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 3cfk_1_B 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 KKVXXEPK 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 0.000 176.579 176.600 -0.034 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 V N 2.386 122.229 119.914 -0.119 0.000 2.555 2 V HA 0.217 4.337 4.120 0.000 0.000 0.286 2 V C -0.286 175.784 176.094 -0.040 0.000 1.044 2 V CA 0.473 62.677 62.300 -0.160 0.000 1.026 2 V CB 0.818 32.199 31.823 -0.737 0.000 0.981 2 V HN 0.472 nan 8.190 nan 0.000 0.480 3 K N 5.451 125.873 120.400 0.037 0.000 2.378 3 K HA 0.676 4.996 4.320 0.000 0.000 0.252 3 K C -1.304 175.341 176.600 0.075 0.000 0.931 3 K CA -0.585 55.728 56.287 0.044 0.000 0.794 3 K CB 2.222 34.731 32.500 0.015 0.000 1.181 3 K HN 0.467 nan 8.250 nan 0.000 0.425 4 L N 4.732 126.001 121.223 0.076 0.000 2.462 4 L HA 0.356 4.696 4.340 0.000 0.000 0.255 4 L C -1.000 175.900 176.870 0.050 0.000 1.076 4 L CA -0.508 54.371 54.840 0.065 0.000 0.920 4 L CB 0.718 42.826 42.059 0.081 0.000 1.214 4 L HN 0.440 nan 8.230 nan 0.000 0.472 5 L N 2.561 123.796 121.223 0.021 0.000 2.268 5 L HA 0.316 4.656 4.340 0.000 0.000 0.289 5 L C 0.243 177.136 176.870 0.039 0.000 1.064 5 L CA -0.366 54.493 54.840 0.031 0.000 0.824 5 L CB 1.001 43.067 42.059 0.011 0.000 1.202 5 L HN 0.513 nan 8.230 nan 0.000 0.433 6 E N 2.119 122.366 120.200 0.077 0.000 2.349 6 E HA 0.470 4.820 4.350 0.000 0.000 0.265 6 E C -0.237 176.421 176.600 0.097 0.000 1.064 6 E CA -0.104 56.370 56.400 0.122 0.000 0.886 6 E CB 1.479 31.290 29.700 0.186 0.000 1.036 6 E HN 0.657 nan 8.360 nan 0.000 0.413 7 S N -0.412 115.353 115.700 0.109 0.000 2.643 7 S HA 0.709 5.179 4.470 0.000 0.000 0.270 7 S C 0.465 175.100 174.600 0.059 0.000 1.166 7 S CA -0.438 57.802 58.200 0.067 0.000 0.815 7 S CB 1.472 64.699 63.200 0.046 0.000 1.139 7 S HN 0.944 nan 8.310 nan 0.000 0.472 8 G N -0.696 108.117 108.800 0.021 0.000 2.184 8 G HA2 0.101 4.061 3.960 0.000 0.000 0.206 8 G HA3 0.101 4.061 3.960 0.000 0.000 0.206 8 G C 0.649 175.525 174.900 -0.040 0.000 0.995 8 G CA 0.180 45.276 45.100 -0.006 0.000 0.651 8 G HN 1.506 nan 8.290 nan 0.000 0.511 9 G N -0.729 108.050 108.800 -0.035 0.000 2.563 9 G HA2 0.838 4.798 3.960 0.000 0.000 0.283 9 G HA3 0.838 4.798 3.960 0.000 0.000 0.283 9 G C 0.722 175.592 174.900 -0.050 0.000 1.309 9 G CA 0.968 46.036 45.100 -0.052 0.000 1.022 9 G HN 1.831 nan 8.290 nan 0.000 0.501 10 G N -1.805 106.963 108.800 -0.052 0.000 2.278 10 G HA2 0.268 4.228 3.960 0.000 0.000 0.265 10 G HA3 0.268 4.228 3.960 0.000 0.000 0.265 10 G C -1.258 173.613 174.900 -0.049 0.000 1.329 10 G CA -0.476 44.588 45.100 -0.059 0.000 1.017 10 G HN 0.975 nan 8.290 nan 0.000 0.472 11 L N 1.292 122.492 121.223 -0.038 0.000 2.331 11 L HA 0.694 5.034 4.340 0.000 0.000 0.278 11 L C 0.730 177.605 176.870 0.007 0.000 1.106 11 L CA 0.698 55.535 54.840 -0.004 0.000 0.824 11 L CB 0.899 42.977 42.059 0.032 0.000 1.142 11 L HN 1.376 nan 8.230 nan 0.000 0.443 12 A N 4.609 127.440 122.820 0.019 0.000 2.413 12 A HA 0.622 4.942 4.320 0.000 0.000 0.307 12 A C -0.965 176.640 177.584 0.035 0.000 1.087 12 A CA -0.655 51.389 52.037 0.012 0.000 0.750 12 A CB 1.243 20.235 19.000 -0.013 0.000 1.296 12 A HN 0.673 nan 8.150 nan 0.000 0.423 13 Q N 1.001 120.816 119.800 0.025 0.000 2.259 13 Q HA 0.367 4.707 4.340 0.000 0.000 0.246 13 Q C -2.329 173.682 176.000 0.019 0.000 0.920 13 Q CA -1.692 54.129 55.803 0.030 0.000 0.895 13 Q CB 0.814 29.565 28.738 0.021 0.000 1.220 13 Q HN 0.427 nan 8.270 nan 0.000 0.439 14 P HA -0.052 nan 4.420 nan 0.000 0.265 14 P C 0.405 177.704 177.300 -0.001 0.000 1.193 14 P CA 1.030 64.139 63.100 0.015 0.000 0.765 14 P CB 0.518 32.230 31.700 0.020 0.000 0.823 15 G N 1.715 110.507 108.800 -0.012 0.000 2.299 15 G HA2 -0.184 3.776 3.960 0.000 0.000 0.237 15 G HA3 -0.184 3.776 3.960 0.000 0.000 0.237 15 G C 0.679 175.559 174.900 -0.033 0.000 1.027 15 G CA -0.053 45.033 45.100 -0.024 0.000 0.619 15 G HN 0.894 nan 8.290 nan 0.000 0.513 16 G N 0.146 108.929 108.800 -0.028 0.000 2.616 16 G HA2 0.641 4.601 3.960 0.000 0.000 0.268 16 G HA3 0.641 4.601 3.960 0.000 0.000 0.268 16 G C 0.439 175.308 174.900 -0.051 0.000 1.213 16 G CA 1.145 46.224 45.100 -0.034 0.000 0.926 16 G HN 1.684 nan 8.290 nan 0.000 0.523 17 S N -1.542 114.125 115.700 -0.056 0.000 2.689 17 S HA 0.820 5.290 4.470 0.000 0.000 0.306 17 S C -1.030 173.525 174.600 -0.075 0.000 1.104 17 S CA -0.768 57.388 58.200 -0.073 0.000 0.973 17 S CB 2.013 65.168 63.200 -0.074 0.000 1.121 17 S HN 0.830 nan 8.310 nan 0.000 0.523 18 L N 0.371 121.537 121.223 -0.095 0.000 2.545 18 L HA 0.595 4.935 4.340 0.000 0.000 0.258 18 L C -1.406 175.390 176.870 -0.123 0.000 0.942 18 L CA -0.310 54.467 54.840 -0.105 0.000 0.855 18 L CB 2.246 44.229 42.059 -0.127 0.000 1.374 18 L HN 0.983 nan 8.230 nan 0.000 0.411 19 K N 4.628 124.966 120.400 -0.102 0.000 2.483 19 K HA 0.657 4.977 4.320 0.000 0.000 0.256 19 K C -1.526 175.032 176.600 -0.071 0.000 0.961 19 K CA -0.501 55.733 56.287 -0.088 0.000 0.873 19 K CB 0.819 33.283 32.500 -0.060 0.000 1.107 19 K HN 0.647 nan 8.250 nan 0.000 0.432 20 L N 2.697 123.838 121.223 -0.137 0.000 2.379 20 L HA 0.462 4.802 4.340 0.000 0.000 0.269 20 L C 0.228 177.170 176.870 0.122 0.000 1.084 20 L CA -0.554 54.232 54.840 -0.090 0.000 0.802 20 L CB 1.593 43.455 42.059 -0.329 0.000 1.175 20 L HN 0.778 nan 8.230 nan 0.000 0.448 21 S N 0.467 116.315 115.700 0.246 0.000 2.651 21 S HA 0.677 5.147 4.470 0.000 0.000 0.279 21 S C -1.179 173.564 174.600 0.237 0.000 1.148 21 S CA -0.835 57.549 58.200 0.306 0.000 0.837 21 S CB 2.065 65.466 63.200 0.334 0.000 1.138 21 S HN 0.757 nan 8.310 nan 0.000 0.478 22 c N 1.648 120.275 118.600 0.045 0.000 2.716 22 c HA 0.820 5.390 4.570 0.000 0.000 0.366 22 c C -0.345 173.647 174.090 -0.164 0.000 1.073 22 c CA 0.287 56.599 56.329 -0.028 0.000 1.260 22 c CB 0.098 42.548 42.510 -0.101 0.000 1.755 22 c HN 1.383 nan 8.230 nan 0.000 0.475 23 A N 4.223 126.963 122.820 -0.133 0.000 2.317 23 A HA 0.930 5.250 4.320 0.000 0.000 0.327 23 A C -0.120 177.348 177.584 -0.193 0.000 1.178 23 A CA 0.124 52.036 52.037 -0.208 0.000 0.817 23 A CB 1.104 20.018 19.000 -0.144 0.000 1.189 23 A HN 1.994 nan 8.150 nan 0.000 0.489 24 A N 1.720 124.348 122.820 -0.321 0.000 2.350 24 A HA 0.881 5.201 4.320 0.000 0.000 0.324 24 A C 0.084 177.468 177.584 -0.334 0.000 1.118 24 A CA 0.110 51.994 52.037 -0.255 0.000 0.783 24 A CB 1.089 19.953 19.000 -0.228 0.000 1.236 24 A HN 2.107 nan 8.150 nan 0.000 0.457 25 S N -0.012 115.552 115.700 -0.226 0.000 2.638 25 S HA 0.769 5.239 4.470 0.000 0.000 0.274 25 S C 0.489 175.016 174.600 -0.121 0.000 1.157 25 S CA 0.125 58.192 58.200 -0.222 0.000 0.826 25 S CB 1.154 64.276 63.200 -0.129 0.000 1.139 25 S HN 2.637 nan 8.310 nan 0.000 0.474 26 G N -0.030 108.715 108.800 -0.093 