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 1e4w_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGFTFT NYWMHWVKQR PGQGLEWIGE DATA SEQUENCE IPSNGRTNYN EKFKTKATLT VDKSSNTAYM QLTSEDSAVY YcARSPSDYW DATA SEQUENCE GQGTTLTVSS AKTTAPSVYP LAPVCGDTTG SSVTLGcLVK GYFPEPVTLT DATA SEQUENCE WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV TSSTWPSQSI TcNVAHPASS DATA SEQUENCE TKVDKKIEP 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 0.000 175.923 176.000 -0.128 0.000 1.003 1 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 1 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 2 V N 0.237 120.046 119.914 -0.175 0.000 4.181 2 V HA -0.207 3.914 4.120 0.001 0.000 0.409 2 V C -0.877 174.802 176.094 -0.691 0.000 0.653 2 V CA 1.184 63.207 62.300 -0.461 0.000 1.746 2 V CB -1.466 29.914 31.823 -0.738 0.000 2.149 2 V HN 0.663 nan 8.190 nan 0.000 0.486 3 Q N 2.948 122.570 119.800 -0.296 0.000 2.397 3 Q HA 0.820 5.161 4.340 0.001 0.000 0.275 3 Q C -1.179 174.876 176.000 0.092 0.000 1.090 3 Q CA -1.029 54.729 55.803 -0.074 0.000 0.809 3 Q CB 2.958 31.711 28.738 0.025 0.000 1.362 3 Q HN 0.416 nan 8.270 nan 0.000 0.431 4 L N 2.142 123.510 121.223 0.241 0.000 2.342 4 L HA 0.340 4.680 4.340 0.001 0.000 0.276 4 L C -0.846 176.101 176.870 0.129 0.000 0.997 4 L CA 0.050 55.001 54.840 0.185 0.000 0.838 4 L CB 1.711 43.913 42.059 0.238 0.000 1.224 4 L HN 0.572 nan 8.230 nan 0.000 0.416 5 Q N 3.609 123.446 119.800 0.061 0.000 2.340 5 Q HA 0.446 4.787 4.340 0.001 0.000 0.259 5 Q C -1.102 174.922 176.000 0.040 0.000 0.964 5 Q CA -0.385 55.447 55.803 0.049 0.000 0.900 5 Q CB 1.084 29.836 28.738 0.023 0.000 1.228 5 Q HN 0.591 nan 8.270 nan 0.000 0.449 6 Q N 3.612 123.443 119.800 0.051 0.000 2.345 6 Q HA 0.514 4.855 4.340 0.001 0.000 0.268 6 Q C -2.336 173.698 176.000 0.057 0.000 1.054 6 Q CA -2.169 53.672 55.803 0.063 0.000 0.835 6 Q CB 1.805 30.578 28.738 0.059 0.000 1.339 6 Q HN 0.543 nan 8.270 nan 0.000 0.447 7 P HA 0.016 nan 4.420 nan 0.000 0.269 7 P C 0.438 177.762 177.300 0.040 0.000 1.209 7 P CA 0.025 63.155 63.100 0.051 0.000 0.776 7 P CB 0.609 32.344 31.700 0.059 0.000 0.876 8 G N 1.135 109.949 108.800 0.024 0.000 2.408 8 G HA2 0.210 4.171 3.960 0.001 0.000 0.217 8 G HA3 0.210 4.171 3.960 0.001 0.000 0.217 8 G C 0.297 175.205 174.900 0.013 0.000 1.150 8 G CA 0.887 45.994 45.100 0.011 0.000 0.776 8 G HN 0.825 nan 8.290 nan 0.000 0.542 9 A N -1.032 121.800 122.820 0.019 0.000 2.594 9 A HA 0.711 5.031 4.320 0.001 0.000 0.295 9 A C -1.495 176.109 177.584 0.032 0.000 1.071 9 A CA -0.650 51.401 52.037 0.023 0.000 0.685 9 A CB 1.644 20.643 19.000 -0.001 0.000 1.285 9 A HN 0.018 nan 8.150 nan 0.000 0.405 10 E N 1.034 121.262 120.200 0.046 0.000 2.292 10 E HA 0.398 4.748 4.350 0.001 0.000 0.272 10 E C -1.771 174.864 176.600 0.058 0.000 0.881 10 E CA -0.654 55.774 56.400 0.047 0.000 0.754 10 E CB 2.543 32.272 29.700 0.049 0.000 1.201 10 E HN 0.539 nan 8.360 nan 0.000 0.425 11 L N 3.136 124.394 121.223 0.059 0.000 2.333 11 L HA 0.613 4.953 4.340 0.001 0.000 0.280 11 L C -1.360 175.567 176.870 0.094 0.000 1.004 11 L CA -0.624 54.272 54.840 0.093 0.000 0.820 11 L CB 1.366 43.479 42.059 0.090 0.000 1.247 11 L HN 0.306 nan 8.230 nan 0.000 0.416 12 V N 4.486 124.461 119.914 0.102 0.000 3.049 12 V HA 0.482 4.603 4.120 0.001 0.000 0.309 12 V C -0.347 175.795 176.094 0.079 0.000 1.148 12 V CA -1.059 61.286 62.300 0.074 0.000 0.990 12 V CB 2.763 34.614 31.823 0.048 0.000 1.039 12 V HN 0.686 nan 8.190 nan 0.000 0.430 13 K N 2.596 123.029 120.400 0.055 0.000 2.118 13 K HA 0.459 4.780 4.320 0.001 0.000 0.264 13 K C -2.676 173.942 176.600 0.030 0.000 1.000 13 K CA -1.633 54.678 56.287 0.041 0.000 0.929 13 K CB 0.664 33.180 32.500 0.026 0.000 1.021 13 K HN 0.330 nan 8.250 nan 0.000 0.463 14 P HA -0.086 nan 4.420 nan 0.000 0.268 14 P C 0.838 178.143 177.300 0.008 0.000 1.208 14 P CA 0.658 63.768 63.100 0.017 0.000 0.777 14 P CB 0.360 32.066 31.700 0.009 0.000 0.875 15 G N 0.391 109.194 108.800 0.006 0.000 2.328 15 G HA2 -0.264 3.696 3.960 0.001 0.000 0.256 15 G HA3 -0.264 3.696 3.960 0.001 0.000 0.256 15 G C 0.561 175.459 174.900 -0.003 0.000 1.014 15 G CA 0.421 45.521 45.100 -0.001 0.000 0.620 15 G HN 0.897 nan 8.290 nan 0.000 0.530 16 A N -0.149 122.672 122.820 0.000 0.000 2.267 16 A HA 0.845 5.165 4.320 0.001 0.000 0.271 16 A C 0.846 178.422 177.584 -0.014 0.000 1.131 16 A CA 1.120 53.154 52.037 -0.005 0.000 0.818 16 A CB 0.630 19.632 19.000 0.003 0.000 1.118 16 A HN 2.059 nan 8.150 nan 0.000 0.501 17 S N -1.811 113.875 115.700 -0.023 0.000 2.599 17 S HA 0.722 5.192 4.470 0.001 0.000 0.294 17 S C -0.935 173.636 174.600 -0.048 0.000 1.094 17 S CA -0.320 57.856 58.200 -0.041 0.000 0.931 17 S CB 1.400 64.571 63.200 -0.048 0.000 1.093 17 S HN 1.929 nan 8.310 nan 0.000 0.488 18 V N 0.928 120.798 119.914 -0.073 0.000 2.971 18 V HA 0.700 4.821 4.120 0.001 0.000 0.309 18 V C -1.575 174.451 176.094 -0.113 0.000 1.130 18 V CA -0.778 61.477 62.300 -0.076 0.000 0.964 18 V CB 2.252 34.034 31.823 -0.068 0.000 1.029 18 V HN 1.102 nan 8.190 nan 0.000 0.427 19 K N 5.726 126.073 120.400 -0.090 0.000 2.464 19 K HA 0.586 4.907 4.320 0.001 0.000 0.252 19 K C -1.089 175.497 176.600 -0.023 0.000 1.000 19 K CA -0.505 55.726 56.287 -0.093 0.000 0.951 19 K CB 0.898 33.335 32.500 -0.105 0.000 1.183 19 K HN 0.700 nan 8.250 nan 0.000 0.445 20 L N 3.172 124.332 121.223 -0.104 0.000 2.349 20 L HA 0.256 4.597 4.340 0.001 0.000 0.275 20 L C 0.407 177.400 176.870 0.204 0.000 1.115 20 L CA -0.385 54.456 54.840 0.001 0.000 0.820 20 L CB 1.307 43.283 42.059 -0.138 0.000 1.135 20 L HN 0.664 nan 8.230 nan 0.000 0.445 21 S N 1.481 117.356 115.700 0.292 0.000 2.593 21 S HA 0.529 5.000 4.470 0.001 0.000 0.297 21 S C -0.618 174.110 174.600 0.212 0.000 1.112 21 S CA -0.831 57.497 58.200 0.214 0.000 1.043 21 S CB 1.903 65.208 63.200 0.174 0.000 1.054 21 S HN 0.709 nan 8.310 nan 0.000 0.516 22 c N 3.412 122.049 118.600 0.060 0.000 2.654 22 c HA 0.543 5.114 4.570 0.001 0.000 0.315 22 c C -0.383 173.665 174.090 -0.071 0.000 1.054 22 c CA -0.609 55.729 56.329 0.014 0.000 1.419 22 c CB -0.663 41.813 42.510 -0.056 0.000 1.889 22 c HN 1.071 nan 8.230 nan 0.000 0.447 23 K N 4.123 124.478 120.400 -0.075 0.000 2.285 23 K HA 0.630 4.951 4.320 0.001 0.000 0.286 23 K C 0.290 176.816 176.600 -0.123 0.000 1.072 23 K CA 0.034 56.246 56.287 -0.125 0.000 0.913 23 K CB 0.856 33.299 32.500 -0.094 0.000 1.067 23 K HN 0.835 nan 8.250 nan 0.000 0.479 24 A N 2.963 125.639 122.820 -0.241 0.000 2.293 24 A HA 0.548 4.869 4.320 0.001 0.000 0.302 24 A C -0.617 176.788 177.584 -0.298 0.000 1.119 24 A CA -0.398 51.486 52.037 -0.254 0.000 0.823 24 A CB 0.779 19.428 19.000 -0.585 0.000 1.097 24 A HN 0.817 nan 8.150 nan 0.000 0.491 25 S N -0.439 115.171 115.700 -0.149 0.000 2.570 25 S HA 0.666 5.137 4.470 0.001 0.000 0.270 25 S C 0.378 174.989 174.600 0.019 0.000 1.149 25 S CA 0.239 58.366 58.200 -0.121 0.000 0.837 25 S CB 1.027 64.179 63.200 -0.081 0.000 1.124 25 S HN 2.638 nan 8.310 nan 0.000 0.465 26 G N 0.271 109.072 108.800 0.002 0.000 2.179 26 G HA2 -0.059 3.902 3.960 0.001 0.000 0.260 26 G HA3 -0.059 3.902 3.960 0.001 0.000 0.260 26 G C -0.158 174.842 