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 2vwo_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGEQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR 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 0.000 176.065 176.117 -0.086 0.000 1.063 16 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 17 V N 5.280 125.144 119.914 -0.083 0.000 2.432 17 V HA 0.794 4.915 4.120 0.001 0.000 0.275 17 V C 1.042 177.081 176.094 -0.092 0.000 1.043 17 V CA 0.949 63.167 62.300 -0.136 0.000 0.925 17 V CB 0.750 32.518 31.823 -0.091 0.000 0.985 17 V HN 1.171 nan 8.190 nan 0.000 0.466 18 G N 4.013 112.746 108.800 -0.111 0.000 2.539 18 G HA2 0.272 4.233 3.960 0.001 0.000 0.256 18 G HA3 0.272 4.233 3.960 0.001 0.000 0.256 18 G C 0.664 175.533 174.900 -0.052 0.000 1.233 18 G CA -0.237 44.828 45.100 -0.058 0.000 0.936 18 G HN 2.354 nan 8.290 nan 0.000 0.571 19 G N -1.666 107.115 108.800 -0.032 0.000 2.601 19 G HA2 0.266 4.227 3.960 0.001 0.000 0.252 19 G HA3 0.266 4.227 3.960 0.001 0.000 0.252 19 G C -0.083 174.794 174.900 -0.038 0.000 1.294 19 G CA 1.697 46.778 45.100 -0.032 0.000 0.912 19 G HN 1.954 nan 8.290 nan 0.000 0.574 20 Q N -0.934 118.838 119.800 -0.048 0.000 2.626 20 Q HA 0.564 4.905 4.340 0.001 0.000 0.300 20 Q C -0.925 175.031 176.000 -0.073 0.000 0.988 20 Q CA -0.983 54.790 55.803 -0.050 0.000 0.761 20 Q CB 1.627 30.341 28.738 -0.039 0.000 1.494 20 Q HN 0.682 nan 8.270 nan 0.000 0.439 21 E N 0.366 120.523 120.200 -0.072 0.000 2.373 21 E HA 0.171 4.521 4.350 0.001 0.000 0.267 21 E C -0.778 175.759 176.600 -0.105 0.000 1.032 21 E CA -0.277 56.065 56.400 -0.096 0.000 0.889 21 E CB 0.757 30.412 29.700 -0.074 0.000 0.984 21 E HN 0.348 nan 8.360 nan 0.000 0.425 22 c N 3.892 122.407 118.600 -0.143 0.000 2.629 22 c HA 0.106 4.677 4.570 0.001 0.000 0.410 22 c C 0.889 174.904 174.090 -0.125 0.000 1.339 22 c CA -0.412 55.826 56.329 -0.151 0.000 1.810 22 c CB -0.743 41.644 42.510 -0.204 0.000 2.549 22 c HN 0.592 nan 8.230 nan 0.000 0.589 23 K N 1.547 121.882 120.400 -0.110 0.000 2.118 23 K HA 0.125 4.446 4.320 0.001 0.000 0.240 23 K C 0.099 176.637 176.600 -0.104 0.000 1.035 23 K CA -0.580 55.654 56.287 -0.088 0.000 0.899 23 K CB 0.387 32.846 32.500 -0.068 0.000 1.085 23 K HN 0.596 nan 8.250 nan 0.000 0.498 24 D N 0.377 120.729 120.400 -0.080 0.000 2.586 24 D HA -0.030 4.611 4.640 0.001 0.000 0.234 24 D C 1.058 177.293 176.300 -0.109 0.000 1.132 24 D CA 1.690 55.641 54.000 -0.082 0.000 0.860 24 D CB 0.425 41.192 40.800 -0.055 0.000 1.159 24 D HN 0.765 nan 8.370 nan 0.000 0.490 25 G N 3.305 112.019 108.800 -0.144 0.000 2.179 25 G HA2 -0.374 3.587 3.960 0.001 0.000 0.260 25 G HA3 -0.374 3.587 3.960 0.001 0.000 0.260 25 G C 0.957 175.694 174.900 -0.271 0.000 0.977 25 G CA 0.649 45.641 45.100 -0.180 0.000 0.641 25 G HN 0.583 nan 8.290 nan 0.000 0.533 26 E N -0.859 119.175 120.200 -0.278 0.000 2.230 26 E HA 0.123 4.474 4.350 0.001 0.000 0.192 26 E C 0.784 177.051 176.600 -0.555 0.000 0.987 26 E CA 1.111 57.319 56.400 -0.320 0.000 0.841 26 E CB -0.007 29.569 29.700 -0.207 0.000 0.783 26 E HN 0.533 nan 8.360 nan 0.000 0.481 27 c N 1.904 120.127 118.600 -0.628 0.000 3.401 27 c HA 0.328 4.899 4.570 0.001 0.000 0.204 27 c C -1.835 171.636 174.090 -1.032 0.000 1.522 27 c CA -1.030 54.750 56.329 -0.915 0.000 1.409 27 c CB 0.489 42.716 42.510 -0.471 0.000 1.967 27 c HN 0.345 nan 8.230 nan 0.000 0.496 28 P HA -0.027 nan 4.420 nan 0.000 0.236 28 P C 0.759 177.810 177.300 -0.416 0.000 1.177 28 P CA 0.898 63.618 63.100 -0.633 0.000 0.773 28 P CB -0.015 31.397 31.700 -0.480 0.000 0.878 29 W N -0.490 120.762 121.300 -0.079 0.000 3.256 29 W HA 0.388 5.049 4.660 0.002 0.000 0.269 29 W C 0.596 177.111 176.519 -0.007 0.000 1.310 29 W CA -0.658 56.656 57.345 -0.051 0.000 1.673 29 W CB -1.515 27.911 29.460 -0.057 0.000 1.115 29 W HN -0.127 nan 8.180 nan 0.000 0.686 30 Q N 2.517 122.320 119.800 0.006 0.000 2.311 30 Q HA 0.450 4.791 4.340 0.001 0.000 0.272 30 Q C -0.309 175.755 176.000 0.107 0.000 1.012 30 Q CA 0.328 56.186 55.803 0.092 0.000 0.891 30 Q CB 0.966 29.710 28.738 0.010 0.000 1.201 30 Q HN 0.254 nan 8.270 nan 0.000 0.391 31 A N 3.813 126.708 122.820 0.124 0.000 2.354 31 A HA 0.774 5.095 4.320 0.001 0.000 0.321 31 A C -1.769 175.862 177.584 0.079 0.000 1.125 31 A CA -0.758 51.339 52.037 0.099 0.000 0.799 31 A CB 1.316 20.371 19.000 0.091 0.000 1.293 31 A HN 0.692 nan 8.150 nan 0.000 0.452 32 L N 1.398 122.642 121.223 0.035 0.000 2.381 32 L HA 0.576 4.917 4.340 0.001 0.000 0.274 32 L C -1.212 175.599 176.870 -0.097 0.000 0.988 32 L CA -0.273 54.538 54.840 -0.047 0.000 0.824 32 L CB 1.416 43.400 42.059 -0.126 0.000 1.263 32 L HN 0.619 nan 8.230 nan 0.000 0.410 33 L N 6.431 127.501 121.223 -0.255 0.000 2.290 33 L HA 0.484 4.825 4.340 0.001 0.000 0.284 33 L C -0.080 176.651 176.870 -0.232 0.000 1.078 33 L CA -0.495 54.160 54.840 -0.307 0.000 0.815 33 L CB 0.869 42.435 42.059 -0.821 0.000 1.162 33 L HN 0.632 nan 8.230 nan 0.000 0.435 34 I N 0.347 121.013 120.570 0.159 0.000 2.474 34 I HA 0.507 4.678 4.170 0.001 0.000 0.294 34 I C -0.314 176.079 176.117 0.460 0.000 1.005 34 I CA -0.862 60.598 61.300 0.266 0.000 1.113 34 I CB 1.764 39.837 38.000 0.121 0.000 1.289 34 I HN 0.549 nan 8.210 nan 0.000 0.436 35 N N 3.828 122.769 118.700 0.403 0.000 2.495 35 N HA 0.177 4.918 4.740 0.001 0.000 0.294 35 N C 0.447 176.026 175.510 0.115 0.000 1.276 35 N CA -0.442 52.729 53.050 0.202 0.000 0.973 35 N CB 0.210 38.662 38.487 -0.058 0.000 1.143 35 N HN 0.580 nan 8.380 nan 0.000 0.589 36 E N -0.620 119.609 120.200 0.048 0.000 2.401 36 E HA -0.109 4.242 4.350 0.001 0.000 0.199 36 E C 0.121 176.737 176.600 0.028 0.000 1.023 36 E CA 0.733 57.153 56.400 0.033 0.000 0.859 36 E CB -0.083 29.622 29.700 0.009 0.000 0.780 36 E HN 0.557 nan 8.360 nan 0.000 0.523 37 E N 0.586 120.805 120.200 0.032 0.000 2.465 37 E HA 0.027 4.378 4.350 0.001 0.000 0.191 37 E C 0.051 176.672 176.600 0.035 0.000 1.053 37 E CA -0.178 56.239 56.400 0.028 0.000 0.869 37 E CB -0.087 29.627 29.700 0.023 0.000 0.977 37 E HN 0.201 nan 8.360 nan 0.000 0.483 38 N N 1.669 120.399 118.700 0.051 0.000 2.741 38 N HA -0.201 4.540 4.740 0.001 0.000 0.251 38 N C -0.055 175.479 175.510 0.039 0.000 1.112 38 N CA 1.143 54.220 53.050 0.045 0.000 0.750 38 N CB -1.402 37.097 38.487 0.021 0.000 1.119 38 N HN 0.567 nan 8.380 nan 0.000 0.561 39 E N -0.044 120.197 120.200 0.068 0.000 2.191 39 E HA 0.578 4.929 4.350 0.001 0.000 0.274 39 E C 0.501 177.173 176.600 0.120 0.000 0.948 39 E CA -0.664 55.773 56.400 0.062 0.000 0.802 39 E CB 1.433 31.170 29.700 0.062 0.000 1.137 39 E HN 0.118 nan 8.360 nan 0.000 0.397 40 G N 1.904 110.722 108.800 0.031 0.000 2.441 40 G HA2 0.259 4.220 3.960 0.001 0.000 0.243 40 G HA3 0.259 4.220 3.960 0.001 0.000 0.243 40 G C -0.164 174.813 174.900 0.128 0.000 1.281 40 G CA -0.456 44.642 45.100 -0.002 0.000 0.854 40 G HN 0.678 nan 8.290 nan 0.000 0.560 41 F N -1.212 118.726 119.950 -0.020 0.000 2.880 41 F HA 0.562 5.090 4.527 0.001 0.000 0.346 41 F C 0.169 175.961 175.800 -0.013 0.000 1.054 41 F CA -1.194 56.802 58.000 -0.007 0.000 1.151 41 F CB 0.244 39.236 39.000 -0.012 0.000 1.066 41 F HN 0.522 nan 8.300 nan 0.000 0.566 42 c N 0.712 118.908 118.600 -0.674 0.000 3.307 42 c HA 0.758 5.329 4.570 0.001 0.000 0.333 42 c C 0.646 174.523 174.090 -0.356 0.000 1.291 42 c CA -0.560 55.488 56.329 -0.468 0.000 1.273 42 c CB 1.149 43.272 42.510 -0.646 0.000 1.580 42 c HN 0.694 nan 8.230 nan 0.000 0.481 43 G N 0.121 108.818 108.800 -0.171 0.000 2.531 43 G HA2 0.779 4.740 3.960 0.001 0.000 0.313 43 G HA3 0.779 4.740 3.960 0.001 0.000 0.313 43 G C -0.229 174.623 174.900 -0.080 0.000 1.238 43 G CA 0.244 45.300 45.100 -0.073 0.000 0.994 43 G HN 1.342 nan 8.290 nan 0.000 0.493 44 G N -2.112 106.693 108.800 0.008 0.000 2.682 44 G HA2 0.559 4.520 