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 1k8r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ 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 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 T N 0.506 115.002 114.554 -0.097 0.000 2.919 2 T HA 0.342 4.692 4.350 0.001 0.000 0.302 2 T C -0.262 174.315 174.700 -0.205 0.000 1.031 2 T CA -0.410 61.616 62.100 -0.124 0.000 1.127 2 T CB 1.316 70.073 68.868 -0.186 0.000 0.952 2 T HN 0.642 nan 8.240 nan 0.000 0.540 3 E N 2.459 122.614 120.200 -0.074 0.000 2.182 3 E HA 0.220 4.570 4.350 0.001 0.000 0.258 3 E C -1.305 175.400 176.600 0.175 0.000 0.879 3 E CA -0.674 55.711 56.400 -0.026 0.000 0.754 3 E CB 0.949 30.660 29.700 0.019 0.000 1.162 3 E HN 0.789 nan 8.360 nan 0.000 0.419 4 Y N 2.983 123.295 120.300 0.020 0.000 2.328 4 Y HA 0.308 4.858 4.550 0.000 0.000 0.337 4 Y C 0.534 176.439 175.900 0.008 0.000 1.008 4 Y CA -1.041 57.070 58.100 0.019 0.000 1.129 4 Y CB 1.506 39.987 38.460 0.035 0.000 1.185 4 Y HN 0.140 nan 8.280 nan 0.000 0.476 5 K N 4.009 124.495 120.400 0.144 0.000 2.227 5 K HA 0.406 4.727 4.320 0.001 0.000 0.280 5 K C -1.338 175.242 176.600 -0.033 0.000 1.041 5 K CA -0.650 55.662 56.287 0.042 0.000 0.905 5 K CB 0.940 33.444 32.500 0.006 0.000 1.068 5 K HN 0.346 nan 8.250 nan 0.000 0.470 6 L N 3.165 124.373 121.223 -0.026 0.000 2.365 6 L HA 0.455 4.796 4.340 0.001 0.000 0.273 6 L C -0.760 176.029 176.870 -0.135 0.000 1.000 6 L CA -0.806 53.988 54.840 -0.077 0.000 0.819 6 L CB 1.991 44.100 42.059 0.082 0.000 1.284 6 L HN 0.272 nan 8.230 nan 0.000 0.418 7 V N 3.235 122.978 119.914 -0.285 0.000 2.487 7 V HA 0.526 4.647 4.120 0.001 0.000 0.298 7 V C -0.372 175.666 176.094 -0.092 0.000 1.028 7 V CA -0.862 61.309 62.300 -0.216 0.000 0.860 7 V CB 2.060 33.690 31.823 -0.321 0.000 0.991 7 V HN 0.396 nan 8.190 nan 0.000 0.427 8 V N 5.752 125.631 119.914 -0.059 0.000 2.364 8 V HA 0.489 4.610 4.120 0.001 0.000 0.272 8 V C -0.071 175.984 176.094 -0.066 0.000 1.036 8 V CA -0.345 61.918 62.300 -0.061 0.000 0.880 8 V CB 1.423 33.215 31.823 -0.050 0.000 0.991 8 V HN 0.641 nan 8.190 nan 0.000 0.460 9 V N 3.698 123.567 119.914 -0.076 0.000 2.680 9 V HA 1.050 5.171 4.120 0.001 0.000 0.309 9 V C 0.447 176.292 176.094 -0.415 0.000 1.052 9 V CA -0.035 62.148 62.300 -0.196 0.000 0.908 9 V CB 1.535 33.282 31.823 -0.127 0.000 1.001 9 V HN 1.114 nan 8.190 nan 0.000 0.431 10 G N 1.688 110.149 108.800 -0.566 0.000 2.328 10 G HA2 0.666 4.626 3.960 0.001 0.000 0.295 10 G HA3 0.666 4.626 3.960 0.001 0.000 0.295 10 G C -0.749 174.092 174.900 -0.098 0.000 1.413 10 G CA -0.107 44.713 45.100 -0.468 0.000 0.817 10 G HN 1.093 nan 8.290 nan 0.000 0.546 11 A N -0.694 122.205 122.820 0.132 0.000 2.409 11 A HA 0.687 5.007 4.320 0.001 0.000 0.246 11 A C 1.300 178.965 177.584 0.135 0.000 1.099 11 A CA 0.772 52.948 52.037 0.231 0.000 0.789 11 A CB -0.166 18.974 19.000 0.234 0.000 1.053 11 A HN 2.222 nan 8.150 nan 0.000 0.503 12 G N -1.404 107.485 108.800 0.149 0.000 2.491 12 G HA2 0.503 4.464 3.960 0.001 0.000 0.238 12 G HA3 0.503 4.464 3.960 0.001 0.000 0.238 12 G C 1.196 176.111 174.900 0.025 0.000 1.277 12 G CA 0.457 45.632 45.100 0.125 0.000 0.851 12 G HN 2.301 nan 8.290 nan 0.000 0.573 13 G N -0.449 108.288 108.800 -0.105 0.000 2.233 13 G HA2 -0.214 3.746 3.960 0.001 0.000 0.270 13 G HA3 -0.214 3.746 3.960 0.001 0.000 0.270 13 G C 1.155 175.945 174.900 -0.183 0.000 1.011 13 G CA 1.274 46.158 45.100 -0.361 0.000 0.762 13 G HN 1.927 nan 8.290 nan 0.000 0.511 14 V N -3.444 116.423 119.914 -0.078 0.000 3.129 14 V HA 0.569 4.690 4.120 0.001 0.000 0.259 14 V C 1.800 177.856 176.094 -0.063 0.000 1.116 14 V CA 1.401 63.678 62.300 -0.038 0.000 1.127 14 V CB 0.026 31.860 31.823 0.017 0.000 0.742 14 V HN 2.180 nan 8.190 nan 0.000 0.474 15 G N 0.249 109.003 108.800 -0.077 0.000 2.157 15 G HA2 -0.165 3.795 3.960 0.001 0.000 0.118 15 G HA3 -0.165 3.795 3.960 0.001 0.000 0.118 15 G C 0.454 175.321 174.900 -0.055 0.000 1.032 15 G CA 0.222 45.286 45.100 -0.060 0.000 0.697 15 G HN 0.459 nan 8.290 nan 0.000 0.495 16 K N 0.474 120.840 120.400 -0.057 0.000 2.007 16 K HA 0.009 4.329 4.320 0.001 0.000 0.206 16 K C 2.590 179.158 176.600 -0.053 0.000 1.047 16 K CA 1.630 57.885 56.287 -0.054 0.000 0.937 16 K CB -0.251 32.216 32.500 -0.056 0.000 0.718 16 K HN 0.273 nan 8.250 nan 0.000 0.438 17 S N 1.358 117.025 115.700 -0.054 0.000 2.382 17 S HA -0.149 4.322 4.470 0.001 0.000 0.228 17 S C 2.197 176.726 174.600 -0.119 0.000 1.027 17 S CA 1.241 59.392 58.200 -0.082 0.000 0.991 17 S CB -0.280 62.904 63.200 -0.027 0.000 0.823 17 S HN 0.415 nan 8.310 nan 0.000 0.469 18 A N 1.682 124.451 122.820 -0.085 0.000 1.873 18 A HA 0.048 4.369 4.320 0.001 0.000 0.215 18 A C 2.145 179.693 177.584 -0.060 0.000 1.186 18 A CA 1.026 53.013 52.037 -0.084 0.000 0.616 18 A CB -0.728 18.263 19.000 -0.015 0.000 0.823 18 A HN 0.429 nan 8.150 nan 0.000 0.442 19 L N -0.777 120.432 121.223 -0.024 0.000 2.017 19 L HA -0.176 4.164 4.340 0.001 0.000 0.208 19 L C 2.856 179.735 176.870 0.015 0.000 1.073 19 L CA 1.871 56.728 54.840 0.028 0.000 0.745 19 L CB -1.046 41.049 42.059 0.061 0.000 0.894 19 L HN 0.371 nan 8.230 nan 0.000 0.432 20 T N 0.425 114.956 114.554 -0.039 0.000 2.595 20 T HA -0.211 4.139 4.350 0.001 0.000 0.264 20 T C 1.881 176.336 174.700 -0.408 0.000 1.058 20 T CA 1.612 63.572 62.100 -0.233 0.000 1.166 20 T CB -0.323 68.339 68.868 -0.343 0.000 0.863 20 T HN 0.194 nan 8.240 nan 0.000 0.415 21 I N 1.073 121.396 120.570 -0.412 0.000 2.399 21 I HA -0.217 3.954 4.170 0.001 0.000 0.254 21 I C 2.869 178.816 176.117 -0.282 0.000 1.146 21 I CA 1.133 62.214 61.300 -0.364 0.000 1.412 21 I CB -0.370 37.440 38.000 -0.317 0.000 1.076 21 I HN 0.261 nan 8.210 nan 0.000 0.432 22 Q N 0.238 119.901 119.800 -0.227 0.000 2.172 22 Q HA -0.149 4.192 4.340 0.001 0.000 0.200 22 Q C 2.269 178.176 176.000 -0.155 0.000 0.964 22 Q CA 1.287 56.997 55.803 -0.155 0.000 0.855 22 Q CB -0.075 28.620 28.738 -0.072 0.000 0.918 22 Q HN 0.478 nan 8.270 nan 0.000 0.444 23 L N 0.220 121.297 121.223 -0.244 0.000 2.072 23 L HA -0.128 4.213 4.340 0.001 0.000 0.205 23 L C 1.879 178.603 176.870 -0.243 0.000 1.079 23 L CA 1.105 55.758 54.840 -0.312 0.000 0.752 23 L CB -0.205 41.465 42.059 -0.648 0.000 0.906 23 L HN 0.052 nan 8.230 nan 0.000 0.436 24 I N -0.498 119.926 120.570 -0.244 0.000 2.404 24 I HA -0.147 4.024 4.170 0.001 0.000 0.231 24 I C 2.261 178.353 176.117 -0.040 0.000 1.064 24 I CA 1.154 62.376 61.300 -0.130 0.000 1.383 24 I CB -1.602 36.340 38.000 -0.098 0.000 1.171 24 I HN 0.319 nan 8.210 nan 0.000 0.422 25 Q N 0.823 120.619 119.800 -0.007 0.000 2.515 25 Q HA -0.058 4.283 4.340 0.001 0.000 0.212 25 Q C -0.027 176.062 176.000 0.148 0.000 0.970 25 Q CA 0.056 55.922 55.803 0.105 0.000 0.941 25 Q CB -0.455 28.412 28.738 0.215 0.000 0.998 25 Q HN 0.482 nan 8.270 nan 0.000 0.518 26 N N 1.292 120.012 118.700 0.032 0.000 2.650 26 N HA -0.239 4.502 4.740 0.001 0.000 0.272 26 N C -1.288 174.313 175.510 0.152 0.000 1.058 26 N CA 0.368 53.444 53.050 0.044 0.000 0.765 26 N CB -0.842 37.668 38.487 0.039 0.000 0.902 26 N HN 0.568 nan 8.380 nan 0.000 0.551 27 H N -1.031 118.049 119.070 0.017 0.000 3.093 27 H HA 0.252 4.809 4.556 0.001 0.000 0.312 27 H C -1.556 173.826 175.328 0.090 0.000 1.213 27 H CA -0.950 55.129 56.048 0.052 0.000 1.366 27 H CB -0.211 29.568 29.762 0.029 0.000 1.998 27 H HN 0.060 nan 8.280 nan 0.000 0.522 28 F N 4.305 124.219 119.950 -0.059 0.000 2.466 28 F HA 0.415 4.942 4.527 0.001 0.000 0.363 28 F C -0.559 175.204 175.800 -0.062 0.000 1.109 28 F CA -0.544 57.398 58.000 -0.096 0.000 1.161 28 F CB 0.371 39.354 39.000 -0.029 0.000 1.117 28 F HN 0.501 nan 8.300 nan 0.000 0.539 29 V N 7.191 126.682 119.914 -0.705 0.000 2.421 29 V HA -0.045 4.075 4.120 0.001 0.000 0.271 29 V C 0.865 176.306 176.094 -1.087 0.000 1.031 29 V CA 0.100 62.028 62.300 -0.621 0.000 1.032 29 V CB 0.547 32.146 31.823 -0.373 0.000 1.009 29 V HN 0.777 nan 8.190 nan 0.000 0.477 30 D N 3.106 123.052 120.400 -0.756 0.000 2.349 30 D HA 0.013 4.653 4.640 0.001 0.000 0.224 30 D C 0.533 176.702 176.300 -0.217 0.000 1.029 30 D CA 0.309 53.976 54.000 -0.556 0.000 0.879 30 D CB 0.499 41.211 40.800 -0.146 0.000 0.906 30 D HN 0.778 nan 8.370 nan 0.000 0.528 31 E N -0.693 119.405 120.200 -0.169 0.000 2.235 31 E HA 0.298 4.648 4.350 0.001 0.000 0.265 31 E C -1.170 175.465 176.600 0.058 0.000 0.940 31 E CA -0.920 55.464 56.400 -0.027 0.000 0.819 31 E CB 0.760 30.451 29.700 -0.014 0.000 1.206 31 E HN 0.007 nan 8.360 nan 0.000 0.409 32 Y N 1.804 122.075 120.300 -0.048 0.000 2.369 32 Y HA 0.423 4.973 4.550 0.001 0.000 0.337 32 Y C -1.193 174.694 175.900 -0.022 0.000 0.961 32 Y CA -1.795 56.286 58.100 -0.032 0.000 1.186 32 Y CB 0.710 39.165 38.460 -0.008 0.000 1.139 32 Y HN 0.493 nan 8.280 nan 0.000 0.494 33 D N 8.469 128.927 120.400 0.097 0.000 2.440 33 D HA 0.389 5.029 4.640 0.001 0.000 0.252 33 D C -2.928 173.317 176.300 -0.092 0.000 1.180 33 D CA -2.148 51.796 54.000 -0.093 0.000 0.894 33 D CB 1.327 42.115 40.800 -0.021 0.000 1.111 33 D HN 0.259 nan 8.370 nan 0.000 0.544 34 P HA 0.035 nan 4.420 nan 0.000 0.256 34 P C -0.489 176.739 177.300 -0.120 0.000 1.173 34 P CA 0.278 63.288 63.100 -0.151 0.000 0.768 34 P CB 0.390 31.968 31.700 -0.203 0.000 0.758 35 T N 3.879 118.386 114.554 -0.078 0.000 2.884 35 T HA 0.211 4.561 4.350 0.001 0.000 0.298 35 T C 1.603 176.119 174.700 -0.307 0.000 0.998 35 T CA -0.110 61.917 62.100 -0.122 0.000 1.124 35 T CB 0.717 69.557 68.868 -0.046 0.000 0.931 35 T HN 0.236 nan 8.240 nan 0.000 0.531 36 I N 0.817 121.214 120.570 -0.289 0.000 2.681 36 I HA 0.264 4.435 4.170 0.001 0.000 0.247 36 I C 0.937 176.967 176.117 -0.146 0.000 1.091 36 I CA 0.329 61.400 61.300 -0.381 0.000 1.442 36 I CB 0.401 38.299 38.000 -0.170 0.000 1.219 36 I HN 0.596 nan 8.210 nan 0.000 0.451 37 E N 1.044 121.201 120.200 -0.072 0.000 2.879 37 E HA 0.156 4.506 4.350 0.001 0.000 0.345 37 E C -2.072 174.517 176.600 -0.018 0.000 0.955 37 E CA -0.383 55.996 56.400 -0.034 0.000 0.801 37 E CB 1.236 30.940 29.700 0.008 0.000 1.324 37 E HN 0.042 nan 8.360 nan 0.000 0.417 38 D N 2.159 122.564 120.400 0.008 0.000 2.819 38 D HA 0.343 4.984 4.640 0.001 0.000 0.232 38 D C -1.073 175.258 176.300 0.052 0.000 1.160 38 D CA -0.450 53.554 54.000 0.007 0.000 0.858 38 D CB 2.069 42.921 40.800 0.087 0.000 1.610 38 D HN 0.335 nan 8.370 nan 0.000 0.481 39 S N 0.628 116.277 115.700 -0.086 0.000 2.519 39 S HA 0.706 5.177 4.470 0.001 0.000 0.309 39 S C -1.054 173.453 174.600 -0.156 0.000 1.100 39 S CA -0.699 57.495 58.200 -0.010 0.000 1.059 39 S CB 0.943 64.128 63.200 -0.026 0.000 1.008 39 S HN 0.290 nan 8.310 nan 0.000 0.478 40 Y N 1.315 121.591 120.300 -0.040 0.000 2.650 40 Y HA 0.804 5.354 4.550 0.001 0.000 0.331 40 Y C 0.534 176.406 175.900 -0.047 0.000 1.082 40 Y CA -1.113 56.959 58.100 -0.048 0.000 1.171 40 Y CB 1.630 40.048 38.460 -0.070 0.000 1.326 40 Y HN 0.932 nan 8.280 nan 0.000 0.513 41 R N 0.610 121.172 120.500 0.103 0.000 2.633 41 R HA 0.592 4.933 4.340 0.001 0.000 0.256 41 R C -2.199 174.112 176.300 0.019 0.000 1.131 41 R CA -1.022 55.102 56.100 0.040 0.000 0.994 41 R CB 1.689 31.999 30.300 0.016 0.000 1.261 41 R HN 0.711 nan 8.270 nan 0.000 0.446 42 K N 1.733 122.132 120.400 -0.002 0.000 2.482 42 K HA 0.209 4.530 4.320 0.001 0.000 0.257 42 K C -1.359 175.231 176.600 -0.016 0.000 0.969 42 K CA -0.912 55.369 56.287 -0.010 0.000 0.842 42 K CB 2.669 35.155 32.500 -0.023 0.000 1.359 42 K HN 0.635 nan 8.250 nan 0.000 0.441 43 Q N 2.351 122.141 119.800 -0.015 