174.900 0.166 0.000 0.977 26 G CA 0.875 46.005 45.100 0.051 0.000 0.641 26 G HN 2.144 nan 8.290 nan 0.000 0.533 27 F N -2.036 117.841 119.950 -0.122 0.000 2.744 27 F HA 0.704 5.232 4.527 0.001 0.000 0.311 27 F C -0.649 175.116 175.800 -0.059 0.000 1.144 27 F CA -1.150 56.798 58.000 -0.086 0.000 0.938 27 F CB 0.546 39.458 39.000 -0.147 0.000 1.292 27 F HN 0.098 nan 8.300 nan 0.000 0.444 28 T N 3.750 118.277 114.554 -0.045 0.000 2.749 28 T HA 0.311 4.662 4.350 0.001 0.000 0.287 28 T C 0.567 175.305 174.700 0.063 0.000 0.970 28 T CA -0.329 61.689 62.100 -0.137 0.000 0.980 28 T CB 0.626 69.507 68.868 0.023 0.000 0.924 28 T HN 0.626 nan 8.240 nan 0.000 0.456 29 F N 1.433 121.192 119.950 -0.317 0.000 2.802 29 F HA 0.147 4.674 4.527 0.001 0.000 0.300 29 F C 1.538 177.427 175.800 0.149 0.000 1.168 29 F CA -0.699 57.288 58.000 -0.020 0.000 1.433 29 F CB -2.394 36.478 39.000 -0.213 0.000 1.115 29 F HN 0.422 nan 8.300 nan 0.000 0.582 30 T N 1.707 116.493 114.554 0.388 0.000 2.620 30 T HA -0.285 4.066 4.350 0.001 0.000 0.267 30 T C 1.275 175.946 174.700 -0.048 0.000 1.044 30 T CA 2.302 64.469 62.100 0.112 0.000 1.161 30 T CB -0.365 68.561 68.868 0.096 0.000 0.862 30 T HN 0.366 nan 8.240 nan 0.000 0.438 31 N N 0.464 119.139 118.700 -0.043 0.000 2.320 31 N HA 0.156 4.897 4.740 0.001 0.000 0.237 31 N C -1.042 174.252 175.510 -0.360 0.000 1.129 31 N CA 0.051 52.965 53.050 -0.227 0.000 0.854 31 N CB 0.232 38.581 38.487 -0.231 0.000 1.083 31 N HN 0.455 nan 8.380 nan 0.000 0.504 32 Y N -0.661 119.620 120.300 -0.031 0.000 2.377 32 Y HA 0.304 4.856 4.550 0.002 0.000 0.339 32 Y C 0.076 175.959 175.900 -0.029 0.000 1.011 32 Y CA -1.104 57.037 58.100 0.069 0.000 1.093 32 Y CB 0.879 39.508 38.460 0.281 0.000 1.201 32 Y HN -0.018 nan 8.280 nan 0.000 0.455 33 W N 4.425 125.840 121.300 0.191 0.000 2.216 33 W HA 0.344 5.005 4.660 0.000 0.000 0.326 33 W C -0.510 176.093 176.519 0.140 0.000 1.319 33 W CA -0.398 56.993 57.345 0.078 0.000 1.213 33 W CB 0.529 30.011 29.460 0.036 0.000 1.171 33 W HN 0.129 nan 8.180 nan 0.000 0.557 34 M N 4.802 124.564 119.600 0.271 0.000 2.072 34 M HA 0.235 4.715 4.480 0.001 0.000 0.331 34 M C -0.375 175.971 176.300 0.077 0.000 1.004 34 M CA -0.772 54.630 55.300 0.170 0.000 0.952 34 M CB 0.371 33.017 32.600 0.078 0.000 1.511 34 M HN 0.441 nan 8.290 nan 0.000 0.422 35 H N 1.058 120.076 119.070 -0.086 0.000 2.544 35 H HA 0.468 5.024 4.556 0.001 0.000 0.342 35 H C -1.195 173.867 175.328 -0.443 0.000 1.185 35 H CA -0.259 55.710 56.048 -0.132 0.000 1.264 35 H CB 1.679 31.418 29.762 -0.039 0.000 1.607 35 H HN 0.604 nan 8.280 nan 0.000 0.550 36 W N 0.927 122.125 121.300 -0.170 0.000 2.883 36 W HA 0.415 5.076 4.660 0.001 0.000 0.335 36 W C -0.806 175.579 176.519 -0.224 0.000 1.083 36 W CA -0.693 56.547 57.345 -0.175 0.000 1.233 36 W CB 1.760 31.118 29.460 -0.170 0.000 1.412 36 W HN 0.313 nan 8.180 nan 0.000 0.490 37 V N 2.721 122.702 119.914 0.112 0.000 2.841 37 V HA 0.654 4.775 4.120 0.001 0.000 0.310 37 V C -1.230 174.973 176.094 0.182 0.000 1.090 37 V CA -1.267 61.090 62.300 0.095 0.000 0.930 37 V CB 1.830 33.711 31.823 0.097 0.000 1.014 37 V HN 0.526 nan 8.190 nan 0.000 0.425 38 K N 4.473 124.918 120.400 0.075 0.000 2.235 38 K HA 0.582 4.903 4.320 0.001 0.000 0.266 38 K C -0.847 175.754 176.600 0.002 0.000 0.980 38 K CA -0.554 55.674 56.287 -0.098 0.000 0.849 38 K CB 1.622 34.073 32.500 -0.083 0.000 1.098 38 K HN 0.933 nan 8.250 nan 0.000 0.445 39 Q N 4.339 124.115 119.800 -0.039 0.000 2.321 39 Q HA 0.354 4.695 4.340 0.001 0.000 0.270 39 Q C -1.331 174.672 176.000 0.006 0.000 1.032 39 Q CA -0.806 55.038 55.803 0.068 0.000 0.784 39 Q CB 1.517 30.374 28.738 0.198 0.000 1.264 39 Q HN 0.570 nan 8.270 nan 0.000 0.448 40 R N 3.715 124.237 120.500 0.037 0.000 2.740 40 R HA 0.334 4.675 4.340 0.001 0.000 0.282 40 R C -1.975 174.358 176.300 0.055 0.000 0.969 40 R CA -1.983 54.140 56.100 0.039 0.000 0.918 40 R CB 1.353 31.681 30.300 0.047 0.000 1.175 40 R HN 0.520 nan 8.270 nan 0.000 0.464 41 P HA -0.236 nan 4.420 nan 0.000 0.221 41 P C 0.778 178.109 177.300 0.051 0.000 1.160 41 P CA 1.670 64.804 63.100 0.056 0.000 0.933 41 P CB 0.165 31.901 31.700 0.059 0.000 0.793 42 G N -2.168 106.662 108.800 0.050 0.000 3.805 42 G HA2 0.124 4.085 3.960 0.001 0.000 0.290 42 G HA3 0.124 4.085 3.960 0.001 0.000 0.290 42 G C -0.067 174.862 174.900 0.047 0.000 1.077 42 G CA -0.198 44.928 45.100 0.045 0.000 0.852 42 G HN 0.138 nan 8.290 nan 0.000 0.531 43 Q N -0.081 119.752 119.800 0.055 0.000 2.359 43 Q HA 0.606 4.947 4.340 0.001 0.000 0.275 43 Q C 0.211 176.251 176.000 0.068 0.000 1.082 43 Q CA -0.988 54.852 55.803 0.063 0.000 0.849 43 Q CB 1.049 29.832 28.738 0.074 0.000 1.377 43 Q HN 0.094 nan 8.270 nan 0.000 0.452 44 G N 0.280 109.124 108.800 0.073 0.000 2.539 44 G HA2 0.456 4.417 3.960 0.001 0.000 0.258 44 G HA3 0.456 4.417 3.960 0.001 0.000 0.258 44 G C -0.214 174.749 174.900 0.104 0.000 1.202 44 G CA -0.688 44.458 45.100 0.076 0.000 0.851 44 G HN 0.420 nan 8.290 nan 0.000 0.556 45 L N 0.648 121.937 121.223 0.110 0.000 2.543 45 L HA 0.061 4.402 4.340 0.001 0.000 0.285 45 L C 0.684 177.666 176.870 0.186 0.000 1.236 45 L CA 0.795 55.725 54.840 0.150 0.000 0.871 45 L CB 0.235 42.391 42.059 0.161 0.000 1.121 45 L HN 0.511 nan 8.230 nan 0.000 0.501 46 E N 1.846 122.171 120.200 0.207 0.000 2.199 46 E HA 0.154 4.504 4.350 0.001 0.000 0.269 46 E C -1.408 175.347 176.600 0.259 0.000 0.899 46 E CA -0.750 55.807 56.400 0.262 0.000 0.772 46 E CB 1.785 31.688 29.700 0.339 0.000 1.155 46 E HN 0.428 nan 8.360 nan 0.000 0.408 47 W N 4.628 125.994 121.300 0.111 0.000 2.322 47 W HA 0.269 4.930 4.660 0.002 0.000 0.307 47 W C -0.005 176.522 176.519 0.013 0.000 1.220 47 W CA -0.138 57.248 57.345 0.068 0.000 1.210 47 W CB 0.412 29.927 29.460 0.091 0.000 1.223 47 W HN 0.633 nan 8.180 nan 0.000 0.511 48 I N 4.603 124.824 120.570 -0.581 0.000 2.429 48 I HA 0.314 4.485 4.170 0.001 0.000 0.247 48 I C 1.457 177.069 176.117 -0.842 0.000 1.099 48 I CA 1.055 61.928 61.300 -0.711 0.000 1.422 48 I CB -0.413 37.201 38.000 -0.643 0.000 1.112 48 I HN 0.596 nan 8.210 nan 0.000 0.430 49 G N 0.704 108.605 108.800 -1.498 0.000 2.327 49 G HA2 0.327 4.288 3.960 0.001 0.000 0.291 49 G HA3 0.327 4.288 3.960 0.001 0.000 0.291 49 G C -1.839 172.459 174.900 -1.003 0.000 1.290 49 G CA -0.562 43.574 45.100 -1.607 0.000 0.857 49 G HN 0.256 nan 8.290 nan 0.000 0.520 50 E N -1.324 118.535 120.200 -0.568 0.000 2.392 50 E HA 0.765 5.115 4.350 0.001 0.000 0.279 50 E C -0.875 175.725 176.600 0.001 0.000 0.964 50 E CA -0.984 55.275 56.400 -0.235 0.000 0.777 50 E CB 2.501 31.970 29.700 -0.386 0.000 1.249 50 E HN 0.856 nan 8.360 nan 0.000 0.449 51 I N 0.393 121.065 120.570 0.170 0.000 4.092 51 I HA 0.512 4.682 4.170 0.001 0.000 0.245 51 I C -2.341 173.790 176.117 0.025 0.000 1.044 51 I CA -2.101 59.285 61.300 0.144 0.000 1.433 51 I CB 2.559 40.571 38.000 0.019 0.000 1.312 51 I HN 0.458 nan 8.210 nan 0.000 0.417 52 P HA 0.154 nan 4.420 nan 0.000 0.332 52 P C 1.125 178.266 177.300 -0.265 0.000 1.067 52 P CA 0.937 63.766 63.100 -0.452 0.000 1.316 52 P CB 0.423 31.578 31.700 -0.909 0.000 1.222 53 S N 1.840 117.389 115.700 -0.252 0.000 2.365 53 S HA -0.204 