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 3lo5_1_E DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKNALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILXXXX XXXXXXXXXX XMRTGEGFLC 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 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 T N 2.889 117.399 114.554 -0.074 0.000 2.930 2 T HA 0.247 4.598 4.350 0.000 0.000 0.306 2 T C -0.454 174.111 174.700 -0.225 0.000 1.045 2 T CA -0.126 61.864 62.100 -0.183 0.000 1.134 2 T CB 0.751 69.490 68.868 -0.215 0.000 0.961 2 T HN 0.614 nan 8.240 nan 0.000 0.545 3 E N 1.724 121.719 120.200 -0.343 0.000 2.216 3 E HA 0.308 4.658 4.350 0.000 0.000 0.260 3 E C -1.567 174.828 176.600 -0.342 0.000 0.880 3 E CA -0.729 55.532 56.400 -0.232 0.000 0.765 3 E CB 0.825 30.452 29.700 -0.122 0.000 1.174 3 E HN 0.624 nan 8.360 nan 0.000 0.417 4 Y N 2.991 123.273 120.300 -0.029 0.000 2.353 4 Y HA 0.304 4.855 4.550 0.000 0.000 0.340 4 Y C -0.039 175.837 175.900 -0.040 0.000 0.972 4 Y CA -0.831 57.251 58.100 -0.031 0.000 1.157 4 Y CB 1.338 39.785 38.460 -0.022 0.000 1.157 4 Y HN 0.231 nan 8.280 nan 0.000 0.495 5 K N 5.403 125.836 120.400 0.055 0.000 2.263 5 K HA 0.429 4.749 4.320 0.000 0.000 0.282 5 K C -1.026 175.532 176.600 -0.070 0.000 1.089 5 K CA -0.133 56.146 56.287 -0.012 0.000 0.907 5 K CB 0.538 33.010 32.500 -0.047 0.000 1.148 5 K HN 0.552 nan 8.250 nan 0.000 0.470 6 L N 3.120 124.315 121.223 -0.047 0.000 2.317 6 L HA 0.538 4.878 4.340 0.000 0.000 0.281 6 L C -0.332 176.456 176.870 -0.137 0.000 1.024 6 L CA -1.342 53.444 54.840 -0.090 0.000 0.810 6 L CB 1.506 43.614 42.059 0.082 0.000 1.240 6 L HN 0.215 nan 8.230 nan 0.000 0.427 7 V N 3.077 122.809 119.914 -0.304 0.000 2.555 7 V HA 0.435 4.556 4.120 0.000 0.000 0.302 7 V C -0.077 176.015 176.094 -0.002 0.000 1.038 7 V CA -0.717 61.479 62.300 -0.174 0.000 0.887 7 V CB 2.353 34.006 31.823 -0.283 0.000 0.991 7 V HN 0.445 nan 8.190 nan 0.000 0.434 8 V N 5.363 125.317 119.914 0.066 0.000 2.347 8 V HA 0.612 4.732 4.120 0.000 0.000 0.280 8 V C -0.035 176.096 176.094 0.061 0.000 1.021 8 V CA -0.448 61.891 62.300 0.064 0.000 0.847 8 V CB 1.524 33.391 31.823 0.073 0.000 0.990 8 V HN 0.775 nan 8.190 nan 0.000 0.444 9 V N 1.998 121.935 119.914 0.037 0.000 3.046 9 V HA 1.163 5.283 4.120 0.000 0.000 0.316 9 V C 0.095 176.008 176.094 -0.301 0.000 1.104 9 V CA -0.111 62.154 62.300 -0.058 0.000 1.006 9 V CB 1.586 33.446 31.823 0.061 0.000 1.058 9 V HN 1.446 nan 8.190 nan 0.000 0.440 10 G N 0.223 108.556 108.800 -0.777 0.000 2.345 10 G HA2 0.603 4.563 3.960 0.000 0.000 0.310 10 G HA3 0.603 4.563 3.960 0.000 0.000 0.310 10 G C -0.358 174.099 174.900 -0.739 0.000 1.476 10 G CA -0.145 44.360 45.100 -0.991 0.000 0.978 10 G HN 2.025 nan 8.290 nan 0.000 0.656 11 A N -0.433 122.189 122.820 -0.331 0.000 2.555 11 A HA 0.575 4.896 4.320 0.000 0.000 0.233 11 A C 1.411 179.025 177.584 0.050 0.000 1.060 11 A CA 1.168 53.258 52.037 0.090 0.000 0.759 11 A CB 0.008 19.117 19.000 0.181 0.000 0.995 11 A HN 2.388 nan 8.150 nan 0.000 0.506 12 G N -0.354 108.506 108.800 0.100 0.000 2.380 12 G HA2 0.523 4.484 3.960 0.000 0.000 0.242 12 G HA3 0.523 4.484 3.960 0.000 0.000 0.242 12 G C 1.192 176.131 174.900 0.064 0.000 1.298 12 G CA 0.416 45.560 45.100 0.073 0.000 0.878 12 G HN 2.360 nan 8.290 nan 0.000 0.542 13 G N -0.023 108.807 108.800 0.051 0.000 2.175 13 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 13 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 13 G C 1.212 176.142 174.900 0.050 0.000 0.982 13 G CA 0.747 45.879 45.100 0.052 0.000 0.641 13 G HN 1.933 nan 8.290 nan 0.000 0.527 14 V N -2.076 117.861 119.914 0.040 0.000 3.041 14 V HA 0.537 4.657 4.120 0.000 0.000 0.260 14 V C 1.894 177.992 176.094 0.007 0.000 1.105 14 V CA 1.688 64.004 62.300 0.028 0.000 1.125 14 V CB -0.121 31.716 31.823 0.024 0.000 0.730 14 V HN 2.259 nan 8.190 nan 0.000 0.479 15 G N 0.205 109.018 108.800 0.022 0.000 2.141 15 G HA2 -0.197 3.763 3.960 0.000 0.000 0.164 15 G HA3 -0.197 3.763 3.960 0.000 0.000 0.164 15 G C 0.526 175.446 174.900 0.033 0.000 1.009 15 G CA 0.262 45.384 45.100 0.037 0.000 0.677 15 G HN 0.461 nan 8.290 nan 0.000 0.508 16 K N 0.058 120.472 120.400 0.023 0.000 2.032 16 K HA -0.111 4.209 4.320 0.000 0.000 0.209 16 K C 2.152 178.792 176.600 0.066 0.000 1.048 16 K CA 1.413 57.720 56.287 0.034 0.000 0.927 16 K CB -0.208 32.303 32.500 0.018 0.000 0.712 16 K HN 0.434 nan 8.250 nan 0.000 0.441 17 N N 0.712 119.444 118.700 0.054 0.000 2.142 17 N HA -0.141 4.599 4.740 0.000 0.000 0.186 17 N C 1.836 177.376 175.510 0.051 0.000 1.023 17 N CA 1.152 54.232 53.050 0.049 0.000 0.852 17 N CB 0.032 38.538 38.487 0.032 0.000 0.998 17 N HN 0.158 nan 8.380 nan 0.000 0.424 18 A N 1.640 124.499 122.820 0.065 0.000 1.902 18 A HA -0.077 4.243 4.320 0.000 0.000 0.217 18 A C 2.387 180.038 177.584 0.112 0.000 1.181 18 A CA 0.825 52.926 52.037 0.107 0.000 0.623 18 A CB -0.710 18.436 19.000 0.244 0.000 0.818 18 A HN 0.323 nan 8.150 nan 0.000 0.443 19 L N -0.758 120.531 121.223 0.111 0.000 2.046 19 L HA -0.178 4.162 4.340 0.000 0.000 0.208 19 L C 2.824 179.819 176.870 0.209 0.000 1.077 19 L CA 1.827 56.764 54.840 0.161 0.000 0.747 19 L