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 3lmj_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQVVQSGAE VRKPGASVKV ScKVSGFTLT GLSIHWVRQA PGKGLEWMGG DATA SEQUENCE FGPEENEIIY AQKFQGRVSM TEDTSTNTAY MELSSLRSED TAVYYcATGG DATA SEQUENCE NYYNLWTGYY PLAYWGQGTL VTVSSASTKG PSVFPLAPSS KSTSGGTAAL DATA SEQUENCE GcLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS DATA SEQUENCE LGTQTYIcNV NHKPSNTKVD KKVEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.956 176.000 -0.073 0.000 1.003 1 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 2 V N 2.645 122.471 119.914 -0.148 0.000 2.415 2 V HA 0.348 4.464 4.120 -0.008 0.000 0.267 2 V C 0.306 176.293 176.094 -0.179 0.000 1.042 2 V CA 0.213 62.344 62.300 -0.281 0.000 1.000 2 V CB 0.768 32.113 31.823 -0.796 0.000 1.015 2 V HN 0.784 nan 8.190 nan 0.000 0.478 3 Q N 3.483 123.221 119.800 -0.104 0.000 2.348 3 Q HA 0.808 5.144 4.340 -0.008 0.000 0.271 3 Q C -1.347 174.636 176.000 -0.028 0.000 1.067 3 Q CA -0.865 54.914 55.803 -0.039 0.000 0.839 3 Q CB 3.084 31.813 28.738 -0.015 0.000 1.354 3 Q HN 0.533 nan 8.270 nan 0.000 0.447 4 V N 1.603 121.523 119.914 0.009 0.000 2.569 4 V HA 0.421 4.536 4.120 -0.008 0.000 0.301 4 V C -1.003 175.107 176.094 0.026 0.000 1.044 4 V CA -0.732 61.575 62.300 0.011 0.000 0.874 4 V CB 1.896 33.735 31.823 0.027 0.000 1.002 4 V HN 0.514 nan 8.190 nan 0.000 0.424 5 V N 5.109 125.030 119.914 0.011 0.000 2.483 5 V HA 0.475 4.590 4.120 -0.008 0.000 0.297 5 V C -0.230 175.878 176.094 0.023 0.000 1.027 5 V CA -0.528 61.785 62.300 0.022 0.000 0.855 5 V CB 1.823 33.654 31.823 0.014 0.000 0.995 5 V HN 0.923 nan 8.190 nan 0.000 0.424 6 Q N 1.630 121.457 119.800 0.045 0.000 2.204 6 Q HA 0.587 4.923 4.340 -0.008 0.000 0.254 6 Q C 0.216 176.249 176.000 0.056 0.000 0.981 6 Q CA -0.625 55.218 55.803 0.067 0.000 0.897 6 Q CB 1.969 30.767 28.738 0.100 0.000 1.273 6 Q HN 0.872 nan 8.270 nan 0.000 0.464 7 S N -0.413 115.328 115.700 0.069 0.000 2.608 7 S HA 0.455 4.920 4.470 -0.008 0.000 0.261 7 S C 0.431 175.049 174.600 0.030 0.000 1.314 7 S CA -0.623 57.604 58.200 0.046 0.000 0.992 7 S CB 0.583 63.816 63.200 0.055 0.000 0.935 7 S HN 0.700 nan 8.310 nan 0.000 0.564 8 G N -0.492 108.312 108.800 0.007 0.000 2.599 8 G HA2 0.529 4.484 3.960 -0.008 0.000 0.264 8 G HA3 0.529 4.484 3.960 -0.008 0.000 0.264 8 G C 0.131 175.018 174.900 -0.021 0.000 1.200 8 G CA -0.586 44.505 45.100 -0.014 0.000 0.896 8 G HN 1.171 nan 8.290 nan 0.000 0.536 9 A N -0.147 122.650 122.820 -0.038 0.000 2.531 9 A HA 0.447 4.762 4.320 -0.008 0.000 0.236 9 A C 0.343 177.899 177.584 -0.047 0.000 1.062 9 A CA 0.503 52.515 52.037 -0.041 0.000 0.760 9 A CB 0.145 19.108 19.000 -0.061 0.000 0.995 9 A HN 0.646 nan 8.150 nan 0.000 0.501 10 E N 0.151 120.333 120.200 -0.031 0.000 2.314 10 E HA 0.485 4.830 4.350 -0.008 0.000 0.272 10 E C -1.550 175.048 176.600 -0.003 0.000 0.884 10 E CA -0.676 55.709 56.400 -0.025 0.000 0.753 10 E CB 2.461 32.142 29.700 -0.032 0.000 1.213 10 E HN 0.520 nan 8.360 nan 0.000 0.432 11 V N 3.466 123.394 119.914 0.024 0.000 2.483 11 V HA 0.638 4.753 4.120 -0.008 0.000 0.295 11 V C -1.122 175.012 176.094 0.067 0.000 1.035 11 V CA -0.291 62.054 62.300 0.075 0.000 0.896 11 V CB 1.203 33.125 31.823 0.165 0.000 0.986 11 V HN 0.572 nan 8.190 nan 0.000 0.447 12 R N 4.417 124.959 120.500 0.070 0.000 2.771 12 R HA 0.515 4.851 4.340 -0.008 0.000 0.274 12 R C -0.977 175.359 176.300 0.060 0.000 0.987 12 R CA -0.878 55.249 56.100 0.045 0.000 0.908 12 R CB 2.137 32.442 30.300 0.008 0.000 1.213 12 R HN 0.731 nan 8.270 nan 0.000 0.468 13 K N 1.949 122.375 120.400 0.043 0.000 2.202 13 K HA 0.307 4.622 4.320 -0.008 0.000 0.264 13 K C -2.205 174.413 176.600 0.031 0.000 1.010 13 K CA -1.542 54.769 56.287 0.039 0.000 0.940 13 K CB 0.284 32.800 32.500 0.025 0.000 0.983 13 K HN 0.172 nan 8.250 nan 0.000 0.475 14 P HA -0.055 nan 4.420 nan 0.000 0.265 14 P C 0.468 177.778 177.300 0.016 0.000 1.193 14 P CA 0.808 63.925 63.100 0.028 0.000 0.765 14 P CB 0.575 32.292 31.700 0.028 0.000 0.823 15 G N 1.056 109.863 108.800 0.012 0.000 2.225 15 G HA2 -0.178 3.778 3.960 -0.008 0.000 0.254 15 G HA3 -0.178 3.778 3.960 -0.008 0.000 0.254 15 G C 0.511 175.407 174.900 -0.006 0.000 0.988 15 G CA 0.152 45.254 45.100 0.003 0.000 0.625 15 G HN 0.844 nan 8.290 nan 0.000 0.527 16 A N -0.193 122.623 122.820 -0.007 0.000 2.301 16 A HA 0.925 5.241 4.320 -0.008 0.000 0.287 16 A C 0.824 178.387 177.584 -0.035 0.000 1.274 16 A CA 0.929 52.954 52.037 -0.019 0.000 0.865 16 A CB 0.728 19.720 19.000 -0.014 0.000 1.324 16 A HN 1.988 nan 8.150 nan 0.000 0.508 17 S N -1.848 113.821 115.700 -0.052 0.000 2.566 17 S HA 0.691 5.156 4.470 -0.008 0.000 0.298 17 S C -0.908 173.632 174.600 -0.098 0.000 1.083 17 S CA -0.531 57.620 58.200 -0.082 0.000 0.978 17 S CB 1.346 64.492 63.200 -0.090 0.000 1.073 17 S HN 1.559 nan 8.310 nan 0.000 0.491 18 V N 1.049 120.875 119.914 -0.147 0.000 2.914 18 V HA 0.759 4.874 4.120 -0.008 0.000 0.314 18 V C -1.232 174.734 176.094 -0.213 0.000 1.084 18 V CA -0.852 61.346 62.300 -0.170 0.000 0.963 18 V CB 2.137 33.837 31.823 -0.206 0.000 1.025 18 V HN 1.086 nan 8.190 nan 0.000 0.432 19 K N 4.125 124.420 120.400 -0.176 0.000 2.579 19 K HA 0.671 4.986 4.320 -0.008 0.000 0.250 19 K C -1.666 174.864 176.600 -0.116 0.000 0.952 19 K CA -0.464 55.721 56.287 -0.170 0.000 0.857 19 K CB 1.782 34.209 32.500 -0.122 0.000 1.123 19 K HN 0.533 nan 8.250 nan 0.000 0.433 20 V N 3.346 123.151 119.914 -0.182 0.000 2.481 20 V HA 0.342 4.458 4.120 -0.008 0.000 0.286 20 V C 0.160 176.305 176.094 0.086 0.000 1.042 20 V CA -0.624 61.639 62.300 -0.061 0.000 0.928 20 V CB 1.340 33.108 31.823 -0.092 0.000 0.986 20 V HN 0.918 nan 8.190 nan 0.000 0.462 21 S N 3.015 118.818 115.700 0.172 0.000 2.690 21 S HA 0.667 5.132 4.470 -0.008 0.000 0.291 21 S C -0.469 174.215 174.600 0.139 0.000 1.138 21 S CA -0.718 57.536 58.200 0.089 0.000 1.013 21 S CB 1.765 64.989 63.200 0.039 0.000 1.053 21 S HN 0.972 nan 8.310 nan 0.000 0.539 22 c N 2.288 120.882 118.600 -0.010 0.000 2.892 22 c HA 0.521 5.086 4.570 -0.008 0.000 0.360 22 c C -1.010 173.020 174.090 -0.101 0.000 1.054 22 c CA -0.580 55.737 56.329 -0.021 0.000 1.326 22 c CB -0.443 42.034 42.510 -0.056 0.000 1.806 22 c HN 0.966 nan 8.230 nan 0.000 0.490 23 K N 4.506 124.865 120.400 -0.067 0.000 2.183 23 K HA 0.674 4.989 4.320 -0.008 0.000 0.274 23 K C -0.685 175.891 176.600 -0.039 0.000 1.009 23 K CA -0.473 55.777 56.287 -0.061 0.000 0.888 23 K CB 2.033 34.510 32.500 -0.038 0.000 1.078 23 K HN 0.491 nan 8.250 nan 0.000 0.459 24 V N 2.226 122.119 119.914 -0.034 0.000 2.555 24 V HA 0.302 4.417 4.120 -0.008 0.000 0.302 24 V C -0.099 175.988 176.094 -0.013 0.000 1.038 24 V CA -0.648 61.645 62.300 -0.012 0.000 0.887 24 V CB 1.681 33.520 31.823 0.027 0.000 0.991 24 V HN 0.970 nan 8.190 nan 0.000 0.434 25 S N 1.937 117.628 115.700 -0.015 0.000 2.677 25 S HA 0.841 5.306 4.470 -0.008 0.000 0.304 25 S C 0.691 175.281 174.600 -0.017 0.000 1.108 25 S CA -0.056 58.133 58.200 -0.018 0.000 0.944 25 S CB 1.803 64.989 63.200 -0.023 0.000 1.127 25 S HN 2.200 nan 8.310 nan 0.000 0.511 26 G N -0.287 108.506 108.800 -0.013 0.000 2.143 26 G HA2 -0.141 3.814 3.960 -0.008 0.000 0.249 26 G HA3 -0.141 3.814 3.960 -0.008 0.000 0.249 26 G C -0.261 174.681 174.900 0.071 0.000 0.981 26 G CA 0.412 45.507 45.100 -0.009 0.000 0.665 26 G HN 1.744 nan 8.290 nan 0.000 0.528 27 F N -0.009 119.866 119.950 -0.124 0.000 2.686 27 F HA 0.504 5.025 4.527 -0.010 0.000 0.315 27 F C -0.670 175.068 175.800 -0.104 0.000 1.088 27 F CA -0.233 57.694 58.000 -0.122 0.000 1.034 27 F CB 0.679 39.584 39.000 -0.159 0.000 1.280 27 F HN 0.065 nan 8.300 nan 0.000 0.463 28 T N 6.680 120.676 114.554 -0.930 0.000 2.743 28 T HA 0.503 4.848 4.350 -0.008 0.000 0.293 28 T C 0.028 174.169 174.700 -0.932 0.000 0.945 