3.960 0.001 0.000 0.290 44 G HA3 0.559 4.520 3.960 0.001 0.000 0.290 44 G C -1.343 173.626 174.900 0.115 0.000 1.425 44 G CA -0.390 44.738 45.100 0.046 0.000 0.807 44 G HN 0.652 nan 8.290 nan 0.000 0.482 45 T N 1.082 115.719 114.554 0.139 0.000 2.812 45 T HA 0.444 4.794 4.350 0.001 0.000 0.282 45 T C 0.243 175.051 174.700 0.181 0.000 0.990 45 T CA -0.182 62.027 62.100 0.183 0.000 0.960 45 T CB 1.133 70.098 68.868 0.162 0.000 0.948 45 T HN 0.409 nan 8.240 nan 0.000 0.438 46 I N 4.054 124.746 120.570 0.204 0.000 2.587 46 I HA 0.080 4.250 4.170 0.001 0.000 0.284 46 I C 1.089 177.313 176.117 0.178 0.000 1.134 46 I CA 0.088 61.500 61.300 0.188 0.000 1.410 46 I CB 0.604 38.711 38.000 0.179 0.000 1.392 46 I HN 0.605 nan 8.210 nan 0.000 0.545 47 L N 5.018 126.362 121.223 0.202 0.000 2.425 47 L HA 0.159 4.500 4.340 0.001 0.000 0.215 47 L C 0.831 177.832 176.870 0.219 0.000 1.065 47 L CA 0.306 55.259 54.840 0.188 0.000 0.842 47 L CB -0.006 42.174 42.059 0.201 0.000 1.033 47 L HN 0.830 nan 8.230 nan 0.000 0.474 48 S N -2.402 113.482 115.700 0.307 0.000 2.683 48 S HA 0.184 4.655 4.470 0.001 0.000 0.269 48 S C 0.101 174.936 174.600 0.390 0.000 1.165 48 S CA -0.678 57.757 58.200 0.393 0.000 0.840 48 S CB 1.235 64.663 63.200 0.380 0.000 1.169 48 S HN -0.035 nan 8.310 nan 0.000 0.490 49 E N 0.137 120.490 120.200 0.255 0.000 2.160 49 E HA 0.095 4.446 4.350 0.001 0.000 0.195 49 E C 0.601 177.010 176.600 -0.318 0.000 0.991 49 E CA 1.834 58.121 56.400 -0.188 0.000 0.810 49 E CB -0.300 29.156 29.700 -0.407 0.000 0.742 49 E HN 0.575 nan 8.360 nan 0.000 0.466 50 F N -2.100 117.830 119.950 -0.033 0.000 2.706 50 F HA 0.251 4.778 4.527 0.001 0.000 0.308 50 F C -0.287 175.256 175.800 -0.429 0.000 1.095 50 F CA -0.203 57.638 58.000 -0.265 0.000 1.244 50 F CB 0.662 39.421 39.000 -0.401 0.000 1.063 50 F HN -0.150 nan 8.300 nan 0.000 0.582 51 Y N 0.719 121.139 120.300 0.200 0.000 2.409 51 Y HA 0.565 5.116 4.550 0.001 0.000 0.343 51 Y C -0.201 175.779 175.900 0.135 0.000 0.973 51 Y CA -1.386 56.809 58.100 0.159 0.000 1.064 51 Y CB 1.534 40.083 38.460 0.147 0.000 1.207 51 Y HN -0.339 nan 8.280 nan 0.000 0.452 52 I N 4.353 125.090 120.570 0.277 0.000 2.509 52 I HA 0.277 4.447 4.170 0.001 0.000 0.293 52 I C -0.860 175.389 176.117 0.221 0.000 1.020 52 I CA -0.935 60.491 61.300 0.210 0.000 1.088 52 I CB 1.713 39.808 38.000 0.158 0.000 1.267 52 I HN 0.438 nan 8.210 nan 0.000 0.430 53 L N 5.508 126.844 121.223 0.190 0.000 2.289 53 L HA 0.650 4.991 4.340 0.001 0.000 0.285 53 L C 0.100 177.040 176.870 0.116 0.000 1.049 53 L CA 0.771 55.715 54.840 0.173 0.000 0.804 53 L CB 1.417 43.580 42.059 0.173 0.000 1.195 53 L HN 0.811 nan 8.230 nan 0.000 0.428 54 T N 3.014 117.617 114.554 0.081 0.000 2.647 54 T HA 0.814 5.165 4.350 0.001 0.000 0.295 54 T C -1.337 173.324 174.700 -0.064 0.000 1.126 54 T CA -0.096 62.001 62.100 -0.005 0.000 1.040 54 T CB 1.220 70.056 68.868 -0.053 0.000 1.472 54 T HN 0.817 nan 8.240 nan 0.000 0.500 55 A N 0.644 123.362 122.820 -0.171 0.000 2.309 55 A HA 0.721 5.042 4.320 0.001 0.000 0.298 55 A C 1.477 178.846 177.584 -0.359 0.000 1.165 55 A CA 0.221 52.100 52.037 -0.263 0.000 0.821 55 A CB 0.357 19.140 19.000 -0.361 0.000 1.102 55 A HN 1.181 nan 8.150 nan 0.000 0.500 56 A N 1.523 124.089 122.820 -0.424 0.000 1.948 56 A HA -0.222 4.099 4.320 0.001 0.000 0.220 56 A C 1.843 179.071 177.584 -0.594 0.000 1.177 56 A CA 2.014 53.738 52.037 -0.521 0.000 0.636 56 A CB -1.122 17.421 19.000 -0.763 0.000 0.815 56 A HN 1.129 nan 8.150 nan 0.000 0.449 57 H N -1.758 116.807 119.070 -0.840 0.000 2.489 57 H HA -0.103 4.454 4.556 0.001 0.000 0.293 57 H C 1.893 177.201 175.328 -0.033 0.000 1.066 57 H CA 1.440 57.184 56.048 -0.507 0.000 1.305 57 H CB -0.768 28.753 29.762 -0.403 0.000 1.386 57 H HN 0.434 nan 8.280 nan 0.000 0.551 58 c N 1.170 119.512 118.600 -0.430 0.000 2.446 58 c HA 0.019 4.590 4.570 0.001 0.000 0.279 58 c C 3.023 177.152 174.090 0.065 0.000 1.366 58 c CA 0.209 56.441 56.329 -0.163 0.000 1.763 58 c CB -0.943 41.370 42.510 -0.329 0.000 1.929 58 c HN 0.520 nan 8.230 nan 0.000 0.509 59 L N -0.941 120.320 121.223 0.064 0.000 2.275 59 L HA -0.120 4.221 4.340 0.001 0.000 0.215 59 L C 0.987 177.914 176.870 0.094 0.000 1.119 59 L CA 1.149 56.044 54.840 0.091 0.000 0.790 59 L CB -0.590 41.507 42.059 0.065 0.000 0.919 59 L HN 0.371 nan 8.230 nan 0.000 0.443 60 Y N 1.095 121.422 120.300 0.045 0.000 2.871 60 Y HA 0.347 4.898 4.550 0.001 0.000 0.378 60 Y C 1.385 177.299 175.900 0.024 0.000 1.069 60 Y CA -0.919 57.218 58.100 0.062 0.000 1.662 60 Y CB -1.570 36.947 38.460 0.095 0.000 1.561 60 Y HN 0.063 nan 8.280 nan 0.000 0.483 61 A N 0.936 123.549 122.820 -0.344 0.000 2.573 61 A HA -0.255 4.065 4.320 0.001 0.000 0.229 61 A C 1.749 179.275 177.584 -0.097 0.000 1.216 61 A CA 0.964 52.756 52.037 -0.410 0.000 1.085 61 A CB 0.279 18.802 19.000 -0.796 0.000 0.956 61 A HN 0.817 nan 8.150 nan 0.000 0.465 62 K N 1.376 121.735 120.400 -0.069 0.000 2.025 62 K HA -0.048 4.273 4.320 0.001 0.000 0.207 62 K C 0.594 177.209 176.600 0.024 0.000 1.049 62 K CA 1.377 57.655 56.287 -0.015 0.000 0.933 62 K CB -0.003 32.484 32.500 -0.021 0.000 0.714 62 K HN 0.703 nan 8.250 nan 0.000 0.438 63 R N -0.212 120.316 120.500 0.047 0.000 2.739 63 R HA 0.457 4.797 4.340 0.001 0.000 0.271 63 R C -1.406 174.990 176.300 0.160 0.000 1.010 63 R CA -0.929 55.192 56.100 0.035 0.000 0.897 63 R CB 1.758 32.040 30.300 -0.031 0.000 1.236 63 R HN 0.212 nan 8.270 nan 0.000 0.466 64 F N -1.597 118.397 119.950 0.073 0.000 2.686 64 F HA 0.681 5.209 4.527 0.001 0.000 0.311 64 F C -1.285 174.587 175.800 0.120 0.000 1.128 64 F CA -1.158 56.935 58.000 0.154 0.000 0.946 64 F CB 1.523 40.742 39.000 0.364 0.000 1.336 64 F HN 0.195 nan 8.300 nan 0.000 0.457 65 K N 0.743 121.327 120.400 0.307 0.000 2.349 65 K HA 0.839 5.160 4.320 0.001 0.000 0.243 65 K C -1.752 175.017 176.600 0.280 0.000 1.058 65 K CA -1.357 55.042 56.287 0.186 0.000 0.871 65 K CB 2.731 35.290 32.500 0.097 0.000 1.337 65 K HN 0.477 nan 8.250 nan 0.000 0.469 66 V N 1.404 121.436 119.914 0.198 0.000 2.495 66 V HA 0.401 4.522 4.120 0.001 0.000 0.298 66 V C -0.503 175.672 176.094 0.135 0.000 1.031 66 V CA -0.823 61.579 62.300 0.171 0.000 0.871 66 V CB 1.500 33.426 31.823 0.172 0.000 0.988 66 V HN 0.583 nan 8.190 nan 0.000 0.432 67 R N 3.376 123.926 120.500 0.083 0.000 2.393 67 R HA 0.782 5.123 4.340 0.001 0.000 0.310 67 R C -0.902 175.444 176.300 0.077 0.000 0.968 67 R CA -0.378 55.761 56.100 0.066 0.000 0.867 67 R CB 1.836 32.135 30.300 -0.001 0.000 1.124 67 R HN 0.689 nan 8.270 nan 0.000 0.450 68 V N 0.873 120.850 119.914 0.105 0.000 2.919 68 V HA 0.786 4.907 4.120 0.001 0.000 0.316 68 V C 0.737 176.877 176.094 0.077 0.000 1.077 68 V CA 0.110 62.468 62.300 0.095 0.000 0.977 68 V CB 1.485 33.372 31.823 0.107 0.000 1.039 68 V HN 0.960 nan 8.190 nan 0.000 0.441 69 G N 1.113 109.951 108.800 0.062 0.000 2.184 69 G HA2 -0.230 3.731 3.960 0.001 0.000 0.264 69 G HA3 -0.230 3.731 3.960 0.001 0.000 0.264 69 G C -0.016 174.915 174.900 0.051 0.000 0.975 69 G CA 0.507 45.632 45.100 0.043 0.000 0.642 69 G HN 1.136 nan 8.290 nan 0.000 0.536 70 D N -0.350 120.101 120.400 0.085 0.000 2.256 70 D HA 0.589 5.230 4.640 0.001 0.000 0.250 70 D C 1.452 177.909 176.300 0.261 0.000 1.093 70 D CA -0.470 53.600 54.000 0.117 0.000 0.882 70 D CB 0.536 41.355 40.800 0.031 0.000 1.185 70 D HN 0.343 nan 8.370 nan 0.000 0.437 71 R N 1.871 122.500 120.500 0.214 0.000 2.469 71 R HA 0.171 4.512 4.340 0.001 0.000 0.250 71 R C -0.003 176.452 176.300 0.258 0.000 0.909 71 R CA -0.316 55.905 56.100 0.202 0.000 1.050 71 R CB 0.537 30.858 30.300 0.036 0.000 1.256 71 R HN 0.213 nan 8.270 nan 0.000 0.550 72 N N 0.557 119.397 118.700 0.234 0.000 2.558 72 N HA -0.003 4.737 4.740 0.001 0.000 0.285 72 N C 0.221 175.796 175.510 0.109 