0.000 2.323 43 Q HA 0.290 4.631 4.340 0.001 0.000 0.257 43 Q C -1.209 174.782 176.000 -0.015 0.000 1.022 43 Q CA -0.384 55.407 55.803 -0.021 0.000 0.919 43 Q CB 0.607 29.334 28.738 -0.019 0.000 1.220 43 Q HN 0.361 nan 8.270 nan 0.000 0.427 44 V N 1.476 121.378 119.914 -0.021 0.000 2.876 44 V HA 0.715 4.836 4.120 0.001 0.000 0.312 44 V C -0.994 175.074 176.094 -0.044 0.000 1.085 44 V CA -1.168 61.129 62.300 -0.004 0.000 0.945 44 V CB 1.853 33.715 31.823 0.066 0.000 1.017 44 V HN 0.406 nan 8.190 nan 0.000 0.428 45 V N 5.253 125.132 119.914 -0.059 0.000 2.304 45 V HA 0.608 4.729 4.120 0.001 0.000 0.278 45 V C -0.536 175.455 176.094 -0.173 0.000 1.018 45 V CA -0.256 61.988 62.300 -0.094 0.000 0.814 45 V CB 0.588 32.369 31.823 -0.070 0.000 1.021 45 V HN 0.771 nan 8.190 nan 0.000 0.440 46 I N 6.155 126.607 120.570 -0.196 0.000 2.355 46 I HA 0.522 4.692 4.170 0.001 0.000 0.288 46 I C -0.087 175.932 176.117 -0.163 0.000 0.999 46 I CA -0.630 60.486 61.300 -0.306 0.000 1.163 46 I CB 1.442 39.260 38.000 -0.305 0.000 1.316 46 I HN 0.507 nan 8.210 nan 0.000 0.454 47 D N 5.403 125.711 120.400 -0.154 0.000 2.716 47 D HA -0.176 4.465 4.640 0.001 0.000 0.239 47 D C 1.186 177.452 176.300 -0.057 0.000 1.125 47 D CA 1.500 55.453 54.000 -0.080 0.000 0.681 47 D CB -0.998 39.776 40.800 -0.044 0.000 1.070 47 D HN 1.141 nan 8.370 nan 0.000 0.432 48 G N 0.089 108.849 108.800 -0.066 0.000 2.412 48 G HA2 -0.411 3.550 3.960 0.001 0.000 0.252 48 G HA3 -0.411 3.550 3.960 0.001 0.000 0.252 48 G C 0.243 175.114 174.900 -0.048 0.000 1.038 48 G CA 0.749 45.820 45.100 -0.048 0.000 0.628 48 G HN 0.628 nan 8.290 nan 0.000 0.531 49 E N 1.626 121.796 120.200 -0.050 0.000 2.324 49 E HA 0.420 4.770 4.350 0.001 0.000 0.271 49 E C 0.148 176.702 176.600 -0.077 0.000 1.028 49 E CA 0.406 56.776 56.400 -0.051 0.000 0.890 49 E CB 0.369 30.051 29.700 -0.031 0.000 1.004 49 E HN 0.183 nan 8.360 nan 0.000 0.431 50 T N 4.865 119.373 114.554 -0.076 0.000 2.728 50 T HA 0.398 4.748 4.350 0.001 0.000 0.296 50 T C -0.384 174.242 174.700 -0.123 0.000 0.940 50 T CA -0.668 61.382 62.100 -0.084 0.000 1.013 50 T CB -0.615 68.217 68.868 -0.061 0.000 0.912 50 T HN 0.530 nan 8.240 nan 0.000 0.484 51 C N 4.509 123.717 119.300 -0.153 0.000 2.971 51 C HA 0.799 5.259 4.460 0.001 0.000 0.310 51 C C -0.443 174.447 174.990 -0.166 0.000 1.285 51 C CA -1.406 57.469 59.018 -0.239 0.000 1.593 51 C CB 0.425 27.888 27.740 -0.462 0.000 2.076 51 C HN 0.934 nan 8.230 nan 0.000 0.472 52 L N 2.404 123.523 121.223 -0.173 0.000 2.345 52 L HA 0.639 4.979 4.340 0.001 0.000 0.274 52 L C -1.083 175.741 176.870 -0.075 0.000 0.999 52 L CA -0.547 54.238 54.840 -0.091 0.000 0.849 52 L CB 0.952 42.973 42.059 -0.063 0.000 1.220 52 L HN 0.805 nan 8.230 nan 0.000 0.422 53 L N 1.716 122.920 121.223 -0.031 0.000 2.276 53 L HA 0.547 4.887 4.340 0.001 0.000 0.286 53 L C -0.129 176.766 176.870 0.041 0.000 1.061 53 L CA -0.122 54.740 54.840 0.037 0.000 0.807 53 L CB 0.688 42.801 42.059 0.091 0.000 1.177 53 L HN 0.375 nan 8.230 nan 0.000 0.429 54 D N 4.149 124.584 120.400 0.058 0.000 2.359 54 D HA 0.351 4.992 4.640 0.001 0.000 0.230 54 D C -0.716 175.619 176.300 0.058 0.000 1.118 54 D CA -0.189 53.840 54.000 0.049 0.000 0.844 54 D CB 0.886 41.710 40.800 0.040 0.000 1.059 54 D HN 0.615 nan 8.370 nan 0.000 0.493 55 I N 4.365 124.980 120.570 0.074 0.000 2.321 55 I HA 0.145 4.315 4.170 0.001 0.000 0.291 55 I C -0.129 176.047 176.117 0.099 0.000 0.998 55 I CA -0.941 60.412 61.300 0.088 0.000 1.227 55 I CB 1.652 39.698 38.000 0.076 0.000 1.368 55 I HN 0.187 nan 8.210 nan 0.000 0.466 56 L N 6.940 128.183 121.223 0.034 0.000 2.265 56 L HA 0.389 4.729 4.340 0.001 0.000 0.289 56 L C -0.484 176.365 176.870 -0.036 0.000 1.033 56 L CA -0.010 54.825 54.840 -0.008 0.000 0.814 56 L CB 0.939 42.952 42.059 -0.076 0.000 1.203 56 L HN 0.411 nan 8.230 nan 0.000 0.423 57 D N 3.149 123.555 120.400 0.010 0.000 2.380 57 D HA 0.191 4.831 4.640 0.001 0.000 0.230 57 D C -0.153 176.091 176.300 -0.092 0.000 1.154 57 D CA 0.091 54.083 54.000 -0.013 0.000 0.859 57 D CB 0.848 41.698 40.800 0.083 0.000 1.045 57 D HN 0.582 nan 8.370 nan 0.000 0.495 58 T N 1.823 116.285 114.554 -0.154 0.000 2.849 58 T HA 0.586 4.936 4.350 0.001 0.000 0.284 58 T C -0.259 174.393 174.700 -0.080 0.000 1.004 58 T CA -0.587 61.390 62.100 -0.205 0.000 1.021 58 T CB 0.619 69.334 68.868 -0.255 0.000 1.013 58 T HN 0.409 nan 8.240 nan 0.000 0.527 59 A N 1.571 124.371 122.820 -0.033 0.000 2.328 59 A HA 0.577 4.897 4.320 0.001 0.000 0.284 59 A C 1.340 178.980 177.584 0.093 0.000 1.160 59 A CA -0.103 51.919 52.037 -0.025 0.000 0.818 59 A CB 0.485 19.432 19.000 -0.089 0.000 1.087 59 A HN 0.992 nan 8.150 nan 0.000 0.504 60 G N 0.930 109.787 108.800 0.096 0.000 2.603 60 G HA2 0.130 4.090 3.960 0.001 0.000 0.214 60 G HA3 0.130 4.090 3.960 0.001 0.000 0.214 60 G C 0.687 175.715 174.900 0.213 0.000 1.140 60 G CA 0.173 45.371 45.100 0.164 0.000 0.800 60 G HN 0.669 nan 8.290 nan 0.000 0.533 61 Q N 0.403 120.335 119.800 0.221 0.000 2.311 61 Q HA 0.280 4.621 4.340 0.001 0.000 0.272 61 Q C 1.359 177.539 176.000 0.300 0.000 1.012 61 Q CA 0.066 56.042 55.803 0.288 0.000 0.891 61 Q CB 1.460 30.453 28.738 0.425 0.000 1.201 61 Q HN 0.505 nan 8.270 nan 0.000 0.391 62 E N 1.869 122.193 120.200 0.206 0.000 2.418 62 E HA -0.186 4.165 4.350 0.001 0.000 0.197 62 E C 0.242 176.914 176.600 0.120 0.000 1.026 62 E CA 1.365 57.855 56.400 0.150 0.000 0.862 62 E CB 0.031 29.785 29.700 0.090 0.000 0.799 62 E HN 0.700 nan 8.360 nan 0.000 0.518 63 E N -0.465 119.803 120.200 0.114 0.000 2.347 63 E HA -0.122 4.229 4.350 0.001 0.000 0.196 63 E C 0.021 176.495 176.600 -0.210 0.000 1.008 63 E CA 0.660 57.014 56.400 -0.076 0.000 0.852 63 E CB -0.110 29.483 29.700 -0.178 0.000 0.783 63 E