28 T CA -0.395 61.287 62.100 -0.696 0.000 1.030 28 T CB 0.526 69.120 68.868 -0.455 0.000 0.912 28 T HN 0.488 nan 8.240 nan 0.000 0.483 29 L N 3.494 124.424 121.223 -0.490 0.000 2.456 29 L HA 0.162 4.497 4.340 -0.008 0.000 0.272 29 L C 2.080 178.788 176.870 -0.270 0.000 1.189 29 L CA -0.241 54.415 54.840 -0.307 0.000 0.846 29 L CB 0.565 42.551 42.059 -0.121 0.000 1.111 29 L HN 0.818 nan 8.230 nan 0.000 0.475 30 T N -2.367 112.058 114.554 -0.215 0.000 3.057 30 T HA 0.170 4.515 4.350 -0.008 0.000 0.254 30 T C 1.299 175.923 174.700 -0.127 0.000 1.094 30 T CA 0.421 62.407 62.100 -0.190 0.000 1.088 30 T CB 0.503 69.246 68.868 -0.209 0.000 0.934 30 T HN 0.974 nan 8.240 nan 0.000 0.497 31 G N 1.492 110.242 108.800 -0.084 0.000 2.254 31 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.225 31 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.225 31 G C 0.596 175.479 174.900 -0.028 0.000 1.003 31 G CA 0.184 45.261 45.100 -0.039 0.000 0.622 31 G HN 0.560 nan 8.290 nan 0.000 0.507 32 L N 0.963 122.131 121.223 -0.092 0.000 2.906 32 L HA 0.373 4.709 4.340 -0.008 0.000 0.255 32 L C 2.229 179.077 176.870 -0.037 0.000 1.166 32 L CA 0.677 55.441 54.840 -0.126 0.000 0.977 32 L CB 0.847 42.614 42.059 -0.487 0.000 1.313 32 L HN 0.142 nan 8.230 nan 0.000 0.549 33 S N 0.168 115.867 115.700 -0.001 0.000 2.414 33 S HA 0.179 4.644 4.470 -0.008 0.000 0.227 33 S C 0.996 175.682 174.600 0.144 0.000 1.022 33 S CA 0.468 58.698 58.200 0.049 0.000 0.958 33 S CB 0.224 63.487 63.200 0.105 0.000 0.797 33 S HN 0.083 nan 8.310 nan 0.000 0.493 34 I N 2.574 123.219 120.570 0.126 0.000 2.342 34 I HA 0.314 4.479 4.170 -0.008 0.000 0.291 34 I C -0.285 175.904 176.117 0.119 0.000 1.010 34 I CA -0.260 61.083 61.300 0.072 0.000 1.308 34 I CB 0.618 38.617 38.000 -0.001 0.000 1.400 34 I HN 0.151 nan 8.210 nan 0.000 0.488 35 H N 4.633 123.670 119.070 -0.054 0.000 2.533 35 H HA 0.445 4.996 4.556 -0.008 0.000 0.343 35 H C -1.127 174.049 175.328 -0.253 0.000 1.160 35 H CA -0.091 55.984 56.048 0.045 0.000 1.218 35 H CB 1.193 31.082 29.762 0.213 0.000 1.566 35 H HN 0.416 nan 8.280 nan 0.000 0.522 36 W N 1.585 122.911 121.300 0.043 0.000 2.632 36 W HA 0.609 5.264 4.660 -0.007 0.000 0.328 36 W C -1.069 175.456 176.519 0.010 0.000 1.044 36 W CA -0.554 56.797 57.345 0.010 0.000 1.225 36 W CB 1.393 30.832 29.460 -0.034 0.000 1.396 36 W HN 0.212 nan 8.180 nan 0.000 0.499 37 V N 3.762 123.871 119.914 0.326 0.000 2.760 37 V HA 0.612 4.728 4.120 -0.008 0.000 0.309 37 V C -0.205 176.111 176.094 0.370 0.000 1.077 37 V CA -1.325 61.190 62.300 0.358 0.000 0.910 37 V CB 1.799 33.883 31.823 0.434 0.000 1.008 37 V HN 0.612 nan 8.190 nan 0.000 0.424 38 R N 2.990 123.620 120.500 0.217 0.000 2.919 38 R HA 0.860 5.195 4.340 -0.008 0.000 0.260 38 R C -1.078 175.276 176.300 0.089 0.000 1.067 38 R CA -0.925 55.165 56.100 -0.017 0.000 1.003 38 R CB 2.282 32.284 30.300 -0.497 0.000 1.192 38 R HN 0.635 nan 8.270 nan 0.000 0.488 39 Q N 1.141 120.932 119.800 -0.014 0.000 2.374 39 Q HA 0.427 4.762 4.340 -0.008 0.000 0.250 39 Q C -1.569 174.426 176.000 -0.007 0.000 0.918 39 Q CA -0.504 55.339 55.803 0.065 0.000 0.778 39 Q CB 2.172 31.025 28.738 0.192 0.000 1.328 39 Q HN 0.853 nan 8.270 nan 0.000 0.445 40 A N 4.537 127.365 122.820 0.014 0.000 2.386 40 A HA 0.563 4.879 4.320 -0.008 0.000 0.248 40 A C -2.342 175.267 177.584 0.041 0.000 1.082 40 A CA -1.093 50.958 52.037 0.022 0.000 0.789 40 A CB -0.064 18.965 19.000 0.048 0.000 1.025 40 A HN 0.550 nan 8.150 nan 0.000 0.490 41 P HA 0.233 nan 4.420 nan 0.000 0.263 41 P C 0.927 178.259 177.300 0.052 0.000 1.195 41 P CA 1.967 65.098 63.100 0.052 0.000 0.762 41 P CB 0.545 32.283 31.700 0.062 0.000 0.799 42 G N 1.944 110.774 108.800 0.050 0.000 2.155 42 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.257 42 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.257 42 G C 0.169 175.095 174.900 0.043 0.000 0.983 42 G CA 0.198 45.325 45.100 0.045 0.000 0.676 42 G HN 0.530 nan 8.290 nan 0.000 0.528 43 K N -0.589 119.840 120.400 0.048 0.000 2.331 43 K HA 0.657 4.973 4.320 -0.008 0.000 0.238 43 K C 0.908 177.541 176.600 0.055 0.000 1.058 43 K CA -0.496 55.821 56.287 0.050 0.000 0.871 43 K CB 1.319 33.853 32.500 0.056 0.000 1.292 43 K HN 0.220 nan 8.250 nan 0.000 0.470 44 G N 0.346 109.181 108.800 0.060 0.000 2.588 44 G HA2 0.374 4.330 3.960 -0.008 0.000 0.281 44 G HA3 0.374 4.330 3.960 -0.008 0.000 0.281 44 G C -0.312 174.645 174.900 0.095 0.000 1.236 44 G CA -0.779 44.358 45.100 0.063 0.000 0.969 44 G HN 0.325 nan 8.290 nan 0.000 0.504 45 L N -0.171 121.114 121.223 0.103 0.000 2.426 45 L HA 0.333 4.668 4.340 -0.008 0.000 0.271 45 L C 0.434 177.430 176.870 0.210 0.000 1.169 45 L CA 0.061 55.002 54.840 0.168 0.000 0.836 45 L CB 0.983 43.143 42.059 0.169 0.000 1.112 45 L HN 0.566 nan 8.230 nan 0.000 0.465 46 E N 2.485 122.844 120.200 0.265 0.000 2.255 46 E HA 0.131 4.476 4.350 -0.008 0.000 0.256 46 E C -1.376 175.480 176.600 0.427 0.000 0.887 46 E CA -0.782 55.809 56.400 0.319 0.000 0.782 46 E CB 1.028 30.906 29.700 0.296 0.000 1.214 46 E HN 0.458 nan 8.360 nan 0.000 0.417 47 W N 6.299 127.753 121.300 0.257 0.000 2.210 47 W HA 0.095 4.750 4.660 -0.009 0.000 0.330 47 W C 0.226 176.964 176.519 0.364 0.000 1.334 47 W CA 0.248 57.760 57.345 0.278 0.000 1.227 47 W CB 0.684 30.287 29.460 0.238 0.000 1.178 47 W HN 0.710 nan 8.180 nan 0.000 0.560 48 M N 4.151 123.633 119.600 -0.196 0.000 2.657 48 M HA 0.333 4.808 4.480 -0.008 0.000 0.262 48 M C 0.876 176.757 176.300 -0.698 0.000 1.213 48 M CA 0.964 56.086 55.300 -0.297 0.000 1.182 48 M CB 0.264 32.620 32.600 -0.407 0.000 1.303 48 M HN 0.541 nan 8.290 nan 0.000 0.501 49 G N -0.816 107.175 108.800 -1.349 0.000 2.355 49 G HA2 0.508 4.464 3.960 -0.008 0.000 0.296 49 G HA3 0.508 4.464 3.960 -0.008 0.000 0.296 49 G C -1.266 173.290 174.900 -0.573 0.000 1.507 49 G CA -0.194 44.222 45.100 -1.139 0.000 0.823 49 G HN 0.431 nan 8.290 nan 0.000 0.569 50 G N -1.442 107.230 108.800 -0.213 0.000 2.327 50 G HA2 0.548 4.503 3.960 -0.008 0.000 0.291 50 G HA3 0.548 4.503 3.960 -0.008 0.000 0.291 50 G C -1.641 173.250 174.900 -0.016 0.000 1.290 50 G CA -0.351 44.581 45.100 -0.281 0.000 0.857 50 G HN 1.580 nan 8.290 nan 0.000 0.520 51 F N 1.669 121.521 119.950 -0.163 0.000 2.420 51 F HA 0.651 5.174 4.527 -0.006 0.000 0.352 51 F C 0.693 176.631 175.800 0.231 0.000 1.108 51 F CA 0.436 58.495 58.000 0.099 0.000 1.162 51 F CB 1.146 40.246 39.000 0.167 0.000 1.118 51 F HN 0.670 nan 8.300 nan 0.000 0.510 52 G N 5.680 114.278 108.800 -0.337 0.000 2.509 52 G HA2 0.450 4.405 3.960 -0.008 0.000 0.328 52 G HA3 0.450 4.405 3.960 -0.008 0.000 0.328 52 G C -2.211 172.422 174.900 -0.444 0.000 1.194 52 G CA -1.670 43.283 45.100 -0.245 0.000 0.967 52 G HN 0.464 nan 8.290 nan 0.000 0.488 53 P HA -0.180 nan 4.420 nan 0.000 0.209 53 P C 1.670 178.877 177.300 -0.156 0.000 1.167 53 P CA 1.161 64.220 63.100 -0.069 0.000 0.941 53 P CB 0.254 31.939 31.700 -0.024 0.000 0.787 54 E N -0.361 119.760 120.200 -0.131 0.000 2.038 54 E HA -0.208 4.137 4.350 -0.008 0.000 0.195 54 E C 1.785 178.319 176.600 -0.109 0.000 1.000 54 E CA 1.437 57.785 56.400 -0.086 0.000 0.803 54 E CB -0.331 29.331 29.700 -0.062 0.000 0.750 54 E HN 0.446 nan 8.360 nan 0.000 0.448 55 E N -0.179 119.914 120.200 -0.179 0.000 2.479 55 E HA 0.005 4.350 4.350 -0.008 0.000 0.193 55 E C 0.179 176.722 176.600 -0.096 0.000 1.049 55 E CA -0.090 56.242 56.400 -0.114 0.000 0.870 55 E CB 0.245 29.889 29.700 -0.092 0.000 0.944 55 E HN 0.144 nan 8.360 nan 0.000 0.492 56 N N 0.909 119.515 118.700 -0.157 0.000 2.900 56 N HA -0.198 4.537 4.740 -0.008 0.000 0.240 56 N C -0.849 174.754 175.510 0.155 0.000 0.953 56 N CA 1.818 54.922 53.050 0.091 0.000 0.950 56 N CB -0.879 37.674 38.487 0.111 0.000 1.102 56 N HN 0.619 nan 8.380 nan 0.000 0.593 57 E N -0.234 