0.000 1.112 72 N CA -0.074 53.087 53.050 0.185 0.000 0.857 72 N CB 1.777 40.318 38.487 0.091 0.000 1.376 72 N HN -0.002 nan 8.380 nan 0.000 0.526 73 T N -0.380 114.224 114.554 0.083 0.000 3.113 73 T HA 0.060 4.410 4.350 0.001 0.000 0.263 73 T C 0.676 175.368 174.700 -0.013 0.000 1.143 73 T CA 0.950 63.018 62.100 -0.053 0.000 1.090 73 T CB 0.009 68.785 68.868 -0.154 0.000 0.922 73 T HN 0.538 nan 8.240 nan 0.000 0.521 74 E N 0.290 120.503 120.200 0.022 0.000 2.481 74 E HA 0.158 4.509 4.350 0.001 0.000 0.198 74 E C 0.046 176.654 176.600 0.015 0.000 1.027 74 E CA -0.033 56.377 56.400 0.017 0.000 0.900 74 E CB 0.378 30.094 29.700 0.026 0.000 0.993 74 E HN 0.434 nan 8.360 nan 0.000 0.482 75 Q N 0.751 120.561 119.800 0.017 0.000 2.305 75 Q HA 0.258 4.599 4.340 0.001 0.000 0.271 75 Q C -1.045 174.961 176.000 0.009 0.000 1.046 75 Q CA -0.229 55.582 55.803 0.013 0.000 0.798 75 Q CB 2.157 30.906 28.738 0.018 0.000 1.286 75 Q HN 0.114 nan 8.270 nan 0.000 0.435 76 E N 2.616 122.819 120.200 0.004 0.000 2.217 76 E HA 0.065 4.416 4.350 0.001 0.000 0.279 76 E C -0.244 176.359 176.600 0.005 0.000 1.068 76 E CA -0.001 56.400 56.400 0.002 0.000 0.882 76 E CB 0.754 30.452 29.700 -0.003 0.000 1.039 76 E HN 0.359 nan 8.360 nan 0.000 0.418 77 E N 2.232 122.437 120.200 0.008 0.000 2.221 77 E HA 0.435 4.786 4.350 0.001 0.000 0.268 77 E C 0.111 176.714 176.600 0.006 0.000 0.933 77 E CA -1.226 55.179 56.400 0.008 0.000 0.809 77 E CB 1.230 30.938 29.700 0.014 0.000 1.190 77 E HN 0.426 nan 8.360 nan 0.000 0.406 78 G N -0.072 108.730 108.800 0.004 0.000 2.265 78 G HA2 0.296 4.257 3.960 0.001 0.000 0.240 78 G HA3 0.296 4.257 3.960 0.001 0.000 0.240 78 G C 0.957 175.861 174.900 0.006 0.000 1.270 78 G CA 0.271 45.373 45.100 0.003 0.000 0.901 78 G HN 0.992 nan 8.290 nan 0.000 0.507 79 G N 1.507 110.312 108.800 0.009 0.000 2.213 79 G HA2 -0.225 3.735 3.960 0.001 0.000 0.226 79 G HA3 -0.225 3.735 3.960 0.001 0.000 0.226 79 G C 0.306 175.221 174.900 0.025 0.000 0.992 79 G CA 0.243 45.353 45.100 0.016 0.000 0.632 79 G HN 0.786 nan 8.290 nan 0.000 0.511 80 E N 0.887 121.099 120.200 0.020 0.000 2.384 80 E HA 0.521 4.872 4.350 0.001 0.000 0.266 80 E C 0.372 176.985 176.600 0.021 0.000 1.012 80 E CA 0.615 57.029 56.400 0.024 0.000 0.901 80 E CB 1.077 30.784 29.700 0.012 0.000 0.967 80 E HN 0.928 nan 8.360 nan 0.000 0.435 81 A N 2.502 125.346 122.820 0.041 0.000 2.572 81 A HA 0.545 4.866 4.320 0.001 0.000 0.295 81 A C -1.168 176.440 177.584 0.040 0.000 1.072 81 A CA -0.681 51.368 52.037 0.019 0.000 0.691 81 A CB 1.543 20.567 19.000 0.039 0.000 1.291 81 A HN 0.336 nan 8.150 nan 0.000 0.404 82 V N 2.757 122.637 119.914 -0.056 0.000 2.513 82 V HA 0.532 4.653 4.120 0.001 0.000 0.299 82 V C -0.548 175.443 176.094 -0.172 0.000 1.035 82 V CA -0.467 61.814 62.300 -0.032 0.000 0.889 82 V CB 1.553 33.356 31.823 -0.033 0.000 0.988 82 V HN 0.893 nan 8.190 nan 0.000 0.440 83 H N 2.481 121.555 119.070 0.007 0.000 2.679 83 H HA 0.455 5.012 4.556 0.001 0.000 0.360 83 H C -0.724 174.607 175.328 0.005 0.000 1.105 83 H CA -0.572 55.476 56.048 -0.001 0.000 1.196 83 H CB 2.479 32.239 29.762 -0.002 0.000 1.636 83 H HN 0.681 nan 8.280 nan 0.000 0.531 84 E N 1.444 121.691 120.200 0.078 0.000 2.319 84 E HA 0.271 4.622 4.350 0.001 0.000 0.268 84 E C -0.416 176.202 176.600 0.029 0.000 1.050 84 E CA -0.752 55.663 56.400 0.025 0.000 0.878 84 E CB 1.772 31.464 29.700 -0.013 0.000 1.066 84 E HN 0.157 nan 8.360 nan 0.000 0.406 85 V N 2.607 122.494 119.914 -0.046 0.000 2.407 85 V HA 0.014 4.134 4.120 0.001 0.000 0.278 85 V C 1.095 177.153 176.094 -0.061 0.000 1.037 85 V CA 0.095 62.362 62.300 -0.054 0.000 0.900 85 V CB 1.216 32.949 31.823 -0.150 0.000 0.983 85 V HN 0.818 nan 8.190 nan 0.000 0.459 86 E N 4.191 124.373 120.200 -0.029 0.000 2.086 86 E HA 0.053 4.403 4.350 0.001 0.000 0.190 86 E C -0.068 176.510 176.600 -0.037 0.000 0.975 86 E CA 0.768 57.147 56.400 -0.035 0.000 0.813 86 E CB 0.647 30.328 29.700 -0.033 0.000 0.768 86 E HN 0.525 nan 8.360 nan 0.000 0.457 87 V N 1.367 121.269 119.914 -0.021 0.000 2.808 87 V HA 0.296 4.416 4.120 0.001 0.000 0.308 87 V C -0.783 175.336 176.094 0.042 0.000 1.099 87 V CA -0.964 61.337 62.300 0.001 0.000 0.920 87 V CB 2.008 33.835 31.823 0.007 0.000 1.014 87 V HN -0.064 nan 8.190 nan 0.000 0.425 88 V N 5.454 125.400 119.914 0.054 0.000 2.398 88 V HA 0.529 4.650 4.120 0.001 0.000 0.286 88 V C -0.319 175.843 176.094 0.114 0.000 1.026 88 V CA -0.341 62.026 62.300 0.111 0.000 0.868 88 V CB 1.645 33.543 31.823 0.124 0.000 0.982 88 V HN 0.716 nan 8.190 nan 0.000 0.443 89 I N 5.165 125.827 120.570 0.154 0.000 2.371 89 I HA 0.405 4.576 4.170 0.001 0.000 0.282 89 I C 0.110 176.408 176.117 0.303 0.000 1.031 89 I CA -0.159 61.235 61.300 0.157 0.000 1.180 89 I CB 0.925 38.954 38.000 0.048 0.000 1.336 89 I HN 0.504 nan 8.210 nan 0.000 0.467 90 K N 4.934 125.496 120.400 0.269 0.000 2.130 90 K HA 0.263 4.584 4.320 0.001 0.000 0.268 90 K C 0.019 176.849 176.600 0.383 0.000 0.983 90 K CA -0.685 55.773 56.287 0.285 0.000 0.893 90 K CB 0.824 33.438 32.500 0.190 0.000 1.066 90 K HN 0.479 nan 8.250 nan 0.000 0.450 91 H N 3.374 122.565 119.070 0.201 0.000 3.070 91 H HA -0.063 4.494 4.556 0.001 0.000 0.313 91 H C 0.618 176.028 175.328 0.137 0.000 0.997 91 H CA 0.795 56.892 56.048 0.081 0.000 1.438 91 H CB 0.803 30.339 29.762 -0.377 0.000 1.455 91 H HN 0.743 nan 8.280 nan 0.000 0.575 92 N N 4.324 123.075 118.700 0.085 0.000 2.289 92 N HA -0.157 4.584 4.740 0.001 0.000 0.184 92 N C 1.136 176.731 175.510 0.142 0.000 1.016 92 N CA 1.154 54.274 53.050 0.118 0.000 0.872 92 N CB -0.105 38.405 38.487 0.038 0.000 0.973 92 N HN 0.523 nan 8.380 nan 0.000 0.433 93 R N -1.295 119.337 120.500 0.220 0.000 2.310 93 R HA 0.133 4.474 4.340 0.001 0.000 0.202 93 R C -0.243 176.062 176.300 0.009 0.000 0.933 93 R CA -0.403 55.621 56.100 -0.127 0.000 1.054 93 R CB -0.256 29.511 30.300 -0.888 0.000 0.985 93 R HN 0.218 nan 8.270 nan 0.000 0.489 94 F N 1.720 121.714 119.950 0.074 0.000 2.572 94 F HA 0.034 4.562 4.527 0.001 0.000 0.370 94 F C 0.250 176.058 175.800 0.013 0.000 1.103 94 F CA 0.682 58.722 58.000 0.067 0.000 1.286 94 F CB 0.840 39.867 39.000 0.045 0.000 1.105 94 F HN -0.260 nan 8.300 nan 0.000 0.583 95 T N 5.131 118.924 114.554 -1.268 0.000 2.923 95 T HA 0.252 4.603 4.350 0.001 0.000 0.311 95 T C 0.414 174.296 174.700 -1.362 0.000 1.183 95 T CA -0.808 60.643 62.100 -1.082 0.000 1.020 95 T CB 1.552 70.164 68.868 -0.426 0.000 1.165 95 T HN 0.776 nan 8.240 nan 0.000 0.482 96 K N 1.371 121.187 120.400 -0.972 0.000 2.362 96 K HA -0.030 4.291 4.320 0.001 0.000 0.200 96 K C 1.842 178.275 176.600 -0.279 0.000 1.046 96 K CA 0.834 56.749 56.287 -0.621 0.000 0.952 96 K CB 0.126 32.418 32.500 -0.346 0.000 0.753 96 K HN 0.713 nan 8.250 nan 0.000 0.466 97 E N 0.579 120.615 120.200 -0.273 0.000 2.118 97 E HA -0.193 4.158 4.350 0.001 0.000 0.195 97 E C 1.335 177.851 176.600 -0.139 0.000 0.992 97 E CA 1.822 58.127 56.400 -0.158 0.000 0.804 97 E CB 0.226 29.852 29.700 -0.123 0.000 0.741 97 E HN 0.373 nan 8.360 nan 0.000 0.458 98 T N -4.302 110.149 114.554 -0.171 0.000 2.959 98 T HA 0.029 4.380 4.350 0.001 0.000 0.254 98 T C 0.404 175.055 174.700 -0.082 0.000 1.003 98 T CA 0.078 62.111 62.100 -0.111 0.000 0.950 98 T CB -0.097 68.741 68.868 -0.051 0.000 1.090 98 T HN 0.244 nan 8.240 nan 0.000 0.503 99 Y N 1.336 121.417 120.300 -0.366 0.000 4.705 99 Y HA -0.180 4.371 4.550 0.001 0.000 0.226 99 Y C 0.465 176.406 175.900 0.068 0.000 1.039 99 Y CA 0.476 58.471 58.100 -0.174 0.000 1.968 99 Y CB -2.108 36.095 38.460 -0.429 0.000 1.614 99 Y HN 0.406 nan 8.280 nan 0.000 0.619 100 D N -0.605 119.840 120.400 0.076 0.000 2.344 100 D HA 0.262 4.903 4.640 0.001 0.000 0.244 100 D C 0.491 176.927 176.300 0.227 0.000 1.134 100 D CA 0.186 54.230 54.000 0.074 0.000 0.930 