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 621p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG HEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 T N 1.977 116.476 114.554 -0.091 0.000 2.916 2 T HA 0.275 4.628 4.350 0.004 0.000 0.303 2 T C -0.394 174.148 174.700 -0.262 0.000 1.025 2 T CA -0.147 61.817 62.100 -0.226 0.000 1.142 2 T CB 0.129 68.822 68.868 -0.292 0.000 0.947 2 T HN 0.497 nan 8.240 nan 0.000 0.544 3 E N 1.670 121.672 120.200 -0.330 0.000 2.221 3 E HA 0.391 4.743 4.350 0.004 0.000 0.268 3 E C -1.294 175.038 176.600 -0.448 0.000 0.933 3 E CA -0.799 55.466 56.400 -0.225 0.000 0.809 3 E CB 1.629 31.262 29.700 -0.113 0.000 1.190 3 E HN 0.564 nan 8.360 nan 0.000 0.406 4 Y N 0.623 120.917 120.300 -0.010 0.000 2.329 4 Y HA 0.202 4.753 4.550 0.002 0.000 0.328 4 Y C 0.046 175.933 175.900 -0.022 0.000 0.992 4 Y CA -0.779 57.311 58.100 -0.016 0.000 1.151 4 Y CB 1.621 40.077 38.460 -0.007 0.000 1.150 4 Y HN 0.105 nan 8.280 nan 0.000 0.450 5 K N 4.716 125.154 120.400 0.064 0.000 2.250 5 K HA 0.362 4.684 4.320 0.004 0.000 0.280 5 K C -1.433 175.135 176.600 -0.053 0.000 1.098 5 K CA -0.420 55.869 56.287 0.004 0.000 0.916 5 K CB 0.308 32.794 32.500 -0.025 0.000 1.209 5 K HN 0.536 nan 8.250 nan 0.000 0.461 6 L N 3.211 124.416 121.223 -0.030 0.000 2.325 6 L HA 0.452 4.794 4.340 0.004 0.000 0.278 6 L C -0.106 176.685 176.870 -0.133 0.000 1.023 6 L CA -0.882 53.898 54.840 -0.101 0.000 0.811 6 L CB 1.475 43.554 42.059 0.035 0.000 1.249 6 L HN 0.243 nan 8.230 nan 0.000 0.431 7 V N 2.368 122.132 119.914 -0.251 0.000 2.588 7 V HA 0.733 4.855 4.120 0.004 0.000 0.304 7 V C -0.785 175.292 176.094 -0.027 0.000 1.042 7 V CA -0.637 61.594 62.300 -0.114 0.000 0.877 7 V CB 2.120 33.924 31.823 -0.032 0.000 0.996 7 V HN 0.398 nan 8.190 nan 0.000 0.425 8 V N 6.129 126.040 119.914 -0.006 0.000 2.383 8 V HA 0.681 4.803 4.120 0.004 0.000 0.275 8 V C 0.192 176.292 176.094 0.010 0.000 1.036 8 V CA -0.283 62.016 62.300 -0.002 0.000 0.889 8 V CB 1.018 32.841 31.823 0.000 0.000 0.985 8 V HN 0.823 nan 8.190 nan 0.000 0.459 9 V N 3.123 123.037 119.914 -0.000 0.000 3.130 9 V HA 1.066 5.188 4.120 0.004 0.000 0.310 9 V C 0.306 176.229 176.094 -0.286 0.000 1.158 9 V CA 0.484 62.735 62.300 -0.081 0.000 1.029 9 V CB 2.323 34.200 31.823 0.090 0.000 1.057 9 V HN 1.308 nan 8.190 nan 0.000 0.436 10 G N 1.476 109.899 108.800 -0.627 0.000 2.369 10 G HA2 0.581 4.543 3.960 0.004 0.000 0.307 10 G HA3 0.581 4.543 3.960 0.004 0.000 0.307 10 G C -0.617 174.159 174.900 -0.206 0.000 1.327 10 G CA -0.070 44.698 45.100 -0.553 0.000 0.963 10 G HN 1.472 nan 8.290 nan 0.000 0.590 11 A N -0.592 122.251 122.820 0.038 0.000 2.406 11 A HA 0.689 5.012 4.320 0.004 0.000 0.243 11 A C 1.360 179.037 177.584 0.154 0.000 1.082 11 A CA 0.931 53.078 52.037 0.183 0.000 0.786 11 A CB -0.036 19.085 19.000 0.203 0.000 1.029 11 A HN 2.404 nan 8.150 nan 0.000 0.495 12 G N -0.810 108.106 108.800 0.192 0.000 2.305 12 G HA2 0.500 4.462 3.960 0.004 0.000 0.243 12 G HA3 0.500 4.462 3.960 0.004 0.000 0.243 12 G C 1.210 176.179 174.900 0.115 0.000 1.288 12 G CA 0.535 45.733 45.100 0.164 0.000 0.901 12 G HN 2.342 nan 8.290 nan 0.000 0.516 13 G N 0.167 109.006 108.800 0.066 0.000 2.162 13 G HA2 -0.235 3.727 3.960 0.004 0.000 0.260 13 G HA3 -0.235 3.727 3.960 0.004 0.000 0.260 13 G C 1.215 176.150 174.900 0.058 0.000 0.976 13 G CA 0.909 46.038 45.100 0.049 0.000 0.655 13 G HN 1.925 nan 8.290 nan 0.000 0.533 14 V N -2.559 117.391 119.914 0.061 0.000 2.970 14 V HA 0.490 4.612 4.120 0.004 0.000 0.260 14 V C 2.008 178.116 176.094 0.025 0.000 1.100 14 V CA 1.631 63.962 62.300 0.053 0.000 1.122 14 V CB -0.334 31.526 31.823 0.061 0.000 0.721 14 V HN 2.253 nan 8.190 nan 0.000 0.483 15 G N 1.047 109.863 108.800 0.025 0.000 2.141 15 G HA2 -0.206 3.756 3.960 0.004 0.000 0.164 15 G HA3 -0.206 3.756 3.960 0.004 0.000 0.164 15 G C 0.656 175.564 174.900 0.014 0.000 1.009 15 G CA 0.208 45.326 45.100 0.031 0.000 0.677 15 G HN 0.593 nan 8.290 nan 0.000 0.508 16 K N 0.205 120.608 120.400 0.005 0.000 2.147 16 K HA 0.040 4.362 4.320 0.004 0.000 0.205 16 K C 2.037 178.649 176.600 0.021 0.000 1.049 16 K CA 1.609 57.899 56.287 0.005 0.000 0.936 16 K CB -0.306 32.194 32.500 0.001 0.000 0.722 16 K HN 0.239 nan 8.250 nan 0.000 0.446 17 S N 1.229 116.935 115.700 0.010 0.000 2.414 17 S HA 0.057 4.530 4.470 0.004 0.000 0.227 17 S C 2.071 176.650 174.600 -0.036 0.000 1.022 17 S CA 0.818 59.013 58.200 -0.007 0.000 0.958 17 S CB -0.054 63.140 63.200 -0.009 0.000 0.797 17 S HN 0.529 nan 8.310 nan 0.000 0.493 18 A N 0.635 123.452 122.820 -0.005 0.000 2.167 18 A HA 0.139 4.461 4.320 0.004 0.000 0.214 18 A C 1.820 179.430 177.584 0.044 0.000 1.151 18 A CA 0.651 52.706 52.037 0.029 0.000 0.735 18 A CB -0.266 18.838 19.000 0.172 0.000 0.802 18 A HN 0.339 nan 8.150 nan 0.000 0.467 19 L N -0.796 120.453 121.223 0.043 0.000 2.049 19 L HA -0.019 4.323 4.340 0.004 0.000 0.203 19 L C 2.608 179.543 176.870 0.109 0.000 1.074 19 L CA 2.386 57.285 54.840 0.098 0.000 0.749 19 L CB -1.422 40.702 42.059 0.107 0.000 0.907 19 L HN 0.319 nan 8.230 nan 0.000 0.439 20 T N 0.042 114.629 114.554 0.054 0.000 2.777 20 T HA -0.097 4.255 4.350 0.004 0.000 0.266 20 T C 1.968 176.454 174.700 -0.356 0.000 1.040 20 T CA 0.995 63.018 62.100 -0.130 0.000 1.141 20 T CB -0.050 68.721 68.868 -0.161 0.000 0.868 20 T HN 0.048 nan 8.240 nan 0.000 0.444 21 I N 1.418 121.806 120.570 -0.303 0.000 2.226 21 I HA -0.107 4.065 4.170 0.004 0.000 0.245 21 I C 2.643 178.625 176.117 -0.226 0.000 1.100 21 I CA 1.179 62.300 61.300 -0.300 0.000 1.374 21 I CB -1.275 36.562 38.000 -0.271 0.000 1.057 21 I HN 0.230 nan 8.210 nan 0.000 0.413 22 Q N 0.399 120.104 119.800 -0.157 0.000 2.077 22 Q HA -0.208 4.134 4.340 0.004 0.000 