4.267 4.470 0.001 0.000 0.225 53 S C 1.554 176.079 174.600 -0.126 0.000 1.039 53 S CA 2.156 60.262 58.200 -0.157 0.000 1.033 53 S CB -1.428 61.672 63.200 -0.167 0.000 0.887 53 S HN 0.174 nan 8.310 nan 0.000 0.447 54 N N 0.048 118.655 118.700 -0.154 0.000 2.159 54 N HA 0.262 5.003 4.740 0.001 0.000 0.217 54 N C 1.136 176.597 175.510 -0.082 0.000 1.223 54 N CA 0.524 53.514 53.050 -0.101 0.000 0.896 54 N CB -0.213 38.217 38.487 -0.095 0.000 1.064 54 N HN 0.709 nan 8.380 nan 0.000 0.518 55 G N 0.873 109.607 108.800 -0.110 0.000 2.166 55 G HA2 -0.369 3.592 3.960 0.001 0.000 0.260 55 G HA3 -0.369 3.592 3.960 0.001 0.000 0.260 55 G C -0.080 174.804 174.900 -0.027 0.000 0.986 55 G CA 0.220 45.281 45.100 -0.065 0.000 0.683 55 G HN 0.480 nan 8.290 nan 0.000 0.527 56 R N 0.766 121.245 120.500 -0.035 0.000 2.679 56 R HA 0.450 4.791 4.340 0.001 0.000 0.268 56 R C 0.720 177.103 176.300 0.137 0.000 1.044 56 R CA 1.101 57.239 56.100 0.062 0.000 1.105 56 R CB 0.358 30.725 30.300 0.111 0.000 0.989 56 R HN 0.443 nan 8.270 nan 0.000 0.447 57 T N -0.582 114.060 114.554 0.146 0.000 2.893 57 T HA 0.413 4.764 4.350 0.001 0.000 0.291 57 T C -0.517 174.214 174.700 0.052 0.000 1.028 57 T CA -1.159 60.975 62.100 0.056 0.000 0.995 57 T CB 1.775 70.587 68.868 -0.092 0.000 1.051 57 T HN 0.375 nan 8.240 nan 0.000 0.470 58 N N 1.562 120.218 118.700 -0.073 0.000 2.448 58 N HA 0.368 5.109 4.740 0.001 0.000 0.279 58 N C -1.644 173.785 175.510 -0.133 0.000 1.025 58 N CA -0.399 52.657 53.050 0.010 0.000 0.898 58 N CB 1.639 40.165 38.487 0.064 0.000 1.303 58 N HN 0.614 nan 8.380 nan 0.000 0.495 59 Y N 0.339 120.679 120.300 0.066 0.000 2.457 59 Y HA 0.259 4.810 4.550 0.002 0.000 0.333 59 Y C 0.882 176.871 175.900 0.148 0.000 1.119 59 Y CA -0.985 57.110 58.100 -0.009 0.000 1.143 59 Y CB 1.147 39.618 38.460 0.020 0.000 1.230 59 Y HN 0.400 nan 8.280 nan 0.000 0.469 60 N N 2.240 121.122 118.700 0.303 0.000 2.420 60 N HA -0.012 4.729 4.740 0.001 0.000 0.262 60 N C 0.648 176.370 175.510 0.353 0.000 1.144 60 N CA 0.357 53.665 53.050 0.431 0.000 0.952 60 N CB 0.602 39.396 38.487 0.512 0.000 1.081 60 N HN 0.738 nan 8.380 nan 0.000 0.480 61 E N 2.828 123.178 120.200 0.250 0.000 2.171 61 E HA -0.290 4.061 4.350 0.001 0.000 0.197 61 E C 1.109 177.757 176.600 0.080 0.000 0.997 61 E CA 1.068 57.554 56.400 0.142 0.000 0.810 61 E CB 0.117 29.874 29.700 0.096 0.000 0.738 61 E HN 0.695 nan 8.360 nan 0.000 0.467 62 K N 0.359 120.805 120.400 0.077 0.000 2.152 62 K HA -0.154 4.166 4.320 0.001 0.000 0.206 62 K C 1.223 177.656 176.600 -0.278 0.000 1.048 62 K CA 1.236 57.449 56.287 -0.123 0.000 0.933 62 K CB -0.100 32.297 32.500 -0.172 0.000 0.721 62 K HN 0.017 nan 8.250 nan 0.000 0.447 63 F N 0.597 120.575 119.950 0.048 0.000 2.660 63 F HA 0.243 4.771 4.527 0.001 0.000 0.302 63 F C 1.563 177.323 175.800 -0.066 0.000 1.103 63 F CA -0.153 57.859 58.000 0.020 0.000 1.340 63 F CB 0.354 39.393 39.000 0.064 0.000 1.048 63 F HN -0.092 nan 8.300 nan 0.000 0.551 64 K N 0.171 120.574 120.400 0.004 0.000 2.063 64 K HA -0.163 4.157 4.320 0.001 0.000 0.208 64 K C 2.100 178.590 176.600 -0.183 0.000 1.048 64 K CA 1.989 58.164 56.287 -0.186 0.000 0.928 64 K CB -0.252 32.168 32.500 -0.134 0.000 0.713 64 K HN 0.311 nan 8.250 nan 0.000 0.442 65 T N -1.910 112.583 114.554 -0.102 0.000 3.107 65 T HA 0.085 4.436 4.350 0.001 0.000 0.249 65 T C 1.507 176.171 174.700 -0.059 0.000 1.096 65 T CA 0.410 62.457 62.100 -0.088 0.000 1.012 65 T CB 0.325 69.153 68.868 -0.067 0.000 0.977 65 T HN -0.044 nan 8.240 nan 0.000 0.527 66 K N 1.837 122.226 120.400 -0.019 0.000 2.244 66 K HA 0.543 4.864 4.320 0.001 0.000 0.200 66 K C 0.581 177.194 176.600 0.021 0.000 1.052 66 K CA 0.445 56.750 56.287 0.030 0.000 0.980 66 K CB 0.158 32.730 32.500 0.121 0.000 0.838 66 K HN 0.399 nan 8.250 nan 0.000 0.481 67 A N -0.057 122.781 122.820 0.030 0.000 2.350 67 A HA 0.664 4.985 4.320 0.001 0.000 0.324 67 A C -1.121 176.461 177.584 -0.003 0.000 1.118 67 A CA -0.611 51.423 52.037 -0.004 0.000 0.783 67 A CB 1.512 20.545 19.000 0.056 0.000 1.236 67 A HN 0.144 nan 8.150 nan 0.000 0.457 68 T N 2.850 117.390 114.554 -0.023 0.000 2.847 68 T HA 0.476 4.826 4.350 0.001 0.000 0.291 68 T C -0.887 173.828 174.700 0.026 0.000 0.998 68 T CA -0.284 61.844 62.100 0.046 0.000 0.967 68 T CB 0.568 69.424 68.868 -0.020 0.000 0.954 68 T HN 0.352 nan 8.240 nan 0.000 0.441 69 L N 4.251 125.549 121.223 0.124 0.000 2.312 69 L HA 0.743 5.084 4.340 0.001 0.000 0.281 69 L C 0.911 177.817 176.870 0.061 0.000 1.070 69 L CA 0.051 54.889 54.840 -0.002 0.000 0.805 69 L CB 1.080 43.099 42.059 -0.066 0.000 1.174 69 L HN 0.909 nan 8.230 nan 0.000 0.434 70 T N 0.025 114.638 114.554 0.098 0.000 2.787 70 T HA 0.839 5.190 4.350 0.001 0.000 0.297 70 T C -0.968 173.868 174.700 0.226 0.000 1.221 70 T CA -0.774 61.406 62.100 0.133 0.000 1.006 70 T CB 1.610 70.545 68.868 0.112 0.000 1.328 70 T HN 0.223 nan 8.240 nan 0.000 0.509 71 V N 0.567 120.607 119.914 0.209 0.000 3.007 71 V HA 0.649 4.770 4.120 0.001 0.000 0.311 71 V C -1.576 174.699 176.094 0.302 0.000 1.120 71 V CA -0.670 61.785 62.300 0.257 0.000 0.980 71 V CB 2.196 34.054 31.823 0.058 0.000 1.033 71 V HN 1.128 nan 8.190 nan 0.000 0.429 72 D N 3.167 123.790 120.400 0.371 0.000 2.464 72 D HA 0.339 4.980 4.640 0.001 0.000 0.243 72 D C 0.738 177.191 176.300 0.255 0.000 1.104 72 D CA -0.350 53.820 54.000 0.284 0.000 0.883 72 D CB 1.428 42.423 40.800 0.324 0.000 1.050 72 D HN 0.451 nan 8.370 nan 0.000 0.524 73 K N 0.691 121.241 120.400 0.250 0.000 2.152 73 K HA -0.129 4.191 4.320 0.001 0.000 0.206 73 K C 1.855 178.498 176.600 0.071 0.000 1.048 73 K CA 1.388 57.828 56.287 0.255 0.000 0.933 73 K CB 0.142 32.767 32.500 0.208 0.000 0.721 73 K HN 0.419 nan 8.250 nan 0.000 0.447 74 S N 0.306 116.035 115.700 0.049 0.000 2.447 74 S HA -0.093 4.378 4.470 0.001 0.000 0.233 74 S C 1.727 176.301 174.600 -0.042 0.000 1.006 74 S CA 1.304 59.506 58.200 0.003 0.000 0.957 74 S CB -0.096 63.114 63.200 0.016 0.000 0.773 74 S HN 0.248 nan 8.310 nan 0.000 0.507 75 S N 0.624 116.292 115.700 -0.052 0.000 2.578 75 S HA 0.315 4.785 4.470 0.001 0.000 0.231 75 S C 0.382 174.825 174.600 -0.263 0.000 0.994 75 S CA -0.404 57.732 58.200 -0.107 0.000 0.956 75 S CB -0.794 62.386 63.200 -0.034 0.000 0.870 75 S HN 0.531 nan 8.310 nan 0.000 0.494 76 N N 1.464 119.903 118.700 -0.435 0.000 2.714 76 N HA -0.120 4.621 4.740 0.001 0.000 0.252 76 N C -1.206 173.737 175.510 -0.946 0.000 1.014 76 N CA 1.130 53.529 53.050 -1.085 0.000 0.735 76 N CB -1.021 36.871 38.487 -0.992 0.000 0.924 76 N HN 0.514 nan 8.380 nan 0.000 0.540 77 T N 0.177 114.476 114.554 -0.424 0.000 2.824 77 T HA 0.642 4.993 4.350 0.001 0.000 0.282 77 T C -0.020 174.676 174.700 -0.007 0.000 0.993 77 T CA -0.459 61.501 62.100 -0.233 0.000 0.967 77 T CB 2.131 70.806 68.868 -0.322 0.000 0.960 77 T HN 0.322 nan 8.240 nan 0.000 0.441 78 A N 2.752 125.591 122.820 0.032 0.000 2.312 78 A HA 0.855 5.176 4.320 0.001 0.000 0.328 78 A C -1.510 176.058 177.584 -0.026 0.000 1.158 78 A CA -0.597 51.537 52.037 0.161 0.000 0.821 78 A CB 0.612 19.806 19.000 0.323 0.000 1.170 78 A HN 0.795 nan 8.150 nan 0.000 0.490 79 Y N -0.210 120.268 120.300 0.297 0.000 2.536 