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 1xd2_1_A 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 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 T N 1.498 116.024 114.554 -0.046 0.000 2.909 2 T HA 0.390 4.739 4.350 -0.000 0.000 0.289 2 T C -0.606 173.964 174.700 -0.217 0.000 1.005 2 T CA -0.402 61.594 62.100 -0.173 0.000 1.084 2 T CB 1.472 70.187 68.868 -0.256 0.000 0.975 2 T HN 0.590 nan 8.240 nan 0.000 0.509 3 E N 1.613 121.622 120.200 -0.318 0.000 2.179 3 E HA 0.312 4.662 4.350 -0.000 0.000 0.275 3 E C -1.597 174.783 176.600 -0.367 0.000 0.945 3 E CA -0.635 55.639 56.400 -0.210 0.000 0.792 3 E CB 0.910 30.541 29.700 -0.115 0.000 1.125 3 E HN 0.597 nan 8.360 nan 0.000 0.397 4 Y N 2.499 122.802 120.300 0.005 0.000 2.326 4 Y HA 0.294 4.844 4.550 -0.000 0.000 0.329 4 Y C -0.113 175.786 175.900 -0.003 0.000 0.973 4 Y CA -0.846 57.256 58.100 0.002 0.000 1.162 4 Y CB 1.648 40.120 38.460 0.021 0.000 1.147 4 Y HN 0.198 nan 8.280 nan 0.000 0.456 5 K N 5.515 125.970 120.400 0.092 0.000 2.263 5 K HA 0.458 4.778 4.320 -0.000 0.000 0.282 5 K C -1.050 175.538 176.600 -0.021 0.000 1.089 5 K CA -0.221 56.083 56.287 0.029 0.000 0.907 5 K CB 0.696 33.181 32.500 -0.025 0.000 1.148 5 K HN 0.566 nan 8.250 nan 0.000 0.470 6 L N 3.209 124.445 121.223 0.022 0.000 2.317 6 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 6 L C -0.304 176.553 176.870 -0.020 0.000 1.024 6 L CA -1.263 53.562 54.840 -0.025 0.000 0.810 6 L CB 1.572 43.703 42.059 0.121 0.000 1.240 6 L HN 0.197 nan 8.230 nan 0.000 0.427 7 V N 3.433 123.249 119.914 -0.163 0.000 2.495 7 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 7 V C -0.036 176.106 176.094 0.080 0.000 1.031 7 V CA -0.724 61.573 62.300 -0.005 0.000 0.871 7 V CB 2.119 33.932 31.823 -0.017 0.000 0.988 7 V HN 0.433 nan 8.190 nan 0.000 0.432 8 V N 5.889 125.870 119.914 0.112 0.000 2.350 8 V HA 0.565 4.685 4.120 -0.000 0.000 0.276 8 V C 0.097 176.210 176.094 0.032 0.000 1.028 8 V CA -0.386 61.952 62.300 0.064 0.000 0.860 8 V CB 1.323 33.191 31.823 0.074 0.000 0.990 8 V HN 0.770 nan 8.190 nan 0.000 0.453 9 V N 2.148 122.054 119.914 -0.014 0.000 3.113 9 V HA 1.165 5.285 4.120 -0.000 0.000 0.316 9 V C 0.119 175.966 176.094 -0.412 0.000 1.125 9 V CA -0.112 62.083 62.300 -0.176 0.000 1.026 9 V CB 1.645 33.408 31.823 -0.100 0.000 1.080 9 V HN 1.490 nan 8.190 nan 0.000 0.444 10 G N -0.097 108.143 108.800 -0.933 0.000 2.326 10 G HA2 0.582 4.541 3.960 -0.000 0.000 0.413 10 G HA3 0.582 4.541 3.960 -0.000 0.000 0.413 10 G C -0.349 174.278 174.900 -0.455 0.000 1.444 10 G CA -0.124 44.444 45.100 -0.888 0.000 1.002 10 G HN 2.067 nan 8.290 nan 0.000 0.649 11 A N -0.274 122.532 122.820 -0.024 0.000 2.507 11 A HA 0.628 4.948 4.320 -0.000 0.000 0.235 11 A C 1.448 179.083 177.584 0.085 0.000 1.070 11 A CA 1.155 53.300 52.037 0.180 0.000 0.768 11 A CB 0.041 19.172 19.000 0.218 0.000 1.011 11 A HN 2.410 nan 8.150 nan 0.000 0.502 12 G N -0.728 108.137 108.800 0.108 0.000 2.491 12 G HA2 0.509 4.469 3.960 -0.000 0.000 0.238 12 G HA3 0.509 4.469 3.960 -0.000 0.000 0.238 12 G C 1.261 176.161 174.900 0.002 0.000 1.277 12 G CA 0.362 45.517 45.100 0.092 0.000 0.851 12 G HN 2.342 nan 8.290 nan 0.000 0.573 13 G N -0.319 108.439 108.800 -0.069 0.000 2.225 13 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 13 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 13 G C 1.442 176.288 174.900 -0.090 0.000 0.988 13 G CA 1.008 45.972 45.100 -0.226 0.000 0.625 13 G HN 1.923 nan 8.290 nan 0.000 0.527 14 V N -1.777 118.127 119.914 -0.018 0.000 2.759 14 V HA 0.445 4.564 4.120 -0.000 0.000 0.256 14 V C 2.072 178.159 176.094 -0.012 0.000 1.080 14 V CA 2.079 64.379 62.300 -0.000 0.000 1.101 14 V CB -0.501 31.339 31.823 0.027 0.000 0.698 14 V HN 2.349 nan 8.190 nan 0.000 0.477 15 G N -0.197 108.607 108.800 0.007 0.000 2.148 15 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.157 15 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.157 15 G C 0.530 175.450 174.900 0.032 0.000 1.012 15 G CA 0.218 45.338 45.100 0.032 0.000 0.677 15 G HN 0.457 nan 8.290 nan 0.000 0.506 16 K N 0.534 120.948 120.400 0.024 0.000 2.074 16 K HA -0.090 4.230 4.320 -0.000 0.000 0.209 16 K C 2.495 179.124 176.600 0.049 0.000 1.048 16 K CA 1.815 58.116 56.287 0.024 0.000 0.926 16 K CB -0.192 32.315 32.500 0.011 0.000 0.713 16 K HN 0.336 nan 8.250 nan 0.000 0.444 17 S N 0.596 116.327 115.700 0.052 0.000 2.414 17 S HA -0.030 4.440 4.470 -0.000 0.000 0.227 17 S C 2.095 176.696 174.600 0.001 0.000 1.022 17 S CA 0.874 59.092 58.200 0.030 0.000 0.958 17 S CB -0.035 63.193 63.200 0.048 0.000 0.797 17 S HN 0.417 nan 8.310 nan 0.000 0.493 18 A N 1.778 124.619 122.820 0.035 0.000 1.873 18 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 18 A C 2.083 179.714 177.584 0.077 0.000 1.186 18 A CA 1.034 53.105 52.037 0.057 0.000 0.616 18 A CB -0.758 18.346 19.000 0.174 0.000 0.823 18 A HN 0.426 nan 8.150 nan 0.000 0.442 19 L N -0.654 120.621 121.223 0.086 0.000 2.012 19 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 19 L C 2.847 179.799 176.870 0.136 0.000 1.073 19 L CA 1.900 56.816 54.840 0.126 0.000 0.748 19 L CB -1.028 41.107 42.059 0.127 0.000 0.891 19 L HN 0.362 nan 8.230 nan 0.000 0.431 20 T N 0.164 114.766 114.554 0.080 0.000 2.652 20 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 20 T C 1.860 176.373 174.700 -0.311 0.000 1.039 20 T CA 1.539 63.562 62.100 -0.127 0.000 1.153 20 T CB -0.253 68.506 68.868 -0.183 0.000 0.863 20 T HN 0.199 nan 8.240 nan 0.000 0.428 21 I N 0.953 121.375 120.570 -0.247 0.000 2.493 21 I HA -0.125 4.045 4.170 -0.000 0.000 0.254 21 I C 2.698 178.761 176.117 -0.090 0.000 1.160 21 I CA 0.831 62.008 61.300 -0.205 0.000 1.445 21 I CB -0.280 37.656 38.000 -0.107 0.000 1.086 21 I HN 0.161 nan 8.210 nan 0.000 0.433 22 Q N 1.215 120.986 119.800 -0.048 0.000 2.119 22 