0.000 2.157 26 G HA2 -0.074 3.886 3.960 0.000 0.000 0.248 26 G HA3 -0.074 3.886 3.960 0.000 0.000 0.248 26 G C -0.209 174.771 174.900 0.133 0.000 0.979 26 G CA 0.611 45.722 45.100 0.017 0.000 0.650 26 G HN 1.978 nan 8.290 nan 0.000 0.529 27 F N -2.230 117.676 119.950 -0.074 0.000 2.713 27 F HA 0.691 5.219 4.527 0.000 0.000 0.311 27 F C -0.810 175.027 175.800 0.062 0.000 1.141 27 F CA -1.829 56.146 58.000 -0.040 0.000 0.939 27 F CB 0.701 39.594 39.000 -0.179 0.000 1.325 27 F HN -0.092 nan 8.300 nan 0.000 0.453 28 D N 1.943 122.504 120.400 0.268 0.000 2.545 28 D HA 0.057 4.697 4.640 0.000 0.000 0.227 28 D C 0.924 177.395 176.300 0.284 0.000 1.150 28 D CA -0.067 54.050 54.000 0.194 0.000 1.046 28 D CB -0.453 40.470 40.800 0.206 0.000 1.098 28 D HN 0.563 nan 8.370 nan 0.000 0.502 29 F N 3.123 122.962 119.950 -0.186 0.000 2.147 29 F HA -0.250 4.277 4.527 0.000 0.000 0.301 29 F C 1.995 177.842 175.800 0.078 0.000 1.084 29 F CA 1.514 59.430 58.000 -0.140 0.000 1.268 29 F CB 0.164 38.939 39.000 -0.376 0.000 1.009 29 F HN 0.253 nan 8.300 nan 0.000 0.486 30 R N -0.154 120.436 120.500 0.150 0.000 2.154 30 R HA -0.197 4.143 4.340 0.000 0.000 0.248 30 R C 2.134 178.406 176.300 -0.048 0.000 1.155 30 R CA 1.827 57.950 56.100 0.039 0.000 0.979 30 R CB -0.350 29.984 30.300 0.057 0.000 0.869 30 R HN 0.371 nan 8.270 nan 0.000 0.452 31 R N -1.380 119.130 120.500 0.017 0.000 2.280 31 R HA 0.076 4.416 4.340 0.000 0.000 0.195 31 R C -0.139 176.062 176.300 -0.166 0.000 0.935 31 R CA 0.222 56.271 56.100 -0.086 0.000 1.033 31 R CB 0.386 30.617 30.300 -0.115 0.000 0.964 31 R HN 0.106 nan 8.270 nan 0.000 0.489 32 Y N -0.931 119.327 120.300 -0.071 0.000 2.420 32 Y HA 0.172 4.722 4.550 0.000 0.000 0.334 32 Y C -0.040 175.808 175.900 -0.086 0.000 1.094 32 Y CA -1.230 56.871 58.100 0.002 0.000 1.126 32 Y CB 0.780 39.281 38.460 0.068 0.000 1.217 32 Y HN -0.102 nan 8.280 nan 0.000 0.462 33 W N 3.836 125.120 121.300 -0.028 0.000 2.170 33 W HA 0.374 5.034 4.660 0.000 0.000 0.336 33 W C -0.453 176.042 176.519 -0.040 0.000 1.283 33 W CA -0.286 57.016 57.345 -0.071 0.000 1.224 33 W CB 0.335 29.774 29.460 -0.036 0.000 1.132 33 W HN 0.126 nan 8.180 nan 0.000 0.571 34 M N 1.870 121.532 119.600 0.103 0.000 2.591 34 M HA 0.464 4.944 4.480 0.000 0.000 0.306 34 M C -0.484 175.810 176.300 -0.011 0.000 1.190 34 M CA -0.765 54.524 55.300 -0.017 0.000 0.889 34 M CB 1.933 34.458 32.600 -0.125 0.000 1.728 34 M HN 0.280 nan 8.290 nan 0.000 0.458 35 T N 0.456 114.928 114.554 -0.136 0.000 2.906 35 T HA 0.629 4.979 4.350 0.000 0.000 0.295 35 T C -1.582 172.921 174.700 -0.328 0.000 1.061 35 T CA -0.479 61.550 62.100 -0.120 0.000 1.000 35 T CB 1.475 70.347 68.868 0.008 0.000 1.103 35 T HN 0.558 nan 8.240 nan 0.000 0.486 36 W N 1.150 122.337 121.300 -0.188 0.000 2.573 36 W HA 0.709 5.369 4.660 0.000 0.000 0.326 36 W C -0.829 175.578 176.519 -0.187 0.000 1.049 36 W CA -0.519 56.741 57.345 -0.141 0.000 1.220 36 W CB 1.511 30.905 29.460 -0.110 0.000 1.373 36 W HN 0.370 nan 8.180 nan 0.000 0.507 37 V N 3.471 123.515 119.914 0.217 0.000 2.962 37 V HA 0.651 4.771 4.120 0.000 0.000 0.313 37 V C -0.362 175.881 176.094 0.249 0.000 1.099 37 V CA -1.351 61.070 62.300 0.201 0.000 0.971 37 V CB 2.136 34.099 31.823 0.234 0.000 1.028 37 V HN 0.603 nan 8.190 nan 0.000 0.430 38 R N 2.350 122.906 120.500 0.093 0.000 2.837 38 R HA 0.814 5.154 4.340 0.000 0.000 0.271 38 R C -1.278 175.037 176.300 0.025 0.000 0.993 38 R CA -0.920 55.087 56.100 -0.154 0.000 0.931 38 R CB 2.381 32.240 30.300 -0.735 0.000 1.206 38 R HN 0.644 nan 8.270 nan 0.000 0.474 39 Q N 1.768 121.556 119.800 -0.021 0.000 2.350 39 Q HA 0.434 4.774 4.340 0.000 0.000 0.255 39 Q C -1.273 174.735 176.000 0.013 0.000 0.951 39 Q CA -0.518 55.335 55.803 0.084 0.000 0.751 39 Q CB 2.111 31.005 28.738 0.259 0.000 1.296 39 Q HN 0.856 nan 8.270 nan 0.000 0.453 40 A N 4.502 127.332 122.820 0.017 0.000 2.448 40 A HA 0.448 4.768 4.320 0.000 0.000 0.239 40 A C -2.276 175.342 177.584 0.057 0.000 1.080 40 A CA -0.887 51.171 52.037 0.036 0.000 0.779 40 A CB -0.243 18.789 19.000 0.053 0.000 1.026 40 A HN 0.561 nan 8.150 nan 0.000 0.499 41 P HA 0.248 nan 4.420 nan 0.000 0.263 41 P C 0.864 178.210 177.300 0.077 0.000 1.195 41 P CA 1.764 64.909 63.100 0.075 0.000 0.762 41 P CB 0.457 32.213 31.700 0.093 0.000 0.799 42 G N 1.862 110.706 108.800 0.073 0.000 2.168 42 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 42 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 42 G C 0.160 175.094 174.900 0.058 0.000 0.997 42 G CA 0.302 45.441 45.100 0.065 0.000 0.708 42 G HN 0.543 nan 8.290 nan 0.000 0.520 43 K N -0.948 119.488 120.400 0.060 0.000 2.261 43 K HA 0.663 4.984 4.320 0.000 0.000 0.242 43 K C 0.978 177.613 176.600 0.058 0.000 1.083 43 K CA -0.490 55.831 56.287 0.057 0.000 0.880 43 K CB 1.314 33.850 32.500 0.060 0.000 1.353 43 K HN 0.220 nan 8.250 nan 0.000 0.486 44 G N 0.296 109.130 108.800 0.057 0.000 2.543 44 G HA2 0.401 4.361 3.960 0.000 0.000 0.290 44 G HA3 0.401 4.361 3.960 0.000 0.000 0.290 44 G C -0.467 174.484 174.900 0.084 0.000 1.310 44 G CA -0.734 44.401 45.100 0.059 0.000 1.025 44 G HN 0.311 nan 8.290 nan 0.000 0.502 45 L N -0.386 120.895 121.223 0.096 0.000 2.395 45 L HA 0.427 4.767 4.340 0.000 0.000 0.269 45 L C 0.283 177.247 176.870 0.157 0.000 1.133 45 L CA -0.145 54.786 54.840 0.151 0.000 0.812 45 L CB 1.318 43.484 42.059 0.179 0.000 1.125 45 L HN 0.542 nan 8.230 nan 0.000 0.452 46 E N 1.806 122.110 120.200 0.173 0.000 2.255 46 E HA 0.124 4.474 4.350 0.000 0.000 0.256 46 E C -1.529 175.198 176.600 0.213 0.000 0.887 46 E CA -0.746 55.757 56.400 0.172 0.000 0.782 46 E CB 1.055 30.821 29.700 0.109 0.000 1.214 46 E HN 0.446 nan 8.360 nan 0.000 0.417 47 W N 6.490 127.827 121.300 0.063 0.000 2.308 47 W HA 0.142 4.802 4.660 0.000 0.000 0.324 47 W C -0.033 176.496 176.519 0.016 0.000 1.387 47 W CA 0.206 57.581 57.345 0.049 0.000 1.250 47 W CB 0.439 29.929 29.460 0.049 0.000 1.257 47 W HN 0.672 nan 8.180 nan 0.000 0.554 48 I N 4.275 124.531 120.570 -0.524 0.000 2.685 48 I HA 0.363 4.533 4.170 0.000 0.000 0.251 48 I C 1.463 177.002 176.117 -0.962 0.000 1.102 48 I CA 0.878 61.792 61.300 -0.643 0.000 1.442 48 I CB -0.392 37.262 38.000 -0.578 0.000 1.194 48 I HN 0.542 nan 8.210 nan 0.000 0.448 49 G N 0.533 108.549 108.800 -1.307 0.000 2.342 49 G HA2 0.453 4.413 3.960 0.000 0.000 0.297 49 G HA3 0.453 4.413 3.960 0.000 0.000 0.297 49 G C -1.937 172.567 174.900 -0.661 0.000 1.313 49 G CA -0.542 43.789 45.100 -1.280 0.000 0.830 49 G HN 0.227 nan 8.290 nan 0.000 0.506 50 E N -1.235 118.813 120.200 -0.252 0.000 2.390 50 E HA 0.765 5.115 4.350 0.000 0.000 0.277 50 E C -1.171 175.453 176.600 0.039 0.000 0.939 50 E CA -0.939 55.524 56.400 0.105 0.000 0.769 50 E CB 2.756 32.765 29.700 0.515 0.000 1.251 50 E HN 0.694 nan 8.360 nan 0.000 