100 D CB 0.127 40.934 40.800 0.011 0.000 1.175 100 D HN 0.040 nan 8.370 nan 0.000 0.437 101 F N -0.203 119.786 119.950 0.066 0.000 3.074 101 F HA -0.229 4.298 4.527 0.001 0.000 0.287 101 F C 0.449 176.152 175.800 -0.163 0.000 0.932 101 F CA 0.253 58.129 58.000 -0.207 0.000 0.995 101 F CB -1.438 37.292 39.000 -0.449 0.000 0.966 101 F HN 0.278 nan 8.300 nan 0.000 0.721 102 D N 2.141 122.570 120.400 0.049 0.000 2.558 102 D HA 0.470 5.111 4.640 0.001 0.000 0.221 102 D C -0.070 176.093 176.300 -0.228 0.000 1.143 102 D CA 0.329 54.309 54.000 -0.033 0.000 1.010 102 D CB 0.019 40.925 40.800 0.177 0.000 1.068 102 D HN 0.459 nan 8.370 nan 0.000 0.511 103 I N 0.840 121.197 120.570 -0.354 0.000 2.722 103 I HA 0.659 4.830 4.170 0.001 0.000 0.292 103 I C -1.848 174.136 176.117 -0.223 0.000 1.267 103 I CA -0.542 60.537 61.300 -0.368 0.000 1.036 103 I CB 1.689 39.256 38.000 -0.723 0.000 1.281 103 I HN 0.230 nan 8.210 nan 0.000 0.423 104 A N 5.866 128.679 122.820 -0.010 0.000 2.587 104 A HA 0.827 5.148 4.320 0.001 0.000 0.293 104 A C -2.006 175.757 177.584 0.299 0.000 1.087 104 A CA -0.522 51.644 52.037 0.214 0.000 0.692 104 A CB 2.019 21.092 19.000 0.121 0.000 1.291 104 A HN 0.420 nan 8.150 nan 0.000 0.407 105 V N 1.664 121.803 119.914 0.375 0.000 2.604 105 V HA 0.503 4.623 4.120 0.001 0.000 0.305 105 V C -0.622 175.637 176.094 0.276 0.000 1.043 105 V CA -0.405 62.079 62.300 0.306 0.000 0.888 105 V CB 1.575 33.553 31.823 0.259 0.000 0.995 105 V HN 0.720 nan 8.190 nan 0.000 0.429 106 L N 4.870 126.257 121.223 0.274 0.000 2.296 106 L HA 0.634 4.975 4.340 0.001 0.000 0.286 106 L C 0.121 177.092 176.870 0.168 0.000 1.023 106 L CA -0.496 54.476 54.840 0.220 0.000 0.812 106 L CB 1.384 43.576 42.059 0.222 0.000 1.223 106 L HN 0.550 nan 8.230 nan 0.000 0.421 107 R N 3.703 124.236 120.500 0.055 0.000 2.265 107 R HA 0.554 4.895 4.340 0.001 0.000 0.319 107 R C -0.812 175.435 176.300 -0.087 0.000 1.006 107 R CA -0.580 55.393 56.100 -0.211 0.000 0.880 107 R CB 0.856 31.007 30.300 -0.247 0.000 1.077 107 R HN 0.605 nan 8.270 nan 0.000 0.454 108 L N 4.222 125.419 121.223 -0.044 0.000 2.418 108 L HA 0.185 4.526 4.340 0.001 0.000 0.265 108 L C 1.699 178.662 176.870 0.155 0.000 1.143 108 L CA -0.185 54.694 54.840 0.066 0.000 0.809 108 L CB 0.957 43.031 42.059 0.025 0.000 1.124 108 L HN 0.706 nan 8.230 nan 0.000 0.456 109 K N 0.214 120.690 120.400 0.127 0.000 2.097 109 K HA -0.077 4.244 4.320 0.001 0.000 0.206 109 K C 0.487 177.229 176.600 0.237 0.000 1.049 109 K CA 1.338 57.701 56.287 0.127 0.000 0.933 109 K CB 0.190 32.729 32.500 0.065 0.000 0.717 109 K HN 0.847 nan 8.250 nan 0.000 0.442 110 T N -0.531 114.161 114.554 0.230 0.000 2.907 110 T HA 0.438 4.789 4.350 0.001 0.000 0.292 110 T C -2.914 171.709 174.700 -0.127 0.000 1.043 110 T CA -2.271 59.922 62.100 0.155 0.000 1.003 110 T CB 2.175 71.096 68.868 0.088 0.000 1.084 110 T HN -0.111 nan 8.240 nan 0.000 0.483 111 P HA 0.363 nan 4.420 nan 0.000 0.279 111 P C -0.275 176.772 177.300 -0.423 0.000 1.239 111 P CA -0.565 61.966 63.100 -0.948 0.000 0.789 111 P CB 0.670 31.760 31.700 -1.017 0.000 0.933 112 I N 2.051 122.289 120.570 -0.552 0.000 2.588 112 I HA 0.034 4.204 4.170 0.001 0.000 0.283 112 I C 0.917 176.782 176.117 -0.419 0.000 1.119 112 I CA 0.517 61.580 61.300 -0.394 0.000 1.419 112 I CB 0.172 37.971 38.000 -0.334 0.000 1.394 112 I HN 0.221 nan 8.210 nan 0.000 0.562 113 T N 7.122 121.560 114.554 -0.194 0.000 2.729 113 T HA 0.315 4.665 4.350 0.001 0.000 0.296 113 T C -0.117 174.542 174.700 -0.068 0.000 0.928 113 T CA -0.351 61.628 62.100 -0.202 0.000 1.045 113 T CB -0.140 68.684 68.868 -0.075 0.000 0.902 113 T HN 0.072 nan 8.240 nan 0.000 0.500 114 F N 4.592 124.533 119.950 -0.016 0.000 2.471 114 F HA 0.504 5.031 4.527 0.001 0.000 0.353 114 F C 1.350 177.147 175.800 -0.005 0.000 1.113 114 F CA -0.877 57.119 58.000 -0.007 0.000 1.262 114 F CB 0.339 39.341 39.000 0.003 0.000 1.146 114 F HN 0.565 nan 8.300 nan 0.000 0.578 115 R N 1.356 121.977 120.500 0.202 0.000 2.921 115 R HA 0.525 4.866 4.340 0.001 0.000 0.268 115 R C -1.291 175.038 176.300 0.047 0.000 1.008 115 R CA -1.232 54.925 56.100 0.095 0.000 0.876 115 R CB 0.748 31.087 30.300 0.065 0.000 1.395 115 R HN 0.410 nan 8.270 nan 0.000 0.443 116 M N 2.349 121.959 119.600 0.017 0.000 2.327 116 M HA 0.081 4.562 4.480 0.001 0.000 0.353 116 M C -0.045 176.238 176.300 -0.029 0.000 1.539 116 M CA 1.423 56.714 55.300 -0.016 0.000 1.039 116 M CB -0.631 31.959 32.600 -0.016 0.000 1.967 116 M HN 0.832 nan 8.290 nan 0.000 0.459 117 N N 2.037 120.692 118.700 -0.075 0.000 2.925 117 N HA -0.140 4.601 4.740 0.001 0.000 0.244 117 N C -1.620 173.842 175.510 -0.081 0.000 1.000 117 N CA 1.111 54.097 53.050 -0.108 0.000 0.895 117 N CB -0.761 37.681 38.487 -0.075 0.000 1.119 117 N HN 0.465 nan 8.380 nan 0.000 0.569 118 V N -0.237 119.656 119.914 -0.034 0.000 2.501 118 V HA 0.879 4.999 4.120 0.001 0.000 0.277 118 V C -0.206 175.898 176.094 0.017 0.000 1.004 118 V CA -0.076 62.245 62.300 0.035 0.000 0.862 118 V CB 1.123 33.024 31.823 0.130 0.000 1.035 118 V HN 0.378 nan 8.190 nan 0.000 0.448 119 A N 6.535 129.276 122.820 -0.132 0.000 2.604 119 A HA 1.022 5.343 4.320 0.001 0.000 0.295 119 A C -3.262 174.170 177.584 -0.253 0.000 1.067 119 A CA -1.410 50.373 52.037 -0.424 0.000 0.683 119 A CB 2.471 21.318 19.000 -0.255 0.000 1.281 119 A HN 0.432 nan 8.150 nan 0.000 0.407 120 P HA 0.492 nan 4.420 nan 0.000 0.276 120 P C -0.230 177.105 177.300 0.059 0.000 1.244 120 P CA 0.012 63.051 63.100 -0.102 0.000 0.801 120 P CB 1.294 32.900 31.700 -0.158 0.000 1.006 121 A N 1.539 124.378 122.820 0.032 0.000 2.302 121 A HA 0.395 4.715 4.320 0.001 0.000 0.285 121 A C 0.135 177.621 177.584 -0.163 0.000 1.105 121 A CA -0.417 51.467 52.037 -0.256 0.000 0.816 121 A CB -0.071 18.642 19.000 -0.478 0.000 1.067 121 A HN 0.619 nan 8.150 nan 0.000 0.489 122 C N 1.763 120.912 119.300 -0.252 0.000 2.601 122 C HA 0.429 4.890 4.460 0.001 0.000 0.409 122 C C 1.062 176.105 174.990 0.087 0.000 1.293 122 C CA -0.326 58.607 59.018 -0.141 0.000 2.101 122 C CB -1.038 26.446 27.740 -0.426 0.000 2.639 122 C HN 0.752 nan 8.230 nan 0.000 0.592 123 L N 1.471 122.786 121.223 0.154 0.000 2.744 123 L HA 0.428 4.769 4.340 0.001 0.000 0.218 123 L C 0.546 177.601 176.870 0.308 0.000 1.190 123 L CA -0.333 54.637 54.840 0.216 0.000 0.869 123 L CB 0.313 42.462 42.059 0.150 0.000 1.652 123 L HN 0.643 nan 8.230 nan 0.000 0.519 124 E N -0.569 119.692 120.200 0.102 0.000 2.212 124 E HA 0.239 4.589 4.350 0.001 0.000 0.268 124 E C 0.092 176.773 176.600 0.135 0.000 0.902 124 E CA -0.575 55.874 56.400 0.081 0.000 0.779 124 E CB 2.444 32.139 29.700 -0.008 0.000 1.172 124 E HN 0.336 nan 8.360 nan 0.000 0.409 125 R N 2.143 122.692 120.500 0.082 0.000 2.075 125 R HA -0.171 4.170 4.340 0.001 0.000 0.230 125 R C 0.946 177.257 176.300 0.017 0.000 1.140 125 R CA 2.028 58.156 56.100 0.048 0.000 0.928 125 R CB -0.042 30.277 30.300 0.032 0.000 0.834 125 R HN 0.572 nan 8.270 nan 0.000 0.429 126 D N -0.438 119.976 120.400 0.024 0.000 2.123 126 D HA -0.222 4.418 4.640 0.001 0.000 0.196 126 D C 1.524 177.810 176.300 -0.022 0.000 0.992 126 D CA 1.242 55.236 54.000 -0.010 0.000 0.833 126 D CB -0.564 40.239 40.800 0.006 0.000 0.954 126 D HN 0.420 nan 8.370 nan 0.000 0.455 127 W N 2.068 123.273 121.300 -0.158 0.000 2.338 127 W HA -0.184 4.476 4.660 0.001 0.000 0.304 127 W C 2.413 178.756 176.519 -0.294 0.000 1.212 127 W CA 2.457 59.670 57.345 -0.221 0.000 1.264 127 W CB -0.268 29.057 29.460 -0.226 0.000 1.142 127 W HN -0.029 nan 8.180 nan 0.000 0.512 128 A N 0.159 122.883 122.820 -0.161 0.000 1.902 128 A HA -0.221 4.100 4.320 0.001 0.000 0.217 128 A C 1.970 179.269 177.584 -0.475 0.000 1.181 128 A CA 1.833 53.621 52.037 -0.415 0.000 0.623 128 A CB -0.877 18.046 19.000 -0.128 0.000 0.818 