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 2wmy_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFDSILVICT GNICRSPIGE RLLRRLLPSK KINSAGVGAL VDHTADESAI DATA SEQUENCE RVAEKNGLCL KGHRGTKFTS ALARQYDLLL VMEYSHLEQI SRIAPEARGK DATA SEQUENCE TMLFGHWLDS KEIPDPYRMS DEAFDSVYQL LEQASKRWAE KLG 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.102 176.300 -0.330 0.000 1.140 5 M CA 0.000 55.142 55.300 -0.263 0.000 0.988 5 M CB 0.000 32.361 32.600 -0.399 0.000 1.302 6 F N 2.262 122.226 119.950 0.024 0.000 2.406 6 F HA 0.299 4.839 4.527 0.022 0.000 0.358 6 F C 0.966 176.774 175.800 0.014 0.000 1.161 6 F CA -0.293 57.718 58.000 0.018 0.000 1.185 6 F CB 0.132 39.142 39.000 0.017 0.000 1.421 6 F HN 0.245 nan 8.300 nan 0.000 0.576 7 D N 0.425 120.900 120.400 0.124 0.000 2.388 7 D HA 0.051 4.707 4.640 0.027 0.000 0.208 7 D C 0.045 176.395 176.300 0.085 0.000 1.035 7 D CA 0.648 54.696 54.000 0.079 0.000 0.875 7 D CB 0.631 41.445 40.800 0.024 0.000 0.984 7 D HN 0.267 nan 8.370 nan 0.000 0.508 8 S N 0.007 115.774 115.700 0.111 0.000 2.473 8 S HA 0.589 5.076 4.470 0.027 0.000 0.307 8 S C -0.102 174.659 174.600 0.268 0.000 1.094 8 S CA -0.661 57.631 58.200 0.152 0.000 1.070 8 S CB 2.004 65.206 63.200 0.003 0.000 1.019 8 S HN 0.057 nan 8.310 nan 0.000 0.480 9 I N 2.937 123.692 120.570 0.308 0.000 2.466 9 I HA 0.379 4.565 4.170 0.027 0.000 0.289 9 I C -1.295 174.816 176.117 -0.011 0.000 1.026 9 I CA -0.832 60.545 61.300 0.128 0.000 1.078 9 I CB 1.783 39.772 38.000 -0.018 0.000 1.249 9 I HN 0.365 nan 8.210 nan 0.000 0.429 10 L N 8.179 129.271 121.223 -0.219 0.000 2.276 10 L HA 0.496 4.852 4.340 0.027 0.000 0.286 10 L C -0.568 176.168 176.870 -0.224 0.000 1.024 10 L CA -0.366 54.190 54.840 -0.473 0.000 0.826 10 L CB 1.443 43.125 42.059 -0.628 0.000 1.211 10 L HN 0.299 nan 8.230 nan 0.000 0.422 11 V N 6.844 126.660 119.914 -0.162 0.000 2.432 11 V HA 0.437 4.574 4.120 0.027 0.000 0.275 11 V C 0.218 176.225 176.094 -0.146 0.000 1.043 11 V CA -0.222 62.026 62.300 -0.087 0.000 0.925 11 V CB 1.134 32.946 31.823 -0.019 0.000 0.985 11 V HN 0.585 nan 8.190 nan 0.000 0.466 12 I N 5.145 125.602 120.570 -0.187 0.000 2.533 12 I HA 0.581 4.768 4.170 0.027 0.000 0.290 12 I C 0.252 176.147 176.117 -0.370 0.000 1.056 12 I CA -0.371 60.756 61.300 -0.288 0.000 1.057 12 I CB 1.816 39.563 38.000 -0.422 0.000 1.240 12 I HN 0.881 nan 8.210 nan 0.000 0.423 13 C N 1.745 120.828 119.300 -0.362 0.000 3.959 13 C HA 0.607 5.084 4.460 0.027 0.000 0.311 13 C C 1.417 176.172 174.990 -0.392 0.000 3.901 13 C CA 0.057 58.854 59.018 -0.367 0.000 1.701 13 C CB 1.303 28.947 27.740 -0.160 0.000 4.451 13 C HN 0.751 nan 8.230 nan 0.000 0.532 14 T N 0.503 114.991 114.554 -0.109 0.000 2.990 14 T HA 0.239 4.605 4.350 0.027 0.000 0.237 14 T C 1.804 176.452 174.700 -0.087 0.000 1.009 14 T CA 1.244 63.327 62.100 -0.028 0.000 1.195 14 T CB -0.969 67.954 68.868 0.091 0.000 0.885 14 T HN 0.957 nan 8.240 nan 0.000 0.424 15 G N 0.859 109.581 108.800 -0.130 0.000 2.623 15 G HA2 -0.059 3.917 3.960 0.027 0.000 0.214 15 G HA3 -0.059 3.917 3.960 0.027 0.000 0.214 15 G C 0.595 175.424 174.900 -0.117 0.000 1.138 15 G CA 0.416 45.407 45.100 -0.182 0.000 0.794 15 G HN 0.692 nan 8.290 nan 0.000 0.535 16 N N -0.326 118.323 118.700 -0.086 0.000 2.725 16 N HA -0.206 4.551 4.740 0.027 0.000 0.249 16 N C 1.056 176.612 175.510 0.076 0.000 1.103 16 N CA 0.823 53.871 53.050 -0.003 0.000 0.707 16 N CB -0.765 37.751 38.487 0.048 0.000 1.043 16 N HN 0.642 nan 8.380 nan 0.000 0.553 17 I N -5.536 115.007 120.570 -0.045 0.000 4.655 17 I HA 0.259 4.445 4.170 0.027 0.000 0.333 17 I C 1.194 177.283 176.117 -0.047 0.000 1.312 17 I CA -0.433 60.852 61.300 -0.026 0.000 1.270 17 I CB 0.243 38.231 38.000 -0.020 0.000 1.318 17 I HN 0.103 nan 8.210 nan 0.000 0.456 18 C N 1.096 120.366 119.300 -0.050 0.000 3.030 18 C HA 0.331 4.808 4.460 0.027 0.000 0.232 18 C C 2.648 177.615 174.990 -0.038 0.000 2.248 18 C CA 0.194 59.240 59.018 0.047 0.000 1.528 18 C CB -0.292 27.528 27.740 0.133 0.000 1.255 18 C HN 0.338 nan 8.230 nan 0.000 0.775 19 R N 2.356 122.796 120.500 -0.099 0.000 2.055 19 R HA -0.096 4.260 4.340 0.027 0.000 0.228 19 R C 2.408 178.558 176.300 -0.250 0.000 1.143 19 R CA 2.006 58.000 56.100 -0.176 0.000 0.945 19 R CB -0.599 29.585 30.300 -0.193 0.000 0.841 19 R HN 0.687 nan 8.270 nan 0.000 0.429 20 S N 0.801 116.362 115.700 -0.231 0.000 2.382 20 S HA -0.022 4.464 4.470 0.027 0.000 0.228 20 S C -1.010 173.474 174.600 -0.194 0.000 1.027 20 S CA 0.777 58.837 58.200 -0.234 0.000 0.991 20 S CB -1.162 61.933 63.200 -0.176 0.000 0.823 20 S HN 0.107 nan 8.310 nan 0.000 0.469 21 P HA 0.043 nan 4.420 nan 0.000 0.218 21 P C 1.397 178.600 177.300 -0.162 0.000 1.149 21 P CA 0.873 63.792 63.100 -0.302 0.000 0.817 21 P CB -0.150 31.140 31.700 -0.683 0.000 0.785 22 I N -0.826 119.659 120.570 -0.141 0.000 2.286 22 I HA -0.103 4.084 4.170 0.027 0.000 0.245 22 I C 2.534 178.583 176.117 -0.113 0.000 1.104 