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 1f11_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPE LVKPGASVKM ScKASGYTFT DYYMKWVKQS HGKSLEWIGD DATA SEQUENCE IPNNGGTGYN QKFKGKATLT VDKSSSTAYM QLTSEDSAVY YcANDYGSTF DATA SEQUENCE AYWGQGTLVT VSAAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXXPR DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKIXXVP 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 0.000 176.495 176.600 -0.175 0.000 1.382 1 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 2 V N 2.729 122.415 119.914 -0.379 0.000 2.599 2 V HA 0.017 4.136 4.120 -0.002 0.000 0.300 2 V C 0.192 176.154 176.094 -0.220 0.000 1.034 2 V CA 0.632 62.640 62.300 -0.486 0.000 1.115 2 V CB 0.831 31.897 31.823 -1.260 0.000 0.934 2 V HN 0.614 nan 8.190 nan 0.000 0.485 3 Q N 4.541 124.294 119.800 -0.078 0.000 2.274 3 Q HA 0.493 4.832 4.340 -0.002 0.000 0.268 3 Q C -1.479 174.542 176.000 0.035 0.000 1.015 3 Q CA -0.473 55.327 55.803 -0.006 0.000 0.775 3 Q CB 2.108 30.840 28.738 -0.010 0.000 1.256 3 Q HN 0.668 nan 8.270 nan 0.000 0.442 4 L N 3.163 124.423 121.223 0.061 0.000 2.295 4 L HA 0.443 4.782 4.340 -0.002 0.000 0.281 4 L C -0.212 176.691 176.870 0.056 0.000 1.018 4 L CA -0.416 54.463 54.840 0.064 0.000 0.841 4 L CB 1.445 43.548 42.059 0.074 0.000 1.218 4 L HN 0.356 nan 8.230 nan 0.000 0.424 5 Q N 3.566 123.384 119.800 0.031 0.000 2.368 5 Q HA 0.358 4.697 4.340 -0.002 0.000 0.256 5 Q C -0.861 175.154 176.000 0.026 0.000 0.980 5 Q CA -0.325 55.494 55.803 0.027 0.000 0.887 5 Q CB 1.809 30.553 28.738 0.009 0.000 1.221 5 Q HN 0.501 nan 8.270 nan 0.000 0.458 6 Q N 0.830 120.658 119.800 0.045 0.000 2.227 6 Q HA 0.365 4.704 4.340 -0.002 0.000 0.245 6 Q C -0.003 176.026 176.000 0.048 0.000 0.926 6 Q CA -0.574 55.265 55.803 0.061 0.000 0.895 6 Q CB 1.429 30.219 28.738 0.087 0.000 1.230 6 Q HN 0.697 nan 8.270 nan 0.000 0.450 7 S N 0.204 115.938 115.700 0.058 0.000 2.587 7 S HA 0.291 4.760 4.470 -0.002 0.000 0.260 7 S C 0.647 175.263 174.600 0.026 0.000 1.353 7 S CA -0.505 57.720 58.200 0.041 0.000 0.995 7 S CB 0.393 63.625 63.200 0.054 0.000 0.912 7 S HN 0.722 nan 8.310 nan 0.000 0.568 8 G N 0.495 109.301 108.800 0.010 0.000 2.631 8 G HA2 0.465 4.424 3.960 -0.002 0.000 0.271 8 G HA3 0.465 4.424 3.960 -0.002 0.000 0.271 8 G C -2.667 172.226 174.900 -0.011 0.000 1.302 8 G CA -1.241 43.853 45.100 -0.009 0.000 1.002 8 G HN 0.619 nan 8.290 nan 0.000 0.519 9 P HA 0.291 nan 4.420 nan 0.000 0.274 9 P C -0.687 176.596 177.300 -0.029 0.000 1.256 9 P CA -0.210 62.871 63.100 -0.033 0.000 0.795 9 P CB 0.869 32.532 31.700 -0.061 0.000 1.038 10 E N 0.158 120.348 120.200 -0.017 0.000 2.343 10 E HA 0.424 4.772 4.350 -0.002 0.000 0.278 10 E C -1.225 175.376 176.600 0.002 0.000 0.910 10 E CA -0.722 55.673 56.400 -0.009 0.000 0.757 10 E CB 2.378 32.077 29.700 -0.002 0.000 1.218 10 E HN 0.334 nan 8.360 nan 0.000 0.435 11 L N 2.386 123.617 121.223 0.014 0.000 2.343 11 L HA 0.517 4.856 4.340 -0.002 0.000 0.278 11 L C -1.408 175.498 176.870 0.059 0.000 0.996 11 L CA -0.805 54.065 54.840 0.049 0.000 0.831 11 L CB 1.342 43.446 42.059 0.075 0.000 1.232 11 L HN 0.291 nan 8.230 nan 0.000 0.413 12 V N 4.593 124.547 119.914 0.067 0.000 2.680 12 V HA 0.394 4.513 4.120 -0.002 0.000 0.309 12 V C -0.058 176.076 176.094 0.066 0.000 1.052 12 V CA -1.032 61.299 62.300 0.052 0.000 0.908 12 V CB 2.142 33.982 31.823 0.029 0.000 1.001 12 V HN 0.657 nan 8.190 nan 0.000 0.431 13 K N 4.645 125.077 120.400 0.053 0.000 2.326 13 K HA 0.268 4.587 4.320 -0.002 0.000 0.275 13 K C -2.384 174.241 176.600 0.042 0.000 1.018 13 K CA -1.329 54.989 56.287 0.051 0.000 0.962 13 K CB 0.888 33.410 32.500 0.037 0.000 0.953 13 K HN 0.410 nan 8.250 nan 0.000 0.475 14 P HA -0.048 nan 4.420 nan 0.000 0.268 14 P C 0.581 177.894 177.300 0.021 0.000 1.204 14 P CA 0.534 63.656 63.100 0.037 0.000 0.768 14 P CB 0.795 32.519 31.700 0.039 0.000 0.842 15 G N 1.462 110.271 108.800 0.014 0.000 2.279 15 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.223 15 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.223 15 G C 0.480 175.379 174.900 -0.001 0.000 1.015 15 G CA 0.214 45.317 45.100 0.004 0.000 0.621 15 G HN 0.852 nan 8.290 nan 0.000 0.506 16 A N -0.003 122.819 122.820 0.002 0.000 2.296 16 A HA 0.896 5.215 4.320 -0.002 0.000 0.276 16 A C 0.903 178.479 177.584 -0.014 0.000 1.356 16 A CA 1.221 53.255 52.037 -0.005 0.000 0.825 16 A CB 0.519 19.520 19.000 0.002 0.000 1.308 16 A HN 2.144 nan 8.150 nan 0.000 0.515 17 S N -2.514 113.172 115.700 -0.023 0.000 2.627 17 S HA 0.689 5.158 4.470 -0.002 0.000 0.283 17 S C -1.101 173.472 174.600 -0.045 0.000 1.127 17 S CA -0.136 58.041 58.200 -0.040 0.000 0.863 17 S CB 1.271 64.442 63.200 -0.048 0.000 1.121 17 S HN 1.992 nan 8.310 nan 0.000 0.479 18 V N 0.766 120.639 119.914 -0.069 0.000 3.049 18 V HA 0.821 4.940 4.120 -0.002 0.000 0.309 18 V C -1.631 174.405 176.094 -0.096 0.000 1.148 18 V CA -0.732 61.525 62.300 -0.071 0.000 0.990 18 V CB 2.183 33.964 31.823 -0.070 0.000 1.039 18 V HN 1.212 nan 8.190 nan 0.000 0.430 19 K N 6.553 126.913 120.400 -0.066 0.000 2.426 19 K HA 0.762 5.081 4.320 -0.002 0.000 0.254 19 K C -0.766 175.833 176.600 -0.003 0.000 0.936 19 K CA -0.694 55.562 56.287 -0.051 0.000 0.801 19 K CB 1.621 34.103 32.500 -0.029 0.000 1.139 19 K HN 0.836 nan 8.250 nan 0.000 0.424 20 M N 1.304 120.894 119.600 -0.016 0.000 2.598 20 M HA 0.535 5.014 4.480 -0.002 0.000 0.317 20 M C -0.581 175.801 176.300 0.137 0.000 1.179 20 M CA -0.824 54.506 55.300 0.051 0.000 0.936 20 M CB 1.896 34.510 32.600 0.024 0.000 1.713 20 M HN 0.565 nan 8.290 nan 0.000 0.460 21 S N 0.660 116.440 115.700 0.133 0.000 2.607 21 S HA 0.758 5.227 4.470 -0.002 0.000 0.303 21 S C -0.963 173.675 174.600 0.065 0.000 1.086 21 S CA -0.749 57.433 58.200 -0.030 0.000 0.995 21 S CB 2.011 65.152 63.200 -0.097 0.000 1.084 21 S HN 1.025 nan 8.310 nan 0.000 0.507 22 c N 3.306 121.896 118.600 -0.017 0.000 2.789 22 c HA 0.529 5.098 4.570 -0.002 0.000 0.324 22 c C -0.574 173.486 174.090 -0.050 0.000 1.042 22 c CA -0.643 55.693 56.329 0.011 0.000 1.396 22 c CB -0.184 42.310 42.510 -0.025 0.000 1.870 22 c HN 0.950 nan 8.230 nan 0.000 0.470 23 K N 3.807 124.172 120.400 -0.058 0.000 2.316 23 K HA 0.553 4.872 4.320 -0.002 0.000 0.289 23 K C 0.262 176.841 176.600 -0.034 0.000 1.070 23 K CA 0.224 56.462 56.287 -0.082 0.000 0.928 23 K CB 1.229 33.681 32.500 -0.079 0.000 1.039 23 K HN 0.878 nan 8.250 nan 0.000 0.480 24 A N 2.878 125.682 122.820 -0.027 0.000 2.295 24 A HA 0.655 4.974 4.320 -0.002 0.000 0.318 24 A C -0.563 176.959 177.584 -0.104 0.000 1.134 24 A CA -0.397 51.660 52.037 0.034 0.000 0.827 24 A CB 0.708 19.855 19.000 0.245 0.000 1.136 24 A HN 0.800 nan 8.150 nan 0.000 0.493 25 S N -0.939 114.701 115.700 -0.100 0.000 2.611 25 S HA 0.687 