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 2gdd_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.126 176.117 0.015 0.000 1.063 16 I CA 0.000 61.302 61.300 0.003 0.000 1.566 16 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 17 V N 4.935 124.856 119.914 0.012 0.000 2.465 17 V HA 0.869 4.989 4.120 -0.000 0.000 0.279 17 V C 0.930 177.027 176.094 0.004 0.000 1.045 17 V CA 0.659 62.967 62.300 0.012 0.000 0.938 17 V CB 0.907 32.735 31.823 0.009 0.000 0.986 17 V HN 1.158 nan 8.190 nan 0.000 0.467 18 G N 3.424 112.229 108.800 0.009 0.000 2.741 18 G HA2 0.376 4.336 3.960 -0.000 0.000 0.222 18 G HA3 0.376 4.336 3.960 -0.000 0.000 0.222 18 G C 0.441 175.352 174.900 0.017 0.000 1.364 18 G CA -0.413 44.691 45.100 0.006 0.000 0.866 18 G HN 2.392 nan 8.290 nan 0.000 0.555 19 G N -1.428 107.387 108.800 0.025 0.000 2.697 19 G HA2 0.438 4.398 3.960 -0.000 0.000 0.240 19 G HA3 0.438 4.398 3.960 -0.000 0.000 0.240 19 G C -0.032 174.912 174.900 0.073 0.000 1.346 19 G CA 1.458 46.598 45.100 0.067 0.000 0.887 19 G HN 2.644 nan 8.290 nan 0.000 0.569 20 Q N -1.967 117.891 119.800 0.097 0.000 2.814 20 Q HA 0.689 5.029 4.340 -0.000 0.000 0.322 20 Q C -0.331 175.703 176.000 0.057 0.000 0.861 20 Q CA -0.648 55.197 55.803 0.071 0.000 0.773 20 Q CB 1.139 29.922 28.738 0.075 0.000 1.423 20 Q HN 0.831 nan 8.270 nan 0.000 0.495 21 E N 0.068 120.288 120.200 0.034 0.000 2.413 21 E HA 0.315 4.665 4.350 -0.000 0.000 0.263 21 E C -0.947 175.658 176.600 0.009 0.000 1.015 21 E CA 0.145 56.547 56.400 0.003 0.000 0.916 21 E CB 0.701 30.402 29.700 0.002 0.000 0.947 21 E HN 0.529 nan 8.360 nan 0.000 0.440 22 A N 5.536 128.350 122.820 -0.010 0.000 2.309 22 A HA 0.429 4.748 4.320 -0.000 0.000 0.298 22 A C -2.333 175.196 177.584 -0.090 0.000 1.165 22 A CA -1.551 50.490 52.037 0.006 0.000 0.821 22 A CB 0.560 19.648 19.000 0.145 0.000 1.102 22 A HN 0.494 nan 8.150 nan 0.000 0.500 23 P HA 0.071 nan 4.420 nan 0.000 0.267 23 P C 0.486 177.673 177.300 -0.189 0.000 1.200 23 P CA -0.114 62.890 63.100 -0.161 0.000 0.772 23 P CB 0.485 32.060 31.700 -0.209 0.000 0.855 24 R N 0.643 121.079 120.500 -0.106 0.000 2.328 24 R HA -0.035 4.305 4.340 -0.000 0.000 0.207 24 R C 0.991 177.252 176.300 -0.066 0.000 1.056 24 R CA 1.267 57.342 56.100 -0.042 0.000 1.016 24 R CB -0.773 29.569 30.300 0.070 0.000 0.872 24 R HN 0.401 nan 8.270 nan 0.000 0.471 25 S N -0.995 114.599 115.700 -0.176 0.000 2.577 25 S HA 0.231 4.701 4.470 -0.000 0.000 0.219 25 S C -0.003 174.325 174.600 -0.454 0.000 0.962 25 S CA -0.527 57.548 58.200 -0.209 0.000 0.921 25 S CB 0.279 63.387 63.200 -0.153 0.000 0.789 25 S HN 0.033 nan 8.310 nan 0.000 0.497 26 K N 0.720 120.714 120.400 -0.676 0.000 2.203 26 K HA 0.543 4.863 4.320 -0.000 0.000 0.251 26 K C -1.005 174.855 176.600 -1.233 0.000 0.944 26 K CA -0.774 54.759 56.287 -1.257 0.000 0.829 26 K CB 0.650 32.097 32.500 -1.755 0.000 1.125 26 K HN 0.391 nan 8.250 nan 0.000 0.430 27 W N 1.662 122.327 121.300 -1.058 0.000 5.158 27 W HA -0.150 4.510 4.660 -0.000 0.000 0.393 27 W C -1.431 174.275 176.519 -1.355 0.000 1.508 27 W CA -0.391 56.093 57.345 -1.436 0.000 0.901 27 W CB -1.459 27.478 29.460 -0.870 0.000 2.676 27 W HN 0.532 nan 8.180 nan 0.000 1.392 28 P HA -0.174 nan 4.420 nan 0.000 0.231 28 P C 1.049 178.033 177.300 -0.527 0.000 1.158 28 P CA 2.145 64.768 63.100 -0.795 0.000 0.763 28 P CB -0.233 30.985 31.700 -0.804 0.000 0.805 29 W N -0.989 120.189 121.300 -0.202 0.000 3.177 29 W HA 0.425 5.085 4.660 -0.000 0.000 0.309 29 W C 0.585 177.084 176.519 -0.033 0.000 1.224 29 W CA -0.632 56.649 57.345 -0.106 0.000 1.718 29 W CB -1.379 28.035 29.460 -0.077 0.000 1.078 29 W HN -0.200 nan 8.180 nan 0.000 0.618 30 Q N 3.083 122.842 119.800 -0.068 0.000 2.300 30 Q HA 0.307 4.647 4.340 -0.000 0.000 0.280 30 Q C -0.139 175.954 176.000 0.156 0.000 1.033 30 Q CA 0.210 56.042 55.803 0.048 0.000 0.903 30 Q CB 0.979 29.627 28.738 -0.149 0.000 1.195 30 Q HN 0.297 nan 8.270 nan 0.000 0.386 31 V N 0.352 120.403 119.914 0.229 0.000 3.141 31 V HA 0.893 5.013 4.120 -0.000 0.000 0.312 31 V C -0.917 175.357 176.094 0.300 0.000 1.157 31 V CA -0.528 61.906 62.300 0.224 0.000 1.041 31 V CB 2.109 34.003 31.823 0.118 0.000 1.071 31 V HN 0.733 nan 8.190 nan 0.000 0.441 32 S N 1.993 117.760 115.700 0.113 0.000 2.502 32 S HA 0.721 5.190 4.470 -0.000 0.000 0.304 32 S C -0.823 173.681 174.600 -0.160 0.000 1.097 32 S CA -0.752 57.448 58.200 0.000 0.000 1.045 32 S CB 0.923 63.935 63.200 -0.314 0.000 1.019 32 S HN 0.852 nan 8.310 nan 0.000 0.481 33 L N 5.116 126.101 121.223 -0.397 0.000 2.292 33 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 33 L C 0.348 176.981 176.870 -0.395 0.000 1.065 33 L CA -0.866 53.673 54.840 -0.502 0.000 0.806 33 L CB 0.741 42.224 42.059 -0.961 0.000 1.175 33 L HN 0.526 nan 8.230 nan 0.000 0.431 34 R N 2.390 122.961 120.500 0.118 0.000 2.637 34 R HA 0.650 4.989 4.340 -0.000 0.000 0.291 34 R C -0.907 175.820 176.300 0.711 0.000 0.963 34 R CA -0.777 55.579 56.100 0.425 0.000 0.901 34 R CB 2.637 33.166 30.300 0.381 0.000 1.160 34 R HN 0.391 nan 8.270 nan 0.000 0.457 35 V N 1.865 122.105 119.914 0.545 0.000 2.769 35 V HA 0.296 4.416 4.120 -0.000 0.000 0.312 35 V C -0.796 175.239 176.094 -0.100 0.000 1.061 35 V CA -0.855 61.564 62.300 0.199 0.000 0.931 35 V CB 1.769 33.473 31.823 -0.199 0.000 1.010 35 V HN 0.839 nan 8.190 nan 0.000 0.433 36 H N 6.028 124.785 119.070 -0.521 0.000 2.955 36 H HA 0.342 4.898 4.556 -0.000 0.000 0.290 36 H C -0.084 174.851 175.328 -0.655 0.000 1.047 36 H CA 0.291 55.679 56.048 -1.100 0.000 1.484 36 H CB -0.128 29.042 29.762 -0.987 0.000 1.501 36 H HN 0.728 nan 8.280 nan 0.000 0.521 37 Y N 1.824 121.937 120.300 -0.311 0.000 3.050 37 Y HA -0.210 4.340 4.550 -0.000 0.000 0.352 37 Y C -0.318 175.443 175.900 -0.230 0.000 1.271 37 Y CA -0.712 57.255 58.100 -0.222 0.000 1.450 37 Y CB 0.038 38.405 38.460 -0.155 0.000 1.297 37 Y HN 0.622 nan 8.280 nan 0.000 0.663 38 W N 3.735 125.091 121.300 0.094 0.000 2.351 38 W HA 0.297 4.957 4.660 -0.000 0.000 0.421 38 W C 0.219 176.827 176.519 0.147 0.000 1.000 38 W CA -0.457 56.931 57.345 0.071 0.000 1.610 38 W CB 0.130 29.676 29.460 0.143 0.000 1.700 38 W HN 0.471 nan 8.180 nan 0.000 0.351 39 M N 2.930 122.529 119.600 -0.002 0.000 2.235 39 M HA 0.162 4.641 4.480 -0.000 0.000 0.351 39 M C 0.277 176.775 176.300 0.330 0.000 1.178 39 M CA -0.514 54.847 55.300 0.102 0.000 1.143 39 M CB 0.556 32.932 32.600 -0.374 0.000 1.530 39 M HN 0.395 nan 8.290 nan 0.000 0.461 40 H N 4.497 123.727 119.070 0.266 0.000 2.803 40 H HA 0.192 4.748 4.556 -0.000 0.000 0.330 40 H C -0.339 175.081 175.328 0.154 0.000 1.057 40 H CA 0.490 56.572 56.048 0.057 0.000 1.458 40 H CB 0.387 30.050 29.762 -0.165 0.000 1.470 40 H HN 0.628 nan 8.280 nan 0.000 0.560 41 F N 0.963 120.693 119.950 -0.366 0.000 2.831 41 F HA 0.444 4.971 4.527 -0.000 0.000 0.334 41 F C -0.492 175.137 175.800 -0.285 0.000 1.071 41 F CA -0.738 57.143 58.000 -0.199 0.000 1.172 41 F CB -0.061 38.879 39.000 -0.100 0.000 1.054 41 F HN 0.455 nan 8.300 nan 0.000 0.572 42 c N 0.294 118.184 118.600 -1.184 0.000 3.275 42 c HA 0.744 5.314 4.570 -0.000 0.000 0.340 42 c C 0.568 174.296 174.090 -0.604 0.000 1.366 42 c CA -0.548 55.349 56.329 -0.719 0.000 1.227 42 c CB 1.179 43.335 42.510 -0.590 0.000 1.512 42 c HN 0.705 nan 8.230 nan 0.000 0.461 43 G N -0.252 108.458 108.800 -0.150 0.000 2.613 43 G HA2 0.854 4.814 3.960 -0.000 0.000 0.303 43 G HA3 0.854 4.814 3.960 -0.000 0.000 0.303 43 G C -0.209 174.680 174.900 -0.018 0.000 1.312 