79 Y HA 0.666 5.217 4.550 0.001 0.000 0.347 79 Y C -0.045 175.687 175.900 -0.280 0.000 1.000 79 Y CA -0.697 57.455 58.100 0.087 0.000 1.051 79 Y CB 2.413 40.876 38.460 0.006 0.000 1.259 79 Y HN 0.696 nan 8.280 nan 0.000 0.468 80 M N 3.040 122.314 119.600 -0.544 0.000 2.151 80 M HA 0.377 4.858 4.480 0.001 0.000 0.290 80 M C -1.495 174.518 176.300 -0.478 0.000 0.965 80 M CA -0.403 54.400 55.300 -0.828 0.000 0.930 80 M CB 1.550 33.109 32.600 -1.734 0.000 1.560 80 M HN 0.844 nan 8.290 nan 0.000 0.438 81 Q N 4.177 123.805 119.800 -0.286 0.000 2.221 81 Q HA 0.838 5.178 4.340 0.001 0.000 0.242 81 Q C -1.861 174.018 176.000 -0.202 0.000 0.940 81 Q CA -0.595 55.083 55.803 -0.208 0.000 0.896 81 Q CB 1.421 30.075 28.738 -0.140 0.000 1.226 81 Q HN 0.857 nan 8.270 nan 0.000 0.463 82 L N 1.379 122.605 121.223 0.005 0.000 2.643 82 L HA 0.363 4.704 4.340 0.001 0.000 0.257 82 L C -0.772 176.116 176.870 0.030 0.000 0.922 82 L CA -0.723 54.132 54.840 0.024 0.000 0.909 82 L CB 2.264 44.338 42.059 0.026 0.000 1.424 82 L HN 0.848 nan 8.230 nan 0.000 0.422 83 T N -2.942 111.638 114.554 0.044 0.000 2.926 83 T HA 0.351 4.702 4.350 0.001 0.000 0.289 83 T C 1.021 175.757 174.700 0.060 0.000 1.054 83 T CA 0.059 62.183 62.100 0.040 0.000 1.015 83 T CB 1.776 70.663 68.868 0.031 0.000 1.167 83 T HN 0.653 nan 8.240 nan 0.000 0.526 84 S N -0.222 115.508 115.700 0.051 0.000 2.442 84 S HA -0.110 4.361 4.470 0.001 0.000 0.236 84 S C 1.425 176.070 174.600 0.076 0.000 1.007 84 S CA 0.727 58.965 58.200 0.063 0.000 0.965 84 S CB -0.679 62.545 63.200 0.041 0.000 0.773 84 S HN 0.715 nan 8.310 nan 0.000 0.504 85 E N 1.389 121.631 120.200 0.070 0.000 2.338 85 E HA -0.082 4.269 4.350 0.001 0.000 0.197 85 E C 0.816 177.494 176.600 0.130 0.000 1.007 85 E CA 0.760 57.209 56.400 0.082 0.000 0.849 85 E CB -0.267 29.469 29.700 0.059 0.000 0.774 85 E HN 0.667 nan 8.360 nan 0.000 0.506 86 D N 0.261 120.753 120.400 0.154 0.000 2.348 86 D HA 0.003 4.644 4.640 0.001 0.000 0.211 86 D C 0.170 176.640 176.300 0.283 0.000 0.998 86 D CA 0.203 54.350 54.000 0.245 0.000 0.873 86 D CB 0.174 41.092 40.800 0.196 0.000 0.925 86 D HN -0.133 nan 8.370 nan 0.000 0.524 87 S N 0.612 116.427 115.700 0.191 0.000 2.515 87 S HA 0.426 4.897 4.470 0.001 0.000 0.285 87 S C 0.281 174.957 174.600 0.127 0.000 1.265 87 S CA -0.155 58.151 58.200 0.177 0.000 1.079 87 S CB 0.761 64.045 63.200 0.140 0.000 0.877 87 S HN 0.362 nan 8.310 nan 0.000 0.493 88 A N 3.261 126.139 122.820 0.097 0.000 2.452 88 A HA 0.533 4.854 4.320 0.001 0.000 0.294 88 A C -1.370 176.124 177.584 -0.149 0.000 1.010 88 A CA -0.757 51.225 52.037 -0.092 0.000 0.613 88 A CB 0.504 19.287 19.000 -0.363 0.000 1.363 88 A HN 0.512 nan 8.150 nan 0.000 0.463 89 V N 0.999 120.794 119.914 -0.198 0.000 2.432 89 V HA 0.477 4.598 4.120 0.001 0.000 0.275 89 V C -1.138 174.771 176.094 -0.308 0.000 1.043 89 V CA 0.051 62.249 62.300 -0.170 0.000 0.925 89 V CB 0.556 32.300 31.823 -0.132 0.000 0.985 89 V HN 0.642 nan 8.190 nan 0.000 0.466 90 Y N 4.222 124.501 120.300 -0.035 0.000 2.328 90 Y HA 0.583 5.134 4.550 0.001 0.000 0.337 90 Y C -0.327 175.572 175.900 -0.002 0.000 0.966 90 Y CA -0.581 57.572 58.100 0.088 0.000 1.136 90 Y CB 1.308 39.883 38.460 0.191 0.000 1.170 90 Y HN 0.525 nan 8.280 nan 0.000 0.470 91 Y N 2.052 122.476 120.300 0.207 0.000 2.420 91 Y HA 0.532 5.083 4.550 0.001 0.000 0.334 91 Y C 0.465 176.150 175.900 -0.359 0.000 1.094 91 Y CA -1.102 56.993 58.100 -0.010 0.000 1.126 91 Y CB 1.226 39.678 38.460 -0.012 0.000 1.217 91 Y HN 0.731 nan 8.280 nan 0.000 0.462 92 c N 0.758 119.052 118.600 -0.509 0.000 2.401 92 c HA 1.032 5.603 4.570 0.001 0.000 0.356 92 c C -0.158 173.550 174.090 -0.637 0.000 1.192 92 c CA -0.694 55.021 56.329 -1.023 0.000 2.028 92 c CB 0.552 42.237 42.510 -1.375 0.000 2.344 92 c HN 1.061 nan 8.230 nan 0.000 0.525 93 A N 1.611 124.073 122.820 -0.596 0.000 2.608 93 A HA 0.864 5.185 4.320 0.001 0.000 0.292 93 A C -0.772 176.739 177.584 -0.122 0.000 1.066 93 A CA -0.847 50.896 52.037 -0.490 0.000 0.676 93 A CB 1.085 19.364 19.000 -1.202 0.000 1.277 93 A HN 1.282 nan 8.150 nan 0.000 0.413 94 R N -0.175 120.342 120.500 0.029 0.000 2.787 94 R HA 0.884 5.225 4.340 0.001 0.000 0.271 94 R C -0.580 175.858 176.300 0.230 0.000 0.993 94 R CA 0.168 56.394 56.100 0.209 0.000 0.993 94 R CB 1.782 32.158 30.300 0.127 0.000 1.155 94 R HN 1.409 nan 8.270 nan 0.000 0.486 95 S N 1.078 117.037 115.700 0.432 0.000 2.566 95 S HA 0.583 5.053 4.470 0.001 0.000 0.273 95 S C -2.921 171.986 174.600 0.512 0.000 1.157 95 S CA -1.160 57.286 58.200 0.410 0.000 0.938 95 S CB 2.595 65.998 63.200 0.339 0.000 1.087 95 S HN 0.634 nan 8.310 nan 0.000 0.474 96 P HA 0.506 nan 4.420 nan 0.000 0.317 96 P C -0.211 177.255 177.300 0.277 0.000 1.301 96 P CA -0.489 62.768 63.100 0.263 0.000 0.799 96 P CB 0.850 32.653 31.700 0.171 0.000 1.344 97 S N -0.825 114.983 115.700 0.179 0.000 3.550 97 S HA -0.152 4.319 4.470 0.001 0.000 0.372 97 S C -0.420 174.243 174.600 0.105 0.000 0.966 97 S CA 0.353 58.629 58.200 0.126 0.000 1.229 97 S CB -2.271 61.005 63.200 0.127 0.000 0.917 97 S HN 0.430 nan 8.310 nan 0.000 0.496 98 D N 0.952 121.427 120.400 0.125 0.000 2.472 98 D HA 0.395 5.036 4.640 0.001 0.000 0.237 98 D C -0.130 176.300 176.300 0.217 0.000 1.141 98 D CA 0.749 54.847 54.000 0.164 0.000 0.875 98 D CB 0.186 41.093 40.800 0.177 0.000 1.192 98 D HN 0.496 nan 8.370 nan 0.000 0.450 99 Y N 0.631 120.996 120.300 0.108 0.000 2.482 99 Y HA 0.402 4.952 4.550 0.001 0.000 0.334 99 Y C -1.874 174.170 175.900 0.240 0.000 1.091 99 Y CA -1.034 57.136 58.100 0.117 0.000 1.027 99 Y CB 0.964 39.372 38.460 -0.086 0.000 1.306 99 Y HN 0.349 nan 8.280 nan 0.000 0.446 100 W N 3.766 124.807 121.300 -0.432 0.000 2.689 100 W HA 0.713 5.374 4.660 0.001 0.000 0.340 100 W C 0.395 176.844 176.519 -0.116 0.000 1.060 100 W CA -0.979 56.245 57.345 -0.201 0.000 1.218 100 W CB 1.644 30.953 29.460 -0.252 0.000 1.410 100 W HN 0.817 nan 8.180 nan 0.000 0.528 101 G N 0.519 109.449 108.800 0.217 0.000 2.651 101 G HA2 0.116 4.076 3.960 0.001 0.000 0.260 101 G HA3 0.116 4.076 3.960 0.001 0.000 0.260 101 G C 0.243 175.324 174.900 0.302 0.000 1.216 101 G CA -0.391 44.828 45.100 0.200 0.000 0.913 101 G HN 0.584 nan 8.290 nan 0.000 0.535 102 Q N -0.351 119.565 119.800 0.193 0.000 2.403 102 Q HA 0.246 4.587 4.340 0.001 0.000 0.203 102 Q C 1.114 177.132 176.000 0.030 0.000 0.932 102 Q CA 0.535 56.450 55.803 0.188 0.000 0.945 102 Q CB 0.340 29.136 28.738 0.096 0.000 1.045 102 Q HN 1.000 nan 8.270 nan 0.000 0.511 103 G N 0.950 109.646 108.800 -0.173 0.000 2.785 103 G HA2 -0.172 3.789 3.960 0.001 0.000 0.686 103 G HA3 -0.172 3.789 3.960 0.001 0.000 0.686 103 G C -0.587 174.185 174.900 -0.213 0.000 1.155 103 G CA -0.712 44.029 45.100 -0.598 0.000 0.760 103 G HN 0.042 nan 8.290 nan 0.000 0.624 104 T N 2.303 116.804 114.554 -0.088 0.000 2.758 104 T HA 0.618 4.969 4.350 0.001 0.000 0.285 104 T C 0.502 175.238 174.700 0.059 0.000 0.981 104 T CA -0.058 62.064 62.100 0.036 0.000 0.965 104 T CB 1.356 70.304 68.868 0.133 0.000 0.927 104 T HN 0.745 nan 8.240 nan 0.000 0.448 105 T N 4.889 119.464 114.554 0.036 0.000 2.729 105 T HA 0.345 4.696 4.350 0.001 0.000 0.296 105 T