128 A HN 0.344 nan 8.150 nan 0.000 0.443 129 E N 0.635 120.643 120.200 -0.321 0.000 2.051 129 E HA -0.119 4.231 4.350 0.001 0.000 0.192 129 E C 1.722 178.096 176.600 -0.376 0.000 0.991 129 E CA 1.455 57.669 56.400 -0.309 0.000 0.799 129 E CB -0.365 29.210 29.700 -0.208 0.000 0.748 129 E HN 0.666 nan 8.360 nan 0.000 0.449 130 S N 0.701 116.164 115.700 -0.395 0.000 2.930 130 S HA 0.076 4.547 4.470 0.001 0.000 0.257 130 S C 1.036 175.323 174.600 -0.522 0.000 1.208 130 S CA -0.059 57.909 58.200 -0.386 0.000 1.233 130 S CB -0.082 62.941 63.200 -0.296 0.000 0.900 130 S HN 0.127 nan 8.310 nan 0.000 0.472 131 M N 0.123 119.359 119.600 -0.607 0.000 2.801 131 M HA -0.229 4.252 4.480 0.001 0.000 0.148 131 M C 1.326 177.111 176.300 -0.858 0.000 0.695 131 M CA 2.170 56.985 55.300 -0.808 0.000 0.559 131 M CB -3.251 28.983 32.600 -0.610 0.000 2.057 131 M HN 0.814 nan 8.290 nan 0.000 0.278 132 T N -3.086 111.115 114.554 -0.590 0.000 3.086 132 T HA 0.174 4.525 4.350 0.001 0.000 0.250 132 T C 0.889 175.398 174.700 -0.318 0.000 1.074 132 T CA -0.066 61.778 62.100 -0.427 0.000 0.988 132 T CB 0.400 69.075 68.868 -0.322 0.000 0.988 132 T HN 0.373 nan 8.240 nan 0.000 0.530 133 Q N 1.560 121.177 119.800 -0.306 0.000 2.524 133 Q HA 0.207 4.548 4.340 0.001 0.000 0.246 133 Q C 1.288 177.311 176.000 0.038 0.000 1.063 133 Q CA 0.064 55.818 55.803 -0.082 0.000 0.945 133 Q CB 1.045 29.800 28.738 0.028 0.000 1.292 133 Q HN 0.369 nan 8.270 nan 0.000 0.518 134 K N 0.019 120.473 120.400 0.090 0.000 2.103 134 K HA -0.075 4.245 4.320 0.001 0.000 0.204 134 K C 0.484 177.215 176.600 0.218 0.000 1.052 134 K CA 1.370 57.730 56.287 0.120 0.000 0.945 134 K CB 0.331 32.868 32.500 0.062 0.000 0.722 134 K HN 0.793 nan 8.250 nan 0.000 0.443 135 T N -3.180 111.489 114.554 0.192 0.000 2.864 135 T HA 0.680 5.031 4.350 0.001 0.000 0.299 135 T C -0.147 174.546 174.700 -0.011 0.000 1.166 135 T CA -0.775 61.357 62.100 0.053 0.000 1.007 135 T CB 2.033 70.909 68.868 0.014 0.000 1.219 135 T HN 0.133 nan 8.240 nan 0.000 0.506 136 G N 0.005 108.666 108.800 -0.230 0.000 2.818 136 G HA2 0.690 4.651 3.960 0.001 0.000 0.286 136 G HA3 0.690 4.651 3.960 0.001 0.000 0.286 136 G C -1.494 173.200 174.900 -0.343 0.000 1.364 136 G CA -0.983 43.892 45.100 -0.374 0.000 0.938 136 G HN 0.772 nan 8.290 nan 0.000 0.490 137 I N 0.951 121.299 120.570 -0.369 0.000 2.436 137 I HA 0.414 4.585 4.170 0.001 0.000 0.289 137 I C -0.352 175.656 176.117 -0.182 0.000 1.010 137 I CA -0.808 60.391 61.300 -0.169 0.000 1.098 137 I CB 1.063 39.066 38.000 0.004 0.000 1.266 137 I HN 0.250 nan 8.210 nan 0.000 0.434 138 V N 6.697 126.572 119.914 -0.064 0.000 2.630 138 V HA 0.813 4.934 4.120 0.001 0.000 0.305 138 V C -0.073 176.057 176.094 0.059 0.000 1.046 138 V CA -0.032 62.309 62.300 0.068 0.000 0.934 138 V CB 2.051 34.003 31.823 0.215 0.000 1.003 138 V HN 0.979 nan 8.190 nan 0.000 0.451 139 S N 3.699 119.446 115.700 0.078 0.000 2.588 139 S HA 1.035 5.506 4.470 0.001 0.000 0.275 139 S C -0.369 174.230 174.600 -0.003 0.000 1.130 139 S CA -0.151 58.053 58.200 0.006 0.000 0.855 139 S CB 1.778 64.973 63.200 -0.009 0.000 1.116 139 S HN 1.979 nan 8.310 nan 0.000 0.472 140 G N -0.301 108.439 108.800 -0.099 0.000 2.313 140 G HA2 0.435 4.396 3.960 0.001 0.000 0.296 140 G HA3 0.435 4.396 3.960 0.001 0.000 0.296 140 G C -1.330 173.448 174.900 -0.204 0.000 1.356 140 G CA -0.855 44.201 45.100 -0.074 0.000 0.833 140 G HN 0.563 nan 8.290 nan 0.000 0.552 141 F N 1.667 121.609 119.950 -0.013 0.000 2.668 141 F HA 0.413 4.941 4.527 0.001 0.000 0.297 141 F C 1.760 177.558 175.800 -0.003 0.000 1.124 141 F CA 0.272 58.266 58.000 -0.011 0.000 1.353 141 F CB 0.747 39.740 39.000 -0.012 0.000 0.992 141 F HN 0.644 nan 8.300 nan 0.000 0.524 142 G N 0.314 109.185 108.800 0.118 0.000 2.611 142 G HA2 0.231 4.192 3.960 0.001 0.000 0.273 142 G HA3 0.231 4.192 3.960 0.001 0.000 0.273 142 G C 0.119 175.056 174.900 0.060 0.000 1.305 142 G CA -0.753 44.399 45.100 0.087 0.000 1.010 142 G HN 0.144 nan 8.290 nan 0.000 0.509 143 R N -1.189 119.343 120.500 0.053 0.000 2.697 143 R HA 0.076 4.417 4.340 0.001 0.000 0.265 143 R C 1.512 177.803 176.300 -0.014 0.000 1.009 143 R CA 0.904 57.029 56.100 0.042 0.000 1.099 143 R CB 0.241 30.574 30.300 0.055 0.000 0.965 143 R HN 0.666 nan 8.270 nan 0.000 0.428 144 T N -1.824 112.702 114.554 -0.047 0.000 3.086 144 T HA 0.125 4.475 4.350 0.001 0.000 0.250 144 T C 0.090 174.442 174.700 -0.580 0.000 1.074 144 T CA 0.138 62.092 62.100 -0.244 0.000 0.988 144 T CB 0.030 68.774 68.868 -0.207 0.000 0.988 144 T HN 0.694 nan 8.240 nan 0.000 0.530 148 K N 1.129 121.579 120.400 0.083 0.000 2.397 148 K HA 0.333 4.654 4.320 0.001 0.000 0.202 148 K C 0.429 177.068 176.600 0.066 0.000 1.022 148 K CA 0.525 56.847 56.287 0.058 0.000 1.141 148 K CB 1.125 33.646 32.500 0.035 0.000 0.857 148 K HN 0.212 nan 8.250 nan 0.000 0.514 149 G N 0.355 109.218 108.800 0.104 0.000 2.606 149 G HA2 0.304 4.265 3.960 0.001 0.000 0.262 149 G HA3 0.304 4.265 3.960 0.001 0.000 0.262 149 G C -0.606 174.352 174.900 0.098 0.000 1.394 149 G CA -0.443 44.727 45.100 0.116 0.000 1.044 149 G HN 0.050 nan 8.290 nan 0.000 0.553 150 E N -0.310 119.952 120.200 0.102 0.000 2.283 150 E HA 0.233 4.584 4.350 0.001 0.000 0.267 150 E C -0.182 176.468 176.600 0.083 0.000 1.045 150 E CA -0.331 56.118 56.400 0.082 0.000 0.884 150 E CB 1.247 30.991 29.700 0.074 0.000 1.106 150 E HN 0.334 nan 8.360 nan 0.000 0.408 151 Q N 0.815 120.664 119.800 0.082 0.000 2.364 151 Q HA 0.059 4.399 4.340 0.001 0.000 0.267 151 Q C -0.198 175.863 176.000 0.101 0.000 0.999 151 Q CA 0.094 55.953 55.803 0.093 0.000 0.886 151 Q CB 1.108 29.908 28.738 0.103 0.000 1.243 151 Q HN 0.328 nan 8.270 nan 0.000 0.415 152 S N 0.497 116.263 115.700 0.110 0.000 2.549 152 S HA 0.009 4.479 4.470 0.001 0.000 0.283 152 S C 1.186 175.902 174.600 0.194 0.000 1.320 152 S CA -0.039 58.226 58.200 0.109 0.000 1.058 152 S CB 0.561 63.792 63.200 0.052 0.000 0.882 152 S HN 0.734 nan 8.310 nan 0.000 0.498 153 T N 2.771 117.416 114.554 0.151 0.000 3.088 153 T HA 0.216 4.567 4.350 0.001 0.000 0.259 153 T C 0.499 175.361 174.700 0.270 0.000 1.122 153 T CA 0.048 62.258 62.100 0.183 0.000 1.095 153 T CB -0.004 68.926 68.868 0.103 0.000 0.930 153 T HN 0.439 nan 8.240 nan 0.000 0.508 154 R N 1.012 121.615 120.500 0.171 0.000 2.589 154 R HA 0.533 4.874 4.340 0.001 0.000 0.293 154 R C -0.748 175.396 176.300 -0.259 0.000 0.963 154 R CA -1.386 54.750 56.100 0.060 0.000 0.905 154 R CB 1.275 31.571 30.300 -0.007 0.000 1.144 154 R HN 0.214 nan 8.270 nan 0.000 0.459 155 L N 2.426 123.309 121.223 -0.566 0.000 2.462 155 L HA 0.143 4.484 4.340 0.001 0.000 0.272 155 L C -0.261 176.325 176.870 -0.472 0.000 1.166 155 L CA 0.937 55.167 54.840 -1.017 0.000 0.880 155 L CB 0.076 41.657 42.059 -0.796 0.000 1.142 155 L HN 0.435 nan 8.230 nan 0.000 0.473 156 K N 6.453 126.610 120.400 -0.404 0.000 2.281 156 K HA 0.731 5.051 4.320 0.001 0.000 0.242 156 K C -0.729 175.769 176.600 -0.170 0.000 0.971 156 K CA -0.785 55.370 56.287 -0.220 0.000 0.834 156 K CB 2.047 34.453 32.500 -0.157 0.000 1.181 156 K HN 0.745 nan 8.250 nan 0.000 0.435 157 M N 0.545 120.077 119.600 -0.113 0.000 2.658 157 M HA 0.690 5.170 4.480 0.001 0.000 0.295 157 M C -1.682 174.591 176.300 -0.045 0.000 1.248 157 M CA -1.297 53.960 55.300 -0.071 0.000 0.843 157 M CB 1.931 34.488 32.600 -0.072 0.000 1.749 157 M HN 0.481 nan 8.290 nan 0.000 0.464 158 L N 0.883 122.093 121.223 -0.022 0.000 2.526 158 L HA 0.488 4.829 4.340 0.001 0.000 0.263 158 L C -1.305 175.558 176.870 -0.012 0.000 0.943 158 L CA -0.000 54.833 54.840 -0.011 0.000 0.859 158 L CB 2.465 44.524 42.059 0.001 0.000 1.313 158 L HN 0.962 nan 8.230 nan 0.000 0.406 159 E N 3.402 123.597 120.200 -0.008 0.000 2.223 159 E HA 0.536 4.887 4.350 0.001 0.000 0.282 159 E C -1.112 175.478 