0.206 22 Q C 2.358 178.265 176.000 -0.155 0.000 0.989 22 Q CA 1.366 57.102 55.803 -0.112 0.000 0.853 22 Q CB -0.576 28.124 28.738 -0.063 0.000 0.907 22 Q HN 0.424 nan 8.270 nan 0.000 0.418 23 L N 0.227 121.299 121.223 -0.252 0.000 1.994 23 L HA -0.168 4.174 4.340 0.004 0.000 0.208 23 L C 2.154 178.857 176.870 -0.278 0.000 1.071 23 L CA 1.461 56.079 54.840 -0.370 0.000 0.745 23 L CB -0.565 41.019 42.059 -0.793 0.000 0.892 23 L HN 0.232 nan 8.230 nan 0.000 0.431 24 I N -0.681 119.716 120.570 -0.288 0.000 2.500 24 I HA -0.185 3.988 4.170 0.004 0.000 0.252 24 I C 1.356 177.422 176.117 -0.085 0.000 1.142 24 I CA 1.144 62.326 61.300 -0.197 0.000 1.451 24 I CB -0.295 37.514 38.000 -0.319 0.000 1.093 24 I HN 0.459 nan 8.210 nan 0.000 0.430 25 Q N -0.590 119.173 119.800 -0.062 0.000 2.064 25 Q HA 0.171 4.513 4.340 0.004 0.000 0.213 25 Q C -0.062 176.009 176.000 0.118 0.000 0.779 25 Q CA -0.119 55.715 55.803 0.052 0.000 1.032 25 Q CB 0.592 29.412 28.738 0.138 0.000 1.203 25 Q HN 0.338 nan 8.270 nan 0.000 0.457 26 N N 1.857 120.576 118.700 0.031 0.000 2.678 26 N HA -0.239 4.503 4.740 0.004 0.000 0.268 26 N C -1.370 174.240 175.510 0.167 0.000 1.010 26 N CA 0.959 54.039 53.050 0.050 0.000 0.784 26 N CB -0.836 37.669 38.487 0.030 0.000 0.905 26 N HN 0.591 nan 8.380 nan 0.000 0.552 27 H N -1.530 117.548 119.070 0.014 0.000 3.081 27 H HA 0.364 4.923 4.556 0.004 0.000 0.322 27 H C -1.622 173.783 175.328 0.128 0.000 1.266 27 H CA -0.956 55.127 56.048 0.058 0.000 1.279 27 H CB 0.001 29.783 29.762 0.033 0.000 1.954 27 H HN 0.005 nan 8.280 nan 0.000 0.530 28 F N 3.374 123.270 119.950 -0.090 0.000 2.438 28 F HA 0.445 4.974 4.527 0.004 0.000 0.356 28 F C -0.688 175.049 175.800 -0.105 0.000 1.099 28 F CA -0.623 57.301 58.000 -0.125 0.000 1.185 28 F CB 0.817 39.792 39.000 -0.042 0.000 1.115 28 F HN 0.493 nan 8.300 nan 0.000 0.526 29 V N 6.724 126.281 119.914 -0.594 0.000 2.348 29 V HA 0.132 4.254 4.120 0.004 0.000 0.270 29 V C -0.044 175.486 176.094 -0.941 0.000 1.037 29 V CA -0.379 61.587 62.300 -0.556 0.000 0.872 29 V CB 0.997 32.622 31.823 -0.330 0.000 1.002 29 V HN 0.573 nan 8.190 nan 0.000 0.464 30 D N 3.540 123.524 120.400 -0.692 0.000 2.894 30 D HA 0.221 4.864 4.640 0.004 0.000 0.248 30 D C 0.367 176.545 176.300 -0.203 0.000 1.291 30 D CA -0.010 53.687 54.000 -0.504 0.000 0.840 30 D CB 0.454 41.069 40.800 -0.308 0.000 1.044 30 D HN 0.596 nan 8.370 nan 0.000 0.484 31 E N -0.300 119.797 120.200 -0.172 0.000 2.248 31 E HA 0.176 4.528 4.350 0.004 0.000 0.272 31 E C -0.971 175.628 176.600 -0.002 0.000 1.008 31 E CA -0.740 55.628 56.400 -0.054 0.000 0.856 31 E CB 1.070 30.741 29.700 -0.048 0.000 1.120 31 E HN 0.072 nan 8.360 nan 0.000 0.397 32 Y N 2.690 122.968 120.300 -0.037 0.000 2.452 32 Y HA 0.303 4.856 4.550 0.004 0.000 0.348 32 Y C -0.816 175.076 175.900 -0.013 0.000 0.985 32 Y CA -0.077 58.014 58.100 -0.016 0.000 1.214 32 Y CB 0.596 39.054 38.460 -0.004 0.000 1.136 32 Y HN 0.330 nan 8.280 nan 0.000 0.523 33 D N 7.592 127.804 120.400 -0.313 0.000 2.823 33 D HA 0.300 4.942 4.640 0.004 0.000 0.255 33 D C -2.860 173.309 176.300 -0.218 0.000 1.257 33 D CA -1.272 52.616 54.000 -0.186 0.000 0.803 33 D CB 0.631 41.387 40.800 -0.072 0.000 1.384 33 D HN 0.338 nan 8.370 nan 0.000 0.541 34 P HA 0.221 nan 4.420 nan 0.000 0.268 34 P C -0.479 176.754 177.300 -0.112 0.000 1.205 34 P CA -0.062 62.911 63.100 -0.210 0.000 0.771 34 P CB 0.862 32.437 31.700 -0.209 0.000 0.858 35 T N 2.476 116.981 114.554 -0.082 0.000 2.829 35 T HA 0.340 4.693 4.350 0.004 0.000 0.282 35 T C 1.353 176.011 174.700 -0.070 0.000 0.990 35 T CA -0.310 61.761 62.100 -0.048 0.000 1.028 35 T CB 0.911 69.775 68.868 -0.007 0.000 0.951 35 T HN 0.226 nan 8.240 nan 0.000 0.460 36 I N 0.934 121.455 120.570 -0.081 0.000 2.681 36 I HA 0.282 4.454 4.170 0.004 0.000 0.247 36 I C 0.863 176.936 176.117 -0.073 0.000 1.091 36 I CA 0.472 61.685 61.300 -0.144 0.000 1.442 36 I CB 0.377 38.300 38.000 -0.129 0.000 1.219 36 I HN 0.540 nan 8.210 nan 0.000 0.451 37 E N 0.356 120.541 120.200 -0.024 0.000 2.451 37 E HA 0.212 4.565 4.350 0.004 0.000 0.295 37 E C -1.809 174.779 176.600 -0.021 0.000 0.966 37 E CA -0.426 55.980 56.400 0.010 0.000 0.808 37 E CB 2.070 31.795 29.700 0.042 0.000 1.242 37 E HN 0.051 nan 8.360 nan 0.000 0.412 38 D N 1.277 121.666 120.400 -0.018 0.000 2.780 38 D HA 0.301 4.943 4.640 0.004 0.000 0.242 38 D C -1.236 174.975 176.300 -0.148 0.000 1.135 38 D CA -0.399 53.539 54.000 -0.103 0.000 0.859 38 D CB 2.365 43.153 40.800 -0.020 0.000 1.530 38 D HN 0.150 nan 8.370 nan 0.000 0.493 39 S N 1.717 117.212 115.700 -0.341 0.000 2.519 39 S HA 0.546 5.019 4.470 0.004 0.000 0.309 39 S C -1.586 172.749 174.600 -0.443 0.000 1.100 39 S CA -0.574 57.484 58.200 -0.238 0.000 1.059 39 S CB 0.310 63.433 63.200 -0.129 0.000 1.008 39 S HN 0.259 nan 8.310 nan 0.000 0.478 40 Y N 3.077 123.373 120.300 -0.006 0.000 2.350 40 Y HA 0.549 5.100 4.550 0.003 0.000 0.338 40 Y C 0.457 176.352 175.900 -0.007 0.000 0.961 40 Y CA -0.882 57.212 58.100 -0.010 0.000 1.100 40 Y CB 1.446 39.894 38.460 -0.020 0.000 1.179 40 Y HN 0.444 nan 8.280 nan 0.000 0.454 41 R N 2.823 123.393 120.500 0.116 0.000 2.387 41 R HA 0.576 4.918 4.340 0.004 0.000 0.314 41 R C -1.025 175.315 176.300 0.067 0.000 0.958 41 R CA -0.996 55.146 56.100 0.070 0.000 0.846 41 R CB 1.946 32.265 30.300 0.032 0.000 1.147 41 R HN 0.544 nan 8.270 nan 0.000 0.447 42 K N 2.428 122.859 120.400 0.053 0.000 2.581 42 K HA 0.147 4.469 4.320 0.004 0.000 0.249 42 K C -0.981 175.637 176.600 0.029 0.000 0.966 42 K CA -0.530 55.779 56.287 0.036 0.000 0.811 42 K CB 1.811 34.322 32.500 0.018 0.000 1.223 42 K HN 0.503 nan 8.250 nan 0.000 0.438 43 Q N 2.130 121.943 119.800 0.023 0.000 2.311 43 Q HA 0.217 4.559 4.340 0.004 