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 1odk_1_E DATA FIRST_RESID 2 DATA SEQUENCE SPIHVRAHPG DVAERVLLPG DPGRAEWIAK TFLQNPRRYN DHRGLWGYTG DATA SEQUENCE LYKGVPVSVQ TTGMGTPSAA IVVEELVRLG ARVLVRVGTA GAASSDLAPG DATA SEQUENCE ELIVAQGAVP LDGTTRQYLE GRPYAPVPDP EVFRALWRRA EALGYPHRVG DATA SEQUENCE LVASEDAFYA TTPEEARAWA RYGVLAFEME ASALFLLGRM RGVRTGAILA DATA SEQUENCE VSNRIXXXXX XXXEVLQEGV RRMVEVALEA VLEV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.009 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 P HA 0.373 nan 4.420 nan 0.000 0.271 3 P C 0.988 178.287 177.300 -0.001 0.000 1.233 3 P CA -0.498 62.617 63.100 0.026 0.000 0.789 3 P CB 0.366 32.105 31.700 0.065 0.000 0.951 4 I N 0.072 120.628 120.570 -0.024 0.000 2.252 4 I HA -0.261 3.909 4.170 0.000 0.000 0.245 4 I C 1.532 177.490 176.117 -0.265 0.000 1.102 4 I CA 1.616 62.802 61.300 -0.190 0.000 1.385 4 I CB -0.392 37.417 38.000 -0.318 0.000 1.064 4 I HN 0.488 nan 8.210 nan 0.000 0.414 5 H N -0.818 118.326 119.070 0.124 0.000 2.393 5 H HA 0.193 4.749 4.556 0.000 0.000 0.307 5 H C 0.534 176.003 175.328 0.235 0.000 1.038 5 H CA 0.169 56.335 56.048 0.197 0.000 1.351 5 H CB -0.065 29.769 29.762 0.119 0.000 1.464 5 H HN -0.092 nan 8.280 nan 0.000 0.575 6 V N 3.613 123.698 119.914 0.286 0.000 2.313 6 V HA 0.127 4.247 4.120 0.000 0.000 0.252 6 V C 0.165 176.366 176.094 0.178 0.000 1.112 6 V CA -0.103 62.340 62.300 0.238 0.000 0.984 6 V CB 0.037 31.989 31.823 0.216 0.000 1.157 6 V HN 0.325 nan 8.190 nan 0.000 0.493 7 R N 3.670 124.265 120.500 0.158 0.000 3.710 7 R HA 0.521 4.861 4.340 0.000 0.000 0.201 7 R C 0.306 176.671 176.300 0.108 0.000 1.641 7 R CA 0.064 56.205 56.100 0.068 0.000 1.390 7 R CB 0.246 30.516 30.300 -0.050 0.000 1.341 7 R HN 0.732 nan 8.270 nan 0.000 0.728 8 A N 0.780 123.666 122.820 0.109 0.000 2.387 8 A HA 0.468 4.788 4.320 0.000 0.000 0.298 8 A C -1.213 176.403 177.584 0.054 0.000 1.165 8 A CA -0.731 51.362 52.037 0.095 0.000 0.814 8 A CB 1.098 20.111 19.000 0.022 0.000 1.357 8 A HN 0.646 nan 8.150 nan 0.000 0.443 9 H N -0.473 118.555 119.070 -0.071 0.000 2.573 9 H HA 0.505 5.061 4.556 0.000 0.000 0.351 9 H C -2.177 173.089 175.328 -0.102 0.000 1.163 9 H CA -1.619 54.390 56.048 -0.065 0.000 1.205 9 H CB 2.052 31.786 29.762 -0.046 0.000 1.605 9 H HN 0.254 nan 8.280 nan 0.000 0.525 10 P HA -0.137 nan 4.420 nan 0.000 0.217 10 P C 1.264 178.510 177.300 -0.090 0.000 1.151 10 P CA 2.150 65.090 63.100 -0.267 0.000 0.849 10 P CB 0.002 31.503 31.700 -0.332 0.000 0.787 11 G N -0.636 108.245 108.800 0.135 0.000 2.470 11 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 11 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 11 G C 1.148 176.072 174.900 0.040 0.000 1.121 11 G CA 0.654 45.847 45.100 0.155 0.000 0.766 11 G HN 0.210 nan 8.290 nan 0.000 0.553 12 D N -0.111 120.275 120.400 -0.023 0.000 2.194 12 D HA -0.004 4.636 4.640 0.000 0.000 0.204 12 D C 1.000 177.087 176.300 -0.354 0.000 0.964 12 D CA 0.437 54.328 54.000 -0.182 0.000 0.846 12 D CB 0.239 40.848 40.800 -0.320 0.000 0.962 12 D HN 0.130 nan 8.370 nan 0.000 0.490 13 V N 1.467 121.182 119.914 -0.331 0.000 2.407 13 V HA 0.507 4.627 4.120 0.000 0.000 0.278 13 V C 0.569 176.611 176.094 -0.085 0.000 1.037 13 V CA -1.036 61.108 62.300 -0.261 0.000 0.900 13 V CB 1.239 32.913 31.823 -0.248 0.000 0.983 13 V HN 0.049 nan 8.190 nan 0.000 0.459 14 A N 3.500 126.310 122.820 -0.017 0.000 2.296 14 A HA 0.377 4.697 4.320 0.000 0.000 0.264 14 A C 1.083 178.676 177.584 0.016 0.000 1.097 14 A CA -0.209 51.838 52.037 0.018 0.000 0.811 14 A CB 0.203 19.236 19.000 0.054 0.000 1.072 14 A HN 0.911 nan 8.150 nan 0.000 0.495 15 E N -0.163 120.050 120.200 0.022 0.000 2.150 15 E HA -0.101 4.249 4.350 0.000 0.000 0.193 15 E C 0.093 176.712 176.600 0.030 0.000 0.985 15 E CA 0.784 57.196 56.400 0.021 0.000 0.814 15 E CB 0.030 29.743 29.700 0.021 0.000 0.752 15 E HN 0.499 nan 8.360 nan 0.000 0.466 16 R N 0.929 121.453 120.500 0.040 0.000 2.294 16 R HA 0.396 4.736 4.340 0.000 0.000 0.319 16 R C -1.007 175.324 176.300 0.051 0.000 0.984 16 R CA -0.361 55.765 56.100 0.043 0.000 0.861 16 R CB 1.922 32.248 30.300 0.044 0.000 1.104 16 R HN -0.149 nan 8.270 nan 0.000 0.451 17 V N 4.582 124.526 119.914 0.050 0.000 2.760 17 V HA 0.413 4.533 4.120 0.000 0.000 0.309 17 V C -0.294 175.829 176.094 0.050 0.000 1.077 17 V CA -0.928 61.411 62.300 0.067 0.000 0.910 17 V CB 2.239 34.112 31.823 0.082 0.000 1.008 17 V HN 0.588 nan 8.190 nan 0.000 0.424 18 L N 4.644 125.895 121.223 0.046 0.000 2.322 18 L HA 0.601 4.941 4.340 0.000 0.000 0.279 18 L C -0.748 176.153 176.870 0.051 0.000 1.036 18 L CA -0.591 54.261 54.840 0.021 0.000 0.807 18 L CB 1.719 43.762 42.059 -0.027 0.000 1.226 18 L HN 0.478 nan 8.230 nan 0.000 0.433 19 L N 5.223 126.471 121.223 0.042 0.000 2.387 19 L HA 0.376 4.716 4.340 0.000 0.000 0.259 19 L C -2.258 174.632 176.870 0.034 0.000 1.050 19 L CA -1.561 53.309 54.840 0.049 0.000 0.922 19 L CB 1.131 43.214 42.059 0.041 0.000 1.280 19 L HN 0.315 nan 8.230 nan 0.000 0.449 20 P HA 0.168 nan 4.420 nan 0.000 0.279 20 P C 0.454 177.766 177.300 0.021 0.000 1.252 20 P CA -0.284 62.837 63.100 0.035 0.000 0.811 20 P CB 2.103 33.840 31.700 0.062 0.000 1.035 21 G N 0.529 109.327 108.800 -0.003 0.000 2.492 21 G HA2 -0.049 3.911 3.960 0.000 0.000 0.214 21 G HA3 -0.049 3.911 3.960 0.000 0.000 0.214 21 G C 0.194 175.069 174.900 -0.043 0.000 1.147 21 G CA 0.365 45.449 45.100 -0.025 0.000 0.809 21 G HN 0.540 nan 8.290 nan 0.000 0.533 22 D N 0.359 120.735 120.400 -0.040 0.000 2.280 22 D HA 0.278 4.918 4.640 0.000 0.000 0.243 22 D C -0.908 175.361 176.300 -0.051 0.000 1.129 22 D CA -2.516 51.443 54.000 -0.069 0.000 0.848 22 D CB 2.188 42.947 40.800 -0.069 0.000 1.107 22 D HN -0.021 nan 8.370 nan 0.000 0.471 23 P HA -0.094 nan 4.420 nan 0.000 0.218 23 P C 1.295 178.582 177.300 -0.021 0.000 1.148 23 P CA 0.961 63.965 63.100 -0.161 0.000 0.822 23 P CB 0.169 31.479 31.700 -0.650 0.000 0.784 24 G N 0.274 109.020 108.800 -0.090 0.000 2.422 24 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 24 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 24 G C 1.895 176.884 174.900 0.148 0.000 1.140 24 G CA 0.504 45.635 45.100 0.052 0.000 0.775 24 G HN 0.271 nan 8.290 nan 0.000 0.545 25 R N 0.353 120.914 120.500 0.102 0.000 2.115 25 R HA 0.200 4.540 4.340 0.000 0.000 0.226 25 R C 2.780 179.221 176.300 0.234 0.000 1.100 25 R CA 1.241 57.440 56.100 0.165 0.000 0.980 25 R CB -0.286 30.059 30.300 0.076 0.000 0.875 25 R HN 0.243 nan 8.270 nan 0.000 0.445 26 A N 0.990 123.924 122.820 0.190 0.000 1.902 26 A HA -0.222 4.098 4.320 0.000 0.000 0.217 26 A C 2.029 179.619 177.584 0.010 0.000 1.181 26 A CA 1.668 53.817 52.037 0.188 0.000 0.623 26 A CB -0.606 18.593 19.000 0.331 0.000 0.818 26 A HN 0.594 nan 8.150 nan 0.000 0.443 27 E N -1.523 118.730 120.200 0.088 0.000 2.051 27 E HA -0.263 4.087 4.350 0.000 0.000 0.192 27 E C 1.847 178.383 176.600 -0.108 0.000 0.991 27 E CA 1.497 57.776 56.400 -0.203 0.000 0.799 27 E CB -0.347 29.523 29.700 0.283 0.000 0.748 27 E HN 0.749 nan 8.360 nan 0.000 0.449 28 W N 1.393 122.666 121.300 -0.044 0.000 2.338 28 W HA -0.180 4.480 4.660 0.000 0.000 0.304 28 W C 1.860 178.405 176.519 0.042 0.000 1.212 28 W CA 1.873 59.220 57.345 0.003 0.000 1.264 28 W CB -0.300 29.184 29.460 0.039 0.000 1.142 28 W HN 0.078 nan 8.180 nan 0.000 0.512 29 I N 0.656 121.264 120.570 0.063 0.000 2.179 29 I HA -0.334 3.836 4.170 0.000 0.000 0.242 29 I C 2.659 178.703 176.117 -0.122 0.000 1.088 29 I CA 1.569 62.822 61.300 -0.079 0.000 1.357 29 I CB -1.211 36.791 38.000 0.002 0.000 1.051 29 I HN 0.108 nan 8.210 nan 0.000 0.409 30 A N 1.022 123.715 122.820 -0.212 0.000 1.865 30 A HA -0.251 4.069 4.320 0.000 0.000 