C -0.114 174.650 174.700 0.106 0.000 0.928 105 T CA -0.453 61.679 62.100 0.055 0.000 1.045 105 T CB 0.194 69.075 68.868 0.022 0.000 0.902 105 T HN 0.336 nan 8.240 nan 0.000 0.500 106 L N 4.147 125.476 121.223 0.177 0.000 2.282 106 L HA 0.462 4.803 4.340 0.001 0.000 0.288 106 L C -0.322 176.650 176.870 0.171 0.000 1.033 106 L CA -0.364 54.591 54.840 0.191 0.000 0.807 106 L CB 1.268 43.511 42.059 0.306 0.000 1.209 106 L HN 0.608 nan 8.230 nan 0.000 0.423 107 T N 3.987 118.630 114.554 0.147 0.000 2.792 107 T HA 0.289 4.640 4.350 0.001 0.000 0.280 107 T C -0.572 174.234 174.700 0.176 0.000 0.990 107 T CA -0.328 61.876 62.100 0.174 0.000 0.960 107 T CB 1.995 70.978 68.868 0.192 0.000 0.939 107 T HN 0.401 nan 8.240 nan 0.000 0.439 108 V N 3.077 123.089 119.914 0.163 0.000 2.334 108 V HA 0.867 4.988 4.120 0.001 0.000 0.281 108 V C -0.488 175.679 176.094 0.122 0.000 1.016 108 V CA -0.009 62.369 62.300 0.130 0.000 0.832 108 V CB 0.903 32.785 31.823 0.098 0.000 0.999 108 V HN 0.880 nan 8.190 nan 0.000 0.439 109 S N 3.881 119.656 115.700 0.126 0.000 2.570 109 S HA 0.527 4.998 4.470 0.001 0.000 0.270 109 S C 0.414 175.010 174.600 -0.007 0.000 1.149 109 S CA 0.096 58.327 58.200 0.052 0.000 0.837 109 S CB 2.277 65.543 63.200 0.110 0.000 1.124 109 S HN 0.799 nan 8.310 nan 0.000 0.465 110 S N 1.316 116.960 115.700 -0.094 0.000 2.556 110 S HA 0.404 4.875 4.470 0.001 0.000 0.216 110 S C 0.775 175.257 174.600 -0.197 0.000 0.970 110 S CA 0.212 58.352 58.200 -0.101 0.000 0.912 110 S CB -0.058 63.089 63.200 -0.088 0.000 0.790 110 S HN 0.943 nan 8.310 nan 0.000 0.504 111 A N 2.045 124.604 122.820 -0.436 0.000 2.466 111 A HA 0.317 4.638 4.320 0.001 0.000 0.238 111 A C 0.376 177.716 177.584 -0.407 0.000 1.074 111 A CA 0.172 51.814 52.037 -0.658 0.000 0.774 111 A CB 0.285 18.443 19.000 -1.403 0.000 1.015 111 A HN 0.324 nan 8.150 nan 0.000 0.498 112 K N 0.343 120.632 120.400 -0.186 0.000 2.095 112 K HA 0.373 4.693 4.320 0.001 0.000 0.252 112 K C -0.164 176.573 176.600 0.227 0.000 0.977 112 K CA -0.395 55.915 56.287 0.040 0.000 0.900 112 K CB 1.122 33.638 32.500 0.027 0.000 1.060 112 K HN 0.701 nan 8.250 nan 0.000 0.449 113 T N 2.133 116.860 114.554 0.288 0.000 2.871 113 T HA 0.044 4.395 4.350 0.001 0.000 0.296 113 T C -0.353 174.517 174.700 0.284 0.000 0.998 113 T CA 0.491 62.798 62.100 0.344 0.000 1.162 113 T CB 0.143 69.140 68.868 0.216 0.000 0.947 113 T HN 0.433 nan 8.240 nan 0.000 0.536 114 T N 2.729 117.490 114.554 0.345 0.000 2.991 114 T HA 0.594 4.945 4.350 0.001 0.000 0.303 114 T C -0.122 174.695 174.700 0.195 0.000 1.015 114 T CA -0.722 61.512 62.100 0.222 0.000 1.007 114 T CB 1.522 70.492 68.868 0.170 0.000 1.034 114 T HN 0.722 nan 8.240 nan 0.000 0.446 115 A N 4.880 127.786 122.820 0.143 0.000 2.388 115 A HA 0.697 5.018 4.320 0.001 0.000 0.257 115 A C -2.175 175.403 177.584 -0.010 0.000 1.095 115 A CA -1.255 50.833 52.037 0.085 0.000 0.791 115 A CB -0.235 18.819 19.000 0.091 0.000 1.029 115 A HN 0.534 nan 8.150 nan 0.000 0.489 116 P HA 0.219 nan 4.420 nan 0.000 0.274 116 P C -0.437 176.794 177.300 -0.116 0.000 1.237 116 P CA -0.229 62.828 63.100 -0.072 0.000 0.793 116 P CB 0.874 32.472 31.700 -0.171 0.000 0.977 117 S N 0.249 115.850 115.700 -0.164 0.000 2.480 117 S HA 0.372 4.843 4.470 0.001 0.000 0.286 117 S C -0.114 174.147 174.600 -0.565 0.000 1.180 117 S CA -0.544 57.442 58.200 -0.357 0.000 1.075 117 S CB 0.512 63.470 63.200 -0.403 0.000 0.996 117 S HN 0.179 nan 8.310 nan 0.000 0.487 118 V N 4.733 124.325 119.914 -0.536 0.000 2.409 118 V HA 0.460 4.580 4.120 0.001 0.000 0.291 118 V C -1.432 174.435 176.094 -0.378 0.000 1.020 118 V CA -0.658 61.396 62.300 -0.409 0.000 0.848 118 V CB 0.722 32.413 31.823 -0.220 0.000 0.990 118 V HN 0.777 nan 8.190 nan 0.000 0.430 119 Y N 5.744 126.050 120.300 0.010 0.000 2.376 119 Y HA 0.556 5.107 4.550 0.001 0.000 0.340 119 Y C -2.281 173.642 175.900 0.038 0.000 0.965 119 Y CA -3.354 54.761 58.100 0.025 0.000 1.078 119 Y CB 1.997 40.476 38.460 0.032 0.000 1.193 119 Y HN 0.420 nan 8.280 nan 0.000 0.452 120 P HA 0.154 nan 4.420 nan 0.000 0.276 120 P C -0.942 176.452 177.300 0.157 0.000 1.230 120 P CA -0.206 62.995 63.100 0.169 0.000 0.776 120 P CB 1.403 33.197 31.700 0.157 0.000 0.888 121 L N 3.084 124.392 121.223 0.143 0.000 2.337 121 L HA 0.508 4.849 4.340 0.001 0.000 0.269 121 L C 0.483 177.378 176.870 0.042 0.000 1.018 121 L CA -0.760 54.137 54.840 0.094 0.000 0.876 121 L CB 0.382 42.501 42.059 0.099 0.000 1.236 121 L HN 0.415 nan 8.230 nan 0.000 0.436 122 A N 4.700 127.552 122.820 0.054 0.000 2.295 122 A HA 0.907 5.228 4.320 0.001 0.000 0.318 122 A C -2.180 175.426 177.584 0.038 0.000 1.134 122 A CA -1.148 50.913 52.037 0.040 0.000 0.827 122 A CB -0.043 19.062 19.000 0.176 0.000 1.136 122 A HN 0.529 nan 8.150 nan 0.000 0.493 123 P HA 0.230 nan 4.420 nan 0.000 0.269 123 P C -0.490 176.854 177.300 0.074 0.000 1.217 123 P CA -0.356 62.770 63.100 0.043 0.000 0.783 123 P CB 0.221 31.962 31.700 0.067 0.000 0.898 124 V N 1.776 121.720 119.914 0.050 0.000 2.599 124 V HA -0.047 4.074 4.120 0.001 0.000 0.300 124 V C 0.837 176.967 176.094 0.059 0.000 1.034 124 V CA -0.254 62.073 62.300 0.046 0.000 1.115 124 V CB -0.801 31.040 31.823 0.030 0.000 0.934 124 V HN 0.781 nan 8.190 nan 0.000 0.485 125 C N 3.706 123.040 119.300 0.056 0.000 2.656 125 C HA 0.829 5.290 4.460 0.001 0.000 0.391 125 C C 1.414 176.428 174.990 0.041 0.000 1.300 125 C CA 0.373 59.424 59.018 0.056 0.000 2.302 125 C CB -0.162 27.607 27.740 0.048 0.000 2.655 125 C HN 1.294 nan 8.230 nan 0.000 0.656 126 G N 1.479 110.301 108.800 0.038 0.000 3.154 126 G HA2 0.333 4.294 3.960 0.001 0.000 0.114 126 G HA3 0.333 4.294 3.960 0.001 0.000 0.114 126 G C -0.902 174.016 174.900 0.029 0.000 2.421 126 G CA 0.606 45.722 45.100 0.028 0.000 1.271 126 G HN 1.429 nan 8.290 nan 0.000 0.371 127 D N -0.726 119.696 120.400 0.036 0.000 2.367 127 D HA 0.422 5.063 4.640 0.001 0.000 0.176 127 D C -0.853 175.471 176.300 0.041 0.000 0.959 127 D CA 0.005 54.027 54.000 0.037 0.000 0.952 127 D CB -0.091 40.724 40.800 0.025 0.000 4.022 127 D HN 0.453 nan 8.370 nan 0.000 0.476 128 T N 0.684 115.270 114.554 0.054 0.000 2.771 128 T HA 0.543 4.894 4.350 0.001 0.000 0.281 128 T C 1.190 175.917 174.700 0.044 0.000 0.982 128 T CA -0.413 61.718 62.100 0.051 0.000 0.978 128 T CB 1.533 70.438 68.868 0.062 0.000 0.930 128 T HN 0.612 nan 8.240 nan 0.000 0.447 129 T N -0.377 114.197 114.554 0.032 0.000 3.107 129 T HA 0.290 4.641 4.350 0.001 0.000 0.249 129 T C 1.182 175.897 174.700 0.024 0.000 1.096 129 T CA -0.292 61.823 62.100 0.025 0.000 1.012 129 T CB -0.074 68.806 68.868 0.019 0.000 0.977 129 T HN 0.692 nan 8.240 nan 0.000 0.527 130 G N 1.199 110.016 108.800 0.027 0.000 2.616 130 G HA2 0.395 4.356 3.960 0.001 0.000 0.268 130 G HA3 0.395 4.356 3.960 0.001 0.000 0.268 130 G C 0.910 175.824 174.900 0.025 0.000 1.213 130 G CA -0.112 45.002 45.100 0.022 0.000 0.926 130 G HN 0.324 nan 8.290 nan 0.000 0.523 131 S N -1.259 114.452 115.700 0.019 0.000 2.496 131 S HA 0.203 4.674 4.470 0.001 0.000 0.224 131 S C 0.991 175.604 174.600 0.022 0.000 0.996 131 S CA 0.210 58.422 58.200 0.019 0.000 0.927 131 S CB 0.154 63.361 63.200 0.013 0.000 