43 G CA 0.198 45.340 45.100 0.070 0.000 1.036 43 G HN 1.507 nan 8.290 nan 0.000 0.513 44 G N -1.660 107.179 108.800 0.064 0.000 2.489 44 G HA2 0.660 4.620 3.960 -0.000 0.000 0.305 44 G HA3 0.660 4.620 3.960 -0.000 0.000 0.305 44 G C -1.019 173.952 174.900 0.119 0.000 1.311 44 G CA 0.432 45.564 45.100 0.054 0.000 0.813 44 G HN 1.667 nan 8.290 nan 0.000 0.480 45 S N -1.290 114.488 115.700 0.130 0.000 2.536 45 S HA 0.613 5.083 4.470 -0.000 0.000 0.271 45 S C -1.447 173.260 174.600 0.178 0.000 1.134 45 S CA -0.651 57.664 58.200 0.192 0.000 0.897 45 S CB 1.898 65.182 63.200 0.141 0.000 1.094 45 S HN 1.318 nan 8.310 nan 0.000 0.473 46 L N 3.566 124.924 121.223 0.226 0.000 2.283 46 L HA 0.543 4.883 4.340 -0.000 0.000 0.287 46 L C 0.552 177.542 176.870 0.200 0.000 1.073 46 L CA -0.331 54.635 54.840 0.209 0.000 0.822 46 L CB 0.258 42.437 42.059 0.201 0.000 1.186 46 L HN 0.850 nan 8.230 nan 0.000 0.436 47 I N 1.374 122.071 120.570 0.211 0.000 4.018 47 I HA 0.354 4.524 4.170 -0.000 0.000 0.337 47 I C 0.029 176.314 176.117 0.280 0.000 1.327 47 I CA -0.095 61.316 61.300 0.184 0.000 1.100 47 I CB -0.014 38.072 38.000 0.144 0.000 1.025 47 I HN 0.561 nan 8.210 nan 0.000 0.396 48 H N 0.942 120.140 119.070 0.214 0.000 3.094 48 H HA 0.266 4.822 4.556 -0.000 0.000 0.346 48 H C -2.712 172.758 175.328 0.236 0.000 1.238 48 H CA -0.992 55.199 56.048 0.238 0.000 1.209 48 H CB 2.301 32.247 29.762 0.306 0.000 1.911 48 H HN -0.309 nan 8.280 nan 0.000 0.540 49 P HA -0.175 nan 4.420 nan 0.000 0.218 49 P C 0.720 178.169 177.300 0.249 0.000 1.147 49 P CA 1.702 64.878 63.100 0.125 0.000 0.827 49 P CB 0.277 31.965 31.700 -0.021 0.000 0.778 50 Q N -3.246 116.865 119.800 0.519 0.000 2.139 50 Q HA 0.128 4.468 4.340 -0.000 0.000 0.219 50 Q C -0.993 174.864 176.000 -0.237 0.000 0.805 50 Q CA -0.254 55.613 55.803 0.106 0.000 1.024 50 Q CB 0.417 29.171 28.738 0.027 0.000 1.163 50 Q HN 0.116 nan 8.270 nan 0.000 0.485 51 W N -0.062 121.335 121.300 0.162 0.000 2.839 51 W HA 0.541 5.201 4.660 -0.000 0.000 0.334 51 W C -1.046 175.524 176.519 0.085 0.000 1.064 51 W CA -0.678 56.710 57.345 0.071 0.000 1.236 51 W CB 1.581 31.044 29.460 0.005 0.000 1.405 51 W HN -0.311 nan 8.180 nan 0.000 0.478 52 V N 4.757 124.821 119.914 0.250 0.000 2.417 52 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 52 V C -0.653 175.554 176.094 0.188 0.000 1.024 52 V CA -1.028 61.379 62.300 0.178 0.000 0.861 52 V CB 1.351 33.228 31.823 0.090 0.000 0.985 52 V HN 0.385 nan 8.190 nan 0.000 0.436 53 L N 5.198 126.517 121.223 0.160 0.000 2.275 53 L HA 0.802 5.142 4.340 -0.000 0.000 0.288 53 L C 0.049 176.970 176.870 0.084 0.000 1.046 53 L CA 1.158 56.081 54.840 0.138 0.000 0.805 53 L CB 1.561 43.695 42.059 0.125 0.000 1.193 53 L HN 0.843 nan 8.230 nan 0.000 0.426 54 T N 3.122 117.709 114.554 0.055 0.000 2.647 54 T HA 0.809 5.159 4.350 -0.000 0.000 0.295 54 T C -1.340 173.312 174.700 -0.080 0.000 1.126 54 T CA -0.101 61.989 62.100 -0.017 0.000 1.040 54 T CB 1.183 70.022 68.868 -0.048 0.000 1.472 54 T HN 0.834 nan 8.240 nan 0.000 0.500 55 A N 0.691 123.405 122.820 -0.177 0.000 2.301 55 A HA 0.718 5.038 4.320 -0.000 0.000 0.298 55 A C 1.439 178.760 177.584 -0.439 0.000 1.185 55 A CA 0.232 52.086 52.037 -0.304 0.000 0.830 55 A CB 0.337 19.099 19.000 -0.397 0.000 1.112 55 A HN 1.160 nan 8.150 nan 0.000 0.508 56 A N 1.729 124.205 122.820 -0.573 0.000 1.908 56 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 56 A C 1.825 178.926 177.584 -0.805 0.000 1.181 56 A CA 1.921 53.469 52.037 -0.816 0.000 0.627 56 A CB -1.100 17.034 19.000 -1.442 0.000 0.818 56 A HN 1.122 nan 8.150 nan 0.000 0.445 57 H N -1.868 116.777 119.070 -0.708 0.000 2.543 57 H HA -0.077 4.479 4.556 -0.000 0.000 0.286 57 H C 1.795 177.104 175.328 -0.033 0.000 1.037 57 H CA 1.304 57.264 56.048 -0.147 0.000 1.250 57 H CB -0.670 29.150 29.762 0.096 0.000 1.373 57 H HN 0.436 nan 8.280 nan 0.000 0.580 58 c N 1.357 119.702 118.600 -0.424 0.000 2.464 58 c HA 0.128 4.698 4.570 -0.000 0.000 0.278 58 c C 1.496 175.642 174.090 0.093 0.000 1.375 58 c CA 0.381 56.648 56.329 -0.102 0.000 1.761 58 c CB -0.405 42.019 42.510 -0.144 0.000 1.944 58 c HN 0.557 nan 8.230 nan 0.000 0.509 59 V N -1.910 117.996 119.914 -0.013 0.000 3.074 59 V HA 0.518 4.638 4.120 -0.000 0.000 0.314 59 V C -0.648 175.449 176.094 0.006 0.000 1.117 59 V CA -0.912 61.398 62.300 0.016 0.000 1.014 59 V CB 0.919 32.766 31.823 0.039 0.000 1.057 59 V HN 0.075 nan 8.190 nan 0.000 0.438 60 D N 0.905 121.300 120.400 -0.008 0.000 3.061 60 D HA -0.106 4.533 4.640 -0.000 0.000 0.226 60 D C 0.912 177.221 176.300 0.016 0.000 1.168 60 D CA 0.546 54.547 54.000 0.001 0.000 0.822 60 D CB 0.464 41.262 40.800 -0.005 0.000 1.152 60 D HN 0.563 nan 8.370 nan 0.000 0.555 61 L N 4.830 126.063 121.223 0.016 0.000 2.081 61 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 61 L C 2.615 179.511 176.870 0.044 0.000 1.080 61 L CA 2.183 57.037 54.840 0.023 0.000 0.754 61 L CB -0.972 41.089 42.059 0.004 0.000 0.893 61 L HN 0.638 nan 8.230 nan 0.000 0.433 62 A N -0.572 122.269 122.820 0.035 0.000 1.986 62 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 62 A C 2.292 179.961 177.584 0.140 0.000 1.171 62 A CA 1.872 53.938 52.037 0.050 0.000 0.640 62 A CB -0.828 18.176 19.000 0.007 0.000 0.811 62 A HN 0.402 nan 8.150 nan 0.000 0.451 63 A N -1.976 120.922 122.820 0.131 0.000 2.278 63 A HA 0.497 4.817 4.320 -0.000 0.000 0.212 63 A C 0.506 178.328 177.584 0.397 0.000 1.213 63 A CA 0.126 52.289 52.037 0.210 0.000 0.840 63 A CB -0.320 18.715 19.000 0.058 0.000 0.866 63 A HN 0.554 nan 8.150 nan 0.000 0.489 64 L N -0.010 121.399 121.223 0.311 0.000 2.334 64 L HA 0.738 5.078 4.340 -0.000 0.000 0.276 64 L C -0.635 176.310 176.870 0.126 0.000 1.014 64 L CA -0.435 54.575 54.840 0.283 0.000 0.815 64 L CB 1.384 43.542 42.059 0.164 0.000 1.268 64 L HN 0.128 nan 8.230 nan 0.000 0.428 65 R N 2.937 123.484 120.500 0.077 0.000 2.739 65 R HA 0.708 5.048 4.340 -0.000 0.000 0.271 65 R C -1.767 174.492 176.300 -0.068 0.000 1.010 65 R CA -0.763 55.238 56.100 -0.164 0.000 0.897 65 R CB 2.141 32.098 30.300 -0.573 0.000 1.236 65 R HN 0.456 nan 8.270 nan 0.000 0.466 66 V N 1.859 121.709 119.914 -0.107 0.000 2.604 66 V HA 0.363 4.483 4.120 -0.000 0.000 0.305 66 V C -0.561 175.480 176.094 -0.087 0.000 1.043 66 V CA -0.755 61.499 62.300 -0.077 0.000 0.888 66 V CB 1.990 33.781 31.823 -0.054 0.000 0.995 66 V HN 0.584 nan 8.190 nan 0.000 0.429 67 Q N 3.773 123.528 119.800 -0.075 0.000 2.325 67 Q HA 0.613 4.953 4.340 -0.000 0.000 0.270 67 Q C -1.106 174.882 176.000 -0.020 0.000 1.020 67 Q CA -0.262 55.498 55.803 -0.072 0.000 0.785 67 Q CB 1.514 30.175 28.738 -0.128 0.000 1.259 67 Q HN 0.676 nan 8.270 nan 0.000 0.452 68 L N 1.885 123.113 121.223 0.007 0.000 2.470 68 L HA 0.417 4.757 4.340 -0.000 0.000 0.243 68 L C 0.837 177.753 176.870 0.077 0.000 1.227 68 L CA -0.976 53.892 54.840 0.046 0.000 0.824 68 L CB 0.235 42.319 42.059 0.042 0.000 1.175 68 L HN 0.587 nan 8.230 nan 0.000 0.503 69 R N 2.037 122.578 120.500 0.069 0.000 2.912 69 R HA -0.102 4.238 4.340 -0.000 0.000 0.308 69 R C -0.662 175.719 176.300 0.135 0.000 0.787 69 R CA 0.861 56.999 56.100 0.063 0.000 1.117 69 R CB -0.577 29.634 30.300 -0.149 0.000 0.893 69 R HN 0.554 nan 8.270 nan 0.000 0.401 70 E N 2.263 122.608 120.200 0.243 0.000 2.248 70 E HA 0.031 4.381 4.350 -0.000 0.000 0.267 70 E C 0.061 176.833 176.600 0.287 0.000 0.877 70 E CA -0.555 55.984 56.400 0.232 0.000 0.759 70 E CB 1.828 31.603 29.700 0.125 0.000 1.182 70 E HN 0.364 