HN 0.482 nan 8.360 nan 0.000 0.505 64 Y N 0.241 120.587 120.300 0.076 0.000 2.736 64 Y HA 0.132 4.682 4.550 0.001 0.000 0.293 64 Y C 1.666 177.632 175.900 0.110 0.000 1.062 64 Y CA -0.425 57.728 58.100 0.088 0.000 1.247 64 Y CB -0.017 38.503 38.460 0.100 0.000 1.200 64 Y HN 0.014 nan 8.280 nan 0.000 0.552 65 S N 0.697 116.504 115.700 0.179 0.000 2.462 65 S HA -0.308 4.162 4.470 0.001 0.000 0.219 65 S C 2.531 177.192 174.600 0.102 0.000 1.048 65 S CA 1.045 59.325 58.200 0.133 0.000 1.119 65 S CB -1.056 62.184 63.200 0.065 0.000 1.100 65 S HN 0.476 nan 8.310 nan 0.000 0.411 66 A N 2.425 125.277 122.820 0.052 0.000 1.888 66 A HA -0.372 3.949 4.320 0.001 0.000 0.249 66 A C 2.927 180.509 177.584 -0.002 0.000 2.120 66 A CA 4.703 56.751 52.037 0.019 0.000 0.772 66 A CB -2.044 16.970 19.000 0.023 0.000 0.844 66 A HN 1.593 nan 8.150 nan 0.000 0.525 67 M N 0.489 120.127 119.600 0.062 0.000 2.252 67 M HA -0.279 4.201 4.480 0.001 0.000 0.257 67 M C 2.093 178.208 176.300 -0.307 0.000 1.077 67 M CA 3.289 58.624 55.300 0.060 0.000 1.066 67 M CB -1.970 30.805 32.600 0.291 0.000 1.380 67 M HN 0.868 nan 8.290 nan 0.000 0.412 68 R N 0.227 120.514 120.500 -0.355 0.000 2.133 68 R HA -0.255 4.085 4.340 0.001 0.000 0.245 68 R C 1.772 177.550 176.300 -0.871 0.000 1.137 68 R CA 2.076 57.686 56.100 -0.817 0.000 0.947 68 R CB -1.546 28.639 30.300 -0.191 0.000 0.865 68 R HN 0.533 nan 8.270 nan 0.000 0.437 69 D N 0.616 120.780 120.400 -0.394 0.000 2.120 69 D HA -0.234 4.406 4.640 0.001 0.000 0.191 69 D C 2.063 178.235 176.300 -0.213 0.000 0.994 69 D CA 1.795 55.651 54.000 -0.239 0.000 0.838 69 D CB -0.647 40.078 40.800 -0.126 0.000 0.976 69 D HN 0.409 nan 8.370 nan 0.000 0.447 70 Q N -0.720 118.985 119.800 -0.157 0.000 2.142 70 Q HA -0.289 4.051 4.340 0.001 0.000 0.213 70 Q C 2.322 178.347 176.000 0.043 0.000 1.004 70 Q CA 2.229 58.008 55.803 -0.040 0.000 0.883 70 Q CB -0.281 28.462 28.738 0.008 0.000 0.939 70 Q HN 0.614 nan 8.270 nan 0.000 0.413 71 Y N -2.401 117.956 120.300 0.094 0.000 2.475 71 Y HA 0.172 4.723 4.550 0.001 0.000 0.289 71 Y C 1.650 177.654 175.900 0.172 0.000 1.121 71 Y CA 0.466 58.632 58.100 0.110 0.000 1.257 71 Y CB -0.462 38.061 38.460 0.105 0.000 1.026 71 Y HN 0.025 nan 8.280 nan 0.000 0.555 72 M N 0.185 119.951 119.600 0.276 0.000 2.562 72 M HA 0.021 4.501 4.480 0.001 0.000 0.257 72 M C 1.880 178.381 176.300 0.335 0.000 1.099 72 M CA 1.005 56.569 55.300 0.441 0.000 1.099 72 M CB -0.026 32.658 32.600 0.140 0.000 1.427 72 M HN 0.221 nan 8.290 nan 0.000 0.489 73 R N -0.154 120.453 120.500 0.180 0.000 2.055 73 R HA -0.016 4.325 4.340 0.001 0.000 0.226 73 R C 1.013 177.402 176.300 0.149 0.000 1.135 73 R CA 1.540 57.718 56.100 0.130 0.000 0.959 73 R CB -0.605 29.738 30.300 0.071 0.000 0.854 73 R HN 0.295 nan 8.270 nan 0.000 0.431 74 T N -0.405 114.233 114.554 0.140 0.000 3.598 74 T HA 0.525 4.876 4.350 0.001 0.000 0.343 74 T C -0.022 174.727 174.700 0.081 0.000 1.697 74 T CA -0.574 61.588 62.100 0.103 0.000 1.247 74 T CB 0.946 69.865 68.868 0.085 0.000 1.210 74 T HN 0.282 nan 8.240 nan 0.000 0.820 75 G N 0.953 109.787 108.800 0.057 0.000 2.760 75 G HA2 0.469 4.430 3.960 0.001 0.000 0.296 75 G HA3 0.469 4.430 3.960 0.001 0.000 0.296 75 G C -0.126 174.694 174.900 -0.134 0.000 1.427 75 G CA -0.868 44.157 45.100 -0.124 0.000 1.109 75 G HN 0.295 nan 8.290 nan 0.000 0.553 76 E N 0.862 120.975 120.200 -0.145 0.000 2.060 76 E HA 0.189 4.540 4.350 0.001 0.000 0.189 76 E C 1.502 178.033 176.600 -0.116 0.000 0.974 76 E CA 0.976 57.328 56.400 -0.080 0.000 0.808 76 E CB 0.337 29.993 29.700 -0.074 0.000 0.768 76 E HN 0.566 nan 8.360 nan 0.000 0.453 77 G N -0.466 108.184 108.800 -0.249 0.000 2.498 77 G HA2 0.575 4.536 3.960 0.001 0.000 0.312 77 G HA3 0.575 4.536 3.960 0.001 0.000 0.312 77 G C -1.356 173.283 174.900 -0.435 0.000 1.230 77 G CA -0.594 44.394 45.100 -0.187 0.000 0.968 77 G HN -0.016 nan 8.290 nan 0.000 0.481 78 F N 0.226 120.151 119.950 -0.041 0.000 2.557 78 F HA 0.448 4.975 4.527 0.001 0.000 0.316 78 F C 0.052 175.800 175.800 -0.086 0.000 1.141 78 F CA -0.834 57.136 58.000 -0.050 0.000 0.922 78 F CB 2.370 41.347 39.000 -0.038 0.000 1.194 78 F HN 0.471 nan 8.300 nan 0.000 0.443 79 L N 1.303 122.538 121.223 0.020 0.000 2.305 79 L HA 0.763 5.104 4.340 0.001 0.000 0.284 79 L C -1.129 175.713 176.870 -0.046 0.000 1.013 79 L CA -0.531 54.267 54.840 -0.070 0.000 0.819 79 L CB 1.150 43.050 42.059 -0.266 0.000 1.227 79 L HN 0.532 nan 8.230 nan 0.000 0.417 80 C N 4.085 123.382 119.300 -0.005 0.000 2.394 80 C HA 0.610 5.071 4.460 0.001 0.000 0.362 80 C C 0.583 175.586 174.990 0.021 0.000 1.268 80 C CA -0.437 58.576 59.018 -0.009 0.000 1.828 80 C CB 0.406 28.175 27.740 0.049 0.000 2.442 80 C HN 0.662 nan 8.230 nan 0.000 0.549 81 V N 5.099 124.991 119.914 -0.036 0.000 2.459 81 V HA 0.665 4.786 4.120 0.001 0.000 0.295 81 V C -0.268 175.891 176.094 0.108 0.000 1.029 81 V CA -0.382 61.903 62.300 -0.024 0.000 0.874 81 V CB 1.115 32.878 31.823 -0.101 0.000 0.985 81 V HN 0.770 nan 8.190 nan 0.000 0.438 82 F N 2.357 122.356 119.950 0.081 0.000 2.588 82 F HA 0.972 5.499 4.527 0.001 0.000 0.314 82 F C -0.144 175.706 175.800 0.082 0.000 1.069 82 F CA -1.463 56.609 58.000 0.121 0.000 0.931 82 F CB 1.600 40.752 39.000 0.254 0.000 1.260 82 F HN 0.575 nan 8.300 nan 0.000 0.465 83 A N 3.057 126.020 122.820 0.239 0.000 2.274 83 A HA 0.561 4.881 4.320 0.001 0.000 0.309 83 A C 0.673 178.394 177.584 0.228 0.000 1.226 83 A CA -0.582 51.507 52.037 0.085 0.000 0.853 83 A CB 0.035 19.072 19.000 0.060 0.000 1.146 83 A HN 1.088 nan 8.150 nan 0.000 0.518 84 I N 0.845 121.480 120.570 0.109 0.000 3.164 84 I HA -0.118 4.052 4.170 0.001 0.000 0.278 84 I C 0.979 177.153 176.117 0.094 0.000 1.320 84 I CA 1.431 62.832 61.300 0.167 0.000 1.422 