0.217 30 A C 2.299 179.776 177.584 -0.179 0.000 1.191 30 A CA 1.907 53.808 52.037 -0.226 0.000 0.623 30 A CB -0.542 18.123 19.000 -0.557 0.000 0.826 30 A HN 0.339 nan 8.150 nan 0.000 0.444 31 K N -1.113 119.141 120.400 -0.244 0.000 2.288 31 K HA -0.034 4.286 4.320 0.000 0.000 0.201 31 K C 1.838 178.289 176.600 -0.249 0.000 1.048 31 K CA 1.507 57.679 56.287 -0.193 0.000 0.956 31 K CB -0.140 32.267 32.500 -0.154 0.000 0.746 31 K HN 0.493 nan 8.250 nan 0.000 0.461 32 T N -0.182 114.126 114.554 -0.410 0.000 2.976 32 T HA 0.047 4.397 4.350 0.000 0.000 0.257 32 T C 1.077 175.445 174.700 -0.553 0.000 1.051 32 T CA 0.836 62.569 62.100 -0.611 0.000 1.141 32 T CB 0.020 68.147 68.868 -1.235 0.000 0.881 32 T HN 0.066 nan 8.240 nan 0.000 0.461 33 F N 0.381 120.163 119.950 -0.280 0.000 2.694 33 F HA 0.459 4.986 4.527 0.000 0.000 0.292 33 F C 0.569 176.395 175.800 0.043 0.000 1.121 33 F CA -0.356 57.594 58.000 -0.083 0.000 1.352 33 F CB 0.154 39.094 39.000 -0.099 0.000 1.107 33 F HN -0.049 nan 8.300 nan 0.000 0.597 34 L N 1.032 122.348 121.223 0.155 0.000 2.325 34 L HA 0.380 4.721 4.340 0.000 0.000 0.279 34 L C 0.079 176.987 176.870 0.064 0.000 1.054 34 L CA -0.668 54.253 54.840 0.135 0.000 0.804 34 L CB 1.320 43.441 42.059 0.105 0.000 1.200 34 L HN 0.015 nan 8.230 nan 0.000 0.436 35 Q N 2.569 122.409 119.800 0.067 0.000 2.256 35 Q HA 0.099 4.439 4.340 0.000 0.000 0.254 35 Q C -0.024 175.999 176.000 0.039 0.000 0.916 35 Q CA -0.312 55.510 55.803 0.032 0.000 0.932 35 Q CB 0.680 29.429 28.738 0.018 0.000 1.207 35 Q HN 0.636 nan 8.270 nan 0.000 0.426 36 N N 2.577 121.293 118.700 0.026 0.000 2.740 36 N HA -0.120 4.620 4.740 0.000 0.000 0.248 36 N C -2.605 172.939 175.510 0.056 0.000 1.062 36 N CA 0.465 53.535 53.050 0.034 0.000 0.704 36 N CB -0.229 38.278 38.487 0.033 0.000 0.968 36 N HN 0.486 nan 8.380 nan 0.000 0.547 37 P HA 0.149 nan 4.420 nan 0.000 0.271 37 P C -0.653 176.723 177.300 0.127 0.000 1.216 37 P CA 0.407 63.566 63.100 0.100 0.000 0.776 37 P CB 0.752 32.486 31.700 0.055 0.000 0.881 38 R N 2.391 122.994 120.500 0.171 0.000 2.628 38 R HA 0.393 4.733 4.340 0.000 0.000 0.288 38 R C -0.003 176.351 176.300 0.091 0.000 0.980 38 R CA -1.012 55.163 56.100 0.126 0.000 0.891 38 R CB 2.181 32.536 30.300 0.092 0.000 1.188 38 R HN 0.554 nan 8.270 nan 0.000 0.450 39 R N 2.425 122.873 120.500 -0.088 0.000 2.202 39 R HA 0.118 4.458 4.340 0.000 0.000 0.334 39 R C 0.331 176.445 176.300 -0.310 0.000 1.036 39 R CA -0.044 55.752 56.100 -0.506 0.000 0.878 39 R CB 0.358 30.219 30.300 -0.731 0.000 1.067 39 R HN 0.675 nan 8.270 nan 0.000 0.457 40 Y N 1.675 121.861 120.300 -0.190 0.000 2.500 40 Y HA 0.369 4.919 4.550 0.000 0.000 0.270 40 Y C -0.368 175.484 175.900 -0.081 0.000 1.134 40 Y CA -0.875 57.169 58.100 -0.092 0.000 1.293 40 Y CB 0.199 38.642 38.460 -0.028 0.000 1.063 40 Y HN 0.466 nan 8.280 nan 0.000 0.534 41 N N 0.334 118.871 118.700 -0.272 0.000 2.371 41 N HA 0.213 4.953 4.740 0.000 0.000 0.280 41 N C -1.277 174.156 175.510 -0.128 0.000 1.084 41 N CA -0.112 52.899 53.050 -0.065 0.000 0.892 41 N CB 1.510 40.079 38.487 0.137 0.000 1.653 41 N HN 0.193 nan 8.380 nan 0.000 0.480 42 D N -0.043 120.371 120.400 0.024 0.000 2.516 42 D HA 0.033 4.674 4.640 0.000 0.000 0.241 42 D C -0.351 176.102 176.300 0.255 0.000 1.246 42 D CA -0.097 53.991 54.000 0.147 0.000 0.808 42 D CB -0.679 40.076 40.800 -0.074 0.000 1.147 42 D HN 0.584 nan 8.370 nan 0.000 0.527 43 H N 2.214 121.352 119.070 0.113 0.000 2.928 43 H HA 0.141 4.697 4.556 0.000 0.000 0.338 43 H C 0.416 175.815 175.328 0.117 0.000 1.047 43 H CA 0.719 56.828 56.048 0.101 0.000 1.435 43 H CB 0.479 30.287 29.762 0.076 0.000 1.428 43 H HN 0.038 nan 8.280 nan 0.000 0.590 44 R N 2.416 122.654 120.500 -0.436 0.000 3.863 44 R HA -0.229 4.111 4.340 0.000 0.000 0.313 44 R C 1.069 177.313 176.300 -0.093 0.000 1.202 44 R CA 0.817 56.748 56.100 -0.281 0.000 0.852 44 R CB -1.761 28.390 30.300 -0.249 0.000 1.292 44 R HN 1.114 nan 8.270 nan 0.000 0.519 45 G N -0.040 108.757 108.800 -0.005 0.000 2.168 45 G HA2 -0.326 3.634 3.960 0.000 0.000 0.263 45 G HA3 -0.326 3.634 3.960 0.000 0.000 0.263 45 G C 0.237 175.068 174.900 -0.116 0.000 0.977 45 G CA 0.471 45.526 45.100 -0.075 0.000 0.659 45 G HN 0.317 nan 8.290 nan 0.000 0.533 46 L N 0.771 122.026 121.223 0.053 0.000 2.437 46 L HA 0.261 4.601 4.340 0.000 0.000 0.243 46 L C 0.532 177.520 176.870 0.197 0.000 1.346 46 L CA -1.036 53.853 54.840 0.080 0.000 1.233 46 L CB -0.427 41.690 42.059 0.097 0.000 1.436 46 L HN 0.115 nan 8.230 nan 0.000 0.416 47 W N 1.700 122.966 121.300 -0.056 0.000 2.347 47 W HA 0.287 4.947 4.660 0.000 0.000 0.333 47 W C 0.902 177.269 176.519 -0.252 0.000 1.383 47 W CA -0.683 56.557 57.345 -0.176 0.000 1.283 47 W CB 0.115 29.556 29.460 -0.031 0.000 1.253 47 W HN 0.263 nan 8.180 nan 0.000 0.563 48 G N 3.323 111.842 108.800 -0.469 0.000 2.590 48 G HA2 0.668 4.629 3.960 0.000 0.000 0.310 48 G HA3 0.668 4.629 3.960 0.000 0.000 0.310 48 G C -2.167 171.965 174.900 -1.280 0.000 1.347 48 G CA -0.572 44.096 45.100 -0.721 0.000 0.963 48 G HN 0.258 nan 8.290 nan 0.000 0.494 49 Y N -0.050 120.015 120.300 -0.393 0.000 2.570 49 Y HA 0.760 5.310 4.550 0.000 0.000 0.345 49 Y C 0.436 176.445 175.900 0.182 0.000 1.014 49 Y CA -0.879 57.137 58.100 -0.140 0.000 1.063 49 Y CB 2.904 41.341 38.460 -0.039 0.000 1.272 49 Y HN 0.465 nan 8.280 nan 0.000 0.477 50 T N 0.910 115.693 114.554 0.382 0.000 2.916 50 T HA 0.756 5.106 4.350 0.000 0.000 0.298 50 T C -0.291 174.535 174.700 0.209 0.000 1.031 50 T CA -0.725 61.560 62.100 0.308 0.000 0.993 50 T CB 1.744 70.792 68.868 0.300 0.000 1.045 50 T HN 1.020 nan 8.240 nan 0.000 0.454 51 G N 1.312 110.210 108.800 0.164 0.000 2.706 51 G HA2 0.687 4.647 3.960 0.000 0.000 0.307 51 G HA3 0.687 4.647 3.960 0.000 0.000 0.307 51 G C -2.037 172.935 174.900 0.121 0.000 1.307 51 G CA -0.788 44.388 45.100 0.127 0.000 0.790 51 G HN 0.693 nan 8.290 nan 0.000 0.503 52 L N 0.272 121.560 121.223 0.109 0.000 2.329 52 L HA 0.513 4.853 4.340 0.000 0.000 0.279 52 L C -1.375 175.589 176.870 0.157 0.000 1.014 52 L CA -0.943 53.962 54.840 0.110 0.000 0.814 52 L CB 2.092 44.187 42.059 0.060 0.000 1.257 52 L HN 0.566 nan 8.230 nan 0.000 0.424 53 Y N 3.638 123.963 120.300 0.042 0.000 2.345 53 Y HA 0.257 4.807 4.550 0.000 0.000 0.331 53 Y C 0.158 176.081 175.900 0.037 0.000 0.959 53 Y CA -1.220 56.909 58.100 0.047 0.000 1.204 53 Y CB 0.774 39.264 38.460 0.050 0.000 1.135 53 Y HN 0.552 nan 8.280 nan 0.000 0.477 54 K N 4.772 124.901 120.400 -0.452 0.000 3.148 54 K HA -0.248 4.072 4.320 0.000 0.000 0.267 54 K C 0.938 177.464 176.600 -0.124 0.000 0.996 54 K CA 0.954 57.042 56.287 -0.331 0.000 0.737 54 K CB -1.616 30.622 32.500 -0.437 0.000 1.308 54 K HN 1.297 nan 8.250 nan 0.000 0.470 55 G N -1.590 107.172 108.800 -0.065 0.000 2.184 55 G HA2 -0.326 3.634 3.960 0.000 0.000 0.264 55 G HA3 -0.326 3.634 3.960 0.000 0.000 0.264 55 G C 0.171 175.081 174.900 0.016 0.000 0.975 55 G CA 0.232 45.322 45.100 -0.018 0.000 0.642 55 G HN 0.282 nan 8.290 nan 0.000 0.536 56 V N 1.697 121.637 119.914 0.043 0.000 2.483 56 V HA 0.527 4.647 4.120 0.000 0.000 0.295 56 V C -1.959 174.194 176.094 0.098 0.000 1.035 56 V CA -1.851 60.492 62.300 0.072 0.000 0.896 56 V CB 1.988 33.867 31.823 0.093 0.000 0.986 56 V HN 0.052 nan 8.190 nan 0.000 0.447 57 P HA 0.276 nan 4.420 nan 0.000 0.271 57 P C -1.034 176.324 177.300 0.098 0.000 1.220 57 P CA 0.106 63.257 63.100 0.086 0.000 0.768 57 P CB 0.726 32.464 31.700 0.064 0.000 0.848 58 V N 3.129 123.111 119.914 0.114 0.000 2.733 58 V HA 0.351 4.471 4.120 0.000 0.000 0.306 58 V C -0.135 176.036 176.094 0.129 0.000 1.084 58 V CA -0.438 61.924 62.300 0.104 0.000 0.905 58 V CB 2.344 34.221 31.823 0.090 0.000 1.010 