nan 8.360 nan 0.000 0.418 71 Q N 1.321 121.233 119.800 0.186 0.000 2.083 71 Q HA -0.029 4.311 4.340 -0.000 0.000 0.198 71 Q C -0.481 175.429 176.000 -0.151 0.000 0.969 71 Q CA 1.728 57.534 55.803 0.005 0.000 0.838 71 Q CB 0.216 28.947 28.738 -0.012 0.000 0.900 71 Q HN 0.464 nan 8.270 nan 0.000 0.436 72 H N -0.832 118.394 119.070 0.260 0.000 2.823 72 H HA 0.365 4.921 4.556 -0.000 0.000 0.332 72 H C -0.959 174.570 175.328 0.335 0.000 0.980 72 H CA -0.653 55.578 56.048 0.304 0.000 1.286 72 H CB 1.012 30.821 29.762 0.080 0.000 1.541 72 H HN 0.060 nan 8.280 nan 0.000 0.521 73 L N 3.565 124.910 121.223 0.204 0.000 2.573 73 L HA -0.233 4.107 4.340 -0.000 0.000 0.290 73 L C 0.323 177.156 176.870 -0.062 0.000 1.247 73 L CA 0.788 55.387 54.840 -0.401 0.000 0.876 73 L CB -0.004 41.389 42.059 -1.112 0.000 1.123 73 L HN 0.935 nan 8.230 nan 0.000 0.505 74 Y N -0.176 120.097 120.300 -0.044 0.000 4.543 74 Y HA -0.362 4.188 4.550 -0.000 0.000 0.303 74 Y C 0.401 176.189 175.900 -0.186 0.000 1.054 74 Y CA 0.786 58.813 58.100 -0.123 0.000 1.902 74 Y CB -2.340 35.983 38.460 -0.228 0.000 1.052 74 Y HN 0.438 nan 8.280 nan 0.000 0.448 80 D N 1.727 122.163 120.400 0.059 0.000 2.455 80 D HA 0.090 4.730 4.640 -0.000 0.000 0.241 80 D C 0.232 176.536 176.300 0.006 0.000 1.138 80 D CA 0.927 54.942 54.000 0.025 0.000 0.877 80 D CB 0.616 41.443 40.800 0.046 0.000 1.187 80 D HN 0.062 nan 8.370 nan 0.000 0.451 81 Q N 1.945 121.732 119.800 -0.021 0.000 3.605 81 Q HA 0.216 4.556 4.340 -0.000 0.000 0.222 81 Q C -0.761 175.193 176.000 -0.077 0.000 0.915 81 Q CA -0.350 55.432 55.803 -0.036 0.000 0.731 81 Q CB 0.822 29.553 28.738 -0.011 0.000 1.423 81 Q HN 0.332 nan 8.270 nan 0.000 0.446 82 L N 2.453 123.595 121.223 -0.134 0.000 2.462 82 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 82 L C -0.122 176.628 176.870 -0.200 0.000 1.166 82 L CA 0.228 54.937 54.840 -0.219 0.000 0.880 82 L CB 0.081 41.891 42.059 -0.415 0.000 1.142 82 L HN 0.323 nan 8.230 nan 0.000 0.473 83 L N 5.954 127.075 121.223 -0.171 0.000 2.307 83 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 83 L C -1.962 174.814 176.870 -0.157 0.000 1.023 83 L CA -2.027 52.732 54.840 -0.136 0.000 0.810 83 L CB 1.649 43.654 42.059 -0.090 0.000 1.231 83 L HN 0.402 nan 8.230 nan 0.000 0.423 84 P HA 0.123 nan 4.420 nan 0.000 0.272 84 P C -0.861 176.375 177.300 -0.106 0.000 1.240 84 P CA -0.274 62.748 63.100 -0.129 0.000 0.791 84 P CB 1.576 33.214 31.700 -0.104 0.000 0.978 85 V N 1.301 121.162 119.914 -0.087 0.000 2.495 85 V HA 0.163 4.283 4.120 -0.000 0.000 0.298 85 V C 1.484 177.525 176.094 -0.088 0.000 1.031 85 V CA 0.016 62.261 62.300 -0.091 0.000 0.871 85 V CB 1.364 33.153 31.823 -0.057 0.000 0.988 85 V HN 0.732 nan 8.190 nan 0.000 0.432 86 S N 3.872 119.498 115.700 -0.124 0.000 2.483 86 S HA 0.330 4.800 4.470 -0.000 0.000 0.221 86 S C 0.672 175.217 174.600 -0.093 0.000 1.030 86 S CA -0.172 57.964 58.200 -0.105 0.000 0.925 86 S CB 0.318 63.443 63.200 -0.125 0.000 0.795 86 S HN 0.674 nan 8.310 nan 0.000 0.511 87 R N -0.191 120.235 120.500 -0.124 0.000 2.626 87 R HA 0.575 4.915 4.340 -0.000 0.000 0.274 87 R C -1.868 174.395 176.300 -0.062 0.000 1.031 87 R CA -0.472 55.578 56.100 -0.082 0.000 0.898 87 R CB 1.850 32.100 30.300 -0.082 0.000 1.222 87 R HN 0.189 nan 8.270 nan 0.000 0.455 88 I N 4.163 124.723 120.570 -0.018 0.000 2.420 88 I HA 0.371 4.541 4.170 -0.000 0.000 0.282 88 I C -0.492 175.637 176.117 0.021 0.000 1.019 88 I CA -0.449 60.857 61.300 0.010 0.000 1.130 88 I CB 1.503 39.516 38.000 0.021 0.000 1.262 88 I HN 0.392 nan 8.210 nan 0.000 0.454 89 I N 7.221 127.809 120.570 0.031 0.000 2.330 89 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 89 I C -0.309 175.914 176.117 0.177 0.000 1.025 89 I CA -0.693 60.618 61.300 0.018 0.000 1.197 89 I CB 1.308 39.151 38.000 -0.261 0.000 1.358 89 I HN 0.164 nan 8.210 nan 0.000 0.467 90 V N 5.392 125.394 119.914 0.146 0.000 2.439 90 V HA 0.146 4.266 4.120 -0.000 0.000 0.282 90 V C 0.228 176.389 176.094 0.112 0.000 1.039 90 V CA -0.670 61.692 62.300 0.103 0.000 0.913 90 V CB 1.275 33.136 31.823 0.063 0.000 0.983 90 V HN 0.631 nan 8.190 nan 0.000 0.460 91 H N 8.192 127.111 119.070 -0.251 0.000 3.125 91 H HA 0.038 4.594 4.556 -0.000 0.000 0.310 91 H C -1.228 174.037 175.328 -0.106 0.000 0.980 91 H CA -0.701 55.046 56.048 -0.502 0.000 1.422 91 H CB 1.127 30.327 29.762 -0.937 0.000 1.432 91 H HN 0.439 nan 8.280 nan 0.000 0.577 92 P HA -0.180 nan 4.420 nan 0.000 0.221 92 P C 0.361 177.785 177.300 0.206 0.000 1.145 92 P CA 1.308 64.478 63.100 0.117 0.000 0.795 92 P CB 0.335 32.072 31.700 0.062 0.000 0.775 93 Q N -1.684 118.354 119.800 0.396 0.000 2.425 93 Q HA 0.077 4.417 4.340 -0.000 0.000 0.204 93 Q C 0.551 176.634 176.000 0.139 0.000 0.933 93 Q CA -0.288 55.656 55.803 0.235 0.000 0.939 93 Q CB -0.145 28.728 28.738 0.225 0.000 1.044 93 Q HN 0.241 nan 8.270 nan 0.000 0.513 94 F N 0.027 119.995 119.950 0.029 0.000 2.429 94 F HA 0.037 4.564 4.527 -0.000 0.000 0.348 94 F C 0.402 176.260 175.800 0.098 0.000 1.109 94 F CA 0.034 58.026 58.000 -0.014 0.000 1.232 94 F CB 0.519 39.475 39.000 -0.074 0.000 1.157 94 F HN -0.073 nan 8.300 nan 0.000 0.564 95 Y N 2.444 121.946 120.300 -1.331 0.000 2.856 95 Y HA 0.196 4.746 4.550 -0.000 0.000 0.252 95 Y C -0.122 175.006 175.900 -1.286 0.000 1.145 95 Y CA 0.864 58.348 58.100 -1.027 0.000 1.204 95 Y CB 0.153 38.335 38.460 -0.463 0.000 1.403 95 Y HN 0.623 nan 8.280 nan 0.000 0.462 96 T N -1.701 112.153 114.554 -1.167 0.000 2.900 96 T HA 0.649 4.999 4.350 -0.000 0.000 0.303 96 T C 0.775 175.270 174.700 -0.343 0.000 1.142 96 T CA -0.291 61.378 62.100 -0.718 0.000 1.007 96 T CB 1.539 70.122 68.868 -0.476 0.000 1.156 96 T HN 0.259 nan 8.240 nan 0.000 0.490 97 A N 0.992 123.728 122.820 -0.140 0.000 1.908 97 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 97 A C 2.123 179.375 177.584 -0.553 0.000 1.181 97 A CA 1.767 53.720 52.037 -0.139 0.000 0.627 97 A CB -1.051 17.807 19.000 -0.236 0.000 0.818 97 A HN 0.820 nan 8.150 nan 0.000 0.445 98 Q N -0.318 118.969 119.800 -0.854 0.000 2.224 98 Q HA 0.048 4.388 4.340 -0.000 0.000 0.203 98 Q C 1.794 177.544 176.000 -0.417 0.000 0.970 98 Q CA 1.175 56.385 55.803 -0.989 0.000 0.865 98 Q CB -0.360 27.840 28.738 -0.896 0.000 0.922 98 Q HN 0.773 nan 8.270 nan 0.000 0.445 99 I N -1.142 119.254 120.570 -0.290 0.000 2.333 99 I HA 0.037 4.207 4.170 -0.000 0.000 0.246 99 I C 1.081 177.144 176.117 -0.090 0.000 1.106 99 I CA 0.858 62.062 61.300 -0.160 0.000 1.411 99 I CB 0.005 37.919 38.000 -0.142 0.000 1.082 99 I HN 0.310 nan 8.210 nan 0.000 0.420 100 G N -0.867 107.897 108.800 -0.060 0.000 2.331 100 G HA2 0.248 4.208 3.960 -0.000 0.000 0.402 100 G HA3 0.248 4.208 3.960 -0.000 0.000 0.402 100 G C 0.155 175.076 174.900 0.035 0.000 1.275 100 G CA -0.412 44.695 45.100 0.010 0.000 1.003 100 G HN 0.769 nan 8.290 nan 0.000 0.500 101 A N -1.154 121.631 122.820 -0.058 0.000 2.832 101 A HA -0.100 4.220 4.320 -0.000 0.000 0.280 101 A C 0.670 178.062 177.584 -0.320 0.000 1.464 101 A CA 2.111 53.899 52.037 -0.416 0.000 0.804 101 A CB -1.678 17.032 19.000 -0.484 0.000 1.020 101 A HN 2.281 nan 8.150 nan 0.000 0.563 102 D N 0.049 120.385 120.400 -0.107 0.000 2.498 102 D HA 0.489 5.129 4.640 -0.000 0.000 0.229 102 D C -0.146 175.964 176.300 -0.317 0.000 1.188 102 D CA 0.751 54.654 54.000 -0.162 0.000 1.028 102 D CB -0.416 40.451 40.800 0.111 0.000 1.087 102 D HN 0.731 nan 8.370 nan 0.000 0.510 103 I N 1.021 121.308 120.570 -0.472 0.000 2.842 103 I HA 0.640 4.810 