176.600 -0.016 0.000 1.046 159 E CA -0.515 55.875 56.400 -0.016 0.000 0.857 159 E CB 0.962 30.663 29.700 0.003 0.000 1.055 159 E HN 0.550 nan 8.360 nan 0.000 0.409 160 V N 2.497 122.382 119.914 -0.048 0.000 2.487 160 V HA 0.549 4.670 4.120 0.001 0.000 0.298 160 V C -2.621 173.433 176.094 -0.066 0.000 1.028 160 V CA -2.867 59.416 62.300 -0.027 0.000 0.860 160 V CB 1.279 33.102 31.823 -0.001 0.000 0.991 160 V HN 0.584 nan 8.190 nan 0.000 0.427 161 P HA 0.229 nan 4.420 nan 0.000 0.268 161 P C -0.843 176.442 177.300 -0.025 0.000 1.204 161 P CA 0.202 63.303 63.100 0.002 0.000 0.768 161 P CB 0.081 31.804 31.700 0.040 0.000 0.842 162 Y N 1.137 121.444 120.300 0.012 0.000 2.610 162 Y HA 0.127 4.677 4.550 0.001 0.000 0.332 162 Y C 0.923 176.786 175.900 -0.062 0.000 1.201 162 Y CA 0.682 58.773 58.100 -0.016 0.000 1.465 162 Y CB 0.161 38.574 38.460 -0.079 0.000 1.283 162 Y HN 0.077 nan 8.280 nan 0.000 0.563 163 V N 3.625 123.576 119.914 0.062 0.000 2.513 163 V HA 0.109 4.230 4.120 0.001 0.000 0.299 163 V C -0.350 175.681 176.094 -0.105 0.000 1.035 163 V CA -1.360 60.854 62.300 -0.145 0.000 0.889 163 V CB 1.811 33.334 31.823 -0.500 0.000 0.988 163 V HN 0.731 nan 8.190 nan 0.000 0.440 164 D N 2.624 122.954 120.400 -0.117 0.000 2.533 164 D HA -0.009 4.632 4.640 0.001 0.000 0.236 164 D C 1.351 177.603 176.300 -0.080 0.000 1.137 164 D CA 0.336 54.288 54.000 -0.080 0.000 0.867 164 D CB 0.678 41.439 40.800 -0.065 0.000 1.170 164 D HN 0.523 nan 8.370 nan 0.000 0.474 165 R N 3.045 123.520 120.500 -0.042 0.000 2.096 165 R HA -0.170 4.171 4.340 0.001 0.000 0.235 165 R C 1.223 177.517 176.300 -0.011 0.000 1.127 165 R CA 1.337 57.426 56.100 -0.018 0.000 0.968 165 R CB -0.004 30.293 30.300 -0.005 0.000 0.861 165 R HN 0.574 nan 8.270 nan 0.000 0.440 166 N N -0.163 118.528 118.700 -0.015 0.000 2.171 166 N HA -0.081 4.660 4.740 0.001 0.000 0.184 166 N C 1.723 177.240 175.510 0.011 0.000 1.021 166 N CA 1.443 54.493 53.050 0.001 0.000 0.854 166 N CB -0.162 38.323 38.487 -0.004 0.000 0.994 166 N HN 0.135 nan 8.380 nan 0.000 0.426 167 S N 0.814 116.512 115.700 -0.004 0.000 2.383 167 S HA -0.139 4.331 4.470 0.001 0.000 0.229 167 S C 2.281 176.921 174.600 0.067 0.000 1.030 167 S CA 0.730 58.946 58.200 0.027 0.000 1.002 167 S CB -0.506 62.690 63.200 -0.007 0.000 0.829 167 S HN 0.490 nan 8.310 nan 0.000 0.467 168 c N 2.086 120.676 118.600 -0.015 0.000 2.446 168 c HA -0.013 4.558 4.570 0.001 0.000 0.277 168 c C 2.516 176.676 174.090 0.116 0.000 1.275 168 c CA 0.835 57.194 56.329 0.049 0.000 1.727 168 c CB -1.095 41.386 42.510 -0.048 0.000 2.010 168 c HN 0.529 nan 8.230 nan 0.000 0.486 169 K N 0.232 120.677 120.400 0.075 0.000 2.063 169 K HA -0.123 4.198 4.320 0.001 0.000 0.208 169 K C 1.919 178.567 176.600 0.080 0.000 1.048 169 K CA 1.461 57.798 56.287 0.083 0.000 0.928 169 K CB -0.334 32.201 32.500 0.057 0.000 0.713 169 K HN 0.536 nan 8.250 nan 0.000 0.442 170 L N 1.015 122.282 121.223 0.072 0.000 2.079 170 L HA -0.198 4.143 4.340 0.001 0.000 0.210 170 L C 2.523 179.436 176.870 0.071 0.000 1.081 170 L CA 1.504 56.381 54.840 0.062 0.000 0.752 170 L CB -0.539 41.554 42.059 0.058 0.000 0.896 170 L HN 0.302 nan 8.230 nan 0.000 0.433 171 S N -2.437 113.334 115.700 0.118 0.000 2.496 171 S HA -0.025 4.446 4.470 0.001 0.000 0.224 171 S C 1.068 175.717 174.600 0.083 0.000 0.996 171 S CA -0.046 58.217 58.200 0.105 0.000 0.927 171 S CB 0.030 63.338 63.200 0.180 0.000 0.774 171 S HN 0.240 nan 8.310 nan 0.000 0.524 172 S N 0.578 116.344 115.700 0.110 0.000 2.508 172 S HA 0.479 4.950 4.470 0.001 0.000 0.284 172 S C 0.848 175.473 174.600 0.041 0.000 1.192 172 S CA -0.660 57.628 58.200 0.146 0.000 1.070 172 S CB 1.259 64.606 63.200 0.246 0.000 1.004 172 S HN 0.351 nan 8.310 nan 0.000 0.493 173 S N 3.469 119.131 115.700 -0.063 0.000 2.453 173 S HA 0.173 4.644 4.470 0.001 0.000 0.231 173 S C -0.200 174.009 174.600 -0.652 0.000 1.005 173 S CA 0.705 58.640 58.200 -0.441 0.000 0.949 173 S CB -0.225 62.515 63.200 -0.767 0.000 0.774 173 S HN 0.660 nan 8.310 nan 0.000 0.510 174 F N 0.071 120.070 119.950 0.081 0.000 2.575 174 F HA 0.532 5.059 4.527 0.001 0.000 0.330 174 F C 0.108 175.972 175.800 0.107 0.000 1.056 174 F CA -1.540 56.472 58.000 0.020 0.000 0.964 174 F CB 0.587 39.480 39.000 -0.178 0.000 1.258 174 F HN -0.175 nan 8.300 nan 0.000 0.484 175 I N 3.612 124.330 120.570 0.246 0.000 2.618 175 I HA 0.032 4.203 4.170 0.001 0.000 0.284 175 I C -0.398 175.873 176.117 0.257 0.000 1.146 175 I CA 0.088 61.498 61.300 0.184 0.000 1.425 175 I CB 0.166 38.234 38.000 0.113 0.000 1.383 175 I HN 0.179 nan 8.210 nan 0.000 0.562 176 I N 6.097 126.799 120.570 0.220 0.000 2.315 176 I HA 0.182 4.353 4.170 0.001 0.000 0.291 176 I C 0.767 176.958 176.117 0.122 0.000 1.006 176 I CA -0.240 61.185 61.300 0.209 0.000 1.265 176 I CB 0.720 38.808 38.000 0.148 0.000 1.387 176 I HN 0.576 nan 8.210 nan 0.000 0.475 177 T N 2.550 117.168 114.554 0.106 0.000 2.912 177 T HA 0.261 4.612 4.350 0.001 0.000 0.280 177 T C 1.036 175.739 174.700 0.005 0.000 0.989 177 T CA -0.638 61.481 62.100 0.031 0.000 0.995 177 T CB 1.205 70.057 68.868 -0.026 0.000 1.077 177 T HN 0.663 nan 8.240 nan 0.000 0.531 178 Q N 0.716 120.494 119.800 -0.038 0.000 2.439 178 Q HA -0.092 4.249 4.340 0.001 0.000 0.211 178 Q C 0.911 176.861 176.000 -0.082 0.000 0.978 178 Q CA 1.126 56.897 55.803 -0.054 0.000 0.897 178 Q CB -0.388 28.307 28.738 -0.071 0.000 0.956 178 Q HN 0.573 nan 8.270 nan 0.000 0.483 179 N N -0.045 118.585 118.700 -0.117 0.000 2.322 179 N HA 0.212 4.952 4.740 0.001 0.000 0.194 179 N C -0.329 175.230 175.510 0.082 0.000 1.126 179 N CA 0.412 53.408 53.050 -0.090 0.000 0.845 179 N CB 0.367 38.722 38.487 -0.219 0.000 0.976 179 N HN 0.366 nan 8.380 nan 0.000 0.475 180 M N 0.052 119.701 119.600 0.081 0.000 2.644 180 M HA 0.488 4.969 4.480 0.001 0.000 0.304 180 M C -0.967 175.432 176.300 0.165 0.000 1.215 180 M CA -1.069 54.286 55.300 0.092 0.000 0.871 180 M CB 2.424 35.069 32.600 0.076 0.000 1.740 180 M HN -0.059 nan 8.290 nan 0.000 0.464 181 F N -1.110 118.853 119.950 0.021 0.000 2.664 181 F HA 0.879 5.406 4.527 0.001 0.000 0.317 181 F C -1.630 174.174 175.800 0.006 0.000 1.108 181 F CA -1.244 56.757 58.000 0.001 0.000 0.957 181 F CB 0.964 39.967 39.000 0.005 0.000 1.365 181 F HN 0.531 nan 8.300 nan 0.000 0.475 182 c N 1.999 120.695 118.600 0.160 0.000 2.435 182 c HA 1.009 5.580 4.570 0.001 0.000 0.333 182 c C 0.018 174.172 174.090 0.107 0.000 1.202 182 c CA -0.179 56.162 56.329 0.020 0.000 1.830 182 c CB 0.502 42.970 42.510 -0.071 0.000 2.326 182 c HN 1.139 nan 8.230 nan 0.000 0.507 183 A N 1.671 124.541 122.820 0.082 0.000 2.594 183 A HA 0.994 5.315 4.320 0.001 0.000 0.295 183 A C -0.153 177.523 177.584 0.154 0.000 1.071 183 A CA 0.381 52.442 52.037 0.039 0.000 0.685 183 A CB 1.146 20.040 19.000 -0.177 0.000 1.285 183 A HN 2.425 nan 8.150 nan 0.000 0.405 184 G N -0.338 108.536 108.800 0.123 0.000 2.301 184 G HA2 0.306 4.267 3.960 0.001 0.000 0.194 184 G HA3 0.306 4.267 3.960 0.001 0.000 0.194 184 G C 1.071 176.114 174.900 0.238 0.000 1.266 184 G CA 0.749 45.958 45.100 0.182 0.000 1.210 184 G HN 2.287 nan 8.290 nan 0.000 0.524 185 T N -0.489 114.045 114.554 -0.032 0.000 2.858 185 T HA -0.229 4.121 4.350 0.001 0.000 0.263 185 T C 1.196 175.892 174.700 -0.008 0.000 1.072 185 T CA 2.400 64.483 62.100 -0.028 0.000 1.141 185 T CB -0.387 68.472 68.868 -0.015 0.000 0.821 185 T HN 0.752 nan 8.240 nan 0.000 0.517 186 K N 1.515 121.921 120.400 0.009 0.000 2.489 186 K HA -0.021 4.300 4.320 0.001 0.000 0.278 186 K C 0.168 176.775 176.600 0.012 0.000 1.000 186 K CA -0.066 56.231 56.287 0.016 0.000 1.012 186 K CB 0.320 32.836 32.500 0.026 0.000 0.903 186 K HN 0.231 nan 8.250 nan 0.000 0.485 187 Q N 4.025 123.834 119.800 0.014 0.000 3.181 187 Q HA 0.097 4.438 4.340 0.001 0.000 