119.977 120.200 0.018 0.000 2.383 57 E HA 0.452 4.797 4.350 -0.008 0.000 0.275 57 E C 0.326 176.931 176.600 0.008 0.000 0.918 57 E CA -1.088 55.357 56.400 0.075 0.000 0.764 57 E CB 1.606 31.327 29.700 0.035 0.000 1.252 57 E HN 0.072 nan 8.360 nan 0.000 0.449 58 I N 0.624 121.215 120.570 0.035 0.000 2.996 58 I HA 0.017 4.182 4.170 -0.008 0.000 0.310 58 I C -0.590 175.342 176.117 -0.308 0.000 1.225 58 I CA 0.453 61.679 61.300 -0.122 0.000 1.442 58 I CB -0.892 37.009 38.000 -0.164 0.000 1.334 58 I HN 0.486 nan 8.210 nan 0.000 0.550 59 I N 7.307 127.701 120.570 -0.293 0.000 2.530 59 I HA 0.431 4.597 4.170 -0.008 0.000 0.297 59 I C -0.518 175.416 176.117 -0.305 0.000 1.011 59 I CA -0.610 60.584 61.300 -0.176 0.000 1.107 59 I CB 1.657 39.735 38.000 0.130 0.000 1.285 59 I HN 0.473 nan 8.210 nan 0.000 0.436 60 Y N 2.796 123.136 120.300 0.067 0.000 2.446 60 Y HA 0.652 5.197 4.550 -0.008 0.000 0.345 60 Y C 0.624 176.586 175.900 0.104 0.000 0.984 60 Y CA -1.119 56.967 58.100 -0.022 0.000 1.058 60 Y CB 1.647 40.118 38.460 0.019 0.000 1.220 60 Y HN 0.634 nan 8.280 nan 0.000 0.455 61 A N 2.316 125.305 122.820 0.281 0.000 2.483 61 A HA 0.094 4.409 4.320 -0.008 0.000 0.238 61 A C 0.904 178.613 177.584 0.207 0.000 1.070 61 A CA -0.262 51.987 52.037 0.353 0.000 0.770 61 A CB 0.309 19.569 19.000 0.433 0.000 1.008 61 A HN 0.994 nan 8.150 nan 0.000 0.497 62 Q N 0.804 120.677 119.800 0.123 0.000 2.291 62 Q HA -0.159 4.176 4.340 -0.008 0.000 0.206 62 Q C 1.759 177.726 176.000 -0.055 0.000 0.976 62 Q CA 1.582 57.417 55.803 0.054 0.000 0.875 62 Q CB -0.102 28.665 28.738 0.048 0.000 0.927 62 Q HN 0.827 nan 8.270 nan 0.000 0.450 63 K N 0.203 120.470 120.400 -0.221 0.000 2.283 63 K HA -0.099 4.217 4.320 -0.008 0.000 0.202 63 K C 0.502 176.807 176.600 -0.492 0.000 1.048 63 K CA 0.865 56.886 56.287 -0.443 0.000 0.948 63 K CB 0.240 32.304 32.500 -0.727 0.000 0.742 63 K HN 0.131 nan 8.250 nan 0.000 0.458 64 F N 0.180 120.142 119.950 0.020 0.000 2.682 64 F HA 0.236 4.759 4.527 -0.007 0.000 0.308 64 F C 1.965 177.712 175.800 -0.088 0.000 1.093 64 F CA -0.437 57.539 58.000 -0.039 0.000 1.244 64 F CB -0.002 38.959 39.000 -0.064 0.000 1.052 64 F HN -0.040 nan 8.300 nan 0.000 0.573 65 Q N 0.823 120.677 119.800 0.090 0.000 2.014 65 Q HA -0.154 4.181 4.340 -0.008 0.000 0.207 65 Q C 2.393 178.388 176.000 -0.007 0.000 0.993 65 Q CA 1.972 57.815 55.803 0.067 0.000 0.850 65 Q CB -0.680 28.116 28.738 0.096 0.000 0.916 65 Q HN 0.473 nan 8.270 nan 0.000 0.417 66 G N 0.017 108.818 108.800 0.001 0.000 2.882 66 G HA2 -0.149 3.806 3.960 -0.008 0.000 0.206 66 G HA3 -0.149 3.806 3.960 -0.008 0.000 0.206 66 G C 0.550 175.424 174.900 -0.043 0.000 1.155 66 G CA 0.475 45.566 45.100 -0.015 0.000 0.800 66 G HN 0.419 nan 8.290 nan 0.000 0.524 67 R N -1.834 118.626 120.500 -0.067 0.000 2.517 67 R HA 0.463 4.798 4.340 -0.008 0.000 0.434 67 R C -1.193 175.019 176.300 -0.146 0.000 0.884 67 R CA -0.376 55.676 56.100 -0.079 0.000 1.090 67 R CB 0.019 30.304 30.300 -0.025 0.000 1.601 67 R HN 0.063 nan 8.270 nan 0.000 0.579 68 V N 0.080 119.826 119.914 -0.280 0.000 2.962 68 V HA 0.739 4.855 4.120 -0.008 0.000 0.313 68 V C -1.437 174.331 176.094 -0.543 0.000 1.099 68 V CA -0.558 61.490 62.300 -0.420 0.000 0.971 68 V CB 2.476 33.998 31.823 -0.503 0.000 1.028 68 V HN 0.299 nan 8.190 nan 0.000 0.430 69 S N 5.713 121.173 115.700 -0.401 0.000 2.619 69 S HA 0.732 5.197 4.470 -0.008 0.000 0.280 69 S C -1.097 173.418 174.600 -0.141 0.000 1.150 69 S CA -0.603 57.454 58.200 -0.239 0.000 0.978 69 S CB 1.221 64.335 63.200 -0.145 0.000 1.041 69 S HN 0.689 nan 8.310 nan 0.000 0.485 70 M N 4.038 123.687 119.600 0.083 0.000 2.134 70 M HA 0.386 4.861 4.480 -0.008 0.000 0.310 70 M C -0.481 175.908 176.300 0.149 0.000 0.966 70 M CA -0.443 54.912 55.300 0.091 0.000 0.922 70 M CB 2.034 34.770 32.600 0.226 0.000 1.537 70 M HN 0.755 nan 8.290 nan 0.000 0.424 71 T N -0.677 113.967 114.554 0.150 0.000 2.916 71 T HA 0.743 5.089 4.350 -0.008 0.000 0.292 71 T C -0.961 173.880 174.700 0.234 0.000 1.064 71 T CA -0.900 61.303 62.100 0.172 0.000 1.011 71 T CB 2.600 71.550 68.868 0.137 0.000 1.152 71 T HN 0.685 nan 8.240 nan 0.000 0.510 72 E N 0.244 120.555 120.200 0.186 0.000 2.307 72 E HA 0.288 4.633 4.350 -0.008 0.000 0.280 72 E C -2.063 174.606 176.600 0.115 0.000 0.900 72 E CA -0.521 55.968 56.400 0.149 0.000 0.790 72 E CB 1.526 31.291 29.700 0.108 0.000 1.261 72 E HN 0.655 nan 8.360 nan 0.000 0.405 73 D N 3.364 123.837 120.400 0.122 0.000 2.477 73 D HA 0.099 4.734 4.640 -0.008 0.000 0.239 73 D C 1.046 177.372 176.300 0.043 0.000 1.102 73 D CA -0.219 53.847 54.000 0.110 0.000 0.901 73 D CB 1.174 42.102 40.800 0.214 0.000 1.026 73 D HN 0.526 nan 8.370 nan 0.000 0.515 74 T N -0.391 114.168 114.554 0.009 0.000 2.833 74 T HA -0.203 4.142 4.350 -0.008 0.000 0.269 74 T C 1.835 176.515 174.700 -0.033 0.000 1.054 74 T CA 1.460 63.541 62.100 -0.032 0.000 1.135 74 T CB -0.240 68.598 68.868 -0.051 0.000 0.869 74 T HN 0.264 nan 8.240 nan 0.000 0.466 75 S N 0.702 116.395 115.700 -0.012 0.000 2.453 75 S HA -0.033 4.433 4.470 -0.008 0.000 0.231 75 S C 1.857 176.454 174.600 -0.006 0.000 1.005 75 S CA 0.976 59.168 58.200 -0.013 0.000 0.949 75 S CB -0.839 62.358 63.200 -0.005 0.000 0.774 75 S HN 0.519 nan 8.310 nan 0.000 0.510 76 T N 1.597 116.158 114.554 0.011 0.000 3.069 76 T HA 0.287 4.632 4.350 -0.008 0.000 0.252 76 T C 0.261 174.958 174.700 -0.006 0.000 1.053 76 T CA -0.069 62.043 62.100 0.020 0.000 0.964 76 T CB -0.508 68.402 68.868 0.070 0.000 1.005 76 T HN 0.466 nan 8.240 nan 0.000 0.532 77 N N 2.090 120.774 118.700 -0.026 0.000 2.708 77 N HA -0.137 4.598 4.740 -0.008 0.000 0.251 77 N C -1.004 174.473 175.510 -0.055 0.000 1.017 77 N CA 0.866 53.886 53.050 -0.050 0.000 0.742 77 N CB -0.897 37.552 38.487 -0.063 0.000 0.943 77 N HN 0.312 nan 8.380 nan 0.000 0.539 78 T N -0.605 113.911 114.554 -0.063 0.000 2.876 78 T HA 0.812 5.157 4.350 -0.008 0.000 0.289 78 T C -0.271 174.280 174.700 -0.249 0.000 1.014 78 T CA -0.106 61.887 62.100 -0.179 0.000 0.986 78 T CB 1.985 70.725 68.868 -0.214 0.000 1.021 78 T HN 0.296 nan 8.240 nan 0.000 0.458 79 A N 2.235 124.859 122.820 -0.326 0.000 2.374 79 A HA 0.886 5.201 4.320 -0.008 0.000 0.317 79 A C -1.794 175.665 177.584 -0.208 0.000 1.094 79 A CA -0.722 51.252 52.037 -0.105 0.000 0.765 79 A CB 0.958 20.035 19.000 0.129 0.000 1.268 79 A HN 0.802 nan 8.150 nan 0.000 0.438 80 Y N 0.692 121.144 120.300 0.254 0.000 2.477 80 Y HA 0.659 5.204 4.550 -0.008 0.000 0.347 80 Y C -0.048 175.670 175.900 -0.303 0.000 0.981 80 Y CA -0.847 57.277 58.100 0.039 0.000 1.033 80 Y CB 2.328 40.770 38.460 -0.030 0.000 1.245 80 Y HN 0.598 nan 8.280 nan 0.000 0.455 81 M N 3.154 122.370 119.600 -0.641 0.000 2.259 81 M HA 0.375 4.850 4.480 -0.008 0.000 0.304 81 M C -1.662 174.294 176.300 -0.574 0.000 1.019 81 M CA -0.392 54.335 55.300 -0.955 0.000 0.922 81 M CB 1.795 33.192 32.600 -2.005 0.000 1.600 81 M HN 0.951 nan 8.290 nan 0.000 0.433 82 E N 4.188 124.142 120.200 -0.411 0.000 2.165 82 E HA 0.514 4.859 4.350 -0.008 0.000 0.266 82 E C -1.953 174.454 176.600 -0.322 0.000 0.889 82 E CA -0.674 55.535 56.400 -0.318 0.000 0.756 82 E CB 1.778 31.345 29.700 -0.221 0.000 1.131 82 E HN 0.633 nan 8.360 nan 0.000 0.411 83 L N 4.046 125.081 121.223 -0.312 0.000 2.325 83 L HA 0.485 4.820 4.340 -0.008 0.000 0.281 83 L C -0.892 175.878 176.870 -0.167 0.000 1.004 83 L CA -0.136 54.551 54.840 -0.254 0.000 0.823 83 L CB 1.550 43.427 42.059 -0.303 0.000 1.236 83 L HN 0.596 nan 8.230 nan 0.000 0.415 84 S N 1.384 117.016 115.700 -0.114 0.000 2.759 84 S HA 0.660 5.125 4.470 -0.008 0.000 0.310 84 S C 0.182 174.760 174.600 -0.037 0.000 1.123 84 S CA -0.340 57.814 58.200 -0.076 0.000 0.959 84 S CB 1.329 64.484 63.200 -0.077 0.000 1.172 84 S HN 0.647 nan 8.310 nan 0.000 0.539 85 S N 0.036 