CB -0.802 41.353 42.059 0.160 0.000 0.896 19 L HN 0.370 nan 8.230 nan 0.000 0.432 20 T N -0.058 114.596 114.554 0.167 0.000 2.737 20 T HA -0.111 4.239 4.350 0.000 0.000 0.265 20 T C 1.938 176.621 174.700 -0.029 0.000 1.038 20 T CA 1.019 63.151 62.100 0.053 0.000 1.144 20 T CB -0.053 68.854 68.868 0.064 0.000 0.866 20 T HN 0.067 nan 8.240 nan 0.000 0.434 21 I N 1.542 122.112 120.570 -0.000 0.000 2.286 21 I HA -0.130 4.040 4.170 0.000 0.000 0.248 21 I C 2.574 178.681 176.117 -0.017 0.000 1.115 21 I CA 1.349 62.637 61.300 -0.020 0.000 1.392 21 I CB -1.295 36.664 38.000 -0.068 0.000 1.065 21 I HN 0.245 nan 8.210 nan 0.000 0.418 22 Q N 1.037 120.836 119.800 -0.001 0.000 2.124 22 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 22 Q C 2.115 178.105 176.000 -0.016 0.000 0.977 22 Q CA 1.524 57.335 55.803 0.012 0.000 0.850 22 Q CB -0.470 28.288 28.738 0.033 0.000 0.901 22 Q HN 0.426 nan 8.270 nan 0.000 0.429 23 L N -0.490 120.691 121.223 -0.070 0.000 2.005 23 L HA -0.112 4.228 4.340 0.000 0.000 0.207 23 L C 1.855 178.649 176.870 -0.126 0.000 1.072 23 L CA 1.535 56.272 54.840 -0.171 0.000 0.744 23 L CB -0.566 41.191 42.059 -0.502 0.000 0.895 23 L HN 0.255 nan 8.230 nan 0.000 0.433 24 I N -0.484 120.019 120.570 -0.111 0.000 2.141 24 I HA -0.221 3.949 4.170 0.000 0.000 0.236 24 I C 2.346 178.462 176.117 -0.002 0.000 1.071 24 I CA 1.530 62.794 61.300 -0.060 0.000 1.345 24 I CB -1.536 36.435 38.000 -0.048 0.000 1.066 24 I HN 0.432 nan 8.210 nan 0.000 0.406 25 Q N 0.355 120.182 119.800 0.045 0.000 2.392 25 Q HA 0.110 4.450 4.340 0.000 0.000 0.203 25 Q C -0.269 175.818 176.000 0.144 0.000 0.917 25 Q CA -0.073 55.796 55.803 0.111 0.000 0.939 25 Q CB 0.274 29.141 28.738 0.214 0.000 1.063 25 Q HN 0.425 nan 8.270 nan 0.000 0.516 26 N N 1.018 119.778 118.700 0.101 0.000 2.776 26 N HA -0.186 4.554 4.740 0.000 0.000 0.249 26 N C -0.784 174.831 175.510 0.175 0.000 1.111 26 N CA 1.604 54.708 53.050 0.089 0.000 0.711 26 N CB -1.889 36.629 38.487 0.053 0.000 1.065 26 N HN 0.692 nan 8.380 nan 0.000 0.556 27 H N -2.832 116.257 119.070 0.032 0.000 3.017 27 H HA 0.680 5.236 4.556 0.000 0.000 0.346 27 H C -1.774 173.621 175.328 0.112 0.000 1.286 27 H CA -1.070 55.012 56.048 0.056 0.000 1.120 27 H CB 1.024 30.800 29.762 0.023 0.000 1.860 27 H HN -0.034 nan 8.280 nan 0.000 0.542 28 F N 2.255 122.042 119.950 -0.272 0.000 2.547 28 F HA 0.613 5.140 4.527 0.000 0.000 0.316 28 F C -1.850 173.791 175.800 -0.265 0.000 1.121 28 F CA -0.765 57.050 58.000 -0.309 0.000 0.911 28 F CB 2.045 40.952 39.000 -0.155 0.000 1.179 28 F HN 0.510 nan 8.300 nan 0.000 0.443 29 V N 6.333 125.554 119.914 -1.155 0.000 2.380 29 V HA 0.206 4.326 4.120 0.000 0.000 0.286 29 V C -0.254 175.135 176.094 -1.174 0.000 1.015 29 V CA -0.619 61.101 62.300 -0.967 0.000 0.834 29 V CB 1.133 32.412 31.823 -0.907 0.000 1.009 29 V HN 0.781 nan 8.190 nan 0.000 0.428 30 D N 2.512 122.398 120.400 -0.857 0.000 2.178 30 D HA -0.158 4.482 4.640 0.000 0.000 0.201 30 D C 1.804 177.918 176.300 -0.311 0.000 0.980 30 D CA 1.207 54.919 54.000 -0.479 0.000 0.842 30 D CB 0.220 40.971 40.800 -0.083 0.000 0.948 30 D HN 0.742 nan 8.370 nan 0.000 0.472 31 E N -0.145 119.868 120.200 -0.312 0.000 2.442 31 E HA -0.027 4.324 4.350 0.000 0.000 0.195 31 E C 0.355 176.970 176.600 0.024 0.000 1.030 31 E CA 0.217 56.559 56.400 -0.097 0.000 0.869 31 E CB -0.343 29.372 29.700 0.025 0.000 0.857 31 E HN 0.538 nan 8.360 nan 0.000 0.505 32 Y N -1.797 118.431 120.300 -0.120 0.000 2.852 32 Y HA 0.481 5.031 4.550 0.000 0.000 0.350 32 Y C -1.668 174.165 175.900 -0.113 0.000 1.272 32 Y CA -1.596 56.452 58.100 -0.087 0.000 1.086 32 Y CB 0.261 38.687 38.460 -0.057 0.000 1.408 32 Y HN -0.364 nan 8.280 nan 0.000 0.447 33 D N 3.047 123.565 120.400 0.197 0.000 2.347 33 D HA 0.388 5.028 4.640 0.000 0.000 0.235 33 D C -2.476 173.927 176.300 0.171 0.000 1.149 33 D CA -1.133 52.912 54.000 0.075 0.000 0.850 33 D CB 1.283 42.124 40.800 0.069 0.000 1.061 33 D HN 0.311 nan 8.370 nan 0.000 0.487 34 P HA 0.155 nan 4.420 nan 0.000 0.271 34 P C -0.315 177.037 177.300 0.086 0.000 1.233 34 P CA -0.173 62.987 63.100 0.099 0.000 0.789 34 P CB 0.729 32.403 31.700 -0.044 0.000 0.951 35 T N -0.287 114.326 114.554 0.099 0.000 2.886 35 T HA 0.611 4.961 4.350 0.000 0.000 0.292 35 T C 0.051 174.785 174.700 0.057 0.000 1.012 35 T CA -0.304 61.835 62.100 0.065 0.000 0.982 35 T CB 0.829 69.732 68.868 0.057 0.000 1.018 35 T HN 0.336 nan 8.240 nan 0.000 0.451 36 I N 0.934 121.528 120.570 0.039 0.000 2.662 36 I HA 0.827 4.998 4.170 0.000 0.000 0.291 36 I C 0.972 177.103 176.117 0.023 0.000 1.046 36 I CA -0.735 60.583 61.300 0.030 0.000 1.361 36 I CB -0.591 37.419 38.000 0.017 0.000 1.429 36 I HN 0.982 nan 8.210 nan 0.000 0.558 37 E N 3.195 123.405 120.200 0.018 0.000 3.057 37 E HA 0.455 4.805 4.350 0.000 0.000 0.314 37 E C 0.551 177.157 176.600 0.009 0.000 1.433 37 E CA 1.458 57.866 56.400 0.013 0.000 1.546 37 E CB -1.996 27.710 29.700 0.009 0.000 1.224 37 E HN 2.707 nan 8.360 nan 0.000 0.483 38 D N -2.078 118.328 120.400 0.011 0.000 10.912 38 D HA 0.292 4.933 4.640 0.000 0.000 0.354 38 D C 1.260 177.564 176.300 0.006 0.000 3.124 38 D CA 1.686 55.691 54.000 0.009 0.000 2.650 