HN 0.460 nan 8.310 nan 0.000 0.477 198 L N 0.828 122.158 121.223 0.178 0.000 2.149 198 L HA -0.291 4.049 4.340 -0.000 0.000 0.223 198 L C 2.505 179.451 176.870 0.127 0.000 1.089 198 L CA 1.598 56.550 54.840 0.187 0.000 0.800 198 L CB -1.023 41.100 42.059 0.107 0.000 0.897 198 L HN 0.462 nan 8.230 nan 0.000 0.443 199 G N -2.115 106.731 108.800 0.076 0.000 2.551 199 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.216 199 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.216 199 G C 0.741 175.656 174.900 0.026 0.000 1.137 199 G CA 0.487 45.615 45.100 0.048 0.000 0.798 199 G HN 0.302 nan 8.290 nan 0.000 0.536 206 Y N 2.832 123.206 120.300 0.124 0.000 2.328 206 Y HA 0.721 5.271 4.550 -0.000 0.000 0.333 206 Y C 0.195 176.264 175.900 0.281 0.000 0.958 206 Y CA -1.177 57.056 58.100 0.223 0.000 1.167 206 Y CB 0.984 39.564 38.460 0.200 0.000 1.151 206 Y HN 0.461 nan 8.280 nan 0.000 0.470 207 I N 3.916 124.717 120.570 0.386 0.000 2.465 207 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 207 I C -0.568 175.507 176.117 -0.070 0.000 1.014 207 I CA -0.986 60.406 61.300 0.152 0.000 1.093 207 I CB 1.481 39.512 38.000 0.051 0.000 1.267 207 I HN 0.654 nan 8.210 nan 0.000 0.431 208 c N 2.974 121.282 118.600 -0.486 0.000 2.319 208 c HA 0.598 5.168 4.570 -0.000 0.000 0.335 208 c C -0.256 173.525 174.090 -0.516 0.000 1.274 208 c CA -0.813 54.881 56.329 -1.058 0.000 1.806 208 c CB -0.370 41.179 42.510 -1.602 0.000 2.329 208 c HN 0.800 nan 8.230 nan 0.000 0.524 209 N N 2.417 120.860 118.700 -0.428 0.000 2.457 209 N HA 0.549 5.289 4.740 -0.000 0.000 0.250 209 N C -0.758 174.609 175.510 -0.238 0.000 0.982 209 N CA -0.444 52.458 53.050 -0.247 0.000 0.941 209 N CB 1.588 39.980 38.487 -0.158 0.000 1.120 209 N HN 0.650 nan 8.380 nan 0.000 0.505 210 V N 1.972 121.763 119.914 -0.204 0.000 2.472 210 V HA 0.467 4.587 4.120 -0.000 0.000 0.290 210 V C -0.202 175.812 176.094 -0.132 0.000 1.037 210 V CA -0.699 61.492 62.300 -0.181 0.000 0.908 210 V CB 1.498 33.205 31.823 -0.193 0.000 0.985 210 V HN 0.678 nan 8.190 nan 0.000 0.454 211 N N 1.911 120.541 118.700 -0.117 0.000 2.430 211 N HA 0.309 5.049 4.740 -0.000 0.000 0.290 211 N C -1.213 174.269 175.510 -0.046 0.000 1.063 211 N CA -0.479 52.525 53.050 -0.077 0.000 0.883 211 N CB 1.266 39.707 38.487 -0.076 0.000 1.465 211 N HN 0.852 nan 8.380 nan 0.000 0.493 212 H N 4.100 123.081 119.070 -0.148 0.000 2.791 212 H HA 0.246 4.802 4.556 -0.000 0.000 0.272 212 H C 0.260 175.533 175.328 -0.092 0.000 1.188 212 H CA -0.321 55.633 56.048 -0.155 0.000 1.436 212 H CB 0.860 30.514 29.762 -0.180 0.000 1.467 212 H HN 0.527 nan 8.280 nan 0.000 0.500 213 K N 2.884 123.120 120.400 -0.274 0.000 2.032 213 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 213 K C -1.020 175.395 176.600 -0.307 0.000 1.048 213 K CA 1.208 57.353 56.287 -0.235 0.000 0.927 213 K CB -0.823 31.575 32.500 -0.169 0.000 0.712 213 K HN 0.456 nan 8.250 nan 