115.721 115.700 -0.026 0.000 3.559 85 S HA -0.130 4.335 4.470 -0.008 0.000 0.369 85 S C 0.129 174.735 174.600 0.011 0.000 0.987 85 S CA 0.145 58.342 58.200 -0.006 0.000 1.187 85 S CB -1.959 61.240 63.200 -0.002 0.000 0.914 85 S HN 0.567 nan 8.310 nan 0.000 0.480 86 L N 0.703 121.930 121.223 0.006 0.000 2.485 86 L HA 0.255 4.590 4.340 -0.008 0.000 0.275 86 L C 1.104 177.999 176.870 0.042 0.000 1.207 86 L CA 0.636 55.493 54.840 0.027 0.000 0.855 86 L CB 0.310 42.377 42.059 0.013 0.000 1.114 86 L HN 0.334 nan 8.230 nan 0.000 0.485 87 R N 0.688 121.226 120.500 0.063 0.000 2.888 87 R HA 0.319 4.654 4.340 -0.008 0.000 0.266 87 R C 0.941 177.288 176.300 0.078 0.000 1.020 87 R CA -0.702 55.435 56.100 0.062 0.000 0.963 87 R CB 1.899 32.234 30.300 0.059 0.000 1.197 87 R HN 0.607 nan 8.270 nan 0.000 0.481 88 S N 1.513 117.256 115.700 0.071 0.000 2.393 88 S HA -0.265 4.200 4.470 -0.008 0.000 0.235 88 S C 1.403 176.058 174.600 0.092 0.000 1.061 88 S CA 2.253 60.501 58.200 0.080 0.000 1.129 88 S CB -0.262 62.977 63.200 0.066 0.000 1.011 88 S HN 0.765 nan 8.310 nan 0.000 0.436 89 E N 1.018 121.269 120.200 0.086 0.000 2.463 89 E HA -0.169 4.176 4.350 -0.008 0.000 0.201 89 E C 0.295 176.973 176.600 0.129 0.000 1.045 89 E CA 0.998 57.455 56.400 0.094 0.000 0.872 89 E CB -0.368 29.379 29.700 0.079 0.000 0.797 89 E HN 0.513 nan 8.360 nan 0.000 0.538 90 D N 1.536 122.027 120.400 0.152 0.000 2.349 90 D HA -0.008 4.628 4.640 -0.008 0.000 0.224 90 D C -0.045 176.400 176.300 0.240 0.000 1.029 90 D CA 0.380 54.513 54.000 0.223 0.000 0.879 90 D CB 0.059 40.990 40.800 0.218 0.000 0.906 90 D HN 0.045 nan 8.370 nan 0.000 0.528 91 T N 1.602 116.255 114.554 0.166 0.000 2.793 91 T HA 0.388 4.733 4.350 -0.008 0.000 0.289 91 T C 0.226 174.991 174.700 0.107 0.000 0.956 91 T CA 0.060 62.250 62.100 0.150 0.000 1.177 91 T CB 0.681 69.622 68.868 0.121 0.000 0.897 91 T HN 0.139 nan 8.240 nan 0.000 0.533 92 A N 3.237 126.118 122.820 0.102 0.000 2.586 92 A HA 0.611 4.927 4.320 -0.008 0.000 0.291 92 A C -0.956 176.579 177.584 -0.082 0.000 1.062 92 A CA -0.834 51.158 52.037 -0.075 0.000 0.666 92 A CB 0.947 19.730 19.000 -0.363 0.000 1.281 92 A HN 0.548 nan 8.150 nan 0.000 0.421 93 V N 1.262 121.077 119.914 -0.164 0.000 2.461 93 V HA 0.359 4.474 4.120 -0.008 0.000 0.275 93 V C -0.931 174.924 176.094 -0.400 0.000 1.047 93 V CA 0.184 62.349 62.300 -0.226 0.000 0.955 93 V CB 0.173 31.824 31.823 -0.286 0.000 0.988 93 V HN 0.652 nan 8.190 nan 0.000 0.471 94 Y N 4.214 124.399 120.300 -0.192 0.000 2.331 94 Y HA 0.589 5.134 4.550 -0.008 0.000 0.338 94 Y C -0.385 175.478 175.900 -0.061 0.000 0.992 94 Y CA -0.453 57.640 58.100 -0.012 0.000 1.121 94 Y CB 1.399 39.911 38.460 0.087 0.000 1.184 94 Y HN 0.527 nan 8.280 nan 0.000 0.469 95 Y N 2.033 122.546 120.300 0.355 0.000 2.393 95 Y HA 0.499 5.044 4.550 -0.008 0.000 0.341 95 Y C 0.190 176.033 175.900 -0.096 0.000 0.988 95 Y CA -1.532 56.696 58.100 0.212 0.000 1.078 95 Y CB 1.221 39.896 38.460 0.359 0.000 1.203 95 Y HN 0.713 nan 8.280 nan 0.000 0.453 96 c N 0.915 119.285 118.600 -0.383 0.000 2.364 96 c HA 1.022 5.588 4.570 -0.008 0.000 0.356 96 c C 0.047 173.809 174.090 -0.546 0.000 1.201 96 c CA -0.691 55.057 56.329 -0.969 0.000 2.227 96 c CB 0.277 41.914 42.510 -1.456 0.000 2.387 96 c HN 1.039 nan 8.230 nan 0.000 0.546 97 A N 1.287 123.738 122.820 -0.616 0.000 2.594 97 A HA 0.887 5.202 4.320 -0.008 0.000 0.295 97 A C -0.594 176.762 177.584 -0.380 0.000 1.071 97 A CA -0.077 51.559 52.037 -0.668 0.000 0.685 97 A CB 1.572 19.702 19.000 -1.450 0.000 1.285 97 A HN 1.504 nan 8.150 nan 0.000 0.405 98 T N -0.863 113.524 114.554 -0.279 0.000 2.868 98 T HA 0.539 4.884 4.350 -0.008 0.000 0.306 98 T C 1.077 175.692 174.700 -0.142 0.000 1.224 98 T CA 0.491 62.507 62.100 -0.139 0.000 1.012 98 T CB 1.372 70.192 68.868 -0.079 0.000 1.221 98 T HN 1.600 nan 8.240 nan 0.000 0.499 99 G N 0.822 109.505 108.800 -0.195 0.000 2.471 99 G HA2 0.359 4.314 3.960 -0.008 0.000 0.219 99 G HA3 0.359 4.314 3.960 -0.008 0.000 0.219 99 G C 1.233 176.052 174.900 -0.134 0.000 1.125 99 G CA 0.769 45.773 45.100 -0.161 0.000 0.775 99 G HN 1.599 nan 8.290 nan 0.000 0.548 100 G N 0.631 109.133 108.800 -0.496 0.000 2.629 100 G HA2 -0.403 3.552 3.960 -0.008 0.000 0.313 100 G HA3 -0.403 3.552 3.960 -0.008 0.000 0.313 100 G C 0.719 175.116 174.900 -0.837 0.000 1.217 100 G CA 0.633 44.981 45.100 -1.253 0.000 0.994 100 G HN 0.511 nan 8.290 nan 0.000 0.549 101 N N 0.188 118.721 118.700 -0.278 0.000 2.346 101 N HA 0.364 5.099 4.740 -0.008 0.000 0.225 101 N C 0.323 175.765 175.510 -0.114 0.000 1.144 101 N CA -0.090 52.911 53.050 -0.081 0.000 0.837 101 N CB 0.040 38.496 38.487 -0.051 0.000 1.069 101 N HN 0.436 nan 8.380 nan 0.000 0.487 102 Y N -0.327 119.960 120.300 -0.021 0.000 2.718 102 Y HA 0.124 4.670 4.550 -0.007 0.000 0.322 102 Y C -0.413 175.501 175.900 0.023 0.000 1.122 102 Y CA -0.499 57.590 58.100 -0.018 0.000 1.348 102 Y CB -0.447 37.952 38.460 -0.102 0.000 1.174 102 Y HN 0.164 nan 8.280 nan 0.000 0.523 103 Y N 2.140 122.459 120.300 0.032 0.000 2.436 103 Y HA 0.104 4.649 4.550 -0.007 0.000 0.343 103 Y C 0.285 176.236 175.900 0.085 0.000 1.008 103 Y CA -0.436 57.708 58.100 0.074 0.000 1.241 103 Y CB 0.162 38.647 38.460 0.043 0.000 1.153 103 Y HN 0.185 nan 8.280 nan 0.000 0.521 104 N N 6.702 125.302 118.700 -0.166 0.000 2.426 104 N HA 0.062 4.797 4.740 -0.008 0.000 0.257 104 N C 0.183 175.638 175.510 -0.091 0.000 1.002 104 N CA -0.493 52.532 53.050 -0.041 0.000 0.942 104 N CB 0.715 39.228 38.487 0.043 0.000 1.112 104 N HN 0.728 nan 8.380 nan 0.000 0.499 105 L N 4.391 125.682 121.223 0.114 0.000 2.418 105 L HA 0.056 4.391 4.340 -0.008 0.000 0.218 105 L C 2.296 179.235 176.870 0.115 0.000 1.125 105 L CA 1.081 56.043 54.840 0.204 0.000 0.835 105 L CB -1.337 40.867 42.059 0.242 0.000 0.953 105 L HN 0.764 nan 8.230 nan 0.000 0.454 106 W N -0.422 120.920 121.300 0.070 0.000 2.800 106 W HA -0.046 4.609 4.660 -0.008 0.000 0.249 106 W C 1.959 178.500 176.519 0.036 0.000 1.294 106 W CA 1.099 58.475 57.345 0.051 0.000 1.402 106 W CB -0.894 28.590 29.460 0.039 0.000 1.126 106 W HN 0.397 nan 8.180 nan 0.000 0.652 107 T N -6.029 108.540 114.554 0.025 0.000 3.080 107 T HA 0.356 4.701 4.350 -0.008 0.000 0.280 107 T C 1.773 176.480 174.700 0.013 0.000 0.926 107 T CA 0.953 63.064 62.100 0.018 0.000 0.883 107 T CB -0.035 68.835 68.868 0.003 0.000 1.194 107 T HN 1.831 nan 8.240 nan 0.000 0.541 108 G N 1.334 110.094 108.800 -0.066 0.000 2.267 108 G HA2 -0.334 3.622 3.960 -0.008 0.000 0.257 108 G HA3 -0.334 3.622 3.960 -0.008 0.000 0.257 108 G C -0.031 174.705 174.900 -0.273 0.000 0.998 108 G CA 0.207 45.210 45.100 -0.162 0.000 0.620 108 G HN 0.909 nan 8.290 nan 0.000 0.529 109 Y N 2.102 122.244 120.300 -0.263 0.000 2.511 109 Y HA 0.472 5.017 4.550 -0.007 0.000 0.332 109 Y C 0.293 176.100 175.900 -0.155 0.000 1.177 109 Y CA -0.458 57.513 58.100 -0.215 0.000 1.422 109 Y CB 0.051 38.419 38.460 -0.153 0.000 1.271 109 Y HN 0.611 nan 8.280 nan 0.000 0.550 110 Y N 5.899 125.740 120.300 -0.765 0.000 2.524 110 Y HA 0.789 5.336 4.550 -0.006 0.000 0.347 110 Y C -2.970 172.350 175.900 -0.967 0.000 1.005 110 Y CA -3.120 54.460 58.100 -0.867 0.000 1.025 110 Y CB 0.843 39.128 38.460 -0.291 0.000 1.275 110 Y HN 0.479 nan 8.280 nan 0.000 0.460 111 P HA 0.346 nan 4.420 nan 0.000 0.281 111 P C -0.941 176.252 177.300 -0.178 0.000 1.281 111 P CA -0.639 62.252 63.100 -0.347 0.000 0.811 111 P CB 1.821 33.367 31.700 -0.255 0.000 1.154 112 L N 0.956 122.087 121.223 -0.153 0.000 2.334 112 L HA 0.298 4.633 4.340 -0.008 0.000 0.286 112 L C 1.404 178.204 176.870 -0.116 0.000 1.108 112 L CA -0.331 54.396 54.840 -0.189 0.000 0.875 112 L CB 0.363 42.261 42.059 -0.269 0.000 1.246 112 L HN 0.450 nan 8.230 nan 0.000 0.439 113 A N 3.007 125.631 122.820 -0.327 0.000 