Q HA -0.193 4.147 4.340 -0.000 0.000 0.201 22 Q C 2.031 177.993 176.000 -0.062 0.000 0.972 22 Q CA 1.694 57.492 55.803 -0.008 0.000 0.847 22 Q CB -0.309 28.447 28.738 0.031 0.000 0.903 22 Q HN 0.466 nan 8.270 nan 0.000 0.433 23 L N -0.523 120.610 121.223 -0.150 0.000 2.027 23 L HA -0.069 4.270 4.340 -0.000 0.000 0.206 23 L C 1.888 178.641 176.870 -0.195 0.000 1.074 23 L CA 1.399 56.090 54.840 -0.250 0.000 0.745 23 L CB -0.395 41.291 42.059 -0.622 0.000 0.898 23 L HN 0.258 nan 8.230 nan 0.000 0.433 24 I N -0.743 119.700 120.570 -0.212 0.000 2.233 24 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 24 I C 2.007 178.097 176.117 -0.045 0.000 1.093 24 I CA 1.408 62.630 61.300 -0.130 0.000 1.380 24 I CB -1.018 36.883 38.000 -0.165 0.000 1.067 24 I HN 0.459 nan 8.210 nan 0.000 0.413 25 Q N -0.437 119.349 119.800 -0.024 0.000 2.217 25 Q HA 0.128 4.468 4.340 -0.000 0.000 0.217 25 Q C -0.341 175.696 176.000 0.062 0.000 0.844 25 Q CA -0.144 55.678 55.803 0.031 0.000 0.957 25 Q CB 0.544 29.320 28.738 0.064 0.000 1.127 25 Q HN 0.358 nan 8.270 nan 0.000 0.503 26 N N 0.753 119.479 118.700 0.043 0.000 2.725 26 N HA -0.219 4.520 4.740 -0.000 0.000 0.249 26 N C -1.076 174.511 175.510 0.129 0.000 1.103 26 N CA 1.042 54.126 53.050 0.057 0.000 0.707 26 N CB -1.228 37.285 38.487 0.043 0.000 1.043 26 N HN 0.425 nan 8.380 nan 0.000 0.553 27 H N -0.654 118.434 119.070 0.029 0.000 2.637 27 H HA 0.583 5.138 4.556 -0.000 0.000 0.363 27 H C -1.382 174.018 175.328 0.121 0.000 1.131 27 H CA -1.067 55.016 56.048 0.058 0.000 1.183 27 H CB 0.652 30.427 29.762 0.023 0.000 1.637 27 H HN 0.031 nan 8.280 nan 0.000 0.531 28 F N 5.933 125.497 119.950 -0.643 0.000 2.415 28 F HA 0.433 4.960 4.527 -0.000 0.000 0.348 28 F C -1.103 174.309 175.800 -0.647 0.000 1.119 28 F CA -0.994 56.719 58.000 -0.480 0.000 1.069 28 F CB 0.813 39.668 39.000 -0.241 0.000 1.124 28 F HN 0.351 nan 8.300 nan 0.000 0.472 29 V N 7.252 126.577 119.914 -0.981 0.000 2.372 29 V HA 0.065 4.184 4.120 -0.000 0.000 0.261 29 V C 0.894 176.317 176.094 -1.119 0.000 1.055 29 V CA -0.187 61.651 62.300 -0.770 0.000 0.930 29 V CB 0.777 32.376 31.823 -0.372 0.000 1.031 29 V HN 0.786 nan 8.190 nan 0.000 0.479 30 D N 3.112 123.056 120.400 -0.759 0.000 2.194 30 D HA -0.023 4.617 4.640 -0.000 0.000 0.204 30 D C 0.886 177.051 176.300 -0.225 0.000 0.964 30 D CA 0.663 54.352 54.000 -0.517 0.000 0.846 30 D CB 0.650 41.341 40.800 -0.182 0.000 0.962 30 D HN 0.692 nan 8.370 nan 0.000 0.490 31 E N -0.478 119.629 120.200 -0.154 0.000 2.318 31 E HA 0.106 4.456 4.350 -0.000 0.000 0.265 31 E C -0.775 175.835 176.600 0.017 0.000 1.069 31 E CA -0.563 55.813 56.400 -0.041 0.000 0.893 31 E CB 1.308 30.989 29.700 -0.031 0.000 1.076 31 E HN 0.055 nan 8.360 nan 0.000 0.414 32 Y N 1.667 121.930 120.300 -0.061 0.000 2.335 32 Y HA 0.235 4.785 4.550 -0.000 0.000 0.338 32 Y C -1.256 174.629 175.900 -0.025 0.000 0.977 32 Y CA -0.818 57.256 58.100 -0.044 0.000 1.114 32 Y CB 1.008 39.454 38.460 -0.024 0.000 1.182 32 Y HN 0.308 nan 8.280 nan 0.000 0.463 33 D N 8.232 128.250 120.400 -0.636 0.000 2.686 33 D HA 0.243 4.883 4.640 -0.000 0.000 0.249 33 D C -2.783 173.128 176.300 -0.649 0.000 1.260 33 D CA -1.267 52.375 54.000 -0.596 0.000 0.910 33 D CB 2.032 42.682 40.800 -0.250 0.000 1.323 33 D HN 0.394 nan 8.370 nan 0.000 0.561 34 P HA 0.036 nan 4.420 nan 0.000 0.261 34 P C -0.098 177.123 177.300 -0.131 0.000 1.183 34 P CA 0.317 63.240 63.100 -0.295 0.000 0.761 34 P CB 0.526 32.131 31.700 -0.159 0.000 0.785 35 T N 2.721 117.250 114.554 -0.041 0.000 2.882 35 T HA 0.279 4.629 4.350 -0.000 0.000 0.287 35 T C 1.406 176.091 174.700 -0.025 0.000 1.014 35 T CA -0.130 61.957 62.100 -0.022 0.000 1.049 35 T CB 0.782 69.655 68.868 0.008 0.000 1.001 35 T HN 0.241 nan 8.240 nan 0.000 0.525 36 I N 0.000 120.550 120.570 -0.034 0.000 3.632 36 I HA 0.238 4.407 4.170 -0.000 0.000 0.246 36 I C 0.257 176.327 176.117 -0.078 0.000 1.125 36 I CA -0.141 61.139 61.300 -0.034 0.000 1.519 36 I CB 0.552 38.540 38.000 -0.019 0.000 1.555 36 I HN 0.749 nan 8.210 nan 0.000 0.452 37 E N 0.650 120.799 120.200 -0.085 0.000 2.506 37 E HA 0.367 4.717 4.350 -0.000 0.000 0.308 37 E C -1.953 174.606 176.600 -0.068 0.000 0.931 37 E CA -0.758 55.533 56.400 -0.182 0.000 0.800 37 E CB 1.646 31.273 29.700 -0.123 0.000 1.292 37 E HN -0.082 nan 8.360 nan 0.000 0.401 38 D N 1.314 121.673 120.400 -0.068 0.000 2.756 38 D HA 0.430 5.070 4.640 -0.000 0.000 0.226 38 D C -1.332 174.955 176.300 -0.023 0.000 1.186 38 D CA -0.590 53.376 54.000 -0.057 0.000 0.845 38 D CB 2.419 43.196 40.800 -0.038 0.000 1.610 38 D HN 0.297 nan 8.370 nan 0.000 0.465 39 S N 0.809 116.376 115.700 -0.222 0.000 2.521 39 S HA 0.693 5.162 4.470 -0.000 0.000 0.295 39 S C -1.683 172.665 174.600 -0.420 0.000 1.098 39 S CA -0.520 57.612 58.200 -0.114 0.000 0.999 39 S CB 0.486 63.689 63.200 0.005 0.000 1.034 39 S HN 0.284 nan 8.310 nan 0.000 0.483 40 Y N 1.794 122.122 120.300 0.046 0.000 2.477 40 Y HA 0.570 5.120 4.550 -0.000 0.000 0.347 40 Y C 0.427 176.333 175.900 0.010 0.000 0.981 40 Y CA -0.973 57.136 58.100 0.016 0.000 1.033 40 Y CB 1.480 39.936 38.460 -0.006 0.000 1.245 40 Y HN 0.437 nan 8.280 nan 0.000 0.455 41 R N 2.031 122.616 120.500 0.141 0.000 2.589 41 R HA 0.571 4.911 4.340 -0.000 0.000 0.293 41 R C -1.065 175.279 176.300 0.073 0.000 0.963 41 R CA -1.100 55.051 56.100 0.085 0.000 0.905 41 R CB 2.130 32.459 30.300 0.048 0.000 1.144 41 R HN 0.646 nan 8.270 nan 0.000 0.459 42 K N 2.289 122.722 120.400 0.056 0.000 2.601 42 K HA 0.100 4.420 4.320 -0.000 0.000 0.249 42 K C -1.391 175.233 176.600 0.041 0.000 0.966 42 K CA -0.447 55.863 56.287 0.039 0.000 0.827 42 K CB 1.983 34.494 32.500 0.017 0.000 1.178 42 K HN 0.515 nan 8.250 nan 0.000 0.437 43 Q N 4.036 123.853 119.800 0.029 0.000 2.322 43 Q HA 0.408 4.748 4.340 -0.000 0.000 0.256 43 Q C -1.592 174.411 176.000 