5.156 4.470 -0.002 0.000 0.268 25 S C 0.338 174.879 174.600 -0.099 0.000 1.156 25 S CA 0.004 58.120 58.200 -0.140 0.000 0.817 25 S CB 0.856 64.003 63.200 -0.089 0.000 1.122 25 S HN 2.572 nan 8.310 nan 0.000 0.466 26 G N -0.140 108.598 108.800 -0.103 0.000 2.148 26 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.254 26 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.254 26 G C -0.279 174.583 174.900 -0.064 0.000 0.981 26 G CA 1.210 46.257 45.100 -0.088 0.000 0.670 26 G HN 2.197 nan 8.290 nan 0.000 0.528 27 Y N -3.346 116.853 120.300 -0.169 0.000 2.774 27 Y HA 0.592 5.141 4.550 -0.002 0.000 0.346 27 Y C -0.160 175.773 175.900 0.056 0.000 1.222 27 Y CA -0.778 57.248 58.100 -0.123 0.000 1.088 27 Y CB 0.200 38.422 38.460 -0.397 0.000 1.354 27 Y HN 0.213 nan 8.280 nan 0.000 0.455 28 T N 4.205 118.907 114.554 0.247 0.000 2.840 28 T HA 0.058 4.407 4.350 -0.002 0.000 0.276 28 T C 0.726 175.521 174.700 0.158 0.000 0.912 28 T CA 0.137 62.339 62.100 0.170 0.000 1.116 28 T CB -0.553 68.458 68.868 0.238 0.000 0.895 28 T HN 0.613 nan 8.240 nan 0.000 0.570 29 F N 3.853 123.642 119.950 -0.269 0.000 2.082 29 F HA -0.304 4.222 4.527 -0.002 0.000 0.298 29 F C 2.567 178.439 175.800 0.120 0.000 1.091 29 F CA 2.486 60.363 58.000 -0.205 0.000 1.230 29 F CB -0.649 38.236 39.000 -0.192 0.000 0.983 29 F HN 0.605 nan 8.300 nan 0.000 0.485 30 T N -3.299 111.300 114.554 0.075 0.000 2.995 30 T HA -0.101 4.248 4.350 -0.002 0.000 0.269 30 T C 1.555 176.262 174.700 0.011 0.000 1.091 30 T CA 1.092 63.201 62.100 0.014 0.000 1.128 30 T CB -0.549 68.372 68.868 0.088 0.000 0.891 30 T HN 0.183 nan 8.240 nan 0.000 0.492 31 D N 0.793 121.235 120.400 0.071 0.000 2.149 31 D HA 0.011 4.650 4.640 -0.002 0.000 0.198 31 D C -0.214 175.850 176.300 -0.393 0.000 0.990 31 D CA 1.129 55.052 54.000 -0.129 0.000 0.839 31 D CB -0.144 40.620 40.800 -0.060 0.000 0.948 31 D HN 0.530 nan 8.370 nan 0.000 0.460 32 Y N -1.293 119.040 120.300 0.055 0.000 2.468 32 Y HA 0.324 4.872 4.550 -0.002 0.000 0.342 32 Y C 0.022 175.956 175.900 0.056 0.000 1.021 32 Y CA -1.355 56.743 58.100 -0.004 0.000 1.079 32 Y CB 0.647 39.080 38.460 -0.045 0.000 1.226 32 Y HN -0.191 nan 8.280 nan 0.000 0.460 33 Y N 1.970 122.285 120.300 0.025 0.000 2.497 33 Y HA 0.181 4.730 4.550 -0.001 0.000 0.334 33 Y C 0.260 176.138 175.900 -0.036 0.000 1.199 33 Y CA -1.055 57.028 58.100 -0.029 0.000 1.425 33 Y CB 0.689 39.126 38.460 -0.038 0.000 1.291 33 Y HN 0.532 nan 8.280 nan 0.000 0.562 34 M N 4.088 123.732 119.600 0.073 0.000 2.149 34 M HA 0.353 4.832 4.480 -0.002 0.000 0.342 34 M C -1.192 175.102 176.300 -0.010 0.000 1.068 34 M CA -0.353 54.938 55.300 -0.015 0.000 0.991 34 M CB 0.470 33.070 32.600 -0.001 0.000 1.596 34 M HN 0.468 nan 8.290 nan 0.000 0.439 35 K N 3.565 123.909 120.400 -0.094 0.000 2.208 35 K HA 0.657 4.975 4.320 -0.002 0.000 0.247 35 K C -1.695 174.797 176.600 -0.181 0.000 0.953 35 K CA -0.410 55.918 56.287 0.070 0.000 0.837 35 K CB 1.666 34.294 32.500 0.214 0.000 1.131 35 K HN 0.614 nan 8.250 nan 0.000 0.431 36 W N 1.032 122.437 121.300 0.176 0.000 2.683 36 W HA 0.472 5.132 4.660 0.000 0.000 0.329 36 W C -1.068 175.490 176.519 0.065 0.000 1.037 36 W CA -0.644 56.755 57.345 0.089 0.000 1.232 36 W CB 1.624 31.089 29.460 0.008 0.000 1.390 36 W HN 0.111 nan 8.180 nan 0.000 0.465 37 V N 2.865 122.962 119.914 0.305 0.000 2.769 37 V HA 0.595 4.714 4.120 -0.002 0.000 0.312 37 V C -0.451 175.799 176.094 0.260 0.000 1.061 37 V CA -1.474 60.953 62.300 0.213 0.000 0.931 37 V CB 1.899 33.795 31.823 0.122 0.000 1.010 37 V HN 0.439 nan 8.190 nan 0.000 0.433 38 K N 2.967 123.425 120.400 0.096 0.000 2.316 38 K HA 0.751 5.070 4.320 -0.002 0.000 0.251 38 K C -1.013 175.574 176.600 -0.023 0.000 0.934 38 K CA -0.622 55.610 56.287 -0.092 0.000 0.802 38 K CB 2.392 34.793 32.500 -0.165 0.000 1.171 38 K HN 0.724 nan 8.250 nan 0.000 0.426 39 Q N 2.296 122.042 119.800 -0.090 0.000 2.323 39 Q HA 0.366 4.705 4.340 -0.002 0.000 0.271 39 Q C -1.571 174.358 176.000 -0.119 0.000 1.048 39 Q CA -0.738 55.059 55.803 -0.011 0.000 0.792 39 Q CB 2.037 30.852 28.738 0.128 0.000 1.280 39 Q HN 0.830 nan 8.270 nan 0.000 0.441 40 S N 3.439 119.098 115.700 -0.068 0.000 2.456 40 S HA 0.323 4.792 4.470 -0.002 0.000 0.316 40 S C 0.300 174.886 174.600 -0.023 0.000 1.089 40 S CA -0.742 57.394 58.200 -0.107 0.000 1.101 40 S CB 0.943 64.130 63.200 -0.021 0.000 0.995 40 S HN 0.815 nan 8.310 nan 0.000 0.468 41 H N 3.099 122.179 119.070 0.017 0.000 1.455 41 H HA -0.318 4.236 4.556 -0.003 0.000 0.091 41 H C 2.091 177.437 175.328 0.031 0.000 1.257 41 H CA 2.478 58.544 56.048 0.030 0.000 1.900 41 H CB -1.429 28.361 29.762 0.045 0.000 2.256 41 H HN 0.853 nan 8.280 nan 0.000 0.960 42 G N 1.861 110.774 108.800 0.189 0.000 2.615 42 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.213 42 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.213 42 G C -0.067 174.875 174.900 0.070 0.000 1.135 42 G CA 0.809 45.973 45.100 0.107 0.000 0.772 42 G HN 0.573 nan 8.290 nan 0.000 0.542 43 K N -0.875 119.561 120.400 0.059 0.000 6.692 43 K HA -0.114 4.205 4.320 -0.002 0.000 0.775 43 K C -0.429 176.188 176.600 0.028 0.000 2.128 43 K CA 0.741 57.046 56.287 0.030 0.000 1.684 43 K CB -1.435 31.077 32.500 0.019 0.000 1.997 43 K HN 0.862 nan 8.250 nan 0.000 0.306 44 S N 2.737 118.453 115.700 0.027 0.000 2.546 44 S HA 0.371 4.840 4.470 -0.002 0.000 0.303 44 S C -0.833 173.796 174.600 0.049 0.000 1.067 44 S CA -1.151 57.072 58.200 0.038 0.000 0.944 44 S CB 0.566 63.797 63.200 0.053 0.000 1.155 44 S HN 0.362 nan 8.310 nan 0.000 0.449 45 L N 3.158 124.409 121.223 0.047 0.000 2.371 45 L HA 0.672 5.011 4.340 -0.002 0.000 0.272 45 L C 0.563 177.500 176.870 0.113 0.000 1.124 45 L CA -0.119 54.762 54.840 0.068 0.000 0.816 45 L CB 0.809 42.891 42.059 0.038 0.000 1.129 45 L HN 0.703 nan 8.230 nan 0.000 0.448 46 E N 1.125 121.406 120.200 0.136 0.000 2.292 46 E HA 0.168 4.517 4.350 -0.002 0.000 0.272 46 E C -1.754 174.960 176.600 0.190 0.000 0.881 46 E CA -0.795 55.726 56.400 0.201 0.000 0.754 46 E CB 2.386 32.243 29.700 0.263 0.000 1.201 46 E HN 0.458 nan 8.360 nan 0.000 0.425 47 W N 5.001 126.354 121.300 0.088 0.000 2.287 47 W HA 0.307 4.967 4.660 0.000 0.000 0.313 47 W C -0.263 176.249 176.519 -0.012 0.000 1.267 47 W CA -0.163 57.234 57.345 0.086 0.000 1.201 47 W CB 0.397 29.979 29.460 0.204 0.000 1.196 47 W HN 0.632 nan 8.180 nan 0.000 0.536 48 I N 4.131 124.262 120.570 -0.733 0.000 2.681 48 I HA 0.406 4.575 4.170 -0.002 0.000 0.247 48 I C 1.326 176.772 176.117 -1.118 0.000 1.091 48 I CA 0.726 61.459 61.300 -0.945 0.000 1.442 48 I CB -0.392 37.239 38.000 -0.615 0.000 1.219 48 I HN 0.556 nan 8.210 nan 0.000 0.451 49 G N -0.138 108.038 108.800 -1.040 0.000 2.368 49 G HA2 0.329 4.288 3.960 -0.002 0.000 0.293 49 G HA3 0.329 4.288 3.960 -0.002 0.000 0.293 49 G C -2.310 172.645 174.900 0.091 0.000 1.467 49 G CA -0.612 44.054 45.100 -0.722 0.000 0.804 49 G HN -0.057 nan 8.290 nan 0.000 0.535 50 D N -0.713 119.810 120.400 0.205 0.000 2.392 50 D HA 0.820 5.459 4.640 -0.002 0.000 0.246 50 D C 0.550 176.779 176.300 -0.118 0.000 1.013 50 D CA -0.428 53.663 54.000 0.152 0.000 0.993 50 D CB 2.422 43.297 40.800 0.125 0.000 1.219 50 D HN 0.436 nan 8.370 nan 0.000 0.538 51 I N -0.819 119.652 120.570 -0.165 0.000 4.236 51 I HA 0.305 4.474 4.170 -0.002 0.000 0.242 51 I C -2.248 173.675 176.117 -0.323 0.000 0.967 51 I CA -1.733 59.440 61.300 -0.212 0.000 1.546 51 I CB 2.202 40.207 38.000 0.009 0.000 1.156 51 I HN 0.185 nan 8.210 nan 0.000 0.379 52 P HA 0.225 nan 4.420 nan 0.000 0.332 52 P C 0.477 177.833 177.300 0.094 0.000 1.067 52 P CA 0.512 63.620 63.100 0.013 0.000 1.316 52 P CB 0.734 32.216 31.700 -0.362 0.000 1.222 53 N N 1.290 120.031 118.700 0.069 0.000 2.000 53 N HA -0.151 4.588 4.740 -0.002 0.000 0.198 53 N C 1.307 176.861 175.510 0.074 0.000 1.057 53 N CA 2.023 55.119 53.050 0.077 0.000 0.858 53 N CB -0.100 38.425 38.487 0.064 0.000 1.057 53 N HN 0.043 nan 8.380 nan 0.000 0.423 54 N N -0.823 117.914 118.700 0.062 0.000 2.203 54 N HA 0.113 4.852 4.740 -0.002 0.000 0.207 54 N C 0.552 176.087 175.510 0.043 0.000 1.130 54 N CA 0.774 53.854 53.050 0.050 0.000 0.861 54 N CB 0.605 39.118 38.487 0.043 0.000 1.005 54 N HN 0.339 nan 8.380 nan 0.000 0.507 55 G N -0.184 108.643 108.800 0.044 0.000 2.160 55 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.251 55 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.251 55 G C 0.443 175.338 174.900 -0.008 0.000 1.008 55 G CA 0.059 45.180 45.100 0.035 0.000 0.724 55 G HN 0.742 nan 8.290 nan 0.000 0.514 56 G N -1.036 107.742 108.800 -0.037 0.000 2.484 56 G HA2 0.504 4.463 3.960 -0.002 0.000 0.235 56 G HA3 0.504 4.463 3.960 -0.002 0.000 0.235 56 G C -0.041 174.760 174.900 -0.164 0.000 1.282 56 G CA 1.007 46.060 45.100 -0.079 0.000 0.857 56 G HN 0.729 nan 8.290 nan 0.000 0.571 57 T N 0.107 114.562 114.554 -0.165 0.000 2.916 57 T HA 0.627 4.976 4.350 -0.002 0.000 0.298 57 T C 0.060 174.574 174.700 -0.311 0.000 1.031 57 T CA 0.023 61.946 62.100 -0.294 0.000 0.993 57 T CB 1.615 70.313 68.868 -0.284 0.000 1.045 57 T HN 0.896 nan 8.240 nan 0.000 0.454 58 G N 2.587 111.154 108.800 -0.387 0.000 2.557 58 G HA2 0.639 4.598 3.960 -0.002 0.000 0.310 58 G HA3 0.639 4.598 3.960 -0.002 0.000 0.310 58 G C -1.853 172.865 174.900 -0.303 0.000 1.328 58 G CA -0.311 44.703 45.100 -0.145 0.000 0.945 58 G HN 0.533 nan 8.290 nan 0.000 0.494 59 Y N 1.194 121.514 120.300 0.034 0.000 2.409 59 Y HA 0.372 4.921 4.550 -0.001 0.000 0.343 59 Y C 0.318 176.138 175.900 -0.132 0.000 0.973 59 Y CA -1.543 56.471 58.100 -0.143 0.000 1.064 59 Y CB 2.066 40.492 38.460 -0.057 0.000 1.207 59 Y HN 0.536 nan 8.280 nan 0.000 0.452 60 N N 2.598 121.168 118.700 -0.217 0.000 2.452 60 N HA -0.040 4.699 4.740 -0.002 0.000 0.266 60 N C 1.057 176.684 175.510 0.195 0.000 1.175 60 N CA 0.325 53.406 53.050 0.052 0.000 0.945 60 N CB 1.143 39.652 38.487 0.036 0.000 1.063 60 N HN 0.705 nan 8.380 nan 0.000 0.472 61 Q N 3.932 123.845 119.800 0.188 0.000 2.142 61 Q HA -0.255 4.084 4.340 -0.002 0.000 0.213 61 Q C 1.063 177.085 176.000 0.037 0.000 1.004 61 Q CA 1.991 57.861 55.803 0.111 0.000 0.883 61 Q CB -0.037 28.760 28.738 0.098 0.000 0.939 61 Q HN 0.666 nan 8.270 nan 0.000 0.413 62 K N -1.075 119.331 120.400 0.010 0.000 2.089 62 K HA -0.174 4.145 4.320 -0.002 0.000 0.210 62 K C 1.631 177.992 176.600 -0.398 0.000 1.048 62 K CA 1.477 57.629 56.287 -0.226 0.000 0.926 62 K CB -0.304 31.973 32.500 -0.372 0.000 0.714 62 K HN 0.280 nan 8.250 nan 0.000 0.448 63 F N 1.069 120.988 119.950 -0.051 0.000 2.693 63 F HA 0.161 4.687 4.527 -0.002 0.000 0.303 63 F C 0.659 176.329 175.800 -0.218 0.000 1.097 63 F CA -0.301 57.637 58.000 -0.103 0.000 1.330 63 F CB 0.090 39.038 39.000 -0.086 0.000 1.067 63 F HN -0.237 nan 8.300 nan 0.000 0.565 64 K N 0.536 120.882 120.400 -0.090 0.000 2.383 64 K HA 0.384 4.703 4.320 -0.002 0.000 0.286 64 K C 1.143 177.607 176.600 -0.226 0.000 1.051 64 K CA 0.945 57.077 56.287 -0.259 0.000 0.974 64 K CB 0.133 32.565 32.500 -0.114 0.000 0.968 64 K HN 0.363 nan 8.250 nan 0.000 0.475 65 G N 3.609 112.228 108.800 -0.302 0.000 2.279 65 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.223 65 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.223 65 G C 0.895 175.703 174.900 -0.153 0.000 1.015 65 G CA 0.488 45.473 45.100 -0.192 0.000 0.621 65 G HN 0.606 nan 8.290 nan 0.000 0.506 66 K N 1.419 121.738 120.400 -0.136 0.000 2.141 66 K HA 0.693 5.012 4.320 -0.002 0.000 0.202 66 K C 1.324 177.877 176.600 -0.078 0.000 1.045 66 K CA 1.694 57.937 56.287 -0.073 0.000 0.971 66 K CB -0.196 32.290 32.500 -0.022 0.000 0.795 66 K HN 1.121 nan 8.250 nan 0.000 0.459 67 A N -0.101 122.661 122.820 -0.097 0.000 2.312 67 A HA 0.616 4.935 4.320 -0.002 0.000 0.328 67 A C -0.946 176.507 177.584 -0.217 0.000 1.158 67 A CA -0.441 51.515 52.037 -0.135 0.000 0.821 67 A CB 1.160 20.120 19.000 -0.068 0.000 1.170 67 A HN 0.224 nan 8.150 nan 0.000 0.490 68 T N 3.140 117.610 114.554 -0.141 0.000 3.103 68 T HA 0.342 4.691 4.350 -0.002 0.000 0.352 68 T C -0.426 174.264 174.700 -0.016 0.000 1.048 68 T CA -0.253 61.817 62.100 -0.051 0.000 1.175 68 T CB -0.188 68.633 68.868 -0.079 0.000 1.029 68 T HN 0.499 nan 8.240 nan 0.000 0.498 69 L N 2.218 123.501 121.223 0.099 0.000 2.426 69 L HA 0.592 4.931 4.340 -0.002 0.000 0.271 69 L C 0.731 177.648 176.870 0.078 0.000 1.169 69 L CA -0.077 54.754 54.840 -0.014 0.000 0.836 69 L CB 0.506 42.556 42.059 -0.015 0.000 1.112 69 L HN 0.451 nan 8.230 nan 0.000 0.465 70 T N 1.562 116.192 114.554 0.127 0.000 2.843 70 T HA 0.618 4.967 4.350 -0.002 0.000 0.302 70 T C -1.313 173.574 174.700 0.312 0.000 1.232 70 T CA -0.339 61.870 62.100 0.180 0.000 1.009 70 T CB 2.650 71.600 68.868 0.136 0.000 1.254 70 T HN 0.412 nan 8.240 nan 0.000 0.504 71 V N 1.279 121.378 119.914 0.309 0.000 3.188 71 V HA 0.817 4.936 4.120 -0.002 0.000 0.305 71 V C -2.045 174.245 176.094 0.327 0.000 1.232 71 V CA -0.700 61.830 62.300 0.384 0.000 1.043 71 V CB 2.477 34.527 31.823 0.378 0.000 1.068 71 V HN 0.926 nan 8.190 nan 0.000 0.439 72 D N 2.841 123.416 120.400 0.290 0.000 2.402 72 D HA 0.389 5.028 4.640 -0.002 0.000 0.252 72 D C 0.620 176.931 176.300 0.018 0.000 1.294 72 D CA -0.371 53.729 54.000 0.166 0.000 0.948 72 D CB 1.749 42.681 40.800 0.220 0.000 1.202 72 D HN 0.560 nan 8.370 nan 0.000 0.561 73 K N 0.750 121.203 120.400 0.087 0.000 2.034 73 K HA -0.187 4.132 4.320 -0.002 0.000 0.214 73 K C 1.866 178.425 176.600 -0.068 0.000 1.051 73 K CA 1.917 58.243 56.287 0.065 0.000 0.931 73 K CB -0.123 32.452 32.500 0.124 0.000 0.715 73 K HN 0.515 nan 8.250 nan 