38 D CB -1.648 39.156 40.800 0.007 0.000 1.178 38 D HN 1.961 nan 8.370 nan 0.000 0.937 39 S N -1.953 113.751 115.700 0.006 0.000 4.159 39 S HA 0.258 4.729 4.470 0.000 0.000 0.538 39 S C 2.216 176.817 174.600 0.002 0.000 1.851 39 S CA 4.607 62.809 58.200 0.004 0.000 4.234 39 S CB -1.600 61.600 63.200 0.001 0.000 0.389 39 S HN 3.173 nan 8.310 nan 0.000 0.454 40 Y N -0.807 119.492 120.300 -0.001 0.000 1.861 40 Y HA 0.320 4.870 4.550 0.000 0.000 0.380 40 Y C -0.500 175.394 175.900 -0.011 0.000 1.547 40 Y CA 1.271 59.366 58.100 -0.007 0.000 1.056 40 Y CB -0.797 37.657 38.460 -0.011 0.000 4.911 40 Y HN 1.781 nan 8.280 nan 0.000 0.090 41 R N 1.302 121.792 120.500 -0.017 0.000 1.172 41 R HA -0.007 4.333 4.340 0.000 0.000 0.424 41 R C -1.427 174.863 176.300 -0.016 0.000 1.297 41 R CA 0.614 56.706 56.100 -0.014 0.000 0.794 41 R CB -1.032 29.264 30.300 -0.008 0.000 2.751 41 R HN 0.668 nan 8.270 nan 0.000 0.511 42 K N 3.053 123.442 120.400 -0.018 0.000 2.376 42 K HA 0.252 4.573 4.320 0.000 0.000 0.257 42 K C -0.804 175.796 176.600 -0.001 0.000 0.939 42 K CA -0.687 55.591 56.287 -0.015 0.000 0.809 42 K CB 1.967 34.448 32.500 -0.031 0.000 1.121 42 K HN 0.496 nan 8.250 nan 0.000 0.425 43 Q N 3.397 123.198 119.800 0.002 0.000 2.288 43 Q HA 0.381 4.721 4.340 0.000 0.000 0.258 43 Q C -1.483 174.522 176.000 0.008 0.000 0.957 43 Q CA -0.418 55.388 55.803 0.006 0.000 0.919 43 Q CB 1.399 30.139 28.738 0.004 0.000 1.185 43 Q HN 0.441 nan 8.270 nan 0.000 0.408 44 V N 3.965 123.880 119.914 0.001 0.000 3.077 44 V HA 0.422 4.543 4.120 0.000 0.000 0.299 44 V C -1.507 174.560 176.094 -0.045 0.000 1.276 44 V CA -0.761 61.534 62.300 -0.008 0.000 0.993 44 V CB 2.597 34.423 31.823 0.005 0.000 1.076 44 V HN 0.605 nan 8.190 nan 0.000 0.434 45 V N 7.075 126.964 119.914 -0.041 0.000 2.385 45 V HA 0.519 4.639 4.120 0.000 0.000 0.269 45 V C -0.013 176.002 176.094 -0.132 0.000 1.043 45 V CA -0.120 62.146 62.300 -0.057 0.000 0.906 45 V CB 1.017 32.829 31.823 -0.019 0.000 0.995 45 V HN 0.619 nan 8.190 nan 0.000 0.467 46 I N 4.171 124.634 120.570 -0.180 0.000 2.410 46 I HA 0.422 4.592 4.170 0.000 0.000 0.286 46 I C -0.180 175.858 176.117 -0.130 0.000 1.009 46 I CA -0.573 60.566 61.300 -0.268 0.000 1.111 46 I CB 1.643 39.362 38.000 -0.468 0.000 1.262 46 I HN 0.574 nan 8.210 nan 0.000 0.443 47 D N 5.421 125.775 120.400 -0.077 0.000 2.708 47 D HA -0.200 4.440 4.640 0.000 0.000 0.236 47 D C 1.161 177.449 176.300 -0.020 0.000 1.146 47 D CA 1.588 55.568 54.000 -0.033 0.000 0.662 47 D CB -0.944 39.836 40.800 -0.032 0.000 1.059 47 D HN 1.163 nan 8.370 nan 0.000 0.428 48 G N -0.120 108.669 108.800 -0.018 0.000 2.234 48 G HA2 -0.374 3.587 3.960 0.000 0.000 0.260 48 G HA3 -0.374 3.587 3.960 0.000 0.000 0.260 48 G C 0.136 175.032 174.900 -0.006 0.000 0.987 48 G CA 0.521 45.616 45.100 -0.007 0.000 0.625 48 G HN 0.569 nan 8.290 nan 0.000 0.532 49 E N 1.499 121.693 120.200 -0.010 0.000 2.167 49 E HA 0.472 4.822 4.350 0.000 0.000 0.284 49 E C -0.260 176.341 176.600 0.002 0.000 1.016 49 E CA -0.229 56.175 56.400 0.007 0.000 0.817 49 E CB 0.441 30.160 29.700 0.031 0.000 1.080 49 E HN 0.131 nan 8.360 nan 0.000 0.397 50 T N 4.403 118.962 114.554 0.008 0.000 2.779 50 T HA 0.237 4.588 4.350 0.000 0.000 0.296 50 T C -0.116 174.600 174.700 0.027 0.000 0.938 50 T CA -0.436 61.668 62.100 0.007 0.000 1.119 50 T CB -0.453 68.418 68.868 0.003 0.000 0.891 50 T HN 0.547 nan 8.240 nan 0.000 0.526 51 C N 3.046 122.369 119.300 0.039 0.000 3.236 51 C HA 0.875 5.335 4.460 0.000 0.000 0.312 51 C C -0.999 174.032 174.990 0.068 0.000 1.374 51 C CA -1.377 57.693 59.018 0.087 0.000 1.455 51 C CB 0.518 28.422 27.740 0.273 0.000 1.834 51 C HN 0.702 nan 8.230 nan 0.000 0.460 52 L N 1.580 122.848 121.223 0.074 0.000 2.319 52 L HA 0.658 4.998 4.340 0.000 0.000 0.281 52 L C -0.665 176.257 176.870 0.086 0.000 1.005 52 L CA -0.662 54.206 54.840 0.047 0.000 0.828 52 L CB 0.902 42.965 42.059 0.007 0.000 1.227 52 L HN 0.753 nan 8.230 nan 0.000 0.415 53 L N 4.455 125.718 121.223 0.067 0.000 2.278 53 L HA 0.361 4.701 4.340 0.000 0.000 0.287 53 L C -0.459 176.428 176.870 0.028 0.000 1.072 53 L CA -0.350 54.532 54.840 0.070 0.000 0.819 53 L CB 0.899 42.974 42.059 0.027 0.000 1.176 53 L HN 0.551 nan 8.230 nan 0.000 0.435 54 D N 4.934 125.355 120.400 0.035 0.000 2.473 54 D HA 0.356 4.996 4.640 0.000 0.000 0.226 54 D C -0.351 175.953 176.300 0.006 0.000 1.089 54 D CA -0.280 53.726 54.000 0.009 0.000 0.883 54 D CB 0.700 41.501 40.800 0.000 0.000 1.029 54 D HN 0.273 nan 8.370 nan 0.000 0.517 55 I N 4.973 125.543 120.570 -0.001 0.000 2.297 55 I HA 0.182 4.352 4.170 0.000 0.000 0.291 55 I C 0.876 176.999 176.117 0.010 0.000 1.033 55 I CA -0.664 60.643 61.300 0.012 0.000 1.253 55 I CB 0.710 38.713 38.000 0.005 0.000 1.396 55 I HN 0.140 nan 8.210 nan 0.000 0.476 73 R N 2.093 122.653 120.500 0.101 0.000 2.323 73 R HA 0.168 4.508 4.340 0.000 0.000 0.198 73 R C 1.394 177.744 176.300 0.085 0.000 0.988 73 R CA 1.565 57.726 56.100 0.101 0.000 1.041 73 R CB -0.857 29.480 30.300 0.061 0.000 0.926 73 R HN 0.633 nan 8.270 nan 0.000 0.476 74 T N -2.087 112.502 114.554 0.058 0.000 3.035 74 T HA 0.089 4.439 4.350 0.000 0.000 0.259 74 T C 1.312 