0.000 0.272 43 Q C -0.629 175.379 176.000 0.014 0.000 1.012 43 Q CA -0.027 55.787 55.803 0.019 0.000 0.891 43 Q CB 1.598 30.343 28.738 0.013 0.000 1.201 43 Q HN 0.336 nan 8.270 nan 0.000 0.391 44 V N 2.679 122.600 119.914 0.012 0.000 3.182 44 V HA 0.561 4.683 4.120 0.004 0.000 0.308 44 V C -1.522 174.560 176.094 -0.021 0.000 1.240 44 V CA -0.763 61.535 62.300 -0.003 0.000 1.063 44 V CB 2.951 34.771 31.823 -0.005 0.000 1.076 44 V HN 0.484 nan 8.190 nan 0.000 0.446 45 V N 3.715 123.601 119.914 -0.046 0.000 2.483 45 V HA 0.582 4.704 4.120 0.004 0.000 0.297 45 V C -0.655 175.349 176.094 -0.149 0.000 1.027 45 V CA -0.335 61.926 62.300 -0.065 0.000 0.855 45 V CB 1.530 33.332 31.823 -0.036 0.000 0.995 45 V HN 0.600 nan 8.190 nan 0.000 0.424 46 I N 3.703 124.153 120.570 -0.201 0.000 2.411 46 I HA 0.441 4.613 4.170 0.004 0.000 0.284 46 I C -0.414 175.588 176.117 -0.191 0.000 1.012 46 I CA -0.472 60.623 61.300 -0.342 0.000 1.119 46 I CB 1.616 39.309 38.000 -0.512 0.000 1.261 46 I HN 0.628 nan 8.210 nan 0.000 0.448 47 D N 5.403 125.721 120.400 -0.137 0.000 2.699 47 D HA -0.188 4.454 4.640 0.004 0.000 0.239 47 D C 1.158 177.432 176.300 -0.044 0.000 1.136 47 D CA 1.552 55.510 54.000 -0.070 0.000 0.668 47 D CB -0.956 39.806 40.800 -0.063 0.000 1.060 47 D HN 1.146 nan 8.370 nan 0.000 0.429 48 G N -0.168 108.608 108.800 -0.041 0.000 2.267 48 G HA2 -0.350 3.613 3.960 0.004 0.000 0.257 48 G HA3 -0.350 3.613 3.960 0.004 0.000 0.257 48 G C 0.137 175.027 174.900 -0.017 0.000 0.998 48 G CA 0.793 45.880 45.100 -0.022 0.000 0.620 48 G HN 0.726 nan 8.290 nan 0.000 0.529 49 E N 0.857 121.045 120.200 -0.019 0.000 2.216 49 E HA 0.584 4.936 4.350 0.004 0.000 0.279 49 E C 0.149 176.751 176.600 0.004 0.000 0.997 49 E CA -0.173 56.228 56.400 0.002 0.000 0.817 49 E CB 1.339 31.056 29.700 0.028 0.000 1.096 49 E HN 0.423 nan 8.360 nan 0.000 0.393 50 T N 1.315 115.876 114.554 0.012 0.000 2.882 50 T HA 0.544 4.896 4.350 0.004 0.000 0.287 50 T C 0.007 174.731 174.700 0.039 0.000 0.992 50 T CA -0.461 61.647 62.100 0.014 0.000 1.076 50 T CB 0.162 69.034 68.868 0.006 0.000 0.961 50 T HN 0.814 nan 8.240 nan 0.000 0.490 51 C N 3.548 122.878 119.300 0.051 0.000 3.285 51 C HA 0.771 5.234 4.460 0.004 0.000 0.325 51 C C -0.809 174.230 174.990 0.082 0.000 1.304 51 C CA -1.421 57.654 59.018 0.094 0.000 1.319 51 C CB 0.211 28.108 27.740 0.261 0.000 1.640 51 C HN 1.177 nan 8.230 nan 0.000 0.477 52 L N 1.761 123.028 121.223 0.073 0.000 2.282 52 L HA 0.723 5.065 4.340 0.004 0.000 0.288 52 L C -1.101 175.831 176.870 0.104 0.000 1.033 52 L CA -0.466 54.410 54.840 0.061 0.000 0.807 52 L CB 0.895 42.970 42.059 0.028 0.000 1.209 52 L HN 0.689 nan 8.230 nan 0.000 0.423 53 L N 4.671 125.953 121.223 0.098 0.000 2.278 53 L HA 0.336 4.678 4.340 0.004 0.000 0.287 53 L C -0.422 176.504 176.870 0.094 0.000 1.072 53 L CA 0.121 55.032 54.840 0.118 0.000 0.819 53 L CB 0.665 42.773 42.059 0.082 0.000 1.176 53 L HN 0.597 nan 8.230 nan 0.000 0.435 54 D N 4.456 124.914 120.400 0.096 0.000 2.477 54 D HA 0.368 5.011 4.640 0.004 0.000 0.239 54 D C -0.461 175.887 176.300 0.080 0.000 1.102 54 D CA -0.221 53.822 54.000 0.073 0.000 0.901 54 D CB 0.275 41.100 40.800 0.041 0.000 1.026 54 D HN 0.323 nan 8.370 nan 0.000 0.515 55 I N 3.136 123.775 120.570 0.115 0.000 2.353 55 I HA 0.306 4.478 4.170 0.004 0.000 0.293 55 I C -0.342 175.851 176.117 0.127 0.000 0.992 55 I CA -1.147 60.236 61.300 0.137 0.000 1.268 55 I CB 1.637 39.755 38.000 0.196 0.000 1.387 55 I HN 0.283 nan 8.210 nan 0.000 0.478 56 L N 6.269 127.528 121.223 0.059 0.000 2.298 56 L HA 0.447 4.789 4.340 0.004 0.000 0.284 56 L C -0.643 176.230 176.870 0.004 0.000 1.013 56 L CA -0.151 54.694 54.840 0.008 0.000 0.824 56 L CB 1.143 43.154 42.059 -0.081 0.000 1.221 56 L HN 0.458 nan 8.230 nan 0.000 0.418 57 D N 3.145 123.586 120.400 0.069 0.000 2.280 57 D HA 0.323 4.965 4.640 0.004 0.000 0.243 57 D C -0.468 175.842 176.300 0.017 0.000 1.129 57 D CA 0.102 54.152 54.000 0.084 0.000 0.848 57 D CB 1.221 42.152 40.800 0.219 0.000 1.107 57 D HN 0.671 nan 8.370 nan 0.000 0.471 58 T N -0.080 114.472 114.554 -0.003 0.000 2.942 58 T HA 0.757 5.109 4.350 0.004 0.000 0.289 58 T C 0.047 174.838 174.700 0.151 0.000 1.044 58 T CA -0.979 61.151 62.100 0.050 0.000 1.023 58 T CB 1.574 70.399 68.868 -0.072 0.000 1.123 58 T HN 0.294 nan 8.240 nan 0.000 0.512 59 A N 0.822 123.818 122.820 0.293 0.000 2.425 59 A HA 0.611 4.933 4.320 0.004 0.000 0.249 59 A C 1.487 179.241 177.584 0.283 0.000 1.084 59 A CA -0.069 52.091 52.037 0.206 0.000 0.781 59 A CB -0.258 18.778 19.000 0.061 0.000 1.019 59 A HN 1.186 nan 8.150 nan 0.000 0.490 60 G N 0.829 109.745 108.800 0.193 0.000 2.524 60 G HA2 -0.135 3.827 3.960 0.004 0.000 0.215 60 G HA3 -0.135 3.827 3.960 0.004 0.000 0.215 60 G C 1.184 176.298 174.900 0.357 0.000 1.239 60 G CA 1.745 46.996 45.100 0.252 0.000 0.798 60 G HN 1.103 nan 8.290 nan 0.000 0.557 61 H N -2.229 116.957 119.070 0.192 0.000 2.348 61 H HA 0.372 4.930 4.556 0.003 0.000 0.306 61 H C 1.118 176.557 175.328 0.184 0.000 1.034 61 H CA 0.493 56.652 56.048 0.185 0.000 1.395 61 H CB -0.248 29.590 29.762 0.126 0.000 1.495 61 H HN 0.239 nan 8.280 nan 0.000 0.616 62 E N 0.436 120.536 120.200 -0.166 0.000 7.265 62 E HA -0.292 4.061 4.350 0.004 0.000 0.164 62 E C 1.068 177.681 176.600 0.023 0.000 1.481 62 E CA 1.140 57.443 56.400 -0.162 0.000 2.570 62 E CB -0.479 29.070 29.700 -0.252 0.000 1.722 62 E HN 0.764 nan 8.360 nan 0.000 0.432 63 E N -0.547 119.637 120.200 -0.027 0.000 2.070 63 E HA -0.197 4.155 4.350 0.004 0.000 0.197 63 E C 0.297 176.996 176.600 0.165 0.000 1.004 63 E CA 0.931 57.362 56.400 0.052 0.000 0.805 63 E CB -0.260 29.451 29.700 0.018 0.000 0.744 63 E HN 0.357 nan 8.360 nan 0.000 0.451 64 Y N 1.853 122.185 