4.170 -0.000 0.000 0.297 103 I C -1.839 174.106 176.117 -0.287 0.000 1.380 103 I CA -0.506 60.589 61.300 -0.342 0.000 1.018 103 I CB 1.629 39.401 38.000 -0.380 0.000 1.311 103 I HN 0.293 nan 8.210 nan 0.000 0.439 104 A N 6.547 129.340 122.820 -0.046 0.000 2.588 104 A HA 0.889 5.209 4.320 -0.000 0.000 0.290 104 A C -2.226 175.509 177.584 0.251 0.000 1.136 104 A CA -0.611 51.506 52.037 0.133 0.000 0.681 104 A CB 1.851 20.842 19.000 -0.015 0.000 1.282 104 A HN 0.602 nan 8.150 nan 0.000 0.421 105 L N 0.375 121.757 121.223 0.264 0.000 2.408 105 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 105 L C -1.205 175.780 176.870 0.191 0.000 0.986 105 L CA -0.404 54.582 54.840 0.243 0.000 0.820 105 L CB 1.931 44.113 42.059 0.204 0.000 1.303 105 L HN 0.580 nan 8.230 nan 0.000 0.411 106 L N 2.647 123.967 121.223 0.161 0.000 2.305 106 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 106 L C -0.228 176.542 176.870 -0.166 0.000 1.013 106 L CA -0.388 54.460 54.840 0.013 0.000 0.819 106 L CB 1.988 44.050 42.059 0.004 0.000 1.227 106 L HN 0.623 nan 8.230 nan 0.000 0.417 107 E N 4.381 124.316 120.200 -0.442 0.000 2.109 107 E HA 0.393 4.743 4.350 -0.000 0.000 0.278 107 E C -0.740 175.532 176.600 -0.545 0.000 0.954 107 E CA -0.634 55.162 56.400 -1.007 0.000 0.779 107 E CB 1.020 29.925 29.700 -1.325 0.000 1.093 107 E HN 0.494 nan 8.360 nan 0.000 0.401 108 L N 3.686 124.630 121.223 -0.464 0.000 2.473 108 L HA 0.072 4.412 4.340 -0.000 0.000 0.268 108 L C 1.499 178.229 176.870 -0.232 0.000 1.215 108 L CA 0.212 54.898 54.840 -0.256 0.000 0.823 108 L CB 0.455 42.414 42.059 -0.166 0.000 1.099 108 L HN 0.736 nan 8.230 nan 0.000 0.483 109 E N 0.084 120.193 120.200 -0.150 0.000 2.427 109 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 109 E C -0.314 176.235 176.600 -0.086 0.000 1.028 109 E CA 0.633 56.965 56.400 -0.115 0.000 0.864 109 E CB 0.499 30.147 29.700 -0.087 0.000 0.813 109 E HN 0.430 nan 8.360 nan 0.000 0.514 110 E N 0.486 120.639 120.200 -0.079 0.000 2.343 110 E HA 0.245 4.595 4.350 -0.000 0.000 0.278 110 E C -2.669 173.915 176.600 -0.026 0.000 0.910 110 E CA -2.093 54.282 56.400 -0.042 0.000 0.757 110 E CB 1.863 31.546 29.700 -0.030 0.000 1.218 110 E HN 0.005 nan 8.360 nan 0.000 0.435 111 P HA 0.097 nan 4.420 nan 0.000 0.274 111 P C 0.046 177.366 177.300 0.034 0.000 1.231 111 P CA -0.404 62.722 63.100 0.044 0.000 0.790 111 P CB 0.804 32.548 31.700 0.073 0.000 0.951 112 V N -0.450 119.492 119.914 0.047 0.000 2.617 112 V HA 0.401 4.521 4.120 -0.000 0.000 0.298 112 V C 0.309 176.432 176.094 0.048 0.000 1.048 112 V CA -0.845 61.481 62.300 0.044 0.000 0.964 112 V CB 0.926 32.781 31.823 0.053 0.000 1.004 112 V HN 0.235 nan 8.190 nan 0.000 0.466 113 K N 4.509 124.935 120.400 0.044 0.000 2.127 113 K HA 0.272 4.592 4.320 -0.000 0.000 0.261 113 K C 0.130 176.766 176.600 0.060 0.000 1.129 113 K CA -0.072 56.241 56.287 0.043 0.000 0.993 113 K CB 0.377 32.898 32.500 0.035 0.000 1.410 113 K HN 0.952 nan 8.250 nan 0.000 0.380 114 V N 0.354 120.310 119.914 0.070 0.000 3.061 114 V HA 0.152 4.272 4.120 -0.000 0.000 0.306 114 V C 0.559 176.708 176.094 0.091 0.000 1.118 114 V CA -0.266 62.096 62.300 0.104 0.000 1.231 114 V CB 0.447 32.341 31.823 0.118 0.000 0.956 114 V HN 0.765 nan 8.190 nan 0.000 0.499 115 S N 1.193 116.971 115.700 0.130 0.000 2.776 115 S HA 0.513 4.983 4.470 -0.000 0.000 0.292 115 S C 0.845 175.537 174.600 0.154 0.000 1.187 115 S CA -0.072 58.192 58.200 0.106 0.000 0.834 115 S CB 1.061 64.328 63.200 0.111 0.000 1.199 115 S HN 1.882 nan 8.310 nan 0.000 0.514 116 S N -0.246 115.522 115.700 0.113 0.000 2.453 116 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 116 S C 1.499 176.227 174.600 0.213 0.000 1.005 116 S CA 1.643 59.918 58.200 0.126 0.000 0.949 116 S CB -0.857 62.378 63.200 0.058 0.000 0.774 116 S HN 0.883 nan 8.310 nan 0.000 0.510 117 H N 1.602 120.719 119.070 0.078 0.000 2.465 117 H HA 0.330 4.886 4.556 -0.000 0.000 0.289 117 H C 0.443 175.765 175.328 -0.009 0.000 1.022 117 H CA 1.253 57.307 56.048 0.009 0.000 1.340 117 H CB 0.452 30.210 29.762 -0.007 0.000 1.437 117 H HN 0.379 nan 8.280 nan 0.000 0.539 118 V N 0.858 120.794 119.914 0.036 0.000 2.488 118 V HA 0.461 4.581 4.120 -0.000 0.000 0.293 118 V C -1.055 175.109 176.094 0.117 0.000 1.027 118 V CA -0.610 61.667 62.300 -0.038 0.000 0.862 118 V CB 1.364 33.201 31.823 0.023 0.000 1.008 118 V HN 0.555 nan 8.190 nan 0.000 0.428 119 H N 1.512 120.616 119.070 0.058 0.000 2.981 119 H HA 0.578 5.134 4.556 -0.000 0.000 0.327 119 H C -0.155 175.317 175.328 0.241 0.000 1.342 119 H CA -0.025 56.098 56.048 0.125 0.000 1.123 119 H CB 1.407 31.235 29.762 0.109 0.000 1.851 119 H HN 0.799 nan 8.280 nan 0.000 0.531 120 T N -0.821 113.933 114.554 0.334 0.000 2.791 120 T HA 0.281 4.631 4.350 -0.000 0.000 0.323 120 T C 0.426 175.305 174.700 0.298 0.000 1.082 120 T CA -0.233 62.036 62.100 0.280 0.000 1.084 120 T CB 0.879 69.870 68.868 0.206 0.000 0.992 120 T HN 0.474 nan 8.240 nan 0.000 0.547 121 V N 1.131 121.075 119.914 0.051 0.000 2.975 121 V HA 0.600 4.720 4.120 -0.000 0.000 0.318 121 V C 0.136 176.142 176.094 -0.146 0.000 1.077 121 V CA -0.649 61.422 62.300 -0.381 0.000 1.000 121 V CB 2.121 33.232 31.823 -1.187 0.000 1.066 121 V HN 1.215 nan 8.190 nan 0.000 0.452 122 T N 6.129 120.602 114.554 -0.134 0.000 2.799 122 T HA 0.497 4.847 4.350 -0.000 0.000 0.286 122 T C -0.155 174.552 174.700 0.012 0.000 0.973 122 T CA -0.172 61.929 62.100 0.002 0.000 1.035 122 T CB 0.809 69.714 68.868 0.061 0.000 0.932 122 T HN 0.526 nan 8.240 nan 0.000 0.469 123 L N 5.552 126.812 121.223 0.062 0.000 2.417 123 L HA 0.355 4.695 4.340 -0.000 0.000 0.268 123 L C -1.573 175.370 176.870 0.121 0.000 1.158 123 L CA -1.891 53.001 54.840 0.085 0.000 0.819 123 L CB 0.443 42.555 42.059 0.089 0.000 1.112 123 L HN 0.394 nan 8.230 nan 0.000 0.458 124 P HA 0.274 nan 4.420 nan 0.000 0.278 124 P C -2.719 174.636 177.300 0.092 0.000 1.258 124 P CA -1.733 61.456 63.100 0.148 0.000 0.811 124 P CB 0.323 32.181 31.700 0.264 0.000 1.063 125 P HA 0.101 nan 4.420 nan 0.000 0.278 125 P C 0.616 177.921 177.300 0.008 0.000 1.238 125 P CA -0.202 62.914 63.100 0.026 0.000 0.794 125 P CB 0.565 32.259 31.700 -0.009 0.000 0.955 126 A N 2.781 125.618 122.820 0.028 0.000 2.148 126 A HA -0.173 4.147 4.320 -0.000 0.000 0.222 126 A C 2.086 179.657 177.584 -0.022 0.000 1.161 126 A CA 1.965 54.010 52.037 0.012 0.000 0.662 126 A CB -1.234 17.775 19.000 0.015 0.000 0.799 126 A HN 0.589 nan 8.150 nan 0.000 0.466 127 S N -0.902 114.773 115.700 -0.042 0.000 2.421 127 S HA 0.055 4.525 4.470 -0.000 0.000 0.224 127 S C 0.834 175.367 174.600 -0.112 0.000 1.035 127 S CA 0.214 58.376 58.200 -0.064 0.000 0.953 127 S CB -0.131 63.034 63.200 -0.058 0.000 0.810 127 S HN 0.663 nan 8.310 nan 0.000 0.497 128 E N 2.184 122.282 120.200 -0.171 0.000 2.653 128 E HA -0.054 4.296 4.350 -0.000 0.000 0.264 128 E C 1.003 177.385 176.600 -0.364 0.000 0.949 128 E CA 0.787 56.972 56.400 -0.358 0.000 0.953 128 E CB 0.533 29.917 29.700 -0.527 0.000 0.925 128 E HN 0.400 nan 8.360 nan 0.000 0.475 129 T N 1.184 115.507 114.554 -0.384 0.000 2.964 129 T HA 0.164 4.514 4.350 -0.000 0.000 0.249 129 T C -0.005 174.674 174.700 -0.036 0.000 1.000 129 T CA -0.005 61.998 62.100 -0.162 0.000 0.992 129 T CB -0.201 68.627 68.868 -0.066 0.000 1.087 129 T HN 0.414 nan 8.240 nan 0.000 0.489 130 F N 2.494 122.447 119.950 0.004 0.000 2.266 130 F HA -0.058 4.469 4.527 -0.000 0.000 0.394 130 F C -2.224 173.574 175.800 -0.004 0.000 1.147 130 F CA -0.927 57.072 58.000 -0.002 0.000 1.314 130 F CB -1.958 37.040 39.000 -0.004 0.000 1.961 130 F HN 0.198 nan 8.300 nan 0.000 0.768 131 P HA 0.165 nan 4.420 nan 0.000 0.269 131 P C -2.481 174.862 177.300 0.071 0.000 1.209 131 P CA -1.114 62.030 63.100 0.074 0.000 0.776 131 P CB 0.500 32.224 31.700 0.040 0.000 0.876 132 P HA 0.102 nan 4.420 nan 0.000 0.264 132 P C 0.802 178.115 177.300 0.023 0.000 1.193 132 P CA 1.265 64.386 63.100 0.034 0.000 0.763 132 P CB -0.118 31.602 31.700 0.034 0.000 0.810 133 G N 2.316 111.121 108.800 0.009 0.000 2.203 133 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.231 133 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.231 133 G C -0.086 174.818 174.900 0.006 0.000 1.058 133 G CA -0.660 44.440 45.100 0.000 0.000 0.781 133 G HN 0.416 nan 8.290 nan 0.000 0.496 134 M N 1.186 120.792 119.600 0.009 0.000 2.300 134 M HA 0.389 4.869 4.480 -0.000 0.000 0.348 134 M C -2.069 174.232 176.300 0.002 0.000 1.151 134 M CA -2.494 52.823 55.300 0.028 0.000 1.046 134 M CB 1.268 33.913 32.600 0.074 0.000 1.647 134 M HN 0.084 nan 8.290 nan 0.000 0.451 135 P HA 0.210 nan 4.420 nan 0.000 0.274 135 P C -1.129 176.220 177.300 0.082 0.000 1.291 135 P CA -0.152 62.965 63.100 0.029 0.000 0.815 135 P CB 0.005 31.764 31.700 0.098 0.000 0.897 136 c N 3.995 122.576 118.600 -0.032 0.000 2.802 136 c HA 0.638 5.208 4.570 -0.000 0.000 0.307 136 c C -0.664 173.374 174.090 -0.086 0.000 1.222 136 c CA -0.378 55.991 56.329 0.066 0.000 1.580 136 c CB 1.301 43.758 42.510 -0.089 0.000 2.119 136 c HN 0.560 nan 8.230 nan 0.000 0.479 137 W N 0.629 121.965 121.300 0.060 0.000 2.819 137 W HA 0.716 5.376 4.660 -0.000 0.000 0.337 137 W C -0.410 175.949 176.519 -0.268 0.000 1.077 137 W CA -0.631 56.660 57.345 -0.090 0.000 1.226 137 W CB 1.292 30.688 29.460 -0.106 0.000 1.419 137 W HN 0.477 nan 8.180 nan 0.000 0.502 138 V N 3.081 122.951 119.914 -0.074 0.000 2.769 138 V HA 0.882 5.002 4.120 -0.000 0.000 0.312 138 V C -0.569 175.377 176.094 -0.248 0.000 1.061 138 V CA -0.516 61.707 62.300 -0.129 0.000 0.931 138 V CB 1.968 33.799 31.823 0.013 0.000 1.010 138 V HN 0.620 nan 8.190 nan 0.000 0.433 139 T N 2.150 116.508 114.554 -0.327 0.000 2.896 139 T HA 0.988 5.338 4.350 -0.000 0.000 0.297 139 T C -0.223 174.261 174.700 -0.360 0.000 1.108 139 T CA -0.166 61.667 62.100 -0.446 0.000 1.004 139 T CB 1.675 70.055 68.868 -0.813 0.000 1.159 139 T HN 1.846 nan 8.240 nan 0.000 0.499 140 G N -0.339 108.182 108.800 -0.466 0.000 2.324 140 G HA2 0.348 4.308 3.960 -0.000 0.000 0.293 140 G HA3 0.348 4.308 3.960 -0.000 0.000 0.293 140 G C -1.198 173.392 174.900 -0.515 0.000 1.297 140 G CA -0.774 44.034 45.100 -0.486 0.000 0.853 140 G HN 0.677 nan 8.290 nan 0.000 0.535 141 W N 1.027 122.273 121.300 -0.089 0.000 3.123 141 W HA 0.377 5.037 4.660 -0.000 0.000 0.383 141 W C 1.226 177.709 176.519 -0.060 0.000 1.102 141 W CA -0.090 57.174 57.345 -0.136 0.000 1.865 141 W CB 0.633 29.854 29.460 -0.399 0.000 1.111 141 W HN 0.824 nan 8.180 nan 0.000 0.621 142 G N 1.163 110.066 108.800 0.173 0.000 2.712 142 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.258 142 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.258 142 G C -0.219 174.763 174.900 0.137 0.000 1.241 142 G CA -0.275 44.926 45.100 0.169 0.000 0.923 142 G HN -0.138 nan 8.290 nan 0.000 0.548 143 D N -0.863 119.615 120.400 0.129 0.000 2.548 143 D HA 0.048 4.688 4.640 -0.000 0.000 0.231 143 D C 1.648 177.999 176.300 0.084 0.000 1.142 143 D CA 0.266 54.333 54.000 0.112 0.000 0.866 143 D CB 1.343 42.201 40.800 0.097 0.000 1.190 143 D HN 0.239 nan 8.370 nan 0.000 0.469 144 V N -1.372 118.591 119.914 0.083 0.000 3.623 144 V HA 0.151 4.271 4.120 -0.000 0.000 0.271 144 V C 0.436 176.558 176.094 0.047 0.000 1.248 144 V CA 0.419 62.755 62.300 0.061 0.000 1.156 144 V CB -0.259 31.602 31.823 0.065 0.000 0.870 144 V HN 0.457 nan 8.190 nan 0.000 0.453 145 D N -0.933 119.497 120.400 0.050 0.000 2.926 145 D HA 0.106 4.746 4.640 -0.000 0.000 0.282 145 D C -1.249 175.076 176.300 0.042 0.000 1.201 145 D CA -0.635 53.388 54.000 0.038 0.000 0.735 145 D CB 0.685 41.504 40.800 0.032 0.000 1.257 145 D HN 0.050 nan 8.370 nan 0.000 0.428 146 N N 2.649 121.368 118.700 0.033 0.000 2.315 146 N HA 0.064 4.804 4.740 -0.000 0.000 0.270 146 N C -0.221 175.312 175.510 0.039 0.000 1.329 146 N CA 0.966 54.037 53.050 0.034 0.000 0.860 146 N CB -0.020 38.481 38.487 0.023 0.000 1.095 146 N HN 0.381 nan 8.380 nan 0.000 0.487 150 R N 1.207 121.775 120.500 0.114 0.000 2.817 150 R HA 0.153 4.493 4.340 -0.000 0.000 0.264 150 R C 0.420 176.827 176.300 0.178 0.000 1.009 150 R CA -0.113 56.081 56.100 0.157 0.000 1.133 150 R CB 0.110 30.520 30.300 0.183 0.000 1.013 150 R HN 0.487 nan 8.270 nan 0.000 0.453 151 L N 3.349 124.716 121.223 0.240 0.000 2.777 151 L HA 0.321 4.661 4.340 -0.000 0.000 0.195 151 L C -1.123 175.946 176.870 0.331 0.000 1.190 151 L CA -0.828 54.173 54.840 0.267 0.000 0.933 151 L CB -0.313 41.945 42.059 0.332 0.000 1.758 151 L HN 0.657 nan 8.230 nan 0.000 0.515 152 P HA -0.233 nan 4.420 nan 0.000 0.264 152 P C -0.587 176.731 177.300 0.029 0.000 1.293 152 P CA 0.508 63.406 63.100 -0.337 0.000 0.763 152 P CB -1.054 30.308 31.700 -0.563 0.000 1.152 153 F N -2.976 117.159 119.950 0.308 0.000 2.807 153 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 153 F C -1.685 174.351 175.800 0.392 0.000 1.024 153 F CA -0.745 57.457 58.000 0.337 0.000 1.008 153 F CB -2.740 36.449 39.000 0.315 0.000 1.142 153 F HN 0.214 nan 8.300 nan 0.000 0.829 154 P HA 0.310 nan 4.420 nan 0.000 0.278 154 P C -0.073 177.275 177.300 0.080 0.000 1.238 154 P CA -0.507 62.666 63.100 0.122 0.000 0.794 154 P CB 1.819 33.540 31.700 0.035 0.000 0.955 155 L N 3.213 124.372 121.223 -0.105 0.000 2.410 155 L HA 0.186 4.526 4.340 -0.000 0.000 0.273 155 L C 0.278 176.948 176.870 -0.332 0.000 1.144 155 L CA 0.733 55.229 54.840 -0.573 0.000 0.863 155 L CB -0.278 41.450 42.059 -0.551 0.000 1.140 155 L HN 0.259 nan 8.230 nan 0.000 0.463 156 K N 4.356 124.542 120.400 -0.356 0.000 2.185 156 K HA 0.517 4.837 4.320 -0.000 0.000 0.240 156 K C -1.029 175.468 176.600 -0.172 0.000 0.983 156 K CA -0.748 55.440 56.287 -0.164 0.000 0.873 156 K CB 1.894 34.339 32.500 -0.090 0.000 1.118 156 K HN 0.797 nan 8.250 nan 0.000 0.441 157 Q N -0.976 118.810 119.800 -0.023 0.000 2.456 157 Q HA 0.724 5.064 4.340 -0.000 0.000 0.284 157 Q C -1.568 174.537 176.000 0.174 0.000 1.061 157 Q CA -1.074 54.753 55.803 0.039 0.000 0.799 157 Q CB 2.315 31.211 28.738 0.264 0.000 1.445 157 Q HN 0.272 nan 8.270 nan 0.000 0.411 158 V N 0.560 120.592 119.914 0.198 0.000 2.924 158 V HA 0.421 4.541 4.120 -0.000 0.000 0.300 158 V C -1.718 174.211 176.094 -0.274 0.000 1.227 158 V CA -0.665 61.656 62.300 0.035 0.000 0.954 158 V CB 2.255 34.057 31.823 -0.034 0.000 1.055 158 V HN 0.832 nan 8.190 nan 0.000 0.429 159 K N 5.117 125.040 120.400 -0.794 0.000 2.276 159 K HA 0.677 4.997 4.320 -0.000 0.000 0.285 159 K C -0.785 175.473 176.600 -0.571 0.000 1.062 159 K CA -0.322 55.197 56.287 -1.280 0.000 0.918 159 K CB 1.233 32.819 32.500 -1.523 0.000 1.055 159 K HN 0.831 nan 8.250 nan 0.000 0.477 160 V N 2.193 121.843 119.914 -0.440 0.000 2.656 160 V HA 0.640 4.760 4.120 -0.000 0.000 0.307 160 V C -2.643 173.327 176.094 -0.206 0.000 1.051 160 V CA -2.518 59.634 62.300 -0.247 0.000 0.893 160 V CB 1.441 33.166 31.823 -0.164 0.000 0.999 160 V HN 0.727 nan 8.190 nan 0.000 0.426 161 P HA 0.379 nan 4.420 nan 0.000 0.286 161 P C -0.400 176.848 177.300 -0.087 0.000 1.269 161 P CA -0.271 