58 V HN 0.388 nan 8.190 nan 0.000 0.424 59 S N 2.428 118.210 115.700 0.137 0.000 2.593 59 S HA 0.788 5.258 4.470 0.000 0.000 0.297 59 S C -0.598 174.117 174.600 0.190 0.000 1.112 59 S CA -0.608 57.725 58.200 0.221 0.000 1.043 59 S CB 1.969 65.318 63.200 0.248 0.000 1.054 59 S HN 0.503 nan 8.310 nan 0.000 0.516 60 V N 2.957 123.019 119.914 0.245 0.000 2.419 60 V HA 0.440 4.560 4.120 0.000 0.000 0.287 60 V C -0.680 175.561 176.094 0.246 0.000 1.017 60 V CA -0.604 61.814 62.300 0.196 0.000 0.844 60 V CB 1.272 33.190 31.823 0.159 0.000 1.011 60 V HN 0.776 nan 8.190 nan 0.000 0.429 61 Q N 2.865 122.786 119.800 0.201 0.000 2.331 61 Q HA 0.514 4.854 4.340 0.000 0.000 0.267 61 Q C -0.222 175.863 176.000 0.142 0.000 1.006 61 Q CA -0.134 55.784 55.803 0.192 0.000 0.818 61 Q CB 1.903 30.775 28.738 0.223 0.000 1.276 61 Q HN 0.737 nan 8.270 nan 0.000 0.450 62 T N 3.069 117.706 114.554 0.138 0.000 2.888 62 T HA 0.152 4.502 4.350 0.000 0.000 0.301 62 T C 1.023 175.756 174.700 0.055 0.000 1.001 62 T CA 0.666 62.818 62.100 0.087 0.000 1.147 62 T CB 0.670 69.578 68.868 0.067 0.000 0.931 62 T HN 0.805 nan 8.240 nan 0.000 0.541 63 T N 0.147 114.716 114.554 0.024 0.000 3.023 63 T HA 0.486 4.836 4.350 0.000 0.000 0.249 63 T C 1.169 175.857 174.700 -0.021 0.000 1.050 63 T CA 0.348 62.453 62.100 0.008 0.000 1.088 63 T CB -0.195 68.672 68.868 -0.001 0.000 0.946 63 T HN 1.137 nan 8.240 nan 0.000 0.480 64 G N 1.621 110.398 108.800 -0.038 0.000 2.698 64 G HA2 -0.076 3.884 3.960 0.000 0.000 0.225 64 G HA3 -0.076 3.884 3.960 0.000 0.000 0.225 64 G C -0.675 174.188 174.900 -0.063 0.000 1.345 64 G CA -0.428 44.635 45.100 -0.062 0.000 0.871 64 G HN 0.588 nan 8.290 nan 0.000 0.540 65 M N 0.950 120.507 119.600 -0.073 0.000 2.268 65 M HA 0.590 5.070 4.480 0.000 0.000 0.344 65 M C 0.605 176.872 176.300 -0.056 0.000 1.106 65 M CA 0.608 55.864 55.300 -0.074 0.000 1.010 65 M CB 1.460 33.996 32.600 -0.106 0.000 1.649 65 M HN 2.552 nan 8.290 nan 0.000 0.443 66 G N 1.023 109.797 108.800 -0.043 0.000 2.697 66 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 66 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 66 G C 0.273 175.154 174.900 -0.032 0.000 1.179 66 G CA -0.306 44.776 45.100 -0.030 0.000 0.765 66 G HN 0.878 nan 8.290 nan 0.000 0.649 67 T N -1.253 113.286 114.554 -0.025 0.000 2.881 67 T HA -0.003 4.347 4.350 0.000 0.000 0.270 67 T C 0.078 174.776 174.700 -0.004 0.000 1.068 67 T CA 2.071 64.160 62.100 -0.018 0.000 1.131 67 T CB -0.633 68.230 68.868 -0.010 0.000 0.871 67 T HN 0.399 nan 8.240 nan 0.000 0.479 68 P HA -0.031 nan 4.420 nan 0.000 0.216 68 P C 2.094 179.367 177.300 -0.045 0.000 1.153 68 P CA 1.063 64.149 63.100 -0.024 0.000 0.848 68 P CB -0.216 31.463 31.700 -0.035 0.000 0.787 69 S N -0.912 114.757 115.700 -0.052 0.000 2.355 69 S HA -0.118 4.352 4.470 0.000 0.000 0.222 69 S C 1.987 176.557 174.600 -0.050 0.000 1.031 69 S CA 1.308 59.466 58.200 -0.069 0.000 0.993 69 S CB -1.058 62.106 63.200 -0.060 0.000 0.859 69 S HN 0.034 nan 8.310 nan 0.000 0.453 70 A N 1.258 124.059 122.820 -0.032 0.000 1.933 70 A HA 0.184 4.504 4.320 0.000 0.000 0.218 70 A C 2.405 179.988 177.584 -0.003 0.000 1.175 70 A CA 1.835 53.861 52.037 -0.019 0.000 0.628 70 A CB -1.253 17.729 19.000 -0.030 0.000 0.814 70 A HN 0.712 nan 8.150 nan 0.000 0.444 71 A N -0.092 122.736 122.820 0.013 0.000 1.902 71 A HA -0.064 4.256 4.320 0.000 0.000 0.217 71 A C 2.122 179.736 177.584 0.049 0.000 1.181 71 A CA 1.455 53.528 52.037 0.060 0.000 0.623 71 A CB -0.565 18.532 19.000 0.162 0.000 0.818 71 A HN 0.488 nan 8.150 nan 0.000 0.443 72 I N -0.497 120.070 120.570 -0.006 0.000 2.179 72 I HA -0.231 3.939 4.170 0.000 0.000 0.242 72 I C 2.381 178.500 176.117 0.003 0.000 1.088 72 I CA 1.267 62.538 61.300 -0.049 0.000 1.357 72 I CB -0.274 37.575 38.000 -0.253 0.000 1.051 72 I HN 0.166 nan 8.210 nan 0.000 0.409 73 V N 0.257 120.173 119.914 0.003 0.000 2.295 73 V HA -0.240 3.880 4.120 0.000 0.000 0.246 73 V C 2.383 178.510 176.094 0.055 0.000 1.049 73 V CA 1.556 63.884 62.300 0.047 0.000 1.024 73 V CB -0.364 31.485 31.823 0.044 0.000 0.648 73 V HN 0.235 nan 8.190 nan 0.000 0.447 74 V N -0.365 119.572 119.914 0.039 0.000 2.358 74 V HA -0.194 3.926 4.120 0.000 0.000 0.246 74 V C 2.583 178.697 176.094 0.034 0.000 1.047 74 V CA 1.746 64.067 62.300 0.035 0.000 1.035 74 V CB -0.597 31.236 31.823 0.017 0.000 0.658 74 V HN 0.562 nan 8.190 nan 0.000 0.452 75 E N 0.145 120.370 120.200 0.041 0.000 2.058 75 E HA -0.250 4.101 4.350 0.000 0.000 0.194 75 E C 2.212 178.843 176.600 0.051 0.000 0.997 75 E CA 1.523 57.952 56.400 0.048 0.000 0.801 75 E CB -0.177 29.571 29.700 0.080 0.000 0.746 75 E HN 0.707 nan 8.360 nan 0.000 0.450 76 E N 0.536 120.777 120.200 0.067 0.000 2.106 76 E HA -0.103 4.247 4.350 0.000 0.000 0.192 76 E C 2.367 178.995 176.600 0.047 0.000 0.984 76 E CA 0.455 56.897 56.400 0.070 0.000 0.806 76 E CB -0.072 29.694 29.700 0.110 0.000 0.750 76 E HN 0.181 nan 8.360 nan 0.000 0.458 77 L N 0.535 121.788 121.223 0.051 0.000 2.046 77 L HA -0.176 4.164 4.340 0.000 0.000 0.208 77 L C 2.449 179.328 176.870 0.015 0.000 1.077 77 L CA 0.687 55.549 54.840 0.037 0.000 0.747 77 L CB -0.292 41.800 42.059 0.055 0.000 0.896 77 L HN 0.056 nan 8.230 nan 0.000 0.432 78 V N -0.237 119.688 119.914 0.018 0.000 2.343 78 V HA -0.269 3.851 4.120 0.000 0.000 0.247 78 V C 2.609 178.702 176.094 -0.002 0.000 1.051 78 V CA 1.720 64.025 62.300 0.008 0.000 1.036 78 V CB -0.553 31.275 31.823 0.008 0.000 0.654 78 V HN 0.399 nan 8.190 nan 0.000 0.451 79 R N 0.175 120.676 120.500 0.002 0.000 2.189 79 R HA -0.016 4.324 4.340 0.000 0.000 0.223 79 R C 1.713 177.994 176.300 -0.031 0.000 1.092 79 R CA 1.373 57.468 56.100 -0.008 0.000 0.989 79 R CB -0.515 29.787 30.300 0.003 0.000 0.876 79 R HN 0.513 nan 8.270 nan 0.000 0.457 80 L N -1.228 119.974 121.223 -0.035 0.000 2.592 80 L HA 0.292 4.632 4.340 0.000 0.000 0.227 80 L C 0.986 177.815 176.870 -0.068 0.000 1.127 80 L CA 0.481 55.279 54.840 -0.070 0.000 0.884 80 L CB 0.268 42.280 42.059 -0.079 0.000 1.065 80 L HN 0.535 nan 8.230 nan 0.000 0.457 81 G N -0.240 108.535 108.800 -0.041 0.000 2.179 81 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 81 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 81 G C 0.405 175.295 174.900 -0.017 0.000 0.990 81 G CA -0.162 44.919 45.100 -0.032 0.000 0.646 81 G HN 0.427 nan 8.290 nan 0.000 0.517 82 A N 0.086 122.900 122.820 -0.010 0.000 2.520 82 A HA 0.673 4.993 4.320 0.000 0.000 0.245 82 A C 1.206 178.798 177.584 0.012 0.000 1.072 82 A CA 1.378 53.420 52.037 0.007 0.000 0.761 82 A CB 0.336 19.348 19.000 0.020 0.000 1.004 82 A HN 0.674 nan 8.150 nan 0.000 0.499 83 R N 1.572 122.083 120.500 0.018 0.000 2.257 83 R HA 0.295 4.635 4.340 0.000 0.000 0.195 83 R C -0.798 175.518 176.300 0.027 0.000 0.921 83 R CA 0.546 56.657 56.100 0.019 0.000 1.069 83 R CB 0.567 30.876 30.300 0.016 0.000 1.115 83 R HN 0.512 nan 8.270 nan 0.000 0.571 84 V N 2.766 122.700 119.914 0.032 0.000 2.443 84 V HA 0.410 4.530 4.120 0.000 0.000 0.293 84 V C -1.397 174.724 176.094 0.046 0.000 1.021 84 V CA -0.798 61.525 62.300 0.039 0.000 0.848 84 V CB 1.667 33.512 31.823 0.036 0.000 0.998 84 V HN 0.055 nan 8.190 nan 0.000 0.424 85 L N 5.983 127.240 121.223 0.057 0.000 2.372 85 L HA 0.673 5.013 4.340 0.000 0.000 0.274 85 L C -0.412 176.507 176.870 0.081 0.000 0.988 85 L CA -0.361 54.517 54.840 0.064 0.000 0.833 85 L CB 2.009 44.107 42.059 0.064 0.000 1.236 85 L HN 0.365 nan 8.230 nan 0.000 0.410 86 V N 3.108 123.061 119.914 0.066 0.000 2.378 86 V HA 0.474 4.594 4.120 0.000 0.000 0.288 86 V C 0.225 176.352 176.094 0.055 0.000 1.016 86 V CA -0.724 61.621 62.300 0.074 0.000 0.840 86 V CB 1.663 33.516 31.823 0.049 0.000 0.994 86 V HN 0.746 nan 