0.774 131 S HN 0.343 nan 8.310 nan 0.000 0.524 132 S N 0.122 115.833 115.700 0.018 0.000 2.599 132 S HA 0.745 5.215 4.470 0.001 0.000 0.294 132 S C -1.202 173.405 174.600 0.013 0.000 1.094 132 S CA -0.651 57.556 58.200 0.011 0.000 0.931 132 S CB 2.209 65.406 63.200 -0.005 0.000 1.093 132 S HN 0.251 nan 8.310 nan 0.000 0.488 133 V N 1.820 121.731 119.914 -0.005 0.000 2.789 133 V HA 0.717 4.838 4.120 0.001 0.000 0.311 133 V C -0.957 175.067 176.094 -0.117 0.000 1.073 133 V CA -0.136 62.148 62.300 -0.026 0.000 0.921 133 V CB 2.171 34.022 31.823 0.046 0.000 1.009 133 V HN 0.900 nan 8.190 nan 0.000 0.426 134 T N 7.598 122.077 114.554 -0.125 0.000 2.794 134 T HA 0.714 5.065 4.350 0.001 0.000 0.280 134 T C -0.924 173.635 174.700 -0.235 0.000 0.987 134 T CA -0.282 61.722 62.100 -0.161 0.000 0.993 134 T CB 1.198 70.022 68.868 -0.074 0.000 0.939 134 T HN 0.415 nan 8.240 nan 0.000 0.449 135 L N 1.885 122.914 121.223 -0.324 0.000 2.279 135 L HA 0.952 5.293 4.340 0.001 0.000 0.262 135 L C 0.621 177.399 176.870 -0.152 0.000 1.019 135 L CA -0.381 54.255 54.840 -0.339 0.000 0.823 135 L CB 1.827 43.547 42.059 -0.566 0.000 1.358 135 L HN 0.865 nan 8.230 nan 0.000 0.432 136 G N -1.134 107.694 108.800 0.048 0.000 2.788 136 G HA2 0.584 4.544 3.960 0.001 0.000 0.293 136 G HA3 0.584 4.544 3.960 0.001 0.000 0.293 136 G C -2.028 173.125 174.900 0.420 0.000 1.392 136 G CA -0.411 44.856 45.100 0.278 0.000 0.810 136 G HN 0.663 nan 8.290 nan 0.000 0.508 137 c N 0.047 118.865 118.600 0.362 0.000 2.642 137 c HA 0.704 5.275 4.570 0.001 0.000 0.344 137 c C -1.359 172.813 174.090 0.136 0.000 1.110 137 c CA -0.699 55.736 56.329 0.177 0.000 1.298 137 c CB 0.246 42.722 42.510 -0.057 0.000 1.827 137 c HN 0.868 nan 8.230 nan 0.000 0.467 138 L N 7.067 128.366 121.223 0.128 0.000 2.305 138 L HA 0.800 5.140 4.340 0.001 0.000 0.284 138 L C -0.825 176.078 176.870 0.055 0.000 1.013 138 L CA -0.001 54.920 54.840 0.136 0.000 0.819 138 L CB 1.696 43.885 42.059 0.217 0.000 1.227 138 L HN 0.515 nan 8.230 nan 0.000 0.417 139 V N 5.370 125.313 119.914 0.049 0.000 2.313 139 V HA 0.494 4.615 4.120 0.001 0.000 0.278 139 V C -0.096 176.070 176.094 0.120 0.000 1.017 139 V CA -0.642 61.657 62.300 -0.002 0.000 0.823 139 V CB 1.001 32.802 31.823 -0.036 0.000 1.010 139 V HN 0.770 nan 8.190 nan 0.000 0.443 140 K N 3.060 123.492 120.400 0.053 0.000 2.259 140 K HA 0.684 5.004 4.320 0.001 0.000 0.252 140 K C 0.599 177.267 176.600 0.113 0.000 0.936 140 K CA 0.177 56.533 56.287 0.115 0.000 0.810 140 K CB 1.744 34.320 32.500 0.127 0.000 1.143 140 K HN 0.928 nan 8.250 nan 0.000 0.427 141 G N 3.066 111.920 108.800 0.091 0.000 2.324 141 G HA2 -0.256 3.705 3.960 0.001 0.000 0.292 141 G HA3 -0.256 3.705 3.960 0.001 0.000 0.292 141 G C -0.862 174.096 174.900 0.097 0.000 1.079 141 G CA 0.854 45.984 45.100 0.049 0.000 1.026 141 G HN 0.589 nan 8.290 nan 0.000 0.506 142 Y N -2.009 118.308 120.300 0.028 0.000 2.587 142 Y HA 0.901 5.451 4.550 0.001 0.000 0.337 142 Y C -0.482 175.554 175.900 0.228 0.000 1.065 142 Y CA -3.212 54.857 58.100 -0.051 0.000 1.126 142 Y CB 1.561 39.785 38.460 -0.392 0.000 1.279 142 Y HN 0.534 nan 8.280 nan 0.000 0.489 143 F N 2.504 122.579 119.950 0.210 0.000 2.669 143 F HA 0.588 5.116 4.527 0.001 0.000 0.315 143 F C -3.031 173.024 175.800 0.424 0.000 1.109 143 F CA -1.925 56.262 58.000 0.311 0.000 1.028 143 F CB 2.121 41.228 39.000 0.178 0.000 1.287 143 F HN 0.447 nan 8.300 nan 0.000 0.452 144 P HA 0.246 nan 4.420 nan 0.000 0.317 144 P C -0.956 176.244 177.300 -0.166 0.000 1.307 144 P CA -0.215 62.336 63.100 -0.914 0.000 0.749 144 P CB 0.971 32.138 31.700 -0.889 0.000 1.377 145 E N 0.055 120.036 120.200 -0.364 0.000 2.374 145 E HA 0.244 4.595 4.350 0.001 0.000 0.260 145 E C -1.695 174.845 176.600 -0.099 0.000 1.101 145 E CA -0.886 55.408 56.400 -0.176 0.000 0.907 145 E CB -0.128 29.331 29.700 -0.402 0.000 1.014 145 E HN 0.449 nan 8.360 nan 0.000 0.427 146 P HA 0.424 nan 4.420 nan 0.000 0.319 146 P C -0.992 176.317 177.300 0.014 0.000 1.291 146 P CA -0.616 62.481 63.100 -0.005 0.000 0.817 146 P CB 1.291 32.963 31.700 -0.048 0.000 1.349 147 V N -1.183 118.670 119.914 -0.100 0.000 2.914 147 V HA 0.489 4.610 4.120 0.001 0.000 0.314 147 V C -0.425 175.585 176.094 -0.139 0.000 1.084 147 V CA -0.328 61.848 62.300 -0.207 0.000 0.963 147 V CB 2.307 33.755 31.823 -0.625 0.000 1.025 147 V HN 0.625 nan 8.190 nan 0.000 0.432 148 T N 5.111 119.589 114.554 -0.126 0.000 2.807 148 T HA 0.602 4.953 4.350 0.001 0.000 0.279 148 T C -0.891 173.731 174.700 -0.130 0.000 0.993 148 T CA -0.178 61.861 62.100 -0.101 0.000 0.970 148 T CB 1.131 69.951 68.868 -0.080 0.000 0.950 148 T HN 0.521 nan 8.240 nan 0.000 0.441 149 L N 4.116 125.262 121.223 -0.128 0.000 2.362 149 L HA 0.808 5.148 4.340 0.001 0.000 0.275 149 L C -0.272 176.485 176.870 -0.188 0.000 0.998 149 L CA -0.271 54.454 54.840 -0.192 0.000 0.820 149 L CB 1.631 43.573 42.059 -0.195 0.000 1.270 149 L HN 0.837 nan 8.230 nan 0.000 0.415 150 T N -0.795 113.603 114.554 -0.260 0.000 2.865 150 T HA 0.571 4.922 4.350 0.001 0.000 0.294 150 T C -1.391 173.127 174.700 -0.303 0.000 1.119 150 T CA -0.662 61.341 62.100 -0.163 0.000 1.007 150 T CB 1.208 70.039 68.868 -0.061 0.000 1.225 150 T HN 0.527 nan 8.240 nan 0.000 0.515 151 W N 0.608 121.895 121.300 -0.020 0.000 2.587 151 W HA 0.569 5.230 4.660 0.001 0.000 0.324 151 W C 0.428 176.943 176.519 -0.007 0.000 1.040 151 W CA -0.355 56.981 57.345 -0.015 0.000 1.222 151 W CB 0.711 30.157 29.460 -0.023 0.000 1.381 151 W HN 0.974 nan 8.180 nan 0.000 0.483 152 N N 2.685 121.524 118.700 0.231 0.000 2.714 152 N HA -0.271 4.470 4.740 0.001 0.000 0.252 152 N C 0.088 175.648 175.510 0.083 0.000 1.014 152 N CA 0.847 53.982 53.050 0.142 0.000 0.735 152 N CB -0.789 37.784 38.487 0.142 0.000 0.924 152 N HN 0.561 nan 8.380 nan 0.000 0.540 153 S N -2.503 113.225 115.700 0.046 0.000 3.561 153 S HA -0.207 4.264 4.470 0.001 0.000 0.318 153 S C 1.386 176.000 174.600 0.022 0.000 1.181 153 S CA 1.584 59.794 58.200 0.018 0.000 0.916 153 S CB -1.608 61.602 63.200 0.016 0.000 0.966 153 S HN 1.272 nan 8.310 nan 0.000 0.550 154 G N -0.672 108.153 108.800 0.043 0.000 2.195 154 G HA2 -0.337 3.624 3.960 0.001 0.000 0.246 154 G HA3 -0.337 3.624 3.960 0.001 0.000 0.246 154 G C 0.793 175.723 174.900 0.050 0.000 0.984 154 G CA 0.647 45.772 45.100 0.042 0.000 0.633 154 G HN 0.970 nan 8.290 nan 0.000 0.525 155 S N -0.773 114.960 115.700 0.055 0.000 2.453 155 S HA 0.192 4.663 4.470 0.001 0.000 0.231 155 S C 0.748 175.379 174.600 0.051 0.000 1.005 155 S CA 1.111 59.339 58.200 0.047 0.000 0.949 155 S CB 0.178 63.406 63.200 0.046 0.000 0.774 155 S HN 0.732 nan 8.310 nan 0.000 0.510 156 L N 1.590 122.862 121.223 0.081 0.000 2.295 156 L HA 0.618 4.959 4.340 0.001 0.000 0.281 156 L C -0.305 176.608 176.870 0.071 0.000 1.018 156 L CA -0.079 54.800 54.840 0.065 0.000 0.841 156 L CB 1.050 43.162 42.059 0.087 0.000 1.218 156 L HN -0.062 nan 8.230 nan 0.000 0.424 157 S N 2.824 118.534 115.700 0.017 0.000 2.709 157 S HA 0.839 5.310 4.470 0.001 0.000 0.302 157 S C -0.731 173.838 174.600 -0.052 0.000 1.127 157 S CA 0.112 58.313 58.200 0.002 0.000 0.905 157 S CB 1.282 64.484 63.200 0.003 0.000 1.151 