120.300 0.054 0.000 2.299 64 Y HA -0.230 4.323 4.550 0.005 0.000 0.436 64 Y C 1.115 177.035 175.900 0.033 0.000 1.210 64 Y CA 0.522 58.661 58.100 0.065 0.000 1.714 64 Y CB -1.363 37.168 38.460 0.118 0.000 1.202 64 Y HN 0.050 nan 8.280 nan 0.000 0.406 65 S N 0.607 116.396 115.700 0.148 0.000 4.150 65 S HA 0.593 5.065 4.470 0.004 0.000 0.193 65 S C 1.762 176.331 174.600 -0.050 0.000 1.010 65 S CA -0.165 58.052 58.200 0.028 0.000 1.650 65 S CB -0.086 63.138 63.200 0.040 0.000 0.823 65 S HN 0.373 nan 8.310 nan 0.000 0.794 66 A N 0.614 123.405 122.820 -0.049 0.000 2.259 66 A HA 0.197 4.519 4.320 0.004 0.000 0.212 66 A C 1.916 179.447 177.584 -0.088 0.000 1.178 66 A CA 0.754 52.741 52.037 -0.084 0.000 0.734 66 A CB -1.188 17.778 19.000 -0.057 0.000 0.774 66 A HN 0.622 nan 8.150 nan 0.000 0.481 67 M N -1.008 118.574 119.600 -0.030 0.000 2.700 67 M HA -0.074 4.408 4.480 0.004 0.000 0.249 67 M C 1.839 178.009 176.300 -0.216 0.000 1.082 67 M CA 0.772 56.077 55.300 0.008 0.000 1.077 67 M CB -0.111 32.623 32.600 0.223 0.000 1.477 67 M HN 0.404 nan 8.290 nan 0.000 0.529 68 R N -0.474 119.757 120.500 -0.449 0.000 2.210 68 R HA -0.042 4.300 4.340 0.004 0.000 0.203 68 R C 1.246 177.092 176.300 -0.756 0.000 1.010 68 R CA 0.605 56.151 56.100 -0.922 0.000 1.008 68 R CB -0.119 29.712 30.300 -0.781 0.000 0.923 68 R HN 0.259 nan 8.270 nan 0.000 0.469 69 D N 1.145 121.313 120.400 -0.386 0.000 2.149 69 D HA -0.246 4.396 4.640 0.004 0.000 0.194 69 D C 1.787 177.970 176.300 -0.195 0.000 1.001 69 D CA 1.366 55.213 54.000 -0.255 0.000 0.849 69 D CB -0.028 40.681 40.800 -0.152 0.000 0.939 69 D HN 0.234 nan 8.370 nan 0.000 0.449 70 Q N -1.057 118.647 119.800 -0.161 0.000 2.079 70 Q HA -0.190 4.152 4.340 0.004 0.000 0.200 70 Q C 2.068 178.090 176.000 0.036 0.000 0.974 70 Q CA 1.264 57.042 55.803 -0.041 0.000 0.840 70 Q CB -0.035 28.712 28.738 0.015 0.000 0.898 70 Q HN 0.593 nan 8.270 nan 0.000 0.430 71 Y N -2.363 117.950 120.300 0.021 0.000 2.397 71 Y HA 0.180 4.732 4.550 0.003 0.000 0.292 71 Y C 1.704 177.691 175.900 0.145 0.000 1.115 71 Y CA 0.327 58.467 58.100 0.066 0.000 1.208 71 Y CB -0.561 37.935 38.460 0.061 0.000 1.046 71 Y HN -0.038 nan 8.280 nan 0.000 0.552 72 M N 0.464 120.156 119.600 0.152 0.000 2.446 72 M HA -0.062 4.420 4.480 0.004 0.000 0.263 72 M C 2.184 178.622 176.300 0.229 0.000 1.066 72 M CA 1.424 56.904 55.300 0.300 0.000 1.087 72 M CB -0.264 32.263 32.600 -0.121 0.000 1.406 72 M HN 0.236 nan 8.290 nan 0.000 0.459 73 R N 0.286 120.851 120.500 0.107 0.000 2.119 73 R HA -0.089 4.253 4.340 0.004 0.000 0.222 73 R C 2.319 178.684 176.300 0.109 0.000 1.088 73 R CA 1.847 57.996 56.100 0.083 0.000 0.984 73 R CB -0.040 30.279 30.300 0.032 0.000 0.884 73 R HN 0.470 nan 8.270 nan 0.000 0.447 74 T N -3.052 111.578 114.554 0.127 0.000 3.051 74 T HA 0.166 4.518 4.350 0.004 0.000 0.255 74 T C 0.987 175.727 174.700 0.066 0.000 1.085 74 T CA 0.247 62.401 62.100 0.090 0.000 1.109 74 T CB 0.217 69.135 68.868 0.083 0.000 0.921 74 T HN 0.187 nan 8.240 nan 0.000 0.488 75 G N 0.613 109.471 108.800 0.096 0.000 2.442 75 G HA2 0.377 4.340 3.960 0.004 0.000 0.249 75 G HA3 0.377 4.340 3.960 0.004 0.000 0.249 75 G C 0.281 175.127 174.900 -0.090 0.000 1.263 75 G CA -0.474 44.583 45.100 -0.073 0.000 0.846 75 G HN 0.462 nan 8.290 nan 0.000 0.555 76 E N 1.191 121.278 120.200 -0.188 0.000 2.201 76 E HA 0.144 4.496 4.350 0.004 0.000 0.193 76 E C 1.274 177.771 176.600 -0.172 0.000 0.957 76 E CA 0.421 56.761 56.400 -0.100 0.000 0.858 76 E CB 0.655 30.331 29.700 -0.040 0.000 0.816 76 E HN 0.515 nan 8.360 nan 0.000 0.475 77 G N 0.443 109.013 108.800 -0.383 0.000 2.519 77 G HA2 0.561 4.523 3.960 0.004 0.000 0.307 77 G HA3 0.561 4.523 3.960 0.004 0.000 0.307 77 G C -1.390 173.036 174.900 -0.789 0.000 1.266 77 G CA -0.594 44.304 45.100 -0.337 0.000 0.970 77 G HN -0.067 nan 8.290 nan 0.000 0.481 78 F N 0.062 120.017 119.950 0.009 0.000 2.529 78 F HA 0.462 4.990 4.527 0.002 0.000 0.320 78 F C 0.134 175.918 175.800 -0.028 0.000 1.118 78 F CA -0.760 57.243 58.000 0.005 0.000 0.915 78 F CB 2.445 41.456 39.000 0.020 0.000 1.161 78 F HN 0.064 nan 8.300 nan 0.000 0.445 79 L N 3.523 124.768 121.223 0.036 0.000 2.268 79 L HA 0.314 4.656 4.340 0.004 0.000 0.289 79 L C -0.844 176.041 176.870 0.026 0.000 1.064 79 L CA -0.439 54.376 54.840 -0.042 0.000 0.824 79 L CB 0.557 42.488 42.059 -0.213 0.000 1.202 79 L HN 0.703 nan 8.230 nan 0.000 0.433 80 C N 4.560 123.907 119.300 0.077 0.000 2.192 80 C HA 0.333 4.795 4.460 0.004 0.000 0.337 80 C C 0.636 175.701 174.990 0.125 0.000 1.103 80 C CA -0.920 58.148 59.018 0.083 0.000 1.581 80 C CB -0.625 27.202 27.740 0.145 0.000 2.070 80 C HN 0.425 nan 8.230 nan 0.000 0.485 81 V N 4.715 124.653 119.914 0.040 0.000 2.539 81 V HA 0.718 4.841 4.120 0.004 0.000 0.292 81 V C -0.095 176.105 176.094 0.176 0.000 1.045 81 V CA -0.388 61.939 62.300 0.045 0.000 0.945 81 V CB 0.934 32.724 31.823 -0.055 0.000 0.993 81 V HN 0.738 nan 8.190 nan 0.000 0.464 82 F N 1.301 121.305 119.950 0.091 0.000 2.675 82 F HA 0.996 5.525 4.527 0.003 0.000 0.324 82 F C -0.208 175.657 175.800 0.108 0.000 1.106 82 F CA -1.527 56.550 58.000 0.128 0.000 0.970 82 F CB 1.403 40.545 39.000 0.236 0.000 1.385 82 F HN 0.631 nan 8.300 nan 0.000 0.489 83 A N 1.071 123.995 122.820 0.173 0.000 2.337 83 A HA 0.645 4.967 4.320 0.004 0.000 0.329 83 A C 0.148 177.812 177.584 0.134 0.000 1.146 83 A CA -0.566 51.483 52.037 0.020 0.000 0.800 83 A CB 0.637 19.683 19.000 0.077 0.000 1.220 83 A HN 1.068 nan 8.150 nan 0.000 0.472 84 I N 0.152 120.736 120.570 0.023 0.000 3.550 84 I HA 0.055 4.227 4.170 0.004 0.000 0.295 84 I C 0.691 176.860 176.117 0.087 0.000 1.291 84 I CA 0.641 62.009 61.300 0.113 0.000 1.298 84 I CB -0.883 37.147 38.000 0.048 0.000 