2.044 113 A HA 0.137 4.453 4.320 -0.008 0.000 0.213 113 A C 0.193 177.389 177.584 -0.647 0.000 1.169 113 A CA 0.654 52.308 52.037 -0.637 0.000 0.724 113 A CB 0.255 18.570 19.000 -1.142 0.000 0.840 113 A HN 0.519 nan 8.150 nan 0.000 0.463 114 Y N -1.547 118.729 120.300 -0.040 0.000 2.326 114 Y HA 0.505 5.052 4.550 -0.005 0.000 0.331 114 Y C -1.058 174.822 175.900 -0.033 0.000 0.962 114 Y CA -1.360 56.748 58.100 0.013 0.000 1.167 114 Y CB 0.721 39.137 38.460 -0.073 0.000 1.148 114 Y HN 0.267 nan 8.280 nan 0.000 0.463 115 W N 1.571 122.882 121.300 0.020 0.000 2.606 115 W HA 0.686 5.341 4.660 -0.009 0.000 0.332 115 W C 0.650 177.190 176.519 0.034 0.000 1.052 115 W CA -1.072 56.261 57.345 -0.020 0.000 1.223 115 W CB 1.509 30.901 29.460 -0.114 0.000 1.383 115 W HN 0.723 nan 8.180 nan 0.000 0.524 116 G N 1.681 110.620 108.800 0.231 0.000 2.712 116 G HA2 0.059 4.015 3.960 -0.008 0.000 0.258 116 G HA3 0.059 4.015 3.960 -0.008 0.000 0.258 116 G C 0.812 175.907 174.900 0.325 0.000 1.241 116 G CA -0.280 44.945 45.100 0.208 0.000 0.923 116 G HN 0.578 nan 8.290 nan 0.000 0.548 117 Q N -0.265 119.673 119.800 0.230 0.000 2.378 117 Q HA 0.237 4.573 4.340 -0.008 0.000 0.205 117 Q C 0.843 176.996 176.000 0.255 0.000 0.954 117 Q CA 1.081 57.019 55.803 0.226 0.000 0.901 117 Q CB -0.159 28.651 28.738 0.120 0.000 0.981 117 Q HN 1.872 nan 8.270 nan 0.000 0.483 118 G N 0.199 109.096 108.800 0.162 0.000 2.697 118 G HA2 -0.109 3.846 3.960 -0.008 0.000 0.686 118 G HA3 -0.109 3.846 3.960 -0.008 0.000 0.686 118 G C -0.964 173.886 174.900 -0.084 0.000 1.179 118 G CA -0.296 44.671 45.100 -0.221 0.000 0.765 118 G HN 0.163 nan 8.290 nan 0.000 0.649 119 T N 1.940 116.449 114.554 -0.075 0.000 2.847 119 T HA 0.514 4.859 4.350 -0.008 0.000 0.291 119 T C -0.061 174.662 174.700 0.039 0.000 0.998 119 T CA -0.451 61.660 62.100 0.018 0.000 0.967 119 T CB 1.539 70.458 68.868 0.085 0.000 0.954 119 T HN 1.044 nan 8.240 nan 0.000 0.441 120 L N 5.530 126.760 121.223 0.011 0.000 2.319 120 L HA 0.593 4.929 4.340 -0.008 0.000 0.280 120 L C -0.784 176.123 176.870 0.062 0.000 1.099 120 L CA -0.047 54.812 54.840 0.031 0.000 0.828 120 L CB 0.559 42.609 42.059 -0.015 0.000 1.150 120 L HN 0.417 nan 8.230 nan 0.000 0.442 121 V N 4.593 124.592 119.914 0.143 0.000 2.384 121 V HA 0.441 4.556 4.120 -0.008 0.000 0.287 121 V C 0.135 176.296 176.094 0.112 0.000 1.020 121 V CA -0.503 61.861 62.300 0.106 0.000 0.850 121 V CB 1.580 33.452 31.823 0.081 0.000 0.987 121 V HN 0.839 nan 8.190 nan 0.000 0.436 122 T N 4.696 119.289 114.554 0.065 0.000 2.767 122 T HA 0.475 4.820 4.350 -0.008 0.000 0.284 122 T C -0.205 174.564 174.700 0.115 0.000 0.973 122 T CA -0.277 61.873 62.100 0.084 0.000 0.996 122 T CB 1.426 70.307 68.868 0.022 0.000 0.927 122 T HN 0.342 nan 8.240 nan 0.000 0.456 123 V N 3.721 123.713 119.914 0.131 0.000 2.333 123 V HA 0.714 4.830 4.120 -0.008 0.000 0.274 123 V C 0.158 176.339 176.094 0.144 0.000 1.028 123 V CA -0.269 62.103 62.300 0.119 0.000 0.851 123 V CB 0.945 32.827 31.823 0.099 0.000 1.000 123 V HN 0.938 nan 8.190 nan 0.000 0.456 124 S N 2.903 118.696 115.700 0.154 0.000 2.587 124 S HA 0.379 4.844 4.470 -0.008 0.000 0.269 124 S C 0.614 175.271 174.600 0.095 0.000 1.154 124 S CA 0.153 58.445 58.200 0.153 0.000 0.824 124 S CB 2.089 65.469 63.200 0.300 0.000 1.118 124 S HN 0.878 nan 8.310 nan 0.000 0.462 125 S N 1.425 117.145 115.700 0.033 0.000 2.556 125 S HA 0.504 4.970 4.470 -0.008 0.000 0.216 125 S C 0.758 175.326 174.600 -0.053 0.000 0.970 125 S CA 0.236 58.436 58.200 0.000 0.000 0.912 125 S CB -0.126 63.069 63.200 -0.009 0.000 0.790 125 S HN 1.158 nan 8.310 nan 0.000 0.504 126 A N 1.663 124.399 122.820 -0.140 0.000 2.407 126 A HA 0.622 4.937 4.320 -0.008 0.000 0.248 126 A C 0.469 177.939 177.584 -0.190 0.000 1.082 126 A CA -0.378 51.467 52.037 -0.320 0.000 0.785 126 A CB 0.233 18.743 19.000 -0.818 0.000 1.020 126 A HN 0.348 nan 8.150 nan 0.000 0.489 127 S N 0.815 116.437 115.700 -0.131 0.000 2.564 127 S HA 0.277 4.742 4.470 -0.008 0.000 0.278 127 S C 0.590 175.274 174.600 0.140 0.000 1.333 127 S CA -0.218 57.990 58.200 0.012 0.000 1.048 127 S CB 0.431 63.634 63.200 0.005 0.000 0.900 127 S HN 0.765 nan 8.310 nan 0.000 0.505 128 T N 4.029 118.719 114.554 0.226 0.000 2.934 128 T HA 0.123 4.468 4.350 -0.008 0.000 0.306 128 T C 0.117 174.971 174.700 0.257 0.000 1.042 128 T CA 0.451 62.736 62.100 0.308 0.000 1.145 128 T CB 0.014 69.007 68.868 0.208 0.000 0.982 128 T HN 0.445 nan 8.240 nan 0.000 0.544 129 K N 1.695 122.297 120.400 0.337 0.000 2.553 129 K HA 0.503 4.818 4.320 -0.008 0.000 0.250 129 K C 0.020 176.768 176.600 0.247 0.000 0.953 129 K CA -0.667 55.764 56.287 0.240 0.000 0.800 129 K CB 1.528 34.135 32.500 0.178 0.000 1.243 129 K HN 0.754 nan 8.250 nan 0.000 0.435 130 G N 3.815 112.732 108.800 0.195 0.000 2.503 130 G HA2 0.339 4.295 3.960 -0.008 0.000 0.257 130 G HA3 0.339 4.295 3.960 -0.008 0.000 0.257 130 G C -2.414 172.506 174.900 0.034 0.000 1.214 130 G CA -0.967 44.219 45.100 0.144 0.000 0.839 130 G HN 0.402 nan 8.290 nan 0.000 0.559 131 P HA 0.233 nan 4.420 nan 0.000 0.277 131 P C -0.301 176.938 177.300 -0.102 0.000 1.240 131 P CA -0.362 62.710 63.100 -0.047 0.000 0.798 131 P CB 1.402 33.006 31.700 -0.159 0.000 0.979 132 S N 0.294 115.904 115.700 -0.149 0.000 2.585 132 S HA 0.399 4.864 4.470 -0.008 0.000 0.277 132 S C -0.033 174.223 174.600 -0.573 0.000 1.241 132 S CA -0.562 57.407 58.200 -0.386 0.000 1.041 132 S CB 0.693 63.623 63.200 -0.450 0.000 0.987 132 S HN 0.220 nan 8.310 nan 0.000 0.512 133 V N 3.844 123.357 119.914 -0.668 0.000 2.487 133 V HA 0.553 4.669 4.120 -0.008 0.000 0.298 133 V C -1.219 174.532 176.094 -0.572 0.000 1.028 133 V CA -0.592 61.410 62.300 -0.497 0.000 0.860 133 V CB 0.763 32.431 31.823 -0.259 0.000 0.991 133 V HN 0.717 nan 8.190 nan 0.000 0.427 134 F N 5.579 125.544 119.950 0.026 0.000 2.532 134 F HA 0.673 5.196 4.527 -0.007 0.000 0.321 134 F C -2.244 173.586 175.800 0.050 0.000 1.089 134 F CA -2.924 55.097 58.000 0.036 0.000 0.926 134 F CB 2.134 41.157 39.000 0.039 0.000 1.168 134 F HN 0.275 nan 8.300 nan 0.000 0.459 135 P HA 0.259 nan 4.420 nan 0.000 0.279 135 P C -0.948 176.462 177.300 0.183 0.000 1.239 135 P CA -0.191 63.024 63.100 0.192 0.000 0.789 135 P CB 1.193 32.990 31.700 0.162 0.000 0.933 136 L N 2.231 123.563 121.223 0.182 0.000 2.297 136 L HA 0.475 4.810 4.340 -0.008 0.000 0.277 136 L C 0.868 177.809 176.870 0.118 0.000 1.040 136 L CA -0.842 54.083 54.840 0.141 0.000 0.867 136 L CB 0.652 42.799 42.059 0.146 0.000 1.244 136 L HN 0.359 nan 8.230 nan 0.000 0.433 137 A N 5.570 128.446 122.820 0.093 0.000 2.388 137 A HA 0.582 4.897 4.320 -0.008 0.000 0.257 137 A C -2.125 175.490 177.584 0.052 0.000 1.095 137 A CA -1.073 51.013 52.037 0.081 0.000 0.791 137 A CB -0.175 18.868 19.000 0.071 0.000 1.029 137 A HN 0.410 nan 8.150 nan 0.000 0.489 138 P HA 0.260 nan 4.420 nan 0.000 0.271 138 P C -0.246 177.065 177.300 0.019 0.000 1.218 138 P CA 0.123 63.230 63.100 0.012 0.000 0.780 138 P CB 1.206 32.903 31.700 -0.006 0.000 0.901 139 S N 0.090 115.796 115.700 0.011 0.000 2.776 139 S HA 0.336 4.802 4.470 -0.008 0.000 0.292 139 S C 1.092 175.695 174.600 0.005 0.000 1.187 139 S CA -0.150 58.056 58.200 0.012 0.000 0.834 139 S CB 0.477 63.685 63.200 0.013 0.000 1.199 139 S HN 0.329 nan 8.310 nan 0.000 0.514 140 S N 0.510 116.213 115.700 0.006 0.000 2.453 140 S HA 0.001 4.467 4.470 -0.008 0.000 0.231 140 S C 1.475 176.075 174.600 0.000 0.000 1.005 140 S CA 0.719 58.921 58.200 0.002 0.000 0.949 140 S CB -0.597 62.605 63.200 0.003 0.000 0.774 140 S HN 0.671 nan 8.310 nan 0.000 0.510 141 K N 1.796 122.197 120.400 0.002 0.000 2.063 141 K HA -0.064 4.251 4.320 -0.008 0.000 0.208 141 K C 2.206 178.805 176.600 -0.001 0.000 1.048 141 K CA 1.609 57.896 56.287 0.001 0.000 0.928 141 K CB -0.235 