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 1nvu_1_R DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTGG 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 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.051 0.000 1.302 2 T N 1.667 116.129 114.554 -0.154 0.000 2.916 2 T HA 0.255 4.604 4.350 -0.003 0.000 0.303 2 T C -0.462 173.994 174.700 -0.406 0.000 1.025 2 T CA 0.043 61.964 62.100 -0.299 0.000 1.142 2 T CB 0.529 69.159 68.868 -0.396 0.000 0.947 2 T HN 0.631 nan 8.240 nan 0.000 0.544 3 E N 1.869 121.819 120.200 -0.417 0.000 2.171 3 E HA 0.351 4.700 4.350 -0.003 0.000 0.271 3 E C -1.518 174.821 176.600 -0.435 0.000 0.916 3 E CA -0.796 55.411 56.400 -0.322 0.000 0.774 3 E CB 0.767 30.381 29.700 -0.143 0.000 1.128 3 E HN 0.554 nan 8.360 nan 0.000 0.403 4 Y N 2.688 122.980 120.300 -0.013 0.000 2.328 4 Y HA 0.318 4.867 4.550 -0.003 0.000 0.337 4 Y C -0.106 175.783 175.900 -0.020 0.000 0.966 4 Y CA -0.859 57.230 58.100 -0.018 0.000 1.136 4 Y CB 1.637 40.090 38.460 -0.010 0.000 1.170 4 Y HN 0.310 nan 8.280 nan 0.000 0.470 5 K N 5.325 125.783 120.400 0.096 0.000 2.268 5 K HA 0.453 4.771 4.320 -0.003 0.000 0.276 5 K C -1.096 175.476 176.600 -0.046 0.000 1.080 5 K CA -0.194 56.104 56.287 0.018 0.000 0.910 5 K CB 0.531 33.020 32.500 -0.018 0.000 1.163 5 K HN 0.574 nan 8.250 nan 0.000 0.465 6 L N 3.155 124.370 121.223 -0.014 0.000 2.317 6 L HA 0.523 4.862 4.340 -0.003 0.000 0.281 6 L C -0.311 176.509 176.870 -0.084 0.000 1.024 6 L CA -1.281 53.525 54.840 -0.057 0.000 0.810 6 L CB 1.608 43.739 42.059 0.121 0.000 1.240 6 L HN 0.175 nan 8.230 nan 0.000 0.427 7 V N 3.465 123.249 119.914 -0.216 0.000 2.448 7 V HA 0.363 4.481 4.120 -0.003 0.000 0.295 7 V C -0.044 176.065 176.094 0.024 0.000 1.025 7 V CA -0.664 61.578 62.300 -0.095 0.000 0.859 7 V CB 2.300 34.065 31.823 -0.098 0.000 0.988 7 V HN 0.443 nan 8.190 nan 0.000 0.431 8 V N 6.104 126.048 119.914 0.049 0.000 2.350 8 V HA 0.591 4.710 4.120 -0.003 0.000 0.276 8 V C 0.047 176.149 176.094 0.014 0.000 1.028 8 V CA -0.391 61.930 62.300 0.035 0.000 0.860 8 V CB 1.388 33.243 31.823 0.053 0.000 0.990 8 V HN 0.747 nan 8.190 nan 0.000 0.453 9 V N 2.032 121.935 119.914 -0.018 0.000 3.074 9 V HA 1.167 5.285 4.120 -0.003 0.000 0.314 9 V C 0.095 175.982 176.094 -0.344 0.000 1.117 9 V CA -0.101 62.115 62.300 -0.139 0.000 1.014 9 V CB 1.641 33.403 31.823 -0.102 0.000 1.057 9 V HN 1.380 nan 8.190 nan 0.000 0.438 10 G N -0.025 108.390 108.800 -0.642 0.000 2.352 10 G HA2 0.630 4.589 3.960 -0.003 0.000 0.302 10 G HA3 0.630 4.589 3.960 -0.003 0.000 0.302 10 G C -0.457 174.274 174.900 -0.281 0.000 1.370 10 G CA -0.147 44.562 45.100 -0.652 0.000 0.918 10 G HN 1.934 nan 8.290 nan 0.000 0.610 11 A N -0.580 122.242 122.820 0.003 0.000 2.448 11 A HA 0.660 4.978 4.320 -0.003 0.000 0.239 11 A C 1.328 178.972 177.584 0.100 0.000 1.080 11 A CA 0.962 53.102 52.037 0.172 0.000 0.779 11 A CB 0.008 19.135 19.000 0.212 0.000 1.026 11 A HN 2.327 nan 8.150 nan 0.000 0.499 12 G N -0.931 107.936 108.800 0.112 0.000 2.441 12 G HA2 0.522 4.481 3.960 -0.003 0.000 0.243 12 G HA3 0.522 4.481 3.960 -0.003 0.000 0.243 12 G C 1.146 176.088 174.900 0.071 0.000 1.281 12 G CA 0.426 45.576 45.100 0.082 0.000 0.854 12 G HN 2.334 nan 8.290 nan 0.000 0.560 13 G N -0.523 108.310 108.800 0.055 0.000 2.143 13 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.248 13 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.248 13 G C 0.936 175.862 174.900 0.044 0.000 0.991 13 G CA 0.890 46.019 45.100 0.047 0.000 0.689 13 G HN 1.996 nan 8.290 nan 0.000 0.522 14 V N -2.812 117.126 119.914 0.040 0.000 3.647 14 V HA 0.632 4.750 4.120 -0.003 0.000 0.279 14 V C 1.786 177.878 176.094 -0.004 0.000 1.314 14 V CA 1.113 63.431 62.300 0.029 0.000 1.125 14 V CB 0.018 31.869 31.823 0.047 0.000 0.907 14 V HN 2.180 nan 8.190 nan 0.000 0.434 15 G N 0.860 109.660 108.800 0.000 0.000 2.131 15 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.223 15 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.223 15 G C 0.651 175.546 174.900 -0.008 0.000 0.990 15 G CA 0.453 45.548 45.100 -0.009 0.000 0.671 15 G HN 0.494 nan 8.290 nan 0.000 0.521 16 K N 0.427 120.824 120.400 -0.004 0.000 2.063 16 K HA -0.089 4.229 4.320 -0.003 0.000 0.208 16 K C 2.613 179.232 176.600 0.031 0.000 1.048 16 K CA 1.781 58.071 56.287 0.004 0.000 0.928 16 K CB -0.232 32.266 32.500 -0.004 0.000 0.713 16 K HN 0.393 nan 8.250 nan 0.000 0.442 17 S N 0.958 116.672 115.700 0.024 0.000 2.383 17 S HA -0.109 4.359 4.470 -0.003 0.000 0.227 17 S C 2.173 176.780 174.600 0.012 0.000 1.026 17 S CA 1.093 59.309 58.200 0.028 0.000 0.981 17 S CB -0.193 63.026 63.200 0.030 0.000 0.818 17 S HN 0.426 nan 8.310 nan 0.000 0.472 18 A N 1.582 124.402 122.820 0.000 0.000 1.933 18 A HA 0.003 4.321 4.320 -0.003 0.000 0.218 18 A C 2.115 179.692 177.584 -0.010 0.000 1.175 18 A CA 1.081 53.104 52.037 -0.025 0.000 0.628 18 A CB -0.711 18.275 19.000 -0.023 0.000 0.814 18 A HN 0.442 nan 8.150 nan 0.000 0.444 19 L N -0.915 120.331 121.223 0.037 0.000 2.017 19 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 19 L C 2.834 179.806 176.870 0.170 0.000 1.073 19 L CA 1.803 56.715 54.840 0.120 0.000 0.745 19 L CB -0.912 41.234 42.059 0.145 0.000 0.894 19 L HN 0.340 nan 8.230 nan 0.000 0.432 20 T N 0.201 114.839 114.554 0.140 0.000 2.708 20 T HA -0.164 4.184 4.350 -0.003 0.000 0.266 20 T C 1.913 176.558 174.700 -0.093 0.000 1.037 20 T CA 1.437 63.559 62.100 0.035 0.000 1.146 20 T CB -0.227 68.680 68.868 0.066 0.000 0.865 20 T HN 0.173 nan 8.240 nan 0.000 0.435 21 I N 0.971 121.479 120.570 -0.104 0.000 2.163 21 I HA -0.206 3.963 4.170 -0.003 0.000 0.243 21 I C 2.917 178.864 176.117 -0.284 0.000 1.085 21 I CA 1.194 62.334 61.300 -0.266 0.000 1.347 21 I CB -0.397 37.390 38.000 -0.354 0.000 1.044 21 I HN 0.183 