0.450 51 I N 0.644 121.224 120.570 0.016 0.000 3.660 51 I HA 0.407 4.578 4.170 0.000 0.000 0.287 51 I C -2.178 173.660 176.117 -0.466 0.000 1.142 51 I CA -2.627 58.569 61.300 -0.174 0.000 1.121 51 I CB 2.513 40.446 38.000 -0.111 0.000 1.373 51 I HN 0.375 nan 8.210 nan 0.000 0.473 52 P HA -0.026 nan 4.420 nan 0.000 0.216 52 P C -0.108 177.033 177.300 -0.265 0.000 1.156 52 P CA 1.147 64.010 63.100 -0.393 0.000 0.855 52 P CB -0.044 31.470 31.700 -0.309 0.000 0.786 53 D N -2.096 118.149 120.400 -0.258 0.000 2.325 53 D HA 0.066 4.706 4.640 0.000 0.000 0.225 53 D C -0.068 176.150 176.300 -0.136 0.000 1.096 53 D CA -0.172 53.734 54.000 -0.156 0.000 0.844 53 D CB -0.806 39.920 40.800 -0.123 0.000 0.925 53 D HN -0.153 nan 8.370 nan 0.000 0.513 54 S N -0.888 114.704 115.700 -0.181 0.000 3.586 54 S HA -0.241 4.229 4.470 0.000 0.000 0.309 54 S C 1.072 175.615 174.600 -0.095 0.000 1.195 54 S CA 0.859 58.987 58.200 -0.121 0.000 0.895 54 S CB -1.566 61.608 63.200 -0.043 0.000 0.983 54 S HN 0.565 nan 8.310 nan 0.000 0.563 55 R N 0.023 120.444 120.500 -0.131 0.000 2.279 55 R HA 0.140 4.480 4.340 0.000 0.000 0.195 55 R C -0.031 176.231 176.300 -0.064 0.000 0.905 55 R CA 0.592 56.646 56.100 -0.076 0.000 1.044 55 R CB 0.472 30.730 30.300 -0.070 0.000 1.056 55 R HN 0.297 nan 8.270 nan 0.000 0.535 56 T N 1.879 116.353 114.554 -0.133 0.000 2.788 56 T HA 0.485 4.835 4.350 0.000 0.000 0.296 56 T C -0.324 174.316 174.700 -0.102 0.000 1.009 56 T CA -0.304 61.754 62.100 -0.070 0.000 0.949 56 T CB 1.200 70.049 68.868 -0.031 0.000 0.946 56 T HN 0.019 nan 8.240 nan 0.000 0.453 57 I N 4.071 124.624 120.570 -0.028 0.000 2.466 57 I HA 0.336 4.507 4.170 0.000 0.000 0.279 57 I C -0.391 175.647 176.117 -0.132 0.000 1.033 57 I CA -0.881 60.351 61.300 -0.114 0.000 1.123 57 I CB 1.100 39.044 38.000 -0.093 0.000 1.237 57 I HN 0.425 nan 8.210 nan 0.000 0.460 58 N N 5.540 124.189 118.700 -0.086 0.000 2.443 58 N HA 0.503 5.243 4.740 0.000 0.000 0.295 58 N C -1.205 174.197 175.510 -0.180 0.000 1.076 58 N CA -0.329 52.761 53.050 0.067 0.000 0.919 58 N CB 2.050 40.748 38.487 0.351 0.000 1.176 58 N HN 0.327 nan 8.380 nan 0.000 0.487 59 Y N 0.094 120.497 120.300 0.172 0.000 2.562 59 Y HA 0.343 4.893 4.550 0.000 0.000 0.343 59 Y C 0.856 176.868 175.900 0.188 0.000 1.025 59 Y CA -0.985 57.135 58.100 0.033 0.000 1.082 59 Y CB 1.383 39.900 38.460 0.095 0.000 1.264 59 Y HN 0.331 nan 8.280 nan 0.000 0.478 60 M N 3.819 123.575 119.600 0.260 0.000 2.252 60 M HA 0.209 4.690 4.480 0.000 0.000 0.329 60 M C -2.393 174.098 176.300 0.318 0.000 1.101 60 M CA -1.047 54.462 55.300 0.349 0.000 1.117 60 M CB 0.528 33.261 32.600 0.222 0.000 1.563 60 M HN 0.320 nan 8.290 nan 0.000 0.445 61 P HA 0.097 nan 4.420 nan 0.000 0.263 61 P C -1.241 176.171 177.300 0.186 0.000 1.195 61 P CA 0.125 63.344 63.100 0.199 0.000 0.762 61 P CB 0.423 32.220 31.700 0.162 0.000 0.799 62 S N 2.049 117.833 115.700 0.141 0.000 2.715 62 S HA 0.490 4.960 4.470 0.000 0.000 0.284 62 S C -1.011 173.603 174.600 0.025 0.000 1.216 62 S CA -0.918 57.339 58.200 0.095 0.000 0.970 62 S CB 0.268 63.554 63.200 0.144 0.000 1.273 62 S HN 0.121 nan 8.310 nan 0.000 0.509 63 L N 1.278 122.479 121.223 -0.037 0.000 2.400 63 L HA 0.560 4.900 4.340 0.000 0.000 0.264 63 L C 0.354 177.161 176.870 -0.105 0.000 1.061 63 L CA -0.990 53.814 54.840 -0.059 0.000 0.799 63 L CB 0.475 42.495 42.059 -0.066 0.000 1.240 63 L HN 0.601 nan 8.230 nan 0.000 0.461 64 K N 1.012 121.358 120.400 -0.091 0.000 2.489 64 K HA -0.052 4.268 4.320 0.000 0.000 0.278 64 K C -0.269 176.240 176.600 -0.152 0.000 1.000 64 K CA 0.343 56.564 56.287 -0.110 0.000 1.012 64 K CB 0.054 32.511 32.500 -0.071 0.000 0.903 64 K HN 0.576 nan 8.250 nan 0.000 0.485 65 D N 1.303 121.591 120.400 -0.186 0.000 2.955 65 D HA -0.214 4.426 4.640 0.000 0.000 0.226 65 D C 0.890 177.048 176.300 -0.238 0.000 1.178 65 D CA 1.171 55.060 54.000 -0.184 0.000 0.808 65 D CB -0.428 40.300 40.800 -0.121 0.000 1.099 65 D HN 0.509 nan 8.370 nan 0.000 0.421 66 K N -0.085 120.116 120.400 -0.331 0.000 2.025 66 K HA -0.040 4.280 4.320 0.000 0.000 0.207 66 K C 0.295 176.460 176.600 -0.725 0.000 1.049 66 K CA 1.208 57.163 56.287 -0.554 0.000 0.933 66 K CB 0.119 32.213 32.500 -0.677 0.000 0.714 66 K HN 0.131 nan 8.250 nan 0.000 0.438 67 F N 0.191 120.031 119.950 -0.183 0.000 2.520 67 F HA 0.475 5.002 4.527 0.000 0.000 0.322 67 F C -0.408 175.295 175.800 -0.162 0.000 1.103 67 F CA -1.061 56.858 58.000 -0.135 0.000 0.926 67 F CB 1.517 40.498 39.000 -0.032 0.000 1.154 67 F HN -0.255 nan 8.300 nan 0.000 0.453 68 I N 4.506 125.161 120.570 0.142 0.000 2.410 68 I HA 0.402 4.573 4.170 0.000 0.000 0.286 68 I C -0.745 175.515 176.117 0.239 0.000 1.009 68 I CA -0.415 60.993 61.300 0.179 0.000 1.111 68 I CB 1.589 39.631 38.000 0.071 0.000 1.262 68 I HN 0.439 nan 8.210 nan 0.000 0.443 69 I N 5.805 126.595 120.570 0.367 0.000 2.353 69 I HA 0.416 4.586 4.170 0.000 0.000 0.293 69 I C 0.287 176.544 176.117 0.233 0.000 0.992 69 I CA 0.065 61.523 61.300 0.262 0.000 1.268 69 I CB 1.617 39.732 38.000 0.191 0.000 1.387 69 I HN 0.668 nan 8.210 nan 0.000 0.478 70 S N 6.381 122.247 115.700 0.277 0.000 2.685 70 S HA 0.838 5.308 4.470 0.000 0.000 0.282 70 S C -0.837 173.967 174.600 0.340 0.000 1.159 70 S CA -1.056 57.300 58.200 0.260 0.000 0.833 70 S CB 2.593 65.931 63.200 0.230 0.000 1.151 70 S HN 0.771 nan 8.310 nan 0.000 0.485 71 R N -0.208 120.467 120.500 0.291 0.000 2.739 71 R HA 0.707 5.047 4.340 0.000 0.000 0.271 71 R C -2.285 174.191 176.300 0.293 0.000 1.010 71 R CA -0.714 55.553 56.100 0.279 0.000 0.897 71 R CB 1.479 31.902 30.300 0.206 0.000 1.236 71 R HN 0.580 nan 8.270 nan 0.000 0.466 72 D N 0.956 121.524 120.400 0.280 0.000 2.389 72 D HA 0.231 4.871 4.640 0.000 0.000 0.256 72 D C -0.353 176.031 176.300 0.141 0.000 1.239 72 D CA -0.553 53.577 54.000 0.217 0.000 0.925 72 D CB 1.157 42.130 40.800 0.288 0.000 1.145 72 D HN 0.533 nan 8.370 nan 0.000 0.542 73 N N 1.975 120.783 118.700 0.180 0.000 2.289 73 N HA -0.104 4.636 4.740 0.000 0.000 0.184 73 N C 1.589 177.143 175.510 0.074 0.000 1.016 73 N CA 1.063 54.244 53.050 0.218 0.000 0.872 73 N CB 0.043 38.635 38.487 0.175 0.000 0.973 73 N HN 0.526 nan 8.380 nan 0.000 0.433 74 A N 0.577 123.418 122.820 0.035 0.000 2.014 74 A HA -0.030 4.290 4.320 0.000 0.000 0.218 74 A C 1.767 179.323 177.584 -0.046 0.000 1.163 74 A CA 1.097 53.133 52.037 -0.002 0.000 0.652 74 A CB -0.044 18.961 19.000 0.008 0.000 0.808 74 A HN 0.171 nan 8.150 nan 0.000 0.449 75 K N -0.180 120.180 120.400 -0.067 0.000 2.397 75 K HA 0.091 4.411 4.320 0.000 0.000 0.202 75 K C -0.434 175.989 176.600 -0.296 0.000 1.022 75 K CA -0.211 56.003 56.287 -0.121 0.000 1.141 75 K CB 0.216 32.693 32.500 -0.038 0.000 0.857 75 K HN 0.351 nan 8.250 nan 0.000 0.514 76 N N 1.644 120.078 118.700 -0.444 0.000 2.707 