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 2p94_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 EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NSCKLSSSFI ITQNMFCAGT KQEDACQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXCARGKY GIYTKVTAFL KWIDRSMKT 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 0.000 176.068 176.117 -0.082 0.000 1.063 16 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 16 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 17 V N 5.414 125.286 119.914 -0.070 0.000 2.383 17 V HA 0.834 4.954 4.120 0.000 0.000 0.275 17 V C 0.951 177.003 176.094 -0.069 0.000 1.036 17 V CA 1.006 63.246 62.300 -0.101 0.000 0.889 17 V CB 0.788 32.576 31.823 -0.057 0.000 0.985 17 V HN 1.189 nan 8.190 nan 0.000 0.459 18 G N 4.181 112.931 108.800 -0.085 0.000 2.498 18 G HA2 0.315 4.275 3.960 0.000 0.000 0.245 18 G HA3 0.315 4.275 3.960 0.000 0.000 0.245 18 G C 0.590 175.461 174.900 -0.048 0.000 1.204 18 G CA -0.314 44.757 45.100 -0.047 0.000 0.933 18 G HN 2.309 nan 8.290 nan 0.000 0.574 19 G N -1.770 107.012 108.800 -0.031 0.000 2.740 19 G HA2 0.280 4.241 3.960 0.000 0.000 0.250 19 G HA3 0.280 4.241 3.960 0.000 0.000 0.250 19 G C -0.220 174.656 174.900 -0.039 0.000 1.358 19 G CA 1.105 46.186 45.100 -0.032 0.000 0.897 19 G HN 1.582 nan 8.290 nan 0.000 0.567 20 Q N 0.171 119.944 119.800 -0.044 0.000 2.433 20 Q HA 0.444 4.784 4.340 0.000 0.000 0.279 20 Q C 0.313 176.271 176.000 -0.071 0.000 1.105 20 Q CA -0.480 55.294 55.803 -0.048 0.000 0.815 20 Q CB 1.793 30.509 28.738 -0.036 0.000 1.403 20 Q HN 0.939 nan 8.270 nan 0.000 0.435 21 E N -0.572 119.584 120.200 -0.073 0.000 2.383 21 E HA 0.233 4.584 4.350 0.000 0.000 0.264 21 E C -0.636 175.901 176.600 -0.104 0.000 1.050 21 E CA -0.427 55.913 56.400 -0.100 0.000 0.896 21 E CB 0.478 30.129 29.700 -0.083 0.000 0.982 21 E HN 0.356 nan 8.360 nan 0.000 0.424 22 C N 4.230 123.446 119.300 -0.141 0.000 2.624 22 C HA 0.162 4.622 4.460 0.000 0.000 0.397 22 C C 0.677 175.595 174.990 -0.121 0.000 1.331 22 C CA -0.758 58.173 59.018 -0.144 0.000 1.716 22 C CB -0.974 26.649 27.740 -0.196 0.000 2.452 22 C HN 0.589 nan 8.230 nan 0.000 0.586 23 K N 1.641 121.979 120.400 -0.102 0.000 2.132 23 K HA 0.119 4.439 4.320 0.000 0.000 0.240 23 K C 0.150 176.691 176.600 -0.099 0.000 1.036 23 K CA -0.301 55.937 56.287 -0.083 0.000 0.888 23 K CB 0.315 32.777 32.500 -0.063 0.000 1.071 23 K HN 0.605 nan 8.250 nan 0.000 0.502 24 D N 0.180 120.534 120.400 -0.078 0.000 2.451 24 D HA 0.080 4.720 4.640 0.000 0.000 0.254 24 D C 0.924 177.161 176.300 -0.106 0.000 1.204 24 D CA 1.633 55.584 54.000 -0.081 0.000 0.896 24 D CB -0.118 40.650 40.800 -0.054 0.000 1.136 24 D HN 0.652 nan 8.370 nan 0.000 0.499 25 G N 3.625 112.340 108.800 -0.143 0.000 2.162 25 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 25 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 25 G C 0.970 175.707 174.900 -0.272 0.000 0.976 25 G CA 0.557 45.545 45.100 -0.188 0.000 0.655 25 G HN 0.604 nan 8.290 nan 0.000 0.533 26 E N -1.089 118.948 120.200 -0.271 0.000 2.230 26 E HA 0.103 4.453 4.350 0.000 0.000 0.192 26 E C 0.747 177.023 176.600 -0.541 0.000 0.987 26 E CA 1.072 57.282 56.400 -0.315 0.000 0.841 26 E CB 0.154 29.734 29.700 -0.200 0.000 0.783 26 E HN 0.532 nan 8.360 nan 0.000 0.481 27 C N 1.795 120.723 119.300 -0.620 0.000 3.414 27 C HA 0.223 4.683 4.460 0.000 0.000 0.208 27 C C -1.514 172.882 174.990 -0.991 0.000 1.422 27 C CA -1.142 57.326 59.018 -0.917 0.000 1.437 27 C CB 0.247 27.707 27.740 -0.466 0.000 1.850 27 C HN 0.280 nan 8.230 nan 0.000 0.481 28 P HA -0.078 nan 4.420 nan 0.000 0.226 28 P C 0.819 177.848 177.300 -0.452 0.000 1.153 28 P CA 1.227 63.925 63.100 -0.670 0.000 0.777 28 P CB 0.030 31.414 31.700 -0.527 0.000 0.794 29 W N -0.310 120.947 121.300 -0.072 0.000 3.256 29 W HA 0.380 5.040 4.660 0.000 0.000 0.269 29 W C 0.678 177.201 176.519 0.005 0.000 1.310 29 W CA -0.665 56.657 57.345 -0.038 0.000 1.673 29 W CB -1.537 27.896 29.460 -0.045 0.000 1.115 29 W HN -0.113 nan 8.180 nan 0.000 0.686 30 Q N 2.537 122.335 119.800 -0.004 0.000 2.332 30 Q HA 0.472 4.813 4.340 0.000 0.000 0.263 30 Q C -0.395 175.668 176.000 0.105 0.000 0.979 30 Q CA 0.308 56.164 55.803 0.089 0.000 0.885 30 Q CB 1.054 29.804 28.738 0.020 0.000 1.218 30 Q HN 0.244 nan 8.270 nan 0.000 0.405 31 A N 3.705 126.598 122.820 0.121 0.000 2.423 31 A HA 0.801 5.121 4.320 0.000 0.000 0.304 31 A C -1.850 175.772 177.584 0.064 0.000 1.104 31 A CA -0.737 51.354 52.037 0.090 0.000 0.757 31 A CB 1.433 20.484 19.000 0.084 0.000 1.313 31 A HN 0.687 nan 8.150 nan 0.000 0.423 32 L N 1.089 122.317 121.223 0.008 0.000 2.409 32 L HA 0.669 5.009 4.340 0.000 0.000 0.272 32 L C -1.747 175.031 176.870 -0.153 0.000 0.980 32 L CA -0.376 54.411 54.840 -0.087 0.000 0.826 32 L CB 1.672 43.637 42.059 -0.157 0.000 1.268 32 L HN 0.544 nan 8.230 nan 0.000 0.407 33 L N 6.194 127.206 121.223 -0.351 0.000 2.265 33 L HA 0.532 4.872 4.340 0.000 0.000 0.288 33 L C -0.138 176.467 176.870 -0.442 0.000 1.058 33 L CA 0.104 54.655 54.840 -0.481 0.000 0.809 33 L CB 0.987 42.410 42.059 -1.060 0.000 1.179 33 L HN 0.536 nan 8.230 nan 0.000 0.429 34 I N 0.419 121.025 120.570 0.059 0.000 2.433 34 I HA 0.625 4.795 4.170 0.000 0.000 0.292 34 I C -0.132 176.262 176.117 0.462 0.000 1.001 34 I CA -0.912 60.529 61.300 0.235 0.000 1.119 34 I CB 1.715 39.776 38.000 0.101 0.000 1.289 34 I HN 0.579 nan 8.210 nan 0.000 0.438 35 N N 3.835 122.802 118.700 0.445 0.000 2.381 35 N HA 0.124 4.864 4.740 0.000 0.000 0.289 35 N C 0.453 176.050 175.510 0.146 0.000 1.288 35 N CA -0.243 52.959 53.050 0.254 0.000 0.960 35 N CB 0.079 38.596 38.487 0.051 0.000 1.116 35 N HN 0.700 nan 8.380 nan 0.000 0.557 36 E N -0.749 119.499 120.200 0.079 0.000 2.209 36 E HA -0.168 4.182 4.350 0.000 0.000 0.196 36 E C 0.365 176.991 176.600 0.042 0.000 0.993 36 E CA 1.218 57.647 56.400 0.049 0.000 0.819 36 E CB -0.211 29.503 29.700 0.024 0.000 0.745 36 E HN 0.651 nan 8.360 nan 0.000 0.477 37 E N 0.507 120.735 120.200 0.047 0.000 2.403 37 E HA 0.064 4.415 4.350 0.000 0.000 0.188 37 E C -0.398 176.228 176.600 0.043 0.000 1.056 37 E CA -0.161 56.261 56.400 0.038 0.000 0.892 37 E CB -0.051 29.669 29.700 0.032 0.000 1.049 37 E HN 0.202 nan 8.360 nan 0.000 0.465 38 N N 1.826 120.560 118.700 0.056 0.000 2.708 38 N HA -0.220 4.520 4.740 0.000 0.000 0.251 38 N C -1.018 174.515 175.510 0.037 0.000 1.123 38 N CA 1.356 54.433 53.050 0.045 0.000 0.739 38 N CB -1.066 37.432 38.487 0.018 0.000 1.113 38 N HN 0.528 nan 8.380 nan 0.000 0.561 39 E N -0.682 119.562 120.200 0.073 0.000 2.179 39 E HA 0.578 4.928 4.350 0.000 0.000 0.275 39 E C 0.501 177.169 176.600 0.113 0.000 0.945 39 E CA -0.901 55.538 56.400 0.064 0.000 0.792 39 E CB 1.375 31.119 29.700 0.073 0.000 1.125 39 E HN 0.161 nan 8.360 nan 0.000 0.397 40 G N 2.001 110.804 108.800 0.004 0.000 2.378 40 G HA2 0.273 4.234 3.960 0.000 0.000 0.255 40 G HA3 0.273 4.234 3.960 0.000 0.000 0.255 40 G C -0.129 174.808 174.900 0.061 0.000 1.270 40 G CA -0.603 44.462 45.100 -0.059 0.000 0.876 40 G HN 0.677 nan 8.290 nan 0.000 0.521 41 F N -0.582 119.360 119.950 -0.013 0.000 2.789 41 F HA 0.556 5.083 4.527 0.000 0.000 0.320 41 F C 0.407 176.210 175.800 0.004 0.000 1.079 41 F CA -1.235 56.768 58.000 0.004 0.000 1.205 41 F CB 0.199 39.200 39.000 0.002 0.000 1.046 41 F HN 0.453 nan 8.300 nan 0.000 0.586 42 C N 0.543 119.478 119.300 -0.608 0.000 3.288 42 C HA 0.811 5.272 4.460 0.000 0.000 0.318 42 C C 0.578 175.381 174.990 -0.312 0.000 1.356 42 C CA -0.624 58.163 59.018 -0.384 0.000 1.359 42 C CB 1.211 28.685 27.740 -0.444 0.000 1.688 42 C HN 0.653 nan 8.230 nan 0.000 0.467 43 G N -0.264 108.450 108.800 -0.143 0.000 2.552 43 G HA2 0.819 4.779 3.960 0.000 0.000 0.324 43 G HA3 0.819 4.779 3.960 0.000 0.000 0.324 43 G C -0.472 174.398 