176.010 174.700 -0.004 0.000 1.078 74 T CA 0.247 62.361 62.100 0.023 0.000 1.132 74 T CB -0.144 68.729 68.868 0.008 0.000 0.900 74 T HN 0.299 nan 8.240 nan 0.000 0.480 75 G N 1.648 110.425 108.800 -0.037 0.000 2.630 75 G HA2 0.342 4.302 3.960 0.000 0.000 0.236 75 G HA3 0.342 4.302 3.960 0.000 0.000 0.236 75 G C 0.419 175.228 174.900 -0.151 0.000 1.248 75 G CA -0.211 44.760 45.100 -0.215 0.000 0.844 75 G HN 0.661 nan 8.290 nan 0.000 0.588 76 E N 0.490 120.569 120.200 -0.202 0.000 2.641 76 E HA 0.325 4.675 4.350 0.000 0.000 0.224 76 E C 0.748 177.322 176.600 -0.043 0.000 0.951 76 E CA -0.048 56.328 56.400 -0.040 0.000 1.102 76 E CB 1.068 30.770 29.700 0.003 0.000 1.091 76 E HN 0.612 nan 8.360 nan 0.000 0.507 77 G N 0.880 109.513 108.800 -0.279 0.000 2.733 77 G HA2 0.566 4.526 3.960 0.000 0.000 0.297 77 G HA3 0.566 4.526 3.960 0.000 0.000 0.297 77 G C -1.708 172.943 174.900 -0.415 0.000 1.422 77 G CA -0.731 44.293 45.100 -0.126 0.000 0.942 77 G HN 0.047 nan 8.290 nan 0.000 0.510 78 F N 0.335 120.286 119.950 0.001 0.000 2.561 78 F HA 0.499 5.026 4.527 0.000 0.000 0.313 78 F C -0.487 175.298 175.800 -0.026 0.000 1.126 78 F CA -0.968 57.031 58.000 -0.003 0.000 0.918 78 F CB 2.547 41.543 39.000 -0.007 0.000 1.199 78 F HN 0.190 nan 8.300 nan 0.000 0.444 79 L N 3.362 124.640 121.223 0.091 0.000 2.261 79 L HA 0.357 4.697 4.340 0.000 0.000 0.289 79 L C -0.640 176.256 176.870 0.045 0.000 1.059 79 L CA -0.352 54.483 54.840 -0.008 0.000 0.816 79 L CB 0.604 42.552 42.059 -0.184 0.000 1.191 79 L HN 0.696 nan 8.230 nan 0.000 0.431 80 C N 4.597 123.942 119.300 0.075 0.000 2.289 80 C HA 0.460 4.920 4.460 0.000 0.000 0.340 80 C C 0.438 175.493 174.990 0.108 0.000 1.152 80 C CA -0.960 58.109 59.018 0.086 0.000 1.650 80 C CB -0.438 27.380 27.740 0.130 0.000 2.203 80 C HN 0.454 nan 8.230 nan 0.000 0.511 81 V N 5.571 125.503 119.914 0.029 0.000 2.435 81 V HA 0.631 4.751 4.120 0.000 0.000 0.290 81 V C -0.063 176.100 176.094 0.116 0.000 1.030 81 V CA -0.316 61.995 62.300 0.017 0.000 0.881 81 V CB 0.907 32.690 31.823 -0.067 0.000 0.983 81 V HN 0.754 nan 8.190 nan 0.000 0.445 82 F N 2.602 122.595 119.950 0.071 0.000 2.679 82 F HA 1.008 5.535 4.527 0.000 0.000 0.341 82 F C -0.089 175.765 175.800 0.090 0.000 1.095 82 F CA -1.474 56.587 58.000 0.101 0.000 1.004 82 F CB 1.495 40.622 39.000 0.211 0.000 1.388 82 F HN 0.543 nan 8.300 nan 0.000 0.505 83 A N 1.284 124.206 122.820 0.169 0.000 2.330 83 A HA 0.621 4.942 4.320 0.000 0.000 0.327 83 A C 0.315 177.982 177.584 0.138 0.000 1.155 83 A CA -0.543 51.497 52.037 0.006 0.000 0.803 83 A CB 0.840 19.875 19.000 0.059 0.000 1.208 83 A HN 0.903 nan 8.150 nan 0.000 0.477 84 I N 1.260 121.823 120.570 -0.012 0.000 2.567 84 I HA -0.173 3.997 4.170 0.000 0.000 0.257 84 I C 1.531 177.709 176.117 0.102 0.000 1.184 84 I CA 1.574 62.925 61.300 0.085 0.000 1.451 84 I CB -0.111 37.889 38.000 -0.001 0.000 1.089 84 I HN 0.778 nan 8.210 nan 0.000 0.441 85 N N -0.760 117.988 118.700 0.080 0.000 2.234 85 N HA 0.055 4.796 4.740 0.000 0.000 0.227 85 N C -0.098 175.466 175.510 0.090 0.000 1.151 85 N CA 0.016 53.105 53.050 0.066 0.000 0.865 85 N CB -0.312 38.197 38.487 0.038 0.000 1.066 85 N HN 0.113 nan 8.380 nan 0.000 0.515 86 N N 0.251 119.039 118.700 0.146 0.000 2.716 86 N HA 0.214 4.954 4.740 0.000 0.000 0.253 86 N C 0.117 175.746 175.510 0.198 0.000 1.170 86 N CA -0.144 53.000 53.050 0.156 0.000 0.807 86 N CB 0.985 39.568 38.487 0.160 0.000 1.183 86 N HN -0.100 nan 8.380 nan 0.000 0.524 87 T N 1.099 115.739 114.554 0.142 0.000 2.665 87 T HA -0.211 4.139 4.350 0.000 0.000 0.268 87 T C 1.591 176.397 174.700 0.177 0.000 1.035 87 T CA 1.558 63.748 62.100 0.150 0.000 1.151 87 T CB 0.036 68.961 68.868 0.094 0.000 0.862 87 T HN 0.398 nan 8.240 nan 0.000 0.438 88 K N 1.758 122.237 120.400 0.132 0.000 2.113 88 K HA -0.106 4.214 4.320 0.000 0.000 0.208 88 K C 2.409 179.090 176.600 0.136 0.000 1.047 88 K CA 1.963 58.317 56.287 0.111 0.000 0.928 88 K CB -0.589 31.965 32.500 0.091 0.000 0.716 88 K HN 0.448 nan 8.250 nan 0.000 0.446 89 S N -0.800 115.013 115.700 0.188 0.000 2.436 89 S HA -0.086 4.384 4.470 0.000 0.000 0.228 89 S C 1.973 176.720 174.600 0.245 0.000 1.014 89 S CA 0.544 58.882 58.200 0.230 0.000 0.950 89 S CB -0.662 62.694 63.200 0.260 0.000 0.784 89 S HN 0.380 nan 8.310 nan 0.000 0.504 90 F N 2.838 122.796 119.950 0.013 0.000 2.163 90 F HA 0.134 4.661 4.527 0.000 0.000 0.297 90 F C 2.102 177.798 175.800 -0.174 0.000 1.094 90 F CA 1.542 59.340 58.000 -0.337 0.000 1.290 90 F CB -0.522 38.125 39.000 -0.588 0.000 1.017 90 F HN 0.213 nan 8.300 nan 0.000 0.483 91 E N -0.239 119.830 120.200 -0.217 0.000 2.268 91 E HA -0.184 4.166 4.350 0.000 0.000 0.195 91 E C 1.414 177.936 176.600 -0.129 0.000 0.995 91 E CA 1.098 57.344 56.400 -0.258 0.000 0.836 91 E CB -0.206 29.451 29.700 -0.071 0.000 0.763 91 E HN 0.445 nan 8.360 nan 0.000 0.491 92 D N 0.479 120.878 120.400 -0.002 0.000 2.277 92 D HA -0.057 4.583 4.640 0.000 0.000 0.208 92 D C 1.780 178.200 176.300 0.200 0.000 0.962 92 D CA 0.273 54.341 54.000 0.114 0.000 0.865 92 D CB 0.066 41.021 40.800 0.257 0.000 0.939 92 D HN 0.104 nan 8.370 nan 0.000 0.510 93 I N 0.862 121.507 120.570 0.125 