84 I CB -0.566 37.484 38.000 0.083 0.000 1.066 84 I HN 0.560 nan 8.210 nan 0.000 0.503 85 N N 0.397 119.143 118.700 0.076 0.000 2.282 85 N HA 0.058 4.798 4.740 0.001 0.000 0.240 85 N C -0.274 175.274 175.510 0.063 0.000 1.182 85 N CA -0.082 52.998 53.050 0.050 0.000 0.874 85 N CB -0.289 38.215 38.487 0.027 0.000 1.126 85 N HN 0.386 nan 8.380 nan 0.000 0.516 86 N N 0.578 119.339 118.700 0.101 0.000 2.727 86 N HA 0.158 4.899 4.740 0.001 0.000 0.252 86 N C -0.021 175.570 175.510 0.134 0.000 1.283 86 N CA -0.076 53.039 53.050 0.109 0.000 0.782 86 N CB 0.896 39.454 38.487 0.118 0.000 1.199 86 N HN -0.093 nan 8.380 nan 0.000 0.520 87 T N 1.036 115.646 114.554 0.094 0.000 2.721 87 T HA -0.200 4.151 4.350 0.001 0.000 0.268 87 T C 1.617 176.394 174.700 0.128 0.000 1.038 87 T CA 1.398 63.556 62.100 0.096 0.000 1.145 87 T CB 0.202 69.107 68.868 0.061 0.000 0.858 87 T HN 0.473 nan 8.240 nan 0.000 0.459 88 K N 0.885 121.350 120.400 0.108 0.000 2.148 88 K HA -0.093 4.228 4.320 0.001 0.000 0.204 88 K C 2.592 179.274 176.600 0.137 0.000 1.050 88 K CA 1.392 57.739 56.287 0.100 0.000 0.942 88 K CB -0.151 32.399 32.500 0.082 0.000 0.724 88 K HN 0.445 nan 8.250 nan 0.000 0.446 89 S N -0.093 115.716 115.700 0.181 0.000 2.419 89 S HA -0.171 4.299 4.470 0.001 0.000 0.233 89 S C 1.817 176.586 174.600 0.282 0.000 1.016 89 S CA 0.665 59.010 58.200 0.242 0.000 0.974 89 S CB -0.568 62.789 63.200 0.261 0.000 0.786 89 S HN 0.441 nan 8.310 nan 0.000 0.492 90 F N 2.265 122.211 119.950 -0.007 0.000 2.053 90 F HA -0.005 4.522 4.527 0.001 0.000 0.292 90 F C 2.495 178.222 175.800 -0.121 0.000 1.125 90 F CA 1.580 59.415 58.000 -0.275 0.000 1.193 90 F CB -0.167 38.553 39.000 -0.468 0.000 0.996 90 F HN 0.191 nan 8.300 nan 0.000 0.470 91 E N -0.061 120.083 120.200 -0.094 0.000 2.273 91 E HA -0.262 4.088 4.350 0.001 0.000 0.198 91 E C 1.400 177.955 176.600 -0.074 0.000 1.002 91 E CA 1.340 57.642 56.400 -0.164 0.000 0.828 91 E CB -0.226 29.445 29.700 -0.048 0.000 0.747 91 E HN 0.441 nan 8.360 nan 0.000 0.491 92 D N 0.098 120.515 120.400 0.028 0.000 2.317 92 D HA -0.060 4.581 4.640 0.001 0.000 0.211 92 D C 1.623 178.044 176.300 0.201 0.000 0.966 92 D CA 0.326 54.387 54.000 0.102 0.000 0.876 92 D CB 0.098 41.016 40.800 0.197 0.000 0.927 92 D HN 0.117 nan 8.370 nan 0.000 0.519 93 I N 0.449 121.113 120.570 0.157 0.000 2.361 93 I HA -0.240 3.930 4.170 0.001 0.000 0.251 93 I C 2.147 178.356 176.117 0.153 0.000 1.133 93 I CA 1.114 62.539 61.300 0.208 0.000 1.413 93 I CB -0.968 37.098 38.000 0.110 0.000 1.073 93 I HN 0.143 nan 8.210 nan 0.000 0.424 94 H N 1.880 120.953 119.070 0.005 0.000 2.293 94 H HA -0.236 4.320 4.556 0.001 0.000 0.300 94 H C 2.311 177.617 175.328 -0.035 0.000 1.082 94 H CA 2.460 58.519 56.048 0.019 0.000 1.308 94 H CB -0.023 29.726 29.762 -0.021 0.000 1.375 94 H HN 0.506 nan 8.280 nan 0.000 0.495 95 Q N -1.414 118.366 119.800 -0.034 0.000 2.224 95 Q HA -0.167 4.174 4.340 0.001 0.000 0.203 95 Q C 1.583 177.457 176.000 -0.210 0.000 0.970 95 Q CA 1.423 57.133 55.803 -0.154 0.000 0.865 95 Q CB -0.445 28.202 28.738 -0.150 0.000 0.922 95 Q HN 0.488 nan 8.270 nan 0.000 0.445 96 Y N 1.118 121.358 120.300 -0.099 0.000 2.163 96 Y HA -0.088 4.462 4.550 0.001 0.000 0.288 96 Y C 2.667 178.442 175.900 -0.209 0.000 1.136 96 Y CA 1.195 59.230 58.100 -0.107 0.000 1.147 96 Y CB -0.204 38.225 38.460 -0.050 0.000 0.987 96 Y HN 0.081 nan 8.280 nan 0.000 0.509 97 R N 0.929 121.363 120.500 -0.110 0.000 2.096 97 R HA -0.190 4.151 4.340 0.001 0.000 0.240 97 R C 1.793 177.902 176.300 -0.318 0.000 1.139 97 R CA 1.933 57.845 56.100 -0.312 0.000 0.952 97 R CB -0.285 29.680 30.300 -0.558 0.000 0.854 97 R HN 0.338 nan 8.270 nan 0.000 0.436 98 E N 0.766 120.774 120.200 -0.320 0.000 2.051 98 E HA -0.184 4.166 4.350 0.001 0.000 0.192 98 E C 2.087 178.570 176.600 -0.195 0.000 0.991 98 E CA 1.163 57.406 56.400 -0.261 0.000 0.799 98 E CB -0.293 29.251 29.700 -0.260 0.000 0.748 98 E HN 0.500 nan 8.360 nan 0.000 0.449 99 Q N 0.034 119.728 119.800 -0.175 0.000 2.291 99 Q HA -0.069 4.271 4.340 0.001 0.000 0.206 99 Q C 2.238 178.137 176.000 -0.169 0.000 0.976 99 Q CA 0.748 56.464 55.803 -0.144 0.000 0.875 99 Q CB -0.069 28.598 28.738 -0.118 0.000 0.927 99 Q HN 0.314 nan 8.270 nan 0.000 0.450 100 I N 0.971 121.399 120.570 -0.237 0.000 2.206 100 I HA -0.256 3.915 4.170 0.001 0.000 0.239 100 I C 2.139 178.099 176.117 -0.261 0.000 1.078 100 I CA 1.190 62.270 61.300 -0.367 0.000 1.367 100 I CB -0.271 37.377 38.000 -0.587 0.000 1.078 100 I HN 0.145 nan 8.210 nan 0.000 0.413 101 K N 0.834 121.101 120.400 -0.222 0.000 2.555 101 K HA -0.068 4.252 4.320 0.001 0.000 0.193 101 K C 2.112 178.647 176.600 -0.108 0.000 1.032 101 K CA 0.544 56.741 56.287 -0.150 0.000 1.004 101 K CB 0.077 32.489 32.500 -0.147 0.000 0.804 101 K HN 0.169 nan 8.250 nan 0.000 0.496 102 R N 1.663 122.093 120.500 -0.116 0.000 2.087 102 R HA -0.031 4.309 4.340 0.001 0.000 0.216 102 R C 2.245 178.505 176.300 -0.066 0.000 1.114 102 R CA 1.453 57.502 56.100 -0.085 0.000 1.002 102 R CB -0.298 29.948 30.300 -0.090 0.000 0.903 102 R HN 0.256 nan 8.270 nan 0.000 0.445 103 V N -0.532 119.338 119.914 -0.074 0.000 2.667 103 V HA -0.010 4.111 4.120 0.001 0.000 0.252 103 V C 1.901 177.979 176.094 -0.026 0.000 1.065 103 V CA 1.585 63.855 62.300 -0.050 0.000 1.083 103 V CB -0.384 31.406 31.823 -0.055 0.000 0.692 103 V HN 0.027 nan 8.190 nan 0.000 0.468 104 K N 0.021 120.403 120.400 -0.030 0.000 2.365 104 K HA 0.084 4.404 4.320 0.001 0.000 0.197 104 K C 0.753 177.354 176.600 0.001 0.000 1.042 104 K CA 0.826 57.115 56.287 0.003 0.000 0.987 104 K CB -0.269 32.237 32.500 0.010 0.000 0.779 104 K HN 0.607 nan 8.250 nan 0.000 0.484 105 D N 0.380 120.770 120.400 -0.018 0.000 2.828 105 D HA -0.140 4.501 4.640 0.001 