0.000 0.446 74 S N 0.587 116.266 115.700 -0.035 0.000 2.440 74 S HA -0.140 4.329 4.470 -0.002 0.000 0.240 74 S C 1.794 176.336 174.600 -0.097 0.000 1.014 74 S CA 1.667 59.838 58.200 -0.049 0.000 0.980 74 S CB -0.271 62.916 63.200 -0.021 0.000 0.775 74 S HN 0.329 nan 8.310 nan 0.000 0.499 75 S N -0.904 114.710 115.700 -0.145 0.000 2.629 75 S HA 0.415 4.884 4.470 -0.002 0.000 0.236 75 S C 0.507 174.895 174.600 -0.353 0.000 1.010 75 S CA 0.178 58.275 58.200 -0.172 0.000 0.981 75 S CB -0.145 63.008 63.200 -0.079 0.000 0.919 75 S HN 0.376 nan 8.310 nan 0.000 0.514 76 S N 1.157 116.479 115.700 -0.630 0.000 3.614 76 S HA -0.124 4.345 4.470 -0.002 0.000 0.360 76 S C -0.057 173.849 174.600 -1.156 0.000 1.023 76 S CA 1.046 58.431 58.200 -1.358 0.000 1.114 76 S CB -1.931 60.848 63.200 -0.702 0.000 0.907 76 S HN 0.805 nan 8.310 nan 0.000 0.470 77 T N 1.491 115.597 114.554 -0.747 0.000 2.841 77 T HA 0.716 5.065 4.350 -0.002 0.000 0.283 77 T C 0.024 174.584 174.700 -0.234 0.000 1.000 77 T CA 0.098 61.958 62.100 -0.400 0.000 0.977 77 T CB 1.843 70.526 68.868 -0.307 0.000 0.979 77 T HN 0.497 nan 8.240 nan 0.000 0.446 78 A N 2.815 125.552 122.820 -0.139 0.000 2.324 78 A HA 0.828 5.147 4.320 -0.002 0.000 0.330 78 A C -1.523 175.968 177.584 -0.155 0.000 1.165 78 A CA -0.569 51.545 52.037 0.129 0.000 0.813 78 A CB 0.542 19.785 19.000 0.405 0.000 1.197 78 A HN 0.805 nan 8.150 nan 0.000 0.484 79 Y N 0.191 120.679 120.300 0.314 0.000 2.499 79 Y HA 0.665 5.214 4.550 -0.002 0.000 0.347 79 Y C -0.026 175.751 175.900 -0.204 0.000 0.987 79 Y CA -0.634 57.520 58.100 0.089 0.000 1.044 79 Y CB 2.440 40.915 38.460 0.026 0.000 1.245 79 Y HN 0.786 nan 8.280 nan 0.000 0.461 80 M N 2.941 122.341 119.600 -0.334 0.000 2.326 80 M HA 0.487 4.966 4.480 -0.002 0.000 0.292 80 M C -1.898 174.187 176.300 -0.359 0.000 1.081 80 M CA -0.242 54.664 55.300 -0.658 0.000 0.919 80 M CB 2.310 34.034 32.600 -1.459 0.000 1.634 80 M HN 0.768 nan 8.290 nan 0.000 0.451 81 Q N 3.716 123.354 119.800 -0.270 0.000 2.416 81 Q HA 0.890 5.229 4.340 -0.002 0.000 0.279 81 Q C -2.013 173.866 176.000 -0.202 0.000 1.101 81 Q CA -0.886 54.801 55.803 -0.193 0.000 0.830 81 Q CB 2.402 31.066 28.738 -0.123 0.000 1.402 81 Q HN 0.928 nan 8.270 nan 0.000 0.445 82 L N 0.461 121.682 121.223 -0.004 0.000 2.789 82 L HA 0.475 4.814 4.340 -0.002 0.000 0.258 82 L C -0.995 175.892 176.870 0.028 0.000 0.966 82 L CA -0.642 54.207 54.840 0.015 0.000 0.916 82 L CB 2.514 44.584 42.059 0.019 0.000 1.475 82 L HN 0.897 nan 8.230 nan 0.000 0.418 83 T N -3.505 111.076 114.554 0.046 0.000 2.816 83 T HA 0.299 4.648 4.350 -0.002 0.000 0.299 83 T C 0.825 175.570 174.700 0.075 0.000 1.230 83 T CA 0.055 62.185 62.100 0.049 0.000 1.007 83 T CB 1.619 70.508 68.868 0.035 0.000 1.289 83 T HN 0.694 nan 8.240 nan 0.000 0.508 84 S N 0.453 116.200 115.700 0.077 0.000 2.420 84 S HA -0.205 4.264 4.470 -0.002 0.000 0.237 84 S C 1.436 176.107 174.600 0.120 0.000 1.023 84 S CA 1.722 59.984 58.200 0.103 0.000 0.991 84 S CB -0.871 62.383 63.200 0.090 0.000 0.792 84 S HN 0.821 nan 8.310 nan 0.000 0.488 85 E N 1.643 121.901 120.200 0.098 0.000 2.153 85 E HA -0.072 4.277 4.350 -0.002 0.000 0.194 85 E C 1.188 177.870 176.600 0.137 0.000 0.988 85 E CA 1.215 57.677 56.400 0.104 0.000 0.811 85 E CB -0.236 29.506 29.700 0.070 0.000 0.746 85 E HN 0.582 nan 8.360 nan 0.000 0.466 86 D N 0.263 120.751 120.400 0.148 0.000 2.352 86 D HA 0.012 4.651 4.640 -0.002 0.000 0.232 86 D C -0.300 176.147 176.300 0.246 0.000 1.055 86 D CA 0.363 54.494 54.000 0.218 0.000 0.891 86 D CB 0.136 41.035 40.800 0.165 0.000 0.897 86 D HN -0.053 nan 8.370 nan 0.000 0.529 87 S N 0.500 116.307 115.700 0.179 0.000 2.416 87 S HA 0.553 5.021 4.470 -0.002 0.000 0.287 87 S C 0.222 174.821 174.600 -0.002 0.000 1.139 87 S CA -0.426 57.867 58.200 0.155 0.000 1.058 87 S CB 1.234 64.571 63.200 0.228 0.000 0.967 87 S HN 0.352 nan 8.310 nan 0.000 0.495 88 A N 3.432 126.208 122.820 -0.074 0.000 2.526 88 A HA 0.684 5.003 4.320 -0.002 0.000 0.306 88 A C -1.633 175.720 177.584 -0.385 0.000 1.088 88 A CA -0.606 51.223 52.037 -0.346 0.000 0.600 88 A CB 0.531 19.300 19.000 -0.385 0.000 1.423 88 A HN 0.486 nan 8.150 nan 0.000 0.582 89 V N 0.508 120.118 119.914 -0.506 0.000 2.459 89 V HA 0.580 4.699 4.120 -0.002 0.000 0.295 89 V C -1.500 174.209 176.094 -0.642 0.000 1.029 89 V CA -0.215 61.814 62.300 -0.451 0.000 0.874 89 V CB 1.126 32.718 31.823 -0.385 0.000 0.985 89 V HN 0.652 nan 8.190 nan 0.000 0.438 90 Y N 3.986 124.175 120.300 -0.185 0.000 2.341 90 Y HA 0.645 5.194 4.550 -0.002 0.000 0.338 90 Y C -0.471 175.408 175.900 -0.035 0.000 0.965 90 Y CA -0.635 57.464 58.100 -0.003 0.000 1.108 90 Y CB 1.368 39.887 38.460 0.100 0.000 1.180 90 Y HN 0.525 nan 8.280 nan 0.000 0.458 91 Y N 1.646 122.144 120.300 0.330 0.000 2.487 91 Y HA 0.613 5.162 4.550 -0.001 0.000 0.337 91 Y C 0.141 176.079 175.900 0.064 0.000 1.076 91 Y CA -1.299 56.954 58.100 0.254 0.000 1.115 91 Y CB 1.464 40.177 38.460 0.421 0.000 1.235 91 Y HN 0.694 nan 8.280 nan 0.000 0.468 92 c N 0.562 119.118 118.600 -0.073 0.000 2.456 92 c HA 1.033 5.602 4.570 -0.002 0.000 0.325 92 c C -0.097 173.786 174.090 -0.346 0.000 1.217 92 c CA -0.688 55.211 56.329 -0.717 0.000 1.687 92 c CB 0.244 42.016 42.510 -1.230 0.000 2.270 92 c HN 1.036 nan 8.230 nan 0.000 0.499 93 A N 2.606 125.181 122.820 -0.407 0.000 2.552 93 A HA 1.007 5.326 4.320 -0.002 0.000 0.288 93 A C -1.015 176.437 177.584 -0.221 0.000 1.193 93 A CA -0.498 51.329 52.037 -0.350 0.000 0.713 93 A CB 1.691 20.273 19.000 -0.698 0.000 1.305 93 A HN 1.508 nan 8.150 nan 0.000 0.424 94 N N -0.921 117.679 118.700 -0.166 0.000 2.825 94 N HA 0.373 5.112 4.740 -0.002 0.000 0.253 94 N C -1.715 173.733 175.510 -0.104 0.000 1.426 94 N CA -0.467 52.508 53.050 -0.125 0.000 0.851 94 N CB 1.426 39.818 38.487 -0.159 0.000 1.470 94 N HN 0.306 nan 8.380 nan 0.000 0.517 95 D N -0.504 119.840 120.400 -0.092 0.000 2.738 95 D HA 0.111 4.750 4.640 -0.002 0.000 0.246 95 D C -0.875 175.385 176.300 -0.067 0.000 1.270 95 D CA -0.414 53.543 54.000 -0.072 0.000 0.833 95 D CB -0.658 40.078 40.800 -0.106 0.000 1.040 95 D HN 0.440 nan 8.370 nan 0.000 0.487 96 Y N 0.352 120.405 120.300 -0.411 0.000 2.745 96 Y HA 0.273 4.822 4.550 -0.002 0.000 0.335 96 Y C 1.527 177.302 175.900 -0.208 0.000 1.212 96 Y CA 1.759 59.376 58.100 -0.805 0.000 1.535 96 Y CB 0.164 37.950 38.460 -1.123 0.000 1.220 96 Y HN 0.261 nan 8.280 nan 0.000 0.531 97 G N 2.260 110.730 108.800 -0.550 0.000 2.192 97 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.193 97 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.193 97 G C 0.320 175.140 174.900 -0.133 0.000 0.999 97 G CA -0.206 44.710 45.100 -0.307 0.000 0.659 97 G HN 1.109 nan 8.290 nan 0.000 0.503 98 S N 0.290 115.946 115.700 -0.074 0.000 3.484 98 S