nan 8.210 nan 0.000 0.408 22 Q N 0.131 119.841 119.800 -0.150 0.000 2.181 22 Q HA -0.211 4.128 4.340 -0.003 0.000 0.205 22 Q C 2.240 178.264 176.000 0.040 0.000 0.980 22 Q CA 1.502 57.292 55.803 -0.021 0.000 0.862 22 Q CB -0.374 28.381 28.738 0.028 0.000 0.905 22 Q HN 0.462 nan 8.270 nan 0.000 0.429 23 L N -0.157 121.013 121.223 -0.088 0.000 2.095 23 L HA -0.087 4.251 4.340 -0.003 0.000 0.204 23 L C 1.914 178.689 176.870 -0.158 0.000 1.080 23 L CA 1.138 55.881 54.840 -0.162 0.000 0.759 23 L CB -0.190 41.572 42.059 -0.495 0.000 0.914 23 L HN 0.036 nan 8.230 nan 0.000 0.439 24 I N -0.201 120.249 120.570 -0.201 0.000 2.270 24 I HA -0.088 4.081 4.170 -0.003 0.000 0.239 24 I C 1.397 177.403 176.117 -0.185 0.000 1.080 24 I CA 0.589 61.792 61.300 -0.162 0.000 1.383 24 I CB -1.480 36.449 38.000 -0.118 0.000 1.097 24 I HN 0.466 nan 8.210 nan 0.000 0.420 25 Q N 2.435 122.056 119.800 -0.298 0.000 2.539 25 Q HA -0.114 4.224 4.340 -0.003 0.000 0.268 25 Q C 0.175 175.878 176.000 -0.495 0.000 1.109 25 Q CA 0.196 55.778 55.803 -0.368 0.000 0.968 25 Q CB 0.321 28.700 28.738 -0.598 0.000 1.309 25 Q HN 0.242 nan 8.270 nan 0.000 0.497 26 N N 0.423 118.924 118.700 -0.332 0.000 2.408 26 N HA 0.047 4.785 4.740 -0.003 0.000 0.257 26 N C -0.670 174.575 175.510 -0.441 0.000 1.064 26 N CA -0.097 52.795 53.050 -0.263 0.000 0.952 26 N CB 0.542 38.987 38.487 -0.071 0.000 1.093 26 N HN 0.584 nan 8.380 nan 0.000 0.490 27 H N 2.932 121.700 119.070 -0.504 0.000 2.556 27 H HA 0.147 4.701 4.556 -0.003 0.000 0.268 27 H C -0.309 174.516 175.328 -0.838 0.000 0.996 27 H CA 0.613 56.222 56.048 -0.730 0.000 1.157 27 H CB -0.170 29.015 29.762 -0.962 0.000 1.355 27 H HN 0.452 nan 8.280 nan 0.000 0.597 28 F N 0.278 120.269 119.950 0.068 0.000 2.679 28 F HA 0.420 4.945 4.527 -0.002 0.000 0.354 28 F C -0.588 175.226 175.800 0.023 0.000 1.423 28 F CA -0.638 57.389 58.000 0.045 0.000 1.141 28 F CB 1.020 40.047 39.000 0.045 0.000 1.168 28 F HN -0.188 nan 8.300 nan 0.000 0.530 29 V N 0.040 120.015 119.914 0.101 0.000 2.817 29 V HA 0.106 4.225 4.120 -0.003 0.000 0.303 29 V C 0.206 176.328 176.094 0.048 0.000 1.151 29 V CA -0.864 61.477 62.300 0.069 0.000 0.929 29 V CB 2.119 33.969 31.823 0.045 0.000 1.030 29 V HN 0.161 nan 8.190 nan 0.000 0.427 30 D N 2.226 122.656 120.400 0.050 0.000 2.133 30 D HA -0.103 4.535 4.640 -0.003 0.000 0.195 30 D C 0.579 176.904 176.300 0.041 0.000 0.997 30 D CA 1.641 55.666 54.000 0.041 0.000 0.840 30 D CB 0.559 41.380 40.800 0.035 0.000 0.947 30 D HN 0.726 nan 8.370 nan 0.000 0.452 31 E N -1.036 119.190 120.200 0.043 0.000 2.212 31 E HA 0.317 4.666 4.350 -0.003 0.000 0.268 31 E C -1.079 175.575 176.600 0.090 0.000 0.902 31 E CA -0.761 55.670 56.400 0.052 0.000 0.779 31 E CB 2.346 32.059 29.700 0.022 0.000 1.172 31 E HN -0.015 nan 8.360 nan 0.000 0.409 32 Y N 1.922 122.198 120.300 -0.040 0.000 2.350 32 Y HA 0.332 4.880 4.550 -0.003 0.000 0.338 32 Y C -1.434 174.443 175.900 -0.038 0.000 0.961 32 Y CA -1.007 57.061 58.100 -0.053 0.000 1.100 32 Y CB 1.460 39.878 38.460 -0.070 0.000 1.179 32 Y HN 0.388 nan 8.280 nan 0.000 0.454 33 D N 8.551 128.510 120.400 -0.735 0.000 2.440 33 D HA 0.320 4.959 4.640 -0.003 0.000 0.252 33 D C -2.129 173.720 176.300 -0.753 0.000 1.180 33 D CA -2.252 51.382 54.000 -0.610 0.000 0.894 33 D CB 2.204 42.837 40.800 -0.279 0.000 1.111 33 D HN 0.412 nan 8.370 nan 0.000 0.544 34 P HA -0.064 nan 4.420 nan 0.000 0.233 34 P C 0.993 178.204 177.300 -0.150 0.000 1.167 34 P CA 0.665 63.537 63.100 -0.379 0.000 0.770 34 P CB 0.072 31.678 31.700 -0.157 0.000 0.837 35 T N -3.502 110.962 114.554 -0.150 0.000 3.148 35 T HA 0.079 4.428 4.350 -0.003 0.000 0.253 35 T C 1.005 175.674 174.700 -0.052 0.000 1.134 35 T CA -0.161 61.898 62.100 -0.068 0.000 1.051 35 T CB -0.455 68.376 68.868 -0.062 0.000 0.959 35 T HN -0.175 nan 8.240 nan 0.000 0.525 36 I N 2.539 123.056 120.570 -0.088 0.000 2.575 36 I HA 0.269 4.437 4.170 -0.003 0.000 0.285 36 I C 0.777 176.864 176.117 -0.050 0.000 1.085 36 I CA -1.060 60.197 61.300 -0.072 0.000 1.403 36 I CB 0.370 38.310 38.000 -0.100 0.000 1.409 36 I HN 0.249 nan 8.210 nan 0.000 0.557 37 E N 4.594 124.769 120.200 -0.043 0.000 2.568 37 E HA -0.129 4.220 4.350 -0.003 0.000 0.262 37 E C -0.111 176.375 176.600 -0.190 0.000 0.961 37 E CA 0.625 56.993 56.400 -0.054 0.000 0.945 37 E CB 0.174 29.849 29.700 -0.042 0.000 0.924 37 E HN 0.421 nan 8.360 nan 0.000 0.467 38 D N 0.882 121.030 120.400 -0.420 0.000 2.911 38 D HA -0.181 4.458 4.640 -0.003 0.000 0.227 38 D C 0.590 176.478 176.300 -0.687 0.000 1.164 38 D CA 1.371 54.831 54.000 -0.898 0.000 0.782 38 D CB -1.685 38.841 40.800 -0.456 0.000 1.094 38 D HN 0.438 nan 8.370 nan 0.000 0.425 39 S N -0.940 114.512 115.700 -0.412 0.000 2.720 39 S HA -0.037 4.432 4.470 -0.003 0.000 0.222 39 S C 1.182 175.750 174.600 -0.052 0.000 0.958 39 S CA 0.199 58.315 58.200 -0.139 0.000 0.943 39 S CB -0.676 62.514 63.200 -0.016 0.000 0.779 39 S HN 0.576 nan 8.310 nan 0.000 0.526 40 Y N -0.738 119.555 120.300 -0.011 0.000 2.588 40 Y HA 0.569 5.118 4.550 -0.002 0.000 0.247 40 Y C 0.354 176.232 175.900 -0.037 0.000 1.157 40 Y CA -1.306 56.780 58.100 -0.024 0.000 1.215 40 Y CB 0.136 38.583 38.460 -0.021 0.000 1.245 40 Y HN 0.026 nan 8.280 nan 0.000 0.534 41 R N 1.398 121.775 120.500 -0.204 0.000 2.740 41 R HA 0.641 4.980 4.340 -0.003 0.000 0.282 41 R C -1.378 174.863 176.300 -0.098 0.000 0.969 41 R CA -1.145 54.889 56.100 -0.109 0.000 0.918 41 R CB 2.166 32.371 30.300 -0.157 0.000 1.175 41 R HN -0.003 nan 8.270 nan 0.000 0.464 42 K N 1.372 121.739 120.400 -0.055 0.000 2.565 42 K HA 0.098 4.417 4.320 -0.003 0.000 0.251 42 K C -1.643 174.948 176.600 -0.015 0.000 0.956 42 K CA -0.488 55.773 56.287 -0.043 0.000 0.809 42 K CB 2.036 34.505 32.500 -0.052 0.000 1.267 42 K HN 0.501 nan 8.250 nan 0.000 0.438 