22 I CA 1.585 62.841 61.300 -0.074 0.000 1.397 22 I CB -1.159 36.824 38.000 -0.028 0.000 1.072 22 I HN -0.009 nan 8.210 nan 0.000 0.417 23 G N 0.426 109.084 108.800 -0.237 0.000 2.418 23 G HA2 -0.301 3.675 3.960 0.027 0.000 0.217 23 G HA3 -0.301 3.675 3.960 0.027 0.000 0.217 23 G C 1.518 176.439 174.900 0.035 0.000 1.158 23 G CA 0.917 45.871 45.100 -0.243 0.000 0.771 23 G HN 0.484 nan 8.290 nan 0.000 0.545 24 E N 0.192 120.383 120.200 -0.016 0.000 2.038 24 E HA -0.201 4.166 4.350 0.027 0.000 0.195 24 E C 2.599 179.233 176.600 0.055 0.000 1.000 24 E CA 0.870 57.292 56.400 0.037 0.000 0.803 24 E CB -0.070 29.641 29.700 0.019 0.000 0.750 24 E HN 0.183 nan 8.360 nan 0.000 0.448 25 R N 0.301 120.824 120.500 0.038 0.000 2.090 25 R HA -0.027 4.330 4.340 0.027 0.000 0.228 25 R C 2.590 178.930 176.300 0.066 0.000 1.110 25 R CA 0.628 56.761 56.100 0.055 0.000 0.973 25 R CB -0.771 29.561 30.300 0.053 0.000 0.869 25 R HN 0.345 nan 8.270 nan 0.000 0.440 26 L N 0.504 121.766 121.223 0.065 0.000 2.017 26 L HA -0.165 4.191 4.340 0.027 0.000 0.208 26 L C 2.476 179.401 176.870 0.090 0.000 1.073 26 L CA 1.266 56.149 54.840 0.073 0.000 0.745 26 L CB -0.525 41.564 42.059 0.050 0.000 0.894 26 L HN 0.096 nan 8.230 nan 0.000 0.432 27 L N -0.837 120.454 121.223 0.114 0.000 2.083 27 L HA -0.188 4.169 4.340 0.027 0.000 0.209 27 L C 2.838 179.751 176.870 0.071 0.000 1.083 27 L CA 1.126 56.023 54.840 0.095 0.000 0.752 27 L CB -0.431 41.685 42.059 0.095 0.000 0.899 27 L HN 0.204 nan 8.230 nan 0.000 0.433 28 R N -0.456 120.085 120.500 0.070 0.000 2.081 28 R HA -0.166 4.190 4.340 0.027 0.000 0.235 28 R C 2.410 178.744 176.300 0.056 0.000 1.131 28 R CA 1.163 57.300 56.100 0.061 0.000 0.960 28 R CB -0.325 30.012 30.300 0.062 0.000 0.856 28 R HN 0.261 nan 8.270 nan 0.000 0.436 29 R N 0.729 121.264 120.500 0.059 0.000 2.103 29 R HA -0.158 4.198 4.340 0.027 0.000 0.242 29 R C 2.068 178.398 176.300 0.050 0.000 1.142 29 R CA 1.540 57.673 56.100 0.056 0.000 0.960 29 R CB -0.168 30.170 30.300 0.063 0.000 0.858 29 R HN 0.215 nan 8.270 nan 0.000 0.439 30 L N -0.280 120.975 121.223 0.053 0.000 2.249 30 L HA 0.059 4.415 4.340 0.027 0.000 0.207 30 L C 0.500 177.396 176.870 0.044 0.000 1.090 30 L CA 0.444 55.312 54.840 0.047 0.000 0.802 30 L CB 0.291 42.381 42.059 0.052 0.000 0.947 30 L HN 0.088 nan 8.230 nan 0.000 0.453 31 L N -0.006 121.245 121.223 0.047 0.000 2.556 31 L HA 0.279 4.635 4.340 0.027 0.000 0.243 31 L C -1.898 174.999 176.870 0.045 0.000 1.331 31 L CA -1.152 53.715 54.840 0.045 0.000 0.927 31 L CB 0.855 42.943 42.059 0.049 0.000 1.219 31 L HN -0.179 nan 8.230 nan 0.000 0.490 32 P HA -0.118 nan 4.420 nan 0.000 0.222 32 P C 1.372 178.694 177.300 0.036 0.000 1.147 32 P CA 0.921 64.044 63.100 0.038 0.000 0.790 32 P CB 0.280 32.000 31.700 0.033 0.000 0.780 33 S N -2.558 113.163 115.700 0.035 0.000 2.575 33 S HA 0.144 4.630 4.470 0.027 0.000 0.215 33 S C 0.728 175.348 174.600 0.035 0.000 0.966 33 S CA -0.169 58.050 58.200 0.031 0.000 0.911 33 S CB -0.413 62.803 63.200 0.027 0.000 0.780 33 S HN 0.062 nan 8.310 nan 0.000 0.514 34 K N 1.524 121.951 120.400 0.044 0.000 2.118 34 K HA 0.345 4.682 4.320 0.027 0.000 0.254 34 K C -0.540 176.097 176.600 0.062 0.000 0.961 34 K CA -0.691 55.627 56.287 0.053 0.000 0.876 34 K CB 1.215 33.752 32.500 0.063 0.000 1.077 34 K HN 0.046 nan 8.250 nan 0.000 0.440 35 K N 3.392 123.832 120.400 0.067 0.000 2.315 35 K HA 0.175 4.511 4.320 0.027 0.000 0.291 35 K C -0.929 175.779 176.600 0.180 0.000 1.074 35 K CA -0.008 56.336 56.287 0.094 0.000 0.936 35 K CB 0.053 32.576 32.500 0.039 0.000 1.049 35 K HN 0.472 nan 8.250 nan 0.000 0.471 36 I N 4.830 125.495 120.570 0.158 0.000 2.410 36 I HA 0.276 4.462 4.170 0.027 0.000 0.286 36 I C -0.356 175.835 176.117 0.122 0.000 1.009 36 I CA -0.785 60.600 61.300 0.142 0.000 1.111 36 I CB 1.500 39.552 38.000 0.086 0.000 1.262 36 I HN 0.629 nan 8.210 nan 0.000 0.443 37 N N 3.390 122.134 118.700 0.073 0.000 3.038 37 N HA 0.643 5.399 4.740 0.027 0.000 0.307 37 N C -1.117 174.328 175.510 -0.109 0.000 1.441 37 N CA -0.571 52.483 53.050 0.006 0.000 0.772 37 N CB 2.357 40.892 38.487 0.080 0.000 1.651 37 N HN 0.605 nan 8.380 nan 0.000 0.593 38 S N -1.274 114.387 115.700 -0.066 0.000 2.570 38 S HA 0.925 5.411 4.470 0.027 0.000 0.270 38 S C -1.247 173.341 174.600 -0.020 0.000 1.149 38 S CA -0.700 57.465 58.200 -0.058 0.000 0.837 38 S CB 2.180 65.379 63.200 -0.003 0.000 1.124 38 S HN 0.857 nan 8.310 nan 0.000 0.465 39 A N 0.317 123.121 122.820 -0.026 0.000 2.564 39 A HA 0.978 5.314 4.320 0.027 0.000 0.291 39 A C -0.357 177.213 177.584 -0.022 0.000 1.102 39 A CA -0.483 51.566 52.037 0.020 0.000 0.660 39 A CB 0.830 19.883 19.000 0.088 0.000 1.283 39 A HN 1.991 nan 8.150 nan 0.000 0.430 40 G N -0.975 107.827 108.800 0.004 0.000 2.662 40 G HA2 0.624 4.601 3.960 0.027 0.000 0.302 40 G HA3 0.624 4.601 3.960 0.027 0.000 0.302 40 G C 0.501 175.391 174.900 -0.017 0.000 1.389 40 G CA 0.193 45.252 