174.900 -0.050 0.000 1.217 43 G CA 0.059 45.130 45.100 -0.049 0.000 0.989 43 G HN 1.311 nan 8.290 nan 0.000 0.490 44 G N -1.810 107.004 108.800 0.024 0.000 2.682 44 G HA2 0.581 4.541 3.960 0.000 0.000 0.290 44 G HA3 0.581 4.541 3.960 0.000 0.000 0.290 44 G C -1.331 173.642 174.900 0.122 0.000 1.425 44 G CA -0.395 44.736 45.100 0.053 0.000 0.807 44 G HN 0.666 nan 8.290 nan 0.000 0.482 45 T N 0.946 115.588 114.554 0.146 0.000 2.841 45 T HA 0.462 4.812 4.350 0.000 0.000 0.285 45 T C 0.091 174.906 174.700 0.192 0.000 0.991 45 T CA -0.199 62.018 62.100 0.195 0.000 0.966 45 T CB 1.275 70.253 68.868 0.183 0.000 0.962 45 T HN 0.411 nan 8.240 nan 0.000 0.438 46 I N 3.862 124.563 120.570 0.219 0.000 2.452 46 I HA 0.140 4.310 4.170 0.000 0.000 0.287 46 I C 0.997 177.230 176.117 0.193 0.000 1.079 46 I CA -0.031 61.390 61.300 0.202 0.000 1.387 46 I CB 0.721 38.842 38.000 0.202 0.000 1.404 46 I HN 0.597 nan 8.210 nan 0.000 0.522 47 L N 4.993 126.342 121.223 0.210 0.000 2.470 47 L HA 0.177 4.517 4.340 0.000 0.000 0.219 47 L C 0.738 177.738 176.870 0.217 0.000 1.071 47 L CA 0.267 55.222 54.840 0.193 0.000 0.850 47 L CB 0.021 42.206 42.059 0.209 0.000 1.040 47 L HN 0.817 nan 8.230 nan 0.000 0.475 48 S N -2.037 113.842 115.700 0.299 0.000 2.683 48 S HA 0.075 4.545 4.470 0.000 0.000 0.269 48 S C 0.307 175.133 174.600 0.376 0.000 1.165 48 S CA -0.371 58.051 58.200 0.371 0.000 0.840 48 S CB 1.022 64.448 63.200 0.377 0.000 1.169 48 S HN 0.255 nan 8.310 nan 0.000 0.490 49 E N -0.035 120.326 120.200 0.269 0.000 2.265 49 E HA -0.063 4.288 4.350 0.000 0.000 0.196 49 E C 0.454 176.813 176.600 -0.401 0.000 0.996 49 E CA 1.213 57.478 56.400 -0.224 0.000 0.832 49 E CB -0.446 28.931 29.700 -0.539 0.000 0.756 49 E HN 0.548 nan 8.360 nan 0.000 0.491 50 F N -0.666 119.248 119.950 -0.060 0.000 2.724 50 F HA 0.297 4.824 4.527 0.001 0.000 0.306 50 F C -0.118 175.349 175.800 -0.556 0.000 1.100 50 F CA -0.243 57.564 58.000 -0.321 0.000 1.255 50 F CB 0.643 39.377 39.000 -0.443 0.000 1.072 50 F HN -0.139 nan 8.300 nan 0.000 0.589 51 Y N 0.401 120.825 120.300 0.208 0.000 2.446 51 Y HA 0.583 5.133 4.550 0.000 0.000 0.345 51 Y C -0.187 175.794 175.900 0.135 0.000 0.984 51 Y CA -1.564 56.632 58.100 0.161 0.000 1.058 51 Y CB 1.550 40.098 38.460 0.147 0.000 1.220 51 Y HN -0.364 nan 8.280 nan 0.000 0.455 52 I N 3.950 124.694 120.570 0.290 0.000 2.569 52 I HA 0.333 4.503 4.170 0.000 0.000 0.296 52 I C -0.972 175.279 176.117 0.223 0.000 1.028 52 I CA -0.956 60.473 61.300 0.215 0.000 1.082 52 I CB 1.764 39.860 38.000 0.160 0.000 1.264 52 I HN 0.437 nan 8.210 nan 0.000 0.429 53 L N 4.930 126.267 121.223 0.190 0.000 2.317 53 L HA 0.768 5.109 4.340 0.000 0.000 0.281 53 L C -0.082 176.860 176.870 0.120 0.000 1.024 53 L CA 0.610 55.556 54.840 0.177 0.000 0.810 53 L CB 1.691 43.859 42.059 0.182 0.000 1.240 53 L HN 0.816 nan 8.230 nan 0.000 0.427 54 T N 2.709 117.313 114.554 0.084 0.000 2.665 54 T HA 0.781 5.131 4.350 0.000 0.000 0.303 54 T C -1.438 173.222 174.700 -0.067 0.000 1.334 54 T CA -0.034 62.065 62.100 -0.001 0.000 1.011 54 T CB 1.015 69.852 68.868 -0.052 0.000 1.573 54 T HN 0.882 nan 8.240 nan 0.000 0.492 55 A N 0.554 123.268 122.820 -0.177 0.000 2.327 55 A HA 0.736 5.056 4.320 0.000 0.000 0.283 55 A C 1.446 178.792 177.584 -0.396 0.000 1.127 55 A CA 0.298 52.158 52.037 -0.295 0.000 0.810 55 A CB 0.352 19.095 19.000 -0.428 0.000 1.066 55 A HN 1.187 nan 8.150 nan 0.000 0.492 56 A N 1.154 123.683 122.820 -0.486 0.000 1.930 56 A HA -0.142 4.178 4.320 0.000 0.000 0.217 56 A C 1.806 179.016 177.584 -0.624 0.000 1.175 56 A CA 1.723 53.426 52.037 -0.557 0.000 0.627 56 A CB -1.072 17.440 19.000 -0.813 0.000 0.815 56 A HN 1.110 nan 8.150 nan 0.000 0.443 57 H N -1.467 117.096 119.070 -0.845 0.000 2.518 57 H HA -0.114 4.442 4.556 0.000 0.000 0.289 57 H C 1.730 177.016 175.328 -0.070 0.000 1.051 57 H CA 1.405 57.138 56.048 -0.525 0.000 1.280 57 H CB -0.681 28.859 29.762 -0.371 0.000 1.380 57 H HN 0.436 nan 8.280 nan 0.000 0.566 58 C N 1.183 120.226 119.300 -0.427 0.000 2.446 58 C HA 0.045 4.505 4.460 0.000 0.000 0.279 58 C C 2.952 177.985 174.990 0.070 0.000 1.366 58 C CA 0.046 58.979 59.018 -0.142 0.000 1.763 58 C CB -0.880 26.695 27.740 -0.276 0.000 1.929 58 C HN 0.529 nan 8.230 nan 0.000 0.509 59 L N -0.733 120.538 121.223 0.081 0.000 2.353 59 L HA -0.125 4.216 4.340 0.000 0.000 0.220 59 L C 0.776 177.749 176.870 0.171 0.000 1.133 59 L CA 1.096 56.025 54.840 0.149 0.000 0.798 59 L CB -0.606 41.538 42.059 0.142 0.000 0.922 59 L HN 0.391 nan 8.230 nan 0.000 0.445 60 Y N 0.975 121.304 120.300 0.049 0.000 2.976 60 Y HA 0.386 4.936 4.550 0.000 0.000 0.389 60 Y C 1.339 177.251 175.900 0.020 0.000 1.072 60 Y CA -1.208 56.929 58.100 0.062 0.000 1.809 60 Y CB -1.388 37.132 38.460 0.101 0.000 1.736 60 Y HN 0.042 nan 8.280 nan 0.000 0.471 61 A N 0.628 123.296 122.820 -0.255 0.000 2.644 61 A HA -0.206 4.114 4.320 0.000 0.000 0.225 61 A C 1.830 179.404 177.584 -0.017 0.000 1.122 61 A CA 0.979 52.848 52.037 -0.280 0.000 0.876 61 A CB 0.298 18.912 19.000 -0.643 0.000 0.972 61 A HN 0.700 nan 8.150 nan 0.000 0.494 62 K N 0.340 120.734 120.400 -0.010 0.000 2.063 62 K HA 0.049 4.370 4.320 0.000 0.000 0.204 62 K C 0.889 177.515 176.600 0.043 0.000 1.039 62 K CA 0.923 57.220 56.287 0.016 0.000 0.957 62 K CB 0.110 32.604 32.500 -0.010 0.000 0.764 62 K HN 0.681 nan 8.250 nan 0.000 0.447 63 R N 0.396 120.921 120.500 0.041 0.000 2.532 63 R HA 0.265 4.605 4.340 0.000 0.000 0.297 63 R C -1.611 174.743 176.300 0.090 0.000 0.984 63 R CA -0.634 55.456 56.100 -0.017 0.000 0.884 63 R CB 1.062 31.338 30.300 -0.039 0.000 1.182 63 R HN 0.091 nan 8.270 nan 0.000 0.442 64 F N 0.715 120.717 119.950 0.086 0.000 2.613 64 F HA 0.657 5.184 4.527 0.000 0.000 0.314 64 F C -1.181 174.696 175.800 0.129 0.000 1.075 64 F CA -1.102 56.997 58.000 0.165 0.000 0.945 64 F CB 1.348 40.565 39.000 0.362 0.000 1.310 64 F HN 0.220 nan 8.300 nan 0.000 0.467 65 K N 0.823 121.437 120.400 0.356 0.000 2.346 65 K HA 0.831 5.152 4.320 0.000 0.000 0.238 65 K C -1.731 175.046 176.600 0.296 0.000 1.039 65 K CA -1.345 55.075 56.287 0.223 0.000 0.861 65 K CB 2.724 35.295 32.500 0.119 0.000 1.278 65 K HN 0.503 nan 8.250 nan 0.000 0.460 66 V N 1.496 121.537 119.914 0.213 0.000 2.444 66 V HA 0.391 4.511 4.120 0.000 0.000 0.294 66 V C -0.529 175.650 176.094 0.143 0.000 1.022 66 V CA -0.841 61.562 62.300 0.171 0.000 0.850 66 V CB 1.404 33.331 31.823 0.173 0.000 0.992 66 V HN 0.605 nan 8.190 nan 0.000 0.426 67 R N 3.729 124.277 120.500 0.080 0.000 2.346 67 R HA 0.782 5.123 4.340 0.000 0.000 0.311 67 R C -0.884 175.457 176.300 0.069 0.000 0.983 67 R CA -0.356 55.784 56.100 0.067 0.000 0.880 67 R CB 1.785 32.082 30.300 -0.005 0.000 1.100 67 R HN 0.695 nan 8.270 nan 0.000 0.453 68 V N 0.963 120.939 119.914 0.104 0.000 2.864 68 V HA 0.784 4.905 4.120 0.000 0.000 0.314 68 V C 0.616 176.754 176.094 0.073 0.000 1.073 68 V CA 0.085 62.438 62.300 0.088 0.000 0.956 68 V CB 1.554 33.431 31.823 0.090 0.000 1.023 68 V HN 0.957 nan 8.190 nan 0.000 0.435 69 G N 0.922 109.756 108.800 0.056 0.000 2.148 69 G HA2 -0.213 3.748 3.960 0.000 0.000 0.254 69 G HA3 -0.213 3.748 3.960 0.000 0.000 0.254 69 G C -0.031 174.894 174.900 0.041 0.000 0.981 69 G CA 0.539 45.660 45.100 0.036 0.000 0.670 69 G HN 1.153 nan 8.290 nan 0.000 0.528 70 D N -0.778 119.665 120.400 0.072 0.000 2.193 70 D HA 0.595 5.236 4.640 0.000 0.000 0.249 70 D C 1.326 177.761 176.300 0.226 0.000 1.034 70 D CA -0.625 53.432 54.000 0.096 0.000 0.902 70 D CB 0.748 41.563 40.800 0.024 0.000 1.182 70 D HN 0.263 nan 8.370 nan 0.000 0.436 71 R N 1.364 121.985 120.500 0.202 0.000 2.568 71 R HA 0.128 4.469 4.340 0.000 0.000 0.254 71 R C 0.044 176.495 176.300 0.252 0.000 0.925 71 R CA -0.342 55.880 56.100 0.203 0.000 1.025 71 R CB 0.689 31.014 30.300 0.041 0.000 