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 1h6h_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVAQQLRAES DFEQLPDDVA ISANIADIEE KRGFTSHFVF VIEVKTKGGS DATA SEQUENCE KYLIYRRYRQ FHALQSKLEE RFGPDSKSSA LACTLPTLPA KVYVGVKQEI DATA SEQUENCE AEMRIPALNA YMKSLLSLPV WVLMDEDVRI FFYQSPYDSE QVP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 3 V N 0.501 120.410 119.914 -0.008 0.000 2.407 3 V HA -0.249 3.872 4.120 0.001 0.000 0.248 3 V C 3.019 179.109 176.094 -0.006 0.000 1.055 3 V CA 2.629 64.924 62.300 -0.008 0.000 1.049 3 V CB -0.961 30.858 31.823 -0.006 0.000 0.662 3 V HN 0.743 nan 8.190 nan 0.000 0.455 4 A N -0.627 122.191 122.820 -0.003 0.000 1.908 4 A HA -0.334 3.986 4.320 0.001 0.000 0.218 4 A C 2.182 179.766 177.584 -0.001 0.000 1.181 4 A CA 2.232 54.268 52.037 -0.001 0.000 0.627 4 A CB -0.490 18.511 19.000 0.001 0.000 0.818 4 A HN 0.641 nan 8.150 nan 0.000 0.445 5 Q N -1.378 118.420 119.800 -0.004 0.000 2.050 5 Q HA -0.256 4.085 4.340 0.001 0.000 0.202 5 Q C 2.363 178.357 176.000 -0.010 0.000 0.980 5 Q CA 1.783 57.583 55.803 -0.006 0.000 0.840 5 Q CB -0.226 28.506 28.738 -0.010 0.000 0.898 5 Q HN 0.760 nan 8.270 nan 0.000 0.424 6 Q N 1.060 120.851 119.800 -0.014 0.000 2.061 6 Q HA -0.148 4.193 4.340 0.001 0.000 0.204 6 Q C 1.826 177.819 176.000 -0.011 0.000 0.984 6 Q CA 1.551 57.342 55.803 -0.020 0.000 0.846 6 Q CB -0.332 28.392 28.738 -0.023 0.000 0.902 6 Q HN 0.414 nan 8.270 nan 0.000 0.421 7 L N -0.184 121.037 121.223 -0.004 0.000 2.131 7 L HA -0.159 4.182 4.340 0.001 0.000 0.210 7 L C 2.589 179.466 176.870 0.011 0.000 1.092 7 L CA 1.391 56.233 54.840 0.004 0.000 0.759 7 L CB -0.359 41.702 42.059 0.004 0.000 0.903 7 L HN 0.185 nan 8.230 nan 0.000 0.435 8 R N 0.511 121.017 120.500 0.010 0.000 2.073 8 R HA -0.029 4.312 4.340 0.001 0.000 0.229 8 R C 2.256 178.570 176.300 0.023 0.000 1.120 8 R CA 1.433 57.544 56.100 0.018 0.000 0.967 8 R CB -0.566 29.744 30.300 0.015 0.000 0.862 8 R HN 0.262 nan 8.270 nan 0.000 0.436 9 A N 0.452 123.279 122.820 0.011 0.000 1.908 9 A HA -0.208 4.113 4.320 0.001 0.000 0.218 9 A C 2.108 179.715 177.584 0.038 0.000 1.181 9 A CA 1.794 53.837 52.037 0.009 0.000 0.627 9 A CB -0.621 18.364 19.000 -0.025 0.000 0.818 9 A HN 0.569 nan 8.150 nan 0.000 0.445 10 E N -0.542 119.675 120.200 0.029 0.000 2.072 10 E HA -0.155 4.196 4.350 0.001 0.000 0.191 10 E C 2.212 178.873 176.600 0.103 0.000 0.985 10 E CA 1.178 57.613 56.400 0.059 0.000 0.801 10 E CB -0.146 29.572 29.700 0.029 0.000 0.750 10 E HN 0.580 nan 8.360 nan 0.000 0.452 11 S N 0.313 116.052 115.700 0.066 0.000 2.368 11 S HA -0.166 4.305 4.470 0.001 0.000 0.224 11 S C 1.494 176.133 174.600 0.065 0.000 1.029 11 S CA 1.625 59.859 58.200 0.057 0.000 0.988 11 S CB -0.306 62.916 63.200 0.037 0.000 0.838 11 S HN 0.296 nan 8.310 nan 0.000 0.462 12 D N 0.383 120.827 120.400 0.072 0.000 2.117 12 D HA -0.064 4.577 4.640 0.001 0.000 0.197 12 D C 1.570 177.923 176.300 0.089 0.000 0.987 12 D CA 0.936 54.976 54.000 0.067 0.000 0.829 12 D CB -0.585 40.251 40.800 0.061 0.000 0.961 12 D HN 0.495 nan 8.370 nan 0.000 0.460 13 F N 2.105 122.040 119.950 -0.024 0.000 2.102 13 F HA -0.172 4.356 4.527 0.001 0.000 0.298 13 F C 2.209 177.998 175.800 -0.019 0.000 1.105 13 F CA 1.290 59.272 58.000 -0.030 0.000 1.239 13 F CB -0.048 38.931 39.000 -0.035 0.000 0.991 13 F HN -0.174 nan 8.300 nan 0.000 0.474 14 E N 0.539 120.775 120.200 0.060 0.000 2.171 14 E HA -0.277 4.074 4.350 0.001 0.000 0.197 14 E C 1.940 178.475 176.600 -0.109 0.000 0.997 14 E CA 1.738 58.116 56.400 -0.036 0.000 0.810 14 E CB -0.297 29.427 29.700 0.040 0.000 0.738 14 E HN 0.649 nan 8.360 nan 0.000 0.467 15 Q N -0.245 119.508 119.800 -0.079 0.000 2.378 15 Q HA 0.074 4.414 4.340 0.001 0.000 0.205 15 Q C 0.697 176.634 176.000 -0.105 0.000 0.954 15 Q CA -0.008 55.754 55.803 -0.069 0.000 0.901 15 Q CB 0.198 28.921 28.738 -0.025 0.000 0.981 15 Q HN 0.245 nan 8.270 nan 0.000 0.483 16 L N 3.229 124.341 121.223 -0.186 0.000 2.461 16 L HA 0.127 4.467 4.340 0.001 0.000 0.272 16 L C -1.862 174.898 176.870 -0.183 0.000 1.197 16 L CA -1.745 52.979 54.840 -0.194 0.000 0.836 16 L CB -0.100 41.785 42.059 -0.290 0.000 1.105 16 L HN -0.017 nan 8.230 nan 0.000 0.477 17 P HA 0.003 nan 4.420 nan 0.000 0.272 17 P C -0.368 176.882 177.300 -0.083 0.000 1.230 17 P CA -0.331 62.729 63.100 -0.066 0.000 0.788 17 P CB 0.827 32.523 31.700 -0.006 0.000 0.949 18 D N 0.760 121.128 120.400 -0.053 0.000 2.263 18 D HA -0.150 4.491 4.640 0.001 0.000 0.208 18 D C 0.987 177.294 176.300 0.011 0.000 0.971 18 D CA 1.382 55.359 54.000 -0.039 0.000 0.867 18 D CB -0.350 40.443 40.800 -0.012 0.000 0.929 18 D HN 0.552 nan 8.370 nan 0.000 0.492 19 D N -0.299 120.134 120.400 0.055 0.000 2.336 19 D HA -0.038 4.603 4.640 0.001 0.000 0.229 19 D C 0.397 176.773 176.300 0.127 0.000 1.061 19 D CA -0.161 53.922 54.000 0.138 0.000 0.875 19 D CB -0.157 40.778 40.800 0.224 0.000 