76 N HA -0.157 4.583 4.740 0.000 0.000 0.253 76 N C -1.166 173.534 175.510 -1.350 0.000 0.998 76 N CA 0.971 53.382 53.050 -1.065 0.000 0.751 76 N CB -0.989 37.050 38.487 -0.747 0.000 0.920 76 N HN 0.069 nan 8.380 nan 0.000 0.539 77 S N -0.063 115.073 115.700 -0.940 0.000 2.542 77 S HA 0.709 5.179 4.470 0.000 0.000 0.293 77 S C -0.359 173.949 174.600 -0.486 0.000 1.089 77 S CA -0.771 57.032 58.200 -0.661 0.000 0.961 77 S CB 2.754 65.655 63.200 -0.497 0.000 1.062 77 S HN 0.291 nan 8.310 nan 0.000 0.483 78 L N 2.642 123.591 121.223 -0.457 0.000 2.342 78 L HA 0.751 5.091 4.340 0.000 0.000 0.271 78 L C -2.027 174.668 176.870 -0.291 0.000 1.008 78 L CA -0.324 54.404 54.840 -0.187 0.000 0.818 78 L CB 1.080 43.134 42.059 -0.009 0.000 1.296 78 L HN 0.670 nan 8.230 nan 0.000 0.427 79 Y N 4.291 124.848 120.300 0.429 0.000 2.512 79 Y HA 0.710 5.260 4.550 0.000 0.000 0.348 79 Y C -1.025 175.015 175.900 0.233 0.000 0.990 79 Y CA -0.927 57.369 58.100 0.327 0.000 1.033 79 Y CB 2.023 40.571 38.460 0.146 0.000 1.259 79 Y HN 0.497 nan 8.280 nan 0.000 0.461 80 L N 2.787 123.999 121.223 -0.019 0.000 2.406 80 L HA 0.518 4.858 4.340 0.000 0.000 0.270 80 L C -0.995 175.724 176.870 -0.251 0.000 0.982 80 L CA -0.467 54.105 54.840 -0.447 0.000 0.843 80 L CB 1.692 42.859 42.059 -1.487 0.000 1.225 80 L HN 0.749 nan 8.230 nan 0.000 0.412 81 Q N 3.673 123.415 119.800 -0.097 0.000 2.214 81 Q HA 0.860 5.200 4.340 0.000 0.000 0.251 81 Q C -1.667 174.290 176.000 -0.073 0.000 0.936 81 Q CA -0.613 55.140 55.803 -0.082 0.000 0.894 81 Q CB 1.533 30.244 28.738 -0.045 0.000 1.252 81 Q HN 0.761 nan 8.270 nan 0.000 0.448 82 L N 2.021 123.206 121.223 -0.063 0.000 2.666 82 L HA 0.490 4.830 4.340 0.000 0.000 0.259 82 L C -1.094 175.771 176.870 -0.008 0.000 0.919 82 L CA -0.518 54.301 54.840 -0.036 0.000 0.927 82 L CB 2.090 44.134 42.059 -0.026 0.000 1.423 82 L HN 0.648 nan 8.230 nan 0.000 0.426 83 R N 0.062 120.569 120.500 0.012 0.000 2.912 83 R HA 0.420 4.760 4.340 0.000 0.000 0.262 83 R C 0.886 177.222 176.300 0.059 0.000 1.057 83 R CA -0.222 55.896 56.100 0.031 0.000 0.981 83 R CB 1.946 32.261 30.300 0.025 0.000 1.201 83 R HN 0.718 nan 8.270 nan 0.000 0.484 84 S N 0.127 115.865 115.700 0.065 0.000 2.419 84 S HA -0.164 4.307 4.470 0.000 0.000 0.233 84 S C 1.152 175.808 174.600 0.094 0.000 1.016 84 S CA 1.398 59.649 58.200 0.085 0.000 0.974 84 S CB -0.134 63.115 63.200 0.082 0.000 0.786 84 S HN 0.632 nan 8.310 nan 0.000 0.492 85 E N 1.091 121.343 120.200 0.085 0.000 2.265 85 E HA -0.116 4.234 4.350 0.000 0.000 0.196 85 E C 1.077 177.753 176.600 0.126 0.000 0.996 85 E CA 1.178 57.635 56.400 0.096 0.000 0.832 85 E CB -0.145 29.606 29.700 0.085 0.000 0.756 85 E HN 0.659 nan 8.360 nan 0.000 0.491 86 D N 0.411 120.896 120.400 0.143 0.000 2.355 86 D HA 0.003 4.643 4.640 0.000 0.000 0.218 86 D C 0.038 176.490 176.300 0.253 0.000 1.004 86 D CA 0.304 54.437 54.000 0.221 0.000 0.880 86 D CB 0.200 41.116 40.800 0.193 0.000 0.911 86 D HN -0.074 nan 8.370 nan 0.000 0.528 87 S N 0.695 116.499 115.700 0.174 0.000 2.498 87 S HA 0.429 4.899 4.470 0.000 0.000 0.281 87 S C 0.308 174.992 174.600 0.140 0.000 1.265 87 S CA -0.275 58.023 58.200 0.163 0.000 1.071 87 S CB 0.994 64.271 63.200 0.128 0.000 0.894 87 S HN 0.354 nan 8.310 nan 0.000 0.491 88 A N 3.286 126.202 122.820 0.160 0.000 2.490 88 A HA 0.556 4.876 4.320 0.000 0.000 0.292 88 A C -1.566 176.027 177.584 0.014 0.000 1.047 88 A CA -0.854 51.189 52.037 0.011 0.000 0.632 88 A CB 0.548 19.425 19.000 -0.205 0.000 1.323 88 A HN 0.612 nan 8.150 nan 0.000 0.448 89 L N 1.079 122.227 121.223 -0.124 0.000 2.305 89 L HA 0.444 4.784 4.340 0.000 0.000 0.281 89 L C -1.281 175.320 176.870 -0.449 0.000 1.085 89 L CA -0.228 54.478 54.840 -0.223 0.000 0.813 89 L CB 0.636 42.501 42.059 -0.324 0.000 1.157 89 L HN 0.683 nan 8.230 nan 0.000 0.436 90 Y N 2.881 123.022 120.300 -0.266 0.000 2.331 90 Y HA 0.381 4.931 4.550 0.000 0.000 0.338 90 Y C -0.642 175.230 175.900 -0.047 0.000 0.976 90 Y CA -0.505 57.553 58.100 -0.070 0.000 1.137 90 Y CB 0.980 39.468 38.460 0.047 0.000 1.172 90 Y HN 0.293 nan 8.280 nan 0.000 0.478 91 Y N 1.520 122.059 120.300 0.399 0.000 2.331 91 Y HA 0.375 4.925 4.550 0.000 0.000 0.338 91 Y C 0.103 176.028 175.900 0.042 0.000 0.992 91 Y CA -1.089 57.172 58.100 0.268 0.000 1.121 91 Y CB 1.126 39.780 38.460 0.323 0.000 1.184 91 Y HN 0.571 nan 8.280 nan 0.000 0.469 92 c N 4.973 123.534 118.600 -0.065 0.000 2.566 92 c HA 0.665 5.235 4.570 0.000 0.000 0.393 92 c C -0.190 173.694 174.090 -0.344 0.000 1.309 92 c CA -0.276 55.723 56.329 -0.551 0.000 1.801 92 c CB -1.654 40.603 42.510 -0.422 0.000 2.493 92 c HN 0.632 nan 8.230 nan 0.000 0.575 93 V N 7.333 126.959 119.914 -0.480 0.000 2.686 93 V HA 0.478 4.598 4.120 0.000 0.000 0.306 93 V C -0.146 175.732 176.094 -0.361 0.000 1.065 93 V CA -0.731 61.236 62.300 -0.554 0.000 0.894 93 V CB 1.804 33.026 31.823 -1.002 0.000 1.004 93 V HN 0.865 nan 8.190 nan 0.000 0.424 94 R N 3.864 124.202 120.500 -0.270 0.000 2.308 94 R HA 0.634 4.974 4.340 0.000 0.000 0.305 94 R C -1.103 175.140 176.300 -0.094 0.000 1.053 94 R CA -0.365 55.631 56.100 -0.174 0.000 0.957 94 R CB 1.110 31.212 30.300 -0.330 0.000 1.022 94 R HN 0.610 nan 8.270 nan 0.000 0.461 95 L N 3.733 124.990 121.223 0.055 0.000 2.280 95 L HA 0.367 4.707 4.340 0.000 0.000 0.287 95 L C -1.195 175.834 176.870 0.264 0.000 1.023 95 L CA -0.188 54.734 54.840 0.136 0.000 0.819 95 L CB 1.540 43.729 42.059 0.217 0.000 1.212 95 L HN 0.792 nan 8.230 nan 0.000 0.420 96 D N 3.751 124.266 120.400 0.192 0.000 2.317 96 D HA 0.289 4.929 4.640 0.000 0.000 0.234 96 D C -0.933 175.451 176.300 0.139 0.000 1.112 96 D CA -0.035 54.115 54.000 0.250 0.000 0.840 96 D CB 0.541 41.454 40.800 0.188 0.000 1.078 96 D HN 0.349 nan 8.370 nan 0.000 0.486 97 F N 2.262 122.181 119.950 -0.051 0.000 2.450 97 F HA 0.473 5.000 4.527 0.000 0.000 0.328 97 F C -0.057 175.679 175.800 -0.106 0.000 1.068 97 F CA -0.389 57.514 58.000 -0.161 0.000 1.007 97 F CB 1.568 40.420 39.000 -0.246 0.000 1.251 97 F HN 0.226 nan 8.300 nan 0.000 0.492 98 D N 1.872 122.245 120.400 -0.046 0.000 2.540 98 D HA 0.018 4.658 4.640 0.000 0.000 0.194 98 D C -1.110 175.146 176.300 -0.074 0.000 1.291 98 D CA -0.069 53.920 54.000 -0.018 0.000 1.158 98 D CB 0.525 41.304 40.800 -0.035 0.000 1.474 98 D HN 0.189 nan 8.370 nan 0.000 0.578 99 V N 4.140 124.053 119.914 -0.001 0.000 2.000 99 V HA 0.014 4.134 4.120 0.000 0.000 0.257 99 V C 0.776 176.849 176.094 -0.036 0.000 1.801 99 V CA 0.794 63.078 62.300 -0.026 0.000 1.713 99 V CB -0.985 30.870 31.823 0.053 0.000 1.531 99 V HN 0.375 nan 8.190 nan 0.000 0.493 100 L N 2.438 123.682 121.223 0.035 0.000 2.335 100 L HA 0.378 4.718 4.340 0.000 0.000 0.268 100 L C 0.935 177.893 176.870 0.147 0.000 1.037 100 L CA -0.463 54.401 54.840 0.039 0.000 0.895 100 L