0.006 0.000 0.960 43 Q CA -0.464 55.351 55.803 0.020 0.000 0.934 43 Q CB 1.525 30.271 28.738 0.014 0.000 1.200 43 Q HN 0.463 nan 8.270 nan 0.000 0.435 44 V N 3.976 123.882 119.914 -0.014 0.000 3.087 44 V HA 0.458 4.578 4.120 -0.000 0.000 0.306 44 V C -1.484 174.547 176.094 -0.105 0.000 1.187 44 V CA -0.709 61.550 62.300 -0.067 0.000 0.999 44 V CB 2.676 34.436 31.823 -0.105 0.000 1.049 44 V HN 0.564 nan 8.190 nan 0.000 0.431 45 V N 6.935 126.773 119.914 -0.126 0.000 2.333 45 V HA 0.518 4.638 4.120 -0.000 0.000 0.274 45 V C -0.095 175.882 176.094 -0.195 0.000 1.028 45 V CA -0.168 62.062 62.300 -0.116 0.000 0.851 45 V CB 1.077 32.858 31.823 -0.070 0.000 1.000 45 V HN 0.620 nan 8.190 nan 0.000 0.456 46 I N 4.395 124.845 120.570 -0.200 0.000 2.362 46 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 46 I C -0.130 175.916 176.117 -0.120 0.000 0.994 46 I CA -0.578 60.577 61.300 -0.241 0.000 1.158 46 I CB 1.560 39.367 38.000 -0.321 0.000 1.315 46 I HN 0.563 nan 8.210 nan 0.000 0.451 47 D N 5.502 125.849 120.400 -0.090 0.000 2.689 47 D HA -0.196 4.444 4.640 -0.000 0.000 0.237 47 D C 1.166 177.447 176.300 -0.032 0.000 1.148 47 D CA 1.544 55.517 54.000 -0.045 0.000 0.656 47 D CB -1.049 39.732 40.800 -0.032 0.000 1.050 47 D HN 1.144 nan 8.370 nan 0.000 0.426 48 G N -0.422 108.357 108.800 -0.036 0.000 2.189 48 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.267 48 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.267 48 G C 0.070 174.961 174.900 -0.016 0.000 0.975 48 G CA 0.791 45.877 45.100 -0.023 0.000 0.644 48 G HN 0.537 nan 8.290 nan 0.000 0.537 49 E N 0.611 120.801 120.200 -0.017 0.000 2.171 49 E HA 0.497 4.847 4.350 -0.000 0.000 0.271 49 E C -0.437 176.162 176.600 -0.001 0.000 0.916 49 E CA -0.520 55.882 56.400 0.003 0.000 0.774 49 E CB 1.325 31.043 29.700 0.030 0.000 1.128 49 E HN 0.094 nan 8.360 nan 0.000 0.403 50 T N 2.442 117.001 114.554 0.008 0.000 2.814 50 T HA 0.181 4.530 4.350 -0.000 0.000 0.297 50 T C -0.266 174.459 174.700 0.042 0.000 0.956 50 T CA -0.251 61.853 62.100 0.007 0.000 1.123 50 T CB -0.085 68.785 68.868 0.003 0.000 0.902 50 T HN 0.445 nan 8.240 nan 0.000 0.528 51 C N 3.679 123.007 119.300 0.047 0.000 2.562 51 C HA 0.722 5.182 4.460 -0.000 0.000 0.332 51 C C -0.122 174.923 174.990 0.092 0.000 1.201 51 C CA -0.974 58.119 59.018 0.125 0.000 1.803 51 C CB 1.006 28.847 27.740 0.168 0.000 2.328 51 C HN 0.782 nan 8.230 nan 0.000 0.500 52 L N 2.976 124.269 121.223 0.118 0.000 2.353 52 L HA 0.599 4.939 4.340 -0.000 0.000 0.270 52 L C -1.019 175.923 176.870 0.121 0.000 1.003 52 L CA -0.116 54.771 54.840 0.078 0.000 0.862 52 L CB 0.318 42.397 42.059 0.033 0.000 1.221 52 L HN 0.466 nan 8.230 nan 0.000 0.430 53 L N 4.042 125.338 121.223 0.123 0.000 2.326 53 L HA 0.418 4.758 4.340 -0.000 0.000 0.278 53 L C -0.063 176.870 176.870 0.104 0.000 1.092 53 L CA 0.328 55.252 54.840 0.141 0.000 0.810 53 L CB 0.935 43.070 42.059 0.126 0.000 1.153 53 L HN 0.497 nan 8.230 nan 0.000 0.439 54 D N 4.706 125.172 120.400 0.110 0.000 2.464 54 D HA 0.336 4.976 4.640 -0.000 0.000 0.243 54 D C -0.312 176.062 176.300 0.123 0.000 1.104 54 D CA -0.102 53.955 54.000 0.094 0.000 0.883 54 D CB 1.204 42.039 40.800 0.058 0.000 1.050 54 D HN 0.294 nan 8.370 nan 0.000 0.524 55 I N 3.292 123.957 120.570 0.158 0.000 2.297 55 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 55 I C 0.187 176.469 176.117 0.275 0.000 1.033 55 I CA -0.495 60.925 61.300 0.201 0.000 1.253 55 I CB 0.941 39.029 38.000 0.146 0.000 1.396 55 I HN 0.078 nan 8.210 nan 0.000 0.476 56 L N 5.850 127.229 121.223 0.261 0.000 2.257 56 L HA 0.355 4.695 4.340 -0.000 0.000 0.290 56 L C -0.262 176.740 176.870 0.221 0.000 1.044 56 L CA -0.462 54.588 54.840 0.350 0.000 0.810 56 L CB 0.810 43.189 42.059 0.533 0.000 1.193 56 L HN 0.501 nan 8.230 nan 0.000 0.425 57 D N 2.598 123.097 120.400 0.165 0.000 2.249 57 D HA 0.325 4.965 4.640 -0.000 0.000 0.246 57 D C -0.057 176.170 176.300 -0.122 0.000 1.114 57 D CA -0.047 54.004 54.000 0.085 0.000 0.854 57 D CB 1.331 42.257 40.800 0.210 0.000 1.132 57 D HN 0.577 nan 8.370 nan 0.000 0.461 58 T N 0.215 114.707 114.554 -0.104 0.000 2.950 58 T HA 0.807 5.157 4.350 -0.000 0.000 0.288 58 T C -0.169 174.494 174.700 -0.061 0.000 1.035 58 T CA -1.024 60.976 62.100 -0.167 0.000 1.028 58 T CB 1.582 70.392 68.868 -0.096 0.000 1.109 58 T HN 0.322 nan 8.240 nan 0.000 0.514 59 A N 0.124 122.918 122.820 -0.044 0.000 2.301 59 A HA 0.701 5.020 4.320 -0.000 0.000 0.312 59 A C 1.174 178.800 177.584 0.070 0.000 1.182 59 A CA -0.458 51.591 52.037 0.020 0.000 0.826 59 A CB 0.467 19.477 19.000 0.015 0.000 1.134 59 A HN 1.229 nan 8.150 nan 0.000 0.501 60 G N 1.008 109.871 108.800 0.105 0.000 3.088 60 G HA2 0.229 4.189 3.960 -0.000 0.000 0.217 60 G HA3 0.229 4.189 3.960 -0.000 0.000 0.217 60 G C 0.398 175.419 174.900 0.202 0.000 1.159 60 G CA -0.158 45.057 45.100 0.192 0.000 0.760 60 G HN 0.743 nan 8.290 nan 0.000 0.550 61 Q N 0.441 120.320 119.800 0.132 0.000 2.312 61 Q HA 0.246 4.586 4.340 -0.000 0.000 0.236 61 Q C 0.564 176.611 176.000 0.079 0.000 0.965 61 Q CA -0.621 55.243 55.803 0.102 0.000 0.894 61 Q CB 1.462 30.251 28.738 0.084 0.000 1.225 61 Q HN 0.290 nan 8.270 nan 0.000 0.478 62 E N 1.091 121.324 120.200 0.054 0.000 2.085 62 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 62 E C 0.737 177.357 176.600 0.033 0.000 0.994 62 E CA 1.553 57.973 56.400 0.033 0.000 0.801 62 E CB 0.324 30.035 29.700 0.018 0.000 0.743 62 E HN 0.602 nan 8.360 nan 0.000 0.453 63 E N -0.019 120.202 120.200 0.035 0.000 2.331 63 E HA -0.143 4.207 4.350 -0.000 0.000 0.199 63 E C 1.345 177.966 176.600 0.035 0.000 1.008 63 E CA 1.055 57.474 56.400 0.031 0.000 0.843 63 E CB -0.155 29.563 29.700 0.029 0.000 0.761 63 E HN 0.330 nan 8.360 nan 0.000 0.507 64 A N -0.122 122.724 122.820 0.044 0.000 2.308 64 A HA 0.152 4.471 4.320 -0.000 0.000 0.217 64 A C 1.879 179.499 177.584 0.060 0.000 1.216 64 A CA 0.187 52.254 52.037 0.050 0.000 0.864 64 A CB -0.031 18.999 19.000 0.050 0.000 0.902 64 A HN 0.107 nan 8.150 nan 0.000 0.499 65 S N 0.949 116.679 115.700 0.051 0.000 2.414 65 S HA -0.330 4.140 4.470 -0.000 0.000 0.238 65 S C 2.376 177.009 174.600 0.055 0.000 1.055 65 S CA 1.986 60.214 58.200 0.046 0.000 1.174 65 S CB -0.726 62.487 63.200 0.022 0.000 1.087 65 S HN 0.936 nan 8.310 nan 0.000 0.428 66 A N 1.453 124.302 122.820 0.047 0.000 1.884 66 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 66 A C 2.235 179.866 177.584 0.078 0.000 1.197 66 A CA 2.236 54.304 52.037 0.052 0.000 0.637 66 A CB -0.823 18.203 19.000 0.043 0.000 0.827 66 A HN 0.524 nan 8.150 nan 0.000 0.450 67 M N -1.743 117.909 119.600 0.087 0.000 2.080 67 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 67 M C 2.483 178.892 176.300 0.182 0.000 1.068 67 M CA 2.105 57.481 55.300 0.128 0.000 1.109 67 M CB -0.399 32.262 32.600 0.102 0.000 1.342 67 M HN 0.499 nan 8.290 nan 0.000 0.405 68 R N 0.610 121.194 120.500 0.140 0.000 2.083 68 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 68 R C 1.481 177.907 176.300 0.209 0.000 1.137 68 R CA 2.311 58.512 56.100 0.169 0.000 0.951 68 R CB -0.284 30.105 30.300 0.149 0.000 0.851 68 R HN 0.318 nan 8.270 nan 0.000 0.434 69 D N 0.144 120.632 120.400 0.147 0.000 2.133 69 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 69 D C 2.000 178.385 176.300 0.140 0.000 0.997 69 D CA 1.423 55.495 54.000 0.120 0.000 0.840 69 D CB -0.073 40.771 40.800 0.074 0.000 0.947 69 D HN 0.365 nan 8.370 nan 0.000 0.452 70 Q N -1.243 118.645 119.800 0.147 0.000 2.226 70 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 70 Q C 1.570 177.642 176.000 0.120 0.000 0.975 70 Q CA 0.864 56.738 55.803 0.118 0.000 0.866 70 Q CB -0.054 28.749 28.738 0.109 0.000 0.915 70 Q HN 0.456 nan 8.270 nan 0.000 0.440 71 Y N -0.218 120.136 120.300 0.090 0.000 2.337 71 Y HA -0.032 4.518 4.550 -0.000 0.000 0.293 71 Y C 1.953 177.946 175.900 0.155 0.000 1.123 71 Y CA 0.966 59.127 58.100 0.103 0.000 1.201 71 Y CB 0.223 38.747 38.460 0.107 0.000 1.011 71 Y HN 0.086 nan 8.280 nan 0.000 0.545 72 M N -0.997 118.811 119.600 0.347 0.000 2.319 72 M HA -0.128 4.352 4.480 -0.000 0.000 0.265 72 M C 1.900 178.389 176.300 0.315 0.000 1.068 72 M CA 1.283 56.841 55.300 0.430 0.000 1.118 72 M CB -0.189 32.583 32.600 0.286 0.000 1.395 72 M HN 0.099 nan 8.290 nan 0.000 0.435 73 R N 0.242 120.845 120.500 0.172 0.000 2.096 73 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 73 R C 2.323 178.678 176.300 0.092 0.000 1.127 73 R CA 1.972 58.139 56.100 0.111 0.000 0.968 73 R CB -0.803 29.532 30.300 0.060 0.000 0.861 73 R HN 0.484 nan 8.270 nan 0.000 0.440 74 T N -2.169 112.416 114.554 0.051 0.000 3.081 74 T HA 0.100 4.450 4.350 -0.000 0.000 0.255 74 T C 1.063 175.756 174.700 -0.010 0.000 1.113 74 T CA 0.201 62.300 62.100 -0.003 0.000 1.082 74 T CB 0.211 69.032 68.868 -0.077 0.000 0.939 74 T HN 0.199 nan 8.240 nan 0.000 0.506 75 G N 0.487 109.293 108.800 0.010 0.000 2.503 75 G HA2 0.426 4.386 3.960 -0.000 0.000 0.257 75 G HA3 0.426 4.386 3.960 -0.000 0.000 0.257 75 G C 0.152 174.945 174.900 -0.178 0.000 1.214 75 G CA -0.544 44.448 45.100 -0.179 0.000 0.839 75 G HN 0.449 nan 8.290 nan 0.000 0.559 76 E N 0.407 120.464 120.200 -0.238 0.000 2.330 76 E HA 0.197 4.547 4.350 -0.000 0.000 0.200 76 E C 1.205 177.697 176.600 -0.181 0.000 0.922 76 E CA 0.318 56.645 56.400 -0.123 0.000 0.935 76 E CB 0.820 30.496 29.700 -0.039 0.000 0.917 76 E HN 0.526 nan 8.360 nan 0.000 0.491 77 G N 0.364 108.947 108.800 -0.362 0.000 2.563 77 G HA2 0.580 4.540 3.960 -0.000 0.000 0.302 77 G HA3 0.580 4.540 3.960 -0.000 0.000 0.302 77 G C -1.406 173.136 174.900 -0.598 0.000 1.301 77 G CA -0.576 44.369 45.100 -0.259 0.000 0.965 77 G HN -0.058 nan 8.290 nan 0.000 0.480 78 F N -0.100 119.855 119.950 0.009 0.000 2.556 78 F HA 0.508 5.034 4.527 -0.000 0.000 0.314 78 F C -0.396 175.386 175.800 -0.031 0.000 1.106 78 F CA -0.881 57.120 58.000 0.003 0.000 0.911 78 F CB 2.569 41.570 39.000 0.000 0.000 1.190 78 F HN 0.231 nan 8.300 nan 0.000 0.448 79 L N 3.545 124.817 121.223 0.082 0.000 2.262 79 L HA 0.460 4.800 4.340 -0.000 0.000 0.288 79 L C -0.943 175.934 176.870 0.012 0.000 1.035 79 L CA -0.310 54.507 54.840 -0.038 0.000 0.820 79 L CB 0.575 42.503 42.059 -0.218 0.000 1.204 79 L HN 0.706 nan 8.230 nan 0.000 0.424 80 C N 5.025 124.351 119.300 0.043 0.000 2.168 80 C HA 0.506 4.965 4.460 -0.000 0.000 0.333 80 C C 0.384 175.428 174.990 0.090 0.000 1.106 80 C CA -1.112 57.938 59.018 0.054 0.000 1.574 80 C CB -0.453 27.343 27.740 0.094 0.000 2.055 80 C HN 0.483 nan 8.230 nan 0.000 0.473 81 V N 4.683 124.606 119.914 0.014 0.000 2.567 81 V HA 0.704 4.824 4.120 -0.000 0.000 0.289 81 V C -0.098 176.080 176.094 0.141 0.000 1.049 81 V CA -0.290 62.020 62.300 0.018 0.000 0.969 81 V CB 0.984 32.766 31.823 -0.069 0.000 0.995 81 V HN 0.765 nan 8.190 nan 0.000 0.471 82 F N 1.401 121.398 119.950 0.078 0.000 2.685 82 F HA 0.958 5.485 4.527 -0.000 0.000 0.315 82 F C -0.380 175.485 175.800 0.107 0.000 1.126 82 F CA -1.393 56.679 58.000 0.121 0.000 0.950 82 F CB 1.451 40.591 39.000 0.234 0.000 1.360 82 F HN 0.613 nan 8.300 nan 0.000 0.469 83 A N 1.769 124.690 122.820 0.168 0.000 2.330 83 A HA 0.600 4.920 4.320 -0.000 0.000 0.327 83 A C 0.718 178.391 177.584 0.148 0.000 1.155 83 A CA -0.592 51.444 52.037 -0.003 0.000 0.803 83 A CB 0.489 19.511 19.000 0.037 0.000 1.208 83 A HN 1.203 nan 8.150 nan 0.000 0.477 84 I N 0.333 120.905 120.570 0.003 0.000 3.010 84 I HA -0.075 4.095 4.170 -0.000 0.000 0.271 84 I C 0.875 177.054 176.117 0.104 0.000 1.293 84 I CA 1.456 62.837 61.300 0.133 0.000 1.452 84 I CB -0.268 37.757 38.000 0.043 0.000 1.082 84 I HN 0.593 nan 8.210 nan 0.000 0.484 85 N N 1.125 119.872 118.700 0.078 