1.428 71 R HN 0.240 nan 8.270 nan 0.000 0.573 72 N N 0.779 119.596 118.700 0.195 0.000 2.540 72 N HA 0.116 4.856 4.740 0.000 0.000 0.275 72 N C 0.090 175.652 175.510 0.088 0.000 1.053 72 N CA 0.027 53.169 53.050 0.152 0.000 0.876 72 N CB 1.814 40.347 38.487 0.077 0.000 1.284 72 N HN -0.171 nan 8.380 nan 0.000 0.518 73 T N 1.930 116.528 114.554 0.073 0.000 2.788 73 T HA -0.130 4.220 4.350 0.000 0.000 0.268 73 T C 1.249 175.940 174.700 -0.014 0.000 1.044 73 T CA 1.337 63.410 62.100 -0.047 0.000 1.139 73 T CB 0.214 69.027 68.868 -0.091 0.000 0.867 73 T HN 0.574 nan 8.240 nan 0.000 0.454 74 E N 1.349 121.559 120.200 0.018 0.000 2.002 74 E HA -0.144 4.206 4.350 0.000 0.000 0.205 74 E C 0.646 177.250 176.600 0.007 0.000 1.020 74 E CA 0.907 57.316 56.400 0.014 0.000 0.856 74 E CB -0.153 29.561 29.700 0.024 0.000 0.788 74 E HN 0.534 nan 8.360 nan 0.000 0.477 75 Q N 1.115 120.922 119.800 0.011 0.000 2.235 75 Q HA 0.256 4.596 4.340 0.000 0.000 0.250 75 Q C -0.838 175.164 176.000 0.004 0.000 0.909 75 Q CA -0.177 55.630 55.803 0.006 0.000 0.910 75 Q CB 0.811 29.554 28.738 0.008 0.000 1.223 75 Q HN 0.065 nan 8.270 nan 0.000 0.432 76 E N 1.886 122.085 120.200 -0.001 0.000 2.059 76 E HA -0.066 4.284 4.350 0.000 0.000 0.262 76 E C -0.292 176.308 176.600 0.000 0.000 1.230 76 E CA 0.012 56.410 56.400 -0.004 0.000 0.951 76 E CB 0.302 29.997 29.700 -0.007 0.000 1.038 76 E HN 0.642 nan 8.360 nan 0.000 0.425 77 E N 2.518 122.720 120.200 0.004 0.000 2.085 77 E HA -0.144 4.206 4.350 0.000 0.000 0.194 77 E C 1.341 177.942 176.600 0.002 0.000 0.994 77 E CA 1.242 57.645 56.400 0.005 0.000 0.801 77 E CB 0.028 29.735 29.700 0.011 0.000 0.743 77 E HN 0.838 nan 8.360 nan 0.000 0.453 78 G N -1.143 107.658 108.800 0.000 0.000 2.380 78 G HA2 -0.166 3.795 3.960 0.000 0.000 0.197 78 G HA3 -0.166 3.795 3.960 0.000 0.000 0.197 78 G C 0.944 175.844 174.900 -0.000 0.000 1.001 78 G CA -0.102 44.996 45.100 -0.002 0.000 0.668 78 G HN 0.471 nan 8.290 nan 0.000 0.483 79 G N 0.817 109.619 108.800 0.004 0.000 3.233 79 G HA2 0.456 4.416 3.960 0.000 0.000 0.234 79 G HA3 0.456 4.416 3.960 0.000 0.000 0.234 79 G C 0.520 175.429 174.900 0.016 0.000 1.137 79 G CA 0.870 45.975 45.100 0.008 0.000 0.763 79 G HN 0.683 nan 8.290 nan 0.000 0.549 80 E N 0.374 120.583 120.200 0.014 0.000 2.280 80 E HA 0.715 5.066 4.350 0.000 0.000 0.261 80 E C -0.665 175.947 176.600 0.020 0.000 1.088 80 E CA -0.834 55.579 56.400 0.022 0.000 0.915 80 E CB 1.951 31.658 29.700 0.013 0.000 1.141 80 E HN 0.118 nan 8.360 nan 0.000 0.433 81 A N 0.744 123.589 122.820 0.041 0.000 2.547 81 A HA 0.491 4.811 4.320 0.000 0.000 0.297 81 A C -1.196 176.416 177.584 0.046 0.000 1.056 81 A CA -0.793 51.252 52.037 0.015 0.000 0.688 81 A CB 1.538 20.561 19.000 0.038 0.000 1.282 81 A HN 0.303 nan 8.150 nan 0.000 0.400 82 V N 3.421 123.298 119.914 -0.062 0.000 2.472 82 V HA 0.509 4.629 4.120 0.000 0.000 0.290 82 V C -0.329 175.664 176.094 -0.167 0.000 1.037 82 V CA -0.375 61.912 62.300 -0.022 0.000 0.908 82 V CB 1.446 33.253 31.823 -0.027 0.000 0.985 82 V HN 0.892 nan 8.190 nan 0.000 0.454 83 H N 2.535 121.612 119.070 0.010 0.000 2.679 83 H HA 0.447 5.004 4.556 0.000 0.000 0.360 83 H C -0.774 174.563 175.328 0.015 0.000 1.105 83 H CA -0.642 55.409 56.048 0.005 0.000 1.196 83 H CB 2.406 32.169 29.762 0.001 0.000 1.636 83 H HN 0.663 nan 8.280 nan 0.000 0.531 84 E N 1.608 121.863 120.200 0.091 0.000 2.313 84 E HA 0.245 4.595 4.350 0.000 0.000 0.272 84 E C -0.376 176.248 176.600 0.040 0.000 1.038 84 E CA -0.743 55.678 56.400 0.036 0.000 0.863 84 E CB 1.905 31.603 29.700 -0.003 0.000 1.060 84 E HN 0.167 nan 8.360 nan 0.000 0.402 85 V N 2.951 122.849 119.914 -0.027 0.000 2.461 85 V HA -0.002 4.118 4.120 0.000 0.000 0.275 85 V C 1.172 177.239 176.094 -0.045 0.000 1.047 85 V CA 0.206 62.487 62.300 -0.031 0.000 0.955 85 V CB 1.153 32.904 31.823 -0.119 0.000 0.988 85 V HN 0.823 nan 8.190 nan 0.000 0.471 86 E N 3.656 123.848 120.200 -0.013 0.000 2.075 86 E HA 0.086 4.436 4.350 0.000 0.000 0.190 86 E C -0.130 176.456 176.600 -0.023 0.000 0.969 86 E CA 0.675 57.061 56.400 -0.023 0.000 0.815 86 E CB 0.725 30.411 29.700 -0.024 0.000 0.776 86 E HN 0.532 nan 8.360 nan 0.000 0.457 87 V N 1.414 121.327 119.914 -0.001 0.000 2.686 87 V HA 0.270 4.390 4.120 0.000 0.000 0.306 87 V C -0.751 175.383 176.094 0.066 0.000 1.065 87 V CA -0.885 61.427 62.300 0.021 0.000 0.894 87 V CB 2.013 33.850 31.823 0.024 0.000 1.004 87 V HN -0.082 nan 8.190 nan 0.000 0.424 88 V N 5.763 125.721 119.914 0.074 0.000 2.370 88 V HA 0.487 4.608 4.120 0.000 0.000 0.279 88 V C -0.126 176.046 176.094 0.130 0.000 1.029 88 V CA -0.275 62.105 62.300 0.133 0.000 0.870 88 V CB 1.510 33.420 31.823 0.146 0.000 0.984 88 V HN 0.693 nan 8.190 nan 0.000 0.451 89 I N 5.386 126.055 120.570 0.164 0.000 2.347 89 I HA 0.370 4.540 4.170 0.000 0.000 0.283 89 I C 0.243 176.542 176.117 0.303 0.000 1.058 89 I CA -0.240 61.157 61.300 0.162 0.000 1.202 89 I CB 0.757 38.788 38.000 0.052 0.000 1.386 89 I HN 0.523 nan 8.210 nan 0.000 0.475 90 K N 5.171 125.730 120.400 0.265 0.000 2.201 90 K HA 0.205 4.525 4.320 0.000 0.000 0.278 90 K C 0.068 176.878 176.600 0.351 0.000 1.027 90 K CA -0.642 55.809 56.287 0.274 0.000 0.909 90 K CB 0.781 33.392 32.500 0.185 0.000 1.062 90 K HN 0.436 nan 8.250 nan 0.000 0.465 91 H N 3.631 122.807 119.070 0.177 0.000 3.046 91 H HA -0.047 4.509 4.556 0.000 0.000 0.303 91 H C 0.512 175.889 175.328 0.082 0.000 1.002 91 H CA 0.658 56.721 56.048 0.025 0.000 1.460 91 H CB 0.678 30.142 29.762 -0.497 0.000 1.493 91 H HN 0.718 nan 8.280 nan 0.000 0.559 92 N N 4.168 122.967 118.700 0.165 0.000 2.520 92 N HA -0.119 4.621 4.740 0.000 0.000 0.185 92 N C 0.940 176.525 175.510 0.125 0.000 1.068 92 N CA 0.703 53.842 53.050 0.148 0.000 0.911 92 N CB 0.121 38.649 38.487 0.068 0.000 0.961 92 N HN 0.385 nan 8.380 nan 0.000 0.446 93 R N -0.670 119.930 120.500 0.167 0.000 2.317 93 R HA 0.170 4.511 4.340 0.000 0.000 0.208 93 R C -0.316 175.902 176.300 -0.137 0.000 0.914 93 R CA -0.373 55.555 56.100 -0.286 0.000 1.060 93 R CB -0.758 28.776 30.300 -1.277 0.000 1.015 93 R HN 0.302 nan 8.270 nan 0.000 0.498 94 F N 2.323 122.253 119.950 -0.034 0.000 2.471 94 F HA 0.137 4.665 4.527 0.001 0.000 0.353 94 F C 0.218 176.012 175.800 -0.010 0.000 1.113 94 F CA 0.078 58.084 58.000 0.010 0.000 1.262 94 F CB 0.804 39.803 39.000 -0.001 0.000 1.146 94 F HN -0.052 nan 8.300 nan 0.000 0.578 95 T N 2.552 116.382 114.554 -1.205 0.000 3.105 95 T HA 0.286 4.637 4.350 0.000 0.000 0.321 95 T C 0.137 174.111 174.700 -1.210 0.000 1.135 95 T CA -1.078 60.474 62.100 -0.913 0.000 1.053 95 T CB 1.627 70.272 68.868 -0.372 0.000 1.133 95 T HN 0.692 nan 8.240 nan 0.000 0.463 96 K N 0.588 120.443 120.400 -0.907 0.000 2.360 96 K HA -0.084 4.236 4.320 0.000 0.000 0.201 96 K C 1.704 178.149 176.600 -0.257 0.000 1.046 96 K CA 0.938 56.848 56.287 -0.627 0.000 0.945 96 K CB 0.085 32.382 32.500 -0.339 0.000 0.750 96 K HN 0.573 nan 8.250 nan 0.000 0.464 97 E N -0.035 120.010 120.200 -0.259 0.000 2.077 97 E HA -0.158 4.193 4.350 0.000 0.000 0.193 97 E C 2.009 178.530 176.600 -0.132 0.000 0.989 97 E CA 1.950 58.262 56.400 -0.146 0.000 0.800 97 E CB -0.233 29.398 29.700 -0.114 0.000 0.746 97 E HN 0.498 nan 8.360 nan 0.000 0.452 98 T N -4.576 109.882 114.554 -0.161 0.000 2.955 98 T HA 0.038 4.389 4.350 0.000 0.000 0.251 98 T C 0.493 175.150 174.700 -0.072 0.000 1.002 98 T CA -0.091 61.945 62.100 -0.107 0.000 0.970 98 T CB -0.064 68.780 68.868 -0.040 0.000 1.091 98 T HN 0.038 nan 8.240 nan 0.000 0.495 99 Y N 1.310 121.394 120.300 -0.360 0.000 4.490 99 Y HA -0.136 4.415 4.550 0.000 0.000 0.233 99 Y C 0.243 176.199 175.900 0.095 0.000 1.101 99 Y CA 0.304 58.306 58.100 -0.164 0.000 2.010 99 Y CB -2.103 36.122 38.460 -0.392 0.000 1.622 99 Y HN 0.419 nan 8.280 nan 0.000 0.675 100 