0.904 19 D HN -0.112 nan 8.370 nan 0.000 0.525 20 V N 0.958 120.888 119.914 0.027 0.000 2.637 20 V HA 0.410 4.530 4.120 0.001 0.000 0.296 20 V C 0.974 177.045 176.094 -0.038 0.000 1.046 20 V CA -0.806 61.479 62.300 -0.025 0.000 1.066 20 V CB 0.686 32.462 31.823 -0.077 0.000 0.968 20 V HN 0.395 nan 8.190 nan 0.000 0.483 21 A N 5.519 128.280 122.820 -0.098 0.000 2.450 21 A HA 0.478 4.799 4.320 0.001 0.000 0.255 21 A C 0.824 178.298 177.584 -0.184 0.000 1.096 21 A CA -0.083 51.849 52.037 -0.175 0.000 0.778 21 A CB -0.052 18.721 19.000 -0.377 0.000 1.031 21 A HN 1.014 nan 8.150 nan 0.000 0.494 22 I N 0.119 120.612 120.570 -0.128 0.000 4.181 22 I HA 0.279 4.449 4.170 0.001 0.000 0.331 22 I C 0.407 176.447 176.117 -0.130 0.000 1.312 22 I CA 0.471 61.718 61.300 -0.089 0.000 1.146 22 I CB 0.166 38.174 38.000 0.013 0.000 1.074 22 I HN 0.525 nan 8.210 nan 0.000 0.402 23 S N 0.896 116.503 115.700 -0.154 0.000 2.547 23 S HA 0.854 5.325 4.470 0.001 0.000 0.270 23 S C -0.887 173.639 174.600 -0.123 0.000 1.150 23 S CA -0.171 57.952 58.200 -0.129 0.000 0.850 23 S CB 2.081 65.231 63.200 -0.083 0.000 1.118 23 S HN 0.570 nan 8.310 nan 0.000 0.461 24 A N 2.079 124.867 122.820 -0.053 0.000 2.466 24 A HA 0.760 5.081 4.320 0.001 0.000 0.284 24 A C -1.256 176.382 177.584 0.090 0.000 1.049 24 A CA -0.712 51.357 52.037 0.054 0.000 0.760 24 A CB 0.891 20.022 19.000 0.218 0.000 1.274 24 A HN 0.745 nan 8.150 nan 0.000 0.412 25 N N 1.929 120.675 118.700 0.076 0.000 2.249 25 N HA 0.432 5.173 4.740 0.001 0.000 0.296 25 N C -1.010 174.559 175.510 0.098 0.000 1.051 25 N CA -0.446 52.650 53.050 0.077 0.000 0.815 25 N CB 2.095 40.605 38.487 0.039 0.000 1.487 25 N HN 0.613 nan 8.380 nan 0.000 0.475 26 I N 1.667 122.310 120.570 0.121 0.000 2.471 26 I HA 0.053 4.224 4.170 0.001 0.000 0.286 26 I C 1.399 177.586 176.117 0.117 0.000 1.079 26 I CA 0.111 61.503 61.300 0.153 0.000 1.398 26 I CB 1.025 39.149 38.000 0.207 0.000 1.403 26 I HN 0.654 nan 8.210 nan 0.000 0.530 27 A N 4.145 127.030 122.820 0.107 0.000 2.063 27 A HA 0.155 4.476 4.320 0.001 0.000 0.211 27 A C 0.409 178.049 177.584 0.093 0.000 1.177 27 A CA 0.745 52.831 52.037 0.081 0.000 0.759 27 A CB 0.103 19.136 19.000 0.056 0.000 0.857 27 A HN 0.741 nan 8.150 nan 0.000 0.468 28 D N -2.269 118.205 120.400 0.122 0.000 2.764 28 D HA 0.392 5.032 4.640 0.001 0.000 0.293 28 D C -1.521 174.863 176.300 0.140 0.000 1.287 28 D CA -0.222 53.849 54.000 0.118 0.000 0.768 28 D CB 0.754 41.614 40.800 0.101 0.000 1.288 28 D HN 0.358 nan 8.370 nan 0.000 0.426 29 I N -1.972 118.661 120.570 0.105 0.000 2.730 29 I HA 0.719 4.890 4.170 0.001 0.000 0.298 29 I C -0.949 175.226 176.117 0.096 0.000 1.089 29 I CA -0.686 60.652 61.300 0.063 0.000 1.041 29 I CB 2.416 40.414 38.000 -0.002 0.000 1.235 29 I HN 0.136 nan 8.210 nan 0.000 0.423 30 E N 3.366 123.602 120.200 0.061 0.000 2.234 30 E HA 0.305 4.656 4.350 0.001 0.000 0.266 30 E C -1.441 175.012 176.600 -0.245 0.000 0.877 30 E CA -0.758 55.629 56.400 -0.020 0.000 0.758 30 E CB 2.939 32.633 29.700 -0.009 0.000 1.170 30 E HN 0.653 nan 8.360 nan 0.000 0.415 31 E N 2.937 122.894 120.200 -0.406 0.000 2.229 31 E HA 0.093 4.443 4.350 0.001 0.000 0.283 31 E C -0.780 175.457 176.600 -0.605 0.000 1.030 31 E CA -0.613 55.241 56.400 -0.909 0.000 0.836 31 E CB 0.583 29.808 29.700 -0.791 0.000 1.068 31 E HN 0.111 nan 8.360 nan 0.000 0.401 32 K N 4.860 124.819 120.400 -0.735 0.000 2.347 32 K HA 0.297 4.618 4.320 0.001 0.000 0.262 32 K C -0.296 176.053 176.600 -0.418 0.000 1.052 32 K CA -0.392 55.567 56.287 -0.547 0.000 0.946 32 K CB 1.056 33.088 32.500 -0.781 0.000 1.220 32 K HN 0.501 nan 8.250 nan 0.000 0.450 33 R N 0.253 120.600 120.500 -0.256 0.000 2.726 33 R HA 0.584 4.924 4.340 0.001 0.000 0.272 33 R C 0.734 177.002 176.300 -0.053 0.000 1.097 33 R CA -0.070 55.938 56.100 -0.153 0.000 1.198 33 R CB 0.518 30.758 30.300 -0.100 0.000 1.114 33 R HN 0.777 nan 8.270 nan 0.000 0.550 34 G N -0.384 108.421 108.800 0.007 0.000 2.362 34 G HA2 -0.008 3.953 3.960 0.001 0.000 0.288 34 G HA3 -0.008 3.953 3.960 0.001 0.000 0.288 34 G C 0.083 175.108 174.900 0.207 0.000 1.305 34 G CA -0.444 44.774 45.100 0.196 0.000 0.910 34 G HN 0.413 nan 8.290 nan 0.000 0.518 35 F N 0.117 120.062 119.950 -0.007 0.000 2.082 35 F HA 0.086 4.614 4.527 0.003 0.000 0.298 35 F C 1.111 176.915 175.800 0.006 0.000 1.091 35 F CA 1.448 59.447 58.000 -0.001 0.000 1.230 35 F CB -1.678 37.322 39.000 0.001 0.000 0.983 35 F HN 0.475 nan 8.300 nan 0.000 0.485 36 T N 1.318 115.507 114.554 -0.607 0.000 2.881 36 T HA 0.549 4.900 4.350 0.001 0.000 0.290 36 T C -0.330 174.143 174.700 -0.378 0.000 1.000 36 T CA -0.441 61.385 62.100 -0.456 0.000 0.978 36 T CB 1.939 70.477 68.868 -0.551 0.000 0.997 36 T HN 0.486 nan 8.240 nan 0.000 0.443 37 S N 2.437 118.029 115.700 -0.181 0.000 2.638 37 S HA 0.806 5.277 4.470 0.001 0.000 0.298 37 S C -0.663 173.901 174.600 -0.060 0.000 