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 1nvv_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEASAMRDQ 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 0.000 176.260 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 T N 1.350 115.847 114.554 -0.095 0.000 2.875 2 T HA 0.438 4.788 4.350 -0.000 0.000 0.284 2 T C -0.752 173.731 174.700 -0.361 0.000 0.995 2 T CA -0.423 61.532 62.100 -0.243 0.000 1.060 2 T CB 1.737 70.416 68.868 -0.314 0.000 0.967 2 T HN 0.660 nan 8.240 nan 0.000 0.476 3 E N 1.440 121.397 120.200 -0.405 0.000 2.204 3 E HA 0.415 4.765 4.350 -0.000 0.000 0.276 3 E C -1.529 174.775 176.600 -0.493 0.000 0.974 3 E CA -0.674 55.541 56.400 -0.308 0.000 0.815 3 E CB 0.743 30.352 29.700 -0.151 0.000 1.119 3 E HN 0.566 nan 8.360 nan 0.000 0.393 4 Y N 1.963 122.267 120.300 0.008 0.000 2.373 4 Y HA 0.305 4.855 4.550 -0.000 0.000 0.336 4 Y C -0.497 175.401 175.900 -0.003 0.000 0.979 4 Y CA -0.952 57.152 58.100 0.007 0.000 1.080 4 Y CB 1.850 40.322 38.460 0.021 0.000 1.190 4 Y HN 0.279 nan 8.280 nan 0.000 0.446 5 K N 5.319 125.789 120.400 0.116 0.000 2.299 5 K HA 0.507 4.827 4.320 -0.000 0.000 0.268 5 K C -1.066 175.513 176.600 -0.035 0.000 1.075 5 K CA -0.270 56.036 56.287 0.032 0.000 0.936 5 K CB 0.797 33.296 32.500 -0.001 0.000 1.228 5 K HN 0.548 nan 8.250 nan 0.000 0.454 6 L N 2.633 123.845 121.223 -0.019 0.000 2.334 6 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 6 L C -0.217 176.570 176.870 -0.139 0.000 1.036 6 L CA -1.327 53.466 54.840 -0.079 0.000 0.807 6 L CB 1.482 43.583 42.059 0.069 0.000 1.231 6 L HN 0.182 nan 8.230 nan 0.000 0.438 7 V N 2.772 122.516 119.914 -0.284 0.000 2.531 7 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 7 V C -0.189 175.827 176.094 -0.130 0.000 1.034 7 V CA -0.656 61.493 62.300 -0.252 0.000 0.865 7 V CB 2.316 33.893 31.823 -0.411 0.000 0.995 7 V HN 0.442 nan 8.190 nan 0.000 0.424 8 V N 5.855 125.714 119.914 -0.090 0.000 2.350 8 V HA 0.604 4.724 4.120 -0.000 0.000 0.276 8 V C 0.043 176.067 176.094 -0.118 0.000 1.028 8 V CA -0.396 61.857 62.300 -0.078 0.000 0.860 8 V CB 1.440 33.244 31.823 -0.032 0.000 0.990 8 V HN 0.765 nan 8.190 nan 0.000 0.453 9 V N 2.274 122.114 119.914 -0.123 0.000 3.046 9 V HA 1.168 5.288 4.120 -0.000 0.000 0.316 9 V C 0.073 175.899 176.094 -0.447 0.000 1.104 9 V CA -0.055 62.089 62.300 -0.260 0.000 1.006 9 V CB 1.713 33.425 31.823 -0.185 0.000 1.058 9 V HN 1.392 nan 8.190 nan 0.000 0.440 10 G N 0.054 108.378 108.800 -0.793 0.000 2.353 10 G HA2 0.616 4.576 3.960 -0.000 0.000 0.308 10 G HA3 0.616 4.576 3.960 -0.000 0.000 0.308 10 G C -0.395 174.434 174.900 -0.118 0.000 1.418 10 G CA -0.136 44.624 45.100 -0.565 0.000 0.966 10 G HN 1.998 nan 8.290 nan 0.000 0.638 11 A N -0.549 122.371 122.820 0.166 0.000 2.492 11 A HA 0.639 4.958 4.320 -0.000 0.000 0.236 11 A C 1.364 179.042 177.584 0.157 0.000 1.078 11 A CA 1.004 53.190 52.037 0.250 0.000 0.773 11 A CB -0.027 19.118 19.000 0.243 0.000 1.023 11 A HN 2.361 nan 8.150 nan 0.000 0.504 12 G N -0.929 107.976 108.800 0.175 0.000 2.380 12 G HA2 0.516 4.476 3.960 -0.000 0.000 0.242 12 G HA3 0.516 4.476 3.960 -0.000 0.000 0.242 12 G C 1.209 176.194 174.900 0.142 0.000 1.298 12 G CA 0.418 45.620 45.100 0.170 0.000 0.878 12 G HN 2.330 nan 8.290 nan 0.000 0.542 13 G N -0.026 108.787 108.800 0.022 0.000 2.179 13 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 13 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 13 G C 1.328 176.133 174.900 -0.159 0.000 0.977 13 G CA 0.955 45.919 45.100 -0.227 0.000 0.641 13 G HN 1.921 nan 8.290 nan 0.000 0.533 14 V N -2.215 117.664 119.914 -0.058 0.000 2.809 14 V HA 0.481 4.601 4.120 -0.000 0.000 0.256 14 V C 1.940 177.984 176.094 -0.082 0.000 1.080 14 V CA 1.809 64.088 62.300 -0.036 0.000 1.102 14 V CB -0.337 31.495 31.823 0.016 0.000 0.705 14 V HN 2.305 nan 8.190 nan 0.000 0.475 15 G N 0.003 108.736 108.800 -0.113 0.000 2.155 15 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.135 15 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.135 15 G C 0.447 175.304 174.900 -0.072 0.000 1.023 15 G CA 0.221 45.264 45.100 -0.096 0.000 0.688 15 G HN 0.451 nan 8.290 nan 0.000 0.499 16 K N 0.331 120.688 120.400 -0.071 0.000 2.026 16 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 16 K C 2.579 179.161 176.600 -0.029 0.000 1.048 16 K CA 1.734 57.990 56.287 -0.052 0.000 0.929 16 K CB -0.188 32.281 32.500 -0.052 0.000 0.713 16 K HN 0.311 nan 8.250 nan 0.000 0.439 17 S N 0.798 116.474 115.700 -0.040 0.000 2.368 17 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 17 S C 2.122 176.677 174.600 -0.076 0.000 1.029 17 S CA 1.115 59.288 58.200 -0.045 0.000 0.988 17 S CB -0.160 63.028 63.200 -0.020 0.000 0.838 17 S HN 0.424 nan 8.310 nan 0.000 0.462 18 A N 1.470 124.253 122.820 -0.061 0.000 1.902 18 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 18 A C 2.110 179.702 177.584 0.014 0.000 1.181 18 A CA 1.070 53.091 52.037 -0.027 0.000 0.623 18 A CB -0.715 18.318 19.000 0.056 0.000 0.818 18 A HN 0.434 nan 8.150 nan 0.000 0.443 19 L N -0.753 120.483 121.223 0.022 0.000 2.017 19 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 19 L C 2.853 179.775 176.870 0.087 0.000 1.073 19 L CA 1.872 56.759 54.840 0.079 0.000 0.745 19 L CB -0.915 41.193 42.059 0.080 0.000 0.894 19 L HN 0.357 nan 8.230 nan 0.000 0.432 20 T N 0.091 114.658 114.554 0.022 0.000 2.684 20 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 20 T C 1.862 176.332 174.700 -0.384 0.000 1.036 20 T CA 1.499 63.476 62.100 -0.205 0.000 1.148 20 T CB -0.233 68.463 68.868 -0.287 0.000 0.863 20 T HN 0.195 nan 8.240 nan 0.000 0.436 21 I N 0.851 121.239 120.570 -0.304 0.000 2.439 21 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 21 I C 2.719 178.765 176.117 -0.120 0.000 1.139 21 I CA 0.861 62.018 61.300 -0.239 0.000 1.438 21 I CB -0.259 37.660 38.000 -0.135 0.000 1.085 21 I HN 0.161 nan 8.210 nan 0.000 0.427 22 Q N 1.161 120.912 119.800 -0.082 0.000 2.119 22 Q HA -0.197 4.143 4.340 -0.000 0.000 0.201 22 Q C 2.023 177.973 176.000 -0.084 0.000 0.972 22 Q CA 1.705 57.488 55.803 -0.034 0.000 0.847 22 Q CB -0.301 28.439 28.738 0.003 0.000 0.903 22 Q HN 0.459 nan 8.270 nan 0.000 0.433 23 L N -0.568 120.551 121.223 -0.174 0.000 2.072 23 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 23 L C 1.808 178.547 176.870 -0.217 0.000 1.079 23 L CA 1.330 56.011 54.840 -0.266 0.000 0.752 23 L CB -0.286 41.408 42.059 -0.608 0.000 0.906 23 L HN 0.257 nan 8.230 nan 0.000 0.436 24 I N -0.842 119.591 120.570 -0.227 0.000 2.333 24 I HA -0.139 4.031 4.170 -0.000 0.000 0.246 24 I C 1.861 177.946 176.117 -0.055 0.000 1.106 24 I CA 1.254 62.469 61.300 -0.142 0.000 1.411 24 I CB -0.957 36.942 38.000 -0.169 0.000 1.082 24 I HN 0.448 nan 8.210 nan 0.000 0.420 25 Q N -0.397 119.383 119.800 -0.033 0.000 2.189 25 Q HA 0.150 4.489 4.340 -0.000 0.000 0.223 25 Q C -0.326 175.703 176.000 0.049 0.000 0.828 25 Q CA -0.135 55.681 55.803 0.021 0.000 0.967 25 Q CB 0.597 29.368 28.738 0.055 0.000 1.139 25 Q HN 0.324 nan 8.270 nan 0.000 0.497 26 N N 0.774 119.493 118.700 0.032 0.000 2.747 26 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 26 N C -1.119 174.463 175.510 0.120 0.000 1.107 26 N CA 0.968 54.046 53.050 0.047 0.000 0.707 26 N CB -1.194 37.313 38.487 0.034 0.000 1.054 26 N HN 0.430 nan 8.380 nan 0.000 0.555 27 H N -0.533 118.546 119.070 0.015 0.000 2.600 27 H HA 0.561 5.117 4.556 -0.000 0.000 0.357 27 H C -1.354 174.032 175.328 0.097 0.000 1.106 27 H CA -1.050 55.024 56.048 0.043 0.000 1.193 27 H CB 0.602 30.371 29.762 0.010 0.000 1.594 27 H HN 0.040 nan 8.280 nan 0.000 0.526 28 F N 6.178 125.783 119.950 -0.575 0.000 2.405 28 F HA 0.430 4.957 4.527 -0.000 0.000 0.355 28 F C -1.139 174.282 175.800 -0.633 0.000 1.121 28 F CA -0.880 56.844 58.000 -0.461 0.000 1.112 28 F CB 0.599 39.455 39.000 -0.240 0.000 1.126 28 F HN 0.343 nan 8.300 nan 0.000 0.481 29 V N 7.358 126.668 119.914 -1.006 0.000 2.405 29 V HA 0.039 4.158 4.120 -0.000 0.000 0.264 29 V C 0.548 175.969 176.094 -1.123 0.000 1.048 29 V CA 0.060 61.876 62.300 -0.806 0.000 0.966 29 V CB 0.949 32.537 31.823 -0.391 0.000 1.015 29 V HN 0.816 nan 8.190 nan 0.000 0.477 30 D N 2.590 122.526 120.400 -0.773 0.000 2.305 30 D HA -0.009 4.631 4.640 -0.000 0.000 0.206 30 D C 0.963 177.128 176.300 -0.224 0.000 0.974 30 D CA 0.433 54.117 54.000 -0.528 0.000 0.871 30 D CB 0.476 41.139 40.800 -0.230 0.000 0.947 30 D HN 0.563 nan 8.370 nan 0.000 0.516 31 E N -0.038 120.067 120.200 -0.159 0.000 2.390 31 E HA -0.008 4.341 4.350 -0.000 0.000 0.261 31 E C -0.662 175.963 176.600 0.041 0.000 1.076 31 E CA -0.177 56.206 56.400 -0.028 0.000 0.905 31 E CB 0.614 30.309 29.700 -0.009 0.000 0.984 31 E HN 0.170 nan 8.360 nan 0.000 0.427 32 Y N 2.551 122.822 120.300 -0.050 0.000 2.712 32 Y HA 0.189 4.739 4.550 -0.000 0.000 0.328 32 Y C -1.114 174.779 175.900 -0.012 0.000 0.995 32 Y CA -1.385 56.697 58.100 -0.029 0.000 1.283 32 Y CB 0.173 38.627 38.460 -0.011 0.000 1.092 32 Y HN 0.237 nan 8.280 nan 0.000 0.519 33 D N 7.744 128.329 120.400 0.308 0.000 2.441 33 D HA 0.263 4.903 4.640 -0.000 0.000 0.231 33 D C -2.467 173.964 176.300 0.218 0.000 1.073 33 D CA -1.191 52.912 54.000 0.170 0.000 0.850 33 D CB 1.610 42.465 40.800 0.092 0.000 1.062 33 D HN 0.336 nan 8.370 nan 0.000 0.524 34 P HA -0.004 nan 4.420 nan 0.000 0.262 34 P C -0.122 177.257 177.300 0.132 0.000 1.182 34 P CA 0.274 63.496 63.100 0.202 0.000 0.761 34 P CB 0.531 32.295 31.700 0.108 0.000 0.795 35 T N 2.947 117.578 114.554 0.130 0.000 2.910 35 T HA 0.260 4.610 4.350 -0.000 0.000 0.293 35 T C 1.473 176.225 174.700 0.087 0.000 1.015 35 T CA -0.146 62.011 62.100 0.096 0.000 1.094 35 T CB 0.704 69.624 68.868 0.086 0.000 0.968 35 T HN 0.249 nan 8.240 nan 0.000 0.521 36 I N 0.355 120.968 120.570 0.071 0.000 3.196 36 I HA 0.244 4.414 4.170 -0.000 0.000 0.248 36 I C 0.752 176.911 176.117 0.071 0.000 1.105 36 I CA 0.088 61.430 61.300 0.071 0.000 1.482 36 I CB 0.448 38.481 38.000 0.056 0.000 1.400 36 I HN 0.698 nan 8.210 nan 0.000 0.464 37 E N 1.127 121.357 120.200 0.051 0.000 2.506 37 E HA 0.294 4.644 4.350 -0.000 0.000 0.308 37 E C -2.018 174.587 176.600 0.009 0.000 0.931 37 E CA -0.656 55.766 56.400 0.037 0.000 0.800 37 E CB 1.914 31.647 29.700 0.055 0.000 1.292 37 E HN -0.060 nan 8.360 nan 0.000 0.401 38 D N 1.577 121.978 120.400 0.002 0.000 2.756 38 D HA 0.410 5.050 4.640 -0.000 0.000 0.226 38 D C -1.414 174.830 176.300 -0.093 0.000 1.186 38 D CA -0.468 53.492 54.000 -0.068 0.000 0.845 38 D CB 2.392 43.183 40.800 -0.015 0.000 1.610 38 D HN 0.307 nan 8.370 nan 0.000 0.465 39 S N 0.818 116.345 115.700 -0.287 0.000 2.526 39 S HA 0.724 5.194 4.470 -0.000 0.000 0.293 39 S C -1.623 172.699 174.600 -0.464 0.000 1.092 39 S CA -0.483 57.594 58.200 -0.205 0.000 0.980 39 S CB 0.562 63.695 63.200 -0.111 0.000 1.048 39 S HN 0.291 nan 8.310 nan 0.000 0.483 40 Y N 1.160 121.445 120.300 -0.024 0.000 2.545 40 Y HA 0.691 5.241 4.550 -0.000 0.000 0.348 40 Y C 0.071 175.953 175.900 -0.029 0.000 1.002 40 Y CA -1.035 57.047 58.100 -0.031 0.000 1.039 40 Y CB 1.589 40.020 38.460 -0.048 0.000 1.271 40 Y HN 0.608 nan 8.280 nan 0.000 0.467 41 R N 1.769 122.343 120.500 0.124 0.000 2.670 41 R HA 0.611 4.951 4.340 -0.000 0.000 0.289 41 R C -1.683 174.649 176.300 0.053 0.000 0.965 41 R CA -0.905 55.233 56.100 0.064 0.000 0.899 41 R CB 1.410 31.728 30.300 0.030 0.000 1.173 41 R HN 0.714 nan 8.270 nan 0.000 0.456 42 K N 2.722 123.144 120.400 0.037 0.000 2.615 42 K HA 0.159 4.479 4.320 -0.000 0.000 0.249 42 K C -1.680 174.937 176.600 0.029 0.000 0.977 42 K CA -0.554 55.747 56.287 0.023 0.000 0.833 42 K CB 1.720 34.219 32.500 -0.002 0.000 1.208 42 K HN 0.675 nan 8.250 nan 0.000 0.443 43 Q N 3.866 123.677 