CB 1.206 43.319 42.059 0.089 0.000 1.266 100 L HN 0.392 nan 8.230 nan 0.000 0.439 101 D N 0.975 121.383 120.400 0.013 0.000 2.259 101 D HA -0.076 4.564 4.640 0.000 0.000 0.216 101 D C 0.099 176.276 176.300 -0.204 0.000 0.961 101 D CA 0.826 54.773 54.000 -0.089 0.000 0.878 101 D CB 0.087 40.789 40.800 -0.164 0.000 1.009 101 D HN 0.171 nan 8.370 nan 0.000 0.490 102 Y N -0.822 119.475 120.300 -0.005 0.000 2.352 102 Y HA 0.443 4.994 4.550 0.000 0.000 0.339 102 Y C -0.746 175.178 175.900 0.040 0.000 0.992 102 Y CA -1.085 57.036 58.100 0.036 0.000 1.100 102 Y CB 1.383 39.755 38.460 -0.147 0.000 1.192 102 Y HN -0.174 nan 8.280 nan 0.000 0.458 103 W N 1.574 122.902 121.300 0.047 0.000 2.632 103 W HA 0.654 5.314 4.660 0.000 0.000 0.328 103 W C 0.370 176.935 176.519 0.076 0.000 1.044 103 W CA -1.258 56.099 57.345 0.020 0.000 1.225 103 W CB 1.536 30.948 29.460 -0.080 0.000 1.396 103 W HN 0.688 nan 8.180 nan 0.000 0.499 104 G N 0.923 109.899 108.800 0.294 0.000 2.651 104 G HA2 0.076 4.036 3.960 0.000 0.000 0.260 104 G HA3 0.076 4.036 3.960 0.000 0.000 0.260 104 G C 0.388 175.508 174.900 0.366 0.000 1.216 104 G CA -0.368 44.888 45.100 0.260 0.000 0.913 104 G HN 0.629 nan 8.290 nan 0.000 0.535 105 Q N -0.406 119.558 119.800 0.272 0.000 2.311 105 Q HA 0.207 4.547 4.340 0.000 0.000 0.203 105 Q C 1.254 177.447 176.000 0.322 0.000 0.954 105 Q CA 0.786 56.756 55.803 0.278 0.000 0.885 105 Q CB 0.082 28.919 28.738 0.165 0.000 0.963 105 Q HN 1.016 nan 8.270 nan 0.000 0.471 106 G N 0.565 109.511 108.800 0.243 0.000 2.675 106 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 106 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 106 G C -0.760 174.164 174.900 0.040 0.000 1.215 106 G CA -0.279 44.837 45.100 0.027 0.000 0.777 106 G HN 0.056 nan 8.290 nan 0.000 0.638 107 T N -0.322 114.264 114.554 0.053 0.000 2.841 107 T HA 0.695 5.045 4.350 0.000 0.000 0.283 107 T C 0.398 175.132 174.700 0.057 0.000 1.000 107 T CA 0.536 62.670 62.100 0.058 0.000 0.977 107 T CB 1.576 70.490 68.868 0.078 0.000 0.979 107 T HN 1.422 nan 8.240 nan 0.000 0.446 108 S N 2.785 118.500 115.700 0.025 0.000 2.545 108 S HA 0.611 5.081 4.470 0.000 0.000 0.275 108 S C -0.614 174.006 174.600 0.033 0.000 1.299 108 S CA -0.540 57.678 58.200 0.030 0.000 1.048 108 S CB 0.299 63.491 63.200 -0.012 0.000 0.938 108 S HN 0.614 nan 8.310 nan 0.000 0.496 109 V N 4.893 124.861 119.914 0.089 0.000 2.487 109 V HA 0.468 4.588 4.120 0.000 0.000 0.298 109 V C -0.185 175.949 176.094 0.066 0.000 1.028 109 V CA -0.632 61.699 62.300 0.051 0.000 0.860 109 V CB 2.020 33.859 31.823 0.027 0.000 0.991 109 V HN 0.906 nan 8.190 nan 0.000 0.427 110 T N 4.232 118.797 114.554 0.018 0.000 2.792 110 T HA 0.528 4.878 4.350 0.000 0.000 0.280 110 T C -0.411 174.326 174.700 0.063 0.000 0.990 110 T CA -0.403 61.718 62.100 0.034 0.000 0.960 110 T CB 1.679 70.515 68.868 -0.053 0.000 0.939 110 T HN 0.322 nan 8.240 nan 0.000 0.439 111 V N 3.255 123.226 119.914 0.096 0.000 2.333 111 V HA 0.756 4.876 4.120 0.000 0.000 0.274 111 V C 0.128 176.302 176.094 0.133 0.000 1.028 111 V CA -0.317 62.039 62.300 0.093 0.000 0.851 111 V CB 0.960 32.828 31.823 0.076 0.000 1.000 111 V HN 0.935 nan 8.190 nan 0.000 0.456 112 S N 2.730 118.518 115.700 0.147 0.000 2.558 112 S HA 0.320 4.790 4.470 0.000 0.000 0.277 112 S C 0.513 175.195 174.600 0.136 0.000 1.143 112 S CA 0.067 58.373 58.200 0.177 0.000 0.865 112 S CB 2.009 65.422 63.200 0.355 0.000 1.102 112 S HN 0.843 nan 8.310 nan 0.000 0.454 113 S N 1.885 117.635 115.700 0.083 0.000 2.605 113 S HA 0.476 4.946 4.470 0.000 0.000 0.217 113 S C 0.808 175.434 174.600 0.043 0.000 0.958 113 S CA 0.147 58.380 58.200 0.056 0.000 0.919 113 S CB -0.078 63.139 63.200 0.028 0.000 0.780 113 S HN 1.079 nan 8.310 nan 0.000 0.507 114 A N 2.384 125.227 122.820 0.038 0.000 2.386 114 A HA 0.598 4.918 4.320 0.000 0.000 0.248 114 A C 0.685 178.331 177.584 0.105 0.000 1.082 114 A CA -0.416 51.596 52.037 -0.042 0.000 0.789 114 A CB 0.187 18.963 19.000 -0.372 0.000 1.025 114 A HN 0.551 nan 8.150 nan 0.000 0.490 115 S N 0.792 116.535 115.700 0.071 0.000 2.672 115 S HA 0.554 5.024 4.470 0.000 0.000 0.276 115 S C 0.245 175.009 174.600 0.273 0.000 1.207 115 S CA -0.519 57.770 58.200 0.148 0.000 1.002 115 S CB 0.774 64.025 63.200 0.084 0.000 0.998 115 S HN 0.714 nan 8.310 nan 0.000 0.542 116 T N 1.946 116.656 114.554 0.260 0.000 2.926 116 T HA 0.279 4.629 4.350 0.000 0.000 0.307 116 T C -0.071 174.795 174.700 0.276 0.000 1.059 116 T CA -0.062 62.223 62.100 0.309 0.000 1.122 116 T CB 0.087 69.072 68.868 0.196 0.000 0.972 116 T HN 0.593 nan 8.240 nan 0.000 0.545 117 K N 1.181 121.786 120.400 0.342 0.000 2.565 117 K HA 0.477 4.797 4.320 0.000 0.000 0.249 117 K C 0.022 176.752 176.600 0.217 0.000 0.958 117 K CA -0.606 55.824 56.287 0.237 0.000 0.806 117 K CB 1.522 34.139 32.500 0.194 0.000 1.194 117 K HN 0.801 nan 8.250 nan 0.000 0.434 118 G N 3.884 112.781 108.800 0.161 0.000 2.527 118 G HA2 0.305 4.265 3.960 0.000 0.000 0.248 118 G HA3 0.305 4.265 3.960 0.000 0.000 0.248 118 G C -2.425 172.478 174.900 0.006 0.000 1.231 118 G CA -0.846 44.311 45.100 0.094 0.000 0.838 118 G HN 0.376 nan 8.290 nan 0.000 0.570 119 P HA 0.270 nan 4.420 nan 0.000 0.281 119 P C -0.376 176.853 177.300 -0.118 0.000 1.249 119 P CA -0.441 62.623 63.100 -0.060 0.000 0.810 119 P CB 1.553 33.158 31.700 -0.159 0.000 1.008 120 S N 0.464 116.062 115.700 -0.170 0.000 2.562 120 S HA 0.372 4.842 4.470 0.000 0.000 0.275 120 S C 0.023 174.246 174.600 -0.628 0.000 1.281 120 S CA -0.552 57.394 58.200 -0.423 0.000 1.045 120 S CB 0.611 63.509 63.200 -0.503 0.000 0.962 120 S HN 0.219 nan 8.310 nan 0.000 0.503 121 V N 4.107 123.617 119.914 -0.673 0.000 2.409 121 V HA 0.517 4.637 4.120 0.000 0.000 0.291 121 V C -1.160 174.626 176.094 -0.514 0.000 1.020 121 V CA -0.571 61.442 62.300 -0.479 0.000 0.848 121 V CB 0.521 32.194 31.823 -0.250 0.000 0.990 121 V HN 0.708 nan 8.190 nan 0.000 0.430 122 F N 5.960 125.928 119.950 0.030 0.000 2.495 122 F HA 0.642 5.169 4.527 0.000 0.000 0.327 122 F C -2.146 173.687 175.800 0.056 0.000 1.103 122 F CA -3.039 54.985 58.000 0.039 0.000 0.949 122 F CB 1.947 40.971 39.000 0.040 0.000 1.142 122 F HN 0.277 nan 8.300 nan 0.000 0.457 123 P HA 0.213 nan 4.420 nan 0.000 0.275 123 P C -0.854 176.552 177.300 0.177 0.000 1.227 123 P CA -0.122 63.095 63.100 0.195 0.000 0.781 123 P CB 1.154 32.952 31.700 0.162 0.000 0.906 124 L N 2.230 123.555 121.223 0.171 0.000 2.360 124 L HA 0.436 4.776 4.340 0.000 0.000 0.265 124 L C 0.887 177.813 176.870 0.093 0.000 1.066 124 L CA -0.853 54.060 54.840 0.122 0.000 0.929 124 L CB 0.574 42.708 42.059 0.125 0.000 1.306 124 L HN 0.355 nan 8.230 nan 0.000 0.434 125 A N 5.069 127.934 122.820 0.074 0.000 2.477 125 A HA 0.530 4.850 4.320 0.000 0.000 0.246 125 A C -2.071 175.528 177.584 0.024 