0.000 2.282 85 N HA 0.059 4.798 4.740 -0.000 0.000 0.240 85 N C -0.597 174.953 175.510 0.067 0.000 1.182 85 N CA -0.224 52.858 53.050 0.053 0.000 0.874 85 N CB -0.152 38.349 38.487 0.023 0.000 1.126 85 N HN 0.417 nan 8.380 nan 0.000 0.516 86 N N 0.365 119.135 118.700 0.117 0.000 2.581 86 N HA 0.123 4.863 4.740 -0.000 0.000 0.279 86 N C -0.357 175.253 175.510 0.166 0.000 1.124 86 N CA -0.093 53.028 53.050 0.119 0.000 0.833 86 N CB 1.389 39.945 38.487 0.114 0.000 1.338 86 N HN -0.096 nan 8.380 nan 0.000 0.533 87 T N 2.019 116.642 114.554 0.115 0.000 2.962 87 T HA -0.041 4.309 4.350 -0.000 0.000 0.270 87 T C 1.572 176.361 174.700 0.149 0.000 1.088 87 T CA 1.066 63.242 62.100 0.126 0.000 1.127 87 T CB 0.338 69.246 68.868 0.067 0.000 0.883 87 T HN 0.470 nan 8.240 nan 0.000 0.493 88 K N 1.403 121.871 120.400 0.114 0.000 2.155 88 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 88 K C 2.766 179.444 176.600 0.130 0.000 1.052 88 K CA 1.325 57.667 56.287 0.092 0.000 0.948 88 K CB -0.094 32.445 32.500 0.065 0.000 0.728 88 K HN 0.426 nan 8.250 nan 0.000 0.448 89 S N 0.727 116.539 115.700 0.187 0.000 2.383 89 S HA -0.156 4.313 4.470 -0.000 0.000 0.227 89 S C 1.874 176.638 174.600 0.274 0.000 1.026 89 S CA 0.669 59.018 58.200 0.248 0.000 0.981 89 S CB -0.492 62.881 63.200 0.288 0.000 0.818 89 S HN 0.310 nan 8.310 nan 0.000 0.472 90 F N 2.485 122.458 119.950 0.038 0.000 2.259 90 F HA 0.176 4.702 4.527 -0.000 0.000 0.298 90 F C 2.138 177.895 175.800 -0.072 0.000 1.088 90 F CA 1.184 59.017 58.000 -0.278 0.000 1.358 90 F CB -0.272 38.447 39.000 -0.468 0.000 1.040 90 F HN 0.210 nan 8.300 nan 0.000 0.505 91 E N -0.445 119.738 120.200 -0.028 0.000 2.358 91 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 91 E C 1.356 177.893 176.600 -0.105 0.000 1.010 91 E CA 0.749 57.051 56.400 -0.164 0.000 0.856 91 E CB -0.043 29.597 29.700 -0.099 0.000 0.795 91 E HN 0.394 nan 8.360 nan 0.000 0.504 92 D N 0.487 120.912 120.400 0.042 0.000 2.289 92 D HA -0.057 4.582 4.640 -0.000 0.000 0.207 92 D C 1.812 178.253 176.300 0.236 0.000 0.966 92 D CA 0.294 54.364 54.000 0.116 0.000 0.868 92 D CB 0.197 41.144 40.800 0.244 0.000 0.943 92 D HN 0.132 nan 8.370 nan 0.000 0.514 93 I N 1.417 122.125 120.570 0.229 0.000 2.151 93 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 93 I C 2.088 178.319 176.117 0.191 0.000 1.080 93 I CA 1.499 62.935 61.300 0.227 0.000 1.339 93 I CB -1.201 36.798 38.000 -0.002 0.000 1.039 93 I HN 0.115 nan 8.210 nan 0.000 0.409 94 H N 1.020 120.074 119.070 -0.027 0.000 2.325 94 H HA -0.229 4.327 4.556 -0.000 0.000 0.293 94 H C 2.310 177.603 175.328 -0.058 0.000 1.106 94 H CA 1.820 57.864 56.048 -0.007 0.000 1.247 94 H CB -0.637 29.097 29.762 -0.047 0.000 1.359 94 H HN 0.496 nan 8.280 nan 0.000 0.488 95 Q N -0.689 119.128 119.800 0.029 0.000 2.046 95 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 95 Q C 1.873 177.758 176.000 -0.192 0.000 0.975 95 Q CA 1.478 57.197 55.803 -0.140 0.000 0.836 95 Q CB -0.246 28.319 28.738 -0.288 0.000 0.896 95 Q HN 0.532 nan 8.270 nan 0.000 0.428 96 Y N 0.596 120.876 120.300 -0.034 0.000 2.274 96 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 96 Y C 2.453 178.263 175.900 -0.151 0.000 1.145 96 Y CA 0.955 59.016 58.100 -0.066 0.000 1.203 96 Y CB -0.132 38.311 38.460 -0.028 0.000 0.984 96 Y HN 0.027 nan 8.280 nan 0.000 0.533 97 R N 0.835 121.303 120.500 -0.053 0.000 2.066 97 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 97 R C 1.831 178.001 176.300 -0.216 0.000 1.131 97 R CA 1.768 57.720 56.100 -0.246 0.000 0.955 97 R CB -0.192 29.814 30.300 -0.491 0.000 0.851 97 R HN 0.444 nan 8.270 nan 0.000 0.432 98 E N 0.147 120.260 120.200 -0.145 0.000 2.077 98 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 98 E C 2.076 178.608 176.600 -0.113 0.000 0.989 98 E CA 1.214 57.547 56.400 -0.112 0.000 0.800 98 E CB -0.084 29.572 29.700 -0.073 0.000 0.746 98 E HN 0.358 nan 8.360 nan 0.000 0.452 99 Q N 0.545 120.277 119.800 -0.113 0.000 2.061 99 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 99 Q C 2.182 178.106 176.000 -0.128 0.000 0.984 99 Q CA 1.511 57.256 55.803 -0.097 0.000 0.846 99 Q CB -0.083 28.611 28.738 -0.074 0.000 0.902 99 Q HN 0.328 nan 8.270 nan 0.000 0.421 100 I N 0.271 120.712 120.570 -0.214 0.000 2.179 100 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 100 I C 2.397 178.365 176.117 -0.247 0.000 1.088 100 I CA 1.225 62.303 61.300 -0.371 0.000 1.357 100 I CB -0.283 37.304 38.000 -0.688 0.000 1.051 100 I HN 0.141 nan 8.210 nan 0.000 0.409 101 K N 0.402 120.686 120.400 -0.193 0.000 2.152 101 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 101 K C 2.302 178.855 176.600 -0.078 0.000 1.048 101 K CA 1.334 57.547 56.287 -0.122 0.000 0.933 101 K CB -0.093 32.342 32.500 -0.109 0.000 0.721 101 K HN 0.232 nan 8.250 nan 0.000 0.447 102 R N 0.283 120.737 120.500 -0.077 0.000 2.055 102 R HA -0.061 4.279 4.340 -0.000 0.000 0.226 102 R C 2.033 178.313 176.300 -0.033 0.000 1.135 102 R CA 0.946 57.017 56.100 -0.047 0.000 0.959 102 R CB -0.194 30.079 30.300 -0.044 0.000 0.854 102 R HN -0.067 nan 8.270 nan 0.000 0.431 103 V N 2.137 122.028 119.914 -0.039 0.000 2.220 103 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 103 V C 1.939 178.033 176.094 0.002 0.000 1.049 103 V CA 2.162 64.455 62.300 -0.011 0.000 1.003 103 V CB -0.410 31.413 31.823 -0.000 0.000 0.634 103 V HN 0.395 nan 8.190 nan 0.000 0.444 104 K N -0.049 120.347 120.400 -0.007 0.000 2.555 104 K HA -0.042 4.278 4.320 -0.000 0.000 0.193 104 K C 0.522 177.131 176.600 0.015 0.000 1.032 104 K CA 0.411 56.712 56.287 0.023 0.000 1.004 104 K CB -0.293 32.233 32.500 0.044 0.000 0.804 104 K HN 0.466 nan 8.250 nan 0.000 0.496 105 D N 1.901 122.299 120.400 -0.002 0.000 2.802 105 D HA -0.165 4.475 4.640 -0.000 0.000 0.229 105 D C -1.270 175.036 176.300 0.011 0.000 1.203 105 D