62.768 63.100 -0.102 0.000 0.787 161 P CB 1.299 32.956 31.700 -0.072 0.000 0.920 162 I N 4.301 124.824 120.570 -0.078 0.000 2.692 162 I HA 0.153 4.323 4.170 -0.000 0.000 0.284 162 I C 1.050 177.152 176.117 -0.026 0.000 1.159 162 I CA 0.366 61.626 61.300 -0.067 0.000 1.423 162 I CB -0.067 37.909 38.000 -0.041 0.000 1.380 162 I HN 0.307 nan 8.210 nan 0.000 0.580 163 M N 4.613 124.205 119.600 -0.014 0.000 2.456 163 M HA 0.309 4.789 4.480 -0.000 0.000 0.324 163 M C 0.078 176.393 176.300 0.025 0.000 1.124 163 M CA -0.723 54.582 55.300 0.008 0.000 0.959 163 M CB 1.723 34.330 32.600 0.011 0.000 1.692 163 M HN 0.497 nan 8.290 nan 0.000 0.444 164 E N 1.641 121.866 120.200 0.041 0.000 2.414 164 E HA -0.027 4.323 4.350 -0.000 0.000 0.263 164 E C 0.365 177.005 176.600 0.066 0.000 1.000 164 E CA 0.087 56.523 56.400 0.060 0.000 0.914 164 E CB 0.781 30.526 29.700 0.076 0.000 0.948 164 E HN 0.577 nan 8.360 nan 0.000 0.444 165 N N 2.117 120.860 118.700 0.071 0.000 2.060 165 N HA -0.256 4.484 4.740 -0.000 0.000 0.195 165 N C 1.469 177.025 175.510 0.077 0.000 1.028 165 N CA 1.828 54.915 53.050 0.062 0.000 0.861 165 N CB -0.319 38.209 38.487 0.069 0.000 1.029 165 N HN 0.609 nan 8.380 nan 0.000 0.428 166 H N 0.023 119.108 119.070 0.025 0.000 2.319 166 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 166 H C 1.783 177.131 175.328 0.033 0.000 1.092 166 H CA 1.512 57.576 56.048 0.028 0.000 1.302 166 H CB -0.206 29.571 29.762 0.025 0.000 1.373 166 H HN 0.130 nan 8.280 nan 0.000 0.497 167 I N -0.259 120.330 120.570 0.033 0.000 2.286 167 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 167 I C 2.753 178.856 176.117 -0.025 0.000 1.115 167 I CA 0.833 62.124 61.300 -0.015 0.000 1.392 167 I CB -1.454 36.572 38.000 0.044 0.000 1.065 167 I HN 0.469 nan 8.210 nan 0.000 0.418 168 c N 0.661 119.263 118.600 0.003 0.000 2.462 168 c HA -0.190 4.380 4.570 -0.000 0.000 0.278 168 c C 2.684 176.813 174.090 0.066 0.000 1.253 168 c CA 1.286 57.640 56.329 0.043 0.000 1.713 168 c CB -0.849 41.666 42.510 0.008 0.000 2.049 168 c HN 0.530 nan 8.230 nan 0.000 0.477 169 D N 0.387 120.775 120.400 -0.020 0.000 2.133 169 D HA -0.136 4.503 4.640 -0.000 0.000 0.195 169 D C 2.117 178.413 176.300 -0.007 0.000 0.997 169 D CA 1.888 55.876 54.000 -0.020 0.000 0.840 169 D CB -0.118 40.650 40.800 -0.053 0.000 0.947 169 D HN 0.458 nan 8.370 nan 0.000 0.452 170 A N 0.276 123.024 122.820 -0.121 0.000 1.877 170 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 170 A C 2.147 179.720 177.584 -0.017 0.000 1.186 170 A CA 1.651 53.618 52.037 -0.118 0.000 0.620 170 A CB -0.505 18.367 19.000 -0.213 0.000 0.822 170 A HN 0.200 nan 8.150 nan 0.000 0.443 171 K N -1.692 118.717 120.400 0.016 0.000 2.026 171 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 171 K C 1.863 178.465 176.600 0.004 0.000 1.048 171 K CA 1.793 58.084 56.287 0.007 0.000 0.929 171 K CB -0.376 32.130 32.500 0.011 0.000 0.713 171 K HN 0.576 nan 8.250 nan 0.000 0.439 172 Y N 1.177 121.453 120.300 -0.039 0.000 2.118 172 Y HA -0.166 4.384 4.550 -0.000 0.000 0.260 172 Y C 0.906 176.807 175.900 0.002 0.000 1.087 172 Y CA 0.839 58.932 58.100 -0.011 0.000 1.075 172 Y CB -0.483 37.982 38.460 0.009 0.000 0.995 172 Y HN -0.285 nan 8.280 nan 0.000 0.475 173 V N 1.066 120.999 119.914 0.032 0.000 3.790 173 V HA -0.301 3.819 4.120 -0.000 0.000 0.528 173 V C -0.071 176.043 176.094 0.034 0.000 0.682 173 V CA 0.237 62.554 62.300 0.029 0.000 2.075 173 V CB -0.628 31.210 31.823 0.025 0.000 2.474 173 V HN 0.357 nan 8.190 nan 0.000 0.516 174 R N 4.290 124.809 120.500 0.032 0.000 2.370 174 R HA 0.464 4.804 4.340 -0.000 0.000 0.309 174 R C 0.884 177.207 176.300 0.038 0.000 1.059 174 R CA 0.302 56.423 56.100 0.035 0.000 0.981 174 R CB 0.379 30.698 30.300 0.033 0.000 0.972 174 R HN 0.657 nan 8.270 nan 0.000 0.437 175 I N 2.400 122.999 120.570 0.048 0.000 2.899 175 I HA 0.049 4.219 4.170 -0.000 0.000 0.257 175 I C -0.042 176.126 176.117 0.086 0.000 1.115 175 I CA 0.215 61.562 61.300 0.077 0.000 1.451 175 I CB 0.390 38.458 38.000 0.113 0.000 1.251 175 I HN 0.202 nan 8.210 nan 0.000 0.456 176 V N 4.013 123.924 119.914 -0.005 0.000 2.353 176 V HA 0.237 4.357 4.120 -0.000 0.000 0.264 176 V C 0.368 176.470 176.094 0.013 0.000 1.049 176 V CA -0.382 61.894 62.300 -0.040 0.000 0.896 176 V CB 0.385 32.118 31.823 -0.151 0.000 1.025 176 V HN 0.227 nan 8.190 nan 0.000 0.475 177 R N 2.568 123.093 120.500 0.041 0.000 2.580 177 R HA 0.267 4.607 4.340 -0.000 0.000 0.267 177 R C 0.595 176.889 176.300 -0.009 0.000 1.125 177 R CA -0.807 55.302 56.100 0.015 0.000 1.188 177 R CB 0.678 30.980 30.300 0.004 0.000 1.155 177 R HN 0.567 nan 8.270 nan 0.000 0.586 178 D N 1.082 121.468 120.400 -0.023 0.000 2.264 178 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 178 D C 0.841 177.058 176.300 -0.138 0.000 0.966 178 D CA 1.251 55.242 54.000 -0.015 0.000 0.864 178 D CB -0.033 40.802 40.800 0.060 0.000 0.933 178 D HN 0.534 nan 8.370 nan 0.000 0.499 179 D N -0.461 119.698 120.400 -0.402 0.000 2.328 179 D HA -0.038 4.601 4.640 -0.000 0.000 0.226 179 D C 0.714 176.910 176.300 -0.174 0.000 1.066 179 D CA 0.044 53.593 54.000 -0.752 0.000 0.861 179 D CB -0.038 40.079 40.800 -1.138 0.000 0.912 179 D HN 0.167 nan 8.370 nan 0.000 0.521 180 M N 0.278 119.845 119.600 -0.055 0.000 2.705 180 M HA 0.529 5.009 4.480 -0.000 0.000 0.311 180 M C -0.663 175.662 176.300 0.042 0.000 1.214 180 M CA -1.037 54.283 55.300 0.034 0.000 0.920 180 M CB 3.053 35.681 32.600 0.047 0.000 1.687 180 M HN -0.059 nan 8.290 nan 0.000 0.481 181 L N 0.954 122.214 121.223 0.061 0.000 2.415 181 L HA 0.891 5.231 4.340 -0.000 0.000 0.256 181 L C -1.733 175.175 176.870 0.062 0.000 1.010 181 L CA -0.517 54.355 54.840 0.052 0.000 0.826 181 L CB 2.163 44.251 42.059 0.049 0.000 1.405 181 L HN 1.051 nan 8.230 nan 0.000 0.410 182 c N 2.383 121.000 118.600 0.028 0.000 2.994 182 c HA 1.041 5.611 4.570 -0.000 0.000 0.305 182 c C -0.515 173.584 174.090 0.015 0.000 1.251 182 c CA 0.246 56.614 56.329 0.064 0.000 1.478 182 c CB 0.778 43.283 42.510 -0.009 0.000 1.922 182 c HN 1.313 nan 8.230 nan 0.000 0.472 183 A N 1.837 124.704 122.820 0.077 0.000 2.610 183 A HA 1.073 5.393 4.320 -0.000 0.000 0.291 183 A C -0.049 177.568 177.584 0.055 0.000 1.086 183 A CA 0.415 52.447 52.037 -0.009 0.000 0.677 183 A CB 0.806 19.694 19.000 -0.186 0.000 1.278 183 A HN 3.296 nan 8.150 nan 0.000 0.414 184 G N -0.129 108.665 108.800 -0.009 0.000 2.541 184 G HA2 0.358 4.318 3.960 -0.000 0.000 0.686 184 G HA3 0.358 4.318 3.960 -0.000 0.000 0.686 184 G C -0.856 174.033 174.900 -0.018 0.000 1.286 184 G CA -0.022 45.073 45.100 -0.008 0.000 0.894 184 G HN 2.114 nan 8.290 nan 0.000 0.575 185 N N -3.258 115.427 118.700 -0.026 0.000 3.418 185 N HA 0.602 5.342 4.740 -0.000 0.000 0.316 185 N C 1.104 176.597 175.510 -0.029 0.000 1.601 185 N CA -0.042 52.991 53.050 -0.029 0.000 0.805 185 N CB 0.872 39.338 38.487 -0.034 0.000 1.873 185 N HN 0.972 nan 8.380 nan 0.000 0.615 186 T N -2.295 112.241 114.554 -0.030 0.000 3.163 186 T HA 0.096 4.446 4.350 -0.000 0.000 0.260 186 T C 1.176 175.863 174.700 -0.022 0.000 1.156 186 T CA 0.613 62.696 62.100 -0.028 0.000 1.072 186 T CB -0.311 68.540 68.868 -0.028 0.000 0.937 186 T HN 0.406 nan 8.240 nan 0.000 0.528 187 R N 0.053 120.539 120.500 -0.024 0.000 2.310 187 R HA 0.311 4.651 4.340 -0.000 0.000 0.199 187 R C 0.314 176.601 176.300 -0.023 0.000 0.891 187 R CA -0.014 56.074 56.100 -0.020 0.000 1.060 187 R CB 0.691 30.978 30.300 -0.021 0.000 1.188 187 R HN 0.280 nan 8.270 