1.111 37 S CA -0.862 57.236 58.200 -0.170 0.000 1.027 37 S CB 1.195 64.278 63.200 -0.195 0.000 1.064 37 S HN 0.957 nan 8.310 nan 0.000 0.525 38 H N -0.777 118.169 119.070 -0.207 0.000 2.990 38 H HA 0.632 5.188 4.556 -0.000 0.000 0.343 38 H C -2.083 173.098 175.328 -0.244 0.000 1.270 38 H CA -1.000 55.003 56.048 -0.076 0.000 1.118 38 H CB 0.550 30.297 29.762 -0.024 0.000 1.861 38 H HN 0.550 nan 8.280 nan 0.000 0.544 39 F N 0.229 120.170 119.950 -0.015 0.000 2.522 39 F HA 0.496 5.025 4.527 0.004 0.000 0.324 39 F C -0.066 175.668 175.800 -0.110 0.000 1.077 39 F CA -0.829 57.069 58.000 -0.171 0.000 0.944 39 F CB 2.335 41.183 39.000 -0.254 0.000 1.175 39 F HN 0.268 nan 8.300 nan 0.000 0.468 40 V N 3.353 123.242 119.914 -0.041 0.000 2.495 40 V HA 0.382 4.502 4.120 0.001 0.000 0.298 40 V C -0.740 175.332 176.094 -0.037 0.000 1.031 40 V CA -0.986 61.356 62.300 0.069 0.000 0.871 40 V CB 1.621 33.529 31.823 0.140 0.000 0.988 40 V HN 0.442 nan 8.190 nan 0.000 0.432 41 F N 3.259 123.391 119.950 0.304 0.000 2.404 41 F HA 0.475 5.006 4.527 0.007 0.000 0.345 41 F C 0.327 176.244 175.800 0.195 0.000 1.110 41 F CA -0.588 57.567 58.000 0.258 0.000 1.130 41 F CB 1.409 40.593 39.000 0.307 0.000 1.129 41 F HN 0.146 nan 8.300 nan 0.000 0.500 42 V N 5.746 125.817 119.914 0.262 0.000 2.364 42 V HA 0.328 4.448 4.120 0.001 0.000 0.272 42 V C 0.101 176.233 176.094 0.063 0.000 1.036 42 V CA -0.508 61.821 62.300 0.049 0.000 0.880 42 V CB 0.707 32.563 31.823 0.054 0.000 0.991 42 V HN 0.524 nan 8.190 nan 0.000 0.460 43 I N 4.129 124.693 120.570 -0.010 0.000 2.406 43 I HA 0.422 4.592 4.170 0.001 0.000 0.290 43 I C 0.098 176.217 176.117 0.003 0.000 0.999 43 I CA -0.447 60.894 61.300 0.069 0.000 1.124 43 I CB 1.983 40.079 38.000 0.160 0.000 1.289 43 I HN 0.607 nan 8.210 nan 0.000 0.441 44 E N 6.185 126.392 120.200 0.012 0.000 2.167 44 E HA 0.444 4.794 4.350 0.001 0.000 0.284 44 E C -1.414 175.139 176.600 -0.079 0.000 1.016 44 E CA -0.517 55.860 56.400 -0.039 0.000 0.817 44 E CB 1.246 30.933 29.700 -0.022 0.000 1.080 44 E HN 0.370 nan 8.360 nan 0.000 0.397 45 V N 5.074 124.850 119.914 -0.230 0.000 2.483 45 V HA 0.384 4.505 4.120 0.001 0.000 0.295 45 V C -0.163 175.667 176.094 -0.440 0.000 1.035 45 V CA -0.731 61.370 62.300 -0.332 0.000 0.896 45 V CB 1.709 33.252 31.823 -0.467 0.000 0.986 45 V HN 0.654 nan 8.190 nan 0.000 0.447 46 K N 2.266 122.510 120.400 -0.262 0.000 2.324 46 K HA 0.682 5.002 4.320 0.001 0.000 0.253 46 K C -0.242 176.282 176.600 -0.127 0.000 0.932 46 K CA -0.583 55.596 56.287 -0.180 0.000 0.799 46 K CB 2.326 34.767 32.500 -0.099 0.000 1.154 46 K HN 0.893 nan 8.250 nan 0.000 0.425 47 T N -2.141 112.380 114.554 -0.056 0.000 2.949 47 T HA 0.237 4.588 4.350 0.001 0.000 0.287 47 T C 1.122 175.842 174.700 0.033 0.000 1.034 47 T CA -0.869 61.233 62.100 0.004 0.000 1.018 47 T CB 1.728 70.642 68.868 0.078 0.000 1.135 47 T HN 0.644 nan 8.240 nan 0.000 0.532 48 K N 0.385 120.808 120.400 0.040 0.000 2.103 48 K HA -0.065 4.256 4.320 0.001 0.000 0.207 48 K C 2.031 178.663 176.600 0.054 0.000 1.048 48 K CA 1.753 58.083 56.287 0.071 0.000 0.930 48 K CB -1.031 31.419 32.500 -0.083 0.000 0.716 48 K HN 0.795 nan 8.250 nan 0.000 0.444 49 G N -0.828 107.991 108.800 0.031 0.000 2.848 49 G HA2 0.100 4.061 3.960 0.001 0.000 0.208 49 G HA3 0.100 4.061 3.960 0.001 0.000 0.208 49 G C 0.842 175.768 174.900 0.044 0.000 1.152 49 G CA 0.452 45.572 45.100 0.034 0.000 0.789 49 G HN 0.587 nan 8.290 nan 0.000 0.531 50 G N -0.973 107.855 108.800 0.047 0.000 2.176 50 G HA2 -0.233 3.727 3.960 0.001 0.000 0.232 50 G HA3 -0.233 3.727 3.960 0.001 0.000 0.232 50 G C 0.466 175.394 174.900 0.046 0.000 0.986 50 G CA 0.176 45.300 45.100 0.041 0.000 0.643 50 G HN 0.573 nan 8.290 nan 0.000 0.522 51 S N -0.043 115.699 115.700 0.070 0.000 2.592 51 S HA 0.594 5.064 4.470 0.001 0.000 0.271 51 S C 0.156 174.784 174.600 0.048 0.000 1.326 51 S CA 0.252 58.518 58.200 0.110 0.000 1.024 51 S CB 1.723 65.054 63.200 0.218 0.000 0.921 51 S HN 0.555 nan 8.310 nan 0.000 0.527 52 K N 1.718 122.159 120.400 0.068 0.000 2.535 52 K HA 0.504 4.825 4.320 0.001 0.000 0.250 52 K C -1.807 174.835 176.600 0.069 0.000 0.948 52 K CA -0.608 55.654 56.287 -0.042 0.000 0.796 52 K CB 0.949 33.439 32.500 -0.017 0.000 1.216 52 K HN 0.706 nan 8.250 nan 0.000 0.432 53 Y N 0.970 121.294 120.300 0.039 0.000 2.725 53 Y HA 0.539 5.093 4.550 0.006 0.000 0.333 53 Y C -1.836 174.072 175.900 0.014 0.000 1.242 53 Y CA -1.424 56.697 58.100 0.036 0.000 1.059 53 Y CB 0.922 39.411 38.460 0.049 0.000 1.306 53 Y HN 0.261 nan 8.280 nan 0.000 0.454 54 L N 3.404 124.792 121.223 0.275 0.000 2.331 54 L HA 0.739 5.079 4.340 0.001 0.000 0.275 54 L C -0.230 176.671 176.870 0.052 0.000 1.022 54 L CA -1.119 53.750 54.840 0.048 0.000 0.812 54 L CB 1.834 43.819 42.059 -0.124 0.000 1.257 54 L HN 0.799 nan 8.230 nan 0.000 0.435 55 I N -1.352 119.139 120.570 -0.132 0.000 2.934 