8.190 nan 0.000 0.431 87 R N 4.304 124.843 120.500 0.065 0.000 2.438 87 R HA 0.569 4.909 4.340 0.000 0.000 0.287 87 R C -0.768 175.546 176.300 0.024 0.000 1.077 87 R CA -0.213 55.904 56.100 0.028 0.000 1.034 87 R CB 1.206 31.502 30.300 -0.007 0.000 0.993 87 R HN 0.628 nan 8.270 nan 0.000 0.459 88 V N 1.387 121.308 119.914 0.010 0.000 2.531 88 V HA 0.951 5.072 4.120 0.000 0.000 0.301 88 V C -0.085 176.011 176.094 0.004 0.000 1.034 88 V CA -0.040 62.263 62.300 0.005 0.000 0.865 88 V CB 1.284 33.103 31.823 -0.008 0.000 0.995 88 V HN 0.998 nan 8.190 nan 0.000 0.424 89 G N 2.847 111.647 108.800 0.001 0.000 2.494 89 G HA2 0.727 4.687 3.960 0.000 0.000 0.308 89 G HA3 0.727 4.687 3.960 0.000 0.000 0.308 89 G C -0.562 174.335 174.900 -0.005 0.000 1.263 89 G CA 0.080 45.176 45.100 -0.006 0.000 0.840 89 G HN 1.332 nan 8.290 nan 0.000 0.479 90 T N -2.192 112.359 114.554 -0.005 0.000 2.952 90 T HA 0.880 5.230 4.350 0.000 0.000 0.286 90 T C -0.080 174.632 174.700 0.019 0.000 1.024 90 T CA 0.131 62.233 62.100 0.003 0.000 1.029 90 T CB 1.846 70.713 68.868 -0.001 0.000 1.094 90 T HN 2.048 nan 8.240 nan 0.000 0.515 91 A N 0.220 123.057 122.820 0.027 0.000 2.539 91 A HA 0.859 5.179 4.320 0.000 0.000 0.296 91 A C -0.066 177.549 177.584 0.051 0.000 1.073 91 A CA -0.725 51.338 52.037 0.043 0.000 0.700 91 A CB 1.383 20.399 19.000 0.027 0.000 1.296 91 A HN 1.353 nan 8.150 nan 0.000 0.405 92 G N 0.674 109.516 108.800 0.071 0.000 2.329 92 G HA2 0.647 4.607 3.960 0.000 0.000 0.309 92 G HA3 0.647 4.607 3.960 0.000 0.000 0.309 92 G C 0.281 175.237 174.900 0.094 0.000 1.110 92 G CA 0.369 45.496 45.100 0.045 0.000 0.923 92 G HN 1.548 nan 8.290 nan 0.000 0.430 93 A N 1.970 124.829 122.820 0.065 0.000 2.511 93 A HA 0.527 4.847 4.320 0.000 0.000 0.242 93 A C 1.471 179.125 177.584 0.116 0.000 1.069 93 A CA 0.566 52.653 52.037 0.083 0.000 0.763 93 A CB 0.666 19.695 19.000 0.049 0.000 1.001 93 A HN 1.519 nan 8.150 nan 0.000 0.498 94 A N 2.067 124.996 122.820 0.182 0.000 2.085 94 A HA 0.377 4.697 4.320 0.000 0.000 0.208 94 A C 1.308 178.978 177.584 0.143 0.000 1.191 94 A CA 0.974 53.151 52.037 0.233 0.000 0.799 94 A CB -0.395 18.878 19.000 0.454 0.000 0.877 94 A HN 1.274 nan 8.150 nan 0.000 0.473 95 S N -0.333 115.430 115.700 0.106 0.000 2.690 95 S HA 0.426 4.896 4.470 0.000 0.000 0.291 95 S C 0.893 175.521 174.600 0.046 0.000 1.138 95 S CA 0.138 58.380 58.200 0.070 0.000 1.013 95 S CB 1.562 64.796 63.200 0.058 0.000 1.053 95 S HN 0.577 nan 8.310 nan 0.000 0.539 96 S N -0.223 115.497 115.700 0.033 0.000 2.496 96 S HA -0.070 4.400 4.470 0.000 0.000 0.224 96 S C 0.939 175.550 174.600 0.017 0.000 0.996 96 S CA 0.519 58.732 58.200 0.022 0.000 0.927 96 S CB -0.693 62.517 63.200 0.017 0.000 0.774 96 S HN 0.851 nan 8.310 nan 0.000 0.524 97 D N 1.311 121.721 120.400 0.017 0.000 2.363 97 D HA 0.064 4.704 4.640 0.000 0.000 0.226 97 D C 0.268 176.574 176.300 0.011 0.000 1.020 97 D CA 0.023 54.030 54.000 0.012 0.000 0.892 97 D CB -0.375 40.430 40.800 0.008 0.000 0.900 97 D HN 0.395 nan 8.370 nan 0.000 0.531 98 L N 0.752 121.985 121.223 0.017 0.000 2.287 98 L HA 0.588 4.928 4.340 0.000 0.000 0.287 98 L C 0.154 177.034 176.870 0.016 0.000 1.022 98 L CA -0.963 53.887 54.840 0.017 0.000 0.814 98 L CB 1.646 43.719 42.059 0.023 0.000 1.217 98 L HN -0.045 nan 8.230 nan 0.000 0.420 99 A N 6.233 129.062 122.820 0.015 0.000 2.282 99 A HA 0.774 5.094 4.320 0.000 0.000 0.319 99 A C -2.403 175.188 177.584 0.012 0.000 1.121 99 A CA -1.592 50.452 52.037 0.013 0.000 0.836 99 A CB 0.405 19.413 19.000 0.013 0.000 1.146 99 A HN 0.448 nan 8.150 nan 0.000 0.494 100 P HA 0.202 nan 4.420 nan 0.000 0.268 100 P C 0.843 178.143 177.300 0.000 0.000 1.205 100 P CA 1.543 64.645 63.100 0.003 0.000 0.771 100 P CB 0.937 32.637 31.700 -0.000 0.000 0.858 101 G N 1.533 110.331 108.800 -0.004 0.000 2.253 101 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 101 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 101 G C 0.212 175.112 174.900 0.000 0.000 0.998 101 G CA 0.261 45.354 45.100 -0.012 0.000 0.621 101 G HN 0.684 nan 8.290 nan 0.000 0.524 102 E N 0.443 120.652 120.200 0.015 0.000 2.398 102 E HA 0.494 4.844 4.350 0.000 0.000 0.263 102 E C 0.547 177.173 176.600 0.043 0.000 1.046 102 E CA -0.392 56.029 56.400 0.034 0.000 0.908 102 E CB 0.218 29.936 29.700 0.031 0.000 0.963 102 E HN 0.380 nan 8.360 nan 0.000 0.431 103 L N 4.678 125.948 121.223 0.078 0.000 2.334 103 L HA 0.483 4.823 4.340 0.000 0.000 0.275 103 L C -0.175 176.751 176.870 0.093 0.000 1.036 103 L CA -0.792 54.100 54.840 0.086 0.000 0.807 103 L CB 1.140 43.270 42.059 0.117 0.000 1.231 103 L HN 0.518 nan 8.230 nan 0.000 0.438 104 I N 2.487 123.096 120.570 0.065 0.000 2.447 104 I HA 0.277 4.447 4.170 0.000 0.000 0.287 104 I C -0.595 175.556 176.117 0.056 0.000 1.023 104 I CA -0.716 60.613 61.300 0.049 0.000 1.083 104 I CB 2.301 40.316 38.000 0.027 0.000 1.245 104 I HN 0.181 nan 8.210 nan 0.000 0.434 105 V N 5.908 125.849 119.914 0.046 0.000 2.368 105 V HA 0.341 4.461 4.120 0.000 0.000 0.266 105 V C 0.779 176.956 176.094 0.138 0.000 1.045 105 V CA -0.579 61.761 62.300 0.066 0.000 0.899 105 V CB 1.178 32.977 31.823 -0.041 0.000 1.006 105 V HN 0.833 nan 8.190 nan 0.000 0.470 106 A N 4.154 127.087 122.820 0.190 0.000 2.476 106 A HA 0.150 4.470 4.320 0.000 0.000 0.275 106 A C 1.170 178.860 177.584 0.176 0.000 1.133 106 A CA 0.033 52.190 52.037 0.201 0.000 0.797 106 A CB 0.115 19.285 19.000 0.283 0.000 1.081 106 A HN 0.944 nan 8.150 nan 0.000 0.510 107 Q N 2.525 122.340 119.800 0.024 0.000 2.269 107 Q HA 0.235 4.575 4.340 0.000 0.000 0.201 107 Q C 0.700 176.482 176.000 -0.363 0.000 0.946 107 Q CA 1.064 56.644 55.803 -0.372 0.000 0.877 107 Q CB 0.149 28.731 28.738 -0.260 0.000 0.963 107 Q HN 0.938 nan 8.270 nan 0.000 0.472 108 G N -0.788 107.960 108.800 -0.087 0.000 2.559 108 G HA2 0.594 4.554 3.960 0.000 0.000 0.291 108 G HA3 0.594 4.554 3.960 0.000 0.000 0.291 108 G C -2.016 172.963 174.900 0.132 0.000 1.424 108 G CA -0.256 44.845 45.100 0.002 0.000 0.786 108 G HN 0.153 nan 8.290 nan 0.000 0.485 109 A N 0.045 122.944 122.820 0.132 0.000 2.385 109 A HA 0.669 4.989 4.320 0.000 0.000 0.290 109 A C -0.341 177.190 177.584 -0.089 0.000 1.094 109 A CA -0.476 51.549 52.037 -0.021 0.000 0.729 109 A CB 1.501 20.434 19.000 -0.111 0.000 1.194 109 A HN 1.429 nan 8.150 nan 0.000 0.442 110 V N 5.106 124.905 119.914 -0.192 0.000 2.493 110 V HA 0.172 4.292 4.120 0.000 0.000 0.292 110 V C -1.729 174.236 176.094 -0.215 0.000 1.016 110 V CA -0.413 61.749 62.300 -0.231 0.000 1.097 110 V CB 0.764 32.319 31.823 -0.448 0.000 0.947 110 V HN 0.763 nan 8.190 nan 0.000 0.479 111 P HA 0.223 nan 4.420 nan 0.000 0.256 111 P C 0.068 177.328 177.300 -0.066 0.000 1.689 111 P CA 0.001 63.066 63.100 -0.059 0.000 1.124 111 P CB 0.388 32.109 31.700 0.035 0.000 1.766 112 L N 2.151 123.307 121.223 -0.112 0.000 2.741 112 L HA 0.184 4.524 4.340 0.000 0.000 0.237 112 L C 1.083 177.940 176.870 -0.022 0.000 1.178 112 L CA -0.080 54.719 54.840 -0.070 0.000 0.973 112 L CB -0.214 41.770 42.059 -0.123 0.000 1.255 112 L HN 0.308 nan 8.230 nan 0.000 0.498 113 D N -0.806 119.582 120.400 -0.020 0.000 2.272 113 D HA 0.168 4.808 4.640 0.000 0.000 0.247 113 D C 0.875 177.181 176.300 0.011 0.000 0.990 113 D CA -0.432 53.566 54.000 -0.003 0.000 0.931 113 D CB 2.395 43.188 40.800 -0.012 0.000 1.195 113 D HN -0.034 nan 8.370 nan 0.000 0.477 114 G N 0.066 108.872 108.800 0.009 0.000 2.712 114 G HA2 -0.107 3.853 3.960 0.000 0.000 0.212 114 G HA3 -0.107 3.853 3.960 0.000 0.000 0.212 114 G C 1.200 176.101 174.900 0.003 0.000 1.142 114 G CA 0.472 45.576 45.100 0.006 0.000 0.789 114 G HN 0.554 nan 8.290 nan 0.000 0.535 115 T N 1.256 115.821 114.554 0.018 0.000 2.770 