nan 0.000 0.607 188 R N 0.887 121.368 120.500 -0.032 0.000 2.534 188 R HA 0.392 4.732 4.340 -0.000 0.000 0.301 188 R C -1.340 174.945 176.300 -0.025 0.000 0.961 188 R CA -0.639 55.438 56.100 -0.039 0.000 0.871 188 R CB 1.777 32.033 30.300 -0.074 0.000 1.170 188 R HN -0.136 nan 8.270 nan 0.000 0.446 189 D N 0.222 120.616 120.400 -0.011 0.000 2.764 189 D HA 0.136 4.776 4.640 -0.000 0.000 0.293 189 D C -1.213 175.099 176.300 0.019 0.000 1.287 189 D CA -0.324 53.684 54.000 0.013 0.000 0.768 189 D CB 1.675 42.477 40.800 0.003 0.000 1.288 189 D HN 0.440 nan 8.370 nan 0.000 0.426 190 S N -0.463 115.252 115.700 0.026 0.000 2.651 190 S HA 0.818 5.288 4.470 -0.000 0.000 0.291 190 S C -0.117 174.478 174.600 -0.008 0.000 1.141 190 S CA -0.596 57.609 58.200 0.009 0.000 1.027 190 S CB 1.751 64.953 63.200 0.003 0.000 1.043 190 S HN 0.658 nan 8.310 nan 0.000 0.530 191 c N 0.207 118.816 118.600 0.015 0.000 3.336 191 c HA 0.569 5.139 4.570 -0.000 0.000 0.352 191 c C -1.097 173.031 174.090 0.063 0.000 1.567 191 c CA -0.530 55.819 56.329 0.032 0.000 1.328 191 c CB 1.336 43.872 42.510 0.043 0.000 1.922 191 c HN 0.992 nan 8.230 nan 0.000 0.439 192 Q N 0.732 120.579 119.800 0.078 0.000 2.269 192 Q HA 0.405 4.745 4.340 -0.000 0.000 0.300 192 Q C 0.922 177.009 176.000 0.144 0.000 1.070 192 Q CA 2.016 57.884 55.803 0.108 0.000 0.957 192 Q CB 0.041 28.840 28.738 0.102 0.000 1.131 192 Q HN 1.378 nan 8.270 nan 0.000 0.377 193 G N 2.594 111.500 108.800 0.177 0.000 2.259 193 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 193 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 193 G C 0.491 175.566 174.900 0.290 0.000 1.001 193 G CA 0.084 45.342 45.100 0.262 0.000 0.627 193 G HN 0.606 nan 8.290 nan 0.000 0.501 194 D N 1.147 121.651 120.400 0.173 0.000 2.354 194 D HA 0.215 4.855 4.640 -0.000 0.000 0.209 194 D C 1.392 177.742 176.300 0.084 0.000 1.015 194 D CA 0.676 54.751 54.000 0.125 0.000 0.867 194 D CB 0.178 41.012 40.800 0.056 0.000 0.933 194 D HN 0.354 nan 8.370 nan 0.000 0.520 195 S N -0.441 115.311 115.700 0.086 0.000 2.553 195 S HA 0.221 4.691 4.470 -0.000 0.000 0.293 195 S C 1.643 176.225 174.600 -0.029 0.000 1.296 195 S CA 0.944 59.181 58.200 0.061 0.000 1.046 195 S CB 0.760 64.059 63.200 0.166 0.000 0.810 195 S HN 0.488 nan 8.310 nan 0.000 0.505 196 G N 1.776 110.540 108.800 -0.060 0.000 2.328 196 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.256 196 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.256 196 G C 0.529 175.428 174.900 -0.002 0.000 1.014 196 G CA 0.263 45.316 45.100 -0.078 0.000 0.620 196 G HN 1.199 nan 8.290 nan 0.000 0.530 197 G N 1.185 110.002 108.800 0.028 0.000 2.732 197 G HA2 0.473 4.433 3.960 -0.000 0.000 0.244 197 G HA3 0.473 4.433 3.960 -0.000 0.000 0.244 197 G C -1.769 173.175 174.900 0.074 0.000 1.226 197 G CA 0.216 45.348 45.100 0.054 0.000 0.860 197 G HN 0.490 nan 8.290 nan 0.000 0.583 198 P HA 0.359 nan 4.420 nan 0.000 0.293 198 P C -1.198 176.109 177.300 0.012 0.000 1.291 198 P CA -0.702 62.428 63.100 0.051 0.000 0.867 198 P CB 2.128 33.880 31.700 0.086 0.000 1.074 199 L N 4.622 125.822 121.223 -0.038 0.000 2.388 199 L HA 0.391 4.731 4.340 -0.000 0.000 0.267 199 L C -0.775 176.013 176.870 -0.138 0.000 0.995 199 L CA -0.884 53.864 54.840 -0.153 0.000 0.864 199 L CB 0.886 42.699 42.059 -0.410 0.000 1.216 199 L HN 0.202 nan 8.230 nan 0.000 0.430 200 V N 1.774 121.686 119.914 -0.003 0.000 2.630 200 V HA 0.839 4.959 4.120 -0.000 0.000 0.305 200 V C -0.265 176.057 176.094 0.379 0.000 1.046 200 V CA -0.528 61.867 62.300 0.158 0.000 0.934 200 V CB 1.300 33.310 31.823 0.312 0.000 1.003 200 V HN 0.823 nan 8.190 nan 0.000 0.451 201 c N 3.292 122.073 118.600 0.302 0.000 2.634 201 c HA 0.631 5.201 4.570 -0.000 0.000 0.313 201 c C -0.134 174.002 174.090 0.075 0.000 1.198 201 c CA -0.913 55.558 56.329 0.237 0.000 1.605 201 c CB 1.526 44.046 42.510 0.016 0.000 2.196 201 c HN 1.062 nan 8.230 nan 0.000 0.486 202 K N 1.831 122.030 120.400 -0.335 0.000 2.264 202 K HA 0.614 4.934 4.320 -0.000 0.000 0.277 202 K C -1.208 175.251 176.600 -0.234 0.000 1.067 202 K CA -0.074 55.804 56.287 -0.682 0.000 0.900 202 K CB 0.466 32.282 32.500 -1.139 0.000 1.124 202 K HN 0.615 nan 8.250 nan 0.000 0.469 203 V N 4.541 124.387 119.914 -0.113 0.000 2.495 203 V HA 0.198 4.318 4.120 -0.000 0.000 0.298 203 V C 0.223 176.284 176.094 -0.055 0.000 1.031 203 V CA -0.947 61.334 62.300 -0.030 0.000 0.871 203 V CB 1.315 33.165 31.823 0.044 0.000 0.988 203 V HN 1.062 nan 8.190 nan 0.000 0.432 204 N N 3.000 121.670 118.700 -0.050 0.000 2.708 204 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 204 N C 0.944 176.423 175.510 -0.051 0.000 1.097 204 N CA 0.445 53.470 53.050 -0.042 0.000 0.710 204 N CB -0.639 37.830 38.487 -0.031 0.000 1.032 204 N HN 1.523 nan 8.380 nan 0.000 0.551 205 G N -0.052 108.695 108.800 -0.088 0.000 2.225 205 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 205 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 205 G C 0.015 174.858 174.900 -0.096 0.000 1.060 205 G CA 0.662 45.702 45.100 -0.101 0.000 0.833 205 G HN 0.936 nan 8.290 nan 0.000 0.498 206 T N -3.669 110.803 114.554 -0.136 0.000 3.105 206 T HA 0.481 4.831 4.350 -0.000 0.000 0.321 206 T C -0.452 174.216 174.700 -0.054 0.000 1.135 206 T CA -0.918 61.156 62.100 -0.043 0.000 1.053 206 T CB 0.992 69.881 68.868 0.035 0.000 1.133 206 T HN 0.495 nan 8.240 nan 0.000 0.463 207 W N 2.944 124.323 121.300 0.132 0.000 2.356 207 W HA 0.597 5.257 4.660 -0.000 0.000 0.311 207 W C -0.169 176.351 176.519 0.001 0.000 1.328 207 W CA -0.803 56.614 57.345 0.120 0.000 1.251 207 W CB 0.486 30.084 29.460 0.229 0.000 1.280 207 W HN 0.507 nan 8.180 nan 0.000 0.524 208 L N 2.863 124.240 121.223 0.256 0.000 2.362 208 L HA 0.344 4.684 4.340 -0.000 0.000 0.271 208 L C 0.073 176.985 176.870 0.070 0.000 1.002 208 L CA -1.247 53.694 54.840 0.169 0.000 0.818 208 L CB 1.847 44.100 42.059 0.323 0.000 1.298 208 L HN 0.305 nan 8.230 nan 0.000 0.420 209 Q N 1.411 121.193 119.800 -0.030 0.000 2.344 209 Q HA 0.282 4.622 4.340 -0.000 0.000 0.253 209 Q C 0.529 176.482 176.000 -0.078 0.000 1.050 209 Q CA -0.087 55.658 55.803 -0.098 0.000 0.912 209 Q CB 1.493 30.154 28.738 -0.127 0.000 1.258 209 Q HN 0.862 nan 8.270 nan 0.000 0.443 210 A N 3.351 125.980 122.820 -0.318 0.000 1.975 210 A HA 0.265 4.585 4.320 -0.000 0.000 0.215 210 A C 0.787 178.270 177.584 -0.170 0.000 1.170 210 A CA 1.106 52.859 52.037 -0.474 0.000 0.656 210 A CB 0.265 18.482 19.000 -1.304 0.000 0.821 210 A HN 0.720 nan 8.150 nan 0.000 0.449 211 G N -2.316 106.393 108.800 -0.152 0.000 2.708 211 G HA2 0.507 4.467 3.960 -0.000 0.000 0.289 211 G HA3 0.507 4.467 3.960 -0.000 0.000 0.289 211 G C -1.693 173.269 174.900 0.104 0.000 1.416 211 G CA -0.300 44.797 45.100 -0.003 0.000 0.829 211 G HN 0.298 nan 8.290 nan 0.000 0.480 212 V N 0.502 120.539 119.914 0.205 0.000 2.487 212 V HA 0.360 4.480 4.120 -0.000 0.000 0.298 212 V C 0.286 176.513 176.094 0.222 0.000 1.028 212 V CA -0.737 61.668 62.300 0.175 0.000 0.860 212 V CB 1.660 33.538 31.823 0.091 0.000 0.991 212 V HN 0.636 nan 8.190 nan 0.000 0.427 213 V N 4.090 124.100 119.914 0.160 0.000 2.509 213 V HA 0.057 4.177 4.120 -0.000 0.000 0.297 213 V C 1.116 177.178 176.094 -0.053 0.000 1.014 213 V CA 1.333 63.555 62.300 -0.130 0.000 1.127 213 V CB 0.668 32.449 31.823 -0.070 0.000 0.925 213 V HN 1.090 nan 8.190 nan 0.000 0.480 214 S N 5.136 120.761 115.700 -0.125 0.000 3.200 214 S HA 0.358 4.828 4.470 -0.000 0.000 0.209 214 S C 0.053 174.793 