0.293 187 Q C -0.995 175.011 176.000 0.011 0.000 1.406 187 Q CA 0.477 56.290 55.803 0.016 0.000 1.026 187 Q CB 0.161 28.917 28.738 0.030 0.000 1.630 187 Q HN 0.517 nan 8.270 nan 0.000 0.553 188 E N 0.864 121.070 120.200 0.010 0.000 2.290 188 E HA 0.477 4.828 4.350 0.001 0.000 0.274 188 E C -1.320 175.292 176.600 0.020 0.000 0.889 188 E CA -0.500 55.904 56.400 0.007 0.000 0.760 188 E CB 1.899 31.606 29.700 0.012 0.000 1.206 188 E HN 0.078 nan 8.360 nan 0.000 0.419 189 D N 0.414 120.823 120.400 0.014 0.000 2.755 189 D HA 0.407 5.048 4.640 0.001 0.000 0.277 189 D C -1.422 174.892 176.300 0.024 0.000 1.261 189 D CA -0.340 53.680 54.000 0.032 0.000 0.759 189 D CB 1.537 42.345 40.800 0.014 0.000 1.279 189 D HN 0.454 nan 8.370 nan 0.000 0.420 190 A N 0.020 122.864 122.820 0.039 0.000 2.296 190 A HA 0.672 4.993 4.320 0.001 0.000 0.264 190 A C 0.161 177.739 177.584 -0.010 0.000 1.097 190 A CA -0.023 52.024 52.037 0.017 0.000 0.811 190 A CB 0.511 19.519 19.000 0.013 0.000 1.072 190 A HN 0.670 nan 8.150 nan 0.000 0.495 191 c N -1.696 116.902 118.600 -0.003 0.000 3.316 191 c HA 0.571 5.142 4.570 0.001 0.000 0.360 191 c C -0.496 173.611 174.090 0.028 0.000 1.560 191 c CA -0.477 55.856 56.329 0.006 0.000 1.229 191 c CB 1.093 43.607 42.510 0.006 0.000 1.823 191 c HN 1.089 nan 8.230 nan 0.000 0.440 192 Q N 0.683 120.508 119.800 0.042 0.000 2.283 192 Q HA 0.419 4.760 4.340 0.001 0.000 0.301 192 Q C 0.946 176.993 176.000 0.078 0.000 1.063 192 Q CA 2.349 58.192 55.803 0.067 0.000 0.952 192 Q CB 0.145 28.924 28.738 0.068 0.000 1.166 192 Q HN 1.828 nan 8.270 nan 0.000 0.381 193 G N 3.852 112.709 108.800 0.095 0.000 2.232 193 G HA2 -0.222 3.739 3.960 0.001 0.000 0.226 193 G HA3 -0.222 3.739 3.960 0.001 0.000 0.226 193 G C 0.517 175.457 174.900 0.066 0.000 0.996 193 G CA 0.227 45.381 45.100 0.090 0.000 0.626 193 G HN 0.674 nan 8.290 nan 0.000 0.509 194 D N 1.191 121.626 120.400 0.059 0.000 2.333 194 D HA 0.131 4.772 4.640 0.001 0.000 0.208 194 D C 1.872 178.193 176.300 0.035 0.000 0.984 194 D CA 1.006 55.034 54.000 0.047 0.000 0.873 194 D CB 0.061 40.883 40.800 0.036 0.000 0.935 194 D HN 0.690 nan 8.370 nan 0.000 0.521 195 S N -0.647 115.084 115.700 0.053 0.000 2.563 195 S HA 0.321 4.791 4.470 0.001 0.000 0.284 195 S C 1.489 176.067 174.600 -0.037 0.000 1.331 195 S CA 0.263 58.506 58.200 0.071 0.000 1.047 195 S CB 1.471 64.844 63.200 0.289 0.000 0.859 195 S HN 0.369 nan 8.310 nan 0.000 0.514 196 G N 1.775 110.546 108.800 -0.049 0.000 2.241 196 G HA2 -0.129 3.832 3.960 0.001 0.000 0.244 196 G HA3 -0.129 3.832 3.960 0.001 0.000 0.244 196 G C 0.556 175.452 174.900 -0.006 0.000 0.998 196 G CA 0.119 45.163 45.100 -0.093 0.000 0.621 196 G HN 1.402 nan 8.290 nan 0.000 0.519 197 G N 0.571 109.392 108.800 0.035 0.000 2.588 197 G HA2 0.607 4.568 3.960 0.001 0.000 0.278 197 G HA3 0.607 4.568 3.960 0.001 0.000 0.278 197 G C -2.439 172.555 174.900 0.156 0.000 1.307 197 G CA -0.469 44.686 45.100 0.092 0.000 1.016 197 G HN 0.300 nan 8.290 nan 0.000 0.503 198 P HA 0.182 nan 4.420 nan 0.000 0.284 198 P C -0.873 176.579 177.300 0.253 0.000 1.253 198 P CA -0.149 63.080 63.100 0.216 0.000 0.800 198 P CB 1.091 32.944 31.700 0.254 0.000 0.961 199 H N 3.138 122.303 119.070 0.158 0.000 2.587 199 H HA 0.456 5.013 4.556 0.001 0.000 0.325 199 H C -1.219 174.151 175.328 0.069 0.000 1.012 199 H CA -0.721 55.386 56.048 0.098 0.000 1.213 199 H CB 1.126 30.917 29.762 0.048 0.000 1.431 199 H HN 0.189 nan 8.280 nan 0.000 0.492 200 V N 2.855 122.672 119.914 -0.162 0.000 2.815 200 V HA 0.671 4.791 4.120 0.001 0.000 0.314 200 V C -0.287 175.787 176.094 -0.032 0.000 1.064 200 V CA -0.693 61.571 62.300 -0.059 0.000 0.952 200 V CB 1.839 33.536 31.823 -0.211 0.000 1.020 200 V HN 0.742 nan 8.190 nan 0.000 0.439 201 T N 3.496 118.129 114.554 0.131 0.000 2.824 201 T HA 0.503 4.854 4.350 0.001 0.000 0.282 201 T C -0.340 174.460 174.700 0.167 0.000 0.993 201 T CA -0.453 61.740 62.100 0.155 0.000 0.967 201 T CB 1.393 70.389 68.868 0.214 0.000 0.960 201 T HN 0.919 nan 8.240 nan 0.000 0.441 202 R N 2.590 123.100 120.500 0.017 0.000 2.340 202 R HA 0.498 4.838 4.340 0.001 0.000 0.300 202 R C -1.429 174.933 176.300 0.103 0.000 1.069 202 R CA -0.410 55.553 56.100 -0.230 0.000 0.984 202 R CB 0.390 30.370 30.300 -0.534 0.000 1.003 202 R HN 0.548 nan 8.270 nan 0.000 0.459 203 F N 4.669 124.656 119.950 0.062 0.000 2.612 203 F HA 0.271 4.799 4.527 0.002 0.000 0.332 203 F C -0.653 175.226 175.800 0.132 0.000 1.167 203 F CA -0.803 57.270 58.000 0.121 0.000 0.970 203 F CB 1.009 40.136 39.000 0.211 0.000 1.234 203 F HN 0.669 nan 8.300 nan 0.000 0.453 204 K N 5.927 126.046 120.400 -0.469 0.000 3.730 204 K HA -0.254 4.067 4.320 0.001 0.000 0.276 204 K C -0.341 176.168 176.600 -0.152 0.000 0.904 204 K CA 1.163 57.227 56.287 -0.371 0.000 0.741 204 K CB -0.963 31.221 32.500 -0.526 0.000 1.542 204 K HN 0.867 nan 8.250 nan 0.000 0.446 205 D N -2.338 117.981 120.400 -0.137 0.000 2.911 205 D HA -0.125 4.516 4.640 0.001 0.000 0.199 205 D C -0.454 175.798 176.300 -0.079 0.000 1.041 205 D CA 2.146 56.095 54.000 -0.086 0.000 1.013 205 D CB -0.777 39.998 40.800 -0.041 0.000 1.093 205 D HN 0.534 nan 8.370 nan 0.000 0.431 206 T N 0.054 114.543 114.554 -0.109 0.000 2.861 206 T HA 0.535 4.885 4.350 0.001 0.000 0.287 206 T C -0.462 174.040 174.700 -0.329 0.000 1.003 206 T CA -0.514 61.486 62.100 -0.168 0.000 0.977 206 T CB 1.429 70.184 68.868 -0.188 0.000 0.996 206 T HN -0.112 nan 8.240 nan 0.000 0.448 207 Y N 1.697 121.811 120.300 -0.310 0.000 2.326 207 Y HA 0.584 5.135 4.550 0.001 0.000 0.337 207 Y C -0.308 175.235 175.900 -0.594 0.000 1.023 207 Y CA -0.891 56.998 58.100 -0.350 0.000 1.143 207 Y CB 0.691 38.848 38.460 -0.505 0.000 1.183 207 Y HN 0.535 nan 8.280 nan 0.000 0.485 208 F N 1.782 121.720 119.950 -0.020 0.000 2.508 208 F HA 0.455 4.982 4.527 0.001 0.000 0.325 208 F C -0.144 175.632 175.800 -0.040 0.000 1.090 208 F CA -1.274 56.719 58.000 -0.011 0.000 0.945 208 F CB 1.410 40.474 39.000 0.106 0.000 1.156 208 F HN 0.142 nan 8.300 nan 0.000 0.463 209 V N 3.123 123.105 119.914 0.114 0.000 2.470 209 V HA 0.211 4.331 4.120 0.001 0.000 0.276 209 V C 0.530 176.752 176.094 0.214 0.000 1.040 209 V CA 0.679 63.039 62.300 0.101 0.000 1.008 209 V CB 0.759 32.617 31.823 0.059 0.000 0.990 209 V HN 1.018 nan 8.190 nan 0.000 0.477 210 T N 2.688 117.410 114.554 0.280 0.000 2.955 210 T HA 0.459 4.809 4.350 0.001 0.000 0.251 210 T C 0.605 175.534 174.700 0.383 0.000 1.002 210 T CA 0.394 62.667 62.100 0.288 0.000 0.970 210 T CB 0.518 69.559 68.868 0.290 0.000 1.091 210 T HN 1.063 nan 8.240 nan 0.000 0.495 211 G N 0.603 109.674 108.800 0.451 0.000 2.660 211 G HA2 0.689 4.649 3.960 0.001 0.000 0.294 211 G HA3 0.689 4.649 3.960 0.001 0.000 0.294 211 G C -1.761 173.346 174.900 0.345 0.000 1.369 211 G CA -0.991 44.364 45.100 0.426 0.000 0.912 211 G HN 0.337 nan 8.290 nan 0.000 0.479 212 I N 0.991 121.722 120.570 0.267 0.000 2.406 212 I HA 0.248 4.418 4.170 0.001 0.000 0.290 212 I C 0.137 176.341 176.117 0.144 0.000 0.999 212 I CA -1.044 60.372 61.300 0.192 0.000 1.124 212 I CB 2.187 40.249 38.000 0.104 0.000 1.289 212 I HN 0.112 nan 8.210 nan 0.000 0.441 213 V N 5.364 125.352 119.914 0.124 0.000 2.509 213 V HA -0.058 4.063 4.120 0.001 0.000 0.297 213 V C 0.913 176.950 176.094 -0.096 0.000 1.014 213 V CA 0.788 63.004 62.300 -0.140 0.000 1.127 213 V CB 0.777 32.576 31.823 -0.039 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 5.099 120.665 115.700 -0.223 0.000 3.066 214 S HA 0.335 4.806 4.470 0.001 0.000 0.235 214 S C -0.057 174.659 174.600 0.194 0.000 0.995 214 S CA 0.055 58.326 58.200 0.117 0.000 0.835 214 S CB 0.522 63.809 63.200 0.146 0.000 0.814 214 S HN 0.887 nan 8.310 nan 0.000 0.594 215 W N -0.296 120.863 121.300 -0.235 0.000 2.989 215 W HA 0.620 5.281 4.660 0.001 