32.267 32.500 0.003 0.000 0.713 141 K HN 0.576 nan 8.250 nan 0.000 0.442 142 S N -0.493 115.206 115.700 -0.002 0.000 2.577 142 S HA 0.072 4.537 4.470 -0.008 0.000 0.219 142 S C 0.228 174.818 174.600 -0.016 0.000 0.962 142 S CA -0.442 57.754 58.200 -0.007 0.000 0.921 142 S CB 0.462 63.659 63.200 -0.006 0.000 0.789 142 S HN -0.094 nan 8.310 nan 0.000 0.497 143 T N 3.001 117.548 114.554 -0.012 0.000 2.786 143 T HA 0.635 4.980 4.350 -0.008 0.000 0.283 143 T C -0.802 173.891 174.700 -0.012 0.000 0.992 143 T CA -0.495 61.596 62.100 -0.015 0.000 0.954 143 T CB 1.442 70.305 68.868 -0.009 0.000 0.934 143 T HN 0.447 nan 8.240 nan 0.000 0.440 144 S N 1.343 117.034 115.700 -0.015 0.000 2.548 144 S HA 0.691 5.156 4.470 -0.008 0.000 0.276 144 S C 0.593 175.185 174.600 -0.013 0.000 1.129 144 S CA -0.462 57.731 58.200 -0.012 0.000 0.931 144 S CB 1.625 64.818 63.200 -0.011 0.000 1.068 144 S HN 1.292 nan 8.310 nan 0.000 0.480 145 G N 0.890 109.684 108.800 -0.010 0.000 2.272 145 G HA2 0.228 4.183 3.960 -0.008 0.000 0.280 145 G HA3 0.228 4.183 3.960 -0.008 0.000 0.280 145 G C 1.208 176.102 174.900 -0.010 0.000 1.067 145 G CA 0.534 45.629 45.100 -0.009 0.000 0.902 145 G HN 2.491 nan 8.290 nan 0.000 0.500 146 G N -2.034 106.761 108.800 -0.008 0.000 2.184 146 G HA2 0.104 4.060 3.960 -0.008 0.000 0.264 146 G HA3 0.104 4.060 3.960 -0.008 0.000 0.264 146 G C 0.845 175.737 174.900 -0.013 0.000 0.975 146 G CA 1.718 46.813 45.100 -0.007 0.000 0.642 146 G HN 2.724 nan 8.290 nan 0.000 0.536 147 T N -2.440 112.101 114.554 -0.022 0.000 2.908 147 T HA 0.933 5.278 4.350 -0.008 0.000 0.290 147 T C -0.370 174.304 174.700 -0.044 0.000 1.034 147 T CA 0.375 62.453 62.100 -0.037 0.000 1.010 147 T CB 2.519 71.362 68.868 -0.043 0.000 1.068 147 T HN 1.856 nan 8.240 nan 0.000 0.481 148 A N 0.990 123.768 122.820 -0.069 0.000 2.475 148 A HA 0.919 5.235 4.320 -0.008 0.000 0.301 148 A C -0.330 177.187 177.584 -0.112 0.000 1.059 148 A CA -0.848 51.146 52.037 -0.072 0.000 0.710 148 A CB 1.393 20.358 19.000 -0.059 0.000 1.288 148 A HN 1.550 nan 8.150 nan 0.000 0.408 149 A N 1.154 123.923 122.820 -0.086 0.000 2.305 149 A HA 0.781 5.096 4.320 -0.008 0.000 0.322 149 A C -0.409 177.120 177.584 -0.092 0.000 1.187 149 A CA -0.314 51.664 52.037 -0.098 0.000 0.825 149 A CB 0.097 19.070 19.000 -0.046 0.000 1.164 149 A HN 1.987 nan 8.150 nan 0.000 0.498 150 L N -0.050 121.088 121.223 -0.142 0.000 2.403 150 L HA 1.091 5.426 4.340 -0.008 0.000 0.253 150 L C -0.015 176.839 176.870 -0.026 0.000 1.045 150 L CA -0.252 54.544 54.840 -0.073 0.000 0.845 150 L CB 1.633 43.626 42.059 -0.110 0.000 1.447 150 L HN 1.097 nan 8.230 nan 0.000 0.411 151 G N -1.285 107.619 108.800 0.174 0.000 2.548 151 G HA2 0.602 4.558 3.960 -0.008 0.000 0.301 151 G HA3 0.602 4.558 3.960 -0.008 0.000 0.301 151 G C -2.058 173.108 174.900 0.444 0.000 1.349 151 G CA -0.532 44.790 45.100 0.369 0.000 0.792 151 G HN 0.804 nan 8.290 nan 0.000 0.481 152 c N -0.540 118.297 118.600 0.395 0.000 2.626 152 c HA 0.736 5.302 4.570 -0.008 0.000 0.310 152 c C -0.573 173.624 174.090 0.178 0.000 1.191 152 c CA -0.571 55.880 56.329 0.202 0.000 1.517 152 c CB 0.950 43.465 42.510 0.009 0.000 2.102 152 c HN 0.806 nan 8.230 nan 0.000 0.479 153 L N 4.075 125.395 121.223 0.161 0.000 2.296 153 L HA 0.764 5.100 4.340 -0.008 0.000 0.286 153 L C -0.738 176.190 176.870 0.095 0.000 1.023 153 L CA 0.132 55.074 54.840 0.169 0.000 0.812 153 L CB 1.296 43.498 42.059 0.238 0.000 1.223 153 L HN 0.501 nan 8.230 nan 0.000 0.421 154 V N 5.176 125.144 119.914 0.089 0.000 2.313 154 V HA 0.492 4.607 4.120 -0.008 0.000 0.278 154 V C -0.175 176.009 176.094 0.150 0.000 1.017 154 V CA -0.649 61.668 62.300 0.027 0.000 0.823 154 V CB 1.032 32.835 31.823 -0.034 0.000 1.010 154 V HN 0.738 nan 8.190 nan 0.000 0.443 155 K N 3.006 123.470 120.400 0.105 0.000 2.270 155 K HA 0.567 4.882 4.320 -0.008 0.000 0.255 155 K C -0.635 176.071 176.600 0.177 0.000 0.936 155 K CA -0.291 56.099 56.287 0.173 0.000 0.809 155 K CB 1.024 33.653 32.500 0.214 0.000 1.131 155 K HN 0.581 nan 8.250 nan 0.000 0.427 156 D N 2.504 122.996 120.400 0.152 0.000 2.872 156 D HA -0.212 4.423 4.640 -0.008 0.000 0.248 156 D C -1.342 175.034 176.300 0.126 0.000 1.104 156 D CA 1.182 55.235 54.000 0.088 0.000 0.784 156 D CB -1.333 39.520 40.800 0.088 0.000 1.036 156 D HN 0.500 nan 8.370 nan 0.000 0.426 157 Y N -1.544 118.786 120.300 0.051 0.000 2.562 157 Y HA 0.821 5.366 4.550 -0.008 0.000 0.343 157 Y C -1.053 174.984 175.900 0.228 0.000 1.025 157 Y CA -1.680 56.406 58.100 -0.024 0.000 1.082 157 Y CB 1.559 39.795 38.460 -0.374 0.000 1.264 157 Y HN -0.032 nan 8.280 nan 0.000 0.478 158 F N 3.264 123.332 119.950 0.197 0.000 2.628 158 F HA 0.676 5.198 4.527 -0.007 0.000 0.309 158 F C -2.851 173.201 175.800 0.420 0.000 1.108 158 F CA -2.220 55.954 58.000 0.291 0.000 0.971 158 F CB 2.538 41.642 39.000 0.172 0.000 1.279 158 F HN 0.444 nan 8.300 nan 0.000 0.441 159 P HA 0.166 nan 4.420 nan 0.000 0.302 159 P C -0.975 176.261 177.300 -0.108 0.000 1.307 159 P CA -0.258 62.439 63.100 -0.672 0.000 0.754 159 P CB 0.811 32.150 31.700 -0.601 0.000 1.298 160 E N 0.471 120.426 120.200 -0.410 0.000 2.415 160 E HA 0.143 4.489 4.350 -0.008 0.000 0.262 160 E C -1.830 174.724 176.600 -0.077 0.000 1.038 160 E CA -0.533 55.712 56.400 -0.257 0.000 0.921 160 E CB -0.210 29.207 29.700 -0.472 0.000 0.950 160 E HN 0.423 nan 8.360 nan 0.000 0.438 161 P HA 0.321 nan 4.420 nan 0.000 0.300 161 P C -1.075 176.223 177.300 -0.003 0.000 1.306 161 P CA -0.676 62.411 63.100 -0.022 0.000 1.113 161 P CB 1.814 33.484 31.700 -0.049 0.000 1.615 162 V N -2.584 117.259 119.914 -0.117 0.000 2.919 162 V HA 0.902 5.017 4.120 -0.008 0.000 0.316 162 V C -0.199 175.824 176.094 -0.119 0.000 1.077 162 V CA -0.691 61.501 62.300 -0.179 0.000 0.977 162 V CB 1.276 32.839 31.823 -0.433 0.000 1.039 162 V HN 0.765 nan 8.190 nan 0.000 0.441 163 T N 0.408 114.897 114.554 -0.108 0.000 2.855 163 T HA 0.809 5.154 4.350 -0.008 0.000 0.281 163 T C -0.650 173.983 174.700 -0.112 0.000 1.007 163 T CA -0.668 61.379 62.100 -0.088 0.000 1.009 163 T CB 1.463 70.292 68.868 -0.066 0.000 0.983 163 T HN 0.979 nan 8.240 nan 0.000 0.455 164 V N 3.107 122.960 119.914 -0.101 0.000 2.531 164 V HA 0.736 4.852 4.120 -0.008 0.000 0.301 164 V C 0.190 176.209 176.094 -0.124 0.000 1.034 164 V CA -0.755 61.451 62.300 -0.157 0.000 0.865 164 V CB 1.575 33.310 31.823 -0.146 0.000 0.995 164 V HN 1.280 nan 8.190 nan 0.000 0.424 165 S N 2.598 118.193 115.700 -0.176 0.000 2.715 165 S HA 0.827 5.292 4.470 -0.008 0.000 0.307 165 S C -1.598 172.873 174.600 -0.215 0.000 1.119 165 S CA -0.826 57.328 58.200 -0.076 0.000 0.937 165 S CB 1.869 65.063 63.200 -0.011 0.000 1.150 165 S HN 0.524 nan 8.310 nan 0.000 0.521 166 W N 0.580 121.896 121.300 0.026 0.000 2.656 166 W HA 0.542 5.197 4.660 -0.008 0.000 0.327 166 W C -0.297 176.255 176.519 0.055 0.000 1.041 166 W CA -0.226 57.150 57.345 0.053 0.000 1.229 166 W CB 0.890 30.392 29.460 0.070 0.000 1.397 166 W HN 0.826 nan 8.180 nan 0.000 0.479 167 N N 1.780 120.642 118.700 0.269 0.000 2.725 167 N HA -0.235 4.500 4.740 -0.008 0.000 0.251 167 N C 0.173 175.739 175.510 0.094 0.000 1.031 167 N CA 1.578 54.727 53.050 0.165 0.000 0.720 167 N CB -1.719 36.877 38.487 0.181 0.000 0.930 167 N HN 0.516 nan 8.380 nan 0.000 0.543 168 S N -2.774 112.959 115.700 0.054 0.000 3.533 168 S HA -0.149 4.316 4.470 -0.008 0.000 0.347 168 S C 1.445 176.069 174.600 0.041 0.000 1.101 168 S CA 1.842 60.058 58.200 0.026 0.000 1.009 168 S CB -1.546 61.663 63.200 0.015 0.000 0.916 168 S HN 1.658 nan 8.310 nan 0.000 0.496 169 G N -0.473 108.370 108.800 0.071 0.000 2.213 169 G HA2 -0.126 3.829 3.960 -0.008 0.000 0.236 169 G HA3 -0.126 3.829 3.960 -0.008 0.000 0.236 169 G C 0.890 175.836 174.900 0.077 0.000 0.991 169 G CA 0.841 45.983 45.100 