119.800 0.019 0.000 2.274 43 Q HA 0.468 4.808 4.340 -0.000 0.000 0.256 43 Q C -1.610 174.392 176.000 0.003 0.000 0.927 43 Q CA -0.487 55.324 55.803 0.013 0.000 0.939 43 Q CB 1.611 30.352 28.738 0.006 0.000 1.201 43 Q HN 0.443 nan 8.270 nan 0.000 0.426 44 V N 4.003 123.910 119.914 -0.012 0.000 3.048 44 V HA 0.429 4.549 4.120 -0.000 0.000 0.303 44 V C -1.479 174.559 176.094 -0.094 0.000 1.214 44 V CA -0.725 61.541 62.300 -0.057 0.000 0.984 44 V CB 2.653 34.425 31.823 -0.084 0.000 1.054 44 V HN 0.615 nan 8.190 nan 0.000 0.430 45 V N 6.903 126.750 119.914 -0.112 0.000 2.383 45 V HA 0.537 4.657 4.120 -0.000 0.000 0.275 45 V C -0.084 175.899 176.094 -0.185 0.000 1.036 45 V CA -0.155 62.081 62.300 -0.106 0.000 0.889 45 V CB 1.155 32.939 31.823 -0.065 0.000 0.985 45 V HN 0.621 nan 8.190 nan 0.000 0.459 46 I N 4.076 124.542 120.570 -0.173 0.000 2.418 46 I HA 0.429 4.599 4.170 -0.000 0.000 0.287 46 I C -0.326 175.729 176.117 -0.103 0.000 1.008 46 I CA -0.586 60.584 61.300 -0.217 0.000 1.104 46 I CB 1.746 39.570 38.000 -0.294 0.000 1.264 46 I HN 0.566 nan 8.210 nan 0.000 0.438 47 D N 5.407 125.759 120.400 -0.080 0.000 2.689 47 D HA -0.185 4.455 4.640 -0.000 0.000 0.237 47 D C 1.174 177.458 176.300 -0.027 0.000 1.148 47 D CA 1.576 55.553 54.000 -0.039 0.000 0.656 47 D CB -0.940 39.845 40.800 -0.025 0.000 1.050 47 D HN 1.156 nan 8.370 nan 0.000 0.426 48 G N -0.729 108.052 108.800 -0.032 0.000 2.189 48 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 48 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 48 G C 0.007 174.898 174.900 -0.015 0.000 0.975 48 G CA 0.764 45.852 45.100 -0.021 0.000 0.644 48 G HN 0.441 nan 8.290 nan 0.000 0.537 49 E N 1.002 121.194 120.200 -0.014 0.000 2.171 49 E HA 0.499 4.849 4.350 -0.000 0.000 0.271 49 E C -0.066 176.535 176.600 0.002 0.000 0.916 49 E CA -0.372 56.031 56.400 0.004 0.000 0.774 49 E CB 1.301 31.020 29.700 0.032 0.000 1.128 49 E HN 0.139 nan 8.360 nan 0.000 0.403 50 T N 2.250 116.807 114.554 0.004 0.000 2.832 50 T HA 0.371 4.721 4.350 -0.000 0.000 0.296 50 T C 0.309 175.026 174.700 0.028 0.000 0.968 50 T CA -0.388 61.713 62.100 0.002 0.000 1.107 50 T CB -0.157 68.709 68.868 -0.004 0.000 0.916 50 T HN 0.664 nan 8.240 nan 0.000 0.517 51 C N 2.710 122.035 119.300 0.042 0.000 3.173 51 C HA 0.833 5.293 4.460 -0.000 0.000 0.310 51 C C -1.135 173.899 174.990 0.073 0.000 1.306 51 C CA -1.333 57.738 59.018 0.087 0.000 1.426 51 C CB 0.355 28.265 27.740 0.284 0.000 1.800 51 C HN 0.736 nan 8.230 nan 0.000 0.470 52 L N 2.034 123.293 121.223 0.061 0.000 2.294 52 L HA 0.720 5.060 4.340 -0.000 0.000 0.283 52 L C -0.932 175.997 176.870 0.098 0.000 1.015 52 L CA -0.515 54.355 54.840 0.050 0.000 0.831 52 L CB 0.932 42.995 42.059 0.007 0.000 1.217 52 L HN 0.712 nan 8.230 nan 0.000 0.420 53 L N 4.814 126.102 121.223 0.109 0.000 2.276 53 L HA 0.415 4.755 4.340 -0.000 0.000 0.286 53 L C -0.296 176.624 176.870 0.083 0.000 1.061 53 L CA 0.114 55.032 54.840 0.130 0.000 0.807 53 L CB 0.944 43.074 42.059 0.118 0.000 1.177 53 L HN 0.499 nan 8.230 nan 0.000 0.429 54 D N 5.145 125.596 120.400 0.084 0.000 2.392 54 D HA 0.411 5.051 4.640 -0.000 0.000 0.228 54 D C -0.226 176.114 176.300 0.066 0.000 1.074 54 D CA -0.001 54.035 54.000 0.059 0.000 0.838 54 D CB 1.709 42.531 40.800 0.036 0.000 1.067 54 D HN 0.284 nan 8.370 nan 0.000 0.511 55 I N 2.695 123.318 120.570 0.088 0.000 2.355 55 I HA 0.191 4.360 4.170 -0.000 0.000 0.288 55 I C -0.404 175.789 176.117 0.126 0.000 0.999 55 I CA -0.957 60.407 61.300 0.105 0.000 1.163 55 I CB 1.743 39.801 38.000 0.097 0.000 1.316 55 I HN 0.045 nan 8.210 nan 0.000 0.454 56 L N 6.624 127.876 121.223 0.049 0.000 2.257 56 L HA 0.397 4.737 4.340 -0.000 0.000 0.290 56 L C -0.467 176.397 176.870 -0.010 0.000 1.044 56 L CA 0.042 54.888 54.840 0.010 0.000 0.810 56 L CB 0.965 42.989 42.059 -0.059 0.000 1.193 56 L HN 0.450 nan 8.230 nan 0.000 0.425 57 D N 3.097 123.534 120.400 0.061 0.000 2.317 57 D HA 0.338 4.978 4.640 -0.000 0.000 0.234 57 D C -0.119 176.158 176.300 -0.039 0.000 1.112 57 D CA -0.110 53.918 54.000 0.048 0.000 0.840 57 D CB 0.944 41.860 40.800 0.193 0.000 1.078 57 D HN 0.668 nan 8.370 nan 0.000 0.486 58 T N 0.584 115.059 114.554 -0.132 0.000 2.912 58 T HA 0.726 5.076 4.350 -0.000 0.000 0.280 58 T C 0.213 174.905 174.700 -0.013 0.000 0.989 58 T CA -0.995 61.007 62.100 -0.163 0.000 0.995 58 T CB 1.395 70.002 68.868 -0.435 0.000 1.077 58 T HN 0.371 nan 8.240 nan 0.000 0.531 59 A N 0.254 123.113 122.820 0.065 0.000 2.328 59 A HA 0.628 4.948 4.320 -0.000 0.000 0.284 59 A C 1.359 179.036 177.584 0.156 0.000 1.160 59 A CA -0.259 51.848 52.037 0.116 0.000 0.818 59 A CB 0.093 19.174 19.000 0.135 0.000 1.087 59 A HN 1.134 nan 8.150 nan 0.000 0.504 60 G N 0.902 109.791 108.800 0.148 0.000 2.492 60 G HA2 0.046 4.006 3.960 -0.000 0.000 0.214 60 G HA3 0.046 4.006 3.960 -0.000 0.000 0.214 60 G C 0.476 175.496 174.900 0.201 0.000 1.147 60 G CA -0.050 45.163 45.100 0.188 0.000 0.809 60 G HN 0.693 nan 8.290 nan 0.000 0.533 61 Q N 1.413 121.312 119.800 0.166 0.000 2.269 61 Q HA 0.020 4.360 4.340 -0.000 0.000 0.300 61 Q C 0.878 176.954 176.000 0.126 0.000 1.070 61 Q CA 0.104 55.989 55.803 0.136 0.000 0.957 61 Q CB 0.757 29.561 28.738 0.110 0.000 1.131 61 Q HN 0.343 nan 8.270 nan 0.000 0.377 62 E N 2.207 122.470 120.200 0.105 0.000 2.401 62 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 62 E C 0.241 176.879 176.600 0.063 0.000 1.023 62 E CA 0.600 57.047 56.400 0.079 0.000 0.859 62 E CB 0.197 29.927 29.700 0.050 0.000 0.780 62 E HN 0.615 nan 8.360 nan 0.000 0.523 63 E N -0.051 120.187 120.200 0.064 0.000 2.405 63 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 63 E C 0.552 177.188 176.600 0.059 0.000 1.149 63 E CA 0.186 56.616 56.400 0.051 0.000 0.933 63 E CB 0.163 29.889 29.700 0.044 0.000 1.028 63 E HN 0.135 nan 8.360 nan 0.000 0.487 64 A N -0.232 122.633 122.820 0.076 0.000 2.504 64 A HA 0.149 4.469 4.320 -0.000 0.000 0.263 64 A C 1.215 178.857 177.584 0.097 0.000 0.885 64 A CA -0.414 51.677 52.037 0.089 0.000 1.086 64 A CB 0.230 19.299 19.000 0.114 0.000 1.203 64 A HN 0.081 nan 8.150 nan 0.000 0.496 65 S N 0.230 115.972 115.700 0.069 0.000 2.469 65 S HA -0.037 4.433 4.470 -0.000 0.000 0.238 65 S C 2.137 176.744 174.600 0.012 0.000 0.998 65 S CA 1.264 59.492 58.200 0.046 0.000 0.957 65 S CB -0.035 63.172 63.200 0.011 0.000 0.764 65 S HN 0.888 nan 8.310 nan 0.000 0.514 66 A N 1.605 124.434 122.820 0.015 0.000 1.929 66 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 66 A C 2.032 179.608 177.584 -0.014 0.000 1.176 66 A CA 1.023 53.058 52.037 -0.004 0.000 0.628 66 A CB -0.475 18.528 19.000 0.006 0.000 0.816 66 A HN 0.501 nan 8.150 nan 0.000 0.444 67 M N -1.144 118.465 119.600 0.016 0.000 2.492 67 M HA -0.029 4.450 4.480 -0.000 0.000 0.262 67 M C 2.084 178.328 176.300 -0.092 0.000 1.090 67 M CA 0.577 55.888 55.300 0.019 0.000 1.110 67 M CB -0.256 32.404 32.600 0.100 0.000 1.407 67 M HN 0.348 nan 8.290 nan 0.000 0.470 68 R N 1.340 121.743 120.500 -0.162 0.000 2.132 68 R HA -0.211 4.129 4.340 -0.000 0.000 0.233 68 R C 1.551 177.340 176.300 -0.850 0.000 1.125 68 R CA 2.347 58.069 56.100 -0.631 0.000 0.914 68 R CB -0.877 29.287 30.300 -0.227 0.000 0.845 68 R HN 0.345 nan 8.270 nan 0.000 0.431 69 D N 0.365 120.538 120.400 -0.379 0.000 2.220 69 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 69 D C 1.916 178.085 176.300 -0.217 0.000 1.001 69 D CA 1.353 55.202 54.000 -0.252 0.000 0.875 69 D CB -0.180 40.541 40.800 -0.132 0.000 0.921 69 D HN 0.396 nan 8.370 nan 0.000 0.454 70 Q N -1.039 118.635 119.800 -0.209 0.000 2.226 70 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 70 Q C 1.538 177.555 176.000 0.027 0.000 0.975 70 Q CA 1.148 56.911 55.803 -0.066 0.000 0.866 70 Q CB -0.119 28.614 28.738 -0.009 0.000 0.915 70 Q HN 0.679 nan 8.270 nan 0.000 0.440 71 Y N -3.525 116.833 120.300 0.097 0.000 2.481 71 Y HA 0.335 4.884 4.550 -0.000 0.000 0.258 71 Y C 1.604 177.609 175.900 0.174 0.000 1.103 71 Y CA -0.124 58.042 58.100 0.110 0.000 1.287 71 Y CB -0.268 38.255 38.460 0.105 0.000 1.108 71 Y HN -0.092 nan 8.280 nan 0.000 0.529 72 M N 0.275 120.036 119.600 0.268 0.000 2.419 72 M HA 0.027 4.507 4.480 -0.000 0.000 0.264 72 M C 1.858 178.358 176.300 0.333 0.000 1.082 72 M CA 1.198 56.770 55.300 0.454 0.000 1.119 72 M CB -0.096 32.597 32.600 0.156 0.000 1.398 72 M HN 0.184 nan 8.290 nan 0.000 0.453 73 R N -0.203 120.397 120.500 0.167 0.000 2.115 73 R HA -0.061 4.279 4.340 -0.000 0.000 0.226 73 R C 2.300 178.681 176.300 0.134 0.000 1.100 73 R CA 1.873 58.047 56.100 0.124 0.000 0.980 73 R CB -0.539 29.799 30.300 0.063 0.000 0.875 73 R HN 0.468 nan 8.270 nan 0.000 0.445 74 T N -2.022 112.616 114.554 0.139 0.000 3.035 74 T HA 0.064 4.414 4.350 -0.000 0.000 0.259 74 T C 1.229 175.974 174.700 0.074 0.000 1.078 74 T CA 0.324 62.483 62.100 0.097 0.000 1.132 74 T CB -0.061 68.857 68.868 0.084 0.000 0.900 74 T HN 0.169 nan 8.240 nan 0.000 0.480 75 G N 0.692 109.541 108.800 0.082 0.000 2.491 75 G HA2 0.328 4.288 3.960 -0.000 0.000 0.238 75 G HA3 0.328 4.288 3.960 -0.000 0.000 0.238 75 G C 0.204 175.060 174.900 -0.074 0.000 1.277 75 G CA -0.456 44.562 45.100 -0.137 0.000 0.851 75 G HN 0.523 nan 8.290 nan 0.000 0.573 76 E N 0.687 120.806 120.200 -0.135 0.000 2.413 76 E HA 0.219 4.569 4.350 -0.000 0.000 0.203 76 E C 1.131 177.704 176.600 -0.045 0.000 0.957 76 E CA 0.342 56.730 56.400 -0.020 0.000 0.950 76 E CB 0.928 30.650 29.700 0.036 0.000 0.957 76 E HN 0.550 nan 8.360 nan 0.000 0.497 77 G N 0.499 109.160 108.800 -0.230 0.000 2.696 77 G HA2 0.553 4.513 3.960 -0.000 0.000 0.295 77 G HA3 0.553 4.513 3.960 -0.000 0.000 0.295 77 G C -1.562 173.095 174.900 -0.404 0.000 1.398 77 G CA -0.637 44.389 45.100 -0.124 0.000 0.920 77 G HN -0.059 nan 8.290 nan 0.000 0.492 78 F N 0.069 120.012 119.950 -0.011 0.000 2.556 78 F HA 0.551 5.078 4.527 -0.000 0.000 0.314 78 F C -0.377 175.390 175.800 -0.055 0.000 1.106 78 F CA -0.974 57.015 58.000 -0.018 0.000 0.911 78 F CB 2.523 41.524 39.000 0.003 0.000 1.190 78 F HN 0.276 nan 8.300 nan 0.000 0.448 79 L N 3.618 124.864 121.223 0.038 0.000 2.262 79 L HA 0.482 4.822 4.340 -0.000 0.000 0.288 79 L C -0.949 175.904 176.870 -0.029 0.000 1.035 79 L CA -0.277 54.517 54.840 -0.077 0.000 0.820 79 L CB 0.495 42.393 42.059 -0.269 0.000 1.204 79 L HN 0.712 nan 8.230 nan 0.000 0.424 80 C N 4.975 124.286 119.300 0.018 0.000 2.225 80 C HA 0.560 5.020 4.460 -0.000 0.000 0.328 80 C C 0.299 175.324 174.990 0.058 0.000 1.187 80 C CA -1.106 57.927 59.018 0.025 0.000 1.665 80 C CB -0.248 27.547 27.740 0.092 0.000 2.253 80 C HN 0.490 nan 8.230 nan 0.000 0.497 81 V N 4.726 124.631 119.914 -0.014 0.000 2.532 81 V HA 0.721 4.841 4.120 -0.000 0.000 0.295 81 V C -0.169 176.003 176.094 0.131 0.000 1.041 81 V CA -0.372 61.928 62.300 -0.001 0.000 0.926 81 V CB 1.140 32.903 31.823 -0.099 0.000 0.992 81 V HN 0.770 nan 8.190 nan 0.000 0.457 82 F N 1.672 121.675 119.950 0.088 0.000 2.643 82 F HA 0.965 5.492 4.527 -0.000 0.000 0.314 82 F C -0.249 175.621 175.800 0.117 0.000 1.096 82 F CA -1.381 56.701 58.000 0.137 0.000 0.953 82 F CB 1.460 40.613 39.000 0.256 0.000 1.345 82 F HN 0.610 nan 8.300 nan 0.000 0.468 83 A N 2.183 125.097 122.820 0.158 0.000 2.305 83 A HA 0.585 4.905 4.320 -0.000 0.000 0.322 83 A C 0.787 178.479 177.584 0.180 0.000 1.187 83 A CA -0.594 51.452 52.037 0.015 0.000 0.825 83 A CB 0.312 19.346 19.000 0.057 0.000 1.164 83 A HN 1.152 nan 8.150 nan 0.000 0.498 84 I N 0.134 120.730 120.570 0.043 0.000 3.334 84 I HA -0.038 4.132 4.170 -0.000 0.000 0.282 84 I C 0.856 177.045 176.117 0.121 0.000 1.313 84 I CA 1.162 62.561 61.300 0.165 0.000 1.396 84 I CB -0.332 37.712 38.000 0.073 0.000 1.054 84 I HN 0.584 nan 8.210 nan 0.000 0.495 