0.000 0.344 215 W C -0.803 175.558 176.519 -0.263 0.000 1.233 215 W CA -0.671 56.499 57.345 -0.292 0.000 1.187 215 W CB 0.358 29.529 29.460 -0.481 0.000 1.443 215 W HN 0.460 nan 8.180 nan 0.000 0.573 216 G N 0.335 109.183 108.800 0.081 0.000 2.703 216 G HA2 0.427 4.388 3.960 0.001 0.000 0.294 216 G HA3 0.427 4.388 3.960 0.001 0.000 0.294 216 G C -1.860 173.135 174.900 0.158 0.000 1.451 216 G CA -0.926 44.182 45.100 0.013 0.000 0.869 216 G HN 0.402 nan 8.290 nan 0.000 0.516 217 E N 0.934 121.242 120.200 0.179 0.000 1.865 217 E HA 0.439 4.790 4.350 0.001 0.000 0.269 217 E C 0.950 177.594 176.600 0.073 0.000 1.177 217 E CA 0.704 57.204 56.400 0.167 0.000 0.932 217 E CB 0.656 30.489 29.700 0.223 0.000 1.066 217 E HN 1.312 nan 8.360 nan 0.000 0.405 221 A N 1.938 124.752 122.820 -0.010 0.000 2.826 221 A HA -0.230 4.091 4.320 0.001 0.000 0.274 221 A C 1.168 178.737 177.584 -0.024 0.000 1.443 221 A CA 1.941 53.971 52.037 -0.013 0.000 0.833 221 A CB -1.345 17.657 19.000 0.003 0.000 1.023 221 A HN 0.927 nan 8.150 nan 0.000 0.600 222 R N -0.727 119.751 120.500 -0.037 0.000 0.578 222 R HA 0.320 4.661 4.340 0.001 0.000 0.048 222 R C 2.005 178.254 176.300 -0.084 0.000 0.480 222 R CA 0.365 56.438 56.100 -0.044 0.000 2.166 222 R CB -0.677 29.603 30.300 -0.033 0.000 0.498 222 R HN 1.401 nan 8.270 nan 0.000 0.803 223 G N 1.566 110.252 108.800 -0.189 0.000 2.405 223 G HA2 -0.304 3.657 3.960 0.001 0.000 0.330 223 G HA3 -0.304 3.657 3.960 0.001 0.000 0.330 223 G C -0.135 174.571 174.900 -0.323 0.000 0.950 223 G CA 1.287 46.254 45.100 -0.221 0.000 0.735 223 G HN 0.164 nan 8.290 nan 0.000 0.516 224 K N -1.168 118.989 120.400 -0.405 0.000 2.385 224 K HA 0.645 4.966 4.320 0.001 0.000 0.248 224 K C -0.825 175.442 176.600 -0.556 0.000 0.955 224 K CA -0.814 55.252 56.287 -0.369 0.000 0.816 224 K CB 1.696 34.116 32.500 -0.133 0.000 1.250 224 K HN 0.116 nan 8.250 nan 0.000 0.434 225 Y N -1.083 119.196 120.300 -0.036 0.000 2.650 225 Y HA 0.552 5.102 4.550 0.001 0.000 0.331 225 Y C 1.079 176.904 175.900 -0.125 0.000 1.082 225 Y CA -0.984 57.085 58.100 -0.052 0.000 1.171 225 Y CB 1.269 39.706 38.460 -0.038 0.000 1.326 225 Y HN 0.673 nan 8.280 nan 0.000 0.513 226 G N 1.196 110.053 108.800 0.095 0.000 2.395 226 G HA2 0.548 4.509 3.960 0.001 0.000 0.283 226 G HA3 0.548 4.509 3.960 0.001 0.000 0.283 226 G C -1.051 173.681 174.900 -0.279 0.000 1.178 226 G CA -0.439 44.588 45.100 -0.122 0.000 0.837 226 G HN 0.329 nan 8.290 nan 0.000 0.518 227 I N 1.228 121.351 120.570 -0.745 0.000 2.404 227 I HA 0.386 4.557 4.170 0.001 0.000 0.293 227 I C -1.018 174.521 176.117 -0.963 0.000 0.992 227 I CA -1.260 59.502 61.300 -0.895 0.000 1.149 227 I CB 1.131 38.139 38.000 -1.654 0.000 1.315 227 I HN 0.389 nan 8.210 nan 0.000 0.446 228 Y N 2.535 122.392 120.300 -0.738 0.000 2.446 228 Y HA 0.364 4.915 4.550 0.001 0.000 0.345 228 Y C 0.810 176.418 175.900 -0.487 0.000 0.984 228 Y CA -0.809 56.866 58.100 -0.708 0.000 1.058 228 Y CB 1.975 39.628 38.460 -1.346 0.000 1.220 228 Y HN 0.438 nan 8.280 nan 0.000 0.455 229 T N 3.007 117.533 114.554 -0.046 0.000 2.888 229 T HA 0.037 4.388 4.350 0.001 0.000 0.301 229 T C -0.014 174.833 174.700 0.245 0.000 1.001 229 T CA -0.415 61.749 62.100 0.106 0.000 1.147 229 T CB 0.161 69.088 68.868 0.100 0.000 0.931 229 T HN 0.384 nan 8.240 nan 0.000 0.541 230 K N 3.902 124.513 120.400 0.351 0.000 2.220 230 K HA 0.208 4.529 4.320 0.001 0.000 0.283 230 K C 1.001 177.822 176.600 0.369 0.000 1.098 230 K CA -0.358 56.199 56.287 0.451 0.000 0.928 230 K CB 0.051 32.745 32.500 0.322 0.000 1.214 230 K HN 0.375 nan 8.250 nan 0.000 0.442 231 V N 3.039 123.170 119.914 0.362 0.000 2.469 231 V HA -0.275 3.846 4.120 0.001 0.000 0.251 231 V C 2.337 178.578 176.094 0.245 0.000 1.064 231 V CA 2.397 64.900 62.300 0.339 0.000 1.066 231 V CB -0.754 31.238 31.823 0.282 0.000 0.667 231 V HN 0.973 nan 8.190 nan 0.000 0.461 232 T N -1.022 113.608 114.554 0.127 0.000 2.849 232 T HA -0.163 4.187 4.350 0.001 0.000 0.270 232 T C 1.786 176.472 174.700 -0.023 0.000 1.066 232 T CA 1.376 63.501 62.100 0.041 0.000 1.130 232 T CB -0.468 68.375 68.868 -0.042 0.000 0.864 232 T HN 0.492 nan 8.240 nan 0.000 0.481 233 A N 0.214 122.961 122.820 -0.121 0.000 2.172 233 A HA 0.310 4.631 4.320 0.001 0.000 0.216 233 A C 1.232 178.430 177.584 -0.644 0.000 1.154 233 A CA 0.472 52.248 52.037 -0.435 0.000 0.701 233 A CB -0.682 17.914 19.000 -0.673 0.000 0.789 233 A HN 0.596 nan 8.150 nan 0.000 0.465 234 F N -1.509 118.519 119.950 0.130 0.000 2.775 234 F HA 0.335 4.862 4.527 0.001 0.000 0.313 234 F C 1.174 177.138 175.800 0.273 0.000 1.121 234 F CA -0.558 57.572 58.000 0.217 0.000 1.206 234 F CB -0.084 39.017 39.000 0.169 0.000 1.052 234 F HN 0.014 nan 8.300 nan 0.000 0.524 235 L N -0.056 121.335 121.223 0.281 0.000 2.046 235 L HA -0.208 4.133 4.340 0.001 0.000 0.208 235 L C 2.364 179.370 176.870 0.227 0.000 1.077 235 L CA 1.554 56.535 54.840 0.234 0.000 0.747 235 L CB -0.403 41.746 42.059 0.149 0.000 0.896 235 L HN 0.124 nan 8.230 nan 0.000 0.432 236 K N -0.999 119.531 120.400 0.217 0.000 2.057 236 K HA -0.238 4.082 4.320 0.001 0.000 0.207 236 K C 1.945 178.684 176.600 0.233 0.000 1.049 236 K CA 1.816 58.213 56.287 0.183 0.000 0.931 236 K CB -0.335 32.260 32.500 0.157 0.000 0.714 236 K HN 0.307 nan 8.250 nan 0.000 0.440 237 W N 1.883 123.292 121.300 0.182 0.000 2.358 237 W HA -0.157 4.504 4.660 0.001 0.000 0.303 237 W C 1.670 178.267 176.519 0.130 0.000 1.208 237 W CA 1.348 58.810 57.345 0.196 0.000 1.274 237 W CB -0.145 29.547 29.460 0.387 0.000 1.138 237 W HN -0.076 nan 8.180 nan 0.000 0.515 238 I N 0.301 121.144 120.570 0.456 0.000 2.226 238 I HA -0.301 3.870 4.170 0.001 0.000 0.245 238 I C 2.126 178.225 176.117 -0.030 0.000 1.100 238 I CA 2.106 63.543 61.300 0.228 0.000 1.374 238 I CB -0.697 37.490 38.000 0.312 0.000 1.057 238 I HN -0.020 nan 8.210 nan 0.000 0.413 239 D N 0.712 121.122 120.400 0.017 0.000 2.123 239 D HA -0.199 4.441 4.640 0.001 0.000 0.196 239 D C 2.355 178.579 176.300 -0.128 0.000 0.992 239 D CA 1.461 55.432 54.000 -0.049 0.000 0.833 239 D CB 0.108 40.911 40.800 0.005 0.000 0.954 239 D HN 0.122 nan 8.370 nan 0.000 0.455 240 R N -0.163 120.251 120.500 -0.144 0.000 2.073 240 R HA -0.045 4.296 4.340 0.001 0.000 0.234 240 R C 2.533 178.658 176.300 -0.292 0.000 1.134 240 R CA 1.397 57.380 56.100 -0.195 0.000 0.952 240 R CB -0.271 29.909 30.300 -0.200 0.000 0.850 240 R HN 0.106 nan 8.270 nan 0.000 0.433 241 S N 0.925 116.355 115.700 -0.449 0.000 2.383 241 S HA -0.124 4.347 4.470 0.001 0.000 0.229 241 S C 1.802 176.167 174.600 -0.392 0.000 1.030 241 S CA 1.328 59.245 58.200 -0.472 0.000 1.002 241 S CB -0.068 62.724 63.200 -0.680 0.000 0.829 241 S HN 0.282 nan 8.310 nan 0.000 0.467 242 M N 0.294 119.585 119.600 -0.516 0.000 2.595 242 M HA 0.098 4.579 4.480 0.001 0.000 0.248 242 M C 1.343 177.401 176.300 -0.403 0.000 1.119 242 M CA 0.820 55.557 55.300 -0.938 0.000 1.079 242 M CB -0.040 32.065 32.600 -0.825 0.000 1.472 242 M HN 0.091 nan 8.290 nan 0.000 0.501 243 K N -0.606 119.665 120.400 -0.215 0.000 2.358 243 K HA 0.151 4.472 4.320 0.001 0.000 0.200 243 K C 0.046 176.612 176.600 -0.058 0.000 1.030 243 K CA 0.102 56.333 56.287 -0.093 0.000 1.097 243 K CB 0.603 33.053 32.500 -0.082 0.000 0.862 243 K HN 0.114 nan 8.250 nan 0.000 0.534 244 T N 2.124 116.640 114.554 -0.064 0.000 2.907 244 T HA 0.494 4.845 4.350 0.001 0.000 0.298 244 T C 0.254 174.947 174.700 -0.011 0.000 1.017 244 T CA -0.208 61.863 62.100 -0.048 0.000 1.118 244 T CB 1.172 69.996 68.868 -0.073 0.000 0.948 244 T HN 0.415 nan 8.240 nan 0.000 0.531 245 R N 0.000 120.484 120.500 -0.026 0.000 2.786 245 R HA 0.000 4.341 4.340 0.001 0.000 0.208 245 R CA 0.000 nan 56.100 nan 0.000 0.921 245 R CB 0.000 nan 30.300 nan 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535