0.071 0.000 0.629 169 G HN 1.669 nan 8.290 nan 0.000 0.517 170 A N -0.793 122.075 122.820 0.079 0.000 2.015 170 A HA 0.499 4.814 4.320 -0.008 0.000 0.219 170 A C 1.220 178.857 177.584 0.088 0.000 1.163 170 A CA 1.758 53.837 52.037 0.070 0.000 0.646 170 A CB 0.003 19.039 19.000 0.059 0.000 0.806 170 A HN 1.327 nan 8.150 nan 0.000 0.448 171 L N 0.698 122.001 121.223 0.133 0.000 2.280 171 L HA 0.501 4.836 4.340 -0.008 0.000 0.287 171 L C 0.831 177.772 176.870 0.118 0.000 1.023 171 L CA 0.902 55.822 54.840 0.133 0.000 0.819 171 L CB 1.422 43.602 42.059 0.201 0.000 1.212 171 L HN 0.281 nan 8.230 nan 0.000 0.420 172 T N -0.920 113.672 114.554 0.062 0.000 3.048 172 T HA 0.172 4.517 4.350 -0.008 0.000 0.254 172 T C 0.792 175.496 174.700 0.005 0.000 0.942 172 T CA 0.323 62.451 62.100 0.047 0.000 0.931 172 T CB -0.171 68.723 68.868 0.043 0.000 1.220 172 T HN 0.448 nan 8.240 nan 0.000 0.503 173 S N 0.918 116.616 115.700 -0.003 0.000 2.533 173 S HA 0.445 4.910 4.470 -0.008 0.000 0.282 173 S C 1.593 176.159 174.600 -0.056 0.000 1.304 173 S CA 0.855 59.042 58.200 -0.020 0.000 1.063 173 S CB -0.374 62.819 63.200 -0.011 0.000 0.881 173 S HN 1.433 nan 8.310 nan 0.000 0.493 174 G N 2.912 111.677 108.800 -0.058 0.000 2.159 174 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.256 174 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.256 174 G C 0.076 174.906 174.900 -0.117 0.000 0.977 174 G CA 0.150 45.197 45.100 -0.088 0.000 0.652 174 G HN 0.907 nan 8.290 nan 0.000 0.531 175 V N 1.877 121.734 119.914 -0.095 0.000 2.498 175 V HA 0.521 4.637 4.120 -0.008 0.000 0.279 175 V C 0.387 176.469 176.094 -0.020 0.000 1.048 175 V CA -0.463 61.781 62.300 -0.094 0.000 0.967 175 V CB 1.601 33.410 31.823 -0.022 0.000 0.988 175 V HN 0.407 nan 8.190 nan 0.000 0.473 176 H N 2.853 121.847 119.070 -0.127 0.000 2.744 176 H HA 0.400 4.951 4.556 -0.008 0.000 0.339 176 H C -1.061 174.131 175.328 -0.226 0.000 1.004 176 H CA -0.376 55.538 56.048 -0.224 0.000 1.257 176 H CB 1.927 31.469 29.762 -0.367 0.000 1.552 176 H HN 0.624 nan 8.280 nan 0.000 0.522 177 T N 6.478 120.726 114.554 -0.511 0.000 2.756 177 T HA 0.243 4.589 4.350 -0.008 0.000 0.290 177 T C -0.038 174.439 174.700 -0.372 0.000 0.985 177 T CA -0.395 61.568 62.100 -0.228 0.000 0.955 177 T CB 0.012 68.838 68.868 -0.071 0.000 0.930 177 T HN 0.238 nan 8.240 nan 0.000 0.451 178 F N 4.733 124.696 119.950 0.022 0.000 2.410 178 F HA 0.341 4.863 4.527 -0.007 0.000 0.334 178 F C -1.297 174.538 175.800 0.059 0.000 1.134 178 F CA -2.041 56.012 58.000 0.088 0.000 1.227 178 F CB 0.137 39.234 39.000 0.162 0.000 1.194 178 F HN 0.353 nan 8.300 nan 0.000 0.571 179 P HA 0.094 nan 4.420 nan 0.000 0.267 179 P C -0.888 176.543 177.300 0.218 0.000 1.200 179 P CA -0.344 62.869 63.100 0.187 0.000 0.772 179 P CB 0.357 32.156 31.700 0.166 0.000 0.855 180 A N 2.829 125.763 122.820 0.190 0.000 2.445 180 A HA 0.383 4.698 4.320 -0.008 0.000 0.242 180 A C 0.478 178.193 177.584 0.218 0.000 1.075 180 A CA -0.396 51.778 52.037 0.228 0.000 0.777 180 A CB -0.157 18.986 19.000 0.238 0.000 1.013 180 A HN 0.482 nan 8.150 nan 0.000 0.493 181 V N 0.762 120.785 119.914 0.182 0.000 2.481 181 V HA 0.631 4.746 4.120 -0.008 0.000 0.286 181 V C -0.165 175.978 176.094 0.081 0.000 1.042 181 V CA -0.941 61.430 62.300 0.117 0.000 0.928 181 V CB 1.096 32.954 31.823 0.058 0.000 0.986 181 V HN 0.820 nan 8.190 nan 0.000 0.462 182 L N 4.719 125.935 121.223 -0.012 0.000 2.261 182 L HA 0.486 4.821 4.340 -0.008 0.000 0.289 182 L C 0.322 177.096 176.870 -0.161 0.000 1.059 182 L CA 0.383 55.072 54.840 -0.252 0.000 0.816 182 L CB 0.724 42.584 42.059 -0.331 0.000 1.191 182 L HN 0.897 nan 8.230 nan 0.000 0.431 183 Q N 1.830 121.530 119.800 -0.166 0.000 2.317 183 Q HA 0.199 4.534 4.340 -0.008 0.000 0.229 183 Q C 1.288 177.228 176.000 -0.100 0.000 0.984 183 Q CA 0.359 56.103 55.803 -0.098 0.000 0.911 183 Q CB 0.896 29.590 28.738 -0.073 0.000 1.217 183 Q HN 0.814 nan 8.270 nan 0.000 0.501 184 S N -0.516 115.144 115.700 -0.066 0.000 2.442 184 S HA -0.168 4.297 4.470 -0.008 0.000 0.236 184 S C 1.721 176.280 174.600 -0.067 0.000 1.007 184 S CA 1.237 59.401 58.200 -0.060 0.000 0.965 184 S CB -0.376 62.800 63.200 -0.040 0.000 0.773 184 S HN 0.663 nan 8.310 nan 0.000 0.504 185 S N 0.726 116.384 115.700 -0.069 0.000 2.507 185 S HA 0.277 4.742 4.470 -0.008 0.000 0.235 185 S C 1.726 176.262 174.600 -0.108 0.000 0.988 185 S CA 0.676 58.832 58.200 -0.074 0.000 0.944 185 S CB -1.126 62.039 63.200 -0.058 0.000 0.762 185 S HN 1.604 nan 8.310 nan 0.000 0.526 186 G N 0.350 109.068 108.800 -0.136 0.000 2.143 186 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.249 186 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.249 186 G C -0.148 174.635 174.900 -0.196 0.000 0.981 186 G CA 0.393 45.384 45.100 -0.181 0.000 0.665 186 G HN 0.557 nan 8.290 nan 0.000 0.528 187 L N -0.826 120.294 121.223 -0.172 0.000 2.322 187 L HA 0.734 5.069 4.340 -0.008 0.000 0.269 187 L C 0.395 177.101 176.870 -0.273 0.000 1.012 187 L CA -1.630 53.136 54.840 -0.123 0.000 0.815 187 L CB 1.153 43.184 42.059 -0.047 0.000 1.295 187 L HN 0.071 nan 8.230 nan 0.000 0.438 188 Y N 0.067 120.160 120.300 -0.346 0.000 2.354 188 Y HA 0.530 5.076 4.550 -0.007 0.000 0.322 188 Y C 0.515 176.150 175.900 -0.441 0.000 1.253 188 Y CA -0.116 57.679 58.100 -0.509 0.000 1.272 188 Y CB 1.909 39.803 38.460 -0.943 0.000 1.255 188 Y HN 0.533 nan 8.280 nan 0.000 0.500 189 S N 2.342 118.057 115.700 0.024 0.000 2.537 189 S HA 0.806 5.271 4.470 -0.008 0.000 0.270 189 S C -1.888 172.854 174.600 0.238 0.000 1.142 189 S CA -0.682 57.623 58.200 0.174 0.000 0.870 189 S CB 0.964 64.237 63.200 0.121 0.000 1.112 189 S HN 0.700 nan 8.310 nan 0.000 0.466 190 L N 0.522 121.916 121.223 0.285 0.000 2.491 190 L HA 1.015 5.350 4.340 -0.008 0.000 0.254 190 L C -0.669 176.327 176.870 0.209 0.000 1.048 190 L CA -0.569 54.415 54.840 0.240 0.000 0.855 190 L CB 1.356 43.573 42.059 0.263 0.000 1.466 190 L HN 0.832 nan 8.230 nan 0.000 0.409 191 S N -0.502 115.348 115.700 0.250 0.000 2.570 191 S HA 0.886 5.351 4.470 -0.008 0.000 0.286 191 S C -0.692 174.149 174.600 0.403 0.000 1.099 191 S CA -0.355 58.011 58.200 0.277 0.000 0.913 191 S CB 1.543 64.871 63.200 0.214 0.000 1.085 191 S HN 1.135 nan 8.310 nan 0.000 0.480 192 S N 0.937 116.854 115.700 0.361 0.000 2.521 192 S HA 0.751 5.216 4.470 -0.008 0.000 0.295 192 S C -1.196 173.692 174.600 0.480 0.000 1.098 192 S CA -0.505 57.938 58.200 0.406 0.000 0.999 192 S CB 0.912 64.343 63.200 0.385 0.000 1.034 192 S HN 0.804 nan 8.310 nan 0.000 0.483 193 V N 4.184 124.302 119.914 0.340 0.000 2.823 193 V HA 0.778 4.893 4.120 -0.008 0.000 0.312 193 V C -0.550 175.478 176.094 -0.111 0.000 1.072 193 V CA -0.710 61.688 62.300 0.163 0.000 0.937 193 V CB 1.875 33.834 31.823 0.227 0.000 1.013 193 V HN 0.717 nan 8.190 nan 0.000 0.430 194 V N 3.366 123.055 119.914 -0.374 0.000 2.789 194 V HA 0.789 4.905 4.120 -0.008 0.000 0.311 194 V C -0.134 175.738 176.094 -0.370 0.000 1.073 194 V CA -0.058 61.945 62.300 -0.496 0.000 0.921 194 V CB 2.702 33.946 31.823 -0.965 0.000 1.009 194 V HN 1.097 nan 8.190 nan 0.000 0.426 195 T N 3.977 118.372 114.554 -0.265 0.000 2.795 195 T HA 0.786 5.131 4.350 -0.008 0.000 0.282 195 T C -0.460 174.107 174.700 -0.222 0.000 0.980 195 T CA -0.165 61.810 62.100 -0.208 0.000 1.012 195 T CB 1.211 70.004 68.868 -0.124 0.000 0.936 195 T HN 1.488 nan 8.240 nan 0.000 0.457 196 V N -0.226 119.550 119.914 -0.230 0.000 3.102 196 V HA 0.847 4.963 4.120 -0.008 0.000 0.312 196 V C -3.203 172.834 176.094 -0.095 0.000 1.135 196 V CA -3.386 58.799 62.300 -0.191 0.000 1.022 196 V CB 1.569 33.175 31.823 -0.362 0.000 1.056 196 V HN 0.653 nan 8.190 nan 0.000 0.436 197 P HA 0.210 nan 4.420 nan 0.000 0.271 197 P C 0.885 178.192 177.300 0.011 0.000 1.226 197 P CA 0.404 