45.100 -0.069 0.000 0.998 40 G HN 1.853 nan 8.290 nan 0.000 0.502 41 V N 0.090 119.945 119.914 -0.098 0.000 2.970 41 V HA 0.296 4.433 4.120 0.027 0.000 0.260 41 V C 1.268 177.373 176.094 0.019 0.000 1.100 41 V CA 1.454 63.746 62.300 -0.013 0.000 1.122 41 V CB -0.135 31.647 31.823 -0.069 0.000 0.721 41 V HN 0.950 nan 8.190 nan 0.000 0.483 42 G N -0.054 108.741 108.800 -0.009 0.000 4.864 42 G HA2 0.641 4.617 3.960 0.027 0.000 0.280 42 G HA3 0.641 4.617 3.960 0.027 0.000 0.280 42 G C 0.180 175.051 174.900 -0.048 0.000 1.239 42 G CA 0.261 45.353 45.100 -0.012 0.000 0.951 42 G HN 0.760 nan 8.290 nan 0.000 0.583 43 A N 0.421 123.216 122.820 -0.042 0.000 2.445 43 A HA 0.576 4.913 4.320 0.027 0.000 0.242 43 A C 0.406 177.922 177.584 -0.112 0.000 1.075 43 A CA -0.078 51.919 52.037 -0.067 0.000 0.777 43 A CB 0.356 19.337 19.000 -0.032 0.000 1.013 43 A HN 0.482 nan 8.150 nan 0.000 0.493 44 L N 3.536 124.653 121.223 -0.176 0.000 2.358 44 L HA 0.168 4.524 4.340 0.027 0.000 0.274 44 L C -0.416 176.328 176.870 -0.209 0.000 1.136 44 L CA -0.563 54.070 54.840 -0.345 0.000 0.970 44 L CB 0.161 41.867 42.059 -0.588 0.000 1.314 44 L HN 0.443 nan 8.230 nan 0.000 0.427 45 V N 3.423 123.280 119.914 -0.095 0.000 2.529 45 V HA -0.015 4.121 4.120 0.027 0.000 0.292 45 V C 0.681 176.840 176.094 0.109 0.000 1.028 45 V CA 0.389 62.691 62.300 0.003 0.000 1.074 45 V CB 0.627 32.450 31.823 -0.000 0.000 0.958 45 V HN 0.843 nan 8.190 nan 0.000 0.481 46 D N 0.608 121.052 120.400 0.073 0.000 2.911 46 D HA -0.170 4.486 4.640 0.027 0.000 0.199 46 D C 0.468 176.841 176.300 0.121 0.000 1.041 46 D CA 1.092 55.135 54.000 0.072 0.000 1.013 46 D CB -1.133 39.703 40.800 0.061 0.000 1.093 46 D HN 0.839 nan 8.370 nan 0.000 0.431 47 H N 0.785 119.846 119.070 -0.015 0.000 2.652 47 H HA 0.261 4.834 4.556 0.028 0.000 0.349 47 H C 0.914 176.264 175.328 0.037 0.000 1.099 47 H CA 0.335 56.392 56.048 0.014 0.000 1.417 47 H CB 0.887 30.665 29.762 0.026 0.000 1.457 47 H HN -0.069 nan 8.280 nan 0.000 0.568 48 T N 1.401 116.030 114.554 0.126 0.000 2.701 48 T HA 0.205 4.571 4.350 0.027 0.000 0.303 48 T C 0.696 175.534 174.700 0.230 0.000 1.030 48 T CA -0.580 61.610 62.100 0.149 0.000 1.010 48 T CB 0.567 69.482 68.868 0.078 0.000 1.007 48 T HN 0.688 nan 8.240 nan 0.000 0.532 49 A N 1.146 124.110 122.820 0.239 0.000 2.466 49 A HA 0.162 4.499 4.320 0.027 0.000 0.238 49 A C 0.627 178.268 177.584 0.095 0.000 1.074 49 A CA -0.467 51.645 52.037 0.125 0.000 0.774 49 A CB -0.081 18.923 19.000 0.007 0.000 1.015 49 A HN 0.900 nan 8.150 nan 0.000 0.498 50 D N 0.714 121.169 120.400 0.092 0.000 2.472 50 D HA -0.064 4.592 4.640 0.027 0.000 0.237 50 D C 1.031 177.348 176.300 0.030 0.000 1.141 50 D CA 0.414 54.483 54.000 0.116 0.000 0.875 50 D CB 0.623 41.552 40.800 0.215 0.000 1.192 50 D HN 0.731 nan 8.370 nan 0.000 0.450 51 E N 1.699 121.902 120.200 0.005 0.000 2.097 51 E HA -0.192 4.175 4.350 0.027 0.000 0.196 51 E C 1.704 178.209 176.600 -0.158 0.000 1.000 51 E CA 1.347 57.714 56.400 -0.056 0.000 0.804 51 E CB 0.132 29.804 29.700 -0.047 0.000 0.740 51 E HN 0.399 nan 8.360 nan 0.000 0.454 52 S N -0.092 115.426 115.700 -0.304 0.000 2.402 52 S HA -0.091 4.396 4.470 0.027 0.000 0.229 52 S C 1.895 176.115 174.600 -0.634 0.000 1.021 52 S CA 0.736 58.539 58.200 -0.662 0.000 0.974 52 S CB -0.092 62.336 63.200 -1.286 0.000 0.800 52 S HN 0.475 nan 8.310 nan 0.000 0.484 53 A N 1.600 124.243 122.820 -0.295 0.000 1.898 53 A HA -0.008 4.329 4.320 0.027 0.000 0.216 53 A C 2.018 179.604 177.584 0.003 0.000 1.181 53 A CA 1.076 53.139 52.037 0.045 0.000 0.620 53 A CB -0.643 18.450 19.000 0.154 0.000 0.819 53 A HN 0.488 nan 8.150 nan 0.000 0.442 54 I N -1.163 119.384 120.570 -0.038 0.000 2.315 54 I HA -0.240 3.947 4.170 0.027 0.000 0.248 54 I C 2.788 178.871 176.117 -0.057 0.000 1.117 54 I CA 1.093 62.375 61.300 -0.030 0.000 1.404 54 I CB -0.367 37.620 38.000 -0.022 0.000 1.071 54 I HN 0.294 nan 8.210 nan 0.000 0.419 55 R N 0.287 120.726 120.500 -0.102 0.000 2.082 55 R HA -0.175 4.181 4.340 0.027 0.000 0.234 55 R C 2.423 178.657 176.300 -0.110 0.000 1.136 55 R CA 1.723 57.757 56.100 -0.109 0.000 0.935 55 R CB -0.693 29.520 30.300 -0.144 0.000 0.842 55 R HN 0.223 nan 8.270 nan 0.000 0.430 56 V N 0.855 120.704 119.914 -0.108 0.000 2.490 56 V HA -0.210 3.927 4.120 0.027 0.000 0.250 56 V C 2.177 178.111 176.094 -0.267 0.000 1.061 56 V CA 1.940 64.162 62.300 -0.129 0.000 1.064 56 V CB -0.295 31.542 31.823 0.023 0.000 0.670 56 V HN 0.457 nan 8.190 nan 0.000 0.461 57 A N -0.579 122.167 122.820 -0.123 0.000 1.841 57 A HA -0.227 4.109 4.320 0.027 0.000 0.214 57 A C 2.080 179.599 177.584 -0.109 0.000 1.195 57 A CA 1.876 53.864 52.037 -0.082 0.000 0.611 57 A CB -0.670 18.369 19.000 0.064 0.000 0.835 57 A HN 0.631 nan 8.150 nan 0.000 0.443 58 E N -0.482 119.677 120.200 -0.069 0.000 2.085 58 E HA -0.230 4.136 4.350 0.027 0.000 0.194 58 E C 2.074 178.627 176.600 -0.079 0.000 0.994 58 E CA 1.391 57.759 