1.026 84 I HN 0.498 nan 8.210 nan 0.000 0.491 85 N N 0.855 119.605 118.700 0.085 0.000 2.235 85 N HA 0.090 4.832 4.740 0.004 0.000 0.231 85 N C -0.523 175.040 175.510 0.089 0.000 1.177 85 N CA -0.249 52.842 53.050 0.069 0.000 0.874 85 N CB -0.512 38.004 38.487 0.049 0.000 1.097 85 N HN 0.596 nan 8.380 nan 0.000 0.518 86 N N -0.158 118.622 118.700 0.132 0.000 2.664 86 N HA 0.169 4.911 4.740 0.004 0.000 0.257 86 N C -0.275 175.337 175.510 0.170 0.000 1.108 86 N CA -0.099 53.035 53.050 0.140 0.000 0.822 86 N CB 0.922 39.503 38.487 0.157 0.000 1.199 86 N HN -0.134 nan 8.380 nan 0.000 0.529 87 T N 1.878 116.510 114.554 0.129 0.000 2.788 87 T HA -0.180 4.172 4.350 0.004 0.000 0.268 87 T C 1.814 176.617 174.700 0.172 0.000 1.044 87 T CA 1.316 63.503 62.100 0.144 0.000 1.139 87 T CB -0.004 68.919 68.868 0.092 0.000 0.867 87 T HN 0.632 nan 8.240 nan 0.000 0.454 88 K N 1.662 122.140 120.400 0.131 0.000 2.211 88 K HA -0.028 4.295 4.320 0.004 0.000 0.203 88 K C 2.358 179.043 176.600 0.142 0.000 1.050 88 K CA 1.582 57.938 56.287 0.113 0.000 0.945 88 K CB -0.315 32.236 32.500 0.085 0.000 0.732 88 K HN 0.382 nan 8.250 nan 0.000 0.451 89 S N 0.204 116.020 115.700 0.192 0.000 2.453 89 S HA -0.114 4.358 4.470 0.004 0.000 0.231 89 S C 1.758 176.515 174.600 0.261 0.000 1.005 89 S CA 0.194 58.534 58.200 0.233 0.000 0.949 89 S CB -0.528 62.832 63.200 0.266 0.000 0.774 89 S HN 0.443 nan 8.310 nan 0.000 0.510 90 F N 2.447 122.415 119.950 0.029 0.000 2.234 90 F HA 0.228 4.757 4.527 0.003 0.000 0.296 90 F C 2.121 177.824 175.800 -0.162 0.000 1.089 90 F CA 1.166 59.000 58.000 -0.277 0.000 1.343 90 F CB -0.370 38.400 39.000 -0.385 0.000 1.040 90 F HN 0.223 nan 8.300 nan 0.000 0.498 91 E N -0.338 119.778 120.200 -0.140 0.000 2.158 91 E HA -0.146 4.206 4.350 0.004 0.000 0.191 91 E C 1.363 177.924 176.600 -0.065 0.000 0.982 91 E CA 0.960 57.249 56.400 -0.185 0.000 0.823 91 E CB -0.144 29.524 29.700 -0.053 0.000 0.766 91 E HN 0.338 nan 8.360 nan 0.000 0.468 92 D N 0.717 121.143 120.400 0.044 0.000 2.378 92 D HA -0.096 4.546 4.640 0.004 0.000 0.222 92 D C 1.535 177.966 176.300 0.219 0.000 0.980 92 D CA 0.420 54.500 54.000 0.133 0.000 0.907 92 D CB 0.068 40.998 40.800 0.216 0.000 0.899 92 D HN 0.163 nan 8.370 nan 0.000 0.527 93 I N 0.133 120.780 120.570 0.128 0.000 2.394 93 I HA -0.213 3.959 4.170 0.004 0.000 0.251 93 I C 2.036 178.279 176.117 0.210 0.000 1.136 93 I CA 1.037 62.450 61.300 0.188 0.000 1.425 93 I CB -0.792 37.240 38.000 0.053 0.000 1.079 93 I HN 0.085 nan 8.210 nan 0.000 0.425 94 H N 1.131 120.217 119.070 0.028 0.000 2.456 94 H HA -0.125 4.432 4.556 0.002 0.000 0.296 94 H C 2.115 177.419 175.328 -0.040 0.000 1.079 94 H CA 1.257 57.309 56.048 0.008 0.000 1.322 94 H CB 0.268 30.026 29.762 -0.007 0.000 1.388 94 H HN 0.178 nan 8.280 nan 0.000 0.538 95 Q N -0.619 119.184 119.800 0.004 0.000 2.084 95 Q HA -0.151 4.191 4.340 0.004 0.000 0.202 95 Q C 1.926 177.762 176.000 -0.273 0.000 0.978 95 Q CA 1.534 57.232 55.803 -0.175 0.000 0.844 95 Q CB -0.545 28.025 28.738 -0.280 0.000 0.898 95 Q HN 0.624 nan 8.270 nan 0.000 0.426 96 Y N 0.045 120.285 120.300 -0.100 0.000 2.206 96 Y HA -0.003 4.549 4.550 0.002 0.000 0.292 96 Y C 2.531 178.294 175.900 -0.229 0.000 1.123 96 Y CA 0.874 58.897 58.100 -0.128 0.000 1.142 96 Y CB -0.185 38.246 38.460 -0.048 0.000 1.006 96 Y HN 0.030 nan 8.280 nan 0.000 0.518 97 R N 0.729 121.165 120.500 -0.107 0.000 2.103 97 R HA -0.199 4.143 4.340 0.004 0.000 0.242 97 R C 1.727 177.808 176.300 -0.365 0.000 1.142 97 R CA 1.876 57.785 56.100 -0.318 0.000 0.960 97 R CB -0.058 29.901 30.300 -0.569 0.000 0.858 97 R HN 0.333 nan 8.270 nan 0.000 0.439 98 E N 0.067 120.032 120.200 -0.391 0.000 2.107 98 E HA -0.189 4.163 4.350 0.004 0.000 0.191 98 E C 1.839 178.284 176.600 -0.259 0.000 0.982 98 E CA 0.831 57.022 56.400 -0.349 0.000 0.809 98 E CB -0.107 29.364 29.700 -0.383 0.000 0.756 98 E HN 0.491 nan 8.360 nan 0.000 0.459 99 Q N 0.388 120.034 119.800 -0.257 0.000 2.123 99 Q HA -0.041 4.301 4.340 0.004 0.000 0.199 99 Q C 2.269 178.118 176.000 -0.251 0.000 0.966 99 Q CA 0.657 56.319 55.803 -0.235 0.000 0.845 99 Q CB 0.072 28.658 28.738 -0.253 0.000 0.907 99 Q HN 0.221 nan 8.270 nan 0.000 0.439 100 I N 0.585 120.973 120.570 -0.303 0.000 2.226 100 I HA -0.293 3.880 4.170 0.004 0.000 0.245 100 I C 2.153 178.100 176.117 -0.283 0.000 1.100 100 I CA 1.255 62.316 61.300 -0.398 0.000 1.374 100 I CB -0.166 37.467 38.000 -0.612 0.000 1.057 100 I HN 0.158 nan 8.210 nan 0.000 0.413 101 K N 0.215 120.471 120.400 -0.240 0.000 2.057 101 K HA -0.191 4.132 4.320 0.004 0.000 0.207 101 K C 2.342 178.864 176.600 -0.130 0.000 1.049 101 K CA 1.064 57.252 56.287 -0.165 0.000 0.931 101 K CB -0.208 32.195 32.500 -0.162 0.000 0.714 101 K HN 0.145 nan 8.250 nan 0.000 0.440 102 R N 1.226 121.640 120.500 -0.144 0.000 2.082 102 R HA -0.134 4.208 4.340 0.004 0.000 0.234 102 R C 2.278 178.516 176.300 -0.103 0.000 1.136 102 R CA 2.143 58.174 56.100 -0.115 0.000 0.935 102 R CB -0.661 29.564 30.300 -0.126 0.000 0.842 102 R HN 0.260 nan 8.270 nan 0.000 0.430 103 V N -0.437 119.404 119.914 -0.123 0.000 2.913 103 V HA -0.051 4.072 4.120 0.004 0.000 0.260 103 V C 1.454 177.508 176.094 -0.066 0.000 1.098 103 V CA 1.572 63.813 62.300 -0.099 0.000 1.121 103 V CB -0.337 31.414 31.823 -0.120 0.000 0.714 103 V HN 0.199 nan 8.190 nan 0.000 0.487 104 K N -0.633 119.726 120.400 -0.069 0.000 2.358 104 K HA 0.130 4.453 4.320 0.004 0.000 0.197 104 K C 0.141 176.732 176.600 -0.015 0.000 1.025 104 K CA 0.490 56.759 56.287 -0.029 0.000 1.104 104 K CB 0.176 32.660 32.500 -0.027 0.000 0.855 104 K HN 0.451 nan 8.250 nan 0.000 0.531 105 D N 1.156 121.538 120.400 -0.030 0.000 2.751 105 D HA -0.142 4.500 4.640 0.004 0.000 0.233 105 D C -0.605 175.692 