55 I HA 0.537 4.708 4.170 0.001 0.000 0.306 55 I C -1.732 174.175 176.117 -0.350 0.000 1.110 55 I CA -0.878 60.365 61.300 -0.095 0.000 1.019 55 I CB 2.495 40.505 38.000 0.016 0.000 1.227 55 I HN 0.335 nan 8.210 nan 0.000 0.434 56 Y N 2.568 122.897 120.300 0.049 0.000 2.326 56 Y HA 0.661 5.215 4.550 0.005 0.000 0.329 56 Y C -0.419 175.509 175.900 0.046 0.000 0.973 56 Y CA -0.733 57.417 58.100 0.084 0.000 1.162 56 Y CB 1.558 40.071 38.460 0.089 0.000 1.147 56 Y HN 0.338 nan 8.280 nan 0.000 0.456 57 R N 2.703 123.341 120.500 0.231 0.000 2.621 57 R HA 0.512 4.853 4.340 0.001 0.000 0.284 57 R C -0.562 176.039 176.300 0.501 0.000 0.998 57 R CA -1.011 55.201 56.100 0.186 0.000 0.895 57 R CB 2.655 32.863 30.300 -0.154 0.000 1.195 57 R HN 0.869 nan 8.270 nan 0.000 0.450 58 R N 0.653 121.420 120.500 0.445 0.000 2.596 58 R HA 0.227 4.568 4.340 0.001 0.000 0.267 58 R C 0.652 177.369 176.300 0.696 0.000 1.026 58 R CA -0.659 55.786 56.100 0.575 0.000 1.087 58 R CB 0.504 31.040 30.300 0.394 0.000 1.132 58 R HN 0.611 nan 8.270 nan 0.000 0.531 59 Y N 1.898 122.573 120.300 0.626 0.000 2.151 59 Y HA -0.276 4.271 4.550 -0.005 0.000 0.284 59 Y C 2.364 178.496 175.900 0.386 0.000 1.166 59 Y CA 2.429 60.819 58.100 0.482 0.000 1.163 59 Y CB 0.017 38.675 38.460 0.330 0.000 0.974 59 Y HN 0.716 nan 8.280 nan 0.000 0.511 60 R N 0.026 120.750 120.500 0.373 0.000 2.193 60 R HA -0.167 4.174 4.340 0.001 0.000 0.229 60 R C 1.825 178.212 176.300 0.144 0.000 1.110 60 R CA 1.735 57.960 56.100 0.208 0.000 0.988 60 R CB -0.645 29.756 30.300 0.168 0.000 0.871 60 R HN 0.462 nan 8.270 nan 0.000 0.458 61 Q N 0.137 120.052 119.800 0.191 0.000 2.123 61 Q HA -0.042 4.299 4.340 0.001 0.000 0.199 61 Q C 1.639 177.733 176.000 0.157 0.000 0.966 61 Q CA 1.393 57.298 55.803 0.171 0.000 0.845 61 Q CB -0.110 28.724 28.738 0.160 0.000 0.907 61 Q HN 0.324 nan 8.270 nan 0.000 0.439 62 F N -0.158 119.805 119.950 0.021 0.000 2.134 62 F HA -0.242 4.288 4.527 0.005 0.000 0.299 62 F C 2.501 178.075 175.800 -0.377 0.000 1.097 62 F CA 1.459 59.301 58.000 -0.262 0.000 1.264 62 F CB -0.269 38.471 39.000 -0.434 0.000 1.001 62 F HN 0.271 nan 8.300 nan 0.000 0.479 63 H N -0.032 118.868 119.070 -0.283 0.000 2.389 63 H HA -0.074 4.482 4.556 0.000 0.000 0.299 63 H C 2.197 177.469 175.328 -0.094 0.000 1.081 63 H CA 1.397 57.296 56.048 -0.248 0.000 1.345 63 H CB -0.151 29.479 29.762 -0.220 0.000 1.393 63 H HN 0.248 nan 8.280 nan 0.000 0.520 64 A N 1.004 123.875 122.820 0.086 0.000 1.933 64 A HA -0.130 4.191 4.320 0.001 0.000 0.218 64 A C 2.532 180.111 177.584 -0.007 0.000 1.175 64 A CA 1.345 53.423 52.037 0.068 0.000 0.628 64 A CB -0.721 18.324 19.000 0.076 0.000 0.814 64 A HN 0.413 nan 8.150 nan 0.000 0.444 65 L N -0.528 120.657 121.223 -0.064 0.000 2.027 65 L HA -0.142 4.198 4.340 0.001 0.000 0.206 65 L C 2.446 179.264 176.870 -0.087 0.000 1.074 65 L CA 2.698 57.473 54.840 -0.108 0.000 0.745 65 L CB -0.697 41.175 42.059 -0.312 0.000 0.898 65 L HN 0.447 nan 8.230 nan 0.000 0.433 66 Q N -0.560 119.163 119.800 -0.128 0.000 2.170 66 Q HA -0.158 4.183 4.340 0.001 0.000 0.203 66 Q C 2.167 178.113 176.000 -0.090 0.000 0.976 66 Q CA 2.078 57.827 55.803 -0.091 0.000 0.858 66 Q CB -0.299 28.323 28.738 -0.195 0.000 0.907 66 Q HN 0.606 nan 8.270 nan 0.000 0.433 67 S N 0.116 115.743 115.700 -0.123 0.000 2.382 67 S HA -0.143 4.328 4.470 0.001 0.000 0.228 67 S C 1.639 176.225 174.600 -0.023 0.000 1.027 67 S CA 1.429 59.594 58.200 -0.058 0.000 0.991 67 S CB -0.153 63.047 63.200 0.000 0.000 0.823 67 S HN 0.411 nan 8.310 nan 0.000 0.469 68 K N 0.987 121.376 120.400 -0.018 0.000 2.025 68 K HA 0.046 4.366 4.320 0.001 0.000 0.207 68 K C 2.009 178.593 176.600 -0.027 0.000 1.049 68 K CA 0.982 57.257 56.287 -0.020 0.000 0.933 68 K CB -0.355 32.142 32.500 -0.005 0.000 0.714 68 K HN 0.284 nan 8.250 nan 0.000 0.438 69 L N 1.104 122.349 121.223 0.036 0.000 2.083 69 L HA -0.189 4.152 4.340 0.001 0.000 0.209 69 L C 2.206 179.137 176.870 0.102 0.000 1.083 69 L CA 1.348 56.275 54.840 0.145 0.000 0.752 69 L CB -0.473 41.715 42.059 0.215 0.000 0.899 69 L HN 0.249 nan 8.230 nan 0.000 0.433 70 E N 0.180 120.410 120.200 0.050 0.000 2.110 70 E HA -0.218 4.133 4.350 0.001 0.000 0.193 70 E C 2.022 178.620 176.600 -0.004 0.000 0.988 70 E CA 1.051 57.475 56.400 0.041 0.000 0.804 70 E CB -0.028 29.684 29.700 0.021 0.000 0.745 70 E HN 0.546 nan 8.360 nan 0.000 0.458 71 E N 0.349 120.522 120.200 -0.045 0.000 2.204 71 E HA -0.119 4.232 4.350 0.001 0.000 0.194 71 E C 2.024 178.533 176.600 -0.152 0.000 0.989 71 E CA 0.640 56.997 56.400 -0.073 0.000 0.824 71 E CB 0.107 29.768 29.700 -0.065 0.000 0.756 71 E HN 0.148 nan 8.360 nan 0.000 0.477 72 R N -0.833 119.490 120.500 -0.295 0.000 2.156 72 R HA 0.079 4.419 4.340 0.001 0.000 0.207 72 R C 0.854 176.743 176.300 -0.685 0.000 1.040 72 R CA 0.647 56.367 56.100 -0.632 0.000 1.013 72 R CB 0.342 29.979 30.300 -1.107 0.000 