85 N N 0.872 119.631 118.700 0.097 0.000 2.275 85 N HA 0.059 4.799 4.740 -0.000 0.000 0.236 85 N C -0.478 175.088 175.510 0.093 0.000 1.154 85 N CA -0.176 52.917 53.050 0.073 0.000 0.866 85 N CB -0.150 38.364 38.487 0.045 0.000 1.093 85 N HN 0.338 nan 8.380 nan 0.000 0.515 86 N N 0.335 119.121 118.700 0.144 0.000 2.607 86 N HA 0.148 4.888 4.740 -0.000 0.000 0.271 86 N C -0.173 175.451 175.510 0.190 0.000 1.142 86 N CA -0.062 53.079 53.050 0.152 0.000 0.810 86 N CB 1.302 39.886 38.487 0.161 0.000 1.306 86 N HN -0.099 nan 8.380 nan 0.000 0.536 87 T N 1.910 116.543 114.554 0.133 0.000 2.759 87 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 87 T C 1.601 176.398 174.700 0.162 0.000 1.042 87 T CA 1.256 63.437 62.100 0.135 0.000 1.140 87 T CB 0.282 69.196 68.868 0.077 0.000 0.864 87 T HN 0.468 nan 8.240 nan 0.000 0.455 88 K N 1.363 121.838 120.400 0.125 0.000 2.097 88 K HA -0.077 4.242 4.320 -0.000 0.000 0.206 88 K C 2.798 179.480 176.600 0.136 0.000 1.049 88 K CA 1.533 57.881 56.287 0.101 0.000 0.933 88 K CB -0.192 32.357 32.500 0.082 0.000 0.717 88 K HN 0.447 nan 8.250 nan 0.000 0.442 89 S N 0.748 116.568 115.700 0.200 0.000 2.383 89 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 89 S C 1.903 176.673 174.600 0.284 0.000 1.026 89 S CA 0.729 59.084 58.200 0.258 0.000 0.981 89 S CB -0.518 62.862 63.200 0.299 0.000 0.818 89 S HN 0.325 nan 8.310 nan 0.000 0.472 90 F N 2.592 122.581 119.950 0.065 0.000 2.186 90 F HA 0.116 4.643 4.527 -0.000 0.000 0.299 90 F C 2.179 177.949 175.800 -0.051 0.000 1.090 90 F CA 1.470 59.329 58.000 -0.236 0.000 1.307 90 F CB -0.395 38.314 39.000 -0.486 0.000 1.019 90 F HN 0.215 nan 8.300 nan 0.000 0.489 91 E N -0.351 119.807 120.200 -0.069 0.000 2.347 91 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 91 E C 1.391 177.860 176.600 -0.220 0.000 1.008 91 E CA 0.833 57.069 56.400 -0.273 0.000 0.852 91 E CB -0.102 29.500 29.700 -0.164 0.000 0.783 91 E HN 0.446 nan 8.360 nan 0.000 0.505 92 D N 0.469 120.866 120.400 -0.006 0.000 2.289 92 D HA -0.067 4.573 4.640 -0.000 0.000 0.207 92 D C 1.807 178.234 176.300 0.211 0.000 0.966 92 D CA 0.296 54.342 54.000 0.077 0.000 0.868 92 D CB 0.179 41.091 40.800 0.188 0.000 0.943 92 D HN 0.133 nan 8.370 nan 0.000 0.514 93 I N 1.590 122.302 120.570 0.238 0.000 2.145 93 I HA -0.287 3.882 4.170 -0.000 0.000 0.244 93 I C 2.097 178.362 176.117 0.247 0.000 1.075 93 I CA 1.515 62.969 61.300 0.257 0.000 1.332 93 I CB -1.299 36.699 38.000 -0.002 0.000 1.033 93 I HN 0.118 nan 8.210 nan 0.000 0.410 94 H N 0.972 120.026 119.070 -0.026 0.000 2.357 94 H HA -0.182 4.374 4.556 -0.000 0.000 0.296 94 H C 2.210 177.518 175.328 -0.034 0.000 1.108 94 H CA 1.360 57.414 56.048 0.010 0.000 1.273 94 H CB -0.539 29.199 29.762 -0.041 0.000 1.367 94 H HN 0.386 nan 8.280 nan 0.000 0.498 95 Q N -0.327 119.513 119.800 0.066 0.000 2.119 95 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 95 Q C 2.146 178.063 176.000 -0.139 0.000 0.972 95 Q CA 1.135 56.883 55.803 -0.091 0.000 0.847 95 Q CB -0.513 28.103 28.738 -0.203 0.000 0.903 95 Q HN 0.569 nan 8.270 nan 0.000 0.433 96 Y N 0.723 121.021 120.300 -0.002 0.000 2.242 96 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 96 Y C 2.527 178.358 175.900 -0.115 0.000 1.137 96 Y CA 1.058 59.144 58.100 -0.024 0.000 1.181 96 Y CB -0.131 38.345 38.460 0.026 0.000 0.989 96 Y HN 0.032 nan 8.280 nan 0.000 0.527 97 R N 0.751 121.246 120.500 -0.008 0.000 2.081 97 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 97 R C 1.965 178.136 176.300 -0.216 0.000 1.131 97 R CA 1.767 57.732 56.100 -0.225 0.000 0.960 97 R CB -0.212 29.788 30.300 -0.499 0.000 0.856 97 R HN 0.321 nan 8.270 nan 0.000 0.436 98 E N 0.552 120.668 120.200 -0.140 0.000 2.106 98 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 98 E C 2.026 178.558 176.600 -0.114 0.000 0.984 98 E CA 1.367 57.698 56.400 -0.116 0.000 0.806 98 E CB 0.053 29.710 29.700 -0.072 0.000 0.750 98 E HN 0.378 nan 8.360 nan 0.000 0.458 99 Q N -0.187 119.547 119.800 -0.111 0.000 2.050 99 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 99 Q C 2.330 178.247 176.000 -0.137 0.000 0.980 99 Q CA 1.656 57.394 55.803 -0.109 0.000 0.840 99 Q CB -0.179 28.503 28.738 -0.094 0.000 0.898 99 Q HN 0.379 nan 8.270 nan 0.000 0.424 100 I N 0.906 121.359 120.570 -0.194 0.000 2.208 100 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 100 I C 2.549 178.518 176.117 -0.246 0.000 1.097 100 I CA 1.257 62.356 61.300 -0.335 0.000 1.363 100 I CB -0.317 37.325 38.000 -0.597 0.000 1.051 100 I HN 0.176 nan 8.210 nan 0.000 0.413 101 K N 1.049 121.329 120.400 -0.200 0.000 2.097 101 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 101 K C 2.379 178.923 176.600 -0.094 0.000 1.049 101 K CA 1.334 57.537 56.287 -0.139 0.000 0.933 101 K CB -0.032 32.389 32.500 -0.133 0.000 0.717 101 K HN 0.158 nan 8.250 nan 0.000 0.442 102 R N 0.324 120.769 120.500 -0.092 0.000 2.064 102 R HA -0.104 4.236 4.340 -0.000 0.000 0.228 102 R C 2.199 178.465 176.300 -0.056 0.000 1.144 102 R CA 1.623 57.684 56.100 -0.066 0.000 0.932 102 R CB -0.437 29.824 30.300 -0.066 0.000 0.833 102 R HN 0.041 nan 8.270 nan 0.000 0.429 103 V N 2.012 121.885 119.914 -0.068 0.000 2.215 103 V HA -0.327 3.792 4.120 -0.000 0.000 0.249 103 V C 2.063 178.141 176.094 -0.027 0.000 1.054 103 V CA 2.288 64.559 62.300 -0.049 0.000 1.012 103 V CB -0.484 31.304 31.823 -0.059 0.000 0.639 103 V HN 0.443 nan 8.190 nan 0.000 0.448 104 K N -0.035 120.347 120.400 -0.030 0.000 2.574 104 K HA -0.089 4.231 4.320 -0.000 0.000 0.193 104 K C 0.647 177.248 176.600 0.001 0.000 1.035 104 K CA 0.617 56.906 56.287 0.003 0.000 0.982 104 K CB -0.357 32.151 32.500 0.014 0.000 0.795 104 K HN 0.539 nan 8.250 nan 0.000 0.491 105 D N 1.652 122.042 120.400 -0.017 0.000 2.802 105 D HA -0.160 4.480 4.640 -0.000 0.000 0.229 105 D C -1.301 175.000 176.300 0.001 0.000 