176.300 -0.004 0.000 1.149 105 D CA 1.022 55.011 54.000 -0.018 0.000 0.682 105 D CB -1.195 39.601 40.800 -0.006 0.000 1.068 105 D HN 0.055 nan 8.370 nan 0.000 0.429 106 S N -1.360 114.334 115.700 -0.011 0.000 2.588 106 S HA 0.411 4.883 4.470 0.004 0.000 0.275 106 S C 0.107 174.704 174.600 -0.005 0.000 1.130 106 S CA -0.688 57.520 58.200 0.015 0.000 0.855 106 S CB 1.890 65.122 63.200 0.054 0.000 1.116 106 S HN -0.068 nan 8.310 nan 0.000 0.472 107 D N 0.470 120.881 120.400 0.018 0.000 2.431 107 D HA 0.150 4.793 4.640 0.004 0.000 0.227 107 D C -0.411 175.912 176.300 0.038 0.000 1.030 107 D CA 0.361 54.366 54.000 0.009 0.000 0.897 107 D CB 0.327 41.135 40.800 0.013 0.000 1.058 107 D HN 0.467 nan 8.370 nan 0.000 0.500 108 D N 1.321 121.776 120.400 0.091 0.000 2.392 108 D HA 0.217 4.859 4.640 0.004 0.000 0.228 108 D C -1.132 175.294 176.300 0.211 0.000 1.074 108 D CA -0.291 53.801 54.000 0.153 0.000 0.838 108 D CB 1.547 42.452 40.800 0.174 0.000 1.067 108 D HN -0.216 nan 8.370 nan 0.000 0.511 109 V N 4.794 124.770 119.914 0.103 0.000 2.525 109 V HA 0.465 4.588 4.120 0.004 0.000 0.299 109 V C -2.703 173.433 176.094 0.069 0.000 1.034 109 V CA -2.130 60.188 62.300 0.031 0.000 0.863 109 V CB 2.172 34.013 31.823 0.029 0.000 0.999 109 V HN 0.340 nan 8.190 nan 0.000 0.423 110 P HA 0.252 nan 4.420 nan 0.000 0.261 110 P C -0.600 176.788 177.300 0.147 0.000 1.183 110 P CA 0.533 63.672 63.100 0.066 0.000 0.761 110 P CB 0.247 31.948 31.700 0.003 0.000 0.785 111 M N 3.094 122.775 119.600 0.135 0.000 2.732 111 M HA 0.583 5.065 4.480 0.004 0.000 0.272 111 M C -2.001 174.376 176.300 0.127 0.000 1.203 111 M CA -1.006 54.390 55.300 0.160 0.000 0.841 111 M CB 2.337 35.030 32.600 0.156 0.000 1.685 111 M HN 0.118 nan 8.290 nan 0.000 0.492 112 V N 3.426 123.415 119.914 0.124 0.000 2.752 112 V HA 0.555 4.677 4.120 0.004 0.000 0.302 112 V C -2.201 173.986 176.094 0.155 0.000 1.133 112 V CA -0.709 61.663 62.300 0.120 0.000 0.919 112 V CB 2.081 33.930 31.823 0.043 0.000 1.026 112 V HN 0.841 nan 8.190 nan 0.000 0.429 113 L N 7.482 128.863 121.223 0.263 0.000 2.290 113 L HA 0.680 5.022 4.340 0.004 0.000 0.284 113 L C -0.563 176.503 176.870 0.327 0.000 1.078 113 L CA 0.410 55.480 54.840 0.383 0.000 0.815 113 L CB 1.458 43.837 42.059 0.534 0.000 1.162 113 L HN 0.571 nan 8.230 nan 0.000 0.435 114 V N 5.130 125.141 119.914 0.160 0.000 2.357 114 V HA 0.518 4.640 4.120 0.004 0.000 0.284 114 V C 0.682 176.549 176.094 -0.379 0.000 1.018 114 V CA -0.428 61.801 62.300 -0.117 0.000 0.841 114 V CB 1.222 32.940 31.823 -0.175 0.000 0.991 114 V HN 0.904 nan 8.190 nan 0.000 0.437 115 G N 3.442 111.918 108.800 -0.540 0.000 2.457 115 G HA2 0.301 4.264 3.960 0.004 0.000 0.316 115 G HA3 0.301 4.264 3.960 0.004 0.000 0.316 115 G C -0.197 174.380 174.900 -0.538 0.000 1.030 115 G CA -0.290 44.224 45.100 -0.978 0.000 1.073 115 G HN 0.602 nan 8.290 nan 0.000 0.430 116 N N 1.318 119.731 118.700 -0.478 0.000 2.463 116 N HA 0.264 5.006 4.740 0.004 0.000 0.270 116 N C 0.584 175.990 175.510 -0.172 0.000 1.205 116 N CA -0.341 52.555 53.050 -0.255 0.000 0.974 116 N CB 0.446 38.828 38.487 -0.174 0.000 1.197 116 N HN 0.531 nan 8.380 nan 0.000 0.504 117 K N -0.174 120.151 120.400 -0.126 0.000 3.263 117 K HA -0.149 4.173 4.320 0.004 0.000 0.277 117 K C 0.371 176.921 176.600 -0.083 0.000 1.207 117 K CA 0.724 56.959 56.287 -0.087 0.000 0.818 117 K CB -2.618 29.860 32.500 -0.037 0.000 1.313 117 K HN 0.694 nan 8.250 nan 0.000 0.512 118 C N -1.074 118.163 119.300 -0.104 0.000 2.551 118 C HA 0.047 4.510 4.460 0.004 0.000 0.284 118 C C 1.807 176.753 174.990 -0.073 0.000 1.329 118 C CA 0.250 59.218 59.018 -0.082 0.000 1.683 118 C CB -0.704 26.979 27.740 -0.095 0.000 1.730 118 C HN 0.556 nan 8.230 nan 0.000 0.591 119 D N 1.001 121.351 120.400 -0.083 0.000 2.289 119 D HA -0.016 4.626 4.640 0.004 0.000 0.207 119 D C 0.636 176.907 176.300 -0.048 0.000 0.966 119 D CA 0.321 54.276 54.000 -0.076 0.000 0.868 119 D CB -0.081 40.654 40.800 -0.109 0.000 0.943 119 D HN 0.527 nan 8.370 nan 0.000 0.514 120 L N 1.110 122.312 121.223 -0.036 0.000 2.290 120 L HA 0.318 4.660 4.340 0.004 0.000 0.284 120 L C 1.446 178.309 176.870 -0.011 0.000 1.078 120 L CA -0.559 54.271 54.840 -0.015 0.000 0.815 120 L CB 1.720 43.777 42.059 -0.003 0.000 1.162 120 L HN -0.061 nan 8.230 nan 0.000 0.435 121 A N 3.309 126.126 122.820 -0.006 0.000 2.119 121 A HA 0.167 4.490 4.320 0.004 0.000 0.216 121 A C 1.245 178.829 177.584 0.000 0.000 1.152 121 A CA 0.856 52.891 52.037 -0.005 0.000 0.708 121 A CB -0.088 18.910 19.000 -0.004 0.000 0.805 121 A HN 0.705 nan 8.150 nan 0.000 0.460 122 A N 1.241 124.064 122.820 0.005 0.000 2.774 122 A HA 0.523 4.845 4.320 0.004 0.000 0.326 122 A C 0.394 177.985 177.584 0.011 0.000 1.478 122 A CA -0.702 51.340 52.037 0.009 0.000 1.099 122 A CB -0.435 nan 19.000 nan 0.000 1.148 122 A HN 0.616 nan 8.150 nan 0.000 0.519 123 R N 0.287 120.792 120.500 0.007 0.000 2.598 123 R HA 0.654 4.996 4.340 0.004 0.000 0.279 123 R C 0.417 176.720 176.300 0.005 0.000 0.984 123 R CA 0.131 56.237 56.100 0.010 0.000 0.999 123 R CB 0.901 31.205 30.300 0.007 0.000 1.114 123 R HN 0.294 nan 8.270 nan 0.000 0.493 124 T N -2.008 112.551 114.554 0.009 0.000 2.985 124 T HA 0.184 4.536 4.350 0.004 0.000 0.254 124 T C 0.112 174.787 174.700 -0.041 0.000 1.021 124 T CA -0.213 61.885 62.100 -0.003 0.000 0.957 124 T CB 0.428 69.307 68.868 0.019 0.000 1.047 124 T HN 0.233 nan 8.240 nan 0.000 0.511 125 V N 3.262 123.140 119.914 -0.060 0.000 2.326 125 V HA 0.428 4.550 4.120 0.004 0.000 0.281 125 V C -0.428 175.585 176.094 -0.136 0.000 1.015 125 V CA -1.077 61.107 62.300 -0.193 0.000 0.823 125 V CB 1.237 32.907 31.823 -0.256 0.000 1.009 125 V HN 0.314 nan 8.190 nan 0.000 0.436 126 E N 2.342 