157 S HN 1.220 nan 8.310 nan 0.000 0.510 158 S N 0.298 115.945 115.700 -0.088 0.000 3.080 158 S HA 0.163 4.633 4.470 0.001 0.000 0.790 158 S C 0.597 175.112 174.600 -0.142 0.000 0.736 158 S CA 1.134 59.272 58.200 -0.103 0.000 1.493 158 S CB -1.559 61.600 63.200 -0.067 0.000 1.047 158 S HN 2.707 nan 8.310 nan 0.000 0.709 159 G N 1.898 110.590 108.800 -0.180 0.000 2.157 159 G HA2 -0.195 3.766 3.960 0.001 0.000 0.248 159 G HA3 -0.195 3.766 3.960 0.001 0.000 0.248 159 G C 0.199 174.924 174.900 -0.291 0.000 0.979 159 G CA 0.115 45.094 45.100 -0.201 0.000 0.650 159 G HN 1.699 nan 8.290 nan 0.000 0.529 160 V N 0.866 120.584 119.914 -0.326 0.000 2.427 160 V HA 0.660 4.781 4.120 0.001 0.000 0.286 160 V C -0.018 175.819 176.094 -0.427 0.000 1.034 160 V CA -0.645 61.485 62.300 -0.283 0.000 0.893 160 V CB 1.520 33.280 31.823 -0.105 0.000 0.982 160 V HN 0.396 nan 8.190 nan 0.000 0.452 161 H N 1.400 120.426 119.070 -0.073 0.000 2.609 161 H HA 0.568 5.125 4.556 0.001 0.000 0.344 161 H C -0.370 174.801 175.328 -0.262 0.000 1.040 161 H CA -0.347 55.555 56.048 -0.243 0.000 1.216 161 H CB 1.749 31.260 29.762 -0.419 0.000 1.529 161 H HN 0.598 nan 8.280 nan 0.000 0.519 162 T N 4.332 118.781 114.554 -0.176 0.000 2.786 162 T HA 0.302 4.653 4.350 0.001 0.000 0.283 162 T C -0.393 174.186 174.700 -0.203 0.000 0.992 162 T CA -0.644 61.420 62.100 -0.061 0.000 0.954 162 T CB 0.204 69.094 68.868 0.036 0.000 0.934 162 T HN 0.227 nan 8.240 nan 0.000 0.440 163 F N 3.307 123.328 119.950 0.119 0.000 2.382 163 F HA 0.416 4.944 4.527 0.001 0.000 0.331 163 F C -1.701 174.152 175.800 0.088 0.000 1.121 163 F CA -2.330 55.727 58.000 0.095 0.000 1.183 163 F CB 0.109 39.160 39.000 0.085 0.000 1.207 163 F HN 0.326 nan 8.300 nan 0.000 0.555 164 P HA 0.154 nan 4.420 nan 0.000 0.268 164 P C -0.915 176.504 177.300 0.197 0.000 1.205 164 P CA -0.225 62.975 63.100 0.167 0.000 0.771 164 P CB 0.519 32.301 31.700 0.138 0.000 0.858 165 A N 2.793 125.722 122.820 0.183 0.000 2.483 165 A HA 0.350 4.671 4.320 0.001 0.000 0.238 165 A C -0.058 177.665 177.584 0.231 0.000 1.070 165 A CA 0.138 52.313 52.037 0.229 0.000 0.770 165 A CB 0.093 19.232 19.000 0.232 0.000 1.008 165 A HN 0.423 nan 8.150 nan 0.000 0.497 166 V N 2.159 122.206 119.914 0.223 0.000 2.962 166 V HA 0.308 4.429 4.120 0.001 0.000 0.313 166 V C -0.513 175.625 176.094 0.073 0.000 1.099 166 V CA -0.614 61.779 62.300 0.155 0.000 0.971 166 V CB 1.984 33.866 31.823 0.099 0.000 1.028 166 V HN 0.818 nan 8.190 nan 0.000 0.430 167 L N 5.341 126.534 121.223 -0.050 0.000 2.583 167 L HA 0.290 4.631 4.340 0.001 0.000 0.239 167 L C 0.729 177.479 176.870 -0.200 0.000 1.347 167 L CA -0.001 54.668 54.840 -0.284 0.000 1.246 167 L CB -0.096 41.789 42.059 -0.289 0.000 1.496 167 L HN 0.750 nan 8.230 nan 0.000 0.413 168 Q N 1.730 121.444 119.800 -0.143 0.000 2.283 168 Q HA 0.222 4.563 4.340 0.001 0.000 0.269 168 Q C 0.484 176.410 176.000 -0.124 0.000 1.187 168 Q CA 0.951 56.694 55.803 -0.099 0.000 0.922 168 Q CB -0.012 28.695 28.738 -0.051 0.000 1.323 168 Q HN 0.735 nan 8.270 nan 0.000 0.432 169 S N 2.964 118.595 115.700 -0.114 0.000 4.086 169 S HA -0.239 4.232 4.470 0.001 0.000 0.627 169 S C 0.276 174.779 174.600 -0.162 0.000 1.963 169 S CA 0.847 58.980 58.200 -0.113 0.000 4.120 169 S CB -1.929 61.215 63.200 -0.094 0.000 0.214 169 S HN 0.850 nan 8.310 nan 0.000 0.593 170 D N 2.855 123.144 120.400 -0.184 0.000 2.368 170 D HA 0.432 5.073 4.640 0.001 0.000 0.218 170 D C 0.737 176.852 176.300 -0.308 0.000 1.112 170 D CA 0.013 53.862 54.000 -0.253 0.000 0.834 170 D CB -0.394 40.247 40.800 -0.266 0.000 0.953 170 D HN 0.666 nan 8.370 nan 0.000 0.505 171 L N -0.469 120.592 121.223 -0.270 0.000 2.279 171 L HA 0.487 4.828 4.340 0.001 0.000 0.262 171 L C -0.730 175.885 176.870 -0.424 0.000 1.019 171 L CA -1.420 53.276 54.840 -0.240 0.000 0.823 171 L CB 1.343 43.338 42.059 -0.106 0.000 1.358 171 L HN -0.202 nan 8.230 nan 0.000 0.432 172 Y N -0.778 119.308 120.300 -0.357 0.000 2.453 172 Y HA 0.586 5.137 4.550 0.001 0.000 0.326 172 Y C 0.162 175.786 175.900 -0.460 0.000 1.186 172 Y CA -0.391 57.394 58.100 -0.525 0.000 1.200 172 Y CB 2.158 40.008 38.460 -1.016 0.000 1.247 172 Y HN 0.374 nan 8.280 nan 0.000 0.482 173 T N 3.748 118.311 114.554 0.016 0.000 2.933 173 T HA 0.642 4.993 4.350 0.001 0.000 0.305 173 T C -1.544 173.304 174.700 0.247 0.000 1.092 173 T CA -0.673 61.523 62.100 0.159 0.000 1.008 173 T CB 1.337 70.263 68.868 0.097 0.000 1.102 173 T HN 0.485 nan 8.240 nan 0.000 0.469 174 L N 0.249 121.646 121.223 0.291 0.000 2.397 174 L HA 1.057 5.398 4.340 0.001 0.000 0.251 174 L C -0.643 176.346 176.870 0.199 0.000 1.064 174 L CA -0.937 54.051 54.840 0.247 0.000 0.859 174 L CB 1.568 43.786 42.059 0.266 0.000 1.468 174 L HN 0.714 nan 8.230 nan 0.000 0.411 175 S N -0.744 115.101 115.700 0.242 0.000 2.607 175 S HA 0.898 5.369 4.470 0.001 0.000 0.273 175 S C -0.880 173.966 174.600 0.410 0.000 1.148 175 S CA -0.306 58.042 58.200 0.248 0.000 0.833 175 S CB 1.274 64.569 63.200 0.160 0.000 1.130 175 S HN 1.230 nan 8.310 nan 0.000 0.470 176 S N 0.510 116.447 115.700 0.396 0.000 2.540 176 S HA 0.812 5.283 4.470 0.001 0.000 0.275 176 S C -0.930 173.995 174.600 0.542 0.000 1.123 176 S CA -0.355 58.138 58.200 0.488 0.000 0.907 176 S CB 1.385 64.841 63.200 0.427 0.000 1.081 176 S HN 1.449 nan 8.310 nan 0.000 0.476 177 S N 2.107 118.081 115.700 0.458 0.000 2.568 177 S HA 0.906 5.376 4.470 0.001 0.000 0.302 177 S C -0.839 173.721 174.600 -0.067 0.000 1.082 177 S CA -0.683 57.658 58.200 0.235 0.000 1.009 177 S CB 1.381 64.724 63.200 0.238 0.000 1.069 177 S HN 0.889 nan 8.310 nan 0.000 0.500 178 V N 0.324 119.995 119.914 -0.404 0.000 2.709 178 V HA 0.706 4.826 4.120 0.001 0.000 0.308 178 V C -0.456 175.392 176.094 -0.409 0.000 1.062 178 V CA -0.654 61.253 62.300 -0.655 0.000 0.901 178 V CB 1.586 32.716 31.823 -1.154 0.000 1.003 178 V HN 0.990 nan 8.190 nan 0.000 0.425 179 T N 3.679 118.064 114.554 -0.282 0.000 2.824 179 T HA 0.762 5.113 4.350 0.001 0.000 0.282 179 T C -0.337 174.263 174.700 -0.167 0.000 0.993 179 T CA -0.501 61.488 62.100 -0.185 0.000 0.967 179 T CB 1.636 70.449 68.868 -0.092 0.000 0.960 179 T HN 1.075 nan 8.240 nan 0.000 0.441 180 V N 0.332 120.165 119.914 -0.135 0.000 3.130 180 V HA 0.870 4.991 4.120 0.001 0.000 0.310 180 V C 0.271 176.353 176.094 -0.019 0.000 1.158 180 V CA -1.301 60.953 62.300 -0.077 0.000 1.029 180 V CB 1.424 33.206 31.823 -0.067 0.000 1.057 180 V HN 0.920 nan 8.190 nan 0.000 0.436 181 T N -0.336 114.220 114.554 0.003 0.000 2.926 181 T HA 0.182 4.533 4.350 0.001 0.000 0.307 181 T C 1.173 175.906 174.700 0.055 0.000 1.059 181 T CA 0.576 62.689 62.100 0.021 0.000 1.122 181 T CB 0.894 69.773 68.868 0.018 0.000 0.972 181 T HN 0.900 nan 8.240 nan 0.000 0.545 182 S N 1.809 117.546 115.700 0.062 0.000 2.420 182 S HA -0.153 4.318 4.470 0.001 0.000 0.237 182 S C 2.312 176.965 174.600 0.089 0.000 1.023 182 S CA 1.403 59.660 58.200 0.095 0.000 0.991 182 S CB -0.617 62.625 63.200 0.071 0.000 0.792 182 S HN 0.995 nan 8.310 nan 0.000 0.488 183 S N 1.323 117.057 115.700 0.057 0.000 2.481 183 S HA -0.089 4.382 4.470 0.001 0.000 0.231 183 S C 1.904 176.533 174.600 0.048 0.000 0.996 183 