0.931 72 R HN 0.109 nan 8.270 nan 0.000 0.465 73 F N -0.800 119.193 119.950 0.073 0.000 2.798 73 F HA 0.372 4.900 4.527 0.002 0.000 0.328 73 F C 1.125 176.970 175.800 0.075 0.000 1.098 73 F CA -0.697 57.364 58.000 0.102 0.000 1.172 73 F CB 0.279 39.362 39.000 0.138 0.000 1.072 73 F HN -0.083 nan 8.300 nan 0.000 0.555 74 G N 0.876 109.773 108.800 0.162 0.000 2.543 74 G HA2 0.348 4.308 3.960 0.001 0.000 0.290 74 G HA3 0.348 4.308 3.960 0.001 0.000 0.290 74 G C -1.686 173.262 174.900 0.080 0.000 1.310 74 G CA -1.039 44.129 45.100 0.113 0.000 1.025 74 G HN -0.120 nan 8.290 nan 0.000 0.502 75 P HA -0.050 nan 4.420 nan 0.000 0.215 75 P C 0.890 178.210 177.300 0.033 0.000 1.157 75 P CA 1.072 64.199 63.100 0.045 0.000 0.868 75 P CB 0.238 31.961 31.700 0.038 0.000 0.788 76 D N -1.205 119.211 120.400 0.026 0.000 2.319 76 D HA 0.013 4.654 4.640 0.001 0.000 0.230 76 D C 0.271 176.575 176.300 0.007 0.000 1.094 76 D CA 0.499 54.509 54.000 0.016 0.000 0.856 76 D CB -0.246 40.563 40.800 0.015 0.000 0.915 76 D HN 0.074 nan 8.370 nan 0.000 0.517 77 S N 1.642 117.348 115.700 0.010 0.000 2.411 77 S HA 0.044 4.514 4.470 0.001 0.000 0.304 77 S C 0.660 175.256 174.600 -0.007 0.000 1.098 77 S CA -0.825 57.369 58.200 -0.010 0.000 1.068 77 S CB 0.025 63.218 63.200 -0.011 0.000 1.032 77 S HN 0.047 nan 8.310 nan 0.000 0.511 78 K N 3.166 123.557 120.400 -0.015 0.000 2.408 78 K HA 0.120 4.441 4.320 0.001 0.000 0.231 78 K C 0.227 176.815 176.600 -0.021 0.000 1.261 78 K CA -0.188 56.092 56.287 -0.013 0.000 1.193 78 K CB -0.285 32.207 32.500 -0.013 0.000 1.431 78 K HN 0.350 nan 8.250 nan 0.000 0.243 79 S N 0.582 116.272 115.700 -0.016 0.000 2.968 79 S HA 0.056 4.527 4.470 0.001 0.000 0.243 79 S C 0.696 175.292 174.600 -0.007 0.000 0.799 79 S CA -0.308 57.879 58.200 -0.022 0.000 1.101 79 S CB -0.033 63.141 63.200 -0.043 0.000 1.313 79 S HN 0.484 nan 8.310 nan 0.000 0.521 80 S N 1.805 117.506 115.700 0.002 0.000 2.574 80 S HA -0.384 4.087 4.470 0.001 0.000 0.307 80 S C 2.215 176.813 174.600 -0.003 0.000 1.244 80 S CA 2.259 60.465 58.200 0.010 0.000 1.144 80 S CB -1.016 62.184 63.200 0.000 0.000 1.130 80 S HN 1.012 nan 8.310 nan 0.000 0.444 81 A N 0.941 123.734 122.820 -0.045 0.000 1.917 81 A HA -0.091 4.230 4.320 0.001 0.000 0.219 81 A C 1.762 179.235 177.584 -0.185 0.000 1.182 81 A CA 1.659 53.630 52.037 -0.110 0.000 0.633 81 A CB -0.479 18.439 19.000 -0.136 0.000 0.819 81 A HN 0.452 nan 8.150 nan 0.000 0.448 82 L N -0.878 120.277 121.223 -0.114 0.000 2.592 82 L HA 0.283 4.624 4.340 0.001 0.000 0.227 82 L C 1.312 178.402 176.870 0.368 0.000 1.127 82 L CA 0.424 55.212 54.840 -0.085 0.000 0.884 82 L CB -2.245 39.896 42.059 0.137 0.000 1.065 82 L HN 0.361 nan 8.230 nan 0.000 0.457 83 A N 0.822 123.788 122.820 0.243 0.000 2.498 83 A HA 0.340 4.660 4.320 0.001 0.000 0.239 83 A C 0.584 178.347 177.584 0.299 0.000 1.068 83 A CA 0.275 52.476 52.037 0.273 0.000 0.766 83 A CB 0.048 19.138 19.000 0.151 0.000 1.003 83 A HN 0.616 nan 8.150 nan 0.000 0.497 84 C N -1.194 118.252 119.300 0.244 0.000 3.295 84 C HA 0.754 5.215 4.460 0.001 0.000 0.341 84 C C -0.133 174.905 174.990 0.080 0.000 1.418 84 C CA -0.497 58.611 59.018 0.149 0.000 1.240 84 C CB 0.897 28.692 27.740 0.091 0.000 1.562 84 C HN 0.853 nan 8.230 nan 0.000 0.457 85 T N 2.581 117.150 114.554 0.026 0.000 2.739 85 T HA 0.452 4.802 4.350 0.001 0.000 0.298 85 T C 0.019 174.709 174.700 -0.015 0.000 0.929 85 T CA 0.173 62.281 62.100 0.012 0.000 1.014 85 T CB -0.321 68.546 68.868 -0.002 0.000 0.914 85 T HN 0.498 nan 8.240 nan 0.000 0.509 86 L N 6.126 127.357 121.223 0.013 0.000 2.375 86 L HA 0.430 4.771 4.340 0.001 0.000 0.271 86 L C -1.394 175.479 176.870 0.005 0.000 1.107 86 L CA -2.064 52.776 54.840 0.000 0.000 0.806 86 L CB 0.420 42.514 42.059 0.057 0.000 1.146 86 L HN 0.378 nan 8.230 nan 0.000 0.447 87 P HA 0.130 nan 4.420 nan 0.000 0.277 87 P C -0.787 176.598 177.300 0.141 0.000 1.240 87 P CA -0.447 62.664 63.100 0.018 0.000 0.798 87 P CB 0.804 32.454 31.700 -0.084 0.000 0.979 88 T N -0.224 114.412 114.554 0.136 0.000 2.817 88 T HA 0.387 4.738 4.350 0.001 0.000 0.293 88 T C 0.147 174.944 174.700 0.162 0.000 0.964 88 T CA -0.831 61.345 62.100 0.127 0.000 1.085 88 T CB 0.554 69.461 68.868 0.065 0.000 0.921 88 T HN 0.280 nan 8.240 nan 0.000 0.502 89 L N 4.565 125.806 121.223 0.029 0.000 2.349 89 L HA 0.493 4.833 4.340 0.001 0.000 0.275 89 L C -2.267 174.550 176.870 -0.088 0.000 1.115 89 L CA -1.833 52.859 54.840 -0.246 0.000 0.820 89 L CB 0.116 41.865 42.059 -0.517 0.000 1.135 89 L HN 0.513 nan 8.230 nan 0.000 0.445 90 P HA 0.122 nan 4.420 nan 0.000 0.264 90 P C -0.928 176.440 177.300 0.113 0.000 1.183 90 P CA 0.028 63.132 63.100 0.007 0.000 0.763 90 P CB 0.432 32.117 31.700 -0.025 0.000 0.807 91 A N 3.563 126.427 122.820 0.074 0.000 2.313 91 A HA 0.208 4.529 4.320 0.001 0.000 0.261 91 A C 0.297 177.917 177.584 0.060 0.000 1.090 91 A CA -0.395 