56.400 -0.053 0.000 0.801 58 E CB -0.159 29.519 29.700 -0.036 0.000 0.743 58 E HN 0.642 nan 8.360 nan 0.000 0.453 59 K N 0.847 121.180 120.400 -0.112 0.000 2.173 59 K HA -0.171 4.165 4.320 0.027 0.000 0.207 59 K C 1.200 177.717 176.600 -0.138 0.000 1.046 59 K CA 1.353 57.570 56.287 -0.116 0.000 0.929 59 K CB 0.031 32.453 32.500 -0.130 0.000 0.720 59 K HN 0.052 nan 8.250 nan 0.000 0.453 60 N N -0.495 118.072 118.700 -0.221 0.000 2.235 60 N HA 0.042 4.798 4.740 0.027 0.000 0.209 60 N C 0.177 175.659 175.510 -0.047 0.000 1.122 60 N CA 0.750 53.686 53.050 -0.191 0.000 0.845 60 N CB 1.177 39.372 38.487 -0.486 0.000 1.004 60 N HN 0.454 nan 8.380 nan 0.000 0.499 61 G N 1.360 110.140 108.800 -0.034 0.000 2.143 61 G HA2 -0.259 3.718 3.960 0.027 0.000 0.248 61 G HA3 -0.259 3.718 3.960 0.027 0.000 0.248 61 G C -0.273 174.653 174.900 0.043 0.000 0.991 61 G CA 0.014 45.121 45.100 0.011 0.000 0.689 61 G HN 0.303 nan 8.290 nan 0.000 0.522 62 L N 0.600 121.855 121.223 0.053 0.000 2.307 62 L HA 0.783 5.140 4.340 0.027 0.000 0.284 62 L C 0.430 177.339 176.870 0.066 0.000 1.023 62 L CA -1.106 53.793 54.840 0.098 0.000 0.810 62 L CB 1.591 43.775 42.059 0.208 0.000 1.231 62 L HN 0.437 nan 8.230 nan 0.000 0.423 63 C N 5.966 125.303 119.300 0.062 0.000 2.273 63 C HA 0.472 4.948 4.460 0.027 0.000 0.328 63 C C 0.875 175.896 174.990 0.052 0.000 1.275 63 C CA -0.645 58.401 59.018 0.047 0.000 1.704 63 C CB -0.038 27.727 27.740 0.041 0.000 2.326 63 C HN 0.864 nan 8.230 nan 0.000 0.517 64 L N 4.685 125.935 121.223 0.045 0.000 2.667 64 L HA 0.311 4.667 4.340 0.027 0.000 0.232 64 L C 1.156 178.069 176.870 0.071 0.000 1.138 64 L CA 0.681 55.547 54.840 0.043 0.000 0.921 64 L CB -0.816 41.253 42.059 0.016 0.000 1.180 64 L HN 0.655 nan 8.230 nan 0.000 0.487 65 K N -0.391 120.045 120.400 0.061 0.000 2.382 65 K HA 0.397 4.734 4.320 0.027 0.000 0.275 65 K C 1.207 177.851 176.600 0.075 0.000 1.009 65 K CA 0.697 57.021 56.287 0.062 0.000 0.970 65 K CB 0.250 32.775 32.500 0.041 0.000 0.934 65 K HN 0.204 nan 8.250 nan 0.000 0.479 66 G N 1.253 110.097 108.800 0.072 0.000 2.175 66 G HA2 -0.281 3.695 3.960 0.027 0.000 0.244 66 G HA3 -0.281 3.695 3.960 0.027 0.000 0.244 66 G C -0.094 174.850 174.900 0.072 0.000 0.982 66 G CA 0.390 45.526 45.100 0.059 0.000 0.641 66 G HN 0.816 nan 8.290 nan 0.000 0.527 67 H N 0.793 119.875 119.070 0.021 0.000 2.707 67 H HA 0.647 5.219 4.556 0.027 0.000 0.359 67 H C 0.500 175.842 175.328 0.023 0.000 1.113 67 H CA 0.534 56.595 56.048 0.022 0.000 1.422 67 H CB 0.503 30.278 29.762 0.023 0.000 1.443 67 H HN 0.459 nan 8.280 nan 0.000 0.591 68 R N 3.453 123.427 120.500 -0.877 0.000 2.515 68 R HA 0.356 4.712 4.340 0.027 0.000 0.291 68 R C -0.764 175.167 176.300 -0.614 0.000 1.046 68 R CA -0.677 55.116 56.100 -0.511 0.000 0.914 68 R CB 0.998 31.160 30.300 -0.231 0.000 1.191 68 R HN 0.923 nan 8.270 nan 0.000 0.435 69 G N 2.423 111.067 108.800 -0.261 0.000 2.305 69 G HA2 0.175 4.151 3.960 0.027 0.000 0.243 69 G HA3 0.175 4.151 3.960 0.027 0.000 0.243 69 G C -0.654 174.203 174.900 -0.073 0.000 1.288 69 G CA 0.359 45.419 45.100 -0.068 0.000 0.901 69 G HN 0.521 nan 8.290 nan 0.000 0.516 70 T N 1.874 116.403 114.554 -0.042 0.000 2.886 70 T HA 0.378 4.745 4.350 0.027 0.000 0.292 70 T C -0.085 174.615 174.700 -0.000 0.000 1.012 70 T CA -0.750 61.333 62.100 -0.028 0.000 0.982 70 T CB 1.923 70.773 68.868 -0.031 0.000 1.018 70 T HN 0.563 nan 8.240 nan 0.000 0.451 71 K N 2.476 122.875 120.400 -0.001 0.000 2.276 71 K HA 0.399 4.735 4.320 0.027 0.000 0.283 71 K C -0.758 175.866 176.600 0.040 0.000 1.044 71 K CA -0.770 55.528 56.287 0.019 0.000 0.944 71 K CB 0.086 32.586 32.500 0.000 0.000 1.012 71 K HN 0.481 nan 8.250 nan 0.000 0.472 72 F N 4.277 124.192 119.950 -0.059 0.000 2.495 72 F HA 0.302 4.846 4.527 0.027 0.000 0.365 72 F C 0.043 175.822 175.800 -0.036 0.000 1.090 72 F CA 0.531 58.495 58.000 -0.060 0.000 1.235 72 F CB 0.501 39.449 39.000 -0.086 0.000 1.119 72 F HN 0.673 nan 8.300 nan 0.000 0.562 73 T N 0.765 114.755 114.554 -0.940 0.000 2.864 73 T HA 0.301 4.667 4.350 0.027 0.000 0.299 73 T C 0.691 174.883 174.700 -0.845 0.000 1.166 73 T CA -0.176 61.530 62.100 -0.656 0.000 1.007 73 T CB 1.145 69.836 68.868 -0.294 0.000 1.219 73 T HN 0.640 nan 8.240 nan 0.000 0.506 74 S N 1.070 116.521 115.700 -0.415 0.000 2.383 74 S HA -0.087 4.399 4.470 0.027 0.000 0.229 74 S C 2.370 176.855 174.600 -0.191 0.000 1.030 74 S CA 1.021 59.075 58.200 -0.243 0.000 1.002 74 S CB -1.179 61.970 63.200 -0.086 0.000 0.829 74 S HN 1.173 nan 8.310 nan 0.000 0.467 75 A N 1.773 124.490 122.820 -0.171 0.000 1.902 75 A HA 0.098 4.435 4.320 0.027 0.000 0.217 75 A C 2.237 179.766 177.584 -0.092 0.000 1.181 75 A CA 1.529 53.504 52.037 -0.104 0.000 0.623 75 A CB -0.887 18.062 19.000 -0.083 0.000 0.818 75 A HN 0.535 nan 8.150 nan 0.000 0.443 76 L N -0.163 120.969 121.223 -0.152 0.000 2.046 76 L HA -0.038 4.318 4.340 0.027 0.000 0.208 76 L C 2.628 179.530 176.870 0.053 