0.000 0.241 105 D C -1.579 174.720 176.300 -0.001 0.000 1.142 105 D CA 0.820 54.812 54.000 -0.013 0.000 0.755 105 D CB -1.310 39.487 40.800 -0.005 0.000 1.014 105 D HN 0.171 nan 8.370 nan 0.000 0.420 106 S N 0.490 116.185 115.700 -0.008 0.000 2.548 106 S HA 0.299 4.770 4.470 0.001 0.000 0.278 106 S C -0.128 174.467 174.600 -0.008 0.000 1.150 106 S CA -0.984 57.222 58.200 0.010 0.000 0.907 106 S CB 1.745 64.969 63.200 0.040 0.000 1.108 106 S HN -0.024 nan 8.310 nan 0.000 0.459 107 D N 1.259 121.663 120.400 0.007 0.000 2.319 107 D HA 0.221 4.862 4.640 0.001 0.000 0.230 107 D C -0.579 175.719 176.300 -0.003 0.000 1.094 107 D CA 0.683 54.680 54.000 -0.006 0.000 0.856 107 D CB 0.225 41.030 40.800 0.009 0.000 0.915 107 D HN 0.460 nan 8.370 nan 0.000 0.517 108 D N 0.040 120.444 120.400 0.007 0.000 2.452 108 D HA 0.156 4.796 4.640 0.001 0.000 0.226 108 D C -1.461 174.759 176.300 -0.132 0.000 1.366 108 D CA -0.397 53.581 54.000 -0.035 0.000 0.986 108 D CB 1.007 41.866 40.800 0.098 0.000 1.420 108 D HN -0.289 nan 8.370 nan 0.000 0.583 109 V N 4.260 124.056 119.914 -0.197 0.000 2.735 109 V HA 0.546 4.666 4.120 0.001 0.000 0.310 109 V C -2.136 173.844 176.094 -0.189 0.000 1.061 109 V CA -1.881 60.329 62.300 -0.150 0.000 0.913 109 V CB 2.208 34.016 31.823 -0.025 0.000 1.005 109 V HN 0.417 nan 8.190 nan 0.000 0.428 110 P HA 0.289 nan 4.420 nan 0.000 0.263 110 P C -0.686 176.628 177.300 0.023 0.000 1.195 110 P CA 0.279 63.321 63.100 -0.097 0.000 0.762 110 P CB 0.240 31.905 31.700 -0.057 0.000 0.799 111 M N 3.108 122.709 119.600 0.002 0.000 2.296 111 M HA 0.260 4.740 4.480 0.001 0.000 0.268 111 M C -1.833 174.488 176.300 0.036 0.000 1.048 111 M CA -0.603 54.721 55.300 0.041 0.000 0.966 111 M CB 1.638 34.238 32.600 -0.001 0.000 1.912 111 M HN -0.078 nan 8.290 nan 0.000 0.484 112 V N 4.252 124.187 119.914 0.034 0.000 2.630 112 V HA 0.595 4.716 4.120 0.001 0.000 0.305 112 V C -0.917 175.222 176.094 0.076 0.000 1.046 112 V CA -0.858 61.467 62.300 0.042 0.000 0.934 112 V CB 1.943 33.755 31.823 -0.017 0.000 1.003 112 V HN 0.739 nan 8.190 nan 0.000 0.451 113 L N 4.940 126.263 121.223 0.167 0.000 2.305 113 L HA 0.669 5.010 4.340 0.001 0.000 0.284 113 L C -0.513 176.523 176.870 0.277 0.000 1.013 113 L CA 0.096 55.102 54.840 0.276 0.000 0.819 113 L CB 1.572 43.884 42.059 0.422 0.000 1.227 113 L HN 0.454 nan 8.230 nan 0.000 0.417 114 V N 4.101 124.082 119.914 0.112 0.000 2.435 114 V HA 0.682 4.802 4.120 0.001 0.000 0.290 114 V C 0.619 176.506 176.094 -0.346 0.000 1.030 114 V CA -0.425 61.816 62.300 -0.099 0.000 0.881 114 V CB 1.478 33.183 31.823 -0.197 0.000 0.983 114 V HN 0.891 nan 8.190 nan 0.000 0.445 115 G N 2.805 111.359 108.800 -0.410 0.000 2.655 115 G HA2 0.389 4.349 3.960 0.001 0.000 0.334 115 G HA3 0.389 4.349 3.960 0.001 0.000 0.334 115 G C -0.394 174.229 174.900 -0.461 0.000 1.099 115 G CA -0.370 44.259 45.100 -0.786 0.000 1.075 115 G HN 0.638 nan 8.290 nan 0.000 0.463 116 N N 1.240 119.680 118.700 -0.433 0.000 2.413 116 N HA 0.283 5.024 4.740 0.001 0.000 0.266 116 N C 0.867 176.284 175.510 -0.154 0.000 1.238 116 N CA -0.468 52.441 53.050 -0.234 0.000 0.972 116 N CB 0.513 38.891 38.487 -0.182 0.000 1.210 116 N HN 0.448 nan 8.380 nan 0.000 0.547 117 K N -0.714 119.621 120.400 -0.109 0.000 3.160 117 K HA -0.192 4.129 4.320 0.001 0.000 0.280 117 K C 0.599 177.153 176.600 -0.077 0.000 1.154 117 K CA 0.846 57.086 56.287 -0.079 0.000 0.822 117 K CB -2.569 29.902 32.500 -0.049 0.000 1.239 117 K HN 0.687 nan 8.250 nan 0.000 0.489 118 C N -0.222 119.023 119.300 -0.092 0.000 2.526 118 C HA 0.016 4.476 4.460 0.001 0.000 0.286 118 C C 1.716 176.664 174.990 -0.070 0.000 1.416 118 C CA 0.401 59.375 59.018 -0.073 0.000 1.671 118 C CB -0.783 26.908 27.740 -0.082 0.000 1.650 118 C HN 0.515 nan 8.230 nan 0.000 0.590 119 D N 0.506 120.856 120.400 -0.083 0.000 2.354 119 D HA 0.038 4.678 4.640 0.001 0.000 0.209 119 D C 0.687 176.947 176.300 -0.067 0.000 1.015 119 D CA 0.064 54.013 54.000 -0.086 0.000 0.867 119 D CB -0.060 40.665 40.800 -0.126 0.000 0.933 119 D HN 0.547 nan 8.370 nan 0.000 0.520 120 L N 0.656 121.847 121.223 -0.053 0.000 2.418 120 L HA 0.350 4.691 4.340 0.001 0.000 0.265 120 L C 1.642 178.497 176.870 -0.025 0.000 1.143 120 L CA -0.449 54.370 54.840 -0.035 0.000 0.809 120 L CB 1.435 43.479 42.059 -0.025 0.000 1.124 120 L HN -0.089 nan 8.230 nan 0.000 0.456 121 A N 2.124 124.933 122.820 -0.018 0.000 1.975 121 A HA 0.215 4.535 4.320 0.001 0.000 0.215 121 A C 1.204 178.783 177.584 -0.008 0.000 1.170 121 A CA 0.732 52.761 52.037 -0.013 0.000 0.656 121 A CB -0.222 18.771 19.000 -0.011 0.000 0.821 121 A HN 0.754 nan 8.150 nan 0.000 0.449 122 A N -0.187 122.630 122.820 -0.005 0.000 2.498 122 A HA 0.503 4.824 4.320 0.001 0.000 0.239 122 A C 0.531 178.116 177.584 0.001 0.000 1.068 122 A CA 0.256 52.294 52.037 0.001 0.000 0.766 122 A CB -0.080 18.923 19.000 0.005 0.000 1.003 122 A HN 0.532 nan 8.150 nan 0.000 0.497 123 R N 1.600 122.101 120.500 0.002 0.000 3.009 123 R HA 0.193 4.534 4.340 0.001 0.000 0.278 123 R C 0.281 176.578 176.300 -0.004 0.000 1.515 123 R CA 0.508 56.609 56.100 0.002 0.000 1.055 123 R CB 0.270 30.569 30.300 -0.002 0.000 1.345 123 R HN 0.833 nan 8.270 nan 0.000 0.421 124 T N -0.843 113.711 114.554 -0.000 0.000 3.107 124 T HA 0.117 4.467 4.350 0.001 0.000 0.249 124 T C 0.440 175.115 174.700 -0.042 0.000 1.096 124 T CA 0.169 62.263 62.100 -0.010 0.000 1.012 124 T CB 0.594 69.466 68.868 0.007 0.000 0.977 124 T HN 0.140 nan 8.240 nan 0.000 0.527 125 V N 0.991 120.865 119.914 -0.066 0.000 2.482 125 V HA 0.569 4.690 4.120 0.001 0.000 0.295 125 V C -1.032 174.971 176.094 -0.151 0.000 1.026 125 V CA -0.888 61.303 62.300 -0.183 0.000 0.856 125 V CB 1.746 33.344 31.823 -0.374 0.000 1.001 125 V HN 