115 T HA -0.135 4.215 4.350 0.000 0.000 0.263 115 T C 2.887 177.672 174.700 0.141 0.000 1.039 115 T CA 2.007 64.133 62.100 0.043 0.000 1.142 115 T CB -0.540 68.376 68.868 0.079 0.000 0.868 115 T HN 0.514 nan 8.240 nan 0.000 0.435 116 T N 0.972 115.602 114.554 0.127 0.000 2.821 116 T HA -0.083 4.267 4.350 0.000 0.000 0.267 116 T C 1.984 176.740 174.700 0.094 0.000 1.046 116 T CA 0.937 63.117 62.100 0.132 0.000 1.139 116 T CB -0.269 68.644 68.868 0.075 0.000 0.871 116 T HN 0.274 nan 8.240 nan 0.000 0.454 117 R N 0.810 121.343 120.500 0.056 0.000 2.096 117 R HA -0.090 4.250 4.340 0.000 0.000 0.235 117 R C 2.731 179.040 176.300 0.015 0.000 1.127 117 R CA 1.569 57.689 56.100 0.033 0.000 0.968 117 R CB -0.292 30.021 30.300 0.022 0.000 0.861 117 R HN 0.614 nan 8.270 nan 0.000 0.440 118 Q N -0.814 118.979 119.800 -0.012 0.000 2.083 118 Q HA -0.168 4.172 4.340 0.000 0.000 0.198 118 Q C 1.594 177.552 176.000 -0.070 0.000 0.969 118 Q CA 1.426 57.184 55.803 -0.075 0.000 0.838 118 Q CB -0.072 28.571 28.738 -0.159 0.000 0.900 118 Q HN 0.475 nan 8.270 nan 0.000 0.436 119 Y N 0.093 120.364 120.300 -0.049 0.000 2.224 119 Y HA -0.175 4.375 4.550 0.000 0.000 0.289 119 Y C 1.792 177.643 175.900 -0.082 0.000 1.146 119 Y CA 0.890 58.951 58.100 -0.065 0.000 1.182 119 Y CB 0.263 38.674 38.460 -0.082 0.000 0.983 119 Y HN 0.131 nan 8.280 nan 0.000 0.524 120 L N -0.374 120.893 121.223 0.073 0.000 2.567 120 L HA 0.017 4.357 4.340 0.000 0.000 0.225 120 L C 0.256 177.129 176.870 0.005 0.000 1.119 120 L CA 0.387 55.224 54.840 -0.005 0.000 0.871 120 L CB -0.169 41.864 42.059 -0.042 0.000 1.036 120 L HN 0.172 nan 8.230 nan 0.000 0.459 121 E N -0.004 120.201 120.200 0.008 0.000 2.389 121 E HA -0.271 4.079 4.350 0.000 0.000 0.243 121 E C 1.126 177.731 176.600 0.009 0.000 1.154 121 E CA 0.231 56.632 56.400 0.002 0.000 0.723 121 E CB -1.735 27.966 29.700 0.002 0.000 1.261 121 E HN 0.665 nan 8.360 nan 0.000 0.390 122 G N 0.063 108.871 108.800 0.014 0.000 2.168 122 G HA2 -0.398 3.562 3.960 0.000 0.000 0.263 122 G HA3 -0.398 3.562 3.960 0.000 0.000 0.263 122 G C 0.340 175.259 174.900 0.031 0.000 0.977 122 G CA 0.726 45.839 45.100 0.022 0.000 0.659 122 G HN 0.323 nan 8.290 nan 0.000 0.533 123 R N 0.594 121.113 120.500 0.032 0.000 2.582 123 R HA 0.448 4.788 4.340 0.000 0.000 0.271 123 R C -2.099 174.246 176.300 0.075 0.000 1.078 123 R CA -1.440 54.687 56.100 0.045 0.000 1.127 123 R CB 0.212 30.535 30.300 0.038 0.000 1.038 123 R HN 0.122 nan 8.270 nan 0.000 0.500 124 P HA 0.045 nan 4.420 nan 0.000 0.272 124 P C -1.445 175.981 177.300 0.210 0.000 1.230 124 P CA 0.136 63.305 63.100 0.114 0.000 0.788 124 P CB 0.384 32.133 31.700 0.080 0.000 0.949 125 Y N -0.162 120.147 120.300 0.016 0.000 2.702 125 Y HA 0.527 5.077 4.550 0.000 0.000 0.336 125 Y C -1.660 174.245 175.900 0.009 0.000 1.203 125 Y CA -1.140 56.968 58.100 0.012 0.000 1.072 125 Y CB 1.096 39.565 38.460 0.015 0.000 1.327 125 Y HN 0.408 nan 8.280 nan 0.000 0.456 126 A N 4.726 127.122 122.820 -0.706 0.000 2.709 126 A HA 0.626 4.946 4.320 0.000 0.000 0.332 126 A C -2.985 174.222 177.584 -0.630 0.000 1.241 126 A CA -1.688 50.061 52.037 -0.479 0.000 0.782 126 A CB -0.149 18.645 19.000 -0.342 0.000 1.109 126 A HN 0.382 nan 8.150 nan 0.000 0.472 127 P HA 0.235 nan 4.420 nan 0.000 0.261 127 P C -0.202 177.142 177.300 0.073 0.000 1.203 127 P CA 0.404 63.539 63.100 0.059 0.000 0.767 127 P CB 0.752 32.604 31.700 0.252 0.000 0.785 128 V N 2.265 122.114 119.914 -0.108 0.000 2.962 128 V HA 0.775 4.896 4.120 0.000 0.000 0.313 128 V C -2.556 172.998 176.094 -0.901 0.000 1.099 128 V CA -2.943 59.076 62.300 -0.468 0.000 0.971 128 V CB 2.362 33.951 31.823 -0.390 0.000 1.028 128 V HN 0.256 nan 8.190 nan 0.000 0.430 129 P HA 0.211 nan 4.420 nan 0.000 0.277 129 P C -0.818 176.229 177.300 -0.420 0.000 1.276 129 P CA 0.005 62.450 63.100 -1.091 0.000 0.788 129 P CB 0.684 31.864 31.700 -0.867 0.000 1.114 130 D N -0.240 120.044 120.400 -0.194 0.000 2.424 130 D HA 0.071 4.711 4.640 0.000 0.000 0.244 130 D C -1.505 174.783 176.300 -0.020 0.000 1.134 130 D CA -1.530 52.425 54.000 -0.074 0.000 0.881 130 D CB 0.269 41.062 40.800 -0.011 0.000 1.191 130 D HN 0.078 nan 8.370 nan 0.000 0.445 131 P HA -0.189 nan 4.420 nan 0.000 0.214 131 P C 0.923 178.308 177.300 0.142 0.000 1.163 131 P CA 1.129 64.275 63.100 0.076 0.000 0.889 131 P CB 0.168 31.891 31.700 0.039 0.000 0.790 132 E N -0.637 119.611 120.200 0.079 0.000 2.077 132 E HA -0.100 4.250 4.350 0.000 0.000 0.193 132 E C 2.123 178.768 176.600 0.074 0.000 0.989 132 E CA 0.972 57.411 56.400 0.066 0.000 0.800 132 E CB -1.020 28.703 29.700 0.037 0.000 0.746 132 E HN 0.095 nan 8.360 nan 0.000 0.452 133 V N 1.371 121.333 119.914 0.080 0.000 2.343 133 V HA -0.228 3.892 4.120 0.000 0.000 0.247 133 V C 2.165 178.334 176.094 0.125 0.000 1.051 133 V CA 1.683 64.032 62.300 0.082 0.000 1.036 133 V CB -0.625 31.242 31.823 0.073 0.000 0.654 133 V HN 0.148 nan 8.190 nan 0.000 0.451 134 F N 1.569 121.522 119.950 0.004 0.000 2.095 134 F HA -0.207 4.320 4.527 0.000 0.000 0.298 134 F C 2.633 178.513 175.800 0.134 0.000 1.104 134 F CA 2.313 60.336 58.000 0.037 0.000 1.232 134 F CB -0.467 38.528 39.000 -0.008 0.000 0.987 134 F HN -0.037 nan 8.300 nan 0.000 0.475 135 R N 0.418 120.925 120.500 0.012 0.000 2.091 135 R HA -0.164 4.176 4.340 0.000 0.000 0.238 135 R C 2.301 178.552 176.300 -0.082 0.000 1.136 135 R CA 1.483 57.533 56.100 -0.082 0.000 0.959 135 R CB -0.722 29.584 30.300 0.009 0.000 0.856 135 R HN 0.401 nan 8.270 nan 0.000 0.437 136 A N 1.041 123.844 122.820 -0.028 0.000 1.898 136 A HA -0.094 4.226 4.320 0.000 0.000 0.216 136 A C 2.221 179.792 177.584 -0.021 0.000 1.181 136 A CA 1.064 53.087 52.037 -0.023 0.000 0.620 136 A CB -0.452 18.549 19.000 0.002 0.000 0.819 136 A HN 0.346 nan 8.150 nan 0.000 0.442 137 L N -2.097 119.119 121.223 -0.013 0.000 2.017 137 L HA -0.202 4.138 4.340 0.000 0.000 0.208 137 L C 2.620 179.488 176.870 -0.004 0.000 1.073 137 L CA 1.418 56.253 54.840 -0.008 0.000 0.745 137 L CB -0.493 41.575 42.059 0.015 0.000 0.894 137 L HN 0.729 nan 8.230 nan 0.000 0.432 138 W N 1.576 122.703 121.300 -0.288 0.000 2.354 138 W HA -0.176 4.484 4.660 0.000 0.000 0.315 138 W C 2.719 179.107 176.519 -0.218 0.000 1.206 138 W CA 1.438 58.609 57.345 -0.290 0.000 1.290 138 W CB -0.566 28.637 29.460 -0.429 0.000 1.152 138 W HN 0.018 nan 8.180 nan 0.000 0.489 139 R N -0.402 120.078 120.500 -0.034 0.000 2.091 139 R HA -0.174 4.166 4.340 0.000 0.000 0.238 139 R C 2.298 178.551 176.300 -0.078 0.000 1.136 139 R CA 1.567 57.592 56.100 -0.124 0.000 0.959 139 R CB -0.352 29.864 30.300 -0.140 0.000 0.856 139 R HN -0.058 nan 8.270 nan 0.000 0.437 140 R N 0.160 120.625 120.500 -0.058 0.000 2.092 140 R HA 0.007 4.347 4.340 0.000 0.000 0.231 140 R C 2.138 178.379 176.300 -0.100 0.000 1.119 140 R CA 1.398 57.462 56.100 -0.060 0.000 0.970 140 R CB -0.778 29.505 30.300 -0.029 0.000 0.864 140 R HN 0.240 nan 8.270 nan 0.000 0.440 141 A N 1.142 123.878 122.820 -0.140 0.000 1.972 141 A HA -0.163 4.157 4.320 0.000 0.000 0.219 141 A C 2.016 179.439 177.584 -0.269 0.000 1.169 141 A CA 1.388 53.262 52.037 -0.271 0.000 0.635 141 A CB -0.265 18.374 19.000 -0.602 0.000 0.810 141 A HN 0.356 nan 8.150 nan 0.000 0.446 142 E N -0.455 119.661 120.200 -0.139 0.000 2.072 142 E HA -0.011 4.339 4.350 0.000 0.000 0.190 142 E C 2.392 178.961 176.600 -0.052 0.000 0.982 142 E CA 0.708 57.117 56.400 0.015 0.000 0.803 142 E CB -0.237 29.499 29.700 0.060 0.000 0.755 142 E HN 0.604 nan 8.360 nan 0.000 0.453 143 A N 1.454 124.220 122.820 -0.090 0.000 1.865 143 A HA -0.172 4.148 4.320 0.000 0.000 0.217 143 A C 2.139 179.627 177.584 -0.161 0.000 1.191 143 A CA 1.168 53.146 52.037 -0.098 0.000 0.623 143 A CB -0.789 18.161 19.000 -0.082 0.000 0.826 143 A HN 0.161 nan 8.150 nan 0.000 0.444 144 L N -0.788 120.275 121.223 -0.268 0.000 2.456 144 L HA 0.030 4.370 4.340 0.000 0.000 0.224 144 L C 1.697 178.181 176.870 -0.644 0.000 1.148 144 L CA 0.525 55.043 54.840 -0.537 0.000 0.825 144 L CB -0.790 40.765 42.059 -0.841 0.000 0.937 144 L HN 0.657 nan 8.230 nan 0.000 0.450 145 G N -0.459 108.150 108.800 -0.319 0.000 2.221 145 G HA2 -0.319 3.641 3.960 0.000 0.000 0.265 145 G HA3 -0.319 3.641 3.960 0.000 0.000 0.265 145 G C -0.039 174.869 174.900 0.013 0.000 1.041 145 G CA -0.194 44.836 45.100 -0.117 0.000 0.807 145 G HN 0.433 nan 8.290 nan 0.000 0.502 146 Y N 0.557 120.915 120.300 0.097 0.000 2.313 146 Y HA 0.389 4.939 4.550 0.000 0.000 0.332 146 Y C -1.341 174.689 175.900 0.217 0.000 1.071 146 Y CA -2.448 55.720 58.100 0.114 0.000 1.169 146 Y CB 1.289 39.793 38.460 0.073 0.000 1.192 146 Y HN 0.050 nan 8.280 nan 0.000 0.487 147 P HA -0.034 nan 4.420 nan 0.000 0.262 147 P C -1.021 176.438 177.300 0.264 0.000 1.199 147 P CA 0.865 64.107 63.100 0.237 0.000 0.763 147 P CB 0.392 32.172 31.700 0.133 0.000 0.790 148 H N 2.266 121.382 119.070 0.075 0.000 2.977 148 H HA 0.629 5.185 4.556 0.000 0.000 0.350 148 H C -0.727 174.600 175.328 -0.002 0.000 1.238 148 H CA -1.073 54.998 56.048 0.039 0.000 1.124 148 H CB 1.413 31.204 29.762 0.047 0.000 1.866 148 H HN 0.214 nan 8.280 nan 0.000 0.550 149 R N 0.540 121.013 120.500 -0.044 0.000 2.744 149 R HA 0.548 4.888 4.340 0.000 0.000 0.279 149 R C -1.138 175.090 176.300 -0.121 0.000 0.977 149 R CA -1.101 54.920 56.100 -0.132 0.000 0.906 149 R CB 2.715 32.974 30.300 -0.069 0.000 1.197 149 R HN 0.459 nan 8.270 nan 0.000 0.463 150 V N 1.516 121.292 119.914 -0.230 0.000 2.409 150 V HA 0.849 4.969 4.120 0.000 0.000 0.291 150 V C 0.465 176.460 176.094 -0.164 0.000 1.020 150 V CA -0.283 61.840 62.300 -0.295 0.000 0.848 150 V CB 1.444 32.782 31.823 -0.808 0.000 0.990 150 V HN 1.010 nan 8.190 nan 0.000 0.430 151 G N 3.716 112.475 108.800 -0.069 0.000 2.356 151 G HA2 0.395 4.355 3.960 0.000 0.000 0.281 151 G HA3 0.395 4.355 3.960 0.000 0.000 0.281 151 G C -1.601 173.277 174.900 -0.036 0.000 1.246 151 G CA -0.965 44.104 45.100 -0.052 0.000 0.889 151 G HN 0.536 nan 8.290 nan 0.000 0.486 152 L N 0.651 121.848 121.223 -0.045 0.000 2.395 152 L HA 0.650 4.990 4.340 0.000 0.000 0.269 152 L C 0.746 177.559 176.870 -0.095 0.000 1.133 152 L CA -0.821 53.983 54.840 -0.060 0.000 0.812 152 L CB 1.302 43.325 42.059 -0.060 0.000 1.125 152 L HN 0.646 nan 8.230 nan 0.000 0.452 153 V N -0.503 119.332 119.914 -0.132 0.000 3.126 153 V HA 0.975 5.095 4.120 0.000 0.000 0.314 153 V C -0.512 175.369 176.094 -0.355 0.000 1.138 153 V CA -0.828 61.340 62.300 -0.221 0.000 1.034 153 V CB 1.816 33.551 31.823 -0.146 0.000 1.075 153 V HN 0.810 nan 8.190 nan 0.000 0.442 154 A N 0.943 123.424 122.820 -0.565 0.000 2.343 154 A HA 0.810 5.130 4.320 0.000 0.000 0.308 154 A C -0.172 177.151 177.584 -0.435 0.000 1.092 154 A CA -0.469 51.164 52.037 -0.673 0.000 0.751 154 A CB 1.384 19.620 19.000 -1.273 0.000 1.203 154 A HN 0.993 nan 8.150 nan 0.000 0.452 155 S N 2.063 117.588 115.700 -0.292 0.000 2.422 155 S HA 0.457 4.927 4.470 0.000 0.000 0.298 155 S C -0.046 174.488 174.600 -0.111 0.000 1.118 155 S CA -0.527 57.572 58.200 -0.169 0.000 1.083 155 S CB 0.527 63.630 63.200 -0.161 0.000 0.971 155 S HN 0.796 nan 8.310 nan 0.000 0.478 156 E N 1.968 122.151 120.200 -0.028 0.000 2.299 156 E HA 0.524 4.874 4.350 0.000 0.000 0.260 156 E C -0.830 175.783 176.600 0.023 0.000 0.944 156 E CA -0.892 55.515 56.400 0.013 0.000 0.815 156 E CB 0.941 30.691 29.700 0.083 0.000 1.252 156 E HN 0.194 nan 8.360 nan 0.000 0.418 157 D N 0.077 120.494 120.400 0.028 0.000 2.394 157 D HA 0.143 4.783 4.640 0.000 0.000 0.226 157 D C 0.058 176.391 176.300 0.056 0.000 0.990 157 D CA 0.617 54.636 54.000 0.033 0.000 0.902 157 D CB 0.444 41.258 40.800 0.024 0.000 1.038 157 D HN 0.494 nan 8.370 nan 0.000 0.499 158 A N 0.670 123.524 122.820 0.057 0.000 2.582 158 A HA 0.242 4.562 4.320 0.000 0.000 0.336 158 A C 0.567 178.187 177.584 0.060 0.000 1.445 158 A CA -0.545 51.538 52.037 0.077 0.000 0.997 158 A CB -0.648 18.390 19.000 0.065 0.000 1.148 158 A HN 0.065 nan 8.150 nan 0.000 0.514 159 F N 2.209 122.099 119.950 -0.100 0.000 2.087 159 F HA -0.263 4.264 4.527 0.000 0.000 0.299 159 F C 1.191 176.794 175.800 -0.329 0.000 1.100 159 F CA 2.240 60.087 58.000 -0.255 0.000 1.226 159 F CB -0.109 38.655 39.000 -0.393 0.000 0.983 159 F HN 0.675 nan 8.300 nan 0.000 0.479 160 Y N -0.826 119.550 120.300 0.127 0.000 2.470 160 Y HA 0.302 4.852 4.550 0.000 0.000 0.284 160 Y C 1.824 177.699 175.900 -0.041 0.000 1.188 160 Y CA 0.049 58.162 58.100 0.021 0.000 1.269 160 Y CB -0.288 38.242 38.460 0.116 0.000 1.094 160 Y HN 0.160 nan 8.280 nan 0.000 0.518 161 A N -0.871 121.974 122.820 0.042 0.000 2.014 161 A HA 0.063 4.383 4.320 0.000 0.000 0.210 161 A C 1.205 178.762 177.584 -0.046 0.000 1.188 161 A CA 0.281 52.329 52.037 0.019 0.000 0.731 161 A CB -0.382 18.637 19.000 0.031 0.000 0.858 161 A HN 0.123 nan 8.150 nan 0.000 0.464 162 T N 2.465 116.937 114.554 -0.137 0.000 2.853 162 T HA 0.385 4.735 4.350 0.000 0.000 0.298 162 T C 0.506 175.084 174.700 -0.204 0.000 0.978 162 T CA 0.635 62.610 62.100 -0.208 0.000 1.152 162 T CB 0.497 69.109 68.868 -0.425 0.000 0.914 162 T HN 0.564 nan 8.240 nan 0.000 0.539 163 T N 1.444 115.917 114.554 -0.135 0.000 2.927 163 T HA 0.401 4.751 4.350 0.000 0.000 0.281 163 T C -1.974 172.657 174.700 -0.115 0.000 0.998 163 T CA -2.256 59.782 62.100 -0.103 0.000 1.019 163 T CB 1.356 70.194 68.868 -0.051 0.000 1.061 163 T HN 0.092 nan 8.240 nan 0.000 0.518 164 P HA 0.034 nan 4.420 nan 0.000 0.218 164 P C 1.815 179.098 177.300 -0.028 0.000 1.148 164 P CA 1.789 64.850 63.100 -0.066 0.000 0.822 164 P CB -0.207 31.466 31.700 -0.045 0.000 0.784 165 E N 0.740 120.927 120.200 -0.021 0.000 2.051 165 E HA -0.252 4.098 4.350 0.000 0.000 0.192 165 E C 1.852 178.461 176.600 0.015 0.000 0.991 165 E CA 1.563 57.961 56.400 -0.003 0.000 0.799 165 E CB -1.543 28.152 29.700 -0.009 0.000 0.748 165 E HN 0.464 nan 8.360 nan 0.000 0.449 166 E N 0.015 120.223 120.200 0.014 0.000 2.106 166 E HA 0.013 4.363 4.350 0.000 0.000 0.192 166 E C 2.510 179.226 176.600 0.192 0.000 0.984 166 E CA 0.756 57.198 56.400 0.069 0.000 0.806 166 E CB -0.194 29.555 29.700 0.081 0.000 0.750 166 E HN 0.525 nan 8.360 nan 0.000 0.458 167 A N 1.768 124.643 122.820 0.091 0.000 1.877 167 A HA -0.200 4.120 4.320 0.000 0.000 0.216 167 A C 2.101 179.853 177.584 0.279 0.000 1.186 167 A CA 1.318 53.458 52.037 0.172 0.000 0.620 167 A CB -0.402 18.554 19.000 -0.074 0.000 0.822 167 A HN 0.069 nan 8.150 nan 0.000 0.443 168 R N -0.676 119.910 120.500 0.144 0.000 2.120 168 R HA -0.074 4.266 4.340 0.000 0.000 0.234 168 R C 2.451 178.834 176.300 0.137 0.000 1.123 168 R CA 1.090 57.263 56.100 0.122 0.000 0.975 168 R CB -0.428 29.909 30.300 0.061 0.000 0.866 168 R HN 0.536 nan 8.270 nan 0.000 0.446 169 A N 0.205 123.093 122.820 0.115 0.000 1.902 169 A HA -0.169 4.151 4.320 0.000 0.000 0.217 169 A C 1.746 179.423 177.584 0.154 0.000 1.181 169 A CA 0.965 53.041 52.037 0.066 0.000 0.623 169 A CB -0.804 18.153 19.000 -0.072 0.000 0.818 169 A HN 0.447 nan 8.150 nan 0.000 0.443 170 W N -0.303 121.138 121.300 0.235 0.000 2.402 170 W HA -0.012 4.648 4.660 0.000 0.000 0.286 170 W C 2.671 179.322 176.519 0.219 0.000 1.221 170 W CA 1.082 58.574 57.345 0.245 0.000 1.257 170 W CB 0.019 29.633 29.460 0.256 0.000 1.120 170 W HN 0.403 nan 8.180 nan 0.000 0.551 171 A N 0.549 123.604 122.820 0.391 0.000 1.972 171 A HA -0.195 4.125 4.320 0.000 0.000 0.219 171 A C 1.858 179.528 177.584 0.143 0.000 1.169 171 A CA 1.398 53.573 52.037 