0.000 1.078 125 A CA -0.773 51.298 52.037 0.057 0.000 0.770 125 A CB -0.302 18.731 19.000 0.055 0.000 1.011 125 A HN 0.391 nan 8.150 nan 0.000 0.494 126 P HA 0.370 nan 4.420 nan 0.000 0.279 126 P C -0.553 176.745 177.300 -0.003 0.000 1.252 126 P CA -0.340 62.746 63.100 -0.024 0.000 0.811 126 P CB 1.527 33.183 31.700 -0.073 0.000 1.035 127 S N -0.348 115.348 115.700 -0.007 0.000 2.557 127 S HA 0.244 4.714 4.470 0.000 0.000 0.291 127 S C 1.250 175.850 174.600 -0.001 0.000 1.116 127 S CA -0.387 57.814 58.200 0.002 0.000 0.992 127 S CB 1.112 64.315 63.200 0.004 0.000 1.028 127 S HN 0.427 nan 8.310 nan 0.000 0.484 128 S N 3.399 119.103 115.700 0.006 0.000 2.420 128 S HA -0.104 4.366 4.470 0.000 0.000 0.237 128 S C 1.333 175.935 174.600 0.003 0.000 1.023 128 S CA 1.612 59.816 58.200 0.006 0.000 0.991 128 S CB -0.312 62.896 63.200 0.013 0.000 0.792 128 S HN 0.779 nan 8.310 nan 0.000 0.488 129 K N 0.358 120.760 120.400 0.003 0.000 2.426 129 K HA 0.230 4.550 4.320 0.000 0.000 0.193 129 K C 0.522 177.122 176.600 -0.000 0.000 1.028 129 K CA 0.011 56.300 56.287 0.002 0.000 1.047 129 K CB 0.335 32.837 32.500 0.003 0.000 0.821 129 K HN 0.163 nan 8.250 nan 0.000 0.513 134 S N 0.045 115.741 115.700 -0.006 0.000 2.546 134 S HA 0.666 5.136 4.470 0.000 0.000 0.272 134 S C 0.938 175.538 174.600 -0.001 0.000 1.140 134 S CA 0.599 58.798 58.200 -0.002 0.000 0.920 134 S CB 0.917 64.117 63.200 -0.000 0.000 1.083 134 S HN 2.611 nan 8.310 nan 0.000 0.476 135 G N 2.497 111.297 108.800 0.000 0.000 2.356 135 G HA2 -0.002 3.958 3.960 0.000 0.000 0.296 135 G HA3 -0.002 3.958 3.960 0.000 0.000 0.296 135 G C 1.276 176.176 174.900 -0.001 0.000 1.022 135 G CA 0.870 45.971 45.100 0.001 0.000 0.961 135 G HN 2.216 nan 8.290 nan 0.000 0.510 136 G N -1.928 106.870 108.800 -0.002 0.000 2.168 136 G HA2 0.106 4.066 3.960 0.000 0.000 0.257 136 G HA3 0.106 4.066 3.960 0.000 0.000 0.257 136 G C 0.677 175.573 174.900 -0.008 0.000 0.997 136 G CA 1.640 46.738 45.100 -0.004 0.000 0.708 136 G HN 2.652 nan 8.290 nan 0.000 0.520 137 T N -2.971 111.577 114.554 -0.011 0.000 2.916 137 T HA 0.883 5.233 4.350 0.000 0.000 0.292 137 T C -0.219 174.464 174.700 -0.028 0.000 1.055 137 T CA 0.175 62.263 62.100 -0.020 0.000 1.009 137 T CB 2.454 71.309 68.868 -0.021 0.000 1.118 137 T HN 1.688 nan 8.240 nan 0.000 0.497 138 A N 0.887 123.679 122.820 -0.047 0.000 2.337 138 A HA 0.913 5.233 4.320 0.000 0.000 0.329 138 A C 0.016 177.542 177.584 -0.097 0.000 1.146 138 A CA -0.811 51.189 52.037 -0.062 0.000 0.800 138 A CB 0.812 19.772 19.000 -0.067 0.000 1.220 138 A HN 1.515 nan 8.150 nan 0.000 0.472 139 A N 1.408 124.177 122.820 -0.086 0.000 2.350 139 A HA 0.802 5.123 4.320 0.000 0.000 0.324 139 A C -0.628 176.882 177.584 -0.123 0.000 1.118 139 A CA -0.453 51.525 52.037 -0.099 0.000 0.783 139 A CB 0.596 19.575 19.000 -0.035 0.000 1.236 139 A HN 1.939 nan 8.150 nan 0.000 0.457 140 L N -0.503 120.610 121.223 -0.183 0.000 2.479 140 L HA 1.087 5.427 4.340 0.000 0.000 0.255 140 L C -0.039 176.777 176.870 -0.090 0.000 1.026 140 L CA -0.085 54.667 54.840 -0.146 0.000 0.842 140 L CB 1.584 43.491 42.059 -0.255 0.000 1.444 140 L HN 1.307 nan 8.230 nan 0.000 0.409 141 G N -1.155 107.717 108.800 0.120 0.000 2.489 141 G HA2 0.566 4.526 3.960 0.000 0.000 0.305 141 G HA3 0.566 4.526 3.960 0.000 0.000 0.305 141 G C -2.034 173.141 174.900 0.457 0.000 1.311 141 G CA -0.421 44.897 45.100 0.363 0.000 0.813 141 G HN 0.812 nan 8.290 nan 0.000 0.480 142 c N -0.305 118.552 118.600 0.428 0.000 2.482 142 c HA 0.667 5.237 4.570 0.000 0.000 0.317 142 c C -0.395 173.809 174.090 0.191 0.000 1.197 142 c CA -0.576 55.889 56.329 0.226 0.000 1.432 142 c CB 0.690 43.225 42.510 0.042 0.000 2.062 142 c HN 0.739 nan 8.230 nan 0.000 0.471 143 L N 4.718 126.050 121.223 0.181 0.000 2.261 143 L HA 0.563 4.903 4.340 0.000 0.000 0.289 143 L C -0.397 176.541 176.870 0.115 0.000 1.059 143 L CA 0.304 55.255 54.840 0.186 0.000 0.816 143 L CB 0.852 43.067 42.059 0.260 0.000 1.191 143 L HN 0.539 nan 8.230 nan 0.000 0.431 144 V N 6.192 126.166 119.914 0.100 0.000 2.304 144 V HA 0.404 4.525 4.120 0.000 0.000 0.269 144 V C 0.153 176.347 176.094 0.167 0.000 1.036 144 V CA -0.594 61.729 62.300 0.038 0.000 0.840 144 V CB 0.657 32.467 31.823 -0.021 0.000 1.036 144 V HN 0.728 nan 8.190 nan 0.000 0.466 145 K N 3.150 123.620 120.400 0.116 0.000 2.316 145 K HA 0.456 4.776 4.320 0.000 0.000 0.251 145 K C -0.849 175.857 176.600 0.177 0.000 0.934 145 K CA -0.541 55.860 56.287 0.189 0.000 0.802 145 K CB 1.253 33.894 32.500 0.235 0.000 1.171 145 K HN 0.575 nan 8.250 nan 0.000 0.426 146 D N 2.054 122.542 120.400 0.146 0.000 2.778 146 D HA -0.200 4.440 4.640 0.000 0.000 0.246 146 D C -1.316 175.062 176.300 0.131 0.000 1.107 146 D CA 1.233 55.285 54.000 0.087 0.000 0.732 146 D CB -1.441 39.411 40.800 0.087 0.000 1.055 146 D HN 0.509 nan 8.370 nan 0.000 0.429 147 Y N -1.465 118.870 120.300 0.057 0.000 2.598 147 Y HA 0.820 5.370 4.550 0.000 0.000 0.340 147 Y C -0.955 175.099 175.900 0.257 0.000 1.038 147 Y CA -1.741 56.357 58.100 -0.004 0.000 1.100 147 Y CB 1.593 39.864 38.460 -0.315 0.000 1.281 147 Y HN -0.032 nan 8.280 nan 0.000 0.488 148 F N 3.287 123.368 119.950 0.219 0.000 2.654 148 F HA 0.626 5.153 4.527 -0.000 0.000 0.314 148 F C -3.049 172.987 175.800 0.392 0.000 1.116 148 F CA -2.083 56.090 58.000 0.289 0.000 1.017 148 F CB 2.288 41.393 39.000 0.176 0.000 1.285 148 F HN 0.453 nan 8.300 nan 0.000 0.448 149 P HA 0.245 nan 4.420 nan 0.000 0.310 149 P C -0.910 176.350 177.300 -0.068 0.000 1.309 149 P CA -0.276 62.360 63.100 -0.774 0.000 0.769 149 P CB 1.036 32.206 31.700 -0.884 0.000 1.327 150 E N 0.127 120.162 120.200 -0.275 0.000 2.422 150 E HA 0.140 4.490 4.350 0.000 0.000 0.260 150 E C -1.804 174.768 176.600 -0.046 0.000 1.108 150 E CA -0.728 55.598 56.400 -0.124 0.000 0.943 150 E CB -0.514 28.988 29.700 -0.330 0.000 0.961 150 E HN 0.425 nan 8.360 nan 0.000 0.443 151 P HA 0.255 nan 4.420 nan 0.000 0.288 151 P C -0.898 176.426 177.300 0.040 0.000 1.297 151 P CA -0.612 62.503 63.100 0.024 0.000 0.864 151 P CB 1.035 32.730 31.700 -0.008 0.000 1.237 152 V N -3.154 116.709 119.914 -0.085 0.000 2.628 152 V HA 0.793 4.913 4.120 0.000 0.000 0.306 152 V C -0.080 175.957 176.094 -0.095 0.000 1.045 152 V CA -0.692 61.507 62.300 -0.167 0.000 0.905 152 V CB 0.973 32.519 31.823 -0.462 0.000 0.997 152 V HN 0.734 nan 8.190 nan 0.000 0.436 153 T N 1.266 115.773 114.554 -0.078 0.000 2.829 153 T HA 0.839 5.189 4.350 0.000 0.000 0.282 153 T C -0.292 174.358 174.700 -0.082 0.000 0.990 153 T CA -0.540 61.527 62.100 -0.056 0.000 1.028 153 T CB 1.491 70.336 68.868 -0.039 0.000 0.951 153 T HN 0.831 nan 8.240 nan 0.000 0.460 163 S N -0.184 115.540 115.700 0.040 0.000 3.533 163 S HA -0.179 4.291 4.470 0.000 0.000 0.347 163 S C 1.326 175.946 174.600 0.035 0.000 