43 Q N 3.523 123.316 119.800 -0.011 0.000 2.274 43 Q HA 0.586 4.925 4.340 -0.003 0.000 0.256 43 Q C -0.751 175.257 176.000 0.014 0.000 0.927 43 Q CA -0.700 55.102 55.803 -0.002 0.000 0.939 43 Q CB 1.065 29.798 28.738 -0.009 0.000 1.201 43 Q HN 0.532 nan 8.270 nan 0.000 0.426 44 V N 0.581 120.501 119.914 0.011 0.000 3.160 44 V HA 0.731 4.849 4.120 -0.003 0.000 0.310 44 V C -1.104 174.967 176.094 -0.039 0.000 1.181 44 V CA -0.929 61.376 62.300 0.010 0.000 1.047 44 V CB 2.117 33.956 31.823 0.027 0.000 1.068 44 V HN 0.475 nan 8.190 nan 0.000 0.441 45 V N 2.722 122.606 119.914 -0.050 0.000 2.378 45 V HA 0.569 4.687 4.120 -0.003 0.000 0.288 45 V C -0.392 175.604 176.094 -0.163 0.000 1.016 45 V CA -0.175 62.084 62.300 -0.067 0.000 0.840 45 V CB 1.140 32.957 31.823 -0.011 0.000 0.994 45 V HN 0.742 nan 8.190 nan 0.000 0.431 46 I N 4.050 124.494 120.570 -0.210 0.000 2.410 46 I HA 0.448 4.617 4.170 -0.003 0.000 0.286 46 I C -0.275 175.773 176.117 -0.114 0.000 1.009 46 I CA -0.522 60.607 61.300 -0.284 0.000 1.111 46 I CB 1.683 39.405 38.000 -0.463 0.000 1.262 46 I HN 0.581 nan 8.210 nan 0.000 0.443 47 D N 5.434 125.802 120.400 -0.054 0.000 2.689 47 D HA -0.192 4.446 4.640 -0.003 0.000 0.237 47 D C 1.183 177.476 176.300 -0.011 0.000 1.148 47 D CA 1.536 55.527 54.000 -0.016 0.000 0.656 47 D CB -0.962 39.829 40.800 -0.015 0.000 1.050 47 D HN 1.151 nan 8.370 nan 0.000 0.426 48 G N -0.072 108.722 108.800 -0.010 0.000 2.189 48 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.267 48 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.267 48 G C 0.150 175.047 174.900 -0.005 0.000 0.975 48 G CA 0.721 45.819 45.100 -0.003 0.000 0.644 48 G HN 0.569 nan 8.290 nan 0.000 0.537 49 E N 1.072 121.264 120.200 -0.012 0.000 2.113 49 E HA 0.475 4.823 4.350 -0.003 0.000 0.273 49 E C -0.147 176.450 176.600 -0.005 0.000 0.924 49 E CA -0.324 56.077 56.400 0.000 0.000 0.764 49 E CB 0.642 30.352 29.700 0.017 0.000 1.104 49 E HN 0.135 nan 8.360 nan 0.000 0.406 50 T N 3.357 117.911 114.554 -0.001 0.000 2.884 50 T HA 0.303 4.652 4.350 -0.003 0.000 0.298 50 T C -0.124 174.581 174.700 0.008 0.000 0.998 50 T CA -0.380 61.718 62.100 -0.004 0.000 1.124 50 T CB 0.006 68.871 68.868 -0.005 0.000 0.931 50 T HN 0.637 nan 8.240 nan 0.000 0.531 51 C N 2.747 122.056 119.300 0.015 0.000 3.332 51 C HA 0.848 5.306 4.460 -0.003 0.000 0.329 51 C C -1.359 173.642 174.990 0.020 0.000 1.434 51 C CA -1.319 57.716 59.018 0.028 0.000 1.314 51 C CB 0.397 28.244 27.740 0.178 0.000 1.664 51 C HN 0.744 nan 8.230 nan 0.000 0.457 52 L N 1.512 122.731 121.223 -0.006 0.000 2.305 52 L HA 0.772 5.111 4.340 -0.003 0.000 0.284 52 L C -1.049 175.849 176.870 0.047 0.000 1.013 52 L CA -0.513 54.327 54.840 0.000 0.000 0.819 52 L CB 1.100 43.138 42.059 -0.034 0.000 1.227 52 L HN 0.725 nan 8.230 nan 0.000 0.417 53 L N 4.900 126.160 121.223 0.062 0.000 2.275 53 L HA 0.456 4.795 4.340 -0.003 0.000 0.288 53 L C -0.329 176.576 176.870 0.059 0.000 1.046 53 L CA 0.012 54.905 54.840 0.089 0.000 0.805 53 L CB 1.093 43.189 42.059 0.061 0.000 1.193 53 L HN 0.541 nan 8.230 nan 0.000 0.426 54 D N 4.612 125.062 120.400 0.083 0.000 2.414 54 D HA 0.377 5.016 4.640 -0.003 0.000 0.232 54 D C -0.793 175.562 176.300 0.092 0.000 1.070 54 D CA -0.261 53.804 54.000 0.109 0.000 0.839 54 D CB 0.836 41.697 40.800 0.101 0.000 1.079 54 D HN 0.308 nan 8.370 nan 0.000 0.521 55 I N 3.792 124.423 120.570 0.102 0.000 2.339 55 I HA 0.236 4.405 4.170 -0.003 0.000 0.290 55 I C -0.353 175.785 176.117 0.036 0.000 0.994 55 I CA -1.091 60.251 61.300 0.070 0.000 1.191 55 I CB 1.905 39.925 38.000 0.034 0.000 1.343 55 I HN 0.238 nan 8.210 nan 0.000 0.458 56 L N 6.805 128.024 121.223 -0.007 0.000 2.262 56 L HA 0.458 4.797 4.340 -0.003 0.000 0.288 56 L C -0.806 176.025 176.870 -0.065 0.000 1.035 56 L CA 0.104 54.896 54.840 -0.080 0.000 0.820 56 L CB 0.935 42.933 42.059 -0.101 0.000 1.204 56 L HN 0.540 nan 8.230 nan 0.000 0.424 57 D N 2.070 122.423 120.400 -0.079 0.000 2.425 57 D HA 0.368 5.006 4.640 -0.003 0.000 0.240 57 D C 0.056 176.274 176.300 -0.138 0.000 1.080 57 D CA -0.255 53.710 54.000 -0.059 0.000 0.836 57 D CB 1.475 42.278 40.800 0.006 0.000 1.125 57 D HN 0.566 nan 8.370 nan 0.000 0.525 58 T N 1.009 115.460 114.554 -0.171 0.000 3.258 58 T HA 0.419 4.767 4.350 -0.003 0.000 0.263 58 T C 1.030 175.692 174.700 -0.063 0.000 0.983 58 T CA -0.627 61.343 62.100 -0.217 0.000 0.907 58 T CB 0.031 68.662 68.868 -0.396 0.000 1.096 58 T HN 0.397 nan 8.240 nan 0.000 0.556 59 G N -0.015 108.768 108.800 -0.027 0.000 2.353 59 G HA2 0.400 4.358 3.960 -0.003 0.000 0.239 59 G HA3 0.400 4.358 3.960 -0.003 0.000 0.239 59 G C 1.133 176.053 174.900 0.033 0.000 1.295 59 G CA 0.060 45.168 45.100 0.014 0.000 0.884 59 G HN 1.097 nan 8.290 nan 0.000 0.537 60 G N 1.266 110.102 108.800 0.060 0.000 2.254 60 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.225 60 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.225 60 G C 0.921 175.900 174.900 0.131 0.000 1.003 60 G CA 0.564 45.712 45.100 0.080 0.000 0.622 60 G HN 0.734 nan 8.290 nan 0.000 0.507 61 Q N 0.012 119.903 119.800 0.152 0.000 2.188 61 Q HA 0.324 4.662 4.340 -0.003 0.000 0.212 61 Q C 1.559 177.740 176.000 0.302 0.000 0.846 61 Q CA 0.163 56.141 55.803 0.292 0.000 0.989 61 Q CB 0.385 29.266 28.738 0.239 0.000 1.114 61 Q HN 0.564 nan 8.270 nan 0.000 0.488 62 E N 1.177 121.493 120.200 0.193 0.000 2.171 62 E HA -0.208 4.140 4.350 -0.003 0.000 0.197 62 E C 1.401 178.098 176.600 0.162 0.000 0.997 62 E CA 1.007 57.515 56.400 0.181 0.000 0.810 62 E CB 0.136 29.921 29.700 0.143 0.000 0.738 62 E HN 0.265 nan 8.360 nan 0.000 0.467 63 E N -0.282 119.982 120.200 0.107 0.000 2.338 63 E HA -0.126 4.223 4.350 -0.003 0.000 0.197 63 E C 0.148 176.730 176.600 -0.029 0.000 1.007 63 E CA 0.545 56.945 56.400 -0.000 0.000 0.849 