63.503 63.100 -0.002 0.000 0.765 197 P CB 1.113 32.827 31.700 0.024 0.000 0.835 198 S N 1.763 117.463 115.700 -0.000 0.000 2.474 198 S HA -0.142 4.323 4.470 -0.008 0.000 0.235 198 S C 1.804 176.421 174.600 0.029 0.000 0.997 198 S CA 1.273 59.478 58.200 0.008 0.000 0.949 198 S CB -1.170 62.029 63.200 -0.002 0.000 0.766 198 S HN 0.467 nan 8.310 nan 0.000 0.517 199 S N 2.413 118.130 115.700 0.029 0.000 2.419 199 S HA -0.134 4.331 4.470 -0.008 0.000 0.233 199 S C 1.996 176.627 174.600 0.052 0.000 1.016 199 S CA 1.256 59.476 58.200 0.034 0.000 0.974 199 S CB -1.155 62.060 63.200 0.025 0.000 0.786 199 S HN 0.827 nan 8.310 nan 0.000 0.492 200 S N 1.940 117.688 115.700 0.080 0.000 2.481 200 S HA 0.145 4.610 4.470 -0.008 0.000 0.231 200 S C 1.769 176.454 174.600 0.142 0.000 0.996 200 S CA 0.613 58.884 58.200 0.118 0.000 0.942 200 S CB -0.837 62.483 63.200 0.200 0.000 0.768 200 S HN 0.531 nan 8.310 nan 0.000 0.520 201 L N 1.340 122.645 121.223 0.137 0.000 2.131 201 L HA -0.003 4.333 4.340 -0.008 0.000 0.210 201 L C 2.915 179.849 176.870 0.106 0.000 1.092 201 L CA 1.151 56.084 54.840 0.156 0.000 0.759 201 L CB -1.186 40.933 42.059 0.100 0.000 0.903 201 L HN 0.534 nan 8.230 nan 0.000 0.435 202 G N -1.446 107.395 108.800 0.067 0.000 2.422 202 G HA2 -0.212 3.744 3.960 -0.008 0.000 0.218 202 G HA3 -0.212 3.744 3.960 -0.008 0.000 0.218 202 G C 1.571 176.489 174.900 0.031 0.000 1.146 202 G CA 1.458 46.585 45.100 0.044 0.000 0.769 202 G HN 0.283 nan 8.290 nan 0.000 0.547 203 T N -1.635 112.933 114.554 0.022 0.000 2.964 203 T HA 0.197 4.543 4.350 -0.008 0.000 0.250 203 T C 0.522 175.192 174.700 -0.050 0.000 0.982 203 T CA -0.078 62.019 62.100 -0.006 0.000 0.959 203 T CB 0.417 69.284 68.868 -0.001 0.000 1.141 203 T HN 0.266 nan 8.240 nan 0.000 0.494 204 Q N 2.276 122.023 119.800 -0.088 0.000 2.290 204 Q HA 0.400 4.736 4.340 -0.008 0.000 0.259 204 Q C -0.831 174.908 176.000 -0.435 0.000 0.941 204 Q CA -0.027 55.618 55.803 -0.265 0.000 0.912 204 Q CB 1.019 29.560 28.738 -0.328 0.000 1.244 204 Q HN 0.004 nan 8.270 nan 0.000 0.441 205 T N 4.923 119.265 114.554 -0.354 0.000 2.870 205 T HA 0.240 4.585 4.350 -0.008 0.000 0.300 205 T C -0.996 173.455 174.700 -0.415 0.000 0.989 205 T CA 0.414 62.361 62.100 -0.255 0.000 1.139 205 T CB 0.005 68.805 68.868 -0.113 0.000 0.920 205 T HN 0.374 nan 8.240 nan 0.000 0.537 206 Y N 2.764 123.139 120.300 0.125 0.000 2.331 206 Y HA 0.578 5.123 4.550 -0.008 0.000 0.334 206 Y C 0.145 176.206 175.900 0.268 0.000 0.960 206 Y CA -1.134 57.097 58.100 0.217 0.000 1.130 206 Y CB 1.014 39.594 38.460 0.200 0.000 1.164 206 Y HN 0.465 nan 8.280 nan 0.000 0.458 207 I N 3.946 124.754 120.570 0.396 0.000 2.447 207 I HA 0.339 4.504 4.170 -0.008 0.000 0.287 207 I C -0.654 175.435 176.117 -0.047 0.000 1.023 207 I CA -0.903 60.493 61.300 0.162 0.000 1.083 207 I CB 1.294 39.334 38.000 0.066 0.000 1.245 207 I HN 0.676 nan 8.210 nan 0.000 0.434 208 c N 3.009 121.343 118.600 -0.444 0.000 2.369 208 c HA 0.545 5.111 4.570 -0.008 0.000 0.358 208 c C -0.039 173.773 174.090 -0.463 0.000 1.274 208 c CA -0.822 54.941 56.329 -0.944 0.000 1.935 208 c CB -0.760 40.958 42.510 -1.319 0.000 2.431 208 c HN 0.783 nan 8.230 nan 0.000 0.545 209 N N 2.275 120.735 118.700 -0.401 0.000 2.485 209 N HA 0.533 5.268 4.740 -0.008 0.000 0.243 209 N C -0.928 174.446 175.510 -0.226 0.000 0.987 209 N CA -0.433 52.478 53.050 -0.231 0.000 0.940 209 N CB 1.510 39.909 38.487 -0.146 0.000 1.122 209 N HN 0.641 nan 8.380 nan 0.000 0.509 210 V N 2.409 122.207 119.914 -0.195 0.000 2.398 210 V HA 0.388 4.503 4.120 -0.008 0.000 0.286 210 V C -0.297 175.720 176.094 -0.128 0.000 1.026 210 V CA -0.793 61.400 62.300 -0.177 0.000 0.868 210 V CB 1.122 32.830 31.823 -0.191 0.000 0.982 210 V HN 0.698 nan 8.190 nan 0.000 0.443 211 N N 2.212 120.843 118.700 -0.114 0.000 2.314 211 N HA 0.391 5.127 4.740 -0.008 0.000 0.294 211 N C -1.390 174.086 175.510 -0.056 0.000 1.029 211 N CA -0.546 52.457 53.050 -0.078 0.000 0.845 211 N CB 2.344 40.788 38.487 -0.072 0.000 1.321 211 N HN 0.822 nan 8.380 nan 0.000 0.481 212 H N 1.668 120.648 119.070 -0.149 0.000 2.791 212 H HA 0.262 4.814 4.556 -0.008 0.000 0.272 212 H C 0.484 175.760 175.328 -0.086 0.000 1.188 212 H CA -0.366 55.590 56.048 -0.154 0.000 1.436 212 H CB 0.419 30.073 29.762 -0.181 0.000 1.467 212 H HN 0.437 nan 8.280 nan 0.000 0.500 213 K N 3.206 123.444 120.400 -0.271 0.000 2.147 213 K HA -0.037 4.278 4.320 -0.008 0.000 0.205 213 K C -0.975 175.454 176.600 -0.285 0.000 1.049 213 K CA 1.097 57.253 56.287 -0.218 0.000 0.936 213 K CB -0.563 31.854 32.500 -0.139 0.000 0.722 213 K HN 0.472 nan 8.250 nan 0.000 0.446 214 P HA -0.123 nan 4.420 nan 0.000 0.220 214 P C 1.005 178.172 177.300 -0.222 0.000 1.148 214 P CA 1.341 64.246 63.100 -0.324 0.000 0.803 214 P CB 0.094 31.582 31.700 -0.354 0.000 0.782 215 S N -2.608 112.928 115.700 -0.272 0.000 2.554 215 S HA 0.160 4.626 4.470 -0.008 0.000 0.226 215 S C 0.790 175.386 174.600 -0.006 0.000 0.980 215 S CA -0.111 58.084 58.200 -0.008 0.000 0.939 215 S CB -1.091 62.241 63.200 0.221 0.000 0.832 215 S HN -0.007 nan 8.310 nan 0.000 0.486 216 N N 1.285 119.949 118.700 -0.060 0.000 2.727 216 N HA -0.152 4.583 4.740 -0.008 0.000 0.249 216 N C -1.110 174.393 175.510 -0.012 0.000 1.048 216 N CA 1.126 54.154 53.050 -0.037 0.000 0.714 216 N CB -1.882 36.591 38.487 -0.023 0.000 0.959 216 N HN 0.536 nan 8.380 nan 0.000 0.544 217 T N 1.145 115.702 114.554 0.005 0.000 2.767 217 T HA 0.340 4.685 4.350 -0.008 0.000 0.288 217 T C 0.146 174.837 174.700 -0.015 0.000 0.963 217 T CA -0.457 61.653 62.100 0.016 0.000 1.019 217 T CB 1.545 70.451 68.868 0.064 0.000 0.923 217 T HN 0.234 nan 8.240 nan 0.000 0.468 218 K N 3.137 123.519 120.400 -0.029 0.000 2.545 218 K HA 0.627 4.943 4.320 -0.008 0.000 0.252 218 K C -1.732 174.835 176.600 -0.055 0.000 0.948 218 K CA -0.598 55.662 56.287 -0.046 0.000 0.827 218 K CB 1.175 33.651 32.500 -0.040 0.000 1.128 218 K HN 0.376 nan 8.250 nan 0.000 0.429 219 V N 3.120 122.987 119.914 -0.077 0.000 2.686 219 V HA 0.287 4.402 4.120 -0.008 0.000 0.306 219 V C -1.261 174.772 176.094 -0.101 0.000 1.065 219 V CA -0.953 61.296 62.300 -0.085 0.000 0.894 219 V CB 2.006 33.765 31.823 -0.106 0.000 1.004 219 V HN 0.745 nan 8.190 nan 0.000 0.424 220 D N 3.306 123.657 120.400 -0.082 0.000 2.472 220 D HA 0.370 5.005 4.640 -0.008 0.000 0.234 220 D C -0.246 176.012 176.300 -0.070 0.000 1.088 220 D CA -0.411 53.537 54.000 -0.088 0.000 0.882 220 D CB 1.591 42.356 40.800 -0.058 0.000 1.037 220 D HN 0.335 nan 8.370 nan 0.000 0.520 221 K N 1.611 121.956 120.400 -0.092 0.000 2.248 221 K HA 0.188 4.504 4.320 -0.008 0.000 0.281 221 K C -0.085 176.518 176.600 0.006 0.000 1.054 221 K CA -0.650 55.612 56.287 -0.042 0.000 0.903 221 K CB 0.818 33.288 32.500 -0.049 0.000 1.077 221 K HN 0.047 nan 8.250 nan 0.000 0.474 222 K N 3.245 123.673 120.400 0.046 0.000 2.339 222 K HA 0.198 4.514 4.320 -0.008 0.000 0.286 222 K C -1.083 175.597 176.600 0.134 0.000 1.050 222 K CA -0.512 55.832 56.287 0.096 0.000 0.956 222 K CB 0.667 33.211 32.500 0.073 0.000 0.990 222 K HN 0.301 nan 8.250 nan 0.000 0.475 223 V N 5.467 125.507 119.914 0.209 0.000 2.357 223 V HA 0.238 4.353 4.120 -0.008 0.000 0.284 223 V C -0.512 175.705 176.094 0.205 0.000 1.018 223 V CA -0.661 61.771 62.300 0.220 0.000 0.841 223 V CB 1.160 33.170 31.823 0.311 0.000 0.991 223 V HN 0.857 nan 8.190 nan 0.000 0.437 224 E N 5.294 125.582 120.200 0.147 0.000 2.244 224 E HA 0.545 4.890 4.350 -0.008 0.000 0.266 224 E C -2.545 174.115 176.600 0.099 0.000 0.914 224 E CA -1.980 54.494 56.400 0.123 0.000 0.794 224 E CB 1.498 31.253 29.700 0.093 0.000 1.210 224 E HN 0.397 nan 8.360 nan 0.000 0.414 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.138 63.100 0.064 0.000 0.800 225 P CB 0.000 31.735 31.700 0.059 0.000 0.726