0.230 0.000 0.635 171 A CB -0.621 18.480 19.000 0.169 0.000 0.810 171 A HN 0.334 nan 8.150 nan 0.000 0.446 172 R N -2.102 118.465 120.500 0.112 0.000 2.237 172 R HA -0.080 4.260 4.340 0.000 0.000 0.219 172 R C 0.470 176.604 176.300 -0.277 0.000 1.080 172 R CA 1.129 57.172 56.100 -0.095 0.000 0.995 172 R CB -0.254 29.942 30.300 -0.173 0.000 0.875 172 R HN 0.699 nan 8.270 nan 0.000 0.462 173 Y N -0.872 119.470 120.300 0.070 0.000 2.524 173 Y HA 0.262 4.812 4.550 0.000 0.000 0.266 173 Y C 1.411 177.369 175.900 0.097 0.000 1.180 173 Y CA 0.222 58.373 58.100 0.084 0.000 1.244 173 Y CB 1.186 39.717 38.460 0.119 0.000 1.125 173 Y HN 0.208 nan 8.280 nan 0.000 0.524 174 G N -0.375 108.513 108.800 0.146 0.000 2.176 174 G HA2 -0.262 3.698 3.960 0.000 0.000 0.232 174 G HA3 -0.262 3.698 3.960 0.000 0.000 0.232 174 G C -0.126 174.818 174.900 0.074 0.000 0.986 174 G CA -0.027 45.126 45.100 0.088 0.000 0.643 174 G HN 0.062 nan 8.290 nan 0.000 0.522 175 V N 2.404 122.390 119.914 0.120 0.000 2.446 175 V HA 0.296 4.416 4.120 0.000 0.000 0.276 175 V C 1.893 177.990 176.094 0.006 0.000 1.030 175 V CA 0.439 62.736 62.300 -0.004 0.000 1.033 175 V CB 1.129 32.904 31.823 -0.081 0.000 0.993 175 V HN 0.328 nan 8.190 nan 0.000 0.477 176 L N 4.153 125.354 121.223 -0.037 0.000 2.162 176 L HA 0.370 4.710 4.340 0.000 0.000 0.205 176 L C 0.991 177.872 176.870 0.019 0.000 1.086 176 L CA 1.201 56.041 54.840 -0.001 0.000 0.778 176 L CB -0.088 41.962 42.059 -0.015 0.000 0.928 176 L HN 0.778 nan 8.230 nan 0.000 0.446 177 A N -1.446 121.349 122.820 -0.043 0.000 2.599 177 A HA 0.657 4.977 4.320 0.000 0.000 0.290 177 A C -1.838 175.684 177.584 -0.102 0.000 1.101 177 A CA -0.501 51.559 52.037 0.038 0.000 0.674 177 A CB 0.851 19.876 19.000 0.041 0.000 1.277 177 A HN -0.085 nan 8.150 nan 0.000 0.419 178 F N 0.551 120.452 119.950 -0.082 0.000 2.480 178 F HA 0.659 5.186 4.527 0.000 0.000 0.329 178 F C 0.596 176.344 175.800 -0.086 0.000 1.091 178 F CA -0.000 57.931 58.000 -0.115 0.000 0.972 178 F CB 2.262 41.176 39.000 -0.144 0.000 1.150 178 F HN 0.832 nan 8.300 nan 0.000 0.467 179 E N 0.479 120.711 120.200 0.053 0.000 2.391 179 E HA 0.608 4.958 4.350 0.000 0.000 0.256 179 E C -1.101 175.505 176.600 0.011 0.000 0.975 179 E CA -0.811 55.608 56.400 0.030 0.000 0.881 179 E CB 1.443 31.130 29.700 -0.022 0.000 1.728 179 E HN 0.467 nan 8.360 nan 0.000 0.446 180 M N -0.241 119.353 119.600 -0.009 0.000 2.848 180 M HA 0.380 4.860 4.480 0.000 0.000 0.420 180 M C -0.580 175.686 176.300 -0.056 0.000 1.304 180 M CA 0.163 55.452 55.300 -0.018 0.000 0.844 180 M CB 0.720 33.332 32.600 0.019 0.000 1.451 180 M HN 0.549 nan 8.290 nan 0.000 0.511 181 E N -0.123 120.017 120.200 -0.099 0.000 2.652 181 E HA 0.303 4.653 4.350 0.000 0.000 0.197 181 E C 1.756 178.225 176.600 -0.218 0.000 0.936 181 E CA 0.628 56.955 56.400 -0.122 0.000 1.638 181 E CB 0.032 29.676 29.700 -0.094 0.000 1.884 181 E HN 0.310 nan 8.360 nan 0.000 1.005 182 A N 1.416 124.043 122.820 -0.323 0.000 1.892 182 A HA -0.291 4.029 4.320 0.000 0.000 0.218 182 A C 2.267 179.388 177.584 -0.773 0.000 1.188 182 A CA 2.671 54.306 52.037 -0.671 0.000 0.631 182 A CB -1.117 17.454 19.000 -0.715 0.000 0.822 182 A HN 0.329 nan 8.150 nan 0.000 0.447 183 S N 0.371 115.826 115.700 -0.408 0.000 2.365 183 S HA -0.119 4.351 4.470 0.000 0.000 0.225 183 S C 2.124 176.663 174.600 -0.100 0.000 1.039 183 S CA 1.853 59.935 58.200 -0.197 0.000 1.033 183 S CB -0.964 62.182 63.200 -0.090 0.000 0.887 183 S HN 1.115 nan 8.310 nan 0.000 0.447 184 A N 1.710 124.469 122.820 -0.102 0.000 1.930 184 A HA 0.122 4.442 4.320 0.000 0.000 0.217 184 A C 2.262 179.807 177.584 -0.066 0.000 1.175 184 A CA 1.495 53.501 52.037 -0.051 0.000 0.627 184 A CB -0.876 18.117 19.000 -0.012 0.000 0.815 184 A HN 0.557 nan 8.150 nan 0.000 0.443 185 L N -0.752 120.403 121.223 -0.114 0.000 2.017 185 L HA -0.096 4.244 4.340 0.000 0.000 0.208 185 L C 2.280 179.224 176.870 0.124 0.000 1.073 185 L CA 1.936 56.751 54.840 -0.043 0.000 0.745 185 L CB -0.773 41.225 42.059 -0.102 0.000 0.894 185 L HN 0.472 nan 8.230 nan 0.000 0.432 186 F N -1.442 118.507 119.950 -0.001 0.000 2.134 186 F HA -0.251 4.276 4.527 0.000 0.000 0.299 186 F C 2.359 178.186 175.800 0.045 0.000 1.097 186 F CA 0.656 58.665 58.000 0.016 0.000 1.264 186 F CB -0.327 38.680 39.000 0.012 0.000 1.001 186 F HN 0.256 nan 8.300 nan 0.000 0.479 187 L N 0.756 122.121 121.223 0.237 0.000 2.017 187 L HA -0.183 4.157 4.340 0.000 0.000 0.208 187 L C 2.023 178.859 176.870 -0.057 0.000 1.073 187 L CA 1.688 56.586 54.840 0.097 0.000 0.745 187 L CB -0.817 41.202 42.059 -0.066 0.000 0.894 187 L HN 0.080 nan 8.230 nan 0.000 0.432 188 L N -0.615 120.544 121.223 -0.107 0.000 2.131 188 L HA -0.100 4.240 4.340 0.000 0.000 0.210 188 L C 2.498 179.339 176.870 -0.048 0.000 1.092 188 L CA 1.020 55.769 54.840 -0.152 0.000 0.759 188 L CB -1.285 40.683 42.059 -0.152 0.000 0.903 188 L HN 0.492 nan 8.230 nan 0.000 0.435 189 G N -0.283 108.535 108.800 0.029 0.000 2.446 189 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 189 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 189 G C 1.737 176.652 174.900 0.025 0.000 1.168 189 G CA 0.321 45.449 45.100 0.045 0.000 0.771 189 G HN 0.139 nan 8.290 nan 0.000 0.551 190 R N -0.125 120.399 120.500 0.040 0.000 2.066 190 R HA 0.139 4.479 4.340 0.000 0.000 0.232 190 R C 2.731 179.030 176.300 -0.001 0.000 1.131 190 R CA 0.966 57.087 56.100 0.037 0.000 0.955 190 R CB -0.926 29.435 30.300 0.102 0.000 0.851 190 R HN 0.417 nan 8.270 nan 0.000 0.432 191 M N 0.353 119.927 119.600 -0.043 0.000 2.108 191 M HA -0.140 4.340 4.480 0.000 0.000 0.261 191 M C 1.533 177.803 176.300 -0.049 0.000 1.066 191 M CA 1.619 56.875 55.300 -0.073 0.000 1.107 191 M CB -0.058 32.447 32.600 -0.158 0.000 1.356 191 M HN -0.111 nan 8.290 nan 0.000 0.406 192 R N -0.113 120.360 120.500 -0.045 0.000 2.334 192 R HA 0.234 4.574 4.340 0.000 0.000 0.216 192 R C 0.951 177.245 176.300 -0.010 0.000 0.905 192 R CA 0.589 56.673 56.100 -0.026 0.000 1.064 192 R CB -0.579 29.704 30.300 -0.027 0.000 1.046 192 R HN 0.573 nan 8.270 nan 0.000 0.508 193 G N 1.349 110.146 108.800 -0.005 0.000 2.198 193 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 193 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 193 G C 0.257 175.161 174.900 0.007 0.000 1.025 193 G CA 0.569 45.670 45.100 0.002 0.000 0.769 193 G HN 0.290 nan 8.290 nan 0.000 0.507 194 V N -3.988 115.933 119.914 0.011 0.000 3.096 194 V HA 0.885 5.005 4.120 0.000 0.000 0.319 194 V C 0.393 176.502 176.094 0.025 0.000 1.103 194 V CA -1.897 60.413 62.300 0.018 0.000 1.016 194 V CB 1.574 33.410 31.823 0.020 0.000 1.090 194 V HN 0.295 nan 8.190 nan 0.000 0.449 195 R N 1.574 122.091 120.500 0.029 0.000 2.229 195 R HA 0.636 4.976 4.340 0.000 0.000 0.328 195 R C -0.114 176.218 176.300 0.053 0.000 1.009 195 R CA -0.039 56.081 56.100 0.033 0.000 0.864 195 R CB 1.458 31.776 30.300 0.030 0.000 1.085 195 R HN 1.059 nan 8.270 nan 0.000 0.453 196 T N -0.965 113.627 114.554 0.064 0.000 2.930 196 T HA 0.867 5.217 4.350 0.000 0.000 0.290 196 T C 0.114 174.891 174.700 0.128 0.000 1.052 196 T CA -0.872 61.305 62.100 0.127 0.000 1.017 196 T CB 2.443 71.445 68.868 0.224 0.000 1.137 196 T HN 0.637 nan 8.240 nan 0.000 0.511 197 G N -0.771 108.175 108.800 0.243 0.000 2.623 197 G HA2 0.787 4.747 3.960 0.000 0.000 0.290 197 G HA3 0.787 4.747 3.960 0.000 0.000 0.290 197 G C -1.776 173.349 174.900 0.375 0.000 1.437 197 G CA -0.499 44.764 45.100 0.272 0.000 0.798 197 G HN 1.317 nan 8.290 nan 0.000 0.488 198 A N -0.286 122.754 122.820 0.367 0.000 2.517 198 A HA 0.804 5.124 4.320 0.000 0.000 0.297 198 A C -1.493 176.193 177.584 0.172 0.000 1.050 198 A CA -0.466 51.713 52.037 0.237 0.000 0.694 