1.203 105 D CA 0.885 54.879 54.000 -0.010 0.000 0.712 105 D CB -0.849 39.950 40.800 -0.001 0.000 0.973 105 D HN 0.220 nan 8.370 nan 0.000 0.407 106 S N 0.428 116.124 115.700 -0.007 0.000 2.535 106 S HA 0.321 4.791 4.470 -0.000 0.000 0.272 106 S C -0.309 174.287 174.600 -0.005 0.000 1.149 106 S CA -0.342 57.865 58.200 0.013 0.000 0.888 106 S CB 1.912 65.139 63.200 0.045 0.000 1.110 106 S HN 0.108 nan 8.310 nan 0.000 0.463 107 D N 1.648 122.054 120.400 0.010 0.000 2.368 107 D HA 0.266 4.906 4.640 -0.000 0.000 0.218 107 D C 0.011 176.326 176.300 0.025 0.000 1.112 107 D CA 0.093 54.092 54.000 -0.002 0.000 0.834 107 D CB 0.363 41.165 40.800 0.004 0.000 0.953 107 D HN 0.468 nan 8.370 nan 0.000 0.505 108 D N -0.160 120.279 120.400 0.065 0.000 2.804 108 D HA 0.121 4.761 4.640 -0.000 0.000 0.308 108 D C -0.870 175.528 176.300 0.163 0.000 1.371 108 D CA -0.261 53.818 54.000 0.130 0.000 0.823 108 D CB 0.537 41.437 40.800 0.168 0.000 1.126 108 D HN -0.159 nan 8.370 nan 0.000 0.467 109 V N 1.962 121.902 119.914 0.043 0.000 2.555 109 V HA 0.307 4.427 4.120 -0.000 0.000 0.286 109 V C -1.832 174.267 176.094 0.009 0.000 1.044 109 V CA -1.345 60.946 62.300 -0.015 0.000 1.026 109 V CB 1.121 32.920 31.823 -0.040 0.000 0.981 109 V HN 0.227 nan 8.190 nan 0.000 0.480 110 P HA 0.269 nan 4.420 nan 0.000 0.265 110 P C -0.423 176.943 177.300 0.110 0.000 1.222 110 P CA 0.295 63.412 63.100 0.027 0.000 0.767 110 P CB 0.211 31.887 31.700 -0.039 0.000 0.801 111 M N 0.886 120.542 119.600 0.094 0.000 2.682 111 M HA 0.694 5.174 4.480 -0.000 0.000 0.272 111 M C -1.794 174.555 176.300 0.082 0.000 1.232 111 M CA -1.128 54.237 55.300 0.109 0.000 0.849 111 M CB 1.921 34.593 32.600 0.120 0.000 1.695 111 M HN -0.170 nan 8.290 nan 0.000 0.481 112 V N 1.875 121.829 119.914 0.067 0.000 2.638 112 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 112 V C -1.176 174.975 176.094 0.095 0.000 1.052 112 V CA -0.707 61.629 62.300 0.060 0.000 0.885 112 V CB 2.022 33.834 31.823 -0.020 0.000 0.999 112 V HN 0.790 nan 8.190 nan 0.000 0.424 113 L N 5.929 127.265 121.223 0.188 0.000 2.290 113 L HA 0.654 4.993 4.340 -0.000 0.000 0.284 113 L C -0.456 176.589 176.870 0.292 0.000 1.078 113 L CA 0.377 55.400 54.840 0.306 0.000 0.815 113 L CB 1.367 43.681 42.059 0.424 0.000 1.162 113 L HN 0.474 nan 8.230 nan 0.000 0.435 114 V N 4.655 124.683 119.914 0.191 0.000 2.444 114 V HA 0.591 4.711 4.120 -0.000 0.000 0.294 114 V C 0.470 176.416 176.094 -0.246 0.000 1.022 114 V CA -0.494 61.777 62.300 -0.048 0.000 0.850 114 V CB 1.457 33.175 31.823 -0.176 0.000 0.992 114 V HN 0.894 nan 8.190 nan 0.000 0.426 115 G N 2.926 111.515 108.800 -0.352 0.000 2.504 115 G HA2 0.392 4.352 3.960 -0.000 0.000 0.326 115 G HA3 0.392 4.352 3.960 -0.000 0.000 0.326 115 G C -0.361 174.245 174.900 -0.490 0.000 1.073 115 G CA -0.314 44.296 45.100 -0.817 0.000 1.030 115 G HN 0.605 nan 8.290 nan 0.000 0.448 116 N N 1.277 119.701 118.700 -0.461 0.000 2.458 116 N HA 0.308 5.048 4.740 -0.000 0.000 0.271 116 N C 0.569 175.966 175.510 -0.188 0.000 1.210 116 N CA -0.437 52.455 53.050 -0.263 0.000 0.978 116 N CB 0.495 38.860 38.487 -0.203 0.000 1.206 116 N HN 0.502 nan 8.380 nan 0.000 0.536 117 K N 0.210 120.525 120.400 -0.142 0.000 3.218 117 K HA -0.155 4.165 4.320 -0.000 0.000 0.276 117 K C -0.120 176.421 176.600 -0.098 0.000 1.173 117 K CA 0.263 56.487 56.287 -0.106 0.000 0.812 117 K CB -2.399 30.062 32.500 -0.066 0.000 1.275 117 K HN 0.463 nan 8.250 nan 0.000 0.504 118 C N 1.403 120.633 119.300 -0.116 0.000 2.539 118 C HA -0.039 4.421 4.460 -0.000 0.000 0.271 118 C C 2.122 177.059 174.990 -0.087 0.000 1.412 118 C CA 0.753 59.714 59.018 -0.094 0.000 1.729 118 C CB -0.928 26.747 27.740 -0.108 0.000 1.739 118 C HN 0.620 nan 8.230 nan 0.000 0.570 119 D N 0.325 120.663 120.400 -0.103 0.000 2.305 119 D HA -0.010 4.630 4.640 -0.000 0.000 0.206 119 D C 0.695 176.951 176.300 -0.072 0.000 0.974 119 D CA 0.386 54.326 54.000 -0.101 0.000 0.871 119 D CB -0.068 40.645 40.800 -0.144 0.000 0.947 119 D HN 0.393 nan 8.370 nan 0.000 0.516 120 L N 0.745 121.932 121.223 -0.061 0.000 2.417 120 L HA 0.285 4.624 4.340 -0.000 0.000 0.268 120 L C 1.476 178.330 176.870 -0.026 0.000 1.158 120 L CA -0.322 54.496 54.840 -0.036 0.000 0.819 120 L CB 1.283 43.328 42.059 -0.023 0.000 1.112 120 L HN -0.031 nan 8.230 nan 0.000 0.458 121 A N 2.329 125.138 122.820 -0.018 0.000 2.195 121 A HA 0.271 4.591 4.320 -0.000 0.000 0.210 121 A C 1.348 178.929 177.584 -0.005 0.000 1.165 121 A CA 0.613 52.642 52.037 -0.013 0.000 0.806 121 A CB -0.036 18.957 19.000 -0.012 0.000 0.847 121 A HN 0.730 nan 8.150 nan 0.000 0.482 122 A N 0.799 123.618 122.820 -0.000 0.000 3.118 122 A HA 0.361 4.681 4.320 -0.000 0.000 0.256 122 A C 0.658 178.248 177.584 0.010 0.000 1.667 122 A CA -0.449 51.592 52.037 0.006 0.000 1.338 122 A CB -0.790 18.217 19.000 0.011 0.000 1.127 122 A HN 0.458 nan 8.150 nan 0.000 0.634 123 R N 0.727 121.231 120.500 0.007 0.000 2.489 123 R HA 0.182 4.522 4.340 -0.000 0.000 0.287 123 R C 0.804 177.109 176.300 0.008 0.000 1.053 123 R CA 1.073 57.180 56.100 0.011 0.000 1.036 123 R CB 0.445 30.749 30.300 0.007 0.000 0.966 123 R HN 0.476 nan 8.270 nan 0.000 0.432 124 T N -0.303 114.259 114.554 0.014 0.000 3.003 124 T HA 0.191 4.541 4.350 -0.000 0.000 0.261 124 T C 0.043 174.719 174.700 -0.039 0.000 1.003 124 T CA -0.300 61.800 62.100 0.000 0.000 0.917 124 T CB 0.548 69.428 68.868 0.021 0.000 1.084 124 T HN 0.210 nan 8.240 nan 0.000 0.522 125 V N 2.676 122.560 119.914 -0.050 0.000 2.483 125 V HA 0.469 4.588 4.120 -0.000 0.000 0.297 125 V C -0.693 175.323 176.094 -0.131 0.000 1.027 125 V CA -1.073 61.118 62.300 -0.182 0.000 0.855 125 V CB 1.789 33.451 31.823 -0.269 0.000 0.995 125 V HN 0.265 nan 8.190 nan 0.000 0.424 126 E N 2.231 122.330 120.200 -0.168 0.000 2.354 126 E HA 0.276 4.626 4.350 -0.000 0.000 0.269 126 E C 