0.000 1.077 76 L CA 2.095 56.900 54.840 -0.058 0.000 0.747 76 L CB -0.785 41.190 42.059 -0.140 0.000 0.896 76 L HN 0.338 nan 8.230 nan 0.000 0.432 77 A N -0.642 122.130 122.820 -0.080 0.000 2.024 77 A HA -0.256 4.081 4.320 0.027 0.000 0.220 77 A C 2.475 180.151 177.584 0.153 0.000 1.164 77 A CA 1.673 53.771 52.037 0.101 0.000 0.643 77 A CB -0.664 18.390 19.000 0.090 0.000 0.806 77 A HN 0.490 nan 8.150 nan 0.000 0.451 78 R N -0.383 120.155 120.500 0.063 0.000 2.193 78 R HA -0.126 4.230 4.340 0.027 0.000 0.229 78 R C 1.633 177.943 176.300 0.017 0.000 1.110 78 R CA 1.527 57.649 56.100 0.036 0.000 0.988 78 R CB -0.155 30.145 30.300 -0.002 0.000 0.871 78 R HN 0.711 nan 8.270 nan 0.000 0.458 79 Q N -1.327 118.482 119.800 0.016 0.000 2.360 79 Q HA 0.052 4.408 4.340 0.027 0.000 0.202 79 Q C -0.816 174.903 176.000 -0.468 0.000 0.915 79 Q CA 0.261 55.937 55.803 -0.211 0.000 0.943 79 Q CB 0.604 29.165 28.738 -0.294 0.000 1.064 79 Q HN 0.262 nan 8.270 nan 0.000 0.511 80 Y N -0.685 119.630 120.300 0.024 0.000 2.462 80 Y HA 0.201 4.766 4.550 0.026 0.000 0.346 80 Y C 0.472 176.409 175.900 0.061 0.000 0.976 80 Y CA -1.139 56.986 58.100 0.040 0.000 1.044 80 Y CB 1.561 40.047 38.460 0.043 0.000 1.230 80 Y HN -0.088 nan 8.280 nan 0.000 0.455 81 D N 1.473 122.002 120.400 0.215 0.000 2.333 81 D HA 0.068 4.724 4.640 0.027 0.000 0.208 81 D C -0.474 176.027 176.300 0.336 0.000 0.984 81 D CA 0.928 55.064 54.000 0.227 0.000 0.873 81 D CB 0.745 41.666 40.800 0.202 0.000 0.935 81 D HN 0.242 nan 8.370 nan 0.000 0.521 82 L N 0.569 121.926 121.223 0.223 0.000 2.543 82 L HA 0.320 4.676 4.340 0.027 0.000 0.265 82 L C -2.063 174.778 176.870 -0.048 0.000 0.945 82 L CA -0.696 54.163 54.840 0.032 0.000 0.869 82 L CB 1.899 43.845 42.059 -0.188 0.000 1.294 82 L HN -0.342 nan 8.230 nan 0.000 0.405 83 L N 5.471 126.643 121.223 -0.085 0.000 2.307 83 L HA 0.615 4.972 4.340 0.027 0.000 0.284 83 L C -0.791 175.960 176.870 -0.197 0.000 1.023 83 L CA -0.176 54.596 54.840 -0.113 0.000 0.810 83 L CB 1.679 43.708 42.059 -0.051 0.000 1.231 83 L HN 0.505 nan 8.230 nan 0.000 0.423 84 L N 4.491 125.598 121.223 -0.193 0.000 2.343 84 L HA 0.669 5.026 4.340 0.027 0.000 0.278 84 L C -0.385 176.461 176.870 -0.040 0.000 0.996 84 L CA -0.901 53.849 54.840 -0.150 0.000 0.831 84 L CB 1.811 43.737 42.059 -0.221 0.000 1.232 84 L HN 0.429 nan 8.230 nan 0.000 0.413 85 V N 1.118 121.007 119.914 -0.042 0.000 2.769 85 V HA 0.459 4.595 4.120 0.027 0.000 0.312 85 V C 0.796 176.923 176.094 0.055 0.000 1.058 85 V CA -0.817 61.446 62.300 -0.063 0.000 0.952 85 V CB 2.247 34.008 31.823 -0.103 0.000 1.019 85 V HN 0.717 nan 8.190 nan 0.000 0.445 86 M N 1.029 120.700 119.600 0.119 0.000 2.287 86 M HA 0.311 4.808 4.480 0.027 0.000 0.266 86 M C 0.732 177.057 176.300 0.042 0.000 1.079 86 M CA 1.213 56.571 55.300 0.097 0.000 1.146 86 M CB -0.782 31.859 32.600 0.068 0.000 1.374 86 M HN 0.855 nan 8.290 nan 0.000 0.435 87 E N -1.352 118.900 120.200 0.087 0.000 2.277 87 E HA 0.210 4.576 4.350 0.027 0.000 0.266 87 E C -0.019 176.482 176.600 -0.164 0.000 0.901 87 E CA -0.540 55.746 56.400 -0.190 0.000 0.782 87 E CB 1.597 31.024 29.700 -0.455 0.000 1.228 87 E HN 0.020 nan 8.360 nan 0.000 0.424 88 Y N 1.198 121.451 120.300 -0.079 0.000 2.114 88 Y HA -0.309 4.250 4.550 0.015 0.000 0.282 88 Y C 2.743 178.600 175.900 -0.071 0.000 1.165 88 Y CA 2.125 60.193 58.100 -0.054 0.000 1.148 88 Y CB -0.478 37.951 38.460 -0.052 0.000 0.972 88 Y HN 0.562 nan 8.280 nan 0.000 0.504 89 S N -1.124 114.588 115.700 0.020 0.000 2.419 89 S HA -0.280 4.206 4.470 0.027 0.000 0.235 89 S C 1.546 176.126 174.600 -0.033 0.000 1.019 89 S CA 1.762 59.935 58.200 -0.045 0.000 0.982 89 S CB -1.032 62.097 63.200 -0.118 0.000 0.789 89 S HN 0.657 nan 8.310 nan 0.000 0.490 90 H N 1.220 120.272 119.070 -0.030 0.000 2.423 90 H HA 0.148 4.719 4.556 0.025 0.000 0.297 90 H C 2.016 177.292 175.328 -0.085 0.000 1.075 90 H CA 1.251 57.248 56.048 -0.085 0.000 1.342 90 H CB -0.218 29.466 29.762 -0.130 0.000 1.395 90 H HN 0.297 nan 8.280 nan 0.000 0.530 91 L N 0.322 121.589 121.223 0.073 0.000 2.042 91 L HA -0.187 4.169 4.340 0.027 0.000 0.210 91 L C 2.406 179.298 176.870 0.037 0.000 1.076 91 L CA 1.158 56.022 54.840 0.039 0.000 0.749 91 L CB -0.184 41.913 42.059 0.063 0.000 0.893 91 L HN 0.244 nan 8.230 nan 0.000 0.432 92 E N -0.037 120.190 120.200 0.045 0.000 2.208 92 E HA -0.168 4.199 4.350 0.027 0.000 0.193 92 E C 2.177 178.799 176.600 0.036 0.000 0.988 92 E CA 0.932 57.354 56.400 0.038 0.000 0.828 92 E CB 0.070 29.790 29.700 0.033 0.000 0.763 92 E HN 0.417 nan 8.360 nan 0.000 0.478 93 Q N -0.537 119.286 119.800 0.037 0.000 2.172 93 Q HA -0.049 4.307 4.340 0.027 0.000 0.200 93 Q C 1.773 177.791 176.000 0.029 0.000 0.964 93 Q CA 0.765 56.590 55.803 0.038 0.000 0.855 93 Q CB 0.087 28.854 28.738 0.048 0.000 0.918 93 Q HN 0.302 nan 8.270 nan 0.000 0.444 94 I N 0.326 120.886 120.570 -0.016 0.000 2.252 94 I HA -0.209 3.978 4.170 0.027 