D N -0.586 119.877 120.400 0.106 0.000 2.329 100 D HA 0.356 4.996 4.640 0.000 0.000 0.246 100 D C 0.509 176.975 176.300 0.276 0.000 1.111 100 D CA 0.117 54.185 54.000 0.114 0.000 0.941 100 D CB 0.205 41.039 40.800 0.058 0.000 1.169 100 D HN 0.029 nan 8.370 nan 0.000 0.441 101 F N -0.239 119.752 119.950 0.069 0.000 3.091 101 F HA -0.235 4.293 4.527 0.000 0.000 0.288 101 F C 0.416 176.086 175.800 -0.217 0.000 0.907 101 F CA 0.263 58.114 58.000 -0.247 0.000 1.028 101 F CB -1.597 37.120 39.000 -0.470 0.000 1.022 101 F HN 0.298 nan 8.300 nan 0.000 0.665 102 D N 2.175 122.603 120.400 0.046 0.000 2.498 102 D HA 0.456 5.096 4.640 0.000 0.000 0.229 102 D C 0.028 176.161 176.300 -0.278 0.000 1.188 102 D CA 0.457 54.399 54.000 -0.097 0.000 1.028 102 D CB 0.031 40.924 40.800 0.156 0.000 1.087 102 D HN 0.460 nan 8.370 nan 0.000 0.510 103 I N 0.868 121.190 120.570 -0.414 0.000 2.775 103 I HA 0.661 4.831 4.170 0.000 0.000 0.295 103 I C -1.957 174.012 176.117 -0.246 0.000 1.287 103 I CA -0.553 60.514 61.300 -0.389 0.000 1.029 103 I CB 1.672 39.250 38.000 -0.703 0.000 1.282 103 I HN 0.261 nan 8.210 nan 0.000 0.426 104 A N 5.800 128.612 122.820 -0.012 0.000 2.594 104 A HA 0.823 5.144 4.320 0.000 0.000 0.295 104 A C -2.045 175.725 177.584 0.311 0.000 1.071 104 A CA -0.521 51.648 52.037 0.219 0.000 0.685 104 A CB 2.009 21.072 19.000 0.105 0.000 1.285 104 A HN 0.450 nan 8.150 nan 0.000 0.405 105 V N 1.584 121.719 119.914 0.369 0.000 2.604 105 V HA 0.530 4.650 4.120 0.000 0.000 0.305 105 V C -0.697 175.558 176.094 0.268 0.000 1.043 105 V CA -0.387 62.085 62.300 0.287 0.000 0.888 105 V CB 1.614 33.555 31.823 0.196 0.000 0.995 105 V HN 0.729 nan 8.190 nan 0.000 0.429 106 L N 4.379 125.773 121.223 0.285 0.000 2.313 106 L HA 0.660 5.001 4.340 0.000 0.000 0.283 106 L C -0.154 176.850 176.870 0.222 0.000 1.013 106 L CA -0.709 54.281 54.840 0.250 0.000 0.816 106 L CB 1.673 43.879 42.059 0.245 0.000 1.236 106 L HN 0.545 nan 8.230 nan 0.000 0.419 107 R N 3.867 124.441 120.500 0.122 0.000 2.215 107 R HA 0.530 4.870 4.340 0.000 0.000 0.336 107 R C -1.078 175.189 176.300 -0.054 0.000 0.996 107 R CA -0.197 55.837 56.100 -0.110 0.000 0.847 107 R CB 0.373 30.647 30.300 -0.044 0.000 1.127 107 R HN 0.561 nan 8.270 nan 0.000 0.465 108 L N 4.317 125.516 121.223 -0.040 0.000 2.395 108 L HA 0.276 4.616 4.340 0.000 0.000 0.269 108 L C 1.349 178.302 176.870 0.139 0.000 1.133 108 L CA -0.574 54.305 54.840 0.064 0.000 0.812 108 L CB 0.926 43.011 42.059 0.043 0.000 1.125 108 L HN 0.644 nan 8.230 nan 0.000 0.452 109 K N 1.343 121.812 120.400 0.116 0.000 2.025 109 K HA -0.071 4.249 4.320 0.000 0.000 0.207 109 K C 0.651 177.370 176.600 0.199 0.000 1.049 109 K CA 1.389 57.742 56.287 0.111 0.000 0.933 109 K CB -0.031 32.503 32.500 0.058 0.000 0.714 109 K HN 0.795 nan 8.250 nan 0.000 0.438 110 T N -0.427 114.244 114.554 0.195 0.000 2.885 110 T HA 0.518 4.868 4.350 0.000 0.000 0.285 110 T C -2.817 171.901 174.700 0.031 0.000 1.019 110 T CA -2.405 59.787 62.100 0.153 0.000 1.010 110 T CB 1.945 70.856 68.868 0.071 0.000 1.022 110 T HN -0.032 nan 8.240 nan 0.000 0.466 111 P HA 0.303 nan 4.420 nan 0.000 0.275 111 P C -0.226 176.824 177.300 -0.417 0.000 1.227 111 P CA -0.519 62.096 63.100 -0.807 0.000 0.781 111 P CB 0.688 31.735 31.700 -1.087 0.000 0.906 112 I N 2.254 122.476 120.570 -0.580 0.000 2.556 112 I HA 0.054 4.224 4.170 0.000 0.000 0.284 112 I C 1.443 177.221 176.117 -0.565 0.000 1.114 112 I CA 0.229 61.234 61.300 -0.491 0.000 1.418 112 I CB 0.478 38.231 38.000 -0.411 0.000 1.394 112 I HN 0.368 nan 8.210 nan 0.000 0.552 113 T N 4.959 119.338 114.554 -0.290 0.000 2.744 113 T HA 0.427 4.777 4.350 0.000 0.000 0.291 113 T C -0.288 174.307 174.700 -0.176 0.000 0.957 113 T CA -0.602 61.312 62.100 -0.310 0.000 1.002 113 T CB 0.206 68.998 68.868 -0.127 0.000 0.919 113 T HN 0.131 nan 8.240 nan 0.000 0.468 114 F N 3.837 123.773 119.950 -0.023 0.000 2.418 114 F HA 0.671 5.198 4.527 0.000 0.000 0.341 114 F C 1.294 177.087 175.800 -0.011 0.000 1.120 114 F CA -0.816 57.176 58.000 -0.014 0.000 1.232 114 F CB 0.685 39.682 39.000 -0.005 0.000 1.175 114 F HN 0.928 nan 8.300 nan 0.000 0.569 115 R N 0.662 121.281 120.500 0.198 0.000 3.091 115 R HA 0.509 4.849 4.340 0.000 0.000 0.266 115 R C -1.361 174.966 176.300 0.045 0.000 0.981 115 R CA -1.211 54.943 56.100 0.091 0.000 0.845 115 R CB 0.479 30.813 30.300 0.058 0.000 1.498 115 R HN 0.346 nan 8.270 nan 0.000 0.437 116 M N 2.635 122.243 119.600 0.013 0.000 2.284 116 M HA 0.156 4.636 4.480 0.000 0.000 0.351 116 M C -0.214 176.064 176.300 -0.036 0.000 1.443 116 M CA 0.976 56.263 55.300 -0.021 0.000 1.031 116 M CB -0.575 32.013 32.600 -0.019 0.000 1.893 116 M HN 0.732 nan 8.290 nan 0.000 0.456 117 N N 1.810 120.458 118.700 -0.086 0.000 2.965 117 N HA -0.147 4.593 4.740 0.000 0.000 0.232 117 N C -1.163 174.288 175.510 -0.099 0.000 0.913 117 N CA 1.034 54.011 53.050 -0.121 0.000 0.981 117 N CB -1.253 37.188 38.487 -0.077 0.000 1.077 117 N HN 0.483 nan 8.380 nan 0.000 0.589 118 V N 0.273 120.163 119.914 -0.039 0.000 2.385 118 V HA 0.814 4.934 4.120 0.000 0.000 0.277 118 V C -0.071 176.050 176.094 0.044 0.000 1.012 118 V CA -0.208 62.118 62.300 0.044 0.000 0.832 118 V CB 1.467 33.375 31.823 0.142 0.000 1.028 118 V HN 0.365 nan 8.190 nan 0.000 0.436 119 A N 6.676 129.439 122.820 -0.096 0.000 2.574 119 A HA 1.004 5.324 4.320 0.000 0.000 0.297 119 A C -3.183 174.315 177.584 -0.144 0.000 1.062 119 A CA -1.504 50.345 52.037 -0.313 0.000 0.686 119 A CB 2.534 21.420 19.000 -0.190 0.000 1.285 119 A HN 0.436 nan 8.150 nan 0.000 0.403 120 P HA 0.482 nan 4.420 nan 0.000 0.276 120 P C -0.270 177.079 177.300 0.081 0.000 1.252 120 P CA 0.027 63.097 63.100 -0.050 0.000 0.802 120 P CB 1.414 33.026 31.700 -0.148 0.000 1.035 121 A N 1.326 124.156 122.820 0.016 0.000 2.306 121 A HA 0.478 4.799 4.320 0.000 0.000 0.330 121 A C 0.069 177.542 177.584 -0.185 0.000 1.146 121 A CA -0.504 51.350 52.037 -0.304 0.000 0.827 121 A CB 0.121 18.799 19.000 -0.537 0.000 1.178 121 A HN 0.626 nan 8.150 nan 0.000 0.490 122 C N 1.437 120.570 119.300 -0.278 0.000 2.605 122 C HA 0.468 4.928 4.460 0.000 0.000 0.404 122 C C 0.893 175.944 174.990 0.102 0.000 1.284 122 C CA -0.341 58.599 59.018 -0.131 0.000 2.199 122 C CB -0.945 26.577 27.740 -0.364 0.000 2.647 122 C HN 0.745 nan 8.230 nan 0.000 0.604 123 L N 1.420 122.745 121.223 0.169 0.000 2.440 123 L HA 0.477 4.817 4.340 0.000 0.000 0.262 123 L C 0.352 177.399 176.870 0.295 0.000 1.072 123 L CA -0.322 54.647 54.840 0.214 0.000 0.798 123 L CB 0.559 42.707 42.059 0.148 0.000 1.307 123 L HN 0.670 nan 8.230 nan 0.000 0.475 124 E N -0.165 120.098 120.200 0.106 0.000 2.212 124 E HA 0.262 4.612 4.350 0.000 0.000 0.268 124 E C -0.032 176.621 176.600 0.088 0.000 0.902 124 E CA -0.670 55.773 56.400 0.072 0.000 0.779 124 E CB 2.561 32.272 29.700 0.018 0.000 1.172 124 E HN 0.386 nan 8.360 nan 0.000 0.409 125 R N 2.050 122.580 120.500 0.049 0.000 2.154 125 R HA -0.265 4.075 4.340 0.000 0.000 0.236 125 R C 0.971 177.261 176.300 -0.017 0.000 1.121 125 R CA 2.454 58.562 56.100 0.012 0.000 0.915 125 R CB -0.102 30.201 30.300 0.004 0.000 0.856 125 R HN 0.574 nan 8.270 nan 0.000 0.431 126 D N -0.786 119.613 120.400 -0.001 0.000 2.092 126 D HA -0.214 4.426 4.640 0.000 0.000 0.193 126 D C 1.459 177.741 176.300 -0.029 0.000 0.994 126 D CA 1.430 55.417 54.000 -0.022 0.000 0.828 126 D CB -0.631 40.168 40.800 -0.002 0.000 0.963 126 D HN 0.438 nan 8.370 nan 0.000 0.450 127 W N 1.949 123.143 121.300 -0.177 0.000 2.355 127 W HA -0.162 4.498 4.660 0.000 0.000 0.309 127 W C 2.427 178.765 176.519 -0.301 0.000 1.206 127 W CA 2.509 59.709 57.345 -0.241 0.000 1.284 127 W CB -0.506 28.795 29.460 -0.264 0.000 1.145 127 W HN -0.019 nan 8.180 nan 0.000 0.502 128 A N 0.434 123.124 122.820 -0.218 0.000 1.892 128 A HA -0.290 4.030 4.320 0.000 0.000 0.218 128 A C 1.851 179.138 177.584 -0.495 0.000 1.188 128 A CA 2.204 53.966 52.037 -0.458 0.000 0.631 128 A CB -1.022 17.882 19.000 -0.160 0.000 0.822 128 A HN 0.523 nan 8.150 nan 0.000 0.447 129 E N -0.081 119.916 120.200 -0.338 0.000 2.072 129 E HA -0.078 4.273 4.350 0.000 0.000 0.191 129 E C 1.284 177.657 176.600 -0.378 0.000 0.985 129 E CA 1.162 57.364 56.400 -0.331 0.000 0.801 129 E CB -0.153 29.412 29.700 -0.225 0.000 0.750 129 E HN 0.477 nan 8.360 nan 0.000 0.452 130 S N 0.974 116.448 115.700 -0.378 0.000 2.942 130 S HA 0.032 4.502 4.470 0.000 0.000 0.244 130 S C 0.699 175.003 174.600 -0.493 0.000 1.011 130 S CA 0.028 58.011 58.200 -0.363 0.000 1.102 130 S CB -0.003 63.040 63.200 -0.262 0.000 0.812 130 S HN 0.246 nan 8.310 nan 0.000 0.486 131 M N -0.417 118.811 119.600 -0.620 0.000 2.792 131 M HA -0.252 4.228 4.480 0.000 0.000 0.144 131 M C 1.473 177.191 176.300 -0.971 0.000 0.701 131 M CA 2.290 57.029 55.300 -0.935 0.000 0.545 131 M CB -3.151 29.017 32.600 -0.720 0.000 2.012 131 M HN 0.613 nan 8.290 nan 0.000 0.267 132 T N -3.109 111.085 114.554 -0.600 0.000 3.107 132 T HA 0.306 4.656 4.350 0.000 0.000 0.249 132 T C 0.607 175.137 174.700 -0.283 0.000 1.096 132 T CA 0.308 62.159 62.100 -0.415 0.000 1.012 132 T CB 0.412 69.091 68.868 -0.314 0.000 0.977 132 T HN 0.402 nan 8.240 nan 0.000 0.527 133 Q N 1.209 120.852 119.800 -0.263 0.000 2.443 133 Q HA 0.342 4.683 4.340 0.000 0.000 0.232 133 Q C 1.357 177.416 176.000 0.099 0.000 1.026 133 Q CA -0.005 55.773 55.803 -0.041 0.000 0.924 133 Q CB 0.827 29.594 28.738 0.048 0.000 1.256 133 Q HN 0.143 nan 8.270 nan 0.000 0.519 134 K N -0.402 120.061 120.400 0.105 0.000 2.062 134 K HA -0.005 4.315 4.320 0.000 0.000 0.205 134 K C 0.499 177.210 176.600 0.184 0.000 1.051 134 K CA 1.475 57.837 56.287 0.125 0.000 0.941 134 K CB 0.100 32.638 32.500 0.063 0.000 0.719 134 K HN 0.839 nan 8.250 nan 0.000 0.440 135 T N -2.760 111.879 114.554 0.141 0.000 2.831 135 T HA 0.683 5.033 4.350 0.000 0.000 0.287 135 T C -0.094 174.558 174.700 -0.080 0.000 1.070 135 T CA -0.867 61.233 62.100 -0.001 0.000 1.010 135 T CB 2.296 71.152 68.868 -0.019 0.000 1.264 135 T HN 0.136 nan 8.240 nan 0.000 0.532 136 G N -0.302 108.338 108.800 -0.266 0.000 2.695 136 G HA2 0.617 4.577 3.960 0.000 0.000 0.290 136 G HA3 0.617 4.577 3.960 0.000 0.000 0.290 136 G C -1.784 172.904 174.900 -0.354 0.000 1.410 136 G CA -0.850 44.018 45.100 -0.387 0.000 0.844 136 G HN 0.715 nan 8.290 nan 0.000 0.478 137 I N 0.955 121.322 120.570 -0.338 0.000 2.406 137 I HA 0.519 4.689 4.170 0.000 0.000 0.290 137 I C -0.194 175.822 176.117 -0.169 0.000 0.999 137 I CA -1.055 60.153 61.300 -0.153 0.000 1.124 137 I CB 1.047 39.072 38.000 0.042 0.000 1.289 137 I HN 0.289 nan 8.210 nan 0.000 0.441 138 V N 6.418 126.294 119.914 -0.064 0.000 2.667 138 V HA 0.866 4.987 4.120 0.000 0.000 0.308 138 V C -0.222 175.906 176.094 0.057 0.000 1.048 138 V CA -0.065 62.271 62.300 0.061 0.000 0.928 138 V CB 2.098 34.040 31.823 0.198 0.000 1.004 138 V HN 1.005 nan 8.190 nan 0.000 0.444 139 S N 3.515 119.260 115.700 0.075 0.000 2.596 139 S HA 1.028 5.499 4.470 0.000 0.000 0.270 139 S C -0.418 174.178 174.600 -0.007 0.000 1.155 139 S CA -0.115 58.088 58.200 0.004 0.000 0.827 139 S CB 1.641 64.833 63.200 -0.015 0.000 1.130 139 S HN 2.106 nan 8.310 nan 0.000 0.467 140 G N -0.270 108.464 108.800 -0.110 0.000 2.324 140 G HA2 0.431 4.391 3.960 0.000 0.000 0.293 140 G HA3 0.431 4.391 3.960 0.000 0.000 0.293 140 G C -1.305 173.450 174.900 -0.241 0.000 1.297 140 G CA -0.763 44.283 45.100 -0.090 0.000 0.853 140 G HN 0.614 nan 8.290 nan 0.000 0.535 141 F N 1.704 121.646 119.950 -0.014 0.000 2.639 141 F HA 0.413 4.941 4.527 0.000 0.000 0.302 141 F C 1.866 177.662 175.800 -0.006 0.000 1.097 141 F CA 0.169 58.161 58.000 -0.014 0.000 1.294 141 F CB 0.710 39.700 39.000 -0.016 0.000 1.027 141 F HN 0.669 nan 8.300 nan 0.000 0.550 142 G N 0.578 109.447 108.800 0.116 0.000 2.647 142 G HA2 0.126 4.086 3.960 0.000 0.000 0.271 142 G HA3 0.126 4.086 3.960 0.000 0.000 0.271 142 G C 0.187 175.119 174.900 0.053 0.000 1.300 142 G CA -0.703 44.446 45.100 0.081 0.000 0.997 142 G HN 0.179 nan 8.290 nan 0.000 0.533 143 R N -1.097 119.429 120.500 0.044 0.000 2.623 143 R HA 0.147 4.487 4.340 0.000 0.000 0.271 143 R C 1.566 177.849 176.300 -0.028 0.000 1.043 143 R CA 0.740 56.858 56.100 0.029 0.000 1.083 143 R CB 0.351 30.679 30.300 0.047 0.000 0.974 143 R HN 0.662 nan 8.270 nan 0.000 0.436 144 T N -1.800 112.701 114.554 -0.088 0.000 3.081 144 T HA 0.086 4.436 4.350 0.000 0.000 0.250 144 T C 0.425 174.821 174.700 -0.506 0.000 1.100 144 T CA 0.276 62.212 62.100 -0.272 0.000 1.038 144 T CB 0.094 68.760 68.868 -0.336 0.000 0.962 144 T HN 0.483 nan 8.240 nan 0.000 0.516 145 H N -0.146 118.933 119.070 0.016 0.000 2.961 145 H HA 0.379 4.935 4.556 0.000 0.000 0.371 145 H C 0.593 175.930 175.328 0.014 0.000 1.190 145 H CA -0.761 55.294 56.048 0.012 0.000 1.138 145 H CB 2.090 31.859 29.762 0.012 0.000 1.816 145 H HN 0.114 nan 8.280 nan 0.000 0.551 146 E N 1.178 121.462 120.200 0.140 0.000 2.118 146 E HA -0.107 4.244 4.350 0.000 0.000 0.195 146 E C -0.219 176.426 176.600 0.075 0.000 0.992 146 E CA 1.358 57.806 56.400 0.079 0.000 0.804 146 E CB 0.419 30.153 29.700 0.056 0.000 0.741 146 E HN 0.353 nan 8.360 nan 0.000 0.458 150 R N 0.071 120.618 120.500 0.079 0.000 2.607 150 R HA 0.559 4.899 4.340 0.000 0.000 0.261 150 R C 0.217 176.562 176.300 0.075 0.000 1.051 150 R CA -0.537 55.605 56.100 0.070 0.000 1.110 150 R CB 0.470 30.808 30.300 0.063 0.000 1.158 150 R HN 0.437 nan 8.270 nan 0.000 0.543 151 Q N 0.777 120.623 119.800 0.078 0.000 2.337 151 Q HA 0.071 4.411 4.340 0.000 0.000 0.270 151 Q C -0.269 175.793 176.000 0.103 0.000 1.002 151 Q CA 0.260 56.119 55.803 0.094 0.000 0.888 151 Q CB 0.975 29.772 28.738 0.098 0.000 1.222 151 Q HN 0.628 nan 8.270 nan 0.000 0.400 152 S N 0.974 116.743 115.700 0.115 0.000 2.568 152 S HA 0.049 4.519 4.470 0.000 0.000 0.282 152 S C 1.135 175.860 174.600 0.210 0.000 1.338 152 S CA 0.195 58.464 58.200 0.115 0.000 1.045 152 S CB 0.464 63.697 63.200 0.055 0.000 0.873 152 S HN 0.686 nan 8.310 nan 0.000 0.516 153 T N 2.126 116.782 114.554 0.169 0.000 3.060 153 T HA 0.301 4.651 4.350 0.000 0.000 0.249 153 T C 0.497 175.369 174.700 0.287 0.000 1.079 153 T CA -0.168 62.054 62.100 0.202 0.000 1.013 153 T CB 0.033 68.965 68.868 0.106 0.000 0.975 153 T HN 0.416 nan 8.240 nan 0.000 0.518 154 R N 1.023 121.630 120.500 0.179 0.000 2.589 154 R HA 0.543 4.884 4.340 0.000 0.000 0.293 154 R C -0.955 175.187 176.300 -0.264 0.000 0.963 154 R CA -1.118 55.011 56.100 0.047 0.000 0.905 154 R CB 1.764 32.056 30.300 -0.012 0.000 1.144 154 R HN 0.217 nan 8.270 nan 0.000 0.459 155 L N 2.600 123.511 121.223 -0.519 0.000 2.360 155 L HA 0.238 4.578 4.340 0.000 0.000 0.276 155 L C -0.386 176.213 176.870 -0.451 0.000 1.121 155 L CA 0.697 54.969 54.840 -0.948 0.000 0.845 155 L CB 0.272 41.846 42.059 -0.809 0.000 1.143 155 L HN 0.435 nan 8.230 nan 0.000 0.452 156 K N 6.188 126.355 120.400 -0.389 0.000 2.340 156 K HA 0.743 5.063 4.320 0.000 0.000 0.244 156 K C -0.899 175.603 176.600 -0.163 0.000 0.973 156 K CA -0.761 55.397 56.287 -0.215 0.000 0.828 156 K CB 2.147 34.552 32.500 -0.159 0.000 1.226 156 K HN 0.743 nan 8.250 nan 0.000 0.437 157 M N 0.674 120.210 119.600 -0.107 0.000 2.550 157 M HA 0.671 5.151 4.480 0.000 0.000 0.292 157 M C -1.786 174.491 176.300 -0.039 0.000 1.221 157 M CA -1.216 54.046 55.300 -0.063 0.000 0.873 157 M CB 2.006 34.572 32.600 -0.058 0.000 1.727 157 M HN 0.504 nan 8.290 nan 0.000 0.459 158 L N 1.209 122.421 121.223 -0.019 0.000 2.493 158 L HA 0.512 4.852 4.340 0.000 0.000 0.265 158 L C -1.234 175.627 176.870 -0.014 0.000 0.954 158 L CA -0.026 54.807 54.840 -0.012 0.000 0.844 158 L CB 2.456 