1.140 177.681 176.600 -0.099 0.000 1.036 126 E CA -0.122 56.220 56.400 -0.097 0.000 0.876 126 E CB 1.531 31.180 29.700 -0.085 0.000 1.009 126 E HN 0.607 nan 8.360 nan 0.000 0.416 127 S N 2.349 118.053 115.700 0.006 0.000 2.387 127 S HA -0.252 4.218 4.470 -0.000 0.000 0.230 127 S C 1.738 176.327 174.600 -0.018 0.000 1.035 127 S CA 1.750 60.008 58.200 0.096 0.000 1.014 127 S CB -0.070 63.226 63.200 0.159 0.000 0.836 127 S HN 0.400 nan 8.310 nan 0.000 0.466 128 R N 1.607 122.083 120.500 -0.040 0.000 2.081 128 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 128 R C 2.229 178.463 176.300 -0.110 0.000 1.131 128 R CA 1.662 57.729 56.100 -0.055 0.000 0.960 128 R CB -0.654 29.623 30.300 -0.039 0.000 0.856 128 R HN 0.486 nan 8.270 nan 0.000 0.436 129 Q N -0.655 119.050 119.800 -0.159 0.000 2.084 129 Q HA -0.067 4.272 4.340 -0.000 0.000 0.202 129 Q C 2.090 177.984 176.000 -0.177 0.000 0.978 129 Q CA 1.610 57.313 55.803 -0.168 0.000 0.844 129 Q CB -0.191 28.395 28.738 -0.253 0.000 0.898 129 Q HN 0.476 nan 8.270 nan 0.000 0.426 130 A N 0.765 123.360 122.820 -0.375 0.000 1.930 130 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 130 A C 2.036 179.338 177.584 -0.470 0.000 1.175 130 A CA 1.557 53.328 52.037 -0.443 0.000 0.627 130 A CB -0.431 18.009 19.000 -0.933 0.000 0.815 130 A HN 0.223 nan 8.150 nan 0.000 0.443 131 Q N 0.327 119.897 119.800 -0.384 0.000 2.124 131 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 131 Q C 1.321 177.258 176.000 -0.104 0.000 0.977 131 Q CA 2.070 57.786 55.803 -0.143 0.000 0.850 131 Q CB -0.296 28.438 28.738 -0.005 0.000 0.901 131 Q HN 0.627 nan 8.270 nan 0.000 0.429 132 D N -0.433 119.899 120.400 -0.113 0.000 2.117 132 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 132 D C 1.786 177.982 176.300 -0.175 0.000 0.987 132 D CA 0.892 54.829 54.000 -0.105 0.000 0.829 132 D CB -0.264 40.486 40.800 -0.083 0.000 0.961 132 D HN 0.257 nan 8.370 nan 0.000 0.460 133 L N 0.964 122.053 121.223 -0.223 0.000 2.046 133 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 133 L C 2.127 178.679 176.870 -0.530 0.000 1.077 133 L CA 1.696 56.267 54.840 -0.448 0.000 0.747 133 L CB -0.692 41.105 42.059 -0.436 0.000 0.896 133 L HN -0.033 nan 8.230 nan 0.000 0.432 134 A N -0.429 122.245 122.820 -0.243 0.000 1.902 134 A HA -0.219 4.100 4.320 -0.000 0.000 0.217 134 A C 2.424 179.985 177.584 -0.038 0.000 1.181 134 A CA 1.795 53.796 52.037 -0.060 0.000 0.623 134 A CB -0.557 18.488 19.000 0.075 0.000 0.818 134 A HN 0.496 nan 8.150 nan 0.000 0.443 135 R N 0.133 120.597 120.500 -0.061 0.000 2.096 135 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 135 R C 2.569 178.842 176.300 -0.045 0.000 1.127 135 R CA 1.640 57.723 56.100 -0.027 0.000 0.968 135 R CB -0.430 29.853 30.300 -0.028 0.000 0.861 135 R HN 0.730 nan 8.270 nan 0.000 0.440 136 S N -0.194 115.418 115.700 -0.147 0.000 2.447 136 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 136 S C 1.370 175.979 174.600 0.015 0.000 1.006 136 S CA 0.805 58.927 58.200 -0.131 0.000 0.957 136 S CB -0.167 62.880 63.200 -0.254 0.000 0.773 136 S HN 0.296 nan 8.310 nan 0.000 0.507 137 Y N 1.477 121.759 120.300 -0.031 0.000 2.478 137 Y HA 0.426 4.976 4.550 -0.000 0.000 0.261 137 Y C 1.983 177.886 175.900 0.004 0.000 1.127 137 Y CA -0.981 57.106 58.100 -0.022 0.000 1.288 137 Y CB -0.653 37.788 38.460 -0.031 0.000 1.084 137 Y HN 0.397 nan 8.280 nan 0.000 0.530 138 G N 1.549 110.442 108.800 0.156 0.000 2.182 138 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 138 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 138 G C 0.118 175.087 174.900 0.115 0.000 1.042 138 G CA 0.476 45.641 45.100 0.108 0.000 0.775 138 G HN 0.483 nan 8.290 nan 0.000 0.501 139 I N -3.066 117.586 120.570 0.138 0.000 3.002 139 I HA 0.878 5.048 4.170 -0.000 0.000 0.310 139 I C -2.391 173.804 176.117 0.130 0.000 1.087 139 I CA -3.227 58.152 61.300 0.132 0.000 1.017 139 I CB 2.413 40.507 38.000 0.156 0.000 1.226 139 I HN -0.069 nan 8.210 nan 0.000 0.443 140 P HA 0.169 nan 4.420 nan 0.000 0.276 140 P C -1.802 175.611 177.300 0.188 0.000 1.244 140 P CA 0.075 63.248 63.100 0.122 0.000 0.801 140 P CB 0.822 32.565 31.700 0.070 0.000 1.006 141 Y N 2.163 122.491 120.300 0.048 0.000 2.328 141 Y HA 0.563 5.113 4.550 -0.000 0.000 0.336 141 Y C -0.921 174.994 175.900 0.025 0.000 0.960 141 Y CA -1.258 56.879 58.100 0.063 0.000 1.134 141 Y CB 0.761 39.273 38.460 0.087 0.000 1.166 141 Y HN 0.190 nan 8.280 nan 0.000 0.464 142 I N 6.329 126.629 120.570 -0.450 0.000 2.447 142 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 142 I C -0.699 175.034 176.117 -0.640 0.000 1.023 142 I CA -0.816 60.193 61.300 -0.485 0.000 1.083 142 I CB 1.946 39.797 38.000 -0.248 0.000 1.245 142 I HN 0.547 nan 8.210 nan 0.000 0.434 143 E N 4.678 124.512 120.200 -0.611 0.000 2.249 143 E HA 0.465 4.815 4.350 -0.000 0.000 0.280 143 E C -0.393 176.036 176.600 -0.285 0.000 1.016 143 E CA -0.315 55.816 56.400 -0.447 0.000 0.830 143 E CB 1.963 31.465 29.700 -0.330 0.000 1.081 143 E HN 0.677 nan 8.360 nan 0.000 0.395 144 T N -1.199 113.207 114.554 -0.247 0.000 2.838 144 T HA 0.538 4.888 4.350 -0.000 0.000 0.292 144 T C -0.578 174.019 174.700 -0.172 0.000 1.113 144 T CA -0.943 61.041 62.100 -0.194 0.000 1.008 144 T CB 1.839 70.594 68.868 -0.189 0.000 1.259 144 T HN 0.229 nan 8.240 nan 0.000 0.520 145 S N -0.615 114.991 115.700 -0.157 0.000 2.737 145 S HA 0.583 5.052 4.470 -0.000 0.000 0.269 145 S C 0.979 175.472 174.600 -0.178 0.000 1.150 145 S CA -0.114 57.982 58.200 -0.173 0.000 1.077 145 S CB 0.542 63.632 63.200 -0.184 0.000 1.075 145 S HN 1.199 nan 8.310 nan 0.000 0.476 146 A N 4.601 127.332 122.820 -0.148 0.000 2.070 146 A HA -0.010 4.310 4.320 -0.000 0.000 0.220 146 A C 1.944 179.375 177.584 -0.255 0.000 1.159 146 A CA 1.575 53.566 52.037 -0.077 0.000 0.656 146 A CB -0.326 18.722 19.000 0.080 