1.101 163 S CA 1.866 60.078 58.200 0.020 0.000 1.009 163 S CB -1.287 61.920 63.200 0.012 0.000 0.916 163 S HN 1.133 nan 8.310 nan 0.000 0.496 164 G N -0.563 108.273 108.800 0.061 0.000 2.195 164 G HA2 -0.186 3.774 3.960 0.000 0.000 0.246 164 G HA3 -0.186 3.774 3.960 0.000 0.000 0.246 164 G C 0.899 175.839 174.900 0.066 0.000 0.984 164 G CA 0.891 46.030 45.100 0.064 0.000 0.633 164 G HN 1.665 nan 8.290 nan 0.000 0.525 165 A N -0.852 122.008 122.820 0.067 0.000 2.015 165 A HA 0.497 4.817 4.320 0.000 0.000 0.219 165 A C 1.242 178.865 177.584 0.065 0.000 1.163 165 A CA 1.733 53.802 52.037 0.054 0.000 0.646 165 A CB 0.019 19.046 19.000 0.044 0.000 0.806 165 A HN 1.318 nan 8.150 nan 0.000 0.448 166 L N 0.850 122.137 121.223 0.107 0.000 2.276 166 L HA 0.467 4.807 4.340 0.000 0.000 0.286 166 L C 0.891 177.811 176.870 0.085 0.000 1.024 166 L CA 0.822 55.722 54.840 0.100 0.000 0.826 166 L CB 1.327 43.480 42.059 0.156 0.000 1.211 166 L HN 0.299 nan 8.230 nan 0.000 0.422 167 T N -1.181 113.388 114.554 0.026 0.000 3.075 167 T HA 0.201 4.551 4.350 0.000 0.000 0.251 167 T C 0.798 175.461 174.700 -0.062 0.000 0.979 167 T CA 0.081 62.181 62.100 -0.001 0.000 1.033 167 T CB -0.182 68.691 68.868 0.007 0.000 1.104 167 T HN 0.405 nan 8.240 nan 0.000 0.473 168 S N 1.649 117.314 115.700 -0.059 0.000 2.563 168 S HA 0.485 4.955 4.470 0.000 0.000 0.294 168 S C 1.037 175.552 174.600 -0.142 0.000 1.279 168 S CA 0.679 58.828 58.200 -0.086 0.000 1.069 168 S CB -0.466 62.702 63.200 -0.054 0.000 0.828 168 S HN 1.211 nan 8.310 nan 0.000 0.497 172 H N 1.876 120.895 119.070 -0.085 0.000 2.823 172 H HA 0.515 5.071 4.556 0.000 0.000 0.332 172 H C -0.618 174.623 175.328 -0.144 0.000 0.980 172 H CA -0.409 55.516 56.048 -0.205 0.000 1.286 172 H CB 2.283 31.807 29.762 -0.396 0.000 1.541 172 H HN 0.581 nan 8.280 nan 0.000 0.521 173 T N 4.831 119.388 114.554 0.005 0.000 2.749 173 T HA 0.293 4.644 4.350 0.000 0.000 0.287 173 T C 0.329 175.019 174.700 -0.016 0.000 0.970 173 T CA -0.420 61.736 62.100 0.093 0.000 0.980 173 T CB 0.122 69.065 68.868 0.125 0.000 0.924 173 T HN 0.179 nan 8.240 nan 0.000 0.456 174 F N 3.803 123.837 119.950 0.139 0.000 2.375 174 F HA 0.378 4.905 4.527 0.000 0.000 0.333 174 F C -1.593 174.271 175.800 0.106 0.000 1.104 174 F CA -2.359 55.706 58.000 0.109 0.000 1.149 174 F CB 0.221 39.281 39.000 0.099 0.000 1.190 174 F HN 0.349 nan 8.300 nan 0.000 0.533 175 P HA 0.052 nan 4.420 nan 0.000 0.264 175 P C -0.822 176.616 177.300 0.229 0.000 1.183 175 P CA -0.157 63.064 63.100 0.202 0.000 0.763 175 P CB 0.275 32.075 31.700 0.167 0.000 0.807 176 A N 3.131 126.079 122.820 0.213 0.000 2.483 176 A HA 0.295 4.615 4.320 0.000 0.000 0.238 176 A C 0.007 177.742 177.584 0.252 0.000 1.070 176 A CA -0.020 52.171 52.037 0.256 0.000 0.770 176 A CB 0.101 19.257 19.000 0.260 0.000 1.008 176 A HN 0.403 nan 8.150 nan 0.000 0.497 177 V N 2.433 122.488 119.914 0.236 0.000 2.581 177 V HA 0.372 4.492 4.120 0.000 0.000 0.303 177 V C -0.500 175.657 176.094 0.105 0.000 1.041 177 V CA -0.612 61.785 62.300 0.161 0.000 0.907 177 V CB 1.644 33.520 31.823 0.088 0.000 0.994 177 V HN 0.817 nan 8.190 nan 0.000 0.442 178 L N 5.328 126.540 121.223 -0.018 0.000 2.260 178 L HA 0.457 4.798 4.340 0.000 0.000 0.289 178 L C 0.190 176.938 176.870 -0.203 0.000 1.057 178 L CA 0.477 55.122 54.840 -0.325 0.000 0.811 178 L CB 0.993 42.838 42.059 -0.356 0.000 1.184 178 L HN 0.705 nan 8.230 nan 0.000 0.429 179 Q N 2.131 121.800 119.800 -0.218 0.000 2.317 179 Q HA 0.416 4.756 4.340 0.000 0.000 0.229 179 Q C 0.485 176.407 176.000 -0.129 0.000 0.984 179 Q CA -0.364 55.361 55.803 -0.129 0.000 0.911 179 Q CB 0.854 29.532 28.738 -0.100 0.000 1.217 179 Q HN 0.844 nan 8.270 nan 0.000 0.501 183 G N 1.535 110.227 108.800 -0.180 0.000 2.175 183 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 183 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 183 G C -0.146 174.571 174.900 -0.305 0.000 0.982 183 G CA 0.292 45.243 45.100 -0.247 0.000 0.641 183 G HN 0.714 nan 8.290 nan 0.000 0.527 184 L N -0.218 120.858 121.223 -0.244 0.000 2.344 184 L HA 0.710 5.050 4.340 0.000 0.000 0.272 184 L C 0.533 177.205 176.870 -0.331 0.000 1.035 184 L CA -1.537 53.190 54.840 -0.188 0.000 0.807 184 L CB 0.920 42.929 42.059 -0.083 0.000 1.237 184 L HN 0.071 nan 8.230 nan 0.000 0.442 185 Y N 0.163 120.273 120.300 -0.316 0.000 2.354 185 Y HA 0.471 5.021 4.550 0.000 0.000 0.322 185 Y C 0.521 176.120 175.900 -0.503 0.000 1.253 185 Y CA 0.052 57.838 58.100 -0.523 0.000 1.272 185 Y CB 1.799 39.691 38.460 -0.947 0.000 1.255 185 Y HN 0.457 nan 8.280 nan 0.000 0.500 186 S N 1.936 117.631 115.700 -0.009 0.000 2.533 186 S HA 0.757 5.227 4.470 0.000 0.000 0.271 186 S C -1.889 172.866 174.600 0.257 0.000 1.143 186 S CA -0.666 57.634 58.200 0.167 0.000 0.891 186 S CB 0.735 63.998 63.200 0.105 0.000 1.105 186 S HN 0.628 nan 8.310 nan 0.000 0.468 187 L N 1.988 123.397 121.223 0.309 0.000 2.469 187 L HA 0.997 5.337 4.340 0.000 0.000 0.256 187 L C -0.918 176.084 176.870 0.221 0.000 1.006 187 L CA -0.373 54.627 54.840 0.267 0.000 0.832 187 L CB 1.991 44.234 42.059 0.308 0.000 1.421 187 L HN 0.612 nan 8.230 nan 0.000 0.410 188 S N 0.692 116.535 115.700 0.237 0.000 2.566 188 S HA 0.862 5.332 4.470 0.000 0.000 0.298 188 S C -0.635 174.204 174.600 0.399 0.000 1.083 188 S CA -0.543 57.806 58.200 0.249 0.000 0.978 188 S CB 1.622 64.908 63.200 0.144 0.000 1.073 188 S HN 0.970 nan 8.310 nan 0.000 0.491 189 S N 0.920 116.853 115.700 0.389 0.000 2.532 189 S HA 0.730 5.200 4.470 0.000 0.000 0.299 189 S C -0.659 174.264 174.600 0.539 0.000 1.105 189 S CA -0.517 57.973 58.200 0.484 0.000 1.018 189 S CB 0.682 64.155 63.200 0.455 0.000 1.021 189 S HN 1.511 nan 8.310 nan 0.000 0.483 190 V N 2.336 122.492 119.914 0.403 0.000 2.914 190 V HA 0.942 5.062 4.120 0.000 0.000 0.314 190 V C -0.984 175.018 176.094 -0.153 0.000 1.084 190 V CA -0.713 61.690 62.300 0.172 0.000 0.963 190 V CB 1.688 33.655 31.823 0.241 0.000 1.025 190 V HN 0.567 nan 8.190 nan 0.000 0.432 191 V N 2.300 121.968 119.914 -0.410 0.000 2.588 191 V HA 0.727 4.847 4.120 0.000 0.000 0.304 191 V C 0.253 176.153 176.094 -0.324 0.000 1.042 191 V CA 0.124 62.111 62.300 -0.521 0.000 0.877 191 V CB 1.954 33.248 31.823 -0.883 0.000 0.996 191 V HN 1.235 nan 8.190 nan 0.000 0.425 192 T N 1.485 115.905 114.554 -0.223 0.000 2.855 192 T HA 0.860 5.210 4.350 0.000 0.000 0.281 192 T C -0.532 174.077 174.700 -0.151 0.000 1.007 192 T CA -0.677 61.332 62.100 -0.152 0.000 1.009 192 T CB 1.700 70.532 68.868 -0.061 0.000 0.983 192 T HN 1.065 nan 8.240 nan 0.000 0.455 193 V N -1.050 118.787 119.914 -0.129 0.000 3.007 193 V HA 0.782 4.902 4.120 0.000 0.000 0.311 193 V C -3.203 172.863 176.094 -0.047 0.000 1.120 193 V CA -3.303 58.948 62.300 -0.081 0.000 0.980 193 V CB 1.575 33.352 31.823 -0.076 