63 E CB -0.145 29.494 29.700 -0.102 0.000 0.774 63 E HN 0.459 nan 8.360 nan 0.000 0.506 64 Y N 1.909 122.259 120.300 0.082 0.000 2.851 64 Y HA -0.017 4.531 4.550 -0.003 0.000 0.369 64 Y C 1.730 177.676 175.900 0.077 0.000 1.226 64 Y CA -0.061 58.084 58.100 0.074 0.000 1.949 64 Y CB -0.462 38.057 38.460 0.099 0.000 2.059 64 Y HN -0.018 nan 8.280 nan 0.000 0.420 65 S N -0.614 115.177 115.700 0.152 0.000 2.442 65 S HA -0.224 4.244 4.470 -0.003 0.000 0.236 65 S C 2.063 176.716 174.600 0.090 0.000 1.007 65 S CA 0.823 59.092 58.200 0.115 0.000 0.965 65 S CB -0.112 63.123 63.200 0.057 0.000 0.773 65 S HN 0.543 nan 8.310 nan 0.000 0.504 66 A N 0.941 123.811 122.820 0.083 0.000 2.208 66 A HA 0.416 4.734 4.320 -0.003 0.000 0.209 66 A C 1.993 179.590 177.584 0.022 0.000 1.161 66 A CA 0.410 52.474 52.037 0.044 0.000 0.782 66 A CB -0.556 18.466 19.000 0.036 0.000 0.816 66 A HN 0.586 nan 8.150 nan 0.000 0.477 67 M N -1.716 117.906 119.600 0.037 0.000 2.495 67 M HA 0.121 4.599 4.480 -0.003 0.000 0.237 67 M C 1.919 178.173 176.300 -0.076 0.000 1.131 67 M CA 0.194 55.430 55.300 -0.107 0.000 1.032 67 M CB 0.060 32.533 32.600 -0.212 0.000 1.513 67 M HN 0.374 nan 8.290 nan 0.000 0.488 68 R N 1.345 121.896 120.500 0.085 0.000 2.083 68 R HA -0.166 4.173 4.340 -0.003 0.000 0.237 68 R C 1.426 177.797 176.300 0.119 0.000 1.137 68 R CA 2.077 58.278 56.100 0.169 0.000 0.951 68 R CB -0.116 30.278 30.300 0.157 0.000 0.851 68 R HN 0.215 nan 8.270 nan 0.000 0.434 69 D N -0.136 120.291 120.400 0.046 0.000 2.104 69 D HA -0.233 4.405 4.640 -0.003 0.000 0.194 69 D C 1.761 178.080 176.300 0.033 0.000 0.994 69 D CA 1.327 55.344 54.000 0.029 0.000 0.830 69 D CB -0.303 40.496 40.800 -0.002 0.000 0.959 69 D HN 0.385 nan 8.370 nan 0.000 0.452 70 Q N -0.845 118.937 119.800 -0.030 0.000 2.050 70 Q HA -0.204 4.134 4.340 -0.003 0.000 0.202 70 Q C 2.034 178.047 176.000 0.023 0.000 0.980 70 Q CA 1.198 56.964 55.803 -0.061 0.000 0.840 70 Q CB -0.131 28.495 28.738 -0.186 0.000 0.898 70 Q HN 0.310 nan 8.270 nan 0.000 0.424 71 Y N 0.151 120.480 120.300 0.047 0.000 2.165 71 Y HA -0.203 4.345 4.550 -0.003 0.000 0.286 71 Y C 2.256 178.226 175.900 0.116 0.000 1.155 71 Y CA 1.314 59.449 58.100 0.058 0.000 1.164 71 Y CB -0.402 38.093 38.460 0.058 0.000 0.978 71 Y HN 0.188 nan 8.280 nan 0.000 0.513 72 M N -0.949 118.845 119.600 0.323 0.000 2.229 72 M HA -0.189 4.289 4.480 -0.003 0.000 0.264 72 M C 2.270 178.791 176.300 0.368 0.000 1.063 72 M CA 1.391 56.925 55.300 0.390 0.000 1.114 72 M CB -0.281 32.450 32.600 0.219 0.000 1.387 72 M HN 0.050 nan 8.290 nan 0.000 0.420 73 R N 0.362 120.987 120.500 0.209 0.000 2.193 73 R HA -0.124 4.214 4.340 -0.003 0.000 0.229 73 R C 2.030 178.422 176.300 0.153 0.000 1.110 73 R CA 1.787 57.985 56.100 0.164 0.000 0.988 73 R CB -0.243 30.109 30.300 0.085 0.000 0.871 73 R HN 0.490 nan 8.270 nan 0.000 0.458 74 T N -2.912 111.727 114.554 0.141 0.000 3.035 74 T HA 0.062 4.411 4.350 -0.003 0.000 0.268 74 T C 0.895 175.613 174.700 0.030 0.000 1.109 74 T CA 0.539 62.688 62.100 0.080 0.000 1.119 74 T CB 0.089 69.002 68.868 0.074 0.000 0.900 74 T HN 0.240 nan 8.240 nan 0.000 0.503 75 G N -0.018 108.789 108.800 0.013 0.000 2.451 75 G HA2 0.499 4.458 3.960 -0.003 0.000 0.303 75 G HA3 0.499 4.458 3.960 -0.003 0.000 0.303 75 G C 0.100 174.867 174.900 -0.221 0.000 1.166 75 G CA -0.668 44.278 45.100 -0.256 0.000 0.884 75 G HN 0.373 nan 8.290 nan 0.000 0.514 76 E N -0.002 120.056 120.200 -0.237 0.000 2.307 76 E HA 0.205 4.553 4.350 -0.003 0.000 0.195 76 E C 1.126 177.648 176.600 -0.130 0.000 0.975 76 E CA 0.326 56.671 56.400 -0.093 0.000 0.878 76 E CB 0.818 30.517 29.700 -0.003 0.000 0.845 76 E HN 0.516 nan 8.360 nan 0.000 0.488 77 G N 0.356 108.940 108.800 -0.359 0.000 2.659 77 G HA2 0.559 4.518 3.960 -0.003 0.000 0.296 77 G HA3 0.559 4.518 3.960 -0.003 0.000 0.296 77 G C -1.511 173.050 174.900 -0.565 0.000 1.369 77 G CA -0.653 44.308 45.100 -0.232 0.000 0.937 77 G HN -0.053 nan 8.290 nan 0.000 0.485 78 F N -0.061 119.901 119.950 0.020 0.000 2.556 78 F HA 0.562 5.088 4.527 -0.002 0.000 0.314 78 F C -0.464 175.322 175.800 -0.024 0.000 1.106 78 F CA -0.975 57.029 58.000 0.007 0.000 0.911 78 F CB 2.484 41.491 39.000 0.012 0.000 1.190 78 F HN 0.204 nan 8.300 nan 0.000 0.448 79 L N 3.170 124.444 121.223 0.084 0.000 2.265 79 L HA 0.469 4.808 4.340 -0.003 0.000 0.289 79 L C -0.908 175.977 176.870 0.024 0.000 1.033 79 L CA -0.396 54.427 54.840 -0.029 0.000 0.814 79 L CB 0.892 42.822 42.059 -0.215 0.000 1.203 79 L HN 0.704 nan 8.230 nan 0.000 0.423 80 C N 4.698 124.032 119.300 0.057 0.000 2.223 80 C HA 0.592 5.050 4.460 -0.003 0.000 0.324 80 C C 0.217 175.268 174.990 0.101 0.000 1.196 80 C CA -1.028 58.026 59.018 0.059 0.000 1.628 80 C CB 0.176 27.985 27.740 0.116 0.000 2.229 80 C HN 0.484 nan 8.230 nan 0.000 0.486 81 V N 5.049 124.979 119.914 0.025 0.000 2.472 81 V HA 0.696 4.814 4.120 -0.003 0.000 0.290 81 V C -0.181 176.005 176.094 0.154 0.000 1.037 81 V CA -0.388 61.933 62.300 0.035 0.000 0.908 81 V CB 1.020 32.809 31.823 -0.058 0.000 0.985 81 V HN 0.765 nan 8.190 nan 0.000 0.454 82 F N 1.764 121.774 119.950 0.099 0.000 2.629 82 F HA 0.979 5.505 4.527 -0.001 0.000 0.316 82 F C -0.151 175.718 175.800 0.114 0.000 1.081 82 F CA -1.418 56.666 58.000 0.140 0.000 0.954 82 F CB 1.591 40.752 39.000 0.268 0.000 1.337 82 F HN 0.588 nan 8.300 nan 0.000 0.474 83 A N 2.085 125.027 122.820 0.203 0.000 2.292 83 A HA 0.560 4.879 4.320 -0.003 0.000 0.319 83 A C 0.863 178.553 177.584 0.176 0.000 1.206 83 A CA -0.636 51.431 52.037 0.049 0.000 0.835 83 A CB 0.209 19.256 19.000 0.079 0.000 1.164 83 A HN 1.112 nan 8.150 nan 0.000 0.505 84 I N 0.313 120.895 120.570 0.020 0.000 2.756 84 I HA -0.119 4.050 4.170 -0.003 0.000 0.262 84 I C 1.029 177.207 176.117 0.102 0.000 1.225 84 I CA 1.590 62.964 