174.600 0.233 0.000 0.869 214 S CA 0.125 58.429 58.200 0.174 0.000 0.820 214 S CB 0.515 63.861 63.200 0.244 0.000 0.834 214 S HN 0.881 nan 8.310 nan 0.000 0.622 215 W N -0.028 121.181 121.300 -0.153 0.000 2.962 215 W HA 0.662 5.322 4.660 -0.000 0.000 0.405 215 W C -0.414 176.042 176.519 -0.106 0.000 1.121 215 W CA -0.432 56.827 57.345 -0.142 0.000 1.164 215 W CB 0.278 29.650 29.460 -0.146 0.000 1.489 215 W HN 0.714 nan 8.180 nan 0.000 0.599 216 G N 0.108 108.985 108.800 0.127 0.000 2.325 216 G HA2 0.305 4.265 3.960 -0.000 0.000 0.297 216 G HA3 0.305 4.265 3.960 -0.000 0.000 0.297 216 G C -2.112 172.931 174.900 0.239 0.000 1.448 216 G CA -0.868 44.230 45.100 -0.004 0.000 0.838 216 G HN 0.754 nan 8.290 nan 0.000 0.579 220 c N 1.076 119.679 118.600 0.006 0.000 3.163 220 c HA 0.797 5.367 4.570 -0.000 0.000 0.228 220 c C -0.379 173.706 174.090 -0.009 0.000 1.593 220 c CA -0.639 55.690 56.329 -0.001 0.000 1.489 220 c CB -1.146 41.371 42.510 0.011 0.000 2.294 220 c HN 0.574 nan 8.230 nan 0.000 0.508 221 Q N 1.121 120.893 119.800 -0.047 0.000 2.852 221 Q HA 0.181 4.521 4.340 -0.000 0.000 0.250 221 Q C -3.039 172.910 176.000 -0.084 0.000 0.988 221 Q CA -0.725 55.041 55.803 -0.061 0.000 0.905 221 Q CB 1.140 29.836 28.738 -0.069 0.000 1.896 221 Q HN 0.129 nan 8.270 nan 0.000 0.464 222 P HA 0.003 nan 4.420 nan 0.000 0.263 222 P C -0.054 177.174 177.300 -0.121 0.000 1.195 222 P CA 0.405 63.457 63.100 -0.079 0.000 0.762 222 P CB 0.310 31.974 31.700 -0.059 0.000 0.799 223 N N 1.670 120.299 118.700 -0.118 0.000 2.714 223 N HA -0.169 4.571 4.740 -0.000 0.000 0.250 223 N C -0.371 174.949 175.510 -0.316 0.000 1.117 223 N CA 0.818 53.775 53.050 -0.155 0.000 0.719 223 N CB -0.836 37.572 38.487 -0.132 0.000 1.081 223 N HN 0.581 nan 8.380 nan 0.000 0.557 224 R N -0.561 119.752 120.500 -0.312 0.000 2.638 224 R HA 0.254 4.593 4.340 -0.000 0.000 0.261 224 R C -2.439 173.760 176.300 -0.169 0.000 1.515 224 R CA -1.072 54.705 56.100 -0.537 0.000 1.623 224 R CB 1.111 31.136 30.300 -0.458 0.000 1.347 224 R HN 0.147 nan 8.270 nan 0.000 0.705 225 P HA 0.019 nan 4.420 nan 0.000 0.270 225 P C 0.491 177.832 177.300 0.069 0.000 1.223 225 P CA 0.004 63.140 63.100 0.061 0.000 0.785 225 P CB 0.835 32.580 31.700 0.074 0.000 0.923 226 G N 1.775 110.589 108.800 0.023 0.000 2.406 226 G HA2 0.364 4.324 3.960 -0.000 0.000 0.251 226 G HA3 0.364 4.324 3.960 -0.000 0.000 0.251 226 G C -0.154 174.646 174.900 -0.166 0.000 1.271 226 G CA -0.352 44.690 45.100 -0.098 0.000 0.859 226 G HN 0.333 nan 8.290 nan 0.000 0.540 227 I N 1.529 121.782 120.570 -0.529 0.000 2.437 227 I HA 0.437 4.607 4.170 -0.000 0.000 0.298 227 I C -0.636 175.184 176.117 -0.495 0.000 0.984 227 I CA -1.283 59.675 61.300 -0.569 0.000 1.214 227 I CB 1.079 38.290 38.000 -1.316 0.000 1.365 227 I HN 0.356 nan 8.210 nan 0.000 0.469 228 Y N 1.897 122.092 120.300 -0.175 0.000 2.545 228 Y HA 0.372 4.922 4.550 -0.000 0.000 0.348 228 Y C 0.541 176.442 175.900 0.002 0.000 1.002 228 Y CA -1.034 57.031 58.100 -0.058 0.000 1.039 228 Y CB 1.505 39.931 38.460 -0.057 0.000 1.271 228 Y HN 0.377 nan 8.280 nan 0.000 0.467 229 T N 3.055 117.728 114.554 0.198 0.000 2.752 229 T HA 0.154 4.504 4.350 -0.000 0.000 0.295 229 T C 0.216 175.032 174.700 0.193 0.000 0.923 229 T CA -0.478 61.723 62.100 0.169 0.000 1.112 229 T CB -0.100 68.832 68.868 0.107 0.000 0.884 229 T HN 0.404 nan 8.240 nan 0.000 0.525 230 R N 3.760 124.373 120.500 0.189 0.000 2.446 230 R HA 0.099 4.439 4.340 -0.000 0.000 0.314 230 R C 0.953 177.420 176.300 0.279 0.000 1.003 230 R CA -0.208 56.008 56.100 0.195 0.000 1.018 230 R CB 0.120 30.522 30.300 0.170 0.000 0.945 230 R HN 0.498 nan 8.270 nan 0.000 0.419 231 V N 3.584 123.640 119.914 0.236 0.000 2.307 231 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 231 V C 2.427 178.680 176.094 0.265 0.000 1.045 231 V CA 2.328 64.782 62.300 0.257 0.000 1.024 231 V CB -0.697 31.233 31.823 0.179 0.000 0.651 231 V HN 1.014 nan 8.190 nan 0.000 0.449 232 T N -1.759 112.937 114.554 0.237 0.000 2.802 232 T HA -0.353 3.997 4.350 -0.000 0.000 0.269 232 T C 1.806 176.581 174.700 0.124 0.000 1.062 232 T CA 2.158 64.361 62.100 0.171 0.000 1.133 232 T CB -0.720 68.236 68.868 0.148 0.000 0.852 232 T HN 0.511 nan 8.240 nan 0.000 0.485 233 Y N 1.044 121.346 120.300 0.003 0.000 2.421 233 Y HA 0.072 4.622 4.550 -0.000 0.000 0.292 233 Y C 1.019 176.693 175.900 -0.377 0.000 1.136 233 Y CA 0.386 58.360 58.100 -0.210 0.000 1.255 233 Y CB -0.025 38.240 38.460 -0.325 0.000 0.991 233 Y HN 0.314 nan 8.280 nan 0.000 0.552 234 Y N -1.473 119.010 120.300 0.304 0.000 2.612 234 Y HA 0.181 4.731 4.550 -0.000 0.000 0.250 234 Y C 1.511 177.569 175.900 0.262 0.000 1.175 234 Y CA -0.472 57.821 58.100 0.322 0.000 1.205 234 Y CB -0.155 38.515 38.460 0.349 0.000 1.201 234 Y HN -0.030 nan 8.280 nan 0.000 0.532 235 L N -0.209 121.142 121.223 0.213 0.000 2.021 235 L HA -0.311 4.029 4.340 -0.000 0.000 0.215 235 L C 1.756 178.665 176.870 0.065 0.000 1.074 235 L CA 1.652 56.523 54.840 0.051 0.000 0.760 235 L CB -0.260 41.832 42.059 0.055 0.000 0.889 235 L HN 0.213 nan 8.230 nan 0.000 0.433 236 D N -1.057 119.440 120.400 0.161 0.000 2.116 236 D HA -0.255 4.385 4.640 -0.000 0.000 0.193 236 D C 1.661 178.102 176.300 0.234 0.000 0.998 236 D CA 1.282 55.391 54.000 0.182 0.000 0.836 236 D CB -0.322 40.564 40.800 0.143 0.000 0.951 236 D HN 0.446 nan 8.370 nan 0.000 0.449 237 W N 1.324 122.728 121.300 0.173 0.000 2.358 237 W HA -0.071 4.588 4.660 -0.000 0.000 0.303 237 W C 2.077 178.712 176.519 0.193 0.000 1.208 237 W CA 1.075 58.544 57.345 0.206 0.000 1.274 237 W CB -0.362 29.309 29.460 0.351 0.000 1.138 237 W HN -0.103 nan 8.180 nan 0.000 0.515 238 I N -0.332 120.335 120.570 0.162 0.000 2.142 238 I HA -0.362 3.808 4.170 -0.000 0.000 0.240 238 I C 2.249 178.229 176.117 -0.229 0.000 1.078 238 I CA 1.448 62.667 61.300 -0.134 0.000 1.343 238 I CB -1.006 36.941 38.000 -0.088 0.000 1.046 238 I HN -0.035 nan 8.210 nan 0.000 0.405 239 H N -0.250 118.768 119.070 -0.086 0.000 2.560 239 H HA -0.159 4.397 4.556 -0.000 0.000 0.283 239 H C 1.941 177.123 175.328 -0.242 0.000 1.028 239 H CA 0.942 56.900 56.048 -0.150 0.000 1.221 239 H CB -0.621 29.095 29.762 -0.078 0.000 1.363 239 H HN 0.423 nan 8.280 nan 0.000 0.594 240 H N -0.297 118.574 119.070 -0.331 0.000 2.502 240 H HA -0.091 4.465 4.556 -0.000 0.000 0.283 240 H C 0.730 175.570 175.328 -0.814 0.000 1.015 240 H CA 1.106 56.805 56.048 -0.582 0.000 1.298 240 H CB 0.305 29.585 29.762 -0.804 0.000 1.411 240 H HN 0.330 nan 8.280 nan 0.000 0.556 241 Y N -1.031 119.078 120.300 -0.319 0.000 2.664 241 Y HA 0.191 4.741 4.550 -0.000 0.000 0.278 241 Y C 1.058 176.448 175.900 -0.850 0.000 1.130 241 Y CA -0.090 57.692 58.100 -0.529 0.000 1.260 241 Y CB 0.629 38.634 38.460 -0.759 0.000 1.369 241 Y HN -0.181 nan 8.280 nan 0.000 0.499 242 V N 4.091 123.577 119.914 -0.713 0.000 2.408 242 V HA 0.219 4.339 4.120 -0.000 0.000 0.267 242 V C -2.269 173.649 176.094 -0.294 0.000 1.047 242 V CA -2.164 59.661 62.300 -0.792 0.000 0.937 242 V CB 0.508 31.978 31.823 -0.588 0.000 0.999 242 V HN -0.044 nan 8.190 nan 0.000 0.472 243 P HA 0.030 nan 4.420 nan 0.000 0.264 243 P C -0.003 177.321 177.300 0.040 0.000 1.183 243 P CA 0.117 63.190 63.100 -0.045 0.000 0.763 243 P CB 0.420 32.171 31.700 0.085 0.000 0.807 244 K N 0.000 120.362 120.400 -0.063 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.208 56.287 -0.131 0.000 0.838 244 K CB 0.000 32.353 32.500 -0.246 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543