0.000 0.441 214 P HA -0.182 nan 4.420 nan 0.000 0.218 214 P C 0.974 178.154 177.300 -0.200 0.000 1.147 214 P CA 1.702 64.584 63.100 -0.363 0.000 0.827 214 P CB 0.016 31.436 31.700 -0.467 0.000 0.778 215 S N -3.657 111.927 115.700 -0.193 0.000 2.650 215 S HA 0.185 4.655 4.470 -0.000 0.000 0.240 215 S C 0.347 174.956 174.600 0.015 0.000 1.007 215 S CA -0.435 57.785 58.200 0.033 0.000 0.984 215 S CB -1.191 62.155 63.200 0.243 0.000 0.910 215 S HN 0.046 nan 8.310 nan 0.000 0.509 216 N N 1.075 119.749 118.700 -0.044 0.000 2.714 216 N HA -0.136 4.604 4.740 -0.000 0.000 0.252 216 N C -0.984 174.524 175.510 -0.003 0.000 1.014 216 N CA 1.145 54.177 53.050 -0.030 0.000 0.735 216 N CB -1.541 36.934 38.487 -0.020 0.000 0.924 216 N HN 0.430 nan 8.380 nan 0.000 0.540 217 T N 0.611 115.175 114.554 0.018 0.000 2.794 217 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 217 T C 0.057 174.753 174.700 -0.005 0.000 0.987 217 T CA -0.443 61.671 62.100 0.024 0.000 0.993 217 T CB 1.839 70.748 68.868 0.068 0.000 0.939 217 T HN 0.135 nan 8.240 nan 0.000 0.449 218 K N 2.783 123.168 120.400 -0.025 0.000 2.541 218 K HA 0.651 4.971 4.320 -0.000 0.000 0.250 218 K C -1.699 174.868 176.600 -0.056 0.000 0.950 218 K CA -0.561 55.699 56.287 -0.045 0.000 0.805 218 K CB 1.270 33.746 32.500 -0.041 0.000 1.166 218 K HN 0.364 nan 8.250 nan 0.000 0.430 219 V N 3.083 122.949 119.914 -0.080 0.000 2.656 219 V HA 0.407 4.527 4.120 -0.000 0.000 0.307 219 V C -1.120 174.909 176.094 -0.108 0.000 1.051 219 V CA -0.875 61.372 62.300 -0.089 0.000 0.893 219 V CB 2.074 33.831 31.823 -0.109 0.000 0.999 219 V HN 0.771 nan 8.190 nan 0.000 0.426 220 D N 3.373 123.719 120.400 -0.090 0.000 2.440 220 D HA 0.324 4.964 4.640 -0.000 0.000 0.252 220 D C -0.514 175.740 176.300 -0.077 0.000 1.180 220 D CA -0.531 53.411 54.000 -0.096 0.000 0.894 220 D CB 2.221 42.981 40.800 -0.068 0.000 1.111 220 D HN 0.397 nan 8.370 nan 0.000 0.544 221 K N 1.717 122.057 120.400 -0.100 0.000 2.185 221 K HA 0.240 4.560 4.320 -0.000 0.000 0.269 221 K C -0.410 176.185 176.600 -0.009 0.000 0.987 221 K CA -0.675 55.581 56.287 -0.051 0.000 0.865 221 K CB 1.275 33.738 32.500 -0.061 0.000 1.090 221 K HN 0.039 nan 8.250 nan 0.000 0.450 222 K N 3.930 124.353 120.400 0.038 0.000 2.227 222 K HA 0.311 4.631 4.320 -0.000 0.000 0.280 222 K C -0.827 175.854 176.600 0.135 0.000 1.041 222 K CA -0.724 55.617 56.287 0.090 0.000 0.905 222 K CB 0.874 33.414 32.500 0.067 0.000 1.068 222 K HN 0.422 nan 8.250 nan 0.000 0.470 227 P HA 0.088 nan 4.420 nan 0.000 0.276 227 P C -0.618 176.716 177.300 0.056 0.000 1.253 227 P CA -0.163 62.976 63.100 0.066 0.000 0.766 227 P CB 0.556 32.291 31.700 0.058 0.000 0.845 233 C N 0.000 119.311 119.300 0.019 0.000 2.653 233 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 233 C CA 0.000 59.027 59.018 0.015 0.000 1.963 233 C CB 0.000 27.748 27.740 0.014 0.000 2.134 233 C HN 0.000 nan 8.230 nan 0.000 0.568