51.712 52.037 0.117 0.000 0.807 91 A CB 0.114 19.144 19.000 0.050 0.000 1.055 91 A HN 0.481 nan 8.150 nan 0.000 0.492 92 K N -0.358 120.117 120.400 0.125 0.000 2.380 92 K HA 0.358 4.678 4.320 0.001 0.000 0.267 92 K C -1.073 175.515 176.600 -0.021 0.000 0.990 92 K CA 0.082 56.387 56.287 0.030 0.000 0.946 92 K CB 0.601 33.218 32.500 0.195 0.000 0.937 92 K HN 0.313 nan 8.250 nan 0.000 0.491 93 V N 3.995 123.894 119.914 -0.024 0.000 2.419 93 V HA 0.047 4.168 4.120 0.001 0.000 0.287 93 V C -0.001 176.186 176.094 0.155 0.000 1.017 93 V CA -0.672 61.627 62.300 -0.001 0.000 0.844 93 V CB 0.690 32.470 31.823 -0.073 0.000 1.011 93 V HN 0.718 nan 8.190 nan 0.000 0.429 94 Y N 3.825 124.090 120.300 -0.058 0.000 2.181 94 Y HA -0.003 4.547 4.550 -0.000 0.000 0.288 94 Y C 1.125 177.005 175.900 -0.034 0.000 1.146 94 Y CA 1.580 59.655 58.100 -0.041 0.000 1.164 94 Y CB 0.032 38.475 38.460 -0.028 0.000 0.982 94 Y HN 0.525 nan 8.280 nan 0.000 0.515 95 V N -2.941 117.054 119.914 0.136 0.000 3.040 95 V HA 1.012 5.132 4.120 0.001 0.000 0.312 95 V C -0.090 176.020 176.094 0.027 0.000 1.115 95 V CA -0.384 61.954 62.300 0.063 0.000 0.998 95 V CB 1.617 33.475 31.823 0.059 0.000 1.042 95 V HN 0.443 nan 8.190 nan 0.000 0.433 96 G N 0.601 109.409 108.800 0.014 0.000 2.359 96 G HA2 0.315 4.276 3.960 0.001 0.000 0.303 96 G HA3 0.315 4.276 3.960 0.001 0.000 0.303 96 G C -1.127 173.770 174.900 -0.006 0.000 1.293 96 G CA -0.260 44.839 45.100 -0.002 0.000 0.964 96 G HN 1.625 nan 8.290 nan 0.000 0.531 97 V N 1.828 121.731 119.914 -0.018 0.000 2.397 97 V HA 0.145 4.265 4.120 0.001 0.000 0.262 97 V C 1.791 177.856 176.094 -0.048 0.000 1.047 97 V CA 0.644 62.931 62.300 -0.021 0.000 1.003 97 V CB 0.685 32.490 31.823 -0.030 0.000 1.037 97 V HN 0.800 nan 8.190 nan 0.000 0.480 98 K N 2.949 123.342 120.400 -0.012 0.000 2.074 98 K HA -0.270 4.051 4.320 0.001 0.000 0.209 98 K C 2.055 178.447 176.600 -0.346 0.000 1.048 98 K CA 1.875 58.142 56.287 -0.033 0.000 0.926 98 K CB 0.030 32.637 32.500 0.179 0.000 0.713 98 K HN 0.731 nan 8.250 nan 0.000 0.444 99 Q N 1.040 120.602 119.800 -0.397 0.000 2.167 99 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 99 Q C 1.527 177.246 176.000 -0.468 0.000 0.970 99 Q CA 1.401 56.726 55.803 -0.796 0.000 0.855 99 Q CB 0.221 28.782 28.738 -0.294 0.000 0.911 99 Q HN 0.344 nan 8.270 nan 0.000 0.438 100 E N 0.066 120.119 120.200 -0.245 0.000 2.107 100 E HA -0.120 4.231 4.350 0.001 0.000 0.191 100 E C 1.970 178.481 176.600 -0.149 0.000 0.982 100 E CA 0.881 57.187 56.400 -0.157 0.000 0.809 100 E CB 0.037 29.682 29.700 -0.093 0.000 0.756 100 E HN 0.429 nan 8.360 nan 0.000 0.459 101 I N 1.279 121.753 120.570 -0.161 0.000 2.179 101 I HA -0.276 3.894 4.170 0.001 0.000 0.242 101 I C 2.566 178.620 176.117 -0.105 0.000 1.088 101 I CA 0.981 62.209 61.300 -0.120 0.000 1.357 101 I CB -0.296 37.638 38.000 -0.110 0.000 1.051 101 I HN 0.083 nan 8.210 nan 0.000 0.409 102 A N 0.585 123.282 122.820 -0.206 0.000 1.877 102 A HA -0.242 4.078 4.320 0.001 0.000 0.216 102 A C 2.187 179.775 177.584 0.006 0.000 1.186 102 A CA 1.834 53.800 52.037 -0.118 0.000 0.620 102 A CB -0.655 18.009 19.000 -0.561 0.000 0.822 102 A HN 0.455 nan 8.150 nan 0.000 0.443 103 E N -0.885 119.248 120.200 -0.111 0.000 2.085 103 E HA -0.209 4.142 4.350 0.001 0.000 0.194 103 E C 2.046 178.654 176.600 0.012 0.000 0.994 103 E CA 1.307 57.689 56.400 -0.030 0.000 0.801 103 E CB -0.289 29.370 29.700 -0.069 0.000 0.743 103 E HN 0.632 nan 8.360 nan 0.000 0.453 104 M N 0.988 120.579 119.600 -0.014 0.000 2.213 104 M HA -0.135 4.345 4.480 0.001 0.000 0.263 104 M C 1.678 177.978 176.300 0.000 0.000 1.062 104 M CA 1.614 56.906 55.300 -0.013 0.000 1.105 104 M CB -0.224 32.355 32.600 -0.034 0.000 1.385 104 M HN -0.066 nan 8.290 nan 0.000 0.417 105 R N -0.178 120.339 120.500 0.028 0.000 2.235 105 R HA 0.051 4.392 4.340 0.001 0.000 0.213 105 R C 2.086 178.364 176.300 -0.038 0.000 1.059 105 R CA 0.658 56.752 56.100 -0.010 0.000 0.997 105 R CB -0.249 30.061 30.300 0.016 0.000 0.884 105 R HN 0.441 nan 8.270 nan 0.000 0.462 106 I N 1.795 122.414 120.570 0.080 0.000 2.099 106 I HA -0.239 3.932 4.170 0.001 0.000 0.239 106 I C -0.629 175.494 176.117 0.010 0.000 1.066 106 I CA 1.485 62.831 61.300 0.078 0.000 1.324 106 I CB -1.142 36.942 38.000 0.139 0.000 1.037 106 I HN 0.102 nan 8.210 nan 0.000 0.401 107 P HA -0.135 nan 4.420 nan 0.000 0.219 107 P C 1.348 178.642 177.300 -0.009 0.000 1.150 107 P CA 1.882 64.985 63.100 0.005 0.000 0.814 107 P CB 0.015 31.719 31.700 0.007 0.000 0.787 108 A N 0.233 123.036 122.820 -0.029 0.000 1.898 108 A HA -0.091 4.229 4.320 0.001 0.000 0.216 108 A C 2.398 179.952 177.584 -0.051 0.000 1.181 108 A CA 1.185 53.201 52.037 -0.035 0.000 0.620 108 A CB -1.515 17.455 19.000 -0.050 0.000 0.819 108 A HN 0.130 nan 8.150 nan 0.000 0.442 109 L N -0.452 120.686 121.223 -0.142 0.000 2.240 109 L HA -0.112 4.228 4.340 