0.000 2.185 93 I HA -0.309 3.861 4.170 0.000 0.000 0.246 93 I C 2.245 178.459 176.117 0.162 0.000 1.088 93 I CA 1.454 62.858 61.300 0.174 0.000 1.347 93 I CB -1.030 37.000 38.000 0.049 0.000 1.041 93 I HN 0.159 nan 8.210 nan 0.000 0.415 94 H N 0.905 119.984 119.070 0.014 0.000 2.387 94 H HA -0.165 4.391 4.556 0.000 0.000 0.299 94 H C 2.297 177.595 175.328 -0.050 0.000 1.090 94 H CA 1.847 57.902 56.048 0.013 0.000 1.332 94 H CB 0.108 29.880 29.762 0.016 0.000 1.386 94 H HN 0.398 nan 8.280 nan 0.000 0.516 95 Q N -0.884 118.896 119.800 -0.033 0.000 1.993 95 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 95 Q C 1.973 177.840 176.000 -0.221 0.000 0.984 95 Q CA 1.839 57.540 55.803 -0.171 0.000 0.837 95 Q CB -0.308 28.288 28.738 -0.236 0.000 0.902 95 Q HN 0.554 nan 8.270 nan 0.000 0.423 96 Y N 0.561 120.806 120.300 -0.092 0.000 2.193 96 Y HA -0.270 4.280 4.550 0.000 0.000 0.285 96 Y C 2.535 178.328 175.900 -0.178 0.000 1.166 96 Y CA 1.700 59.744 58.100 -0.093 0.000 1.181 96 Y CB -0.241 38.201 38.460 -0.030 0.000 0.976 96 Y HN 0.074 nan 8.280 nan 0.000 0.520 97 R N 0.307 120.745 120.500 -0.103 0.000 2.062 97 R HA -0.138 4.202 4.340 0.000 0.000 0.229 97 R C 2.057 178.150 176.300 -0.345 0.000 1.128 97 R CA 1.379 57.307 56.100 -0.287 0.000 0.960 97 R CB -0.062 29.951 30.300 -0.477 0.000 0.855 97 R HN 0.158 nan 8.270 nan 0.000 0.432 98 E N 0.922 120.889 120.200 -0.389 0.000 2.070 98 E HA -0.290 4.060 4.350 0.000 0.000 0.197 98 E C 1.823 178.286 176.600 -0.228 0.000 1.004 98 E CA 1.408 57.611 56.400 -0.329 0.000 0.805 98 E CB -0.285 29.220 29.700 -0.326 0.000 0.744 98 E HN 0.502 nan 8.360 nan 0.000 0.451 99 Q N 0.398 120.078 119.800 -0.201 0.000 1.985 99 Q HA -0.199 4.141 4.340 0.000 0.000 0.207 99 Q C 2.408 178.301 176.000 -0.178 0.000 0.996 99 Q CA 1.898 57.608 55.803 -0.155 0.000 0.851 99 Q CB -0.263 28.401 28.738 -0.122 0.000 0.921 99 Q HN 0.249 nan 8.270 nan 0.000 0.418 100 I N 0.631 121.054 120.570 -0.245 0.000 2.068 100 I HA -0.405 3.765 4.170 0.000 0.000 0.238 100 I C 2.517 178.430 176.117 -0.339 0.000 1.046 100 I CA 1.840 62.890 61.300 -0.415 0.000 1.306 100 I CB -0.470 37.133 38.000 -0.660 0.000 1.023 100 I HN 0.276 nan 8.210 nan 0.000 0.399 101 K N 0.507 120.732 120.400 -0.292 0.000 2.052 101 K HA -0.294 4.026 4.320 0.000 0.000 0.215 101 K C 2.164 178.676 176.600 -0.146 0.000 1.053 101 K CA 2.496 58.657 56.287 -0.211 0.000 0.934 101 K CB -0.419 31.965 32.500 -0.194 0.000 0.717 101 K HN 0.458 nan 8.250 nan 0.000 0.450 102 R N 0.629 121.049 120.500 -0.132 0.000 2.075 102 R HA -0.065 4.275 4.340 0.000 0.000 0.232 102 R C 1.871 178.129 176.300 -0.070 0.000 1.126 102 R CA 1.410 57.456 56.100 -0.088 0.000 0.963 102 R CB -0.654 29.597 30.300 -0.081 0.000 0.858 102 R HN -0.069 nan 8.270 nan 0.000 0.435 103 V N 1.065 120.930 119.914 -0.082 0.000 3.141 103 V HA -0.042 4.078 4.120 0.000 0.000 0.265 103 V C 1.313 177.389 176.094 -0.029 0.000 1.126 103 V CA 1.338 63.611 62.300 -0.046 0.000 1.141 103 V CB -0.299 31.502 31.823 -0.037 0.000 0.743 103 V HN 0.280 nan 8.190 nan 0.000 0.492 104 K N -0.639 119.726 120.400 -0.059 0.000 2.373 104 K HA 0.154 4.475 4.320 0.000 0.000 0.202 104 K C 0.467 177.051 176.600 -0.027 0.000 1.025 104 K CA -0.127 56.143 56.287 -0.028 0.000 1.115 104 K CB -0.049 32.422 32.500 -0.047 0.000 0.858 104 K HN 0.315 nan 8.250 nan 0.000 0.525 105 D N 1.894 122.272 120.400 -0.037 0.000 2.745 105 D HA -0.185 4.455 4.640 0.000 0.000 0.225 105 D C -1.009 175.278 176.300 -0.021 0.000 1.212 105 D CA 0.773 54.757 54.000 -0.028 0.000 0.632 105 D CB -0.770 40.021 40.800 -0.014 0.000 0.994 105 D HN 0.139 nan 8.370 nan 0.000 0.407 106 S N -0.494 115.186 115.700 -0.033 0.000 2.550 106 S HA 0.333 4.803 4.470 0.000 0.000 0.270 106 S C 0.319 174.904 174.600 -0.025 0.000 1.145 106 S CA -0.325 57.865 58.200 -0.016 0.000 0.852 106 S CB 1.949 65.147 63.200 -0.003 0.000 1.119 106 S HN 0.020 nan 8.310 nan 0.000 0.465 107 D N 1.335 121.734 120.400 -0.001 0.000 2.234 107 D HA 0.040 4.680 4.640 0.000 0.000 0.205 107 D C -0.142 176.167 176.300 0.014 0.000 0.962 107 D CA 1.055 55.056 54.000 0.001 0.000 0.855 107 D CB 0.136 40.947 40.800 0.018 0.000 0.951 107 D HN 0.673 nan 8.370 nan 0.000 0.500 108 D N 0.052 120.480 120.400 0.048 0.000 2.402 108 D HA 0.169 4.809 4.640 0.000 0.000 0.252 108 D C -0.773 175.580 176.300 0.088 0.000 1.294 108 D CA -0.689 53.373 54.000 0.103 0.000 0.948 108 D CB 0.997 41.909 40.800 0.188 0.000 1.202 108 D HN -0.192 nan 8.370 nan 0.000 0.561 109 V N 2.672 122.577 119.914 -0.015 0.000 2.472 109 V HA 0.396 4.516 4.120 0.000 0.000 0.290 109 V C -2.106 173.942 176.094 -0.077 0.000 1.037 109 V CA -1.821 60.425 62.300 -0.090 0.000 0.908 109 V CB 1.614 33.366 31.823 -0.118 0.000 0.985 109 V HN 0.410 nan 8.190 nan 0.000 0.454 110 P HA 0.210 nan 4.420 nan 0.000 0.261 110 P C -0.519 176.859 177.300 0.130 0.000 1.203 110 P CA 0.417 63.484 63.100 -0.056 0.000 0.767 110 P CB 0.077 31.701 31.700 -0.126 0.000 0.785 111 M N 1.005 120.686 119.600 0.135 0.000 2.644 111 M HA 0.688 5.168 4.480 0.000 0.000 0.273 111 M C -1.777 174.598 176.300 0.124 0.000 1.253 111 M CA -1.143 54.245 55.300 0.147 0.000 0.852 111 M CB 1.951 34.625 32.600 0.124 