CA 0.911 54.911 54.000 0.001 0.000 0.712 105 D CB -0.786 40.019 40.800 0.008 0.000 0.973 105 D HN 0.223 nan 8.370 nan 0.000 0.407 106 S N 0.528 116.230 115.700 0.004 0.000 2.543 106 S HA 0.301 4.771 4.470 -0.000 0.000 0.274 106 S C -0.387 174.218 174.600 0.008 0.000 1.149 106 S CA -0.354 57.860 58.200 0.022 0.000 0.866 106 S CB 1.872 65.103 63.200 0.051 0.000 1.111 106 S HN 0.116 nan 8.310 nan 0.000 0.457 107 D N 1.533 121.946 120.400 0.021 0.000 2.424 107 D HA 0.282 4.922 4.640 -0.000 0.000 0.220 107 D C 0.053 176.376 176.300 0.038 0.000 1.150 107 D CA 0.062 54.069 54.000 0.012 0.000 0.831 107 D CB 0.370 41.179 40.800 0.015 0.000 0.981 107 D HN 0.455 nan 8.370 nan 0.000 0.500 108 D N -0.238 120.206 120.400 0.074 0.000 2.740 108 D HA 0.110 4.750 4.640 -0.000 0.000 0.301 108 D C -0.785 175.626 176.300 0.185 0.000 1.408 108 D CA -0.219 53.861 54.000 0.133 0.000 0.808 108 D CB 0.587 41.481 40.800 0.157 0.000 1.128 108 D HN -0.143 nan 8.370 nan 0.000 0.465 109 V N 1.785 121.754 119.914 0.092 0.000 2.614 109 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 109 V C -1.853 174.299 176.094 0.096 0.000 1.049 109 V CA -1.308 61.035 62.300 0.071 0.000 1.038 109 V CB 1.014 32.877 31.823 0.066 0.000 0.980 109 V HN 0.185 nan 8.190 nan 0.000 0.481 110 P HA 0.340 nan 4.420 nan 0.000 0.271 110 P C -0.452 176.936 177.300 0.146 0.000 1.233 110 P CA 0.150 63.303 63.100 0.090 0.000 0.764 110 P CB 0.313 32.020 31.700 0.012 0.000 0.825 111 M N 0.790 120.465 119.600 0.126 0.000 2.682 111 M HA 0.653 5.133 4.480 -0.000 0.000 0.272 111 M C -1.816 174.543 176.300 0.098 0.000 1.232 111 M CA -1.106 54.274 55.300 0.134 0.000 0.849 111 M CB 1.831 34.526 32.600 0.159 0.000 1.695 111 M HN -0.172 nan 8.290 nan 0.000 0.481 112 V N 2.032 121.993 119.914 0.078 0.000 2.656 112 V HA 0.543 4.663 4.120 -0.000 0.000 0.307 112 V C -1.063 175.095 176.094 0.107 0.000 1.051 112 V CA -0.753 61.590 62.300 0.071 0.000 0.893 112 V CB 2.001 33.819 31.823 -0.009 0.000 0.999 112 V HN 0.789 nan 8.190 nan 0.000 0.426 113 L N 6.124 127.469 121.223 0.203 0.000 2.281 113 L HA 0.573 4.913 4.340 -0.000 0.000 0.285 113 L C -0.409 176.638 176.870 0.294 0.000 1.074 113 L CA 0.408 55.446 54.840 0.331 0.000 0.817 113 L CB 1.225 43.573 42.059 0.483 0.000 1.168 113 L HN 0.455 nan 8.230 nan 0.000 0.434 114 V N 5.038 125.063 119.914 0.186 0.000 2.384 114 V HA 0.594 4.713 4.120 -0.000 0.000 0.287 114 V C 0.641 176.607 176.094 -0.214 0.000 1.020 114 V CA -0.387 61.884 62.300 -0.048 0.000 0.850 114 V CB 1.310 33.035 31.823 -0.162 0.000 0.987 114 V HN 0.909 nan 8.190 nan 0.000 0.436 115 G N 3.329 111.903 108.800 -0.377 0.000 2.504 115 G HA2 0.376 4.336 3.960 -0.000 0.000 0.326 115 G HA3 0.376 4.336 3.960 -0.000 0.000 0.326 115 G C -0.347 174.237 174.900 -0.527 0.000 1.073 115 G CA -0.354 44.223 45.100 -0.871 0.000 1.030 115 G HN 0.617 nan 8.290 nan 0.000 0.448 116 N N 1.259 119.661 118.700 -0.497 0.000 2.458 116 N HA 0.317 5.057 4.740 -0.000 0.000 0.271 116 N C 0.695 176.087 175.510 -0.196 0.000 1.210 116 N CA -0.462 52.424 53.050 -0.274 0.000 0.978 116 N CB 0.527 38.897 38.487 -0.195 0.000 1.206 116 N HN 0.481 nan 8.380 nan 0.000 0.536 117 K N -0.448 119.869 120.400 -0.137 0.000 3.251 117 K HA -0.167 4.153 4.320 -0.000 0.000 0.282 117 K C 0.654 177.196 176.600 -0.098 0.000 1.201 117 K CA 0.765 56.992 56.287 -0.101 0.000 0.827 117 K CB -2.575 29.887 32.500 -0.064 0.000 1.286 117 K HN 0.707 nan 8.250 nan 0.000 0.503 118 C N -0.518 118.713 119.300 -0.114 0.000 2.511 118 C HA -0.011 4.449 4.460 -0.000 0.000 0.277 118 C C 1.904 176.844 174.990 -0.083 0.000 1.451 118 C CA 0.558 59.521 59.018 -0.091 0.000 1.735 118 C CB -0.648 27.032 27.740 -0.100 0.000 1.704 118 C HN 0.549 nan 8.230 nan 0.000 0.571 119 D N 0.989 121.329 120.400 -0.099 0.000 2.323 119 D HA 0.001 4.641 4.640 -0.000 0.000 0.209 119 D C 0.794 177.050 176.300 -0.072 0.000 0.973 119 D CA 0.242 54.184 54.000 -0.097 0.000 0.874 119 D CB -0.177 40.541 40.800 -0.137 0.000 0.930 119 D HN 0.541 nan 8.370 nan 0.000 0.521 120 L N 0.558 121.744 121.223 -0.061 0.000 2.436 120 L HA 0.308 4.648 4.340 -0.000 0.000 0.265 120 L C 1.568 178.419 176.870 -0.031 0.000 1.168 120 L CA -0.346 54.469 54.840 -0.040 0.000 0.815 120 L CB 1.296 43.337 42.059 -0.030 0.000 1.109 120 L HN -0.063 nan 8.230 nan 0.000 0.462 121 A N 2.048 124.855 122.820 -0.023 0.000 2.095 121 A HA 0.235 4.555 4.320 -0.000 0.000 0.212 121 A C 1.390 178.967 177.584 -0.012 0.000 1.162 121 A CA 0.704 52.730 52.037 -0.018 0.000 0.753 121 A CB -0.093 18.897 19.000 -0.016 0.000 0.840 121 A HN 0.729 nan 8.150 nan 0.000 0.468 122 A N 0.914 123.728 122.820 -0.009 0.000 3.077 122 A HA 0.365 4.685 4.320 -0.000 0.000 0.255 122 A C 0.668 178.251 177.584 -0.001 0.000 1.728 122 A CA -0.415 51.620 52.037 -0.004 0.000 1.383 122 A CB -0.817 18.182 19.000 -0.002 0.000 1.097 122 A HN 0.481 nan 8.150 nan 0.000 0.634 123 R N 0.661 121.159 120.500 -0.003 0.000 2.543 123 R HA 0.243 4.583 4.340 -0.000 0.000 0.277 123 R C 0.792 177.092 176.300 -0.001 0.000 1.074 123 R CA 1.006 57.107 56.100 0.002 0.000 1.076 123 R CB 0.493 30.792 30.300 -0.001 0.000 0.993 123 R HN 0.469 nan 8.270 nan 0.000 0.459 124 T N -0.511 114.046 114.554 0.005 0.000 3.016 124 T HA 0.200 4.550 4.350 -0.000 0.000 0.271 124 T C -0.093 174.580 174.700 -0.045 0.000 0.968 124 T CA -0.298 61.796 62.100 -0.009 0.000 0.891 124 T CB 0.535 69.409 68.868 0.009 0.000 1.149 124 T HN 0.202 nan 8.240 nan 0.000 0.524 125 V N 2.562 122.443 119.914 -0.056 0.000 2.495 125 V HA 0.559 4.679 4.120 -0.000 0.000 0.298 125 V C -0.740 175.261 176.094 -0.155 0.000 1.031 125 V CA -1.002 61.180 62.300 -0.197 0.000 0.871 125 V CB 1.883 33.550 31.823 -0.261 0.000 0.988 125 V HN 0.256 nan 8.190 nan 0.000 0.432 126 E N 2.139 122.211 120.200 -0.213 0.000 2.283 126 E HA 0.336 4.686 4.350 -0.000 0.000 0.278 126 E C 1.076 