61.300 0.123 0.000 1.472 84 I CB -0.400 37.621 38.000 0.034 0.000 1.094 84 I HN 0.596 nan 8.210 nan 0.000 0.454 85 N N 0.491 119.239 118.700 0.079 0.000 2.251 85 N HA 0.038 4.776 4.740 -0.003 0.000 0.217 85 N C -0.249 175.310 175.510 0.082 0.000 1.124 85 N CA -0.182 52.904 53.050 0.061 0.000 0.843 85 N CB -0.320 38.189 38.487 0.037 0.000 1.024 85 N HN 0.386 nan 8.380 nan 0.000 0.501 86 N N 0.295 119.074 118.700 0.133 0.000 2.617 86 N HA 0.136 4.875 4.740 -0.003 0.000 0.263 86 N C -0.301 175.321 175.510 0.185 0.000 1.074 86 N CA 0.010 53.146 53.050 0.142 0.000 0.841 86 N CB 1.184 39.759 38.487 0.146 0.000 1.221 86 N HN -0.080 nan 8.380 nan 0.000 0.529 87 T N 1.572 116.206 114.554 0.133 0.000 2.759 87 T HA -0.113 4.236 4.350 -0.003 0.000 0.269 87 T C 1.792 176.600 174.700 0.180 0.000 1.042 87 T CA 0.977 63.165 62.100 0.146 0.000 1.140 87 T CB 0.191 69.114 68.868 0.091 0.000 0.864 87 T HN 0.352 nan 8.240 nan 0.000 0.455 88 K N 1.503 121.987 120.400 0.139 0.000 2.026 88 K HA -0.093 4.225 4.320 -0.003 0.000 0.208 88 K C 2.730 179.425 176.600 0.160 0.000 1.048 88 K CA 1.762 58.123 56.287 0.123 0.000 0.929 88 K CB -0.667 31.892 32.500 0.098 0.000 0.713 88 K HN 0.516 nan 8.250 nan 0.000 0.439 89 S N 0.018 115.842 115.700 0.207 0.000 2.400 89 S HA -0.157 4.311 4.470 -0.003 0.000 0.232 89 S C 2.009 176.789 174.600 0.300 0.000 1.025 89 S CA 0.938 59.297 58.200 0.264 0.000 0.993 89 S CB -0.594 62.778 63.200 0.287 0.000 0.808 89 S HN 0.325 nan 8.310 nan 0.000 0.478 90 F N 2.661 122.640 119.950 0.048 0.000 2.163 90 F HA 0.143 4.668 4.527 -0.003 0.000 0.297 90 F C 2.209 177.931 175.800 -0.130 0.000 1.094 90 F CA 1.412 59.253 58.000 -0.265 0.000 1.290 90 F CB -0.476 38.251 39.000 -0.455 0.000 1.017 90 F HN 0.233 nan 8.300 nan 0.000 0.483 91 E N -0.332 119.836 120.200 -0.055 0.000 2.268 91 E HA -0.175 4.173 4.350 -0.003 0.000 0.195 91 E C 1.461 178.033 176.600 -0.047 0.000 0.995 91 E CA 1.029 57.358 56.400 -0.118 0.000 0.836 91 E CB -0.183 29.512 29.700 -0.007 0.000 0.763 91 E HN 0.428 nan 8.360 nan 0.000 0.491 92 D N 0.666 121.094 120.400 0.047 0.000 2.269 92 D HA -0.085 4.553 4.640 -0.003 0.000 0.208 92 D C 1.828 178.234 176.300 0.177 0.000 0.963 92 D CA 0.387 54.448 54.000 0.102 0.000 0.864 92 D CB 0.048 41.000 40.800 0.253 0.000 0.936 92 D HN 0.124 nan 8.370 nan 0.000 0.505 93 I N 1.040 121.705 120.570 0.157 0.000 2.145 93 I HA -0.308 3.861 4.170 -0.003 0.000 0.244 93 I C 2.336 178.544 176.117 0.152 0.000 1.075 93 I CA 1.384 62.804 61.300 0.201 0.000 1.332 93 I CB -1.224 36.806 38.000 0.050 0.000 1.033 93 I HN 0.147 nan 8.210 nan 0.000 0.410 94 H N 1.091 120.160 119.070 -0.001 0.000 2.319 94 H HA -0.252 4.303 4.556 -0.003 0.000 0.297 94 H C 2.195 177.476 175.328 -0.079 0.000 1.097 94 H CA 2.407 58.452 56.048 -0.005 0.000 1.285 94 H CB -0.101 29.663 29.762 0.003 0.000 1.368 94 H HN 0.199 nan 8.280 nan 0.000 0.495 95 Q N -0.732 118.941 119.800 -0.211 0.000 2.172 95 Q HA -0.088 4.250 4.340 -0.003 0.000 0.200 95 Q C 1.795 177.600 176.000 -0.325 0.000 0.964 95 Q CA 1.436 57.035 55.803 -0.339 0.000 0.855 95 Q CB -0.462 28.094 28.738 -0.303 0.000 0.918 95 Q HN 0.592 nan 8.270 nan 0.000 0.444 96 Y N -0.173 120.046 120.300 -0.135 0.000 2.181 96 Y HA -0.131 4.418 4.550 -0.002 0.000 0.288 96 Y C 2.433 178.212 175.900 -0.200 0.000 1.146 96 Y CA 1.691 59.719 58.100 -0.120 0.000 1.164 96 Y CB -0.259 38.172 38.460 -0.049 0.000 0.982 96 Y HN 0.115 nan 8.280 nan 0.000 0.515 97 R N 0.478 120.917 120.500 -0.102 0.000 2.073 97 R HA -0.161 4.177 4.340 -0.003 0.000 0.234 97 R C 1.945 178.073 176.300 -0.286 0.000 1.134 97 R CA 1.708 57.660 56.100 -0.248 0.000 0.952 97 R CB -0.046 29.992 30.300 -0.436 0.000 0.850 97 R HN 0.194 nan 8.270 nan 0.000 0.433 98 E N 0.615 120.610 120.200 -0.341 0.000 2.110 98 E HA -0.266 4.082 4.350 -0.003 0.000 0.193 98 E C 1.848 178.318 176.600 -0.216 0.000 0.988 98 E CA 1.292 57.514 56.400 -0.297 0.000 0.804 98 E CB -0.262 29.218 29.700 -0.368 0.000 0.745 98 E HN 0.543 nan 8.360 nan 0.000 0.458 99 Q N 0.285 119.963 119.800 -0.204 0.000 2.119 99 Q HA -0.076 4.262 4.340 -0.003 0.000 0.201 99 Q C 2.263 178.160 176.000 -0.171 0.000 0.972 99 Q CA 0.817 56.527 55.803 -0.156 0.000 0.847 99 Q CB -0.024 28.637 28.738 -0.129 0.000 0.903 99 Q HN 0.251 nan 8.270 nan 0.000 0.433 100 I N 0.405 120.829 120.570 -0.243 0.000 2.252 100 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 100 I C 2.207 178.151 176.117 -0.289 0.000 1.102 100 I CA 1.231 62.289 61.300 -0.403 0.000 1.385 100 I CB -0.141 37.468 38.000 -0.652 0.000 1.064 100 I HN 0.141 nan 8.210 nan 0.000 0.414 101 K N 0.303 120.572 120.400 -0.218 0.000 2.057 101 K HA -0.223 4.096 4.320 -0.003 0.000 0.207 101 K C 2.262 178.801 176.600 -0.101 0.000 1.049 101 K CA 1.357 57.560 56.287 -0.140 0.000 0.931 101 K CB -0.199 32.226 32.500 -0.126 0.000 0.714 101 K HN 0.212 nan 8.250 nan 0.000 0.440 102 R N 1.072 121.507 120.500 -0.107 0.000 2.062 102 R HA -0.123 4.216 4.340 -0.003 0.000 0.231 102 R C 2.268 178.533 176.300 -0.058 0.000 1.136 102 R CA 1.707 57.761 56.100 -0.076 0.000 0.948 102 R CB -0.275 29.978 30.300 -0.079 0.000 0.845 102 R HN 0.201 nan 8.270 nan 0.000 0.430 103 V N -0.587 119.287 119.914 -0.068 0.000 2.626 103 V HA -0.050 4.068 4.120 -0.003 0.000 0.252 103 V C 1.316 177.403 176.094 -0.013 0.000 1.067 103 V CA 1.446 63.725 62.300 -0.034 0.000 1.081 103 V CB -0.270 31.541 31.823 -0.021 0.000 0.686 103 V HN 0.165 nan 8.190 nan 0.000 0.468 104 K N 0.181 120.564 120.400 -0.028 0.000 2.393 104 K HA 0.106 4.424 4.320 -0.003 0.000 0.193 104 K C 0.794 177.397 176.600 0.006 0.000 1.026 104 K CA 0.732 57.026 56.287 0.012 0.000 1.064 104 K CB -0.639 31.877 32.500 0.027 0.000 0.833 104 K HN 0.686 nan 8.250 nan 0.000 0.521 105 D N 1.288 121.681 120.400 -0.011 0.000 2.697 105 D HA -0.170 4.468 4.640 -0.003 0.000 0.235 105 D C -1.106 175.198 176.300 0.007 0.000 1.167 105 D CA 0.794 54.791 54.000 -0.006 0.000 0.656 105 D CB -0.945 39.856 40.800 0.001 0.000 1.025 105 D HN 0.158 nan 8.370 nan 0.000 0.419 106 S N -0.023 115.680 115.700 0.004 0.000 2.535 106 S HA 0.446 4.914 4.470 -0.003 0.000 0.272 106 S C -0.132 174.479 174.600 0.017 0.000 1.149 106 S CA -0.396 57.821 58.200 0.027 0.000 0.888 106 S CB 1.684 64.917 63.200 0.056 0.000 1.110 106 S HN 0.004 nan 8.310 nan 0.000 0.463 107 D N 1.391 121.808 120.400 0.028 0.000 2.339 107 D HA 0.218 4.856 4.640 -0.003 0.000 0.217 107 D C -0.526 175.797 176.300 0.039 0.000 1.050 107 D CA 0.346 54.356 54.000 0.017 0.000 0.856 107 D CB 0.328 41.138 40.800 0.016 0.000 0.922 107 D HN 0.488 nan 8.370 nan 0.000 0.518 108 D N 0.392 120.843 120.400 0.085 0.000 2.502 108 D HA 0.131 4.769 4.640 -0.003 0.000 0.301 108 D C -1.199 175.241 176.300 0.234 0.000 1.202 108 D CA -0.369 53.713 54.000 0.135 0.000 0.878 108 D CB 0.516 41.385 40.800 0.115 0.000 1.062 108 D HN -0.248 nan 8.370 nan 0.000 0.499 109 V N 2.968 122.968 119.914 0.144 0.000 2.439 109 V HA 0.461 4.579 4.120 -0.003 0.000 0.282 109 V C -1.886 174.325 176.094 0.195 0.000 1.039 109 V CA -1.777 60.616 62.300 0.155 0.000 0.913 109 V CB 1.525 33.398 31.823 0.083 0.000 0.983 109 V HN 0.359 nan 8.190 nan 0.000 0.460 110 P HA 0.288 nan 4.420 nan 0.000 0.266 110 P C -0.515 176.910 177.300 0.208 0.000 1.215 110 P CA 0.234 63.448 63.100 0.190 0.000 0.763 110 P CB 0.186 31.965 31.700 0.132 0.000 0.806 111 M N 0.954 120.652 119.600 0.163 0.000 2.603 111 M HA 0.682 5.160 4.480 -0.003 0.000 0.275 111 M C -1.864 174.509 176.300 0.123 0.000 1.226 111 M CA -1.075 54.323 55.300 0.164 0.000 0.870 111 M CB 1.942 34.647 32.600 0.176 0.000 1.716 111 M HN -0.150 nan 8.290 nan 0.000 0.482 112 V N 2.101 122.078 119.914 0.105 0.000 2.709 112 V HA 0.559 4.677 4.120 -0.003 0.000 0.308 112 V C -1.143 175.030 176.094 0.132 0.000 1.062 112 V CA -0.746 61.611 62.300 0.094 0.000 0.901 112 V CB 2.081 33.912 31.823 0.014 0.000 1.003 112 V HN 0.812 nan 8.190 nan 0.000 0.425 113 L N 6.031 127.390 121.223 0.227 0.000 2.290 113 L HA 0.662 5.000 4.340 -0.003 0.000 0.284 113 L C -0.505 176.553 176.870 0.314 0.000 1.078 113 L CA 0.386 55.441 54.840 0.358 0.000 0.815 113 L CB 1.353 43.725 42.059 0.522 0.000 1.162 113 L HN 0.458 nan 8.230 nan 0.000 0.435 114 V N 4.744 124.789 119.914 0.218 0.000 2.444 114 V HA 0.664 4.783 4.120 -0.003 0.000 0.294 114 V C 0.440 176.405 176.094 -0.215 0.000 1.022 114 V CA -0.453 61.819 62.300 -0.047 0.000 0.850 114 V CB 1.435 33.165 31.823 -0.155 0.000 0.992 114 V HN 0.910 nan 8.190 nan 0.000 0.426 115 G N 2.620 111.191 108.800 -0.381 0.000 2.347 115 G HA2 0.503 4.461 3.960 -0.003 0.000 0.314 115 G HA3 0.503 4.461 3.960 -0.003 0.000 0.314 115 G C -0.682 173.913 174.900 -0.508 0.000 1.126 115 G CA -0.437 44.128 45.100 -0.892 0.000 0.929 115 G HN 0.635 nan 8.290 nan 0.000 0.441 116 N N 1.119 119.538 118.700 -0.469 0.000 2.362 116 N HA 0.310 5.048 4.740 -0.003 0.000 0.298 116 N C -0.439 174.970 175.510 -0.167 0.000 1.048 116 N CA -0.715 52.186 53.050 -0.247 0.000 0.858 116 N CB 1.646 40.023 38.487 -0.183 0.000 1.218 116 N HN 0.353 nan 8.380 nan 0.000 0.488 117 K N 3.515 123.847 120.400 -0.113 0.000 2.264 117 K HA 0.279 4.597 4.320 -0.003 0.000 0.277 117 K C -0.089 176.481 176.600 -0.050 0.000 1.067 117 K CA -0.568 55.679 56.287 -0.067 0.000 0.900 117 K CB 0.058 32.525 32.500 -0.055 0.000 1.124 117 K HN 0.715 nan 8.250 nan 0.000 0.469 118 C N 3.119 122.399 119.300 -0.033 0.000 2.504 118 C HA 0.074 4.533 4.460 -0.003 0.000 0.279 118 C C 0.699 175.681 174.990 -0.013 0.000 1.358 118 C CA 0.086 59.092 59.018 -0.021 0.000 1.747 118 C CB -1.068 26.667 27.740 -0.008 0.000 2.037 118 C HN 0.988 nan 8.230 nan 0.000 0.503 119 D N -1.122 119.272 120.400 -0.009 0.000 3.057 119 D HA 0.281 4.919 4.640 -0.003 0.000 0.328 119 D C -0.006 176.291 176.300 -0.005 0.000 1.317 119 D CA -0.717 53.281 54.000 -0.005 0.000 0.973 119 D CB 0.156 40.957 40.800 0.002 0.000 1.424 119 D HN -0.088 nan 8.370 nan 0.000 0.569 120 L N -0.120 121.102 121.223 -0.002 0.000 2.653 120 L HA 0.509 4.847 4.340 -0.003 0.000 0.231 120 L C 0.795 177.666 176.870 0.002 0.000 1.153 120 L CA -0.361 54.478 54.840 -0.001 0.000 0.933 120 L CB -0.427 41.632 42.059 -0.001 0.000 1.175 120 L HN 0.450 nan 8.230 nan 0.000 0.473 121 A N 0.906 123.729 122.820 0.005 0.000 2.406 121 A HA 0.531 4.849 4.320 -0.003 0.000 0.243 121 A C 0.791 178.379 177.584 0.008 0.000 1.082 121 A CA 0.057 52.099 52.037 0.008 0.000 0.786 121 A CB 0.273 19.281 19.000 0.013 0.000 1.029 121 A HN 0.291 nan 8.150 nan 0.000 0.495 122 A N 1.168 123.993 122.820 0.009 0.000 2.546 122 A HA 0.382 4.700 4.320 -0.003 0.000 0.243 122 A C 0.897 178.487 177.584 0.010 0.000 1.063 122 A CA 0.030 52.071 52.037 0.007 0.000 0.757 122 A CB -0.146 18.858 19.000 0.006 0.000 0.991 122 A HN 0.946 nan 8.150 nan 0.000 0.503 123 R N 1.734 122.238 120.500 0.006 0.000 2.537 123 R HA 0.186 4.525 4.340 -0.003 0.000 0.280 123 R C 0.784 177.086 176.300 0.003 0.000 1.058 123 R CA 0.879 56.984 56.100 0.008 0.000 1.057 123 R CB 0.344 30.646 30.300 0.004 0.000 0.973 123 R HN 0.834 nan 8.270 nan 0.000 0.438 124 T N -0.381 114.175 114.554 0.004 0.000 2.975 124 T HA 0.171 4.519 4.350 -0.003 0.000 0.257 124 T C 0.136 174.801 174.700 -0.058 0.000 1.003 124 T CA -0.257 61.837 62.100 -0.012 0.000 0.932 124 T CB 0.538 69.411 68.868 0.009 0.000 1.087 124 T HN 0.223 nan 8.240 nan 0.000 0.512 125 V N 3.041 122.908 119.914 -0.078 0.000 2.357 125 V HA 0.470 4.588 4.120 -0.003 0.000 0.284 125 V C -0.448 175.559 176.094 -0.145 0.000 1.018 125 V CA -1.024 61.137 62.300 -0.231 0.000 0.841 125 V CB 1.537 33.116 31.823 -0.406 0.000 0.991 125 V HN 0.300 nan 8.190 nan 0.000 0.437 126 E N 2.009 122.115 