0.000 1.708 111 M HN -0.175 nan 8.290 nan 0.000 0.471 112 V N 1.929 121.906 119.914 0.106 0.000 2.656 112 V HA 0.517 4.637 4.120 0.000 0.000 0.307 112 V C -1.115 175.059 176.094 0.133 0.000 1.051 112 V CA -0.743 61.615 62.300 0.098 0.000 0.893 112 V CB 2.025 33.861 31.823 0.022 0.000 0.999 112 V HN 0.799 nan 8.190 nan 0.000 0.426 113 L N 5.799 127.157 121.223 0.224 0.000 2.278 113 L HA 0.533 4.873 4.340 0.000 0.000 0.287 113 L C -0.397 176.662 176.870 0.316 0.000 1.072 113 L CA 0.449 55.503 54.840 0.357 0.000 0.819 113 L CB 1.066 43.430 42.059 0.509 0.000 1.176 113 L HN 0.472 nan 8.230 nan 0.000 0.435 114 V N 5.087 125.109 119.914 0.181 0.000 2.357 114 V HA 0.543 4.663 4.120 0.000 0.000 0.284 114 V C 0.694 176.637 176.094 -0.253 0.000 1.018 114 V CA -0.456 61.804 62.300 -0.067 0.000 0.841 114 V CB 1.329 33.054 31.823 -0.163 0.000 0.991 114 V HN 0.878 nan 8.190 nan 0.000 0.437 115 G N 3.455 112.040 108.800 -0.359 0.000 2.571 115 G HA2 0.317 4.277 3.960 0.000 0.000 0.327 115 G HA3 0.317 4.277 3.960 0.000 0.000 0.327 115 G C -0.213 174.396 174.900 -0.485 0.000 1.008 115 G CA -0.296 44.336 45.100 -0.781 0.000 1.136 115 G HN 0.611 nan 8.290 nan 0.000 0.444 116 N N 1.301 119.722 118.700 -0.464 0.000 2.434 116 N HA 0.251 4.991 4.740 0.000 0.000 0.266 116 N C 0.745 176.139 175.510 -0.194 0.000 1.223 116 N CA -0.427 52.465 53.050 -0.263 0.000 0.972 116 N CB 0.451 38.822 38.487 -0.193 0.000 1.207 116 N HN 0.497 nan 8.380 nan 0.000 0.525 117 K N -0.513 119.793 120.400 -0.156 0.000 3.192 117 K HA -0.182 4.138 4.320 0.000 0.000 0.278 117 K C 0.744 177.278 176.600 -0.110 0.000 1.164 117 K CA 0.770 56.981 56.287 -0.126 0.000 0.816 117 K CB -2.609 29.845 32.500 -0.076 0.000 1.256 117 K HN 0.696 nan 8.250 nan 0.000 0.497 118 C N -0.593 118.631 119.300 -0.126 0.000 2.511 118 C HA -0.017 4.443 4.460 0.000 0.000 0.277 118 C C 1.869 176.807 174.990 -0.086 0.000 1.451 118 C CA 0.575 59.535 59.018 -0.097 0.000 1.735 118 C CB -0.582 27.094 27.740 -0.107 0.000 1.704 118 C HN 0.562 nan 8.230 nan 0.000 0.571 119 D N 0.770 121.108 120.400 -0.104 0.000 2.347 119 D HA 0.026 4.666 4.640 0.000 0.000 0.213 119 D C 0.688 176.947 176.300 -0.068 0.000 0.985 119 D CA 0.195 54.138 54.000 -0.095 0.000 0.879 119 D CB -0.138 40.583 40.800 -0.132 0.000 0.919 119 D HN 0.536 nan 8.370 nan 0.000 0.526 120 L N 0.660 121.848 121.223 -0.058 0.000 2.350 120 L HA 0.367 4.708 4.340 0.000 0.000 0.275 120 L C 1.492 178.348 176.870 -0.023 0.000 1.099 120 L CA -0.522 54.297 54.840 -0.034 0.000 0.808 120 L CB 1.660 43.704 42.059 -0.024 0.000 1.149 120 L HN -0.094 nan 8.230 nan 0.000 0.442 121 A N 2.483 125.294 122.820 -0.015 0.000 2.123 121 A HA 0.182 4.502 4.320 0.000 0.000 0.214 121 A C 1.420 179.002 177.584 -0.005 0.000 1.152 121 A CA 0.781 52.811 52.037 -0.011 0.000 0.728 121 A CB -0.130 18.864 19.000 -0.009 0.000 0.814 121 A HN 0.734 nan 8.150 nan 0.000 0.464 122 A N 0.703 123.523 122.820 -0.000 0.000 3.077 122 A HA 0.343 4.664 4.320 0.000 0.000 0.255 122 A C 0.659 178.249 177.584 0.009 0.000 1.728 122 A CA -0.429 51.612 52.037 0.006 0.000 1.383 122 A CB -0.806 18.201 19.000 0.011 0.000 1.097 122 A HN 0.445 nan 8.150 nan 0.000 0.634 123 R N 0.912 121.414 120.500 0.004 0.000 2.316 123 R HA 0.206 4.546 4.340 0.000 0.000 0.314 123 R C 0.765 177.066 176.300 0.003 0.000 1.069 123 R CA 0.901 57.005 56.100 0.007 0.000 0.959 123 R CB 0.424 30.724 30.300 0.001 0.000 0.987 123 R HN 0.474 nan 8.270 nan 0.000 0.446 124 T N -0.262 114.298 114.554 0.009 0.000 2.985 124 T HA 0.153 4.503 4.350 0.000 0.000 0.254 124 T C 0.243 174.917 174.700 -0.045 0.000 1.021 124 T CA -0.216 61.881 62.100 -0.005 0.000 0.957 124 T CB 0.531 69.409 68.868 0.017 0.000 1.047 124 T HN 0.216 nan 8.240 nan 0.000 0.511 125 V N 2.616 122.497 119.914 -0.056 0.000 2.334 125 V HA 0.390 4.510 4.120 0.000 0.000 0.281 125 V C -0.275 175.732 176.094 -0.145 0.000 1.016 125 V CA -1.132 61.052 62.300 -0.194 0.000 0.832 125 V CB 1.148 32.813 31.823 -0.263 0.000 0.999 125 V HN 0.400 nan 8.190 nan 0.000 0.439 126 E N 2.139 122.233 120.200 -0.176 0.000 2.383 126 E HA 0.117 4.467 4.350 0.000 0.000 0.264 126 E C 1.164 177.689 176.600 -0.125 0.000 1.050 126 E CA 0.136 56.470 56.400 -0.111 0.000 0.896 126 E CB 0.992 30.634 29.700 -0.097 0.000 0.982 126 E HN 0.650 nan 8.360 nan 0.000 0.424 127 S N 2.854 118.539 115.700 -0.026 0.000 2.374 127 S HA -0.271 4.199 4.470 0.000 0.000 0.227 127 S C 1.900 176.454 174.600 -0.077 0.000 1.037 127 S CA 1.708 59.933 58.200 0.042 0.000 1.024 127 S CB -0.037 63.245 63.200 0.136 0.000 0.861 127 S HN 0.566 nan 8.310 nan 0.000 0.456 128 R N 0.283 120.741 120.500 -0.070 0.000 2.091 128 R HA -0.124 4.216 4.340 0.000 0.000 0.238 128 R C 2.578 178.795 176.300 -0.139 0.000 1.136 128 R CA 1.919 57.971 56.100 -0.079 0.000 0.959 128 R CB -0.338 29.929 30.300 -0.055 0.000 0.856 128 R HN 0.576 nan 8.270 nan 0.000 0.437 129 Q N -0.495 119.187 119.800 -0.197 0.000 2.061 129 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 129 Q C 2.143 177.994 176.000 -0.247 0.000 0.984 129 Q CA 1.932 57.597 55.803 -0.230 0.000 0.846 129 Q CB -0.165 28.338 28.738 -0.390 0.000 0.902 129 Q HN 0.454 nan 8.270 nan 0.000 0.421 130 A