177.600 176.600 -0.128 0.000 1.027 126 E CA -0.161 56.163 56.400 -0.128 0.000 0.843 126 E CB 1.644 31.279 29.700 -0.110 0.000 1.062 126 E HN 0.618 nan 8.360 nan 0.000 0.401 127 S N 2.496 118.184 115.700 -0.020 0.000 2.372 127 S HA -0.265 4.205 4.470 -0.000 0.000 0.227 127 S C 1.754 176.317 174.600 -0.062 0.000 1.044 127 S CA 1.879 60.109 58.200 0.051 0.000 1.050 127 S CB -0.102 63.175 63.200 0.128 0.000 0.901 127 S HN 0.438 nan 8.310 nan 0.000 0.447 128 R N 1.560 122.028 120.500 -0.054 0.000 2.105 128 R HA -0.066 4.274 4.340 -0.000 0.000 0.239 128 R C 2.230 178.463 176.300 -0.111 0.000 1.135 128 R CA 1.805 57.867 56.100 -0.063 0.000 0.967 128 R CB -0.795 29.479 30.300 -0.043 0.000 0.861 128 R HN 0.518 nan 8.270 nan 0.000 0.442 129 Q N -0.896 118.808 119.800 -0.160 0.000 2.050 129 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 129 Q C 1.945 177.849 176.000 -0.161 0.000 0.980 129 Q CA 1.886 57.582 55.803 -0.178 0.000 0.840 129 Q CB -0.206 28.345 28.738 -0.312 0.000 0.898 129 Q HN 0.493 nan 8.270 nan 0.000 0.424 130 A N 0.208 122.815 122.820 -0.355 0.000 1.898 130 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 130 A C 1.943 179.259 177.584 -0.447 0.000 1.181 130 A CA 1.632 53.450 52.037 -0.365 0.000 0.620 130 A CB -0.670 17.858 19.000 -0.786 0.000 0.819 130 A HN 0.371 nan 8.150 nan 0.000 0.442 131 Q N 0.431 119.967 119.800 -0.440 0.000 2.112 131 Q HA -0.211 4.128 4.340 -0.000 0.000 0.206 131 Q C 1.325 177.259 176.000 -0.110 0.000 0.987 131 Q CA 2.315 58.010 55.803 -0.180 0.000 0.858 131 Q CB -0.390 28.324 28.738 -0.041 0.000 0.905 131 Q HN 0.642 nan 8.270 nan 0.000 0.420 132 D N -0.595 119.738 120.400 -0.112 0.000 2.144 132 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 132 D C 1.784 177.985 176.300 -0.164 0.000 0.978 132 D CA 0.776 54.716 54.000 -0.100 0.000 0.833 132 D CB -0.201 40.553 40.800 -0.076 0.000 0.961 132 D HN 0.265 nan 8.370 nan 0.000 0.470 133 L N 0.965 122.067 121.223 -0.203 0.000 2.056 133 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 133 L C 2.148 178.713 176.870 -0.508 0.000 1.078 133 L CA 1.608 56.193 54.840 -0.425 0.000 0.749 133 L CB -0.715 41.105 42.059 -0.397 0.000 0.901 133 L HN -0.040 nan 8.230 nan 0.000 0.433 134 A N -0.292 122.407 122.820 -0.203 0.000 1.883 134 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 134 A C 2.414 179.992 177.584 -0.009 0.000 1.186 134 A CA 1.882 53.916 52.037 -0.005 0.000 0.624 134 A CB -0.597 18.479 19.000 0.127 0.000 0.822 134 A HN 0.499 nan 8.150 nan 0.000 0.444 135 R N 0.182 120.656 120.500 -0.042 0.000 2.105 135 R HA -0.133 4.206 4.340 -0.000 0.000 0.239 135 R C 2.542 178.819 176.300 -0.038 0.000 1.135 135 R CA 1.747 57.837 56.100 -0.017 0.000 0.967 135 R CB -0.468 29.819 30.300 -0.023 0.000 0.861 135 R HN 0.740 nan 8.270 nan 0.000 0.442 136 S N -0.315 115.304 115.700 -0.135 0.000 2.447 136 S HA -0.099 4.371 4.470 -0.000 0.000 0.233 136 S C 1.403 175.994 174.600 -0.014 0.000 1.006 136 S CA 0.689 58.812 58.200 -0.128 0.000 0.957 136 S CB -0.184 62.875 63.200 -0.235 0.000 0.773 136 S HN 0.279 nan 8.310 nan 0.000 0.507 137 Y N 1.848 122.131 120.300 -0.028 0.000 2.500 137 Y HA 0.401 4.951 4.550 -0.000 0.000 0.270 137 Y C 1.957 177.863 175.900 0.009 0.000 1.134 137 Y CA -0.974 57.114 58.100 -0.020 0.000 1.293 137 Y CB -0.759 37.684 38.460 -0.028 0.000 1.063 137 Y HN 0.407 nan 8.280 nan 0.000 0.534 138 G N 1.531 110.426 108.800 0.157 0.000 2.198 138 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.257 138 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.257 138 G C 0.110 175.085 174.900 0.124 0.000 1.042 138 G CA 0.540 45.708 45.100 0.113 0.000 0.791 138 G HN 0.496 nan 8.290 nan 0.000 0.502 139 I N -3.432 117.228 120.570 0.149 0.000 3.074 139 I HA 0.869 5.039 4.170 -0.000 0.000 0.310 139 I C -2.430 173.774 176.117 0.145 0.000 1.153 139 I CA -3.203 58.183 61.300 0.144 0.000 0.993 139 I CB 2.377 40.476 38.000 0.166 0.000 1.237 139 I HN -0.061 nan 8.210 nan 0.000 0.443 140 P HA 0.176 nan 4.420 nan 0.000 0.276 140 P C -1.837 175.583 177.300 0.200 0.000 1.252 140 P CA 0.104 63.283 63.100 0.133 0.000 0.802 140 P CB 0.864 32.612 31.700 0.079 0.000 1.035 141 Y N 1.485 121.822 120.300 0.061 0.000 2.350 141 Y HA 0.587 5.137 4.550 -0.000 0.000 0.338 141 Y C -1.044 174.880 175.900 0.040 0.000 0.961 141 Y CA -1.161 56.986 58.100 0.078 0.000 1.100 141 Y CB 0.964 39.486 38.460 0.104 0.000 1.179 141 Y HN 0.175 nan 8.280 nan 0.000 0.454 142 I N 6.315 126.546 120.570 -0.566 0.000 2.468 142 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 142 I C -0.791 174.938 176.117 -0.648 0.000 1.039 142 I CA -0.747 60.239 61.300 -0.524 0.000 1.074 142 I CB 1.870 39.712 38.000 -0.263 0.000 1.228 142 I HN 0.554 nan 8.210 nan 0.000 0.436 143 E N 4.807 124.643 120.200 -0.607 0.000 2.283 143 E HA 0.424 4.773 4.350 -0.000 0.000 0.278 143 E C -0.268 176.170 176.600 -0.270 0.000 1.027 143 E CA -0.243 55.905 56.400 -0.421 0.000 0.843 143 E CB 1.708 31.241 29.700 -0.277 0.000 1.062 143 E HN 0.665 nan 8.360 nan 0.000 0.401 144 T N -0.926 113.483 114.554 -0.240 0.000 2.865 144 T HA 0.526 4.876 4.350 -0.000 0.000 0.294 144 T C -0.576 174.028 174.700 -0.161 0.000 1.119 144 T CA -0.945 61.044 62.100 -0.185 0.000 1.007 144 T CB 1.861 70.621 68.868 -0.179 0.000 1.225 144 T HN 0.222 nan 8.240 nan 0.000 0.515 145 S N -0.429 115.184 115.700 -0.144 0.000 2.775 145 S HA 0.590 5.060 4.470 -0.000 0.000 0.277 145 S C 1.010 175.513 174.600 -0.162 0.000 1.156 145 S CA -0.153 57.952 58.200 -0.158 0.000 1.081 145 S CB 0.583 63.680 63.200 -0.172 0.000 1.054 145 S HN 1.188 nan 8.310 nan 0.000 0.482 146 A N 4.666 127.409 122.820 -0.128 0.000 2.121 146 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 146 A C 1.947 179.381 177.584 -0.250 0.000 1.154 146 A CA 1.395 53.395 52.037 -0.061 0.000 0.679 146 A CB -0.314 18.749 19.000 0.106 