198 A CB 1.531 20.648 19.000 0.195 0.000 1.277 198 A HN 1.575 nan 8.150 nan 0.000 0.400 199 I N 2.394 123.021 120.570 0.095 0.000 2.619 199 I HA 0.709 4.879 4.170 0.000 0.000 0.292 199 I C -1.708 174.434 176.117 0.041 0.000 1.100 199 I CA -0.979 60.362 61.300 0.068 0.000 1.043 199 I CB 1.512 39.541 38.000 0.049 0.000 1.239 199 I HN 0.686 nan 8.210 nan 0.000 0.420 200 L N 6.508 127.752 121.223 0.036 0.000 2.309 200 L HA 0.872 5.212 4.340 0.000 0.000 0.261 200 L C -0.611 176.272 176.870 0.021 0.000 1.021 200 L CA -0.881 53.972 54.840 0.021 0.000 0.823 200 L CB 1.944 44.012 42.059 0.014 0.000 1.366 200 L HN 0.624 nan 8.230 nan 0.000 0.423 201 A N 0.839 123.665 122.820 0.010 0.000 2.330 201 A HA 0.668 4.988 4.320 0.000 0.000 0.313 201 A C -0.651 176.937 177.584 0.006 0.000 1.124 201 A CA -0.531 51.509 52.037 0.006 0.000 0.774 201 A CB 1.289 20.283 19.000 -0.010 0.000 1.198 201 A HN 0.357 nan 8.150 nan 0.000 0.465 202 V N 3.423 123.343 119.914 0.011 0.000 2.450 202 V HA 0.100 4.220 4.120 0.000 0.000 0.281 202 V C 1.457 177.555 176.094 0.006 0.000 1.019 202 V CA 1.201 63.509 62.300 0.014 0.000 1.062 202 V CB 0.522 32.356 31.823 0.018 0.000 0.979 202 V HN 1.120 nan 8.190 nan 0.000 0.477 203 S N 3.125 118.830 115.700 0.009 0.000 2.502 203 S HA 0.155 4.625 4.470 0.000 0.000 0.215 203 S C 0.526 175.131 174.600 0.009 0.000 1.009 203 S CA 0.057 58.259 58.200 0.004 0.000 0.908 203 S CB 0.043 63.246 63.200 0.005 0.000 0.801 203 S HN 0.901 nan 8.310 nan 0.000 0.505 204 N N 0.365 119.072 118.700 0.013 0.000 3.261 204 N HA 0.257 4.997 4.740 0.000 0.000 0.248 204 N C -1.923 173.589 175.510 0.003 0.000 1.498 204 N CA -0.822 52.233 53.050 0.008 0.000 0.884 204 N CB 0.823 39.316 38.487 0.011 0.000 1.428 204 N HN 0.094 nan 8.380 nan 0.000 0.517 205 R N 0.142 120.638 120.500 -0.006 0.000 2.532 205 R HA 0.597 4.937 4.340 0.000 0.000 0.295 205 R C 0.257 176.531 176.300 -0.043 0.000 0.968 205 R CA -0.782 55.312 56.100 -0.011 0.000 0.916 205 R CB 1.677 31.974 30.300 -0.005 0.000 1.124 205 R HN 0.465 nan 8.270 nan 0.000 0.463 216 V N 0.987 120.880 119.914 -0.035 0.000 2.323 216 V HA -0.094 4.026 4.120 0.000 0.000 0.244 216 V C 2.221 178.290 176.094 -0.041 0.000 1.041 216 V CA 1.739 64.021 62.300 -0.030 0.000 1.025 216 V CB -0.482 31.329 31.823 -0.020 0.000 0.656 216 V HN 0.344 nan 8.190 nan 0.000 0.451 217 L N 0.140 121.333 121.223 -0.050 0.000 2.109 217 L HA -0.079 4.261 4.340 0.000 0.000 0.207 217 L C 2.394 179.209 176.870 -0.091 0.000 1.086 217 L CA 1.875 56.679 54.840 -0.060 0.000 0.760 217 L CB -0.773 41.251 42.059 -0.059 0.000 0.910 217 L HN 0.323 nan 8.230 nan 0.000 0.437 218 Q N 0.118 119.849 119.800 -0.114 0.000 2.124 218 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 218 Q C 2.137 178.066 176.000 -0.118 0.000 0.977 218 Q CA 2.055 57.755 55.803 -0.172 0.000 0.850 218 Q CB -0.269 28.359 28.738 -0.183 0.000 0.901 218 Q HN 0.623 nan 8.270 nan 0.000 0.429 219 E N -0.918 119.239 120.200 -0.071 0.000 2.106 219 E HA -0.053 4.297 4.350 0.000 0.000 0.192 219 E C 1.797 178.350 176.600 -0.079 0.000 0.984 219 E CA 1.560 57.929 56.400 -0.052 0.000 0.806 219 E CB -0.920 28.750 29.700 -0.050 0.000 0.750 219 E HN 0.425 nan 8.360 nan 0.000 0.458 220 G N 0.210 108.964 108.800 -0.077 0.000 2.418 220 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 220 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 220 G C 1.727 176.595 174.900 -0.053 0.000 1.158 220 G CA 1.083 46.138 45.100 -0.074 0.000 0.771 220 G HN 0.254 nan 8.290 nan 0.000 0.545 221 V N 0.677 120.560 119.914 -0.051 0.000 2.287 221 V HA -0.192 3.928 4.120 0.000 0.000 0.248 221 V C 2.796 178.952 176.094 0.103 0.000 1.053 221 V CA 2.190 64.477 62.300 -0.022 0.000 1.027 221 V CB -0.500 31.242 31.823 -0.135 0.000 0.646 221 V HN 0.384 nan 8.190 nan 0.000 0.447 222 R N 0.036 120.634 120.500 0.163 0.000 2.073 222 R HA -0.164 4.176 4.340 0.000 0.000 0.234 222 R C 2.592 179.025 176.300 0.221 0.000 1.134 222 R CA 1.737 58.087 56.100 0.417 0.000 0.952 222 R CB -0.176 30.352 30.300 0.381 0.000 0.850 222 R HN 0.465 nan 8.270 nan 0.000 0.433 223 R N 0.143 120.622 120.500 -0.035 0.000 2.081 223 R HA -0.149 4.191 4.340 0.000 0.000 0.235 223 R C 2.439 178.744 176.300 0.008 0.000 1.131 223 R CA 1.836 57.797 56.100 -0.231 0.000 0.960 223 R CB -0.468 29.377 30.300 -0.759 0.000 0.856 223 R HN 0.354 nan 8.270 nan 0.000 0.436 224 M N 0.883 120.482 119.600 -0.001 0.000 2.080 224 M HA -0.170 4.310 4.480 0.000 0.000 0.260 224 M C 1.915 178.202 176.300 -0.021 0.000 1.068 224 M CA 1.761 57.069 55.300 0.013 0.000 1.109 224 M CB 0.016 32.620 32.600 0.007 0.000 1.342 224 M HN -0.018 nan 8.290 nan 0.000 0.405 225 V N 0.674 120.552 119.914 -0.061 0.000 2.358 225 V HA -0.253 3.867 4.120 0.000 0.000 0.246 225 V C 2.319 178.190 176.094 -0.372 0.000 1.047 225 V CA 2.316 64.451 62.300 -0.276 0.000 1.035 225 V CB -1.038 30.500 31.823 -0.475 0.000 0.658 225 V HN 0.613 nan 8.190 nan 0.000 0.452 226 E N 0.183 120.288 120.200 -0.160 0.000 2.085 226 E HA -0.208 4.142 4.350 0.000 0.000 0.194 226 E C 2.207 178.812 176.600 0.008 0.000 0.994 226 E CA 1.760 58.171 56.400 0.019 0.000 0.801 226 E CB -0.038 29.862 29.700 0.333 0.000 0.743 226 E HN 0.420 nan 8.360 nan 0.000 0.453 227 V N 1.165 121.114 119.914 0.059 0.000 2.295 227 V HA -0.281 3.839 4.120 0.000 0.000 0.246 227 V C 2.451 178.527 176.094 -0.030 0.000 1.049 227 V CA 1.848 64.171 62.300 0.039 0.000 1.024 227 V CB -0.806 31.056 31.823 0.065 0.000 0.648 227 V HN 0.447 nan 8.190 nan 0.000 0.447 228 A N -0.257 122.519 122.820 -0.073 0.000 1.877 228 A HA -0.163 4.157 4.320 0.000 0.000 0.216 228 A C 2.223 179.723 177.584 -0.140 0.000 1.186 228 A CA 1.852 53.836 52.037 -0.088 0.000 0.620 228 A CB -0.558 18.383 19.000 -0.098 0.000 0.822 228 A HN 0.495 nan 8.150 nan 0.000 0.443 229 L N -0.583 120.474 121.223 -0.276 0.000 2.017 229 L HA -0.188 4.152 4.340 0.000 0.000 0.208 229 L C 2.682 179.425 176.870 -0.212 0.000 1.073 229 L CA 1.402 55.977 54.840 -0.442 0.000 0.745 229 L CB -0.582 40.852 42.059 -1.043 0.000 0.894 229 L HN 0.357 nan 8.230 nan 0.000 0.432 230 E N 0.157 120.313 120.200 -0.074 0.000 2.110 230 E HA -0.190 4.160 4.350 0.000 0.000 0.193 230 E C 2.260 178.886 176.600 0.043 0.000 0.988 230 E CA 1.353 57.803 56.400 0.083 0.000 0.804 230 E CB -0.180 29.574 29.700 0.089 0.000 0.745 230 E HN 0.493 nan 8.360 nan 0.000 0.458 231 A N 1.420 124.242 122.820 0.003 0.000 1.873 231 A HA -0.132 4.188 4.320 0.000 0.000 0.215 231 A C 2.572 180.165 177.584 0.015 0.000 1.186 231 A CA 1.805 53.846 52.037 0.007 0.000 0.616 231 A CB -0.865 18.135 19.000 0.001 0.000 0.823 231 A HN 0.204 nan 8.150 nan 0.000 0.442 232 V N -2.398 117.519 119.914 0.005 0.000 2.490 232 V HA -0.184 3.936 4.120 0.000 0.000 0.250 232 V C 2.177 178.294 176.094 0.037 0.000 1.061 232 V CA 1.929 64.240 62.300 0.018 0.000 1.064 232 V CB -0.978 30.848 31.823 0.005 0.000 0.670 232 V HN 0.249 nan 8.190 nan 0.000 0.461 233 L N 0.413 121.670 121.223 0.057 0.000 2.201 233 L HA 0.006 4.346 4.340 0.000 0.000 0.212 233 L C 2.642 179.543 176.870 0.052 0.000 1.105 233 L CA 1.626 56.513 54.840 0.078 0.000 0.775 233 L CB -0.876 41.262 42.059 0.132 0.000 0.913 233 L HN 0.369 nan 8.230 nan 0.000 0.440 234 E N -0.646 119.578 120.200 0.040 0.000 2.358 234 E HA 0.023 4.373 4.350 0.000 0.000 0.195 234 E C 0.672 177.285 176.600 0.021 0.000 1.010 234 E CA 0.466 56.881 56.400 0.025 0.000 0.856 234 E CB -0.012 29.697 29.700 0.015 0.000 0.795 234 E HN 0.385 nan 8.360 nan 0.000 0.504 235 V N 0.000 119.929 119.914 0.026 0.000 2.409 235 V HA 0.000 4.120 4.120 0.000 0.000 0.244 235 V CA 0.000 62.314 62.300 0.024 0.000 1.235 235 V CB 0.000 31.839 31.823 0.027 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556