N 0.748 123.292 122.820 -0.460 0.000 1.930 130 A HA -0.234 4.086 4.320 0.000 0.000 0.217 130 A C 1.944 179.233 177.584 -0.492 0.000 1.175 130 A CA 1.372 53.080 52.037 -0.548 0.000 0.627 130 A CB -0.407 17.913 19.000 -1.133 0.000 0.815 130 A HN 0.358 nan 8.150 nan 0.000 0.443 131 Q N -0.317 119.248 119.800 -0.391 0.000 2.084 131 Q HA -0.192 4.149 4.340 0.000 0.000 0.202 131 Q C 1.488 177.437 176.000 -0.086 0.000 0.978 131 Q CA 1.516 57.243 55.803 -0.126 0.000 0.844 131 Q CB -0.255 28.471 28.738 -0.020 0.000 0.898 131 Q HN 0.587 nan 8.270 nan 0.000 0.426 132 D N 0.634 120.973 120.400 -0.102 0.000 2.117 132 D HA -0.151 4.489 4.640 0.000 0.000 0.197 132 D C 1.820 178.036 176.300 -0.140 0.000 0.987 132 D CA 0.730 54.676 54.000 -0.091 0.000 0.829 132 D CB -0.233 40.521 40.800 -0.077 0.000 0.961 132 D HN 0.082 nan 8.370 nan 0.000 0.460 133 L N 0.983 122.110 121.223 -0.161 0.000 2.017 133 L HA -0.085 4.255 4.340 0.000 0.000 0.208 133 L C 2.135 178.741 176.870 -0.440 0.000 1.073 133 L CA 1.899 56.543 54.840 -0.326 0.000 0.745 133 L CB -0.924 41.012 42.059 -0.205 0.000 0.894 133 L HN -0.005 nan 8.230 nan 0.000 0.432 134 A N -0.410 122.315 122.820 -0.158 0.000 1.908 134 A HA -0.276 4.044 4.320 0.000 0.000 0.218 134 A C 2.538 180.129 177.584 0.013 0.000 1.181 134 A CA 1.911 53.959 52.037 0.019 0.000 0.627 134 A CB -0.703 18.389 19.000 0.153 0.000 0.818 134 A HN 0.536 nan 8.150 nan 0.000 0.445 135 R N 0.366 120.849 120.500 -0.028 0.000 2.096 135 R HA -0.144 4.196 4.340 0.000 0.000 0.235 135 R C 2.379 178.669 176.300 -0.017 0.000 1.127 135 R CA 2.042 58.140 56.100 -0.003 0.000 0.968 135 R CB -0.339 29.953 30.300 -0.013 0.000 0.861 135 R HN 0.630 nan 8.270 nan 0.000 0.440 136 S N -0.742 114.891 115.700 -0.111 0.000 2.423 136 S HA -0.125 4.345 4.470 0.000 0.000 0.231 136 S C 1.396 176.029 174.600 0.054 0.000 1.014 136 S CA 0.630 58.774 58.200 -0.094 0.000 0.965 136 S CB -0.256 62.815 63.200 -0.214 0.000 0.785 136 S HN 0.430 nan 8.310 nan 0.000 0.495 137 Y N 1.703 122.032 120.300 0.050 0.000 2.500 137 Y HA 0.394 4.945 4.550 0.000 0.000 0.270 137 Y C 2.059 177.993 175.900 0.057 0.000 1.134 137 Y CA -0.873 57.260 58.100 0.055 0.000 1.293 137 Y CB -0.846 37.651 38.460 0.062 0.000 1.063 137 Y HN 0.416 nan 8.280 nan 0.000 0.534 138 G N 1.509 110.423 108.800 0.191 0.000 2.198 138 G HA2 -0.270 3.691 3.960 0.000 0.000 0.257 138 G HA3 -0.270 3.691 3.960 0.000 0.000 0.257 138 G C 0.158 175.147 174.900 0.148 0.000 1.042 138 G CA 0.528 45.709 45.100 0.135 0.000 0.791 138 G HN 0.497 nan 8.290 nan 0.000 0.502 139 I N -3.410 117.269 120.570 0.181 0.000 2.892 139 I HA 0.848 5.018 4.170 0.000 0.000 0.306 139 I C -2.557 173.662 176.117 0.170 0.000 1.078 139 I CA -3.381 58.025 61.300 0.177 0.000 1.032 139 I CB 2.024 40.149 38.000 0.208 0.000 1.229 139 I HN -0.129 nan 8.210 nan 0.000 0.435 140 P HA 0.161 nan 4.420 nan 0.000 0.274 140 P C -1.724 175.704 177.300 0.213 0.000 1.231 140 P CA 0.250 63.437 63.100 0.144 0.000 0.790 140 P CB 0.203 31.958 31.700 0.091 0.000 0.951 141 Y N 2.944 123.287 120.300 0.073 0.000 2.341 141 Y HA 0.633 5.183 4.550 0.000 0.000 0.338 141 Y C -1.066 174.859 175.900 0.041 0.000 0.965 141 Y CA -0.917 57.233 58.100 0.083 0.000 1.108 141 Y CB 0.809 39.332 38.460 0.105 0.000 1.180 141 Y HN 0.196 nan 8.280 nan 0.000 0.458 142 I N 5.737 125.931 120.570 -0.627 0.000 2.533 142 I HA 0.330 4.501 4.170 0.000 0.000 0.290 142 I C -0.850 174.824 176.117 -0.739 0.000 1.056 142 I CA -0.936 60.012 61.300 -0.587 0.000 1.057 142 I CB 2.267 40.100 38.000 -0.277 0.000 1.240 142 I HN 0.539 nan 8.210 nan 0.000 0.423 143 E N 4.119 123.958 120.200 -0.602 0.000 2.249 143 E HA 0.470 4.820 4.350 0.000 0.000 0.280 143 E C -0.526 175.912 176.600 -0.269 0.000 1.016 143 E CA -0.375 55.780 56.400 -0.410 0.000 0.830 143 E CB 2.099 31.638 29.700 -0.268 0.000 1.081 143 E HN 0.693 nan 8.360 nan 0.000 0.395 144 T N -1.063 113.347 114.554 -0.240 0.000 2.887 144 T HA 0.557 4.907 4.350 0.000 0.000 0.292 144 T C -0.441 174.152 174.700 -0.178 0.000 1.087 144 T CA -0.928 61.057 62.100 -0.191 0.000 1.009 144 T CB 1.839 70.597 68.868 -0.182 0.000 1.203 144 T HN 0.221 nan 8.240 nan 0.000 0.518 145 S N -0.505 115.094 115.700 -0.169 0.000 2.737 145 S HA 0.571 5.041 4.470 0.000 0.000 0.269 145 S C 1.024 175.484 174.600 -0.233 0.000 1.150 145 S CA -0.146 57.931 58.200 -0.205 0.000 1.077 145 S CB 0.517 63.595 63.200 -0.203 0.000 1.075 145 S HN 1.166 nan 8.310 nan 0.000 0.476 146 A N 4.675 127.346 122.820 -0.247 0.000 2.070 146 A HA -0.038 4.282 4.320 0.000 0.000 0.220 146 A C 1.995 179.278 177.584 -0.502 0.000 1.159 146 A CA 1.517 53.424 52.037 -0.216 0.000 0.656 146 A CB -0.304 18.666 19.000 -0.049 0.000 0.800 146 A HN 0.774 nan 8.150 nan 0.000 0.453 147 K N -0.466 119.392 120.400 -0.904 0.000 2.021 147 K HA -0.101 4.220 4.320 0.000 0.000 0.205 147 K C 1.994 178.321 176.600 -0.455 0.000 1.047 147 K CA 1.770 57.306 56.287 -1.253 0.000 0.943 147 K CB -0.199 31.608 32.500 -1.156 0.000 0.725 147 K HN 0.551 nan 8.250 nan 0.000 0.439 148 T N -2.446 111.923 114.554 -0.308 0.000 3.065 148 T HA 0.129 4.479 4.350 0.000 0.000 0.252 148 T C 1.010 175.636 174.700 -0.124 0.000 1.099 148 T CA 0.402 62.403 