0.240 nan 8.190 nan 0.000 0.424 126 E N 3.272 123.380 120.200 -0.154 0.000 2.390 126 E HA 0.332 4.683 4.350 0.001 0.000 0.261 126 E C 1.177 177.716 176.600 -0.103 0.000 1.076 126 E CA 0.622 56.966 56.400 -0.093 0.000 0.905 126 E CB 1.548 31.206 29.700 -0.071 0.000 0.984 126 E HN 0.798 nan 8.360 nan 0.000 0.427 127 S N 2.542 118.236 115.700 -0.011 0.000 2.423 127 S HA -0.106 4.364 4.470 0.001 0.000 0.231 127 S C 1.549 176.144 174.600 -0.008 0.000 1.014 127 S CA 0.564 58.801 58.200 0.063 0.000 0.965 127 S CB -0.018 63.268 63.200 0.143 0.000 0.785 127 S HN 0.367 nan 8.310 nan 0.000 0.495 128 R N 1.687 122.170 120.500 -0.029 0.000 2.075 128 R HA 0.026 4.367 4.340 0.001 0.000 0.232 128 R C 2.328 178.583 176.300 -0.075 0.000 1.126 128 R CA 1.062 57.142 56.100 -0.034 0.000 0.963 128 R CB -0.883 29.403 30.300 -0.023 0.000 0.858 128 R HN 0.559 nan 8.270 nan 0.000 0.435 129 Q N 0.137 119.871 119.800 -0.110 0.000 2.112 129 Q HA -0.136 4.204 4.340 0.001 0.000 0.206 129 Q C 2.077 178.050 176.000 -0.044 0.000 0.987 129 Q CA 2.094 57.842 55.803 -0.090 0.000 0.858 129 Q CB -0.203 28.421 28.738 -0.190 0.000 0.905 129 Q HN 0.383 nan 8.270 nan 0.000 0.420 130 A N 0.476 123.134 122.820 -0.270 0.000 1.872 130 A HA -0.207 4.113 4.320 0.001 0.000 0.214 130 A C 1.951 179.310 177.584 -0.376 0.000 1.187 130 A CA 1.193 53.010 52.037 -0.366 0.000 0.614 130 A CB -0.436 18.012 19.000 -0.920 0.000 0.826 130 A HN 0.303 nan 8.150 nan 0.000 0.442 131 Q N -0.068 119.557 119.800 -0.291 0.000 2.045 131 Q HA -0.227 4.114 4.340 0.001 0.000 0.206 131 Q C 1.607 177.569 176.000 -0.064 0.000 0.991 131 Q CA 1.909 57.663 55.803 -0.082 0.000 0.851 131 Q CB -0.236 28.513 28.738 0.017 0.000 0.911 131 Q HN 0.616 nan 8.270 nan 0.000 0.418 132 D N 0.174 120.532 120.400 -0.069 0.000 2.123 132 D HA -0.170 4.470 4.640 0.001 0.000 0.196 132 D C 1.890 178.107 176.300 -0.138 0.000 0.992 132 D CA 0.888 54.843 54.000 -0.076 0.000 0.833 132 D CB -0.131 40.631 40.800 -0.064 0.000 0.954 132 D HN 0.138 nan 8.370 nan 0.000 0.455 133 L N 0.970 122.094 121.223 -0.164 0.000 2.027 133 L HA -0.032 4.308 4.340 0.001 0.000 0.206 133 L C 2.255 178.888 176.870 -0.395 0.000 1.074 133 L CA 1.660 56.285 54.840 -0.358 0.000 0.745 133 L CB -0.650 41.223 42.059 -0.309 0.000 0.898 133 L HN -0.052 nan 8.230 nan 0.000 0.433 134 A N -0.484 122.267 122.820 -0.115 0.000 1.933 134 A HA -0.257 4.063 4.320 0.001 0.000 0.218 134 A C 2.513 180.126 177.584 0.049 0.000 1.175 134 A CA 1.848 53.927 52.037 0.070 0.000 0.628 134 A CB -0.665 18.423 19.000 0.147 0.000 0.814 134 A HN 0.500 nan 8.150 nan 0.000 0.444 135 R N 0.430 120.922 120.500 -0.014 0.000 2.070 135 R HA -0.153 4.187 4.340 0.001 0.000 0.233 135 R C 2.425 178.717 176.300 -0.013 0.000 1.137 135 R CA 2.156 58.257 56.100 0.002 0.000 0.945 135 R CB -0.382 29.911 30.300 -0.012 0.000 0.845 135 R HN 0.635 nan 8.270 nan 0.000 0.430 136 S N -0.662 114.978 115.700 -0.100 0.000 2.469 136 S HA -0.128 4.342 4.470 0.001 0.000 0.238 136 S C 1.442 176.053 174.600 0.018 0.000 0.998 136 S CA 0.736 58.882 58.200 -0.090 0.000 0.957 136 S CB -0.287 62.801 63.200 -0.187 0.000 0.764 136 S HN 0.387 nan 8.310 nan 0.000 0.514 137 Y N 1.673 121.981 120.300 0.012 0.000 2.510 137 Y HA 0.388 4.938 4.550 0.001 0.000 0.273 137 Y C 2.006 177.911 175.900 0.009 0.000 1.119 137 Y CA -0.800 57.304 58.100 0.006 0.000 1.286 137 Y CB -0.715 37.749 38.460 0.005 0.000 1.061 137 Y HN 0.407 nan 8.280 nan 0.000 0.542 138 G N 1.388 110.287 108.800 0.165 0.000 2.212 138 G HA2 -0.244 3.717 3.960 0.001 0.000 0.255 138 G HA3 -0.244 3.717 3.960 0.001 0.000 0.255 138 G C 0.087 175.049 174.900 0.103 0.000 1.062 138 G CA 0.409 45.572 45.100 0.106 0.000 0.815 138 G HN 0.475 nan 8.290 nan 0.000 0.497 139 I N -3.151 117.500 120.570 0.135 0.000 3.145 139 I HA 0.901 5.071 4.170 0.001 0.000 0.313 139 I C -2.343 173.856 176.117 0.137 0.000 1.122 139 I CA -3.126 58.246 61.300 0.120 0.000 0.987 139 I CB 2.279 40.358 38.000 0.131 0.000 1.236 139 I HN -0.052 nan 8.210 nan 0.000 0.453 140 P HA 0.242 nan 4.420 nan 0.000 0.278 140 P C -1.882 175.545 177.300 0.212 0.000 1.258 140 P CA 0.064 63.245 63.100 0.135 0.000 0.811 140 P CB 1.003 32.753 31.700 0.082 0.000 1.063 141 Y N 1.076 121.414 120.300 0.063 0.000 2.406 141 Y HA 0.634 5.185 4.550 0.001 0.000 0.340 141 Y C -1.330 174.590 175.900 0.034 0.000 0.975 141 Y CA -1.234 56.910 58.100 0.074 0.000 1.056 141 Y CB 1.229 39.756 38.460 0.112 0.000 1.210 141 Y HN 0.208 nan 8.280 nan 0.000 0.448 142 I N 5.165 125.399 120.570 -0.559 0.000 2.619 142 I HA 0.356 4.527 4.170 0.001 0.000 0.292 142 I C -0.973 174.726 176.117 -0.697 0.000 1.100 142 I CA -0.903 60.057 61.300 -0.567 0.000 1.043 142 I CB 2.376 40.219 38.000 -0.262 0.000 1.239 142 I HN 0.537 nan 8.210 nan 0.000 0.420 143 E N 4.246 124.105 120.200 -0.568 0.000 2.156 143 E HA 0.444 4.795 4.350 0.001 0.000 0.279 143 E C -0.656 175.799 176.600 -0.242 0.000 0.965 143 E CA -0.428 55.743 56.400 -0.382 0.000 0.789 143 E CB 2.034 31.573 29.700 -0.269 0.000 1.098 143 E HN 0.687 nan 8.360 nan 0.000 0.397 144 T N -0.756 113.669 114.554 -0.214 0.000 2.926 144 T HA 0.539 4.889 4.350 0.001 0.000 0.289 144 T C -0.295 174.324 174.700 -0.136 0.000 1.054 144 T CA -0.924 61.080 62.100 -0.159 0.000 1.015 144 T CB 1.853 70.629 68.868 -0.153 0.000 1.167 144 T HN 0.198 nan 8.240 nan 0.000 0.526 145 S N -0.373 115.258 115.700 -0.114 0.000 2.721 145 S HA 0.570 5.040 4.470 0.001 0.000 0.264 145 S C 1.088 175.622 174.600 -0.110 0.000 1.161 145 S CA -0.162 57.967 58.200 -0.120 0.000 1.113 145 S CB 0.314 63.435 63.200 -0.132 0.000 1.079 145 S HN 1.106 nan 8.310 nan 0.000 0.479 146 A N 4.920 127.698 122.820 -0.069 0.000 1.972 146 A HA -0.051 4.270 4.320 0.001 0.000 0.219 146 A C 2.098 179.637 177.584 -0.074 0.000 