0.001 0.000 0.211 109 L C 2.183 179.054 176.870 0.003 0.000 1.106 109 L CA 0.608 55.325 54.840 -0.205 0.000 0.793 109 L CB -0.494 41.210 42.059 -0.592 0.000 0.927 109 L HN 0.334 nan 8.230 nan 0.000 0.446 110 N N 0.528 119.232 118.700 0.007 0.000 2.120 110 N HA -0.149 4.591 4.740 0.001 0.000 0.188 110 N C 1.894 177.438 175.510 0.058 0.000 1.024 110 N CA 1.572 54.655 53.050 0.055 0.000 0.852 110 N CB -0.214 38.295 38.487 0.038 0.000 1.003 110 N HN 0.294 nan 8.380 nan 0.000 0.424 111 A N 0.172 123.018 122.820 0.044 0.000 1.877 111 A HA -0.186 4.135 4.320 0.001 0.000 0.216 111 A C 2.187 179.804 177.584 0.055 0.000 1.186 111 A CA 1.236 53.294 52.037 0.035 0.000 0.620 111 A CB -1.095 17.922 19.000 0.028 0.000 0.822 111 A HN 0.446 nan 8.150 nan 0.000 0.443 112 Y N 0.186 120.470 120.300 -0.027 0.000 2.128 112 Y HA -0.237 4.307 4.550 -0.011 0.000 0.284 112 Y C 2.309 178.229 175.900 0.034 0.000 1.154 112 Y CA 2.309 60.401 58.100 -0.014 0.000 1.149 112 Y CB -0.314 38.121 38.460 -0.042 0.000 0.976 112 Y HN 0.278 nan 8.280 nan 0.000 0.505 113 M N 0.093 119.764 119.600 0.119 0.000 2.175 113 M HA -0.192 4.289 4.480 0.001 0.000 0.264 113 M C 2.369 178.630 176.300 -0.064 0.000 1.063 113 M CA 1.861 57.214 55.300 0.090 0.000 1.119 113 M CB -0.336 32.465 32.600 0.335 0.000 1.377 113 M HN 0.188 nan 8.290 nan 0.000 0.415 114 K N 0.214 120.586 120.400 -0.048 0.000 2.032 114 K HA -0.143 4.178 4.320 0.001 0.000 0.209 114 K C 1.935 178.455 176.600 -0.134 0.000 1.048 114 K CA 1.836 58.073 56.287 -0.083 0.000 0.927 114 K CB 0.029 32.497 32.500 -0.052 0.000 0.712 114 K HN 0.168 nan 8.250 nan 0.000 0.441 115 S N 1.158 116.766 115.700 -0.152 0.000 2.383 115 S HA -0.125 4.345 4.470 0.001 0.000 0.227 115 S C 1.713 176.168 174.600 -0.242 0.000 1.026 115 S CA 1.006 59.100 58.200 -0.177 0.000 0.981 115 S CB -0.255 62.853 63.200 -0.154 0.000 0.818 115 S HN 0.296 nan 8.310 nan 0.000 0.472 116 L N 1.846 122.865 121.223 -0.340 0.000 2.046 116 L HA 0.063 4.403 4.340 0.001 0.000 0.208 116 L C 1.695 178.409 176.870 -0.260 0.000 1.077 116 L CA 1.663 56.298 54.840 -0.342 0.000 0.747 116 L CB -0.543 41.261 42.059 -0.425 0.000 0.896 116 L HN 0.279 nan 8.230 nan 0.000 0.432 117 L N -0.617 120.455 121.223 -0.252 0.000 2.610 117 L HA -0.002 4.338 4.340 0.001 0.000 0.232 117 L C 1.860 178.607 176.870 -0.205 0.000 1.149 117 L CA 0.826 55.512 54.840 -0.257 0.000 0.872 117 L CB -0.566 41.314 42.059 -0.299 0.000 0.992 117 L HN 0.489 nan 8.230 nan 0.000 0.447 118 S N -1.387 114.195 115.700 -0.196 0.000 2.557 118 S HA 0.249 4.720 4.470 0.001 0.000 0.223 118 S C 0.613 175.090 174.600 -0.205 0.000 0.969 118 S CA -0.504 57.591 58.200 -0.174 0.000 0.927 118 S CB -0.064 63.047 63.200 -0.148 0.000 0.806 118 S HN 0.174 nan 8.310 nan 0.000 0.489 119 L N 1.452 122.522 121.223 -0.255 0.000 2.475 119 L HA 0.423 4.763 4.340 0.001 0.000 0.253 119 L C -2.102 174.508 176.870 -0.432 0.000 1.198 119 L CA -2.409 52.228 54.840 -0.338 0.000 0.814 119 L CB -0.194 41.641 42.059 -0.374 0.000 1.134 119 L HN 0.034 nan 8.230 nan 0.000 0.478 120 P HA -0.084 nan 4.420 nan 0.000 0.269 120 P C 0.668 177.520 177.300 -0.747 0.000 1.217 120 P CA -0.066 62.512 63.100 -0.870 0.000 0.783 120 P CB 0.598 31.230 31.700 -1.780 0.000 0.898 121 V N 2.628 122.279 119.914 -0.439 0.000 2.380 121 V HA -0.207 3.913 4.120 0.001 0.000 0.251 121 V C 1.438 177.458 176.094 -0.123 0.000 1.063 121 V CA 2.134 64.319 62.300 -0.193 0.000 1.055 121 V CB -1.166 30.644 31.823 -0.021 0.000 0.657 121 V HN 0.793 nan 8.190 nan 0.000 0.455 122 W N -0.989 120.246 121.300 -0.109 0.000 2.525 122 W HA 0.072 4.736 4.660 0.007 0.000 0.259 122 W C 1.681 178.083 176.519 -0.196 0.000 1.253 122 W CA 1.142 58.427 57.345 -0.100 0.000 1.262 122 W CB -1.069 28.355 29.460 -0.060 0.000 1.122 122 W HN 0.070 nan 8.180 nan 0.000 0.607 123 V N 1.648 121.201 119.914 -0.601 0.000 2.426 123 V HA -0.150 3.971 4.120 0.001 0.000 0.242 123 V C 2.496 178.436 176.094 -0.256 0.000 1.036 123 V CA 1.194 63.140 62.300 -0.590 0.000 1.044 123 V CB -0.760 30.570 31.823 -0.821 0.000 0.688 123 V HN 0.217 nan 8.190 nan 0.000 0.462 124 L N -0.558 120.507 121.223 -0.262 0.000 2.127 124 L HA -0.191 4.150 4.340 0.001 0.000 0.211 124 L C 2.296 179.122 176.870 -0.073 0.000 1.089 124 L CA 1.324 56.070 54.840 -0.157 0.000 0.757 124 L CB -0.397 41.564 42.059 -0.163 0.000 0.899 124 L HN 0.335 nan 8.230 nan 0.000 0.434 125 M N -0.921 118.655 119.600 -0.039 0.000 2.561 125 M HA 0.041 4.522 4.480 0.001 0.000 0.238 125 M C 0.511 176.853 176.300 0.070 0.000 1.131 125 M CA 0.188 55.501 55.300 0.020 0.000 1.046 125 M CB -0.892 31.734 32.600 0.044 0.000 1.532 125 M HN 0.143 nan 8.290 nan 0.000 0.497 126 D N 1.924 122.381 120.400 0.095 0.000 2.493 126 D HA -0.074 4.567 4.640 0.001 0.000 0.240 126 D C 0.584 176.950 176.300 0.110 0.000 1.142 126 D CA 0.533 54.633 54.000 0.167 0.000 0.872 126 D CB 1.125 42.082 40.800 0.261 0.000 