62.100 -0.166 0.000 1.063 148 T CB 0.148 68.934 68.868 -0.137 0.000 0.948 148 T HN 0.468 nan 8.240 nan 0.000 0.506 149 R N -0.074 120.340 120.500 -0.143 0.000 3.728 149 R HA -0.177 4.163 4.340 0.000 0.000 0.478 149 R C 0.134 176.376 176.300 -0.097 0.000 0.932 149 R CA 0.879 56.920 56.100 -0.097 0.000 1.317 149 R CB -1.997 28.267 30.300 -0.061 0.000 1.987 149 R HN 0.706 nan 8.270 nan 0.000 0.509 150 Q N 0.099 119.833 119.800 -0.110 0.000 2.269 150 Q HA 0.152 4.492 4.340 0.000 0.000 0.300 150 Q C 1.173 177.104 176.000 -0.114 0.000 1.070 150 Q CA 1.614 57.354 55.803 -0.105 0.000 0.957 150 Q CB 0.270 28.944 28.738 -0.107 0.000 1.131 150 Q HN 0.482 nan 8.270 nan 0.000 0.377 151 G N 2.492 111.225 108.800 -0.111 0.000 2.196 151 G HA2 -0.329 3.631 3.960 0.000 0.000 0.268 151 G HA3 -0.329 3.631 3.960 0.000 0.000 0.268 151 G C 0.637 175.469 174.900 -0.114 0.000 0.975 151 G CA 0.456 45.482 45.100 -0.123 0.000 0.648 151 G HN 0.564 nan 8.290 nan 0.000 0.538 152 V N 0.351 120.216 119.914 -0.083 0.000 2.237 152 V HA -0.174 3.946 4.120 0.000 0.000 0.245 152 V C 2.573 178.697 176.094 0.051 0.000 1.046 152 V CA 2.770 65.070 62.300 -0.001 0.000 1.007 152 V CB -0.590 31.252 31.823 0.031 0.000 0.638 152 V HN 0.576 nan 8.190 nan 0.000 0.445 153 E N 0.033 120.171 120.200 -0.103 0.000 2.058 153 E HA -0.271 4.080 4.350 0.000 0.000 0.194 153 E C 2.001 178.397 176.600 -0.340 0.000 0.997 153 E CA 1.672 57.861 56.400 -0.351 0.000 0.801 153 E CB -0.264 29.095 29.700 -0.568 0.000 0.746 153 E HN 0.613 nan 8.360 nan 0.000 0.450 154 D N 0.345 120.623 120.400 -0.204 0.000 2.149 154 D HA -0.158 4.482 4.640 0.000 0.000 0.198 154 D C 1.787 178.057 176.300 -0.049 0.000 0.990 154 D CA 1.301 55.238 54.000 -0.104 0.000 0.839 154 D CB -0.313 40.430 40.800 -0.094 0.000 0.948 154 D HN 0.185 nan 8.370 nan 0.000 0.460 155 A N 0.196 122.961 122.820 -0.091 0.000 1.845 155 A HA -0.166 4.154 4.320 0.000 0.000 0.215 155 A C 2.105 179.607 177.584 -0.136 0.000 1.195 155 A CA 1.170 53.106 52.037 -0.168 0.000 0.616 155 A CB -1.094 17.718 19.000 -0.314 0.000 0.832 155 A HN 0.165 nan 8.150 nan 0.000 0.443 156 F N -1.638 118.315 119.950 0.004 0.000 2.102 156 F HA -0.147 4.380 4.527 0.000 0.000 0.298 156 F C 2.351 178.253 175.800 0.171 0.000 1.105 156 F CA 1.482 59.528 58.000 0.076 0.000 1.239 156 F CB -0.771 38.286 39.000 0.096 0.000 0.991 156 F HN 0.241 nan 8.300 nan 0.000 0.474 157 Y N 0.296 120.665 120.300 0.116 0.000 2.181 157 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 157 Y C 2.731 178.616 175.900 -0.023 0.000 1.146 157 Y CA 1.336 59.446 58.100 0.016 0.000 1.164 157 Y CB -1.732 36.734 38.460 0.010 0.000 0.982 157 Y HN 0.004 nan 8.280 nan 0.000 0.515 158 T N 0.574 115.220 114.554 0.154 0.000 2.788 158 T HA -0.165 4.186 4.350 0.000 0.000 0.268 158 T C 2.053 176.777 174.700 0.040 0.000 1.044 158 T CA 1.227 63.367 62.100 0.066 0.000 1.139 158 T CB -0.622 68.266 68.868 0.032 0.000 0.867 158 T HN 0.176 nan 8.240 nan 0.000 0.454 159 L N 1.306 122.549 121.223 0.034 0.000 2.046 159 L HA -0.022 4.319 4.340 0.000 0.000 0.208 159 L C 2.400 179.267 176.870 -0.006 0.000 1.077 159 L CA 1.494 56.347 54.840 0.022 0.000 0.747 159 L CB -0.783 41.280 42.059 0.007 0.000 0.896 159 L HN 0.064 nan 8.230 nan 0.000 0.432 160 V N 0.161 120.034 119.914 -0.067 0.000 2.332 160 V HA -0.294 3.827 4.120 0.000 0.000 0.248 160 V C 2.692 178.674 176.094 -0.186 0.000 1.055 160 V CA 2.147 64.287 62.300 -0.265 0.000 1.038 160 V CB -0.723 30.817 31.823 -0.473 0.000 0.651 160 V HN 0.484 nan 8.190 nan 0.000 0.450 161 R N -0.387 120.061 120.500 -0.087 0.000 2.189 161 R HA -0.087 4.253 4.340 0.000 0.000 0.223 161 R C 2.153 178.473 176.300 0.034 0.000 1.092 161 R CA 0.812 56.895 56.100 -0.028 0.000 0.989 161 R CB -0.171 30.127 30.300 -0.005 0.000 0.876 161 R HN 0.532 nan 8.270 nan 0.000 0.457 162 E N 0.823 121.059 120.200 0.060 0.000 2.158 162 E HA -0.064 4.286 4.350 0.000 0.000 0.191 162 E C 2.036 178.778 176.600 0.236 0.000 0.982 162 E CA 0.752 57.237 56.400 0.141 0.000 0.823 162 E CB 0.051 29.835 29.700 0.141 0.000 0.766 162 E HN 0.365 nan 8.360 nan 0.000 0.468 163 I N 0.697 121.351 120.570 0.140 0.000 2.252 163 I HA -0.248 3.922 4.170 0.000 0.000 0.245 163 I C 2.580 178.822 176.117 0.207 0.000 1.102 163 I CA 0.934 62.331 61.300 0.160 0.000 1.385 163 I CB -0.179 37.908 38.000 0.146 0.000 1.064 163 I HN -0.009 nan 8.210 nan 0.000 0.414 164 R N 0.392 120.984 120.500 0.152 0.000 2.073 164 R HA -0.233 4.107 4.340 0.000 0.000 0.234 164 R C 2.300 178.675 176.300 0.125 0.000 1.134 164 R CA 1.534 57.717 56.100 0.139 0.000 0.952 164 R CB -0.396 29.952 30.300 0.081 0.000 0.850 164 R HN 0.369 nan 8.270 nan 0.000 0.433 165 Q N -0.249 119.616 119.800 0.109 0.000 2.368 165 Q HA -0.133 4.207 4.340 0.000 0.000 0.210 165 Q C -0.114 175.884 176.000 -0.004 0.000 0.982 165 Q CA 1.174 57.003 55.803 0.045 0.000 0.884 165 Q CB 0.068 28.818 28.738 0.021 0.000 0.933 165 Q HN 0.392 nan 8.270 nan 0.000 0.460 166 H N 0.000 119.102 119.070 0.053 0.000 2.539 166 H HA 0.000 4.556 4.556 0.000 0.000 0.296 166 H CA 0.000 56.079 56.048 0.052 0.000 1.023 166 H CB 0.000 29.799 29.762 0.062 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496