HA -0.229 4.240 4.470 -0.002 0.000 0.384 98 S C 1.720 176.270 174.600 -0.083 0.000 0.932 98 S CA 2.152 60.312 58.200 -0.067 0.000 1.293 98 S CB -1.632 61.522 63.200 -0.077 0.000 0.919 98 S HN 2.051 nan 8.310 nan 0.000 0.540 99 T N -1.484 113.021 114.554 -0.082 0.000 3.000 99 T HA 0.235 4.583 4.350 -0.002 0.000 0.233 99 T C 0.637 175.281 174.700 -0.092 0.000 1.036 99 T CA 0.052 62.107 62.100 -0.075 0.000 1.333 99 T CB -0.384 68.448 68.868 -0.060 0.000 1.048 99 T HN 0.257 nan 8.240 nan 0.000 0.425 100 F N 2.663 122.548 119.950 -0.109 0.000 2.531 100 F HA 0.509 5.034 4.527 -0.002 0.000 0.340 100 F C 1.656 177.386 175.800 -0.116 0.000 1.247 100 F CA -0.527 57.326 58.000 -0.245 0.000 1.027 100 F CB -0.573 38.131 39.000 -0.493 0.000 1.241 100 F HN 0.428 nan 8.300 nan 0.000 0.622 101 A N 3.213 126.030 122.820 -0.004 0.000 1.855 101 A HA -0.010 4.309 4.320 -0.002 0.000 0.213 101 A C 0.077 177.537 177.584 -0.208 0.000 1.195 101 A CA 0.992 52.973 52.037 -0.094 0.000 0.610 101 A CB -0.336 18.605 19.000 -0.099 0.000 0.837 101 A HN 0.526 nan 8.150 nan 0.000 0.444 102 Y N -2.693 117.616 120.300 0.014 0.000 2.429 102 Y HA 0.517 5.065 4.550 -0.002 0.000 0.342 102 Y C -0.754 175.171 175.900 0.042 0.000 1.004 102 Y CA -0.971 57.179 58.100 0.084 0.000 1.075 102 Y CB 1.150 39.587 38.460 -0.038 0.000 1.214 102 Y HN 0.344 nan 8.280 nan 0.000 0.455 103 W N 0.290 121.648 121.300 0.097 0.000 2.882 103 W HA 0.709 5.368 4.660 -0.002 0.000 0.345 103 W C 0.254 176.825 176.519 0.087 0.000 1.125 103 W CA -1.351 56.025 57.345 0.053 0.000 1.167 103 W CB 1.221 30.648 29.460 -0.054 0.000 1.431 103 W HN 0.696 nan 8.180 nan 0.000 0.543 104 G N 0.311 109.334 108.800 0.372 0.000 2.588 104 G HA2 0.367 4.326 3.960 -0.002 0.000 0.281 104 G HA3 0.367 4.326 3.960 -0.002 0.000 0.281 104 G C -0.048 175.057 174.900 0.342 0.000 1.236 104 G CA -0.503 44.752 45.100 0.259 0.000 0.969 104 G HN 0.496 nan 8.290 nan 0.000 0.504 105 Q N -0.703 119.226 119.800 0.215 0.000 2.444 105 Q HA 0.423 4.762 4.340 -0.002 0.000 0.206 105 Q C 1.002 177.088 176.000 0.142 0.000 0.948 105 Q CA 0.242 56.159 55.803 0.190 0.000 0.946 105 Q CB -0.040 28.756 28.738 0.097 0.000 1.027 105 Q HN 1.358 nan 8.270 nan 0.000 0.513 106 G N -0.680 108.154 108.800 0.058 0.000 2.690 106 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.686 106 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.686 106 G C -0.729 174.078 174.900 -0.154 0.000 1.277 106 G CA -0.494 44.397 45.100 -0.348 0.000 0.799 106 G HN 0.101 nan 8.290 nan 0.000 0.613 107 T N 0.831 115.295 114.554 -0.149 0.000 2.937 107 T HA 0.509 4.858 4.350 -0.002 0.000 0.297 107 T C -0.342 174.362 174.700 0.007 0.000 0.991 107 T CA -0.408 61.685 62.100 -0.011 0.000 0.990 107 T CB 1.477 70.397 68.868 0.088 0.000 0.991 107 T HN 0.989 nan 8.240 nan 0.000 0.440 108 L N 5.431 126.644 121.223 -0.017 0.000 2.260 108 L HA 0.653 4.992 4.340 -0.002 0.000 0.289 108 L C -0.795 176.098 176.870 0.039 0.000 1.057 108 L CA -0.139 54.692 54.840 -0.015 0.000 0.811 108 L CB 0.599 42.626 42.059 -0.052 0.000 1.184 108 L HN 0.406 nan 8.230 nan 0.000 0.429 109 V N 4.082 124.062 119.914 0.111 0.000 2.417 109 V HA 0.488 4.607 4.120 -0.002 0.000 0.291 109 V C -0.146 176.011 176.094 0.106 0.000 1.024 109 V CA -0.464 61.906 62.300 0.117 0.000 0.861 109 V CB 1.866 33.796 31.823 0.177 0.000 0.985 109 V HN 0.815 nan 8.190 nan 0.000 0.436 110 T N 4.351 118.949 114.554 0.074 0.000 2.772 110 T HA 0.455 4.804 4.350 -0.002 0.000 0.288 110 T C -0.311 174.463 174.700 0.123 0.000 0.994 110 T CA -0.423 61.737 62.100 0.100 0.000 0.951 110 T CB 1.413 70.298 68.868 0.029 0.000 0.933 110 T HN 0.274 nan 8.240 nan 0.000 0.447 111 V N 3.638 123.639 119.914 0.145 0.000 2.368 111 V HA 0.689 4.808 4.120 -0.002 0.000 0.266 111 V C 0.238 176.425 176.094 0.156 0.000 1.045 111 V CA -0.063 62.314 62.300 0.128 0.000 0.899 111 V CB 0.838 32.727 31.823 0.110 0.000 1.006 111 V HN 0.989 nan 8.190 nan 0.000 0.470 112 S N 3.576 119.373 115.700 0.161 0.000 2.543 112 S HA 0.622 5.091 4.470 -0.002 0.000 0.274 112 S C 0.680 175.356 174.600 0.126 0.000 1.149 112 S CA 0.198 58.501 58.200 0.172 0.000 0.866 112 S CB 1.842 65.226 63.200 0.306 0.000 1.111 112 S HN 0.866 nan 8.310 nan 0.000 0.457 113 A N 2.845 125.705 122.820 0.068 0.000 1.930 113 A HA 0.488 4.807 4.320 -0.002 0.000 0.217 113 A C 1.430 179.022 177.584 0.013 0.000 1.175 113 A CA 1.338 53.394 52.037 0.031 0.000 0.627 113 A CB -1.365 17.636 19.000 0.002 0.000 0.815 113 A HN 1.725 nan 8.150 nan 0.000 0.443 114 A N 0.112 122.909 122.820 -0.038 0.000 2.586 114 A HA 0.277 4.596 4.320 -0.002 0.000 0.231 114 A C 0.439 178.030 177.584 0.011 0.000 1.055 114 A CA 0.353 52.301 52.037 -0.148 0.000 0.756 114 A CB -0.026 18.621 19.000 -0.588 0.000 0.988 114 A HN 0.522 nan 8.150 nan 0.000 0.509 115 K N 0.242 120.639 120.400 -0.005 0.000 2.087 115 K HA 0.398 4.717 4.320 -0.002 0.000 0.255 115 K C 0.538 177.259 176.600 0.202 0.000 0.988 115 K CA 0.002 56.344 56.287 0.092 0.000 0.915 115 K CB 1.055 33.585 32.500 0.050 0.000 1.043 115 K HN 0.845 nan 8.250 nan 0.000 0.457 116 T N -0.440 114.266 114.554 0.254 0.000 2.851 116 T HA 0.143 4.492 4.350 -0.002 0.000 0.298 116 T C -0.181 174.687 174.700 0.280 0.000 0.977 116 T CA -0.314 61.999 62.100 0.354 0.000 1.126 116 T CB 0.465 69.491 68.868 0.263 0.000 0.916 116 T HN 0.366 nan 8.240 nan 0.000 0.529 117 T N 7.286 122.043 114.554 0.338 0.000 2.792 117 T HA 0.543 4.892 4.350 -0.002 0.000 0.280 117 T C -2.665 172.164 174.700 0.215 0.000 0.990 117 T CA -1.162 61.069 62.100 0.218 0.000 0.960 117 T CB 1.659 70.620 68.868 0.156 0.000 0.939 117 T HN 0.513 nan 8.240 nan 0.000 0.439 118 P HA 0.330 nan 4.420 nan 0.000 0.274 118 P C -2.553 174.747 177.300 -0.001 0.000 1.237 118 P CA -1.728 61.429 63.100 0.095 0.000 0.793 118 P CB -0.213 31.547 31.700 0.100 0.000 0.977 119 P HA 0.148 nan 4.420 nan 0.000 0.276 119 P C -0.805 176.425 177.300 -0.116 0.000 1.244 119 P CA -0.210 62.846 63.100 -0.073 0.000 0.801 119 P CB 0.659 32.224 31.700 -0.226 0.000 1.006 120 S N 0.444 116.048 115.700 -0.160 0.000 2.422 120 S HA 0.311 4.780 4.470 -0.002 0.000 0.308 120 S C -0.054 174.200 174.600 -0.577 0.000 1.097 120 S CA -0.590 57.379 58.200 -0.384 0.000 1.099 120 S CB 0.357 63.313 63.200 -0.407 0.000 0.976 120 S HN 0.168 nan 8.310 nan 0.000 0.471 121 V N 5.345 124.955 119.914 -0.506 0.000 2.348 121 V HA 0.351 4.470 4.120 -0.002 0.000 0.270 121 V C -1.117 174.757 176.094 -0.367 0.000 1.037 121 V CA -0.505 61.575 62.300 -0.367 0.000 0.872 121 V CB -0.265 31.434 31.823 -0.207 0.000 1.002 121 V HN 0.719 nan 8.190 nan 0.000 0.464 122 Y N 6.621 126.925 120.300 0.007 0.000 2.364 122 Y HA 0.563 5.112 4.550 -0.002 0.000 0.340 122 Y C -2.166 173.753 175.900 0.033 0.000 0.975 122 Y CA -3.302 54.810 58.100 0.020 0.000 1.089 122 