122.448 120.200 -0.156 0.000 2.398 126 E HA 0.176 4.528 4.350 0.004 0.000 0.263 126 E C 1.158 177.697 176.600 -0.101 0.000 1.046 126 E CA -0.014 56.328 56.400 -0.096 0.000 0.908 126 E CB 1.101 30.751 29.700 -0.084 0.000 0.963 126 E HN 0.597 nan 8.360 nan 0.000 0.431 127 S N 2.178 117.871 115.700 -0.012 0.000 2.406 127 S HA -0.139 4.333 4.470 0.004 0.000 0.228 127 S C 1.737 176.308 174.600 -0.048 0.000 1.020 127 S CA 1.004 59.234 58.200 0.051 0.000 0.965 127 S CB -0.017 63.270 63.200 0.146 0.000 0.798 127 S HN 0.455 nan 8.310 nan 0.000 0.488 128 R N 1.736 122.206 120.500 -0.048 0.000 2.096 128 R HA -0.241 4.101 4.340 0.004 0.000 0.240 128 R C 2.563 178.801 176.300 -0.104 0.000 1.139 128 R CA 2.041 58.105 56.100 -0.060 0.000 0.952 128 R CB -0.327 29.947 30.300 -0.044 0.000 0.854 128 R HN 0.682 nan 8.270 nan 0.000 0.436 129 Q N -1.106 118.613 119.800 -0.135 0.000 2.172 129 Q HA -0.021 4.321 4.340 0.004 0.000 0.200 129 Q C 1.931 177.850 176.000 -0.135 0.000 0.964 129 Q CA 1.294 57.021 55.803 -0.127 0.000 0.855 129 Q CB -0.201 28.456 28.738 -0.135 0.000 0.918 129 Q HN 0.338 nan 8.270 nan 0.000 0.444 130 A N 0.905 123.530 122.820 -0.325 0.000 1.930 130 A HA -0.212 4.110 4.320 0.004 0.000 0.217 130 A C 2.130 179.342 177.584 -0.620 0.000 1.175 130 A CA 1.521 53.303 52.037 -0.426 0.000 0.627 130 A CB -0.464 18.207 19.000 -0.547 0.000 0.815 130 A HN 0.395 nan 8.150 nan 0.000 0.443 131 Q N 0.179 119.666 119.800 -0.523 0.000 2.123 131 Q HA -0.129 4.213 4.340 0.004 0.000 0.199 131 Q C 1.264 177.171 176.000 -0.155 0.000 0.966 131 Q CA 1.837 57.468 55.803 -0.286 0.000 0.845 131 Q CB -0.224 28.467 28.738 -0.078 0.000 0.907 131 Q HN 0.597 nan 8.270 nan 0.000 0.439 132 D N -0.305 120.009 120.400 -0.143 0.000 2.084 132 D HA -0.152 4.490 4.640 0.004 0.000 0.194 132 D C 1.786 177.979 176.300 -0.178 0.000 0.990 132 D CA 0.875 54.804 54.000 -0.118 0.000 0.826 132 D CB -0.296 40.448 40.800 -0.094 0.000 0.971 132 D HN 0.228 nan 8.370 nan 0.000 0.453 133 L N 1.093 122.182 121.223 -0.222 0.000 1.990 133 L HA -0.210 4.132 4.340 0.004 0.000 0.213 133 L C 2.237 178.798 176.870 -0.514 0.000 1.072 133 L CA 2.079 56.665 54.840 -0.423 0.000 0.755 133 L CB -0.725 41.109 42.059 -0.376 0.000 0.889 133 L HN 0.003 nan 8.230 nan 0.000 0.432 134 A N -1.176 121.495 122.820 -0.248 0.000 1.972 134 A HA -0.221 4.101 4.320 0.004 0.000 0.219 134 A C 2.452 180.028 177.584 -0.013 0.000 1.169 134 A CA 1.603 53.613 52.037 -0.045 0.000 0.635 134 A CB -0.585 18.474 19.000 0.098 0.000 0.810 134 A HN 0.389 nan 8.150 nan 0.000 0.446 135 R N 0.071 120.543 120.500 -0.047 0.000 2.090 135 R HA -0.066 4.276 4.340 0.004 0.000 0.228 135 R C 2.492 178.781 176.300 -0.018 0.000 1.110 135 R CA 1.582 57.677 56.100 -0.008 0.000 0.973 135 R CB -0.850 29.440 30.300 -0.016 0.000 0.869 135 R HN 0.548 nan 8.270 nan 0.000 0.440 136 S N -0.165 115.477 115.700 -0.095 0.000 2.351 136 S HA -0.138 4.334 4.470 0.004 0.000 0.220 136 S C 0.250 174.884 174.600 0.056 0.000 1.035 136 S CA 0.833 58.988 58.200 -0.075 0.000 1.031 136 S CB -0.329 62.750 63.200 -0.202 0.000 0.928 136 S HN 0.232 nan 8.310 nan 0.000 0.433 137 Y N 1.108 121.428 120.300 0.033 0.000 2.457 137 Y HA 0.464 5.014 4.550 -0.000 0.000 0.341 137 Y C 1.277 177.206 175.900 0.049 0.000 1.240 137 Y CA -0.974 57.153 58.100 0.045 0.000 1.437 137 Y CB -0.298 38.195 38.460 0.055 0.000 1.328 137 Y HN 0.232 nan 8.280 nan 0.000 0.588 138 G N 2.667 111.583 108.800 0.192 0.000 3.343 138 G HA2 0.462 4.424 3.960 0.004 0.000 0.279 138 G HA3 0.462 4.424 3.960 0.004 0.000 0.279 138 G C -0.811 174.175 174.900 0.143 0.000 0.919 138 G CA -0.022 45.157 45.100 0.133 0.000 1.812 138 G HN 0.389 nan 8.290 nan 0.000 0.584 139 I N 1.294 121.964 120.570 0.167 0.000 2.582 139 I HA 0.412 4.585 4.170 0.004 0.000 0.292 139 I C -2.292 173.925 176.117 0.167 0.000 1.066 139 I CA -2.495 58.913 61.300 0.179 0.000 1.053 139 I CB 3.156 41.310 38.000 0.256 0.000 1.241 139 I HN 0.089 nan 8.210 nan 0.000 0.421 140 P HA -0.005 nan 4.420 nan 0.000 0.265 140 P C -1.717 175.716 177.300 0.222 0.000 1.187 140 P CA 0.292 63.480 63.100 0.148 0.000 0.766 140 P CB 0.111 31.870 31.700 0.099 0.000 0.820 141 Y N 4.558 124.902 120.300 0.074 0.000 2.364 141 Y HA 0.653 5.205 4.550 0.003 0.000 0.340 141 Y C -1.166 174.762 175.900 0.047 0.000 0.975 141 Y CA -1.593 56.560 58.100 0.088 0.000 1.089 141 Y CB 0.977 39.499 38.460 0.104 0.000 1.192 141 Y HN 0.254 nan 8.280 nan 0.000 0.454 142 I N 5.404 125.670 120.570 -0.508 0.000 2.548 142 I HA 0.377 4.549 4.170 0.004 0.000 0.287 142 I C -1.431 174.284 176.117 -0.670 0.000 1.103 142 I CA -0.614 60.368 61.300 -0.530 0.000 1.049 142 I CB 1.789 39.651 38.000 -0.230 0.000 1.232 142 I HN 0.717 nan 8.210 nan 0.000 0.429 143 E N 5.372 125.181 120.200 -0.651 0.000 2.289 143 E HA 0.489 4.841 4.350 0.004 0.000 0.278 143 E C -0.467 175.967 176.600 -0.278 0.000 1.032 143 E CA -0.234 55.903 56.400 -0.437 0.000 0.854 143 E CB 0.989 30.501 29.700 -0.314 0.000 1.046 143 E HN 0.717 nan 8.360 nan 0.000 0.409 144 T N -0.743 113.661 114.554 -0.249 0.000 2.916 144 T HA 0.559 4.911 4.350 0.004 0.000 0.292 144 T C -0.393 174.207 174.700 -0.167 0.000 1.064 144 T CA -0.939 61.046 62.100 -0.191 0.000 1.011 144 T CB 1.875 70.635 68.868 -0.180 0.000 1.152 144 T HN 0.219 nan 8.240 nan 0.000 0.510 145 S N -0.592 115.015 115.700 -0.156 0.000 2.736 145 S HA 0.593 5.065 4.470 0.004 0.000 0.285 145 S C 0.867 175.348 174.600 -0.199 0.000 1.163 145 S CA -0.183 57.911 58.200 -0.177 0.000 1.025 145 S CB 0.798 63.888 63.200 -0.184 0.000 1.030 145 S HN 1.140 nan 8.310 nan 0.000 0.486 146 A N 4.888 127.588 122.820 -0.199 0.000 2.066 146 A HA 0.078 4.400 4.320 0.004 0.000 0.218 146 A C 2.017 179.247 177.584 -0.589 0.000 1.157 146 A CA 0.932 52.857 