0.000 0.795 146 A HN 0.801 nan 8.150 nan 0.000 0.458 147 K N -0.280 119.722 120.400 -0.663 0.000 2.116 147 K HA -0.097 4.222 4.320 -0.000 0.000 0.203 147 K C 1.831 178.094 176.600 -0.561 0.000 1.052 147 K CA 1.750 57.269 56.287 -1.281 0.000 0.952 147 K CB -0.110 31.569 32.500 -1.370 0.000 0.729 147 K HN 0.547 nan 8.250 nan 0.000 0.446 148 T N -2.914 111.438 114.554 -0.338 0.000 3.022 148 T HA 0.250 4.600 4.350 -0.000 0.000 0.250 148 T C 0.726 175.348 174.700 -0.130 0.000 1.060 148 T CA -0.170 61.812 62.100 -0.198 0.000 1.013 148 T CB 0.169 68.941 68.868 -0.160 0.000 0.982 148 T HN 0.332 nan 8.240 nan 0.000 0.508 149 R N -0.205 120.219 120.500 -0.126 0.000 3.489 149 R HA -0.136 4.204 4.340 -0.000 0.000 0.489 149 R C 0.235 176.488 176.300 -0.079 0.000 0.770 149 R CA 0.854 56.905 56.100 -0.081 0.000 1.404 149 R CB -1.695 28.572 30.300 -0.055 0.000 2.091 149 R HN 0.655 nan 8.270 nan 0.000 0.456 150 Q N 0.771 120.515 119.800 -0.094 0.000 2.286 150 Q HA 0.120 4.459 4.340 -0.000 0.000 0.290 150 Q C 1.288 177.229 176.000 -0.098 0.000 1.049 150 Q CA 1.594 57.344 55.803 -0.089 0.000 0.923 150 Q CB 0.420 29.101 28.738 -0.096 0.000 1.183 150 Q HN 0.413 nan 8.270 nan 0.000 0.383 151 G N 2.647 111.393 108.800 -0.091 0.000 2.238 151 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.270 151 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.270 151 G C 0.748 175.581 174.900 -0.112 0.000 0.977 151 G CA 0.571 45.606 45.100 -0.108 0.000 0.639 151 G HN 0.569 nan 8.290 nan 0.000 0.544 152 V N 0.362 120.224 119.914 -0.087 0.000 2.231 152 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 152 V C 2.574 178.636 176.094 -0.053 0.000 1.054 152 V CA 3.011 65.285 62.300 -0.044 0.000 1.015 152 V CB -0.635 31.181 31.823 -0.011 0.000 0.638 152 V HN 0.623 nan 8.190 nan 0.000 0.444 153 E N -0.467 119.649 120.200 -0.140 0.000 2.085 153 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 153 E C 2.055 178.460 176.600 -0.325 0.000 0.994 153 E CA 1.395 57.565 56.400 -0.382 0.000 0.801 153 E CB -0.249 29.331 29.700 -0.199 0.000 0.743 153 E HN 0.596 nan 8.360 nan 0.000 0.453 154 D N 0.410 120.735 120.400 -0.125 0.000 2.106 154 D HA -0.205 4.435 4.640 -0.000 0.000 0.191 154 D C 1.885 178.128 176.300 -0.096 0.000 0.997 154 D CA 1.751 55.712 54.000 -0.064 0.000 0.834 154 D CB -0.236 40.525 40.800 -0.064 0.000 0.956 154 D HN 0.153 nan 8.370 nan 0.000 0.448 155 A N -0.393 122.332 122.820 -0.159 0.000 1.859 155 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 155 A C 2.398 179.834 177.584 -0.245 0.000 1.198 155 A CA 1.719 53.619 52.037 -0.229 0.000 0.629 155 A CB -1.341 17.454 19.000 -0.342 0.000 0.830 155 A HN 0.318 nan 8.150 nan 0.000 0.446 156 F N -1.435 118.379 119.950 -0.227 0.000 2.075 156 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 156 F C 2.373 178.131 175.800 -0.070 0.000 1.113 156 F CA 1.773 59.649 58.000 -0.206 0.000 1.218 156 F CB -0.847 37.947 39.000 -0.345 0.000 0.984 156 F HN 0.293 nan 8.300 nan 0.000 0.472 157 Y N -0.317 120.060 120.300 0.129 0.000 2.352 157 Y HA -0.135 4.414 4.550 -0.000 0.000 0.292 157 Y C 2.613 178.501 175.900 -0.020 0.000 1.136 157 Y CA 0.966 59.081 58.100 0.025 0.000 1.227 157 Y CB -2.017 36.451 38.460 0.013 0.000 0.991 157 Y HN 0.012 nan 8.280 nan 0.000 0.545 158 T N 0.584 115.203 114.554 0.109 0.000 2.788 158 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 158 T C 2.056 176.772 174.700 0.027 0.000 1.044 158 T CA 1.161 63.290 62.100 0.048 0.000 1.139 158 T CB -0.547 68.326 68.868 0.009 0.000 0.867 158 T HN 0.199 nan 8.240 nan 0.000 0.454 159 L N 1.252 122.484 121.223 0.014 0.000 2.046 159 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 159 L C 2.386 179.242 176.870 -0.023 0.000 1.077 159 L CA 1.429 56.269 54.840 0.000 0.000 0.747 159 L CB -0.680 41.368 42.059 -0.017 0.000 0.896 159 L HN 0.057 nan 8.230 nan 0.000 0.432 160 V N 0.061 119.950 119.914 -0.042 0.000 2.295 160 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 160 V C 2.704 178.659 176.094 -0.232 0.000 1.049 160 V CA 2.139 64.290 62.300 -0.247 0.000 1.024 160 V CB -0.709 30.947 31.823 -0.278 0.000 0.648 160 V HN 0.467 nan 8.190 nan 0.000 0.447 161 R N -0.206 120.237 120.500 -0.095 0.000 2.152 161 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 161 R C 2.181 178.483 176.300 0.003 0.000 1.117 161 R CA 1.476 57.550 56.100 -0.044 0.000 0.981 161 R CB -0.265 30.033 30.300 -0.003 0.000 0.870 161 R HN 0.645 nan 8.270 nan 0.000 0.451 162 E N 0.334 120.544 120.200 0.017 0.000 2.216 162 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 162 E C 1.890 178.552 176.600 0.103 0.000 0.988 162 E CA 0.705 57.144 56.400 0.066 0.000 0.834 162 E CB 0.097 29.837 29.700 0.067 0.000 0.772 162 E HN 0.365 nan 8.360 nan 0.000 0.479 163 I N 0.566 121.173 120.570 0.061 0.000 2.500 163 I HA -0.151 4.019 4.170 -0.000 0.000 0.252 163 I C 2.660 178.908 176.117 0.218 0.000 1.142 163 I CA 0.527 61.899 61.300 0.119 0.000 1.451 163 I CB -0.124 37.960 38.000 0.141 0.000 1.093 163 I HN -0.003 nan 8.210 nan 0.000 0.430 164 R N 1.209 121.811 120.500 0.170 0.000 2.073 164 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 164 R C 2.015 178.409 176.300 0.157 0.000 1.120 164 R CA 1.405 57.634 56.100 0.216 0.000 0.967 164 R CB -0.022 30.355 30.300 0.128 0.000 0.862 164 R HN 0.428 nan 8.270 nan 0.000 0.436 165 Q N -0.711 119.163 119.800 0.123 0.000 2.435 165 Q HA -0.055 4.285 4.340 -0.000 0.000 0.207 165 Q C 0.664 176.736 176.000 0.120 0.000 0.956 165 Q CA 0.175 56.037 55.803 0.099 0.000 0.917 165 Q CB 0.041 28.822 28.738 0.072 0.000 0.997 165 Q HN 0.362 nan 8.270 nan 0.000 0.497 166 H N 0.000 119.110 119.070 0.066 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 166 H CA 0.000 56.086 56.048 0.063 0.000 1.023 166 H CB 0.000 29.806 29.762 0.074 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496