0.000 0.245 94 I C 2.105 178.266 176.117 0.073 0.000 1.102 94 I CA 1.235 62.538 61.300 0.005 0.000 1.385 94 I CB -1.202 36.758 38.000 -0.066 0.000 1.064 94 I HN 0.079 nan 8.210 nan 0.000 0.414 95 S N 0.366 116.096 115.700 0.050 0.000 2.383 95 S HA -0.210 4.276 4.470 0.027 0.000 0.229 95 S C 2.132 176.767 174.600 0.059 0.000 1.030 95 S CA 1.366 59.598 58.200 0.053 0.000 1.002 95 S CB -0.308 62.917 63.200 0.041 0.000 0.829 95 S HN 0.400 nan 8.310 nan 0.000 0.467 96 R N 0.473 121.008 120.500 0.059 0.000 2.093 96 R HA 0.116 4.472 4.340 0.027 0.000 0.224 96 R C 1.968 178.310 176.300 0.072 0.000 1.101 96 R CA 1.081 57.214 56.100 0.056 0.000 0.979 96 R CB -0.130 30.200 30.300 0.049 0.000 0.877 96 R HN 0.386 nan 8.270 nan 0.000 0.441 97 I N -0.247 120.387 120.570 0.107 0.000 2.628 97 I HA 0.078 4.265 4.170 0.027 0.000 0.255 97 I C 0.591 176.787 176.117 0.130 0.000 1.119 97 I CA 0.459 61.840 61.300 0.135 0.000 1.448 97 I CB 0.431 38.571 38.000 0.234 0.000 1.133 97 I HN 0.079 nan 8.210 nan 0.000 0.438 98 A N 0.703 123.624 122.820 0.168 0.000 3.082 98 A HA 0.471 4.808 4.320 0.027 0.000 0.328 98 A C -2.034 175.615 177.584 0.108 0.000 1.089 98 A CA -1.032 51.089 52.037 0.139 0.000 0.802 98 A CB -0.126 19.006 19.000 0.219 0.000 1.138 98 A HN -0.044 nan 8.150 nan 0.000 0.474 99 P HA -0.172 nan 4.420 nan 0.000 0.216 99 P C 0.969 178.303 177.300 0.057 0.000 1.150 99 P CA 1.416 64.550 63.100 0.058 0.000 0.843 99 P CB 0.373 32.099 31.700 0.044 0.000 0.787 100 E N -1.401 118.832 120.200 0.055 0.000 2.482 100 E HA 0.072 4.439 4.350 0.027 0.000 0.196 100 E C 1.742 178.381 176.600 0.065 0.000 1.047 100 E CA 0.525 56.956 56.400 0.051 0.000 0.869 100 E CB -0.359 29.364 29.700 0.039 0.000 0.836 100 E HN 0.167 nan 8.360 nan 0.000 0.520 101 A N 0.046 122.918 122.820 0.086 0.000 2.197 101 A HA 0.106 4.442 4.320 0.027 0.000 0.210 101 A C 1.856 179.493 177.584 0.088 0.000 1.180 101 A CA 0.041 52.141 52.037 0.107 0.000 0.846 101 A CB 0.103 19.203 19.000 0.166 0.000 0.884 101 A HN -0.012 nan 8.150 nan 0.000 0.487 102 R N 0.831 121.375 120.500 0.073 0.000 2.127 102 R HA -0.104 4.252 4.340 0.027 0.000 0.238 102 R C 1.849 178.177 176.300 0.046 0.000 1.134 102 R CA 1.807 57.938 56.100 0.052 0.000 0.975 102 R CB -1.155 29.173 30.300 0.048 0.000 0.865 102 R HN 0.364 nan 8.270 nan 0.000 0.447 103 G N 0.078 108.911 108.800 0.055 0.000 2.679 103 G HA2 -0.187 3.790 3.960 0.027 0.000 0.212 103 G HA3 -0.187 3.790 3.960 0.027 0.000 0.212 103 G C 0.641 175.585 174.900 0.073 0.000 1.137 103 G CA 0.768 45.903 45.100 0.059 0.000 0.787 103 G HN 0.556 nan 8.290 nan 0.000 0.534 104 K N -0.362 120.083 120.400 0.075 0.000 2.592 104 K HA 0.265 4.601 4.320 0.027 0.000 0.203 104 K C -0.496 176.114 176.600 0.017 0.000 1.070 104 K CA -0.319 56.022 56.287 0.091 0.000 1.062 104 K CB 0.508 33.099 32.500 0.151 0.000 0.814 104 K HN -0.037 nan 8.250 nan 0.000 0.502 105 T N 1.850 116.402 114.554 -0.004 0.000 2.824 105 T HA 0.548 4.915 4.350 0.027 0.000 0.280 105 T C -0.532 174.129 174.700 -0.065 0.000 0.995 105 T CA -0.415 61.656 62.100 -0.047 0.000 1.009 105 T CB 1.210 70.058 68.868 -0.032 0.000 0.955 105 T HN 0.163 nan 8.240 nan 0.000 0.452 106 M N 2.054 121.594 119.600 -0.100 0.000 2.618 106 M HA 0.484 4.981 4.480 0.027 0.000 0.281 106 M C -0.980 175.305 176.300 -0.026 0.000 1.267 106 M CA -0.964 54.297 55.300 -0.065 0.000 0.845 106 M CB 1.957 34.517 32.600 -0.066 0.000 1.732 106 M HN 0.316 nan 8.290 nan 0.000 0.461 107 L N 1.015 122.250 121.223 0.020 0.000 2.456 107 L HA 0.100 4.456 4.340 0.027 0.000 0.272 107 L C 0.850 177.841 176.870 0.202 0.000 1.189 107 L CA 0.144 55.004 54.840 0.033 0.000 0.846 107 L CB 0.281 42.285 42.059 -0.093 0.000 1.111 107 L HN 0.664 nan 8.230 nan 0.000 0.475 108 F N 1.853 121.837 119.950 0.056 0.000 2.134 108 F HA -0.098 4.445 4.527 0.027 0.000 0.299 108 F C 1.895 177.882 175.800 0.311 0.000 1.097 108 F CA 1.692 59.783 58.000 0.152 0.000 1.264 108 F CB 0.108 39.120 39.000 0.019 0.000 1.001 108 F HN 0.536 nan 8.300 nan 0.000 0.479 109 G N -2.360 106.622 108.800 0.304 0.000 3.591 109 G HA2 -0.057 3.920 3.960 0.027 0.000 0.282 109 G HA3 -0.057 3.920 3.960 0.027 0.000 0.282 109 G C 0.822 175.700 174.900 -0.038 0.000 1.238 109 G CA 0.093 45.283 45.100 0.151 0.000 0.993 109 G HN 0.502 nan 8.290 nan 0.000 0.542 110 H N -0.391 118.548 119.070 -0.218 0.000 2.390 110 H HA -0.159 4.408 4.556 0.018 0.000 0.298 110 H C 1.535 176.448 175.328 -0.692 0.000 1.106 110 H CA 1.788 57.500 56.048 -0.559 0.000 1.297 110 H CB 0.020 29.267 29.762 -0.858 0.000 1.375 110 H HN 0.570 nan 8.280 nan 0.000 0.509 111 W N 0.392 121.518 121.300 -0.289 0.000 3.256 111 W HA 0.226 4.910 4.660 0.039 0.000 0.269 111 W C -0.160 176.233 176.519 -0.210 0.000 1.310 111 W CA -0.490 56.668 57.345 -0.312 0.000 1.673 111 W CB 0.348 29.559 29.460 -0.414 0.000 1.115 111 W HN 0.002 nan 8.180 nan 0.000 0.686 112 L N 0.707 121.915 121.223 -0.024 0.000 2.379 112 L HA 0.196 4.552 4.340 