1.173 126 D HN 0.334 nan 8.370 nan 0.000 0.467 127 E N 2.589 122.854 120.200 0.108 0.000 2.160 127 E HA -0.186 4.164 4.350 0.001 0.000 0.195 127 E C 1.061 177.710 176.600 0.081 0.000 0.991 127 E CA 0.962 57.416 56.400 0.089 0.000 0.810 127 E CB 0.210 29.963 29.700 0.088 0.000 0.742 127 E HN 0.564 nan 8.360 nan 0.000 0.466 128 D N 0.322 120.773 120.400 0.086 0.000 2.183 128 D HA -0.079 4.561 4.640 0.001 0.000 0.203 128 D C 2.113 178.462 176.300 0.082 0.000 0.969 128 D CA 0.620 54.667 54.000 0.079 0.000 0.842 128 D CB 0.179 41.019 40.800 0.067 0.000 0.957 128 D HN 0.036 nan 8.370 nan 0.000 0.484 129 V N 1.568 121.534 119.914 0.087 0.000 2.307 129 V HA -0.215 3.905 4.120 0.001 0.000 0.245 129 V C 2.500 178.682 176.094 0.146 0.000 1.045 129 V CA 1.452 63.823 62.300 0.119 0.000 1.024 129 V CB -0.346 31.542 31.823 0.108 0.000 0.651 129 V HN 0.113 nan 8.190 nan 0.000 0.449 130 R N -0.285 120.220 120.500 0.008 0.000 2.081 130 R HA -0.100 4.240 4.340 0.001 0.000 0.235 130 R C 2.264 178.324 176.300 -0.400 0.000 1.131 130 R CA 1.703 57.656 56.100 -0.244 0.000 0.960 130 R CB -0.476 29.659 30.300 -0.275 0.000 0.856 130 R HN 0.424 nan 8.270 nan 0.000 0.436 131 I N 0.068 120.588 120.570 -0.084 0.000 2.286 131 I HA -0.288 3.883 4.170 0.001 0.000 0.248 131 I C 2.202 178.348 176.117 0.049 0.000 1.115 131 I CA 1.210 62.560 61.300 0.083 0.000 1.392 131 I CB -0.230 37.843 38.000 0.121 0.000 1.065 131 I HN 0.080 nan 8.210 nan 0.000 0.418 132 F N 0.942 120.803 119.950 -0.149 0.000 2.171 132 F HA -0.237 4.288 4.527 -0.004 0.000 0.300 132 F C 1.854 177.412 175.800 -0.402 0.000 1.090 132 F CA 1.700 59.504 58.000 -0.326 0.000 1.293 132 F CB -0.143 38.547 39.000 -0.516 0.000 1.013 132 F HN -0.083 nan 8.300 nan 0.000 0.486 133 F N -1.756 118.251 119.950 0.095 0.000 2.754 133 F HA 0.077 4.601 4.527 -0.005 0.000 0.297 133 F C 0.436 176.332 175.800 0.160 0.000 1.122 133 F CA -0.304 57.742 58.000 0.077 0.000 1.400 133 F CB -0.792 38.255 39.000 0.080 0.000 1.117 133 F HN -0.231 nan 8.300 nan 0.000 0.587 134 Y N 1.119 121.542 120.300 0.206 0.000 2.330 134 Y HA 0.174 4.725 4.550 0.003 0.000 0.341 134 Y C 0.797 176.679 175.900 -0.030 0.000 1.278 134 Y CA -1.226 56.929 58.100 0.091 0.000 1.453 134 Y CB 0.073 38.545 38.460 0.020 0.000 1.342 134 Y HN -0.046 nan 8.280 nan 0.000 0.590 135 Q N 1.353 121.130 119.800 -0.039 0.000 2.295 135 Q HA 0.240 4.581 4.340 0.001 0.000 0.259 135 Q C 0.098 176.053 176.000 -0.075 0.000 0.976 135 Q CA -0.470 55.261 55.803 -0.120 0.000 0.923 135 Q CB 0.833 29.380 28.738 -0.318 0.000 1.185 135 Q HN 0.766 nan 8.270 nan 0.000 0.410 136 S N 2.414 118.088 115.700 -0.043 0.000 2.608 136 S HA 0.202 4.673 4.470 0.001 0.000 0.261 136 S C -1.875 172.652 174.600 -0.122 0.000 1.314 136 S CA -1.169 56.970 58.200 -0.102 0.000 0.992 136 S CB 0.705 63.834 63.200 -0.118 0.000 0.935 136 S HN 0.354 nan 8.310 nan 0.000 0.564 137 P HA -0.067 nan 4.420 nan 0.000 0.218 137 P C 0.692 177.984 177.300 -0.013 0.000 1.148 137 P CA 1.199 64.201 63.100 -0.163 0.000 0.822 137 P CB -0.112 31.431 31.700 -0.260 0.000 0.784 138 Y N -0.396 119.901 120.300 -0.006 0.000 2.286 138 Y HA -0.090 4.460 4.550 -0.000 0.000 0.293 138 Y C 2.075 177.980 175.900 0.008 0.000 1.124 138 Y CA 0.215 58.306 58.100 -0.016 0.000 1.178 138 Y CB -1.484 36.960 38.460 -0.027 0.000 1.010 138 Y HN 0.011 nan 8.280 nan 0.000 0.536 139 D N -0.286 120.243 120.400 0.216 0.000 2.097 139 D HA -0.150 4.490 4.640 0.001 0.000 0.195 139 D C 2.229 178.665 176.300 0.225 0.000 0.989 139 D CA 1.994 56.178 54.000 0.308 0.000 0.827 139 D CB -0.505 40.446 40.800 0.251 0.000 0.966 139 D HN 0.392 nan 8.370 nan 0.000 0.456 140 S N 0.695 116.455 115.700 0.101 0.000 2.481 140 S HA -0.133 4.338 4.470 0.001 0.000 0.231 140 S C 1.630 176.268 174.600 0.063 0.000 0.996 140 S CA 0.742 58.974 58.200 0.053 0.000 0.942 140 S CB -0.418 62.766 63.200 -0.025 0.000 0.768 140 S HN 0.502 nan 8.310 nan 0.000 0.520 141 E N 0.426 120.672 120.200 0.076 0.000 2.481 141 E HA 0.036 4.386 4.350 0.001 0.000 0.195 141 E C 0.141 176.772 176.600 0.052 0.000 1.047 141 E CA -0.101 56.335 56.400 0.059 0.000 0.867 141 E CB -0.079 29.662 29.700 0.067 0.000 0.858 141 E HN 0.401 nan 8.360 nan 0.000 0.513 142 Q N 1.234 121.077 119.800 0.072 0.000 2.306 142 Q HA 0.265 4.606 4.340 0.001 0.000 0.241 142 Q C -0.334 175.721 176.000 0.091 0.000 0.948 142 Q CA -0.430 55.408 55.803 0.060 0.000 0.886 142 Q CB 2.015 30.795 28.738 0.071 0.000 1.227 142 Q HN 0.017 nan 8.270 nan 0.000 0.457 143 V N 4.015 123.972 119.914 0.072 0.000 2.364 143 V HA 0.206 4.327 4.120 0.001 0.000 0.272 143 V C -1.544 174.610 176.094 0.100 0.000 1.036 143 V CA -1.218 61.127 62.300 0.075 0.000 0.880 143 V CB 0.616 32.468 31.823 0.049 0.000 0.991 143 V HN 0.711 nan 8.190 nan 0.000 0.460 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 63.174 63.100 0.124 0.000 0.800 144 P CB 0.000 31.764 31.700 0.107 0.000 0.726