S CA 1.219 59.442 58.200 0.039 0.000 0.942 183 S CB -0.834 62.381 63.200 0.025 0.000 0.768 183 S HN 0.703 nan 8.310 nan 0.000 0.520 184 T N -3.501 111.100 114.554 0.079 0.000 3.014 184 T HA 0.096 4.447 4.350 0.001 0.000 0.263 184 T C 0.046 174.844 174.700 0.163 0.000 1.078 184 T CA 0.028 62.186 62.100 0.096 0.000 1.135 184 T CB -0.400 68.523 68.868 0.091 0.000 0.895 184 T HN 0.624 nan 8.240 nan 0.000 0.480 185 W N 2.314 123.607 121.300 -0.010 0.000 2.998 185 W HA 0.519 5.180 4.660 0.001 0.000 0.335 185 W C -2.582 173.936 176.519 -0.002 0.000 1.110 185 W CA -2.259 55.083 57.345 -0.005 0.000 1.230 185 W CB 2.060 31.511 29.460 -0.015 0.000 1.405 185 W HN -0.222 nan 8.180 nan 0.000 0.493 186 P HA -0.002 nan 4.420 nan 0.000 0.256 186 P C 0.944 177.924 177.300 -0.533 0.000 1.384 186 P CA 0.671 62.973 63.100 -1.330 0.000 0.879 186 P CB 0.241 31.038 31.700 -1.506 0.000 1.403 187 S N -0.998 114.553 115.700 -0.248 0.000 2.406 187 S HA -0.069 4.402 4.470 0.001 0.000 0.228 187 S C 1.006 175.569 174.600 -0.063 0.000 1.020 187 S CA 0.385 58.508 58.200 -0.128 0.000 0.965 187 S CB -0.636 62.522 63.200 -0.071 0.000 0.798 187 S HN 0.241 nan 8.310 nan 0.000 0.488 188 Q N 1.545 121.344 119.800 -0.002 0.000 2.256 188 Q HA 0.501 4.842 4.340 0.001 0.000 0.257 188 Q C -0.766 175.313 176.000 0.131 0.000 0.936 188 Q CA -0.422 55.417 55.803 0.060 0.000 0.903 188 Q CB 1.720 30.507 28.738 0.081 0.000 1.263 188 Q HN 0.316 nan 8.270 nan 0.000 0.440 189 S N 2.895 118.668 115.700 0.121 0.000 2.516 189 S HA 0.246 4.717 4.470 0.001 0.000 0.282 189 S C -0.360 174.380 174.600 0.234 0.000 1.286 189 S CA -0.192 58.111 58.200 0.172 0.000 1.066 189 S CB 0.004 63.272 63.200 0.113 0.000 0.884 189 S HN 0.436 nan 8.310 nan 0.000 0.491 190 I N 4.357 125.124 120.570 0.327 0.000 2.436 190 I HA 0.367 4.538 4.170 0.001 0.000 0.289 190 I C 0.013 176.323 176.117 0.323 0.000 1.010 190 I CA -0.463 61.008 61.300 0.287 0.000 1.098 190 I CB 2.259 40.368 38.000 0.182 0.000 1.266 190 I HN 0.653 nan 8.210 nan 0.000 0.434 191 T N 4.131 118.877 114.554 0.320 0.000 2.893 191 T HA 0.337 4.687 4.350 0.001 0.000 0.293 191 T C -0.862 173.902 174.700 0.106 0.000 1.027 191 T CA -0.585 61.648 62.100 0.221 0.000 0.988 191 T CB 1.591 70.528 68.868 0.115 0.000 1.043 191 T HN 0.671 nan 8.240 nan 0.000 0.461 192 c N 5.207 123.702 118.600 -0.175 0.000 2.415 192 c HA 0.583 5.154 4.570 0.001 0.000 0.369 192 c C -0.158 173.703 174.090 -0.382 0.000 1.279 192 c CA -0.614 55.294 56.329 -0.701 0.000 1.886 192 c CB -1.231 40.867 42.510 -0.686 0.000 2.468 192 c HN 0.860 nan 8.230 nan 0.000 0.553 193 N N 5.421 123.903 118.700 -0.363 0.000 2.476 193 N HA 0.395 5.136 4.740 0.001 0.000 0.257 193 N C -1.133 174.240 175.510 -0.228 0.000 0.970 193 N CA -0.277 52.642 53.050 -0.218 0.000 0.938 193 N CB 1.859 40.261 38.487 -0.141 0.000 1.144 193 N HN 0.469 nan 8.380 nan 0.000 0.500 194 V N 1.191 120.990 119.914 -0.190 0.000 2.448 194 V HA 0.660 4.780 4.120 0.001 0.000 0.295 194 V C 0.002 176.015 176.094 -0.134 0.000 1.025 194 V CA -0.821 61.368 62.300 -0.186 0.000 0.859 194 V CB 1.366 33.065 31.823 -0.207 0.000 0.988 194 V HN 0.753 nan 8.190 nan 0.000 0.431 195 A N 3.184 125.933 122.820 -0.119 0.000 2.337 195 A HA 0.768 5.089 4.320 0.001 0.000 0.329 195 A C -0.905 176.649 177.584 -0.050 0.000 1.146 195 A CA -0.468 51.523 52.037 -0.077 0.000 0.800 195 A CB 0.803 19.759 19.000 -0.072 0.000 1.220 195 A HN 1.014 nan 8.150 nan 0.000 0.472 196 H N 3.358 122.343 119.070 -0.143 0.000 2.791 196 H HA 0.451 5.008 4.556 0.001 0.000 0.272 196 H C -2.444 172.834 175.328 -0.083 0.000 1.188 196 H CA -1.999 53.962 56.048 -0.146 0.000 1.436 196 H CB 1.466 31.137 29.762 -0.151 0.000 1.467 196 H HN 0.303 nan 8.280 nan 0.000 0.500 197 P HA -0.179 nan 4.420 nan 0.000 0.216 197 P C 1.257 178.386 177.300 -0.286 0.000 1.150 197 P CA 2.018 64.983 63.100 -0.226 0.000 0.843 197 P CB 0.190 31.790 31.700 -0.167 0.000 0.787 198 A N -0.124 122.394 122.820 -0.504 0.000 1.972 198 A HA -0.139 4.182 4.320 0.001 0.000 0.219 198 A C 2.090 179.541 177.584 -0.221 0.000 1.169 198 A CA 2.109 53.935 52.037 -0.352 0.000 0.635 198 A CB -1.248 17.541 19.000 -0.351 0.000 0.810 198 A HN 0.362 nan 8.150 nan 0.000 0.446 199 S N -1.652 113.913 115.700 -0.225 0.000 2.557 199 S HA 0.257 4.727 4.470 0.001 0.000 0.223 199 S C 0.493 175.095 174.600 0.005 0.000 0.969 199 S CA 0.641 58.855 58.200 0.023 0.000 0.927 199 S CB -0.410 62.939 63.200 0.247 0.000 0.806 199 S HN 0.823 nan 8.310 nan 0.000 0.489 200 S N 1.578 117.244 115.700 -0.057 0.000 3.559 200 S HA -0.147 4.324 4.470 0.001 0.000 0.369 200 S C 0.395 174.988 174.600 -0.011 0.000 0.987 200 S CA 0.955 59.131 58.200 -0.040 0.000 1.187 200 S CB -2.747 60.438 63.200 -0.026 0.000 0.914 200 S HN 1.064 nan 8.310 nan 0.000 0.480 201 T N -1.546 113.014 114.554 0.009 0.000 2.940 201 T HA 0.766 5.117 4.350 0.001 0.000 0.288 201 T C -0.639 174.056 174.700 -0.009 0.000 1.033 201 T CA -0.978 61.130 62.100 0.014 0.000 1.033 201 T CB 2.123 71.014 68.868 0.038 0.000 1.079 201 T HN 0.268 nan 8.240 nan 0.000 0.496 202 K N 1.192 121.579 120.400 -0.021 0.000 2.615 202 K HA 0.605 4.926 4.320 0.001 0.000 0.249 202 K C -1.746 174.828 176.600 -0.043 0.000 0.977 202 K CA -0.735 55.529 56.287 -0.039 0.000 0.833 202 K CB 2.605 35.084 32.500 -0.036 0.000 1.208 202 K HN 0.450 nan 8.250 nan 0.000 0.443 203 V N 2.347 122.224 119.914 -0.063 0.000 2.735 203 V HA 0.386 4.507 4.120 0.001 0.000 0.310 203 V C -0.979 175.070 176.094 -0.074 0.000 1.061 203 V CA -0.840 61.423 62.300 -0.062 0.000 0.913 203 V CB 2.214 33.991 31.823 -0.077 0.000 1.005 203 V HN 0.701 nan 8.190 nan 0.000 0.428 204 D N 3.062 123.431 120.400 -0.052 0.000 2.375 204 D HA 0.527 5.168 4.640 0.001 0.000 0.247 204 D C -0.727 175.555 176.300 -0.031 0.000 1.061 204 D CA -0.634 53.334 54.000 -0.052 0.000 0.834 204 D CB 2.620 43.404 40.800 -0.028 0.000 1.247 204 D HN 0.247 nan 8.370 nan 0.000 0.489 205 K N 1.503 121.881 120.400 -0.037 0.000 2.535 205 K HA 0.209 4.530 4.320 0.001 0.000 0.253 205 K C -0.679 175.956 176.600 0.059 0.000 0.953 205 K CA -0.658 55.635 56.287 0.010 0.000 0.863 205 K CB 1.425 33.923 32.500 -0.002 0.000 1.111 205 K HN 0.156 nan 8.250 nan 0.000 0.431 206 K N 4.681 125.139 120.400 0.097 0.000 2.298 206 K HA 0.244 4.564 4.320 0.001 0.000 0.280 206 K C -0.258 176.463 176.600 0.202 0.000 1.032 206 K CA -0.535 55.844 56.287 0.153 0.000 0.958 206 K CB 0.518 33.099 32.500 0.136 0.000 0.978 206 K HN 0.459 nan 8.250 nan 0.000 0.472 207 I N 4.603 125.340 120.570 0.277 0.000 2.396 207 I HA 0.152 4.323 4.170 0.001 0.000 0.289 207 I C 0.216 176.609 176.117 0.460 0.000 1.056 207 I CA 0.049 61.529 61.300 0.300 0.000 1.365 207 I CB 0.745 38.854 38.000 0.181 0.000 1.407 207 I HN 0.641 nan 8.210 nan 0.000 0.509 208 E N 6.991 127.410 120.200 0.365 0.000 2.212 208 E HA 0.532 4.883 4.350 0.001 0.000 0.268 208 E C -2.170 174.639 176.600 0.348 0.000 0.902 208 E CA -1.625 54.963 56.400 0.313 0.000 0.779 208 E CB 1.577 31.378 29.700 0.168 0.000 1.172 208 E HN 0.326 nan 8.360 nan 0.000 0.409 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P CA 0.000 63.213 63.100 0.188 0.000 0.800 209 P CB 0.000 31.672 31.700 -0.047 0.000 0.726