Y CB 1.910 40.386 38.460 0.027 0.000 1.192 122 Y HN 0.428 nan 8.280 nan 0.000 0.454 123 P HA 0.326 nan 4.420 nan 0.000 0.282 123 P C -0.995 176.398 177.300 0.155 0.000 1.249 123 P CA -0.346 62.849 63.100 0.159 0.000 0.806 123 P CB 1.688 33.465 31.700 0.129 0.000 0.984 124 L N 1.954 123.276 121.223 0.166 0.000 2.324 124 L HA 0.604 4.943 4.340 -0.002 0.000 0.274 124 L C 0.398 177.333 176.870 0.110 0.000 1.012 124 L CA -0.729 54.187 54.840 0.127 0.000 0.859 124 L CB 1.361 43.500 42.059 0.133 0.000 1.224 124 L HN 0.385 nan 8.230 nan 0.000 0.429 125 A N 4.044 126.911 122.820 0.077 0.000 2.306 125 A HA 0.770 5.089 4.320 -0.002 0.000 0.330 125 A C -1.648 175.958 177.584 0.038 0.000 1.146 125 A CA -1.228 50.845 52.037 0.059 0.000 0.827 125 A CB 0.752 19.784 19.000 0.053 0.000 1.178 125 A HN 0.579 nan 8.150 nan 0.000 0.490 126 P HA 0.098 nan 4.420 nan 0.000 0.214 126 P C 0.657 177.965 177.300 0.012 0.000 1.163 126 P CA 1.773 64.882 63.100 0.015 0.000 0.883 126 P CB -0.010 31.695 31.700 0.009 0.000 0.788 127 G N -0.598 108.210 108.800 0.013 0.000 2.830 127 G HA2 0.082 4.040 3.960 -0.002 0.000 0.298 127 G HA3 0.082 4.040 3.960 -0.002 0.000 0.298 127 G C 0.508 175.412 174.900 0.007 0.000 1.031 127 G CA 0.400 45.507 45.100 0.010 0.000 1.179 127 G HN 0.505 nan 8.290 nan 0.000 0.527 128 S N -0.410 115.294 115.700 0.007 0.000 4.149 128 S HA -0.076 4.393 4.470 -0.002 0.000 0.538 128 S C 2.137 176.739 174.600 0.003 0.000 1.671 128 S CA 2.251 60.454 58.200 0.005 0.000 4.030 128 S CB -1.344 61.859 63.200 0.004 0.000 1.255 128 S HN 2.638 nan 8.310 nan 0.000 0.471 129 A N 2.880 125.701 122.820 0.002 0.000 2.504 129 A HA 0.606 4.925 4.320 -0.002 0.000 0.242 129 A C 1.276 178.860 177.584 -0.000 0.000 1.100 129 A CA 1.189 53.226 52.037 0.000 0.000 0.786 129 A CB -1.518 17.482 19.000 -0.000 0.000 1.050 129 A HN 2.702 nan 8.150 nan 0.000 0.512 134 T N -0.196 114.356 114.554 -0.004 0.000 0.543 134 T HA -0.151 4.198 4.350 -0.002 0.000 0.774 134 T C -0.232 174.464 174.700 -0.006 0.000 0.992 134 T CA 0.678 62.775 62.100 -0.005 0.000 4.075 134 T CB -0.639 68.225 68.868 -0.006 0.000 2.302 134 T HN 0.348 nan 8.240 nan 0.000 0.398 135 N N 1.840 120.537 118.700 -0.005 0.000 2.229 135 N HA 0.456 5.195 4.740 -0.002 0.000 0.242 135 N C 1.206 176.712 175.510 -0.007 0.000 1.327 135 N CA 0.712 53.759 53.050 -0.005 0.000 0.896 135 N CB 0.429 38.913 38.487 -0.004 0.000 1.129 135 N HN 1.195 nan 8.380 nan 0.000 0.490 136 S N -1.182 114.513 115.700 -0.007 0.000 3.251 136 S HA -0.231 4.237 4.470 -0.002 0.000 0.633 136 S C -0.047 174.546 174.600 -0.012 0.000 2.788 136 S CA 0.313 58.508 58.200 -0.009 0.000 3.086 136 S CB -0.709 62.486 63.200 -0.008 0.000 0.327 136 S HN 0.574 nan 8.310 nan 0.000 1.718 137 M N 0.620 120.211 119.600 -0.014 0.000 2.165 137 M HA 0.017 4.496 4.480 -0.002 0.000 0.338 137 M C 0.036 176.323 176.300 -0.022 0.000 1.023 137 M CA 1.050 56.338 55.300 -0.020 0.000 0.920 137 M CB -1.029 31.560 32.600 -0.018 0.000 1.634 137 M HN 0.524 nan 8.290 nan 0.000 0.461 138 V N 2.488 122.383 119.914 -0.032 0.000 2.623 138 V HA 0.336 4.455 4.120 -0.002 0.000 0.304 138 V C -0.261 175.803 176.094 -0.051 0.000 1.054 138 V CA -0.676 61.604 62.300 -0.033 0.000 0.882 138 V CB 2.584 34.390 31.823 -0.028 0.000 1.002 138 V HN 0.957 nan 8.190 nan 0.000 0.424 139 T N 6.737 121.266 114.554 -0.041 0.000 2.799 139 T HA 0.716 5.065 4.350 -0.002 0.000 0.286 139 T C -0.404 174.269 174.700 -0.045 0.000 0.973 139 T CA -0.204 61.864 62.100 -0.053 0.000 1.035 139 T CB 0.791 69.644 68.868 -0.025 0.000 0.932 139 T HN 0.346 nan 8.240 nan 0.000 0.469 140 L N 1.841 123.009 121.223 -0.092 0.000 2.341 140 L HA 0.877 5.216 4.340 -0.002 0.000 0.267 140 L C 0.573 177.469 176.870 0.043 0.000 1.009 140 L CA -0.957 53.860 54.840 -0.038 0.000 0.819 140 L CB 2.197 44.198 42.059 -0.096 0.000 1.323 140 L HN 0.775 nan 8.230 nan 0.000 0.425 141 G N -0.339 108.590 108.800 0.215 0.000 2.680 141 G HA2 0.594 4.553 3.960 -0.002 0.000 0.290 141 G HA3 0.594 4.553 3.960 -0.002 0.000 0.290 141 G C -2.090 173.075 174.900 0.443 0.000 1.355 141 G CA -0.368 44.949 45.100 0.361 0.000 0.903 141 G HN 0.587 nan 8.290 nan 0.000 0.474 142 c N 0.847 119.679 118.600 0.387 0.000 2.446 142 c HA 0.616 5.185 4.570 -0.002 0.000 0.329 142 c C -0.814 173.362 174.090 0.144 0.000 1.166 142 c CA -0.720 55.718 56.329 0.183 0.000 1.341 142 c CB 0.271 42.732 42.510 -0.081 0.000 1.970 142 c HN 0.745 nan 8.230 nan 0.000 0.452 143 L N 6.868 128.178 121.223 0.145 0.000 2.265 143 L HA 0.668 5.007 4.340 -0.002 0.000 0.289 143 L C -0.558 176.371 176.870 0.098 0.000 1.033 143 L CA 0.226 55.159 54.840 0.155 0.000 0.814 143 L CB 1.270 43.462 42.059 0.221 0.000 1.203 143 L HN 0.480 nan 8.230 nan 0.000 0.423 144 V N 6.450 126.407 119.914 0.072 0.000 2.294 144 V HA 0.428 4.546 4.120 -0.002 0.000 0.272 144 V C -0.041 176.136 176.094 0.139 0.000 1.027 144 V CA -0.590 61.716 62.300 0.010 0.000 0.823 144 V CB 0.742 32.520 31.823 -0.076 0.000 1.030 144 V HN 0.836 nan 8.190 nan 0.000 0.457 145 K N 2.991 123.463 120.400 0.120 0.000 2.328 145 K HA 0.800 5.119 4.320 -0.002 0.000 0.246 145 K C 0.354 177.055 176.600 0.169 0.000 0.955 145 K CA -0.180 56.222 56.287 0.192 0.000 0.817 145 K CB 2.160 34.779 32.500 0.199 0.000 1.208 145 K HN 0.853 nan 8.250 nan 0.000 0.432 146 G N 2.058 110.948 108.800 0.150 0.000 2.324 146 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.292 146 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.292 146 G C -0.785 174.188 174.900 0.122 0.000 1.079 146 G CA 0.775 45.928 45.100 0.087 0.000 1.026 146 G HN 0.794 nan 8.290 nan 0.000 0.506 147 Y N -1.921 118.413 120.300 0.057 0.000 2.630 147 Y HA 0.906 5.455 4.550 -0.002 0.000 0.337 147 Y C -0.523 175.535 175.900 0.263 0.000 1.051 147 Y CA -3.225 54.873 58.100 -0.004 0.000 1.121 147 Y CB 1.558 39.831 38.460 -0.312 0.000 1.299 147 Y HN 0.600 nan 8.280 nan 0.000 0.498 148 F N 2.332 122.386 119.950 0.173 0.000 2.680 148 F HA 0.566 5.092 4.527 -0.002 0.000 0.315 148 F C -3.131 172.941 175.800 0.453 0.000 1.099 148 F CA -1.682 56.494 58.000 0.294 0.000 1.033 148 F CB 2.080 41.169 39.000 0.149 0.000 1.285 148 F HN 0.479 nan 8.300 nan 0.000 0.457 149 P HA 0.299 nan 4.420 nan 0.000 0.325 149 P C -0.998 176.283 177.300 -0.032 0.000 1.298 149 P CA -0.258 62.392 63.100 -0.750 0.000 0.771 149 P CB 1.271 32.356 31.700 -1.024 0.000 1.389 150 E N 0.057 120.100 120.200 -0.262 0.000 2.392 150 E HA 0.217 4.566 4.350 -0.002 0.000 0.256 150 E C -1.820 174.749 176.600 -0.052 0.000 1.145 150 E CA -0.889 55.429 56.400 -0.138 0.000 0.929 150 E CB -0.184 29.308 29.700 -0.346 0.000 0.998 150 E HN 0.422 nan 8.360 nan 0.000 0.442 151 P HA 0.367 nan 4.420 nan 0.000 0.319 151 P C -1.076 176.244 177.300 0.034 0.000 1.291 151 P CA -0.567 62.536 63.100 0.005 0.000 0.817 