52.037 -0.187 0.000 0.670 146 A CB -0.278 18.741 19.000 0.032 0.000 0.804 146 A HN 0.771 nan 8.150 nan 0.000 0.453 147 K N -0.775 119.024 120.400 -1.001 0.000 1.973 147 K HA -0.102 4.220 4.320 0.004 0.000 0.210 147 K C 1.646 177.869 176.600 -0.629 0.000 1.045 147 K CA 1.817 57.224 56.287 -1.467 0.000 0.937 147 K CB -0.349 31.624 32.500 -0.878 0.000 0.721 147 K HN 0.334 nan 8.250 nan 0.000 0.438 148 T N 0.188 114.516 114.554 -0.377 0.000 3.088 148 T HA 0.049 4.401 4.350 0.004 0.000 0.259 148 T C 0.513 175.114 174.700 -0.164 0.000 1.122 148 T CA 0.366 62.338 62.100 -0.215 0.000 1.095 148 T CB -0.083 68.681 68.868 -0.173 0.000 0.930 148 T HN 0.384 nan 8.240 nan 0.000 0.508 149 R N 0.605 121.001 120.500 -0.175 0.000 3.994 149 R HA -0.154 4.188 4.340 0.004 0.000 0.403 149 R C 0.135 176.364 176.300 -0.118 0.000 1.126 149 R CA 0.440 56.464 56.100 -0.126 0.000 1.143 149 R CB -1.495 28.748 30.300 -0.095 0.000 1.695 149 R HN 0.459 nan 8.270 nan 0.000 0.555 150 Q N 0.012 119.737 119.800 -0.126 0.000 2.255 150 Q HA 0.165 4.507 4.340 0.004 0.000 0.280 150 Q C 1.107 177.035 176.000 -0.120 0.000 1.068 150 Q CA 1.325 57.059 55.803 -0.114 0.000 0.911 150 Q CB 0.403 29.072 28.738 -0.114 0.000 1.157 150 Q HN 0.457 nan 8.270 nan 0.000 0.380 151 G N 2.416 111.147 108.800 -0.115 0.000 2.175 151 G HA2 -0.343 3.619 3.960 0.004 0.000 0.265 151 G HA3 -0.343 3.619 3.960 0.004 0.000 0.265 151 G C 0.581 175.412 174.900 -0.114 0.000 0.979 151 G CA 0.705 45.731 45.100 -0.123 0.000 0.663 151 G HN 0.863 nan 8.290 nan 0.000 0.533 152 V N -2.054 117.808 119.914 -0.087 0.000 2.379 152 V HA 0.059 4.182 4.120 0.004 0.000 0.245 152 V C 2.129 178.237 176.094 0.024 0.000 1.044 152 V CA 2.633 64.935 62.300 0.003 0.000 1.036 152 V CB -0.422 31.417 31.823 0.027 0.000 0.664 152 V HN 0.487 nan 8.190 nan 0.000 0.453 153 E N 0.286 120.376 120.200 -0.184 0.000 2.110 153 E HA -0.253 4.099 4.350 0.004 0.000 0.193 153 E C 1.928 178.237 176.600 -0.486 0.000 0.988 153 E CA 1.815 57.901 56.400 -0.522 0.000 0.804 153 E CB -0.245 29.057 29.700 -0.664 0.000 0.745 153 E HN 0.757 nan 8.360 nan 0.000 0.458 154 D N 0.187 120.447 120.400 -0.234 0.000 2.144 154 D HA -0.144 4.498 4.640 0.004 0.000 0.199 154 D C 1.845 178.097 176.300 -0.079 0.000 0.984 154 D CA 1.386 55.315 54.000 -0.119 0.000 0.834 154 D CB 0.042 40.782 40.800 -0.100 0.000 0.955 154 D HN 0.182 nan 8.370 nan 0.000 0.465 155 A N -0.219 122.534 122.820 -0.112 0.000 1.873 155 A HA -0.121 4.201 4.320 0.004 0.000 0.215 155 A C 1.865 179.351 177.584 -0.163 0.000 1.186 155 A CA 0.938 52.869 52.037 -0.178 0.000 0.616 155 A CB -0.974 17.840 19.000 -0.310 0.000 0.823 155 A HN 0.185 nan 8.150 nan 0.000 0.442 156 F N -1.292 118.615 119.950 -0.072 0.000 2.102 156 F HA -0.186 4.343 4.527 0.004 0.000 0.298 156 F C 2.339 178.234 175.800 0.159 0.000 1.105 156 F CA 1.591 59.602 58.000 0.018 0.000 1.239 156 F CB -0.540 38.463 39.000 0.005 0.000 0.991 156 F HN 0.268 nan 8.300 nan 0.000 0.474 157 Y N -0.155 120.201 120.300 0.094 0.000 2.286 157 Y HA -0.100 4.452 4.550 0.003 0.000 0.293 157 Y C 2.662 178.540 175.900 -0.036 0.000 1.124 157 Y CA 0.982 59.083 58.100 0.001 0.000 1.178 157 Y CB -1.857 36.602 38.460 -0.003 0.000 1.010 157 Y HN 0.003 nan 8.280 nan 0.000 0.536 158 T N 1.098 115.731 114.554 0.131 0.000 2.759 158 T HA -0.180 4.172 4.350 0.004 0.000 0.269 158 T C 2.073 176.790 174.700 0.027 0.000 1.042 158 T CA 1.353 63.486 62.100 0.056 0.000 1.140 158 T CB -0.611 68.274 68.868 0.028 0.000 0.864 158 T HN 0.174 nan 8.240 nan 0.000 0.455 159 L N 1.286 122.518 121.223 0.015 0.000 2.056 159 L HA 0.015 4.357 4.340 0.004 0.000 0.207 159 L C 2.420 179.268 176.870 -0.037 0.000 1.078 159 L CA 1.434 56.269 54.840 -0.009 0.000 0.749 159 L CB -0.820 41.215 42.059 -0.040 0.000 0.901 159 L HN 0.061 nan 8.230 nan 0.000 0.433 160 V N 0.159 120.021 119.914 -0.087 0.000 2.295 160 V HA -0.298 3.824 4.120 0.004 0.000 0.246 160 V C 2.766 178.736 176.094 -0.205 0.000 1.049 160 V CA 2.159 64.283 62.300 -0.293 0.000 1.024 160 V CB -0.652 30.891 31.823 -0.467 0.000 0.648 160 V HN 0.467 nan 8.190 nan 0.000 0.447 161 R N -0.412 120.025 120.500 -0.106 0.000 2.120 161 R HA -0.150 4.192 4.340 0.004 0.000 0.234 161 R C 2.274 178.580 176.300 0.010 0.000 1.123 161 R CA 1.155 57.230 56.100 -0.041 0.000 0.975 161 R CB -0.259 30.034 30.300 -0.012 0.000 0.866 161 R HN 0.505 nan 8.270 nan 0.000 0.446 162 E N 0.657 120.870 120.200 0.022 0.000 2.153 162 E HA -0.146 4.206 4.350 0.004 0.000 0.194 162 E C 1.968 178.617 176.600 0.082 0.000 0.988 162 E CA 1.036 57.471 56.400 0.059 0.000 0.811 162 E CB -0.069 29.667 29.700 0.060 0.000 0.746 162 E HN 0.412 nan 8.360 nan 0.000 0.466 163 I N 0.562 121.168 120.570 0.061 0.000 2.286 163 I HA -0.190 3.983 4.170 0.004 0.000 0.245 163 I C 2.478 178.691 176.117 0.161 0.000 1.104 163 I CA 0.653 62.020 61.300 0.110 0.000 1.397 163 I CB -0.180 37.913 38.000 0.155 0.000 1.072 163 I HN -0.029 nan 8.210 nan 0.000 0.417 164 R N 0.642 121.221 120.500 0.132 0.000 2.091 164 R HA -0.174 4.168 4.340 0.004 0.000 0.238 164 R C 2.087 178.453 176.300 0.111 0.000 1.136 164 R CA 1.167 57.346 56.100 0.132 0.000 0.959 164 R CB -0.359 29.985 30.300 0.074 0.000 0.856 164 R HN 0.453 nan 8.270 nan 0.000 0.437 165 Q N -0.353 119.507 119.800 0.101 0.000 2.389 165 Q HA -0.013 4.329 4.340 0.004 0.000 0.204 165 Q C 1.029 177.101 176.000 0.119 0.000 0.944 165 Q CA 0.385 56.243 55.803 0.092 0.000 0.908 165 Q CB -0.132 28.649 28.738 0.072 0.000 1.002 165 Q HN 0.437 nan 8.270 nan 0.000 0.493 166 H N 0.000 119.103 119.070 0.054 0.000 2.539 166 H HA 0.000 4.563 4.556 0.012 0.000 0.296 166 H CA 0.000 56.080 56.048 0.053 0.000 1.023 166 H CB 0.000 29.800 29.762 0.063 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496