44.513 42.059 -0.005 0.000 1.302 158 L HN 0.967 nan 8.230 nan 0.000 0.405 159 E N 3.717 123.910 120.200 -0.012 0.000 2.217 159 E HA 0.480 4.830 4.350 0.000 0.000 0.279 159 E C -1.100 175.484 176.600 -0.027 0.000 1.068 159 E CA -0.457 55.929 56.400 -0.024 0.000 0.882 159 E CB 0.851 30.548 29.700 -0.005 0.000 1.039 159 E HN 0.557 nan 8.360 nan 0.000 0.418 160 V N 2.679 122.554 119.914 -0.065 0.000 2.448 160 V HA 0.536 4.656 4.120 0.000 0.000 0.295 160 V C -2.581 173.460 176.094 -0.089 0.000 1.025 160 V CA -2.815 59.459 62.300 -0.043 0.000 0.859 160 V CB 1.211 33.026 31.823 -0.013 0.000 0.988 160 V HN 0.562 nan 8.190 nan 0.000 0.431 161 P HA 0.235 nan 4.420 nan 0.000 0.269 161 P C -0.951 176.336 177.300 -0.021 0.000 1.209 161 P CA 0.133 63.232 63.100 -0.002 0.000 0.776 161 P CB 0.171 31.904 31.700 0.055 0.000 0.876 162 Y N 0.884 121.203 120.300 0.031 0.000 2.411 162 Y HA 0.177 4.727 4.550 0.000 0.000 0.333 162 Y C 0.678 176.565 175.900 -0.023 0.000 1.186 162 Y CA 0.470 58.579 58.100 0.015 0.000 1.381 162 Y CB 0.390 38.821 38.460 -0.048 0.000 1.273 162 Y HN 0.048 nan 8.280 nan 0.000 0.546 163 V N 3.715 123.695 119.914 0.110 0.000 2.435 163 V HA 0.087 4.208 4.120 0.000 0.000 0.290 163 V C -0.340 175.703 176.094 -0.086 0.000 1.030 163 V CA -1.366 60.877 62.300 -0.095 0.000 0.881 163 V CB 1.582 33.142 31.823 -0.439 0.000 0.983 163 V HN 0.733 nan 8.190 nan 0.000 0.445 164 D N 3.166 123.511 120.400 -0.093 0.000 2.658 164 D HA -0.076 4.565 4.640 0.000 0.000 0.230 164 D C 1.365 177.617 176.300 -0.081 0.000 1.118 164 D CA 0.607 54.565 54.000 -0.070 0.000 0.848 164 D CB 0.603 41.374 40.800 -0.050 0.000 1.160 164 D HN 0.522 nan 8.370 nan 0.000 0.497 165 R N 3.252 123.720 120.500 -0.054 0.000 2.094 165 R HA -0.242 4.098 4.340 0.000 0.000 0.239 165 R C 1.904 178.186 176.300 -0.030 0.000 1.137 165 R CA 1.639 57.717 56.100 -0.037 0.000 0.943 165 R CB -0.218 30.062 30.300 -0.034 0.000 0.850 165 R HN 0.613 nan 8.270 nan 0.000 0.433 166 N N -0.105 118.580 118.700 -0.025 0.000 2.058 166 N HA -0.167 4.573 4.740 0.000 0.000 0.191 166 N C 1.724 177.231 175.510 -0.005 0.000 1.037 166 N CA 1.832 54.876 53.050 -0.011 0.000 0.848 166 N CB -0.297 38.184 38.487 -0.009 0.000 1.021 166 N HN 0.137 nan 8.380 nan 0.000 0.422 167 S N 0.211 115.901 115.700 -0.017 0.000 2.374 167 S HA -0.179 4.292 4.470 0.000 0.000 0.227 167 S C 2.593 177.195 174.600 0.003 0.000 1.037 167 S CA 1.800 59.999 58.200 -0.001 0.000 1.024 167 S CB -0.851 62.340 63.200 -0.015 0.000 0.861 167 S HN 0.653 nan 8.310 nan 0.000 0.456 168 C N 0.879 120.130 119.300 -0.082 0.000 2.450 168 C HA 0.216 4.676 4.460 0.000 0.000 0.279 168 C C 2.408 177.423 174.990 0.042 0.000 1.335 168 C CA 0.502 59.470 59.018 -0.082 0.000 1.749 168 C CB -1.247 26.368 27.740 -0.209 0.000 1.963 168 C HN 0.521 nan 8.230 nan 0.000 0.501 169 K N 1.006 121.427 120.400 0.035 0.000 2.097 169 K HA -0.012 4.308 4.320 0.000 0.000 0.206 169 K C 2.071 178.714 176.600 0.070 0.000 1.049 169 K CA 1.410 57.735 56.287 0.063 0.000 0.933 169 K CB -0.313 32.214 32.500 0.046 0.000 0.717 169 K HN 0.577 nan 8.250 nan 0.000 0.442 170 L N 1.037 122.296 121.223 0.061 0.000 2.093 170 L HA -0.168 4.172 4.340 0.000 0.000 0.208 170 L C 2.531 179.447 176.870 0.077 0.000 1.085 170 L CA 1.357 56.232 54.840 0.058 0.000 0.755 170 L CB -0.526 41.564 42.059 0.051 0.000 0.904 170 L HN 0.250 nan 8.230 nan 0.000 0.435 171 S N -2.116 113.658 115.700 0.123 0.000 2.489 171 S HA -0.046 4.424 4.470 0.000 0.000 0.228 171 S C 1.150 175.831 174.600 0.135 0.000 0.995 171 S CA 0.089 58.378 58.200 0.148 0.000 0.934 171 S CB -0.141 63.229 63.200 0.284 0.000 0.771 171 S HN 0.263 nan 8.310 nan 0.000 0.522 172 S N 0.703 116.489 115.700 0.145 0.000 2.562 172 S HA 0.436 4.907 4.470 0.000 0.000 0.275 172 S C 0.580 175.226 174.600 0.077 0.000 1.281 172 S CA -0.693 57.618 58.200 0.184 0.000 1.045 172 S CB 1.045 64.410 63.200 0.275 0.000 0.962 172 S HN 0.348 nan 8.310 nan 0.000 0.503 173 S N 3.310 119.004 115.700 -0.010 0.000 2.597 173 S HA 0.343 4.813 4.470 0.000 0.000 0.224 173 S C -0.781 173.365 174.600 -0.757 0.000 0.955 173 S CA -0.134 57.836 58.200 -0.383 0.000 0.933 173 S CB -0.347 62.523 63.200 -0.550 0.000 0.788 173 S HN 0.606 nan 8.310 nan 0.000 0.488 174 F N 0.423 120.418 119.950 0.075 0.000 2.626 174 F HA 0.477 5.004 4.527 0.000 0.000 0.311 174 F C -0.264 175.591 175.800 0.092 0.000 1.088 174 F CA -1.576 56.432 58.000 0.014 0.000 0.949 174 F CB 0.729 39.636 39.000 -0.155 0.000 1.322 174 F HN -0.157 nan 8.300 nan 0.000 0.461 175 I N 4.143 124.860 120.570 0.245 0.000 2.587 175 I HA 0.053 4.223 4.170 0.000 0.000 0.284 175 I C 0.002 176.257 176.117 0.232 0.000 1.134 175 I CA 0.046 61.453 61.300 0.178 0.000 1.410 175 I CB -0.069 38.000 38.000 0.114 0.000 1.392 175 I HN 0.260 nan 8.210 nan 0.000 0.545 176 I N 6.800 127.493 120.570 0.205 0.000 2.322 176 I HA 0.093 4.263 4.170 0.000 0.000 0.292 176 I C 1.167 177.356 176.117 0.120 0.000 1.060 176 I CA -0.134 61.286 61.300 0.201 0.000 1.309 176 I CB 0.428 38.514 38.000 0.143 0.000 1.415 176 I HN 0.596 nan 8.210 nan 0.000 0.492 177 T N 2.893 117.512 114.554 0.108 0.000 2.788 177 T HA 0.184 4.535 4.350 0.000 0.000 0.280 177 T C 0.885 175.591 174.700 0.009 0.000 0.984 177 T CA -0.470 61.651 62.100 0.036 0.000 0.972 177 T CB 1.118 69.976 68.868 -0.017 0.000 1.039 177 T HN 0.562 nan 8.240 nan 0.000 0.530 178 Q N 0.133 119.911 119.800 -0.036 0.000 2.488 178 Q HA 0.011 4.352 4.340 0.000 0.000 0.211 178 Q C 0.982 176.936 176.000 -0.077 0.000 0.967 178 Q CA 0.389 56.163 55.803 -0.050 0.000 0.926 178 Q CB -0.086 28.611 28.738 -0.068 0.000 0.992 178 Q HN 0.546 nan 8.270 nan 0.000 0.506 179 N N 0.144 118.779 118.700 -0.107 0.000 2.314 179 N HA 0.130 4.870 4.740 0.000 0.000 0.200 179 N C -0.082 175.480 175.510 0.088 0.000 1.135 179 N CA 0.483 53.484 53.050 -0.082 0.000 0.835 179 N CB 0.414 38.792 38.487 -0.183 0.000 0.989 179 N HN 0.265 nan 8.380 nan 0.000 0.478 180 M N -0.028 119.624 119.600 0.087 0.000 2.619 180 M HA 0.510 4.991 4.480 0.000 0.000 0.297 180 M C -1.139 175.260 176.300 0.165 0.000 1.229 180 M CA -1.107 54.254 55.300 0.103 0.000 0.860 180 M CB 2.622 35.275 32.600 0.087 0.000 1.741 180 M HN -0.069 nan 8.290 nan 0.000 0.462 181 F N -1.052 118.896 119.950 -0.002 0.000 2.645 181 F HA 0.852 5.379 4.527 0.000 0.000 0.310 181 F C -1.778 174.014 175.800 -0.013 0.000 1.102 181 F CA -1.207 56.780 58.000 -0.021 0.000 0.952 181 F CB 0.941 39.926 39.000 -0.024 0.000 1.326 181 F HN 0.592 nan 8.300 nan 0.000 0.456 182 C N 2.286 121.671 119.300 0.141 0.000 2.391 182 C HA 1.008 5.468 4.460 0.000 0.000 0.339 182 C C 0.065 175.123 174.990 0.113 0.000 1.205 182 C CA -0.076 58.943 59.018 0.001 0.000 1.937 182 C CB 0.534 28.177 27.740 -0.162 0.000 2.341 182 C HN 1.138 nan 8.230 nan 0.000 0.516 183 A N 1.694 124.572 122.820 0.097 0.000 2.574 183 A HA 0.980 5.301 4.320 0.000 0.000 0.297 183 A C -0.143 177.560 177.584 0.199 0.000 1.062 183 A CA 0.391 52.477 52.037 0.083 0.000 0.686 183 A CB 1.214 20.161 19.000 -0.088 0.000 1.285 183 A HN 2.211 nan 8.150 nan 0.000 0.403 184 G N -0.180 108.727 108.800 0.178 0.000 2.233 184 G HA2 0.388 4.348 3.960 0.000 0.000 0.162 184 G HA3 0.388 4.348 3.960 0.000 0.000 0.162 184 G C 1.190 176.232 174.900 0.235 0.000 1.327 184 G CA 0.983 46.211 45.100 0.213 0.000 1.187 184 G HN 2.332 nan 8.290 nan 0.000 0.479 185 T N -0.158 114.340 114.554 -0.092 0.000 2.674 185 T HA -0.405 3.945 4.350 0.000 0.000 0.244 185 T C 1.418 176.094 174.700 -0.039 0.000 1.199 185 T CA 2.721 64.785 62.100 -0.060 0.000 1.119 185 T CB -0.976 67.873 68.868 -0.031 0.000 0.825 185 T HN 1.308 nan 8.240 nan 0.000 0.476 186 K N 2.057 122.446 120.400 -0.019 0.000 2.547 186 K HA -0.123 4.197 4.320 0.000 0.000 0.275 186 K C 0.147 176.742 176.600 -0.008 0.000 1.001 186 K CA 0.406 56.690 56.287 -0.006 0.000 1.111 186 K CB 0.232 32.736 32.500 0.006 0.000 0.832 186 K HN 0.369 nan 8.250 nan 0.000 0.485 187 Q N 3.910 123.710 119.800 -0.001 0.000 3.254 187 Q HA 0.073 4.413 4.340 0.000 0.000 0.315 187 Q C -0.915 175.088 176.000 0.005 0.000 1.405 187 Q CA 0.674 56.479 55.803 0.004 0.000 0.966 187 Q CB -0.035 28.713 28.738 0.017 0.000 1.706 187 Q HN 0.505 nan 8.270 nan 0.000 0.525 188 E N 0.735 120.937 120.200 0.002 0.000 2.278 188 E HA 0.467 4.818 4.350 0.000 0.000 0.272 188 E C -1.317 175.290 176.600 0.011 0.000 0.890 188 E CA -0.420 55.982 56.400 0.003 0.000 0.770 188 E CB 1.738 31.442 29.700 0.006 0.000 1.212 188 E HN 0.088 nan 8.360 nan 0.000 0.415 189 D N 0.541 120.947 120.400 0.010 0.000 2.755 189 D HA 0.453 5.093 4.640 0.000 0.000 0.277 189 D C -1.382 174.927 176.300 0.016 0.000 1.261 189 D CA -0.353 53.661 54.000 0.024 0.000 0.759 189 D CB 1.339 42.145 40.800 0.009 0.000 1.279 189 D HN 0.437 nan 8.370 nan 0.000 0.420 190 A N -0.101 122.733 122.820 0.024 0.000 2.267 190 A HA 0.684 5.005 4.320 0.000 0.000 0.271 190 A C 0.061 177.637 177.584 -0.015 0.000 1.131 190 A CA -0.073 51.968 52.037 0.006 0.000 0.818 190 A CB 0.478 19.468 19.000 -0.018 0.000 1.118 190 A HN 0.681 nan 8.150 nan 0.000 0.501 191 C N -2.142 117.151 119.300 -0.010 0.000 3.316 191 C HA 0.507 4.967 4.460 0.000 0.000 0.360 191 C C -0.360 174.640 174.990 0.017 0.000 1.560 191 C CA -0.490 58.528 59.018 0.000 0.000 1.229 191 C CB 0.984 28.725 27.740 0.003 0.000 1.823 191 C HN 0.975 nan 8.230 nan 0.000 0.440 192 Q N 0.270 120.089 119.800 0.031 0.000 2.274 192 Q HA 0.403 4.743 4.340 0.000 0.000 0.280 192 Q C 0.998 177.041 176.000 0.070 0.000 1.047 192 Q CA 1.705 57.539 55.803 0.052 0.000 0.907 192 Q CB 0.347 29.117 28.738 0.054 0.000 1.171 192 Q HN 1.351 nan 8.270 nan 0.000 0.381 193 G N 3.728 112.582 108.800 0.090 0.000 2.259 193 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 193 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 193 G C 0.432 175.379 174.900 0.079 0.000 1.001 193 G CA 0.133 45.291 45.100 0.097 0.000 0.627 193 G HN 0.719 nan 8.290 nan 0.000 0.501 194 D N 1.421 121.860 120.400 0.065 0.000 2.363 194 D HA 0.175 4.816 4.640 0.000 0.000 0.220 194 D C 1.368 177.697 176.300 0.047 0.000 0.994 194 D CA 0.780 54.812 54.000 0.052 0.000 0.890 194 D CB 0.092 40.911 40.800 0.031 0.000 0.906 194 D HN 0.381 nan 8.370 nan 0.000 0.530 195 S N -0.714 115.029 115.700 0.072 0.000 2.558 195 S HA 0.276 4.746 4.470 0.000 0.000 0.287 195 S C 1.608 176.212 174.600 0.007 0.000 1.321 195 S CA 0.705 58.968 58.200 0.105 0.000 1.048 195 S CB 1.045 64.437 63.200 0.320 0.000 0.844 195 S HN 0.458 nan 8.310 nan 0.000 0.512 196 G N 1.756 110.544 108.800 -0.020 0.000 2.234 196 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 196 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 196 G C 0.484 175.392 174.900 0.014 0.000 0.987 196 G CA 0.116 45.175 45.100 -0.067 0.000 0.625 196 G HN 1.136 nan 8.290 nan 0.000 0.532 197 G N 0.818 109.649 108.800 0.052 0.000 2.684 197 G HA2 0.547 4.508 3.960 0.000 0.000 0.255 197 G HA3 0.547 4.508 3.960 0.000 0.000 0.255 197 G C -1.817 173.185 174.900 0.171 0.000 1.219 197 G CA -0.137 45.026 45.100 0.104 0.000 0.901 197 G HN 0.372 nan 8.290 nan 0.000 0.548 198 P HA 0.130 nan 4.420 nan 0.000 0.284 198 P C -1.044 176.419 177.300 0.271 0.000 1.253 198 P CA -0.037 63.207 63.100 0.240 0.000 0.800 198 P CB 1.260 33.124 31.700 0.273 0.000 0.961 199 H N 3.402 122.578 119.070 0.178 0.000 2.727 199 H HA 0.444 5.000 4.556 0.001 0.000 0.330 199 H C -1.362 174.026 175.328 0.100 0.000 0.986 199 H CA -0.688 55.427 56.048 0.112 0.000 1.251 199 H CB 1.336 31.127 29.762 0.049 0.000 1.493 199 H HN 0.206 nan 8.280 nan 0.000 0.515 200 V N 2.675 122.530 119.914 -0.098 0.000 2.823 200 V HA 0.634 4.754 4.120 0.000 0.000 0.312 200 V C -0.223 175.874 176.094 0.005 0.000 1.072 200 V CA -0.787 61.525 62.300 0.021 0.000 0.937 200 V CB 1.804 33.598 31.823 -0.048 0.000 1.013 200 V HN 0.718 nan 8.190 nan 0.000 0.430 201 T N 3.361 117.991 114.554 0.125 0.000 2.797 201 T HA 0.519 4.869 4.350 0.000 0.000 0.279 201 T C -0.252 174.503 174.700 0.092 0.000 0.991 201 T CA -0.418 61.754 62.100 0.119 0.000 0.979 201 T CB 1.326 70.296 68.868 0.171 0.000 0.943 201 T HN 0.874 nan 8.240 nan 0.000 0.444 202 R N 2.547 123.012 120.500 -0.058 0.000 2.308 202 R HA 0.507 4.847 4.340 0.000 0.000 0.305 202 R C -1.494 174.812 176.300 0.011 0.000 1.053 202 R CA -0.459 55.443 56.100 -0.331 0.000 0.957 202 R CB 0.397 30.353 30.300 -0.573 0.000 1.022 202 R HN 0.561 nan 8.270 nan 0.000 0.461 203 F N 4.722 124.640 119.950 -0.054 0.000 2.671 203 F HA 0.258 4.785 4.527 0.001 0.000 0.332 203 F C -0.610 175.246 175.800 0.092 0.000 1.189 203 F CA -0.723 57.326 58.000 0.082 0.000 0.988 203 F CB 0.951 40.099 39.000 0.246 0.000 1.258 203 F HN 0.684 nan 8.300 nan 0.000 0.471 204 K N 5.503 125.559 120.400 -0.573 0.000 3.148 204 K HA -0.234 4.086 4.320 0.000 0.000 0.267 204 K C -0.477 176.026 176.600 -0.162 0.000 0.996 204 K CA 1.139 57.185 56.287 -0.401 0.000 0.737 204 K CB -1.121 31.100 32.500 -0.466 0.000 1.308 204 K HN 0.887 nan 8.250 nan 0.000 0.470 205 D N -1.995 118.312 120.400 -0.155 0.000 2.945 205 D HA -0.135 4.506 4.640 0.000 0.000 0.225 205 D C -0.462 175.828 176.300 -0.018 0.000 1.158 205 D CA 1.826 55.785 54.000 -0.069 0.000 0.805 205 D CB -1.174 39.627 40.800 0.002 0.000 1.098 205 D HN 0.433 nan 8.370 nan 0.000 0.426 206 T N 0.303 114.792 114.554 -0.109 0.000 2.881 206 T HA 0.466 4.816 4.350 0.000 0.000 0.290 206 T C -0.585 173.941 174.700 -0.290 0.000 1.000 206 T CA -0.504 61.537 62.100 -0.098 0.000 0.978 206 T CB 1.323 70.136 68.868 -0.092 0.000 0.997 206 T HN -0.101 nan 8.240 nan 0.000 0.443 207 Y N 2.107 122.187 120.300 -0.367 0.000 2.331 207 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 207 Y C -0.359 175.161 175.900 -0.632 0.000 0.976 207 Y CA -1.321 56.533 58.100 -0.410 0.000 1.137 207 Y CB 0.586 38.696 38.460 -0.583 0.000 1.172 207 Y HN 0.522 nan 8.280 nan 0.000 0.478 208 F N 1.638 121.569 119.950 -0.032 0.000 2.450 208 F HA 0.513 5.041 4.527 0.000 0.000 0.332 208 F C -0.123 175.660 175.800 -0.028 0.000 1.093 208 F CA -1.437 56.556 58.000 -0.013 0.000 1.003 208 F CB 1.048 40.113 39.000 0.108 0.000 1.151 208 F HN 0.066 nan 8.300 nan 0.000 0.474 209 V N 1.969 121.964 119.914 0.135 0.000 2.479 209 V HA 0.130 4.250 4.120 0.000 0.000 0.281 209 V C 0.612 176.838 176.094 0.221 0.000 1.031 209 V CA 0.385 62.763 62.300 0.130 0.000 1.038 209 V CB 0.362 32.253 31.823 0.114 0.000 0.981 209 V HN 1.053 nan 8.190 nan 0.000 0.478 210 T N 0.652 115.379 114.554 0.288 0.000 2.964 210 T HA 0.447 4.797 4.350 0.000 0.000 0.249 210 T C 0.687 175.575 174.700 0.314 0.000 1.000 210 T CA 0.452 62.711 62.100 0.266 0.000 0.992 210 T CB 0.788 69.823 68.868 0.277 0.000 1.087 210 T HN 0.971 nan 8.240 nan 0.000 0.489 211 G N 0.489 109.531 108.800 0.405 0.000 2.684 211 G HA2 0.687 4.647 3.960 0.000 0.000 0.290 211 G HA3 0.687 4.647 3.960 0.000 0.000 0.290 211 G C -1.957 173.156 174.900 0.355 0.000 1.425 211 G CA -0.989 44.339 45.100 0.381 0.000 0.822 211 G HN 0.319 nan 8.290 nan 0.000 0.482 212 I N 0.534 121.279 120.570 0.291 0.000 2.465 212 I HA 0.282 4.452 4.170 0.000 0.000 0.291 212 I C -0.004 176.216 176.117 0.172 0.000 1.014 212 I CA -1.120 60.314 61.300 0.222 0.000 1.093 212 I CB 2.384 40.457 38.000 0.121 0.000 1.267 212 I HN 0.140 nan 8.210 nan 0.000 0.431 213 V N 5.185 125.171 119.914 0.121 0.000 2.458 213 V HA -0.038 4.083 4.120 0.000 0.000 0.287 213 V C 0.916 176.960 176.094 -0.084 0.000 1.009 213 V CA 0.697 62.904 62.300 -0.155 0.000 1.091 213 V CB 0.673 32.456 31.823 -0.067 0.000 0.960 213 V HN 0.967 nan 8.190 nan 0.000 0.476 214 S N 5.486 121.058 115.700 -0.214 0.000 2.559 214 S HA 0.319 4.789 4.470 0.000 0.000 0.212 214 S C 