0.027 0.000 0.269 112 L C 1.288 178.131 176.870 -0.045 0.000 1.084 112 L CA -0.813 54.022 54.840 -0.008 0.000 0.802 112 L CB 0.875 42.941 42.059 0.012 0.000 1.175 112 L HN -0.165 nan 8.230 nan 0.000 0.448 113 D N 0.226 120.614 120.400 -0.021 0.000 2.106 113 D HA -0.136 4.520 4.640 0.027 0.000 0.191 113 D C 0.901 177.186 176.300 -0.025 0.000 0.997 113 D CA 1.392 55.377 54.000 -0.025 0.000 0.834 113 D CB 0.182 40.977 40.800 -0.010 0.000 0.956 113 D HN 0.403 nan 8.370 nan 0.000 0.448 114 S N -0.426 115.268 115.700 -0.009 0.000 2.480 114 S HA 0.191 4.678 4.470 0.027 0.000 0.286 114 S C 0.814 175.411 174.600 -0.005 0.000 1.180 114 S CA -0.619 57.584 58.200 0.007 0.000 1.075 114 S CB 1.031 64.241 63.200 0.017 0.000 0.996 114 S HN -0.027 nan 8.310 nan 0.000 0.487 115 K N 2.583 122.979 120.400 -0.007 0.000 2.352 115 K HA 0.131 4.467 4.320 0.027 0.000 0.194 115 K C 0.408 176.946 176.600 -0.103 0.000 1.038 115 K CA 0.122 56.360 56.287 -0.082 0.000 1.023 115 K CB 0.252 32.657 32.500 -0.160 0.000 0.840 115 K HN 0.648 nan 8.250 nan 0.000 0.519 116 E N 1.940 122.101 120.200 -0.065 0.000 2.259 116 E HA 0.099 4.466 4.350 0.027 0.000 0.281 116 E C -0.652 175.929 176.600 -0.031 0.000 1.027 116 E CA -0.444 55.904 56.400 -0.087 0.000 0.838 116 E CB 0.637 30.337 29.700 -0.000 0.000 1.066 116 E HN -0.038 nan 8.360 nan 0.000 0.401 117 I N 7.029 127.578 120.570 -0.035 0.000 2.291 117 I HA 0.233 4.419 4.170 0.027 0.000 0.292 117 I C -2.092 173.992 176.117 -0.055 0.000 1.064 117 I CA -2.480 58.798 61.300 -0.036 0.000 1.269 117 I CB 0.143 38.112 38.000 -0.052 0.000 1.418 117 I HN 0.401 nan 8.210 nan 0.000 0.485 118 P HA 0.051 nan 4.420 nan 0.000 0.271 118 P C -0.335 176.914 177.300 -0.085 0.000 1.233 118 P CA -0.247 62.817 63.100 -0.060 0.000 0.789 118 P CB 0.700 32.368 31.700 -0.053 0.000 0.951 119 D N 1.493 121.850 120.400 -0.072 0.000 2.316 119 D HA 0.126 4.782 4.640 0.027 0.000 0.245 119 D C -1.631 174.605 176.300 -0.108 0.000 1.171 119 D CA -1.936 52.025 54.000 -0.065 0.000 0.856 119 D CB 0.500 41.291 40.800 -0.014 0.000 1.090 119 D HN 0.162 nan 8.370 nan 0.000 0.476 120 P HA 0.016 nan 4.420 nan 0.000 0.257 120 P C 0.054 177.220 177.300 -0.224 0.000 1.241 120 P CA -0.322 62.493 63.100 -0.476 0.000 0.816 120 P CB -0.084 30.915 31.700 -1.168 0.000 1.150 121 Y N 3.235 123.473 120.300 -0.103 0.000 2.805 121 Y HA -0.066 4.500 4.550 0.028 0.000 0.331 121 Y C 1.375 177.350 175.900 0.125 0.000 1.241 121 Y CA 0.351 58.514 58.100 0.104 0.000 1.546 121 Y CB -0.163 38.336 38.460 0.065 0.000 1.248 121 Y HN -0.004 nan 8.280 nan 0.000 0.559 122 R N 1.163 121.581 120.500 -0.138 0.000 3.840 122 R HA -0.256 4.101 4.340 0.027 0.000 0.464 122 R C -0.135 176.175 176.300 0.017 0.000 0.986 122 R CA 1.219 57.197 56.100 -0.203 0.000 1.305 122 R CB -1.877 28.214 30.300 -0.349 0.000 1.950 122 R HN 0.635 nan 8.270 nan 0.000 0.526 123 M N 0.454 120.154 119.600 0.166 0.000 2.219 123 M HA 0.250 4.747 4.480 0.027 0.000 0.280 123 M C 1.286 177.734 176.300 0.246 0.000 1.189 123 M CA -0.186 55.203 55.300 0.148 0.000 1.010 123 M CB 0.935 33.572 32.600 0.062 0.000 1.422 123 M HN 0.158 nan 8.290 nan 0.000 0.504 124 S N -0.608 115.193 115.700 0.167 0.000 2.634 124 S HA 0.094 4.580 4.470 0.027 0.000 0.261 124 S C 0.343 175.088 174.600 0.242 0.000 1.271 124 S CA -0.650 57.636 58.200 0.143 0.000 0.985 124 S CB 0.457 63.704 63.200 0.079 0.000 0.968 124 S HN 0.611 nan 8.310 nan 0.000 0.568 125 D N 0.994 121.473 120.400 0.132 0.000 2.178 125 D HA -0.120 4.537 4.640 0.027 0.000 0.201 125 D C 2.091 178.494 176.300 0.173 0.000 0.980 125 D CA 1.499 55.575 54.000 0.127 0.000 0.842 125 D CB -0.290 40.526 40.800 0.027 0.000 0.948 125 D HN 0.856 nan 8.370 nan 0.000 0.472 126 E N 1.092 121.364 120.200 0.120 0.000 2.208 126 E HA -0.075 4.291 4.350 0.027 0.000 0.193 126 E C 1.910 178.570 176.600 0.099 0.000 0.988 126 E CA 0.940 57.395 56.400 0.093 0.000 0.828 126 E CB -0.218 29.516 29.700 0.057 0.000 0.763 126 E HN 0.145 nan 8.360 nan 0.000 0.478 127 A N 0.753 123.638 122.820 0.108 0.000 1.930 127 A HA -0.037 4.300 4.320 0.027 0.000 0.217 127 A C 1.933 179.514 177.584 -0.006 0.000 1.175 127 A CA 0.922 52.978 52.037 0.032 0.000 0.627 127 A CB -0.828 18.165 19.000 -0.012 0.000 0.815 127 A HN 0.238 nan 8.150 nan 0.000 0.443 128 F N 0.522 120.495 119.950 0.039 0.000 2.206 128 F HA -0.129 4.416 4.527 0.029 0.000 0.298 128 F C 2.138 177.986 175.800 0.080 0.000 1.090 128 F CA 1.499 59.532 58.000 0.056 0.000 1.323 128 F CB -0.127 38.898 39.000 0.042 0.000 1.028 128 F HN 0.201 nan 8.300 nan 0.000 0.492 129 D N -0.585 119.949 120.400 0.223 0.000 2.123 129 D HA -0.200 4.457 4.640 0.027 0.000 0.196 129 D C 2.394 178.789 176.300 0.157 0.000 0.992 129 D CA 1.688 55.781 54.000 0.154 0.000 0.833 129 D CB -0.596 40.261 40.800 0.095 0.000 0.954 129 D HN 0.208 nan 8.370 nan 0.000 0.455 130 S N -0.019 115.743 115.700 0.103 0.000 2.345 130 S HA -0.112 4.374 4.470 0.027 0.000 0.220 130 S C 2.223 