1.169 146 A CA 1.387 53.429 52.037 0.008 0.000 0.635 146 A CB -0.338 18.738 19.000 0.128 0.000 0.810 146 A HN 0.758 nan 8.150 nan 0.000 0.446 147 K N -0.677 119.487 120.400 -0.393 0.000 1.967 147 K HA -0.133 4.187 4.320 0.001 0.000 0.212 147 K C 2.140 178.488 176.600 -0.419 0.000 1.044 147 K CA 1.936 57.672 56.287 -0.918 0.000 0.942 147 K CB -0.434 31.500 32.500 -0.943 0.000 0.726 147 K HN 0.594 nan 8.250 nan 0.000 0.440 148 T N -1.419 112.971 114.554 -0.274 0.000 3.163 148 T HA -0.011 4.340 4.350 0.001 0.000 0.260 148 T C 0.844 175.480 174.700 -0.107 0.000 1.156 148 T CA 0.643 62.645 62.100 -0.163 0.000 1.072 148 T CB -0.144 68.646 68.868 -0.130 0.000 0.937 148 T HN 0.430 nan 8.240 nan 0.000 0.528 149 R N -0.088 120.351 120.500 -0.101 0.000 3.989 149 R HA -0.186 4.155 4.340 0.001 0.000 0.377 149 R C 0.105 176.369 176.300 -0.060 0.000 1.158 149 R CA 0.838 56.901 56.100 -0.062 0.000 1.035 149 R CB -1.938 28.339 30.300 -0.040 0.000 1.557 149 R HN 0.791 nan 8.270 nan 0.000 0.551 150 Q N -0.158 119.597 119.800 -0.075 0.000 2.330 150 Q HA 0.189 4.530 4.340 0.001 0.000 0.279 150 Q C 1.242 177.196 176.000 -0.076 0.000 1.024 150 Q CA 1.242 57.002 55.803 -0.072 0.000 0.900 150 Q CB 0.526 29.214 28.738 -0.082 0.000 1.221 150 Q HN 0.409 nan 8.270 nan 0.000 0.396 151 G N 2.582 111.341 108.800 -0.068 0.000 2.230 151 G HA2 -0.340 3.620 3.960 0.001 0.000 0.270 151 G HA3 -0.340 3.620 3.960 0.001 0.000 0.270 151 G C 0.734 175.591 174.900 -0.073 0.000 0.987 151 G CA 0.690 45.744 45.100 -0.076 0.000 0.664 151 G HN 0.561 nan 8.290 nan 0.000 0.539 152 V N -0.066 119.814 119.914 -0.056 0.000 2.287 152 V HA -0.220 3.901 4.120 0.001 0.000 0.248 152 V C 2.596 178.680 176.094 -0.015 0.000 1.053 152 V CA 2.831 65.120 62.300 -0.018 0.000 1.027 152 V CB -0.460 31.354 31.823 -0.015 0.000 0.646 152 V HN 0.642 nan 8.190 nan 0.000 0.447 153 E N -0.521 119.615 120.200 -0.107 0.000 2.072 153 E HA -0.212 4.139 4.350 0.001 0.000 0.190 153 E C 2.062 178.523 176.600 -0.231 0.000 0.982 153 E CA 1.131 57.334 56.400 -0.327 0.000 0.803 153 E CB -0.214 29.366 29.700 -0.201 0.000 0.755 153 E HN 0.537 nan 8.360 nan 0.000 0.453 154 D N 0.585 120.961 120.400 -0.040 0.000 2.133 154 D HA -0.197 4.444 4.640 0.001 0.000 0.192 154 D C 1.837 178.129 176.300 -0.014 0.000 1.001 154 D CA 1.456 55.469 54.000 0.021 0.000 0.844 154 D CB -0.194 40.599 40.800 -0.012 0.000 0.944 154 D HN 0.160 nan 8.370 nan 0.000 0.447 155 A N 0.003 122.775 122.820 -0.081 0.000 1.841 155 A HA -0.182 4.139 4.320 0.001 0.000 0.216 155 A C 2.262 179.745 177.584 -0.169 0.000 1.199 155 A CA 1.367 53.309 52.037 -0.158 0.000 0.621 155 A CB -1.248 17.595 19.000 -0.262 0.000 0.835 155 A HN 0.217 nan 8.150 nan 0.000 0.445 156 F N -1.520 118.328 119.950 -0.170 0.000 2.134 156 F HA -0.187 4.340 4.527 0.001 0.000 0.299 156 F C 2.355 178.149 175.800 -0.010 0.000 1.097 156 F CA 1.632 59.548 58.000 -0.140 0.000 1.264 156 F CB -0.657 38.200 39.000 -0.239 0.000 1.001 156 F HN 0.268 nan 8.300 nan 0.000 0.479 157 Y N 0.074 120.491 120.300 0.194 0.000 2.181 157 Y HA -0.187 4.364 4.550 0.001 0.000 0.288 157 Y C 2.689 178.639 175.900 0.084 0.000 1.146 157 Y CA 1.266 59.441 58.100 0.126 0.000 1.164 157 Y CB -1.822 36.691 38.460 0.088 0.000 0.982 157 Y HN -0.025 nan 8.280 nan 0.000 0.515 158 T N 1.090 115.764 114.554 0.200 0.000 2.849 158 T HA -0.149 4.201 4.350 0.001 0.000 0.270 158 T C 2.083 176.830 174.700 0.078 0.000 1.066 158 T CA 0.934 63.100 62.100 0.110 0.000 1.130 158 T CB -0.404 68.496 68.868 0.055 0.000 0.864 158 T HN 0.187 nan 8.240 nan 0.000 0.481 159 L N 2.187 123.449 121.223 0.066 0.000 2.156 159 L HA -0.025 4.316 4.340 0.001 0.000 0.208 159 L C 2.547 179.444 176.870 0.044 0.000 1.095 159 L CA 1.601 56.458 54.840 0.028 0.000 0.770 159 L CB -0.780 41.266 42.059 -0.021 0.000 0.914 159 L HN 0.299 nan 8.230 nan 0.000 0.439 160 V N -2.667 117.321 119.914 0.124 0.000 2.535 160 V HA -0.094 4.026 4.120 0.001 0.000 0.246 160 V C 2.484 178.608 176.094 0.049 0.000 1.045 160 V CA 0.796 63.159 62.300 0.104 0.000 1.058 160 V CB -0.878 31.174 31.823 0.383 0.000 0.689 160 V HN 0.293 nan 8.190 nan 0.000 0.461 161 R N 0.298 120.859 120.500 0.102 0.000 2.241 161 R HA -0.126 4.215 4.340 0.001 0.000 0.224 161 R C 2.248 178.571 176.300 0.039 0.000 1.101 161 R CA 1.623 57.767 56.100 0.073 0.000 0.995 161 R CB -0.176 30.173 30.300 0.081 0.000 0.870 161 R HN 0.670 nan 8.270 nan 0.000 0.463 162 E N 0.691 120.905 120.200 0.023 0.000 2.075 162 E HA -0.011 4.339 4.350 0.001 0.000 0.190 162 E C 1.632 178.229 176.600 -0.004 0.000 0.969 162 E CA 0.751 57.159 56.400 0.013 0.000 0.815 162 E CB 0.050 29.753 29.700 0.005 0.000 0.776 162 E HN 0.171 nan 8.360 nan 0.000 0.457 163 I N 0.563 121.094 120.570 -0.066 0.000 2.208 163 I HA -0.308 3.863 4.170 0.001 0.000 0.245 163 I C 2.414 178.480 176.117 -0.085 0.000 1.097 163 I CA 1.221 62.457 61.300 -0.106 0.000 1.363 163 I CB -0.242 37.590 38.000 -0.280 0.000 1.051 163 I HN 0.075 nan 8.210 nan 0.000 0.413 164 R N 0.501 120.932 120.500 -0.115 0.000 2.083 164 R HA -0.199 4.141 4.340 0.001 0.000 0.237 164 R C 2.065 178.372 176.300 0.011 0.000 1.137 164 R CA 1.343 57.414 56.100 -0.048 0.000 0.951 164 R CB -0.396 29.907 30.300 0.005 0.000 0.851 164 R HN 0.484 nan 8.270 nan 0.000 0.434 165 Q N -0.604 119.218 119.800 0.037 0.000 2.541 165 Q HA -0.043 4.298 4.340 0.001 0.000 0.215 165 Q C 0.346 176.406 176.000 0.100 0.000 0.977 165 Q CA 0.574 56.411 55.803 0.058 0.000 0.934 165 Q CB 0.063 28.838 28.738 0.063 0.000 0.988 165 Q HN 0.338 nan 8.270 nan 0.000 0.521 166 H N 0.000 119.059 119.070 -0.018 0.000 2.539 166 H HA 0.000 4.557 4.556 0.001 0.000 0.296 166 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 166 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496