0.000 0.800 146 A HN 0.797 nan 8.150 nan 0.000 0.453 147 K N -0.319 119.689 120.400 -0.653 0.000 2.044 147 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 147 K C 1.907 178.183 176.600 -0.540 0.000 1.049 147 K CA 1.810 57.373 56.287 -1.206 0.000 0.945 147 K CB -0.188 31.558 32.500 -1.257 0.000 0.724 147 K HN 0.527 nan 8.250 nan 0.000 0.440 148 T N -2.542 111.808 114.554 -0.340 0.000 3.060 148 T HA 0.231 4.580 4.350 -0.000 0.000 0.249 148 T C 0.647 175.264 174.700 -0.138 0.000 1.079 148 T CA -0.087 61.892 62.100 -0.202 0.000 1.013 148 T CB 0.063 68.833 68.868 -0.164 0.000 0.975 148 T HN 0.360 nan 8.240 nan 0.000 0.518 149 R N -0.544 119.873 120.500 -0.137 0.000 3.728 149 R HA -0.120 4.220 4.340 -0.000 0.000 0.478 149 R C 0.075 176.320 176.300 -0.092 0.000 0.932 149 R CA 0.833 56.877 56.100 -0.094 0.000 1.317 149 R CB -1.604 28.656 30.300 -0.066 0.000 1.987 149 R HN 0.465 nan 8.270 nan 0.000 0.509 150 Q N 1.210 120.946 119.800 -0.107 0.000 2.247 150 Q HA 0.073 4.413 4.340 -0.000 0.000 0.288 150 Q C 1.299 177.233 176.000 -0.111 0.000 1.079 150 Q CA 1.973 57.716 55.803 -0.101 0.000 0.932 150 Q CB 0.556 29.230 28.738 -0.107 0.000 1.133 150 Q HN 0.462 nan 8.270 nan 0.000 0.377 151 G N 3.197 111.935 108.800 -0.103 0.000 2.196 151 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.268 151 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.268 151 G C 0.823 175.648 174.900 -0.124 0.000 0.975 151 G CA 0.556 45.584 45.100 -0.119 0.000 0.648 151 G HN 0.549 nan 8.290 nan 0.000 0.538 152 V N 0.215 120.069 119.914 -0.101 0.000 2.261 152 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 152 V C 2.551 178.599 176.094 -0.077 0.000 1.047 152 V CA 2.848 65.112 62.300 -0.060 0.000 1.015 152 V CB -0.543 31.262 31.823 -0.030 0.000 0.642 152 V HN 0.598 nan 8.190 nan 0.000 0.446 153 E N -0.307 119.786 120.200 -0.178 0.000 2.077 153 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 153 E C 2.058 178.418 176.600 -0.400 0.000 0.989 153 E CA 1.400 57.530 56.400 -0.450 0.000 0.800 153 E CB -0.223 29.323 29.700 -0.256 0.000 0.746 153 E HN 0.574 nan 8.360 nan 0.000 0.452 154 D N 0.371 120.676 120.400 -0.160 0.000 2.116 154 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 154 D C 1.854 178.093 176.300 -0.103 0.000 0.998 154 D CA 1.635 55.586 54.000 -0.081 0.000 0.836 154 D CB -0.151 40.605 40.800 -0.074 0.000 0.951 154 D HN 0.157 nan 8.370 nan 0.000 0.449 155 A N -0.497 122.226 122.820 -0.162 0.000 1.858 155 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 155 A C 2.338 179.785 177.584 -0.229 0.000 1.190 155 A CA 1.428 53.331 52.037 -0.224 0.000 0.617 155 A CB -1.257 17.539 19.000 -0.341 0.000 0.827 155 A HN 0.302 nan 8.150 nan 0.000 0.443 156 F N -1.468 118.349 119.950 -0.221 0.000 2.134 156 F HA -0.160 4.366 4.527 -0.000 0.000 0.299 156 F C 2.298 178.084 175.800 -0.023 0.000 1.097 156 F CA 1.523 59.418 58.000 -0.175 0.000 1.264 156 F CB -0.635 38.196 39.000 -0.281 0.000 1.001 156 F HN 0.275 nan 8.300 nan 0.000 0.479 157 Y N -0.316 120.052 120.300 0.114 0.000 2.373 157 Y HA -0.114 4.436 4.550 -0.000 0.000 0.293 157 Y C 2.616 178.500 175.900 -0.025 0.000 1.129 157 Y CA 0.891 59.004 58.100 0.021 0.000 1.226 157 Y CB -1.870 36.598 38.460 0.014 0.000 1.000 157 Y HN -0.002 nan 8.280 nan 0.000 0.549 158 T N 0.607 115.229 114.554 0.113 0.000 2.821 158 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 158 T C 2.059 176.769 174.700 0.017 0.000 1.046 158 T CA 1.066 63.193 62.100 0.044 0.000 1.139 158 T CB -0.547 68.326 68.868 0.009 0.000 0.871 158 T HN 0.170 nan 8.240 nan 0.000 0.454 159 L N 1.432 122.658 121.223 0.005 0.000 2.083 159 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 159 L C 2.369 179.210 176.870 -0.049 0.000 1.083 159 L CA 1.463 56.294 54.840 -0.015 0.000 0.752 159 L CB -0.762 41.279 42.059 -0.031 0.000 0.899 159 L HN 0.065 nan 8.230 nan 0.000 0.433 160 V N 0.031 119.906 119.914 -0.066 0.000 2.343 160 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 160 V C 2.720 178.643 176.094 -0.285 0.000 1.051 160 V CA 2.043 64.169 62.300 -0.289 0.000 1.036 160 V CB -0.707 30.948 31.823 -0.281 0.000 0.654 160 V HN 0.466 nan 8.190 nan 0.000 0.451 161 R N -0.178 120.250 120.500 -0.119 0.000 2.120 161 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 161 R C 2.229 178.516 176.300 -0.021 0.000 1.123 161 R CA 1.523 57.585 56.100 -0.063 0.000 0.975 161 R CB -0.266 30.027 30.300 -0.013 0.000 0.866 161 R HN 0.645 nan 8.270 nan 0.000 0.446 162 E N 0.493 120.689 120.200 -0.008 0.000 2.107 162 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 162 E C 1.999 178.641 176.600 0.070 0.000 0.982 162 E CA 0.845 57.271 56.400 0.043 0.000 0.809 162 E CB -0.006 29.721 29.700 0.046 0.000 0.756 162 E HN 0.341 nan 8.360 nan 0.000 0.459 163 I N 0.725 121.303 120.570 0.014 0.000 2.353 163 I HA -0.209 3.960 4.170 -0.000 0.000 0.248 163 I C 2.682 178.895 176.117 0.159 0.000 1.119 163 I CA 0.770 62.112 61.300 0.070 0.000 1.417 163 I CB -0.182 37.852 38.000 0.057 0.000 1.078 163 I HN -0.001 nan 8.210 nan 0.000 0.421 164 R N 0.692 121.242 120.500 0.084 0.000 2.096 164 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 164 R C 1.988 178.369 176.300 0.136 0.000 1.127 164 R CA 1.221 57.417 56.100 0.160 0.000 0.968 164 R CB 0.117 30.461 30.300 0.073 0.000 0.861 164 R HN 0.304 nan 8.270 nan 0.000 0.440 165 Q N -0.625 119.239 119.800 0.107 0.000 2.403 165 Q HA -0.003 4.337 4.340 -0.000 0.000 0.203 165 Q C 0.378 176.444 176.000 0.111 0.000 0.932 165 Q CA 0.360 56.218 55.803 0.091 0.000 0.945 165 Q CB 0.123 28.900 28.738 0.065 0.000 1.045 165 Q HN 0.424 nan 8.270 nan 0.000 0.511 166 H N 0.000 119.105 119.070 0.058 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 166 H CA 0.000 56.083 56.048 0.058 0.000 1.023 166 H CB 0.000 29.803 29.762 0.068 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496