176.857 174.600 0.056 0.000 1.031 130 S CA 1.051 59.291 58.200 0.068 0.000 0.996 130 S CB -0.301 62.918 63.200 0.032 0.000 0.882 130 S HN 0.037 nan 8.310 nan 0.000 0.445 131 V N 0.965 120.889 119.914 0.017 0.000 2.332 131 V HA -0.142 3.994 4.120 0.027 0.000 0.248 131 V C 2.096 178.211 176.094 0.034 0.000 1.055 131 V CA 2.171 64.458 62.300 -0.022 0.000 1.038 131 V CB -1.029 30.712 31.823 -0.136 0.000 0.651 131 V HN 0.679 nan 8.190 nan 0.000 0.450 132 Y N 0.803 121.110 120.300 0.012 0.000 2.128 132 Y HA -0.343 4.225 4.550 0.029 0.000 0.284 132 Y C 2.829 178.754 175.900 0.042 0.000 1.154 132 Y CA 2.480 60.602 58.100 0.037 0.000 1.149 132 Y CB -0.246 38.254 38.460 0.066 0.000 0.976 132 Y HN 0.281 nan 8.280 nan 0.000 0.505 133 Q N 0.014 119.932 119.800 0.197 0.000 2.084 133 Q HA -0.209 4.148 4.340 0.027 0.000 0.202 133 Q C 2.211 178.227 176.000 0.025 0.000 0.978 133 Q CA 2.071 57.945 55.803 0.119 0.000 0.844 133 Q CB -0.302 28.514 28.738 0.131 0.000 0.898 133 Q HN 0.640 nan 8.270 nan 0.000 0.426 134 L N 0.316 121.553 121.223 0.023 0.000 2.046 134 L HA -0.223 4.133 4.340 0.027 0.000 0.208 134 L C 2.485 179.379 176.870 0.042 0.000 1.077 134 L CA 0.950 55.808 54.840 0.029 0.000 0.747 134 L CB -0.384 41.688 42.059 0.021 0.000 0.896 134 L HN 0.332 nan 8.230 nan 0.000 0.432 135 L N -0.440 120.763 121.223 -0.033 0.000 2.083 135 L HA -0.233 4.124 4.340 0.027 0.000 0.209 135 L C 2.604 179.500 176.870 0.043 0.000 1.083 135 L CA 1.304 56.136 54.840 -0.013 0.000 0.752 135 L CB -0.365 41.554 42.059 -0.234 0.000 0.899 135 L HN 0.364 nan 8.230 nan 0.000 0.433 136 E N -0.088 120.030 120.200 -0.138 0.000 2.046 136 E HA -0.285 4.082 4.350 0.027 0.000 0.190 136 E C 2.199 178.814 176.600 0.025 0.000 0.982 136 E CA 1.130 57.464 56.400 -0.109 0.000 0.800 136 E CB 0.018 29.609 29.700 -0.182 0.000 0.756 136 E HN 0.414 nan 8.360 nan 0.000 0.449 137 Q N -0.038 119.786 119.800 0.040 0.000 2.084 137 Q HA -0.167 4.189 4.340 0.027 0.000 0.202 137 Q C 2.053 178.104 176.000 0.084 0.000 0.978 137 Q CA 1.473 57.309 55.803 0.055 0.000 0.844 137 Q CB -0.191 28.576 28.738 0.049 0.000 0.898 137 Q HN 0.345 nan 8.270 nan 0.000 0.426 138 A N 0.019 122.925 122.820 0.143 0.000 1.933 138 A HA -0.162 4.175 4.320 0.027 0.000 0.218 138 A C 2.241 179.923 177.584 0.163 0.000 1.175 138 A CA 1.759 53.908 52.037 0.187 0.000 0.628 138 A CB -0.605 18.599 19.000 0.341 0.000 0.814 138 A HN 0.427 nan 8.150 nan 0.000 0.444 139 S N -0.203 115.617 115.700 0.201 0.000 2.368 139 S HA -0.148 4.338 4.470 0.027 0.000 0.225 139 S C 1.945 176.608 174.600 0.105 0.000 1.030 139 S CA 1.635 59.924 58.200 0.149 0.000 0.999 139 S CB -0.241 63.081 63.200 0.202 0.000 0.844 139 S HN 0.635 nan 8.310 nan 0.000 0.459 140 K N 0.953 121.396 120.400 0.072 0.000 2.063 140 K HA -0.053 4.283 4.320 0.027 0.000 0.208 140 K C 2.384 178.981 176.600 -0.006 0.000 1.048 140 K CA 1.154 57.461 56.287 0.033 0.000 0.928 140 K CB -0.146 32.367 32.500 0.021 0.000 0.713 140 K HN 0.253 nan 8.250 nan 0.000 0.442 141 R N -0.582 119.904 120.500 -0.024 0.000 2.090 141 R HA -0.100 4.256 4.340 0.027 0.000 0.228 141 R C 2.069 178.215 176.300 -0.255 0.000 1.110 141 R CA 1.334 57.338 56.100 -0.160 0.000 0.973 141 R CB -0.250 29.967 30.300 -0.137 0.000 0.869 141 R HN 0.323 nan 8.270 nan 0.000 0.440 142 W N 0.926 122.178 121.300 -0.079 0.000 2.374 142 W HA -0.131 4.538 4.660 0.016 0.000 0.288 142 W C 2.461 178.907 176.519 -0.121 0.000 1.218 142 W CA 1.043 58.342 57.345 -0.076 0.000 1.245 142 W CB -0.016 29.367 29.460 -0.130 0.000 1.126 142 W HN 0.182 nan 8.180 nan 0.000 0.545 143 A N 0.040 122.939 122.820 0.133 0.000 1.929 143 A HA -0.186 4.151 4.320 0.027 0.000 0.216 143 A C 1.659 179.246 177.584 0.004 0.000 1.176 143 A CA 1.621 53.700 52.037 0.070 0.000 0.628 143 A CB -0.669 18.361 19.000 0.051 0.000 0.816 143 A HN 0.352 nan 8.150 nan 0.000 0.444 144 E N -0.120 120.039 120.200 -0.068 0.000 2.118 144 E HA -0.180 4.187 4.350 0.027 0.000 0.195 144 E C 1.876 178.385 176.600 -0.151 0.000 0.992 144 E CA 1.156 57.483 56.400 -0.121 0.000 0.804 144 E CB -0.027 29.563 29.700 -0.183 0.000 0.741 144 E HN 0.341 nan 8.360 nan 0.000 0.458 145 K N 0.413 120.688 120.400 -0.210 0.000 2.062 145 K HA -0.029 4.307 4.320 0.027 0.000 0.205 145 K C 1.702 178.302 176.600 0.001 0.000 1.051 145 K CA 0.745 56.910 56.287 -0.202 0.000 0.941 145 K CB -0.093 32.189 32.500 -0.363 0.000 0.719 145 K HN 0.196 nan 8.250 nan 0.000 0.440 146 L N 0.932 122.209 121.223 0.090 0.000 2.779 146 L HA 0.163 4.520 4.340 0.027 0.000 0.239 146 L C 0.927 177.843 176.870 0.077 0.000 1.245 146 L CA -0.555 54.361 54.840 0.127 0.000 1.064 146 L CB -0.086 42.065 42.059 0.154 0.000 1.350 146 L HN 0.027 nan 8.230 nan 0.000 0.455 147 G N 0.000 108.822 108.800 0.036 0.000 5.446 147 G HA2 0.000 3.976 3.960 0.027 0.000 0.244 147 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 147 G CA 0.000 45.113 45.100 0.021 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925