151 P CB 1.134 32.811 31.700 -0.039 0.000 1.349 152 V N -4.468 115.400 119.914 -0.076 0.000 2.888 152 V HA 0.623 4.742 4.120 -0.002 0.000 0.309 152 V C -0.627 175.386 176.094 -0.134 0.000 1.114 152 V CA -0.532 61.663 62.300 -0.176 0.000 0.940 152 V CB 1.339 32.849 31.823 -0.522 0.000 1.021 152 V HN 0.439 nan 8.190 nan 0.000 0.426 153 T N 3.308 117.790 114.554 -0.120 0.000 2.772 153 T HA 0.673 5.022 4.350 -0.002 0.000 0.288 153 T C 0.023 174.643 174.700 -0.133 0.000 0.994 153 T CA -0.261 61.777 62.100 -0.102 0.000 0.951 153 T CB 1.323 70.145 68.868 -0.077 0.000 0.933 153 T HN 0.641 nan 8.240 nan 0.000 0.447 163 S N -0.914 114.811 115.700 0.042 0.000 3.017 163 S HA -0.239 4.230 4.470 -0.002 0.000 0.283 163 S C 1.237 175.855 174.600 0.029 0.000 1.304 163 S CA 2.375 60.587 58.200 0.020 0.000 1.224 163 S CB -1.021 62.190 63.200 0.019 0.000 1.480 163 S HN 1.095 nan 8.310 nan 0.000 0.698 164 G N -1.149 107.686 108.800 0.059 0.000 2.296 164 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.188 164 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.188 164 G C 0.702 175.637 174.900 0.059 0.000 1.000 164 G CA 0.661 45.796 45.100 0.057 0.000 0.672 164 G HN 0.662 nan 8.290 nan 0.000 0.483 165 S N -0.125 115.611 115.700 0.060 0.000 2.400 165 S HA 0.097 4.566 4.470 -0.002 0.000 0.232 165 S C 1.068 175.697 174.600 0.048 0.000 1.025 165 S CA 0.715 58.943 58.200 0.046 0.000 0.993 165 S CB -0.102 63.124 63.200 0.043 0.000 0.808 165 S HN 0.452 nan 8.310 nan 0.000 0.478 166 L N 1.699 122.969 121.223 0.079 0.000 2.264 166 L HA 0.294 4.633 4.340 -0.002 0.000 0.287 166 L C 0.466 177.382 176.870 0.076 0.000 1.039 166 L CA -0.360 54.517 54.840 0.061 0.000 0.829 166 L CB 1.412 43.509 42.059 0.064 0.000 1.211 166 L HN 0.100 nan 8.230 nan 0.000 0.427 167 S N -0.608 115.111 115.700 0.031 0.000 2.575 167 S HA 0.110 4.579 4.470 -0.002 0.000 0.230 167 S C 0.723 175.314 174.600 -0.016 0.000 1.062 167 S CA -0.300 57.915 58.200 0.025 0.000 0.913 167 S CB 0.654 63.861 63.200 0.012 0.000 0.837 167 S HN 0.463 nan 8.310 nan 0.000 0.487 168 S N 1.450 117.131 115.700 -0.031 0.000 2.513 168 S HA 0.668 5.137 4.470 -0.002 0.000 0.276 168 S C 0.545 175.103 174.600 -0.070 0.000 1.254 168 S CA 0.309 58.478 58.200 -0.051 0.000 1.053 168 S CB 0.824 64.001 63.200 -0.038 0.000 0.958 168 S HN 0.850 nan 8.310 nan 0.000 0.491 172 H N 1.531 120.596 119.070 -0.009 0.000 3.162 172 H HA 0.344 4.899 4.556 -0.002 0.000 0.309 172 H C -1.004 174.176 175.328 -0.248 0.000 1.156 172 H CA -0.297 55.625 56.048 -0.211 0.000 1.586 172 H CB 2.086 31.693 29.762 -0.259 0.000 1.740 172 H HN 0.646 nan 8.280 nan 0.000 0.525 173 T N 4.822 119.297 114.554 -0.132 0.000 2.762 173 T HA 0.248 4.597 4.350 -0.002 0.000 0.303 173 T C 0.393 175.017 174.700 -0.126 0.000 0.977 173 T CA -0.470 61.620 62.100 -0.016 0.000 0.961 173 T CB -0.152 68.735 68.868 0.032 0.000 0.944 173 T HN 0.149 nan 8.240 nan 0.000 0.481 174 F N 3.768 123.797 119.950 0.131 0.000 2.418 174 F HA 0.358 4.883 4.527 -0.002 0.000 0.341 174 F C -1.658 174.201 175.800 0.098 0.000 1.120 174 F CA -2.513 55.554 58.000 0.112 0.000 1.232 174 F CB -0.246 38.819 39.000 0.107 0.000 1.175 174 F HN 0.327 nan 8.300 nan 0.000 0.569 175 P HA 0.139 nan 4.420 nan 0.000 0.267 175 P C -0.870 176.553 177.300 0.204 0.000 1.200 175 P CA -0.288 62.917 63.100 0.175 0.000 0.772 175 P CB 0.459 32.245 31.700 0.144 0.000 0.855 176 A N 2.432 125.363 122.820 0.184 0.000 2.425 176 A HA 0.463 4.782 4.320 -0.002 0.000 0.249 176 A C 0.274 178.004 177.584 0.243 0.000 1.084 176 A CA -0.200 51.977 52.037 0.232 0.000 0.781 176 A CB -0.207 18.919 19.000 0.211 0.000 1.019 176 A HN 0.468 nan 8.150 nan 0.000 0.490 177 V N 0.398 120.448 119.914 0.227 0.000 2.994 177 V HA 0.767 4.886 4.120 -0.002 0.000 0.318 177 V C -0.473 175.685 176.094 0.108 0.000 1.085 177 V CA -1.031 61.362 62.300 0.155 0.000 0.998 177 V CB 1.608 33.485 31.823 0.090 0.000 1.063 177 V HN 0.750 nan 8.190 nan 0.000 0.447 178 L N 3.612 124.827 121.223 -0.014 0.000 2.297 178 L HA 0.483 4.822 4.340 -0.002 0.000 0.277 178 L C 0.211 176.994 176.870 -0.144 0.000 1.040 178 L CA 0.119 54.836 54.840 -0.206 0.000 0.867 178 L CB 0.848 42.740 42.059 -0.279 0.000 1.244 178 L HN 0.948 nan 8.230 nan 0.000 0.433 179 Q N 3.107 122.830 119.800 -0.128 0.000 2.274 179 Q HA 0.742 5.081 4.340 -0.002 0.000 0.256 179 Q C 0.097 176.028 176.000 -0.116 0.000 0.927 179 Q CA -0.596 55.155 55.803 -0.086 0.000 0.939 179 Q CB 1.106 29.817 28.738 -0.045 0.000 1.201 179 Q HN 0.614 nan 8.270 nan 0.000 0.426 184 L N 0.092 121.153 121.223 -0.271 0.000 2.350 184 L HA 0.535 4.874 4.340 -0.002 0.000 0.260 184 L C -0.873 175.783 176.870 -0.357 0.000 1.015 184 L CA -1.011 53.697 54.840 -0.221 0.000 0.821 184 L CB 1.801 43.793 42.059 -0.112 0.000 1.370 184 L HN -0.175 nan 8.230 nan 0.000 0.416 185 Y N -0.383 119.730 120.300 -0.312 0.000 2.453 185 Y HA 0.600 5.149 4.550 -0.002 0.000 0.326 185 Y C 0.022 175.702 175.900 -0.367 0.000 1.186 185 Y CA -0.424 57.379 58.100 -0.495 0.000 1.200 185 Y CB 2.247 40.044 38.460 -1.105 0.000 1.247 185 Y HN 0.347 nan 8.280 nan 0.000 0.482 186 T N 3.895 118.511 114.554 0.103 0.000 3.172 186 T HA 0.581 4.930 4.350 -0.002 0.000 0.320 186 T C -1.535 173.324 174.700 0.266 0.000 1.085 186 T CA -0.689 61.541 62.100 0.217 0.000 1.052 186 T CB 1.023 69.970 68.868 0.131 0.000 1.107 186 T HN 0.528 nan 8.240 nan 0.000 0.458 187 L N 0.481 121.891 121.223 0.311 0.000 2.403 187 L HA 1.062 5.401 4.340 -0.002 0.000 0.253 187 L C -0.838 176.157 176.870 0.208 0.000 1.045 187 L CA -0.743 54.250 54.840 0.256 0.000 0.845 187 L CB 2.086 44.307 42.059 0.271 0.000 1.447 187 L HN 0.685 nan 8.230 nan 0.000 0.411 188 S N -0.449 115.396 115.700 0.242 0.000 2.537 188 S HA 0.831 5.300 4.470 -0.002 0.000 0.270 188 S C -0.905 173.938 174.600 0.405 0.000 1.142 188 S CA -0.398 57.946 58.200 0.241 0.000 0.870 188 S CB 1.225 64.518 63.200 0.156 0.000 1.112 188 S HN 1.107 nan 8.310 nan 0.000 0.466 189 S N 0.871 116.792 115.700 0.369 0.000 2.568 189 S HA 0.895 5.364 4.470 -0.002 0.000 0.293 189 S C -0.686 174.285 174.600 0.618 0.000 1.089 189 S CA -0.213 58.279 58.200 0.487 0.000 0.945 189 S CB 1.394 64.806 63.200 0.354 0.000 1.077 189 S HN 1.573 nan 8.310 nan 0.000 0.485 190 S N 1.694 117.754 115.700 0.599 0.000 2.599 190 S HA 0.852 5.321 4.470 -0.002 0.000 0.287 190 S C -1.199 173.456 174.600 0.091 0.000 1.105 190 S CA -0.746 57.685 58.200 0.386 0.000 0.899 190 S CB 1.463 64.860 63.200 0.329 0.000 1.100 190 S HN 1.216 nan 8.310 nan 0.000 0.482 191 V N 1.313 121.034 119.914 -0.321 0.000 2.733 191 V HA 0.650 4.769 4.120 -0.002 0.000 0.306 191 V C -1.056 174.837 176.094 -0.335 0.000 1.084 191 V CA -0.134 61.837 62.300 -0.548 0.000 0.905 191 V CB 2.156 33.136 31.823 -1.406 0.000 1.010 191 V HN 1.124 nan 8.190 nan 