120.200 -0.157 0.000 2.349 126 E HA 0.171 4.520 4.350 -0.003 0.000 0.265 126 E C 1.414 177.961 176.600 -0.089 0.000 1.064 126 E CA 0.160 56.509 56.400 -0.085 0.000 0.886 126 E CB 1.529 31.188 29.700 -0.069 0.000 1.036 126 E HN 0.656 nan 8.360 nan 0.000 0.413 127 S N 2.471 118.166 115.700 -0.008 0.000 2.380 127 S HA -0.286 4.183 4.470 -0.003 0.000 0.229 127 S C 1.812 176.379 174.600 -0.055 0.000 1.043 127 S CA 1.907 60.131 58.200 0.041 0.000 1.038 127 S CB 0.043 63.302 63.200 0.097 0.000 0.872 127 S HN 0.415 nan 8.310 nan 0.000 0.456 128 R N 0.995 121.463 120.500 -0.053 0.000 2.096 128 R HA 0.052 4.391 4.340 -0.003 0.000 0.235 128 R C 2.521 178.759 176.300 -0.104 0.000 1.127 128 R CA 2.014 58.077 56.100 -0.063 0.000 0.968 128 R CB -0.880 29.396 30.300 -0.040 0.000 0.861 128 R HN 0.677 nan 8.270 nan 0.000 0.440 129 Q N -0.838 118.880 119.800 -0.136 0.000 2.084 129 Q HA -0.068 4.271 4.340 -0.003 0.000 0.202 129 Q C 2.066 177.993 176.000 -0.121 0.000 0.978 129 Q CA 1.777 57.502 55.803 -0.130 0.000 0.844 129 Q CB -0.208 28.401 28.738 -0.216 0.000 0.898 129 Q HN 0.443 nan 8.270 nan 0.000 0.426 130 A N 0.727 123.366 122.820 -0.300 0.000 1.898 130 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 130 A C 2.070 179.377 177.584 -0.460 0.000 1.181 130 A CA 0.992 52.791 52.037 -0.397 0.000 0.620 130 A CB -0.278 18.244 19.000 -0.797 0.000 0.819 130 A HN 0.221 nan 8.150 nan 0.000 0.442 131 Q N 0.182 119.755 119.800 -0.378 0.000 2.084 131 Q HA -0.184 4.154 4.340 -0.003 0.000 0.202 131 Q C 1.458 177.401 176.000 -0.096 0.000 0.978 131 Q CA 1.700 57.411 55.803 -0.154 0.000 0.844 131 Q CB -0.471 28.251 28.738 -0.028 0.000 0.898 131 Q HN 0.622 nan 8.270 nan 0.000 0.426 132 D N 0.575 120.915 120.400 -0.100 0.000 2.144 132 D HA -0.129 4.509 4.640 -0.003 0.000 0.199 132 D C 2.031 178.240 176.300 -0.151 0.000 0.984 132 D CA 0.517 54.461 54.000 -0.094 0.000 0.834 132 D CB -0.175 40.577 40.800 -0.080 0.000 0.955 132 D HN 0.103 nan 8.370 nan 0.000 0.465 133 L N 0.990 122.110 121.223 -0.171 0.000 2.017 133 L HA -0.073 4.266 4.340 -0.003 0.000 0.208 133 L C 2.168 178.800 176.870 -0.397 0.000 1.073 133 L CA 1.824 56.456 54.840 -0.347 0.000 0.745 133 L CB -0.742 41.150 42.059 -0.278 0.000 0.894 133 L HN -0.027 nan 8.230 nan 0.000 0.432 134 A N -0.403 122.337 122.820 -0.134 0.000 1.908 134 A HA -0.275 4.043 4.320 -0.003 0.000 0.218 134 A C 2.537 180.137 177.584 0.025 0.000 1.181 134 A CA 1.948 54.010 52.037 0.042 0.000 0.627 134 A CB -0.698 18.398 19.000 0.160 0.000 0.818 134 A HN 0.528 nan 8.150 nan 0.000 0.445 135 R N 0.321 120.807 120.500 -0.024 0.000 2.081 135 R HA -0.135 4.204 4.340 -0.003 0.000 0.235 135 R C 2.434 178.719 176.300 -0.026 0.000 1.131 135 R CA 1.944 58.041 56.100 -0.004 0.000 0.960 135 R CB -0.333 29.959 30.300 -0.014 0.000 0.856 135 R HN 0.642 nan 8.270 nan 0.000 0.436 136 S N -0.651 114.975 115.700 -0.125 0.000 2.419 136 S HA -0.149 4.320 4.470 -0.003 0.000 0.233 136 S C 1.389 175.988 174.600 -0.002 0.000 1.016 136 S CA 0.801 58.924 58.200 -0.129 0.000 0.974 136 S CB -0.305 62.736 63.200 -0.265 0.000 0.786 136 S HN 0.428 nan 8.310 nan 0.000 0.492 137 Y N 1.648 121.962 120.300 0.024 0.000 2.500 137 Y HA 0.412 4.960 4.550 -0.003 0.000 0.270 137 Y C 2.027 177.952 175.900 0.042 0.000 1.134 137 Y CA -0.871 57.251 58.100 0.037 0.000 1.293 137 Y CB -0.701 37.788 38.460 0.049 0.000 1.063 137 Y HN 0.418 nan 8.280 nan 0.000 0.534 138 G N 1.384 110.293 108.800 0.181 0.000 2.182 138 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.248 138 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.248 138 G C 0.113 175.093 174.900 0.133 0.000 1.042 138 G CA 0.426 45.601 45.100 0.124 0.000 0.775 138 G HN 0.476 nan 8.290 nan 0.000 0.501 139 I N -3.453 117.217 120.570 0.166 0.000 3.042 139 I HA 0.863 5.031 4.170 -0.003 0.000 0.310 139 I C -2.607 173.607 176.117 0.162 0.000 1.117 139 I CA -3.341 58.055 61.300 0.160 0.000 1.003 139 I CB 1.940 40.054 38.000 0.190 0.000 1.228 139 I HN -0.118 nan 8.210 nan 0.000 0.443 140 P HA 0.218 nan 4.420 nan 0.000 0.276 140 P C -1.758 175.678 177.300 0.227 0.000 1.244 140 P CA 0.119 63.308 63.100 0.149 0.000 0.801 140 P CB 0.274 32.030 31.700 0.092 0.000 1.006 141 Y N 1.836 122.182 120.300 0.078 0.000 2.376 141 Y HA 0.654 5.203 4.550 -0.002 0.000 0.340 141 Y C -1.129 174.802 175.900 0.052 0.000 0.965 141 Y CA -1.018 57.138 58.100 0.094 0.000 1.078 141 Y CB 0.937 39.465 38.460 0.114 0.000 1.193 141 Y HN 0.202 nan 8.280 nan 0.000 0.452 142 I N 5.326 125.504 120.570 -0.653 0.000 2.533 142 I HA 0.328 4.497 4.170 -0.003 0.000 0.290 142 I C -0.955 174.676 176.117 -0.810 0.000 1.056 142 I CA -0.843 60.107 61.300 -0.583 0.000 1.057 142 I CB 2.338 40.166 38.000 -0.286 0.000 1.240 142 I HN 0.581 nan 8.210 nan 0.000 0.423 143 E N 3.794 123.624 120.200 -0.618 0.000 2.179 143 E HA 0.587 4.935 4.350 -0.003 0.000 0.275 143 E C -0.908 175.534 176.600 -0.263 0.000 0.945 143 E CA -0.430 55.706 56.400 -0.440 0.000 0.792 143 E CB 1.770 31.312 29.700 -0.264 0.000 1.125 143 E HN 0.688 nan 8.360 nan 0.000 0.397 144 T N -0.446 113.975 114.554 -0.222 0.000 2.887 144 T HA 0.521 4.870 4.350 -0.003 0.000 0.292 144 T C -0.463 174.164 174.700 -0.122 0.000 1.087 144 T CA -0.892 61.112 62.100 -0.158 0.000 1.009 144 T CB 1.686 70.464 68.868 -0.151 0.000 1.203 144 T HN 0.195 nan 8.240 nan 0.000 0.518 145 S N -0.300 115.345 115.700 -0.093 0.000 2.312 145 S HA 0.548 5.016 4.470 -0.003 0.000 0.173 145 S C 1.302 175.865 174.600 -0.060 0.000 1.488 145 S CA -0.079 58.079 58.200 -0.071 0.000 1.239 145 S CB -0.342 62.822 63.200 -0.060 0.000 1.215 145 S HN 1.095 nan 8.310 nan 0.000 0.438 146 A N 3.726 126.513 122.820 -0.055 0.000 1.958 146 A HA -0.181 4.138 4.320 -0.003 0.000 0.221 146 A C 2.021 179.582 177.584 -0.038 0.000 1.178 146 A CA 2.107 54.121 52.037 -0.039 0.000 0.642 146 A CB -0.571 18.411 19.000 -0.030 0.000 0.816 146 A HN 0.759 nan 8.150 nan 0.000 0.453 147 K N -0.619 119.758 120.400 -0.037 0.000 2.152 147 K HA -0.154 4.165 4.320 -0.003 0.000 0.206 147 K C 1.553 178.133 176.600 -0.033 0.000 1.048 147 K CA 1.874 58.142 56.287 -0.032 0.000 0.933 147 K CB -0.195 32.289 32.500 -0.027 0.000 0.721 147 K HN 0.648 nan 8.250 nan 0.000 0.447 148 T N -3.129 111.400 114.554 -0.041 0.000 3.044 148 T HA 0.281 4.630 4.350 -0.003 0.000 0.260 148 T C 0.390 175.051 174.700 -0.064 0.000 1.019 148 T CA -0.340 61.733 62.100 -0.045 0.000 0.921 148 T CB 0.120 68.963 68.868 -0.040 0.000 1.053 148 T HN 0.316 nan 8.240 nan 0.000 0.533 149 R N 0.104 120.563 120.500 -0.069 0.000 3.922 149 R HA -0.152 4.186 4.340 -0.003 0.000 0.447 149 R C -0.418 175.825 176.300 -0.094 0.000 1.035 149 R CA 0.917 56.961 56.100 -0.094 0.000 1.289 149 R CB -1.933 28.270 30.300 -0.162 0.000 1.906 149 R HN 0.576 nan 8.270 nan 0.000 0.540 150 Q N 0.180 119.932 119.800 -0.080 0.000 2.311 150 Q HA 0.289 4.627 4.340 -0.003 0.000 0.272 150 Q C 1.346 177.291 176.000 -0.091 0.000 1.012 150 Q CA 0.960 56.714 55.803 -0.082 0.000 0.891 150 Q CB 0.961 29.658 28.738 -0.069 0.000 1.201 150 Q HN 0.410 nan 8.270 nan 0.000 0.391 151 G N 1.371 110.111 108.800 -0.100 0.000 2.212 151 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.266 151 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.266 151 G C 0.812 175.648 174.900 -0.107 0.000 0.978 151 G CA 0.387 45.419 45.100 -0.114 0.000 0.632 151 G HN 0.501 nan 8.290 nan 0.000 0.537 152 V N 0.495 120.362 119.914 -0.077 0.000 2.255 152 V HA -0.185 3.933 4.120 -0.003 0.000 0.247 152 V C 2.556 178.667 176.094 0.029 0.000 1.051 152 V CA 2.885 65.186 62.300 0.003 0.000 1.018 152 V CB -0.579 31.259 31.823 0.026 0.000 0.641 152 V HN 0.589 nan 8.190 nan 0.000 0.445 153 E N -0.314 119.802 120.200 -0.140 0.000 2.085 153 E HA -0.289 4.059 4.350 -0.003 0.000 0.194 153 E C 2.049 178.414 176.600 -0.391 0.000 0.994 153 E CA 1.547 57.699 56.400 -0.412 0.000 0.801 153 E CB -0.232 29.099 29.700 -0.616 0.000 0.743 153 E HN 0.595 nan 8.360 nan 0.000 0.453 154 D N 0.188 120.454 120.400 -0.224 0.000 2.123 154 D HA -0.156 4.482 4.640 -0.003 0.000 0.196 154 D C 1.826 178.089 176.300 -0.061 0.000 0.992 154 D CA 1.506 55.436 54.000 -0.117 0.000 0.833 154 D CB -0.096 40.642 40.800 -0.103 0.000 0.954 154 D HN 0.165 nan 8.370 nan 0.000 0.455 155 A N -0.683 122.076 122.820 -0.102 0.000 1.877 155 A HA -0.120 4.198 4.320 -0.003 0.000 0.216 155 A C 2.219 179.704 177.584 -0.164 0.000 1.186 155 A CA 1.232 53.162 52.037 -0.178 0.000 0.620 155 A CB -1.103 17.710 19.000 -0.311 0.000 0.822 155 A HN 0.300 nan 8.150 nan 0.000 0.443 156 F N -1.820 118.129 119.950 -0.002 0.000 2.163 156 F HA -0.086 4.439 4.527 -0.002 0.000 0.297 156 F C 2.281 178.195 175.800 0.191 0.000 1.094 156 F CA 1.205 59.252 58.000 0.078 0.000 1.290 156 F CB -0.617 38.442 39.000 0.099 0.000 1.017 156 F HN 0.229 nan 8.300 nan 0.000 0.483 157 Y N 0.345 120.720 120.300 0.125 0.000 2.224 157 Y HA -0.180 4.369 4.550 -0.003 0.000 0.289 157 Y C 2.691 178.584 175.900 -0.011 0.000 1.146 157 Y CA 1.211 59.333 58.100 0.037 0.000 1.182 157 Y CB -1.765 36.713 38.460 0.030 0.000 0.983 157 Y HN -0.001 nan 8.280 nan 0.000 0.524 158 T N 0.625 115.272 114.554 0.155 0.000 2.788 158 T HA -0.169 4.179 4.350 -0.003 0.000 0.268 158 T C 2.048 176.764 174.700 0.027 0.000 1.044 158 T CA 1.274 63.411 62.100 0.063 0.000 1.139 158 T CB -0.605 68.279 68.868 0.027 0.000 0.867 158 T HN 0.165 nan 8.240 nan 0.000 0.454 159 L N 1.273 122.508 121.223 0.019 0.000 2.056 159 L HA 0.018 4.356 4.340 -0.003 0.000 0.207 159 L C 2.410 179.244 176.870 -0.061 0.000 1.078 159 L CA 1.441 56.276 54.840 -0.008 0.000 0.749 159 L CB -0.793 41.256 42.059 -0.018 0.000 0.901 159 L HN 0.062 nan 8.230 nan 0.000 0.433 160 V N 0.045 119.896 119.914 -0.105 0.000 2.407 160 V HA -0.284 3.835 4.120 -0.003 0.000 0.248 160 V C 2.743 178.666 176.094 -0.284 0.000 1.055 160 V CA 2.002 64.095 62.300 -0.344 0.000 1.049 160 V CB -0.666 30.903 31.823 -0.424 0.000 0.662 160 V HN 0.467 nan 8.190 nan 0.000 0.455 161 R N -0.342 120.079 120.500 -0.132 0.000 2.096 161 R HA -0.141 4.198 4.340 -0.003 0.000 0.235 161 R C 2.310 178.589 176.300 -0.035 0.000 1.127 161 R CA 1.279 57.336 56.100 -0.073 0.000 0.968 161 R CB -0.286 30.003 30.300 -0.019 0.000 0.861 161 R HN 0.507 nan 8.270 nan 0.000 0.440 162 E N 0.769 120.960 120.200 -0.016 0.000 2.110 162 E HA -0.156 4.193 4.350 -0.003 0.000 0.193 162 E C 2.053 178.684 176.600 0.053 0.000 0.988 162 E CA 1.057 57.477 56.400 0.033 0.000 0.804 162 E CB -0.120 29.612 29.700 0.053 0.000 0.745 162 E HN 0.408 nan 8.360 nan 0.000 0.458 163 I N 0.544 121.107 120.570 -0.012 0.000 2.252 163 I HA -0.231 3.938 4.170 -0.003 0.000 0.245 163 I C 2.522 178.677 176.117 0.063 0.000 1.102 163 I CA 0.946 62.256 61.300 0.016 0.000 1.385 163 I CB -0.218 37.743 38.000 -0.066 0.000 1.064 163 I HN -0.020 nan 8.210 nan 0.000 0.414 164 R N 0.508 121.004 120.500 -0.006 0.000 2.120 164 R HA -0.139 4.199 4.340 -0.003 0.000 0.234 164 R C 1.688 178.033 176.300 0.074 0.000 1.123 164 R CA 1.033 57.165 56.100 0.053 0.000 0.975 164 R CB -0.162 30.142 30.300 0.008 0.000 0.866 164 R HN 0.484 nan 8.270 nan 0.000 0.446 165 Q N -0.324 119.514 119.800 0.064 0.000 2.247 165 Q HA 0.026 4.364 4.340 -0.003 0.000 0.205 165 Q C 0.129 176.178 176.000 0.080 0.000 0.896 165 Q CA -0.155 55.684 55.803 0.061 0.000 0.950 165 Q CB 0.359 29.119 28.738 0.036 0.000 1.054 165 Q HN 0.331 nan 8.270 nan 0.000 0.482 166 H N 0.000 119.091 119.070 0.035 0.000 2.539 166 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 166 H CA 0.000 56.072 56.048 0.041 0.000 1.023 166 H CB 0.000 29.793 29.762 0.051 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496