0.000 1.033 193 V HN 0.685 nan 8.190 nan 0.000 0.429 194 P HA 0.199 nan 4.420 nan 0.000 0.264 194 P C 0.982 178.278 177.300 -0.006 0.000 1.193 194 P CA 0.448 63.541 63.100 -0.011 0.000 0.763 194 P CB 0.838 32.537 31.700 -0.002 0.000 0.810 195 S N 1.858 117.553 115.700 -0.008 0.000 2.368 195 S HA -0.190 4.281 4.470 0.000 0.000 0.226 195 S C 1.809 176.414 174.600 0.008 0.000 1.044 195 S CA 1.994 60.191 58.200 -0.004 0.000 1.062 195 S CB -0.849 62.349 63.200 -0.003 0.000 0.931 195 S HN 0.519 nan 8.310 nan 0.000 0.440 196 S N 1.261 116.967 115.700 0.010 0.000 2.507 196 S HA -0.031 4.439 4.470 0.000 0.000 0.235 196 S C 1.868 176.483 174.600 0.025 0.000 0.988 196 S CA 0.881 59.090 58.200 0.016 0.000 0.944 196 S CB -0.267 62.940 63.200 0.012 0.000 0.762 196 S HN 0.732 nan 8.310 nan 0.000 0.526 197 S N 0.491 116.210 115.700 0.032 0.000 2.575 197 S HA 0.191 4.661 4.470 0.000 0.000 0.215 197 S C 1.432 176.088 174.600 0.094 0.000 0.966 197 S CA -0.250 57.981 58.200 0.052 0.000 0.911 197 S CB -0.172 63.058 63.200 0.051 0.000 0.780 197 S HN 0.258 nan 8.310 nan 0.000 0.514 198 L N 2.984 124.257 121.223 0.084 0.000 1.970 198 L HA 0.154 4.494 4.340 0.000 0.000 0.212 198 L C 2.384 179.364 176.870 0.184 0.000 1.071 198 L CA 2.319 57.236 54.840 0.128 0.000 0.751 198 L CB -1.389 40.707 42.059 0.062 0.000 0.889 198 L HN 0.449 nan 8.230 nan 0.000 0.432 199 G N -1.903 106.960 108.800 0.105 0.000 2.708 199 G HA2 -0.080 3.880 3.960 0.000 0.000 0.210 199 G HA3 -0.080 3.880 3.960 0.000 0.000 0.210 199 G C 0.838 175.766 174.900 0.046 0.000 1.141 199 G CA 0.696 45.844 45.100 0.081 0.000 0.788 199 G HN 0.411 nan 8.290 nan 0.000 0.531 206 Y N 2.022 122.398 120.300 0.127 0.000 2.326 206 Y HA 0.747 5.297 4.550 0.000 0.000 0.331 206 Y C 0.013 176.092 175.900 0.300 0.000 0.962 206 Y CA -1.101 57.139 58.100 0.234 0.000 1.167 206 Y CB 1.033 39.614 38.460 0.202 0.000 1.148 206 Y HN 0.437 nan 8.280 nan 0.000 0.463 207 I N 4.054 124.869 120.570 0.409 0.000 2.447 207 I HA 0.368 4.538 4.170 0.000 0.000 0.287 207 I C -0.472 175.635 176.117 -0.017 0.000 1.023 207 I CA -0.916 60.493 61.300 0.183 0.000 1.083 207 I CB 1.295 39.339 38.000 0.073 0.000 1.245 207 I HN 0.726 nan 8.210 nan 0.000 0.434 208 c N 3.377 121.710 118.600 -0.444 0.000 2.369 208 c HA 0.577 5.147 4.570 0.000 0.000 0.358 208 c C -0.137 173.657 174.090 -0.494 0.000 1.274 208 c CA -0.722 54.995 56.329 -1.020 0.000 1.935 208 c CB -0.549 40.939 42.510 -1.704 0.000 2.431 208 c HN 0.796 nan 8.230 nan 0.000 0.545 209 N N 2.197 120.646 118.700 -0.419 0.000 2.444 209 N HA 0.594 5.334 4.740 0.000 0.000 0.262 209 N C -1.126 174.245 175.510 -0.231 0.000 0.974 209 N CA -0.467 52.441 53.050 -0.238 0.000 0.933 209 N CB 1.814 40.211 38.487 -0.150 0.000 1.137 209 N HN 0.646 nan 8.380 nan 0.000 0.498 210 V N 2.152 121.953 119.914 -0.188 0.000 2.407 210 V HA 0.420 4.540 4.120 0.000 0.000 0.291 210 V C -0.514 175.508 176.094 -0.120 0.000 1.018 210 V CA -0.768 61.430 62.300 -0.171 0.000 0.842 210 V CB 1.310 33.019 31.823 -0.190 0.000 0.996 210 V HN 0.661 nan 8.190 nan 0.000 0.426 211 N N 2.547 121.187 118.700 -0.100 0.000 2.321 211 N HA 0.383 5.123 4.740 0.000 0.000 0.299 211 N C -1.036 174.457 175.510 -0.027 0.000 1.048 211 N CA -0.474 52.540 53.050 -0.060 0.000 0.836 211 N CB 1.452 39.905 38.487 -0.057 0.000 1.269 211 N HN 0.824 nan 8.380 nan 0.000 0.486 212 H N 3.608 122.602 119.070 -0.126 0.000 2.854 212 H HA 0.225 4.781 4.556 0.000 0.000 0.275 212 H C 0.194 175.478 175.328 -0.073 0.000 1.198 212 H CA -0.288 55.682 56.048 -0.129 0.000 1.489 212 H CB 0.813 30.485 29.762 -0.151 0.000 1.519 212 H HN 0.582 nan 8.280 nan 0.000 0.503 213 K N 2.734 122.971 120.400 -0.273 0.000 2.032 213 K HA -0.095 4.225 4.320 0.000 0.000 0.209 213 K C -0.997 175.426 176.600 -0.295 0.000 1.048 213 K CA 1.407 57.559 56.287 -0.225 0.000 0.927 213 K CB -0.712 31.697 32.500 -0.152 0.000 0.712 213 K HN 0.447 nan 8.250 nan 0.000 0.441 214 P HA -0.145 nan 4.420 nan 0.000 0.219 214 P C 1.040 178.221 177.300 -0.198 0.000 1.146 214 P CA 1.510 64.409 63.100 -0.335 0.000 0.808 214 P CB 0.049 31.515 31.700 -0.389 0.000 0.779 215 S N -3.371 112.205 115.700 -0.208 0.000 2.578 215 S HA 0.157 4.627 4.470 0.000 0.000 0.231 215 S C 0.695 175.309 174.600 0.023 0.000 0.994 215 S CA -0.387 57.837 58.200 0.041 0.000 0.956 215 S CB -0.943 62.419 63.200 0.270 0.000 0.870 215 S HN -0.072 nan 8.310 nan 0.000 0.494 216 N N 1.698 120.374 118.700 -0.040 0.000 2.721 216 N HA -0.118 4.622 4.740 0.000 0.000 0.249 216 N C -1.085 174.426 175.510 0.001 0.000 1.072 216 N CA 1.265 54.300 53.050 -0.025 0.000 0.710 216 N CB -1.719 36.758 38.487 -0.017 0.000 0.993 216 N HN 0.582 nan 8.380 nan 0.000 0.547 217 T N 1.154 115.724 114.554 0.027 0.000 2.733 217 T HA 0.322 4.672 4.350 0.000 0.000 0.294 217 T C 0.545 175.242 174.700 -0.004 0.000 0.956 217 T CA -0.242 61.874 62.100 0.027 0.000 0.987 217 T CB 1.609 70.515 68.868 0.063 0.000 0.920 217 T HN 0.007 nan 8.240 nan 0.000 0.470 218 K N 2.576 122.963 120.400 -0.022 0.000 2.376 218 K HA 0.691 5.012 4.320 0.000 0.000 0.257 218 K C -1.281 175.290 176.600 -0.050 0.000 0.939 218 K CA -0.744 55.519 56.287 -0.040 0.000 0.809 218 K CB 2.082 34.560 32.500 -0.036 0.000 1.121 218 K HN 0.297 nan 8.250 nan 0.000 0.425 219 V N 2.805 122.676 119.914 -0.072 0.000 2.686 219 V HA 0.242 4.362 4.120 0.000 0.000 0.306 219 V C -1.299 174.737 176.094 -0.096 0.000 1.065 219 V CA -1.000 61.253 62.300 -0.079 0.000 0.894 219 V CB 2.168 33.932 31.823 -0.098 0.000 1.004 219 V HN 0.710 nan 8.190 nan 0.000 0.424 220 D N 3.588 123.942 120.400 -0.076 0.000 2.414 220 D HA 0.445 5.085 4.640 0.000 0.000 0.232 220 D C -0.421 175.842 176.300 -0.061 0.000 1.070 220 D CA -0.481 53.472 54.000 -0.079 0.000 0.839 220 D CB 2.138 42.907 40.800 -0.052 0.000 1.079 220 D HN 0.335 nan 8.370 nan 0.000 0.521 221 K N 1.672 122.024 120.400 -0.080 0.000 2.339 221 K HA 0.223 4.543 4.320 0.000 0.000 0.264 221 K C -0.409 176.201 176.600 0.016 0.000 0.986 221 K CA -0.711 55.556 56.287 -0.034 0.000 0.866 221 K CB 1.158 33.628 32.500 -0.050 0.000 1.103 221 K HN 0.065 nan 8.250 nan 0.000 0.441 222 K N 3.461 123.893 120.400 0.055 0.000 2.322 222 K HA 0.234 4.554 4.320 0.000 0.000 0.283 222 K C -0.632 176.058 176.600 0.150 0.000 1.042 222 K CA -0.488 55.864 56.287 0.108 0.000 0.958 222 K CB 0.644 33.195 32.500 0.084 0.000 0.984 222 K HN 0.359 nan 8.250 nan 0.000 0.473 227 P HA -0.050 nan 4.420 nan 0.000 0.259 227 P C -0.922 176.413 177.300 0.057 0.000 1.163 227 P CA 0.731 63.874 63.100 0.072 0.000 0.760 227 P CB 0.427 32.174 31.700 0.078 0.000 0.762 228 K N 0.000 120.426 120.400 0.043 0.000 2.780 228 K HA 0.000 4.320 4.320 0.000 0.000 0.191 228 K CA 0.000 56.308 56.287 0.035 0.000 0.838 228 K CB 0.000 32.523 32.500 0.039 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543