0.000 0.424 192 T N 6.477 120.922 114.554 -0.181 0.000 2.749 192 T HA 0.639 4.988 4.350 -0.002 0.000 0.287 192 T C -0.389 174.239 174.700 -0.120 0.000 0.970 192 T CA -0.128 61.905 62.100 -0.112 0.000 0.980 192 T CB 1.074 69.920 68.868 -0.038 0.000 0.924 192 T HN 1.135 nan 8.240 nan 0.000 0.456 193 V N 2.226 122.074 119.914 -0.111 0.000 2.962 193 V HA 0.797 4.916 4.120 -0.002 0.000 0.313 193 V C -3.045 173.016 176.094 -0.054 0.000 1.099 193 V CA -3.381 58.867 62.300 -0.087 0.000 0.971 193 V CB 1.810 33.572 31.823 -0.101 0.000 1.028 193 V HN 0.451 nan 8.190 nan 0.000 0.430 194 P HA 0.237 nan 4.420 nan 0.000 0.269 194 P C 0.934 178.221 177.300 -0.023 0.000 1.209 194 P CA 0.193 63.277 63.100 -0.026 0.000 0.776 194 P CB 0.739 32.427 31.700 -0.021 0.000 0.876 195 S N -0.067 115.623 115.700 -0.017 0.000 2.402 195 S HA -0.133 4.336 4.470 -0.002 0.000 0.233 195 S C 0.920 175.514 174.600 -0.010 0.000 1.030 195 S CA 1.087 59.279 58.200 -0.013 0.000 1.003 195 S CB -0.961 62.233 63.200 -0.009 0.000 0.813 195 S HN 0.561 nan 8.310 nan 0.000 0.477 203 S N 0.632 116.338 115.700 0.010 0.000 2.404 203 S HA -0.081 4.388 4.470 -0.002 0.000 0.216 203 S C 0.737 175.345 174.600 0.014 0.000 1.039 203 S CA 1.049 59.255 58.200 0.010 0.000 1.062 203 S CB -0.339 62.865 63.200 0.007 0.000 1.046 203 S HN 0.412 nan 8.310 nan 0.000 0.415 204 E N 1.788 121.996 120.200 0.013 0.000 2.373 204 E HA 0.215 4.564 4.350 -0.002 0.000 0.267 204 E C -0.347 176.269 176.600 0.026 0.000 1.032 204 E CA -0.101 56.309 56.400 0.018 0.000 0.889 204 E CB 0.421 30.130 29.700 0.015 0.000 0.984 204 E HN 0.247 nan 8.360 nan 0.000 0.425 205 T N 1.364 115.938 114.554 0.033 0.000 2.940 205 T HA 0.187 4.536 4.350 -0.002 0.000 0.309 205 T C -0.178 174.561 174.700 0.065 0.000 1.056 205 T CA -0.436 61.692 62.100 0.047 0.000 1.137 205 T CB 0.458 69.353 68.868 0.046 0.000 0.976 205 T HN 0.104 nan 8.240 nan 0.000 0.547 206 V N 3.764 123.731 119.914 0.089 0.000 2.447 206 V HA 0.430 4.549 4.120 -0.002 0.000 0.292 206 V C 0.112 176.330 176.094 0.206 0.000 1.021 206 V CA -0.740 61.646 62.300 0.142 0.000 0.850 206 V CB 1.812 33.702 31.823 0.111 0.000 1.005 206 V HN 1.076 nan 8.190 nan 0.000 0.426 207 T N 2.886 117.576 114.554 0.227 0.000 2.942 207 T HA 0.562 4.911 4.350 -0.002 0.000 0.289 207 T C -0.590 174.210 174.700 0.167 0.000 1.044 207 T CA -0.514 61.688 62.100 0.170 0.000 1.023 207 T CB 1.960 70.873 68.868 0.075 0.000 1.123 207 T HN 0.836 nan 8.240 nan 0.000 0.512 208 c N 2.452 120.998 118.600 -0.089 0.000 2.441 208 c HA 0.757 5.326 4.570 -0.002 0.000 0.318 208 c C -1.237 172.665 174.090 -0.312 0.000 1.222 208 c CA -0.837 55.184 56.329 -0.512 0.000 1.474 208 c CB -0.574 41.426 42.510 -0.849 0.000 2.125 208 c HN 0.961 nan 8.230 nan 0.000 0.479 209 N N 4.017 122.525 118.700 -0.320 0.000 2.524 209 N HA 0.530 5.269 4.740 -0.002 0.000 0.261 209 N C -1.065 174.318 175.510 -0.211 0.000 0.998 209 N CA -0.555 52.376 53.050 -0.198 0.000 0.915 209 N CB 1.809 40.221 38.487 -0.125 0.000 1.187 209 N HN 0.527 nan 8.380 nan 0.000 0.507 210 V N 1.047 120.847 119.914 -0.190 0.000 2.481 210 V HA 0.813 4.932 4.120 -0.002 0.000 0.286 210 V C 0.026 176.043 176.094 -0.129 0.000 1.042 210 V CA -0.636 61.556 62.300 -0.181 0.000 0.928 210 V CB 1.163 32.870 31.823 -0.194 0.000 0.986 210 V HN 0.811 nan 8.190 nan 0.000 0.462 211 A N 3.345 126.095 122.820 -0.117 0.000 2.359 211 A HA 0.600 4.919 4.320 -0.002 0.000 0.303 211 A C -0.739 176.821 177.584 -0.040 0.000 1.066 211 A CA -0.495 51.499 52.037 -0.072 0.000 0.730 211 A CB 0.860 19.818 19.000 -0.070 0.000 1.211 211 A HN 0.972 nan 8.150 nan 0.000 0.439 212 H N 4.881 123.871 119.070 -0.133 0.000 2.645 212 H HA 0.268 4.823 4.556 -0.003 0.000 0.257 212 H C -2.170 173.116 175.328 -0.070 0.000 1.269 212 H CA -1.990 53.979 56.048 -0.132 0.000 1.409 212 H CB 1.321 31.005 29.762 -0.130 0.000 1.434 212 H HN 0.373 nan 8.280 nan 0.000 0.505 213 P HA -0.283 nan 4.420 nan 0.000 0.216 213 P C 1.512 178.627 177.300 -0.309 0.000 1.167 213 P CA 2.588 65.551 63.100 -0.230 0.000 0.933 213 P CB 0.045 31.642 31.700 -0.170 0.000 0.793 214 A N -0.730 121.794 122.820 -0.493 0.000 2.067 214 A HA -0.244 4.075 4.320 -0.002 0.000 0.224 214 A C 1.868 179.323 177.584 -0.214 0.000 1.172 214 A CA 2.653 54.477 52.037 -0.355 0.000 0.662 214 A CB -1.370 17.404 19.000 -0.377 0.000 0.814 214 A HN 0.423 nan 8.150 nan 0.000 0.468 215 S N -2.733 112.824 115.700 -0.237 0.000 2.846 215 S HA 0.364 4.833 4.470 -0.002 0.000 0.249 215 S C 0.419 175.013 174.600 -0.010 0.000 1.028 215 S CA 0.557 58.745 58.200 -0.020 0.000 1.043 215 S CB -0.082 63.207 63.200 0.149 0.000 0.990 215 S HN 0.838 nan 8.310 nan 0.000 0.564 216 S N 1.337 117.004 115.700 -0.055 0.000 3.549 216 S HA -0.149 4.320 4.470 -0.002 0.000 0.366 216 S C 0.113 174.710 174.600 -0.006 0.000 1.012 216 S CA 1.029 59.210 58.200 -0.032 0.000 1.141 216 S CB -2.302 60.886 63.200 -0.020 0.000 0.910 216 S HN 0.758 nan 8.310 nan 0.000 0.471 217 T N 2.463 117.026 114.554 0.014 0.000 2.733 217 T HA 0.407 4.756 4.350 -0.002 0.000 0.294 217 T C 0.025 174.724 174.700 -0.001 0.000 0.956 217 T CA -0.432 61.684 62.100 0.028 0.000 0.987 217 T CB 0.962 69.879 68.868 0.081 0.000 0.920 217 T HN 0.037 nan 8.240 nan 0.000 0.470 218 K N 3.633 124.022 120.400 -0.019 0.000 2.413 218 K HA 0.579 4.898 4.320 -0.002 0.000 0.257 218 K C -1.325 175.248 176.600 -0.044 0.000 0.946 218 K CA -0.573 55.692 56.287 -0.036 0.000 0.823 218 K CB 1.689 34.169 32.500 -0.033 0.000 1.109 218 K HN 0.393 nan 8.250 nan 0.000 0.427 219 V N 2.881 122.757 119.914 -0.064 0.000 2.680 219 V HA 0.446 4.565 4.120 -0.002 0.000 0.309 219 V C -0.655 175.391 176.094 -0.080 0.000 1.052 219 V CA -0.908 61.350 62.300 -0.070 0.000 0.908 219 V CB 2.203 33.973 31.823 -0.088 0.000 1.001 219 V HN 0.619 nan 8.190 nan 0.000 0.431 220 D N 3.217 123.581 120.400 -0.061 0.000 2.389 220 D HA 0.284 4.923 4.640 -0.002 0.000 0.256 220 D C -0.614 175.662 176.300 -0.040 0.000 1.239 220 D CA -0.475 53.491 54.000 -0.057 0.000 0.925 220 D CB 1.673 42.453 40.800 -0.034 0.000 1.145 220 D HN 0.308 nan 8.370 nan 0.000 0.542 221 K N 1.716 122.085 120.400 -0.053 0.000 2.211 221 K HA 0.239 4.558 4.320 -0.002 0.000 0.275 221 K C 0.161 176.771 176.600 0.017 0.000 1.024 221 K CA -0.496 55.781 56.287 -0.017 0.000 0.887 221 K CB 2.569 35.056 32.500 -0.023 0.000 1.084 221 K HN 0.207 nan 8.250 nan 0.000 0.463 222 K N 4.379 124.804 120.400 0.041 0.000 2.205 222 K HA 0.229 4.548 4.320 -0.002 0.000 0.279 222 K C 0.136 176.792 176.600 0.093 0.000 1.027 222 K CA -0.567 55.762 56.287 0.070 0.000 0.932 222 K CB 0.643 33.176 32.500 0.055 0.000 1.032 222 K HN 0.352 nan 8.250 nan 0.000 0.466 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.117 63.100 0.028 0.000 0.800 227 P CB 0.000 31.713 31.700 0.021 0.000 0.726