0.095 174.794 174.600 0.165 0.000 0.994 214 S CA 0.185 58.436 58.200 0.084 0.000 0.903 214 S CB 0.404 63.638 63.200 0.057 0.000 0.861 214 S HN 0.876 nan 8.310 nan 0.000 0.601 215 W N -0.743 120.431 121.300 -0.210 0.000 2.937 215 W HA 0.609 5.269 4.660 0.001 0.000 0.360 215 W C -0.807 175.567 176.519 -0.242 0.000 1.215 215 W CA -0.695 56.488 57.345 -0.270 0.000 1.183 215 W CB 0.372 29.572 29.460 -0.434 0.000 1.458 215 W HN 0.499 nan 8.180 nan 0.000 0.574 216 G N 0.417 109.273 108.800 0.093 0.000 2.702 216 G HA2 0.401 4.361 3.960 0.000 0.000 0.296 216 G HA3 0.401 4.361 3.960 0.000 0.000 0.296 216 G C -1.813 173.187 174.900 0.168 0.000 1.463 216 G CA -0.908 44.202 45.100 0.017 0.000 0.890 216 G HN 0.401 nan 8.290 nan 0.000 0.534 217 E N 1.039 121.363 120.200 0.207 0.000 1.775 217 E HA 0.441 4.791 4.350 0.000 0.000 0.266 217 E C 0.962 177.615 176.600 0.087 0.000 1.191 217 E CA 0.830 57.343 56.400 0.189 0.000 1.048 217 E CB 0.425 30.267 29.700 0.237 0.000 1.081 217 E HN 1.343 nan 8.360 nan 0.000 0.434 221 A N 1.909 124.721 122.820 -0.013 0.000 3.153 221 A HA -0.242 4.078 4.320 0.000 0.000 0.265 221 A C 1.377 178.940 177.584 -0.035 0.000 1.212 221 A CA 2.018 54.042 52.037 -0.021 0.000 1.018 221 A CB -1.487 17.511 19.000 -0.003 0.000 1.130 221 A HN 0.929 nan 8.150 nan 0.000 0.873 222 R N -1.042 119.437 120.500 -0.035 0.000 0.717 222 R HA 0.229 4.569 4.340 0.000 0.000 0.053 222 R C 2.035 178.287 176.300 -0.078 0.000 0.433 222 R CA 0.850 56.925 56.100 -0.040 0.000 2.142 222 R CB -0.759 29.526 30.300 -0.025 0.000 0.472 222 R HN 1.497 nan 8.270 nan 0.000 0.803 223 G N 1.161 109.858 108.800 -0.173 0.000 2.340 223 G HA2 -0.313 3.647 3.960 0.000 0.000 0.302 223 G HA3 -0.313 3.647 3.960 0.000 0.000 0.302 223 G C -0.167 174.589 174.900 -0.241 0.000 1.027 223 G CA 1.395 46.388 45.100 -0.178 0.000 0.695 223 G HN 0.185 nan 8.290 nan 0.000 0.541 224 K N -1.308 118.901 120.400 -0.318 0.000 2.350 224 K HA 0.764 5.084 4.320 0.000 0.000 0.241 224 K C -0.804 175.533 176.600 -0.440 0.000 0.994 224 K CA -0.901 55.241 56.287 -0.241 0.000 0.839 224 K CB 1.494 33.951 32.500 -0.072 0.000 1.244 224 K HN 0.139 nan 8.250 nan 0.000 0.443 225 Y N -1.466 118.821 120.300 -0.022 0.000 2.638 225 Y HA 0.499 5.050 4.550 0.000 0.000 0.339 225 Y C 0.734 176.565 175.900 -0.115 0.000 1.084 225 Y CA -1.118 56.958 58.100 -0.041 0.000 1.068 225 Y CB 1.841 40.284 38.460 -0.028 0.000 1.294 225 Y HN 0.681 nan 8.280 nan 0.000 0.480 226 G N 1.577 110.444 108.800 0.111 0.000 2.372 226 G HA2 0.526 4.486 3.960 0.000 0.000 0.283 226 G HA3 0.526 4.486 3.960 0.000 0.000 0.283 226 G C -1.025 173.716 174.900 -0.265 0.000 1.177 226 G CA -0.388 44.647 45.100 -0.109 0.000 0.842 226 G HN 0.334 nan 8.290 nan 0.000 0.503 227 I N 2.166 122.314 120.570 -0.702 0.000 2.355 227 I HA 0.324 4.495 4.170 0.000 0.000 0.288 227 I C -0.919 174.683 176.117 -0.858 0.000 0.999 227 I CA -1.212 59.577 61.300 -0.851 0.000 1.163 227 I CB 0.632 37.624 38.000 -1.680 0.000 1.316 227 I HN 0.326 nan 8.210 nan 0.000 0.454 228 Y N 3.047 122.873 120.300 -0.790 0.000 2.487 228 Y HA 0.428 4.979 4.550 0.000 0.000 0.337 228 Y C 0.990 176.564 175.900 -0.544 0.000 1.076 228 Y CA -0.982 56.676 58.100 -0.736 0.000 1.115 228 Y CB 1.334 39.105 38.460 -1.148 0.000 1.235 228 Y HN 0.372 nan 8.280 nan 0.000 0.468 229 T N 2.419 116.951 114.554 -0.038 0.000 2.794 229 T HA 0.121 4.471 4.350 0.000 0.000 0.296 229 T C -0.097 174.782 174.700 0.298 0.000 0.949 229 T CA -0.683 61.493 62.100 0.126 0.000 1.101 229 T CB 0.068 69.005 68.868 0.114 0.000 0.905 229 T HN 0.371 nan 8.240 nan 0.000 0.516 230 K N 3.768 124.409 120.400 0.402 0.000 2.336 230 K HA 0.162 4.482 4.320 0.000 0.000 0.290 230 K C 1.043 177.852 176.600 0.347 0.000 1.067 230 K CA -0.300 56.252 56.287 0.442 0.000 0.962 230 K CB 0.124 32.786 32.500 0.270 0.000 1.008 230 K HN 0.352 nan 8.250 nan 0.000 0.467 231 V N 3.319 123.427 119.914 0.323 0.000 2.490 231 V HA -0.248 3.873 4.120 0.000 0.000 0.250 231 V C 2.171 178.397 176.094 0.219 0.000 1.061 231 V CA 2.300 64.786 62.300 0.310 0.000 1.064 231 V CB -0.681 31.297 31.823 0.259 0.000 0.670 231 V HN 0.997 nan 8.190 nan 0.000 0.461 232 T N -1.258 113.354 114.554 0.097 0.000 2.929 232 T HA -0.079 4.271 4.350 0.000 0.000 0.271 232 T C 1.747 176.429 174.700 -0.030 0.000 1.085 232 T CA 1.216 63.330 62.100 0.023 0.000 1.125 232 T CB -0.344 68.490 68.868 -0.056 0.000 0.874 232 T HN 0.471 nan 8.240 nan 0.000 0.494 233 A N 0.039 122.787 122.820 -0.119 0.000 2.206 233 A HA 0.420 4.740 4.320 0.000 0.000 0.211 233 A C 1.195 178.413 177.584 -0.610 0.000 1.158 233 A CA 0.200 51.997 52.037 -0.400 0.000 0.761 233 A CB -0.586 18.052 19.000 -0.604 0.000 0.801 233 A HN 0.563 nan 8.150 nan 0.000 0.473 234 F N -1.545 118.488 119.950 0.138 0.000 2.772 234 F HA 0.316 4.844 4.527 0.000 0.000 0.316 234 F C 1.263 177.234 175.800 0.285 0.000 1.114 234 F CA -0.546 57.595 58.000 0.235 0.000 1.191 234 F CB -0.140 38.985 39.000 0.209 0.000 1.065 234 F HN 0.015 nan 8.300 nan 0.000 0.534 235 L N -0.153 121.247 121.223 0.296 0.000 2.021 235 L HA -0.286 4.054 4.340 0.000 0.000 0.215 235 L C 2.344 179.347 176.870 0.222 0.000 1.074 235 L CA 1.459 56.439 54.840 0.234 0.000 0.760 235 L CB -0.421 41.725 42.059 0.145 0.000 0.889 235 L HN 0.031 nan 8.230 nan 0.000 0.433 236 K N -0.842 119.684 120.400 0.211 0.000 2.026 236 K HA -0.227 4.094 4.320 0.000 0.000 0.208 236 K C 1.614 178.346 176.600 0.219 0.000 1.048 236 K CA 1.533 57.924 56.287 0.174 0.000 0.929 236 K CB -0.805 31.788 32.500 0.154 0.000 0.713 236 K HN 0.336 nan 8.250 nan 0.000 0.439 237 W N 1.178 122.579 121.300 0.168 0.000 2.338 237 W HA -0.143 4.517 4.660 0.000 0.000 0.304 237 W C 1.511 178.099 176.519 0.115 0.000 1.212 237 W CA 1.552 59.002 57.345 0.175 0.000 1.264 237 W CB -0.133 29.540 29.460 0.355 0.000 1.142 237 W HN -0.012 nan 8.180 nan 0.000 0.512 238 I N 0.322 121.119 120.570 0.379 0.000 2.252 238 I HA -0.297 3.873 4.170 0.000 0.000 0.245 238 I C 1.889 177.961 176.117 -0.076 0.000 1.102 238 I CA 1.806 63.203 61.300 0.162 0.000 1.385 238 I CB -0.628 37.536 38.000 0.274 0.000 1.064 238 I HN -0.117 nan 8.210 nan 0.000 0.414 239 D N 0.667 121.054 120.400 -0.021 0.000 2.117 239 D HA -0.134 4.506 4.640 0.000 0.000 0.197 239 D C 2.370 178.579 176.300 -0.151 0.000 0.987 239 D CA 1.124 55.081 54.000 -0.072 0.000 0.829 239 D CB -0.091 40.702 40.800 -0.011 0.000 0.961 239 D HN 0.182 nan 8.370 nan 0.000 0.460 240 R N 0.164 120.561 120.500 -0.172 0.000 2.092 240 R HA 0.003 4.343 4.340 0.000 0.000 0.231 240 R C 2.281 178.388 176.300 -0.322 0.000 1.119 240 R CA 1.051 57.021 56.100 -0.216 0.000 0.970 240 R CB -0.253 29.920 30.300 -0.212 0.000 0.864 240 R HN 0.069 nan 8.270 nan 0.000 0.440 241 S N 0.948 116.352 115.700 -0.493 0.000 2.399 241 S HA -0.065 4.405 4.470 0.000 0.000 0.231 241 S C 1.813 176.149 174.600 -0.440 0.000 1.022 241 S CA 1.158 59.036 58.200 -0.536 0.000 0.983 241 S CB -0.011 62.704 63.200 -0.809 0.000 0.803 241 S HN 0.265 nan 8.310 nan 0.000 0.480 242 M N 0.375 119.653 119.600 -0.537 0.000 2.558 242 M HA 0.077 4.557 4.480 0.000 0.000 0.255 242 M C 1.769 177.828 176.300 -0.402 0.000 1.113 242 M CA 0.837 55.582 55.300 -0.925 0.000 1.097 242 M CB -0.007 32.107 32.600 -0.810 0.000 1.426 242 M HN 0.135 nan 8.290 nan 0.000 0.488 243 K N -0.494 119.775 120.400 -0.219 0.000 2.202 243 K HA 0.048 4.368 4.320 0.000 0.000 0.201 243 K C 1.174 177.740 176.600 -0.058 0.000 1.051 243 K CA 0.927 57.157 56.287 -0.095 0.000 0.977 243 K CB 0.150 32.598 32.500 -0.086 0.000 0.792 243 K HN 0.363 nan 8.250 nan 0.000 0.469 244 T N 0.000 114.501 114.554 -0.089 0.000 3.816 244 T HA 0.000 4.350 4.350 0.000 0.000 0.228 244 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 244 T CB 0.000 68.810 68.868 -0.097 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658