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 2gaw_1_C DATA FIRST_RESID 3 DATA SEQUENCE NKPIVLSTWN FGLHANVEAW KVLSKGGKAL DAVEKGVRLV EDDPTERSVG DATA SEQUENCE YGGRPDRDGR VTLDACIMDE NYNIGSVACM EHIKNPISVA RAVMEKTPHV DATA SEQUENCE MLVGDGALEF ALSQGFKKEN LLTAESEKEW KEWLKT 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.547 175.510 0.062 0.000 1.280 3 N CA 0.000 53.076 53.050 0.043 0.000 0.885 3 N CB 0.000 38.506 38.487 0.032 0.000 1.341 4 K N 0.598 121.041 120.400 0.072 0.000 2.477 4 K HA 0.811 5.130 4.320 -0.001 0.000 0.255 4 K C -2.560 174.100 176.600 0.100 0.000 0.952 4 K CA -1.437 54.900 56.287 0.083 0.000 0.826 4 K CB 0.977 33.504 32.500 0.045 0.000 1.331 4 K HN -0.031 nan 8.250 nan 0.000 0.437 5 P HA 0.328 nan 4.420 nan 0.000 0.272 5 P C -1.010 176.498 177.300 0.347 0.000 1.230 5 P CA -0.589 62.590 63.100 0.131 0.000 0.788 5 P CB 0.515 32.170 31.700 -0.075 0.000 0.949 6 I N -0.236 120.507 120.570 0.288 0.000 2.743 6 I HA 0.362 4.532 4.170 -0.001 0.000 0.292 6 I C -1.665 174.566 176.117 0.189 0.000 1.343 6 I CA -0.905 60.545 61.300 0.250 0.000 1.038 6 I CB 1.893 39.961 38.000 0.114 0.000 1.311 6 I HN 0.058 nan 8.210 nan 0.000 0.426 7 V N 6.548 126.560 119.914 0.164 0.000 2.680 7 V HA 0.629 4.749 4.120 -0.001 0.000 0.309 7 V C -0.534 175.583 176.094 0.039 0.000 1.052 7 V CA -0.700 61.669 62.300 0.114 0.000 0.908 7 V CB 1.650 33.564 31.823 0.151 0.000 1.001 7 V HN 0.519 nan 8.190 nan 0.000 0.431 8 L N 3.402 124.637 121.223 0.020 0.000 2.386 8 L HA 0.886 5.225 4.340 -0.001 0.000 0.271 8 L C -0.111 176.753 176.870 -0.010 0.000 0.993 8 L CA -0.353 54.478 54.840 -0.014 0.000 0.819 8 L CB 2.278 44.318 42.059 -0.032 0.000 1.294 8 L HN 0.913 nan 8.230 nan 0.000 0.414 9 S N -0.747 114.936 115.700 -0.028 0.000 2.627 9 S HA 0.672 5.141 4.470 -0.001 0.000 0.283 9 S C -0.359 174.196 174.600 -0.076 0.000 1.127 9 S CA -0.790 57.401 58.200 -0.015 0.000 0.863 9 S CB 1.869 65.088 63.200 0.032 0.000 1.121 9 S HN 0.649 nan 8.310 nan 0.000 0.479 10 T N -1.019 113.494 114.554 -0.069 0.000 2.913 10 T HA 0.511 4.861 4.350 -0.001 0.000 0.297 10 T C -0.305 174.241 174.700 -0.257 0.000 1.029 10 T CA -0.322 61.643 62.100 -0.225 0.000 1.104 10 T CB -0.681 68.090 68.868 -0.162 0.000 0.964 10 T HN 0.952 nan 8.240 nan 0.000 0.532 11 W N 0.705 121.764 121.300 -0.403 0.000 3.078 11 W HA -0.245 4.415 4.660 -0.001 0.000 0.170 11 W C 1.004 177.183 176.519 -0.568 0.000 0.630 11 W CA 0.288 57.270 57.345 -0.605 0.000 0.459 11 W CB -1.097 27.651 29.460 -1.187 0.000 2.859 11 W HN 0.696 nan 8.180 nan 0.000 0.416 12 N N 0.325 118.928 118.700 -0.161 0.000 2.223 12 N HA -0.120 4.619 4.740 -0.001 0.000 0.185 12 N C 1.167 176.574 175.510 -0.172 0.000 1.016 12 N CA 2.110 55.094 53.050 -0.110 0.000 0.863 12 N CB -0.580 37.914 38.487 0.012 0.000 0.983 12 N HN 0.416 nan 8.380 nan 0.000 0.429 13 F N -1.155 118.758 119.950 -0.061 0.000 2.546 13 F HA 0.272 4.798 4.527 -0.001 0.000 0.298 13 F C 2.077 177.651 175.800 -0.377 0.000 1.120 13 F CA 0.274 58.087 58.000 -0.311 0.000 1.456 13 F CB -1.202 37.773 39.000 -0.040 0.000 1.088 13 F HN -0.114 nan 8.300 nan 0.000 0.572 14 G N 1.370 110.112 108.800 -0.097 0.000 2.470 14 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.220 14 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.220 14 G C 1.695 176.532 174.900 -0.104 0.000 1.121 14 G CA 0.769 45.844 45.100 -0.041 0.000 0.766 14 G HN 0.462 nan 8.290 nan 0.000 0.553 15 L N -0.174 120.926 121.223 -0.206 0.000 2.017 15 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 15 L C 2.790 179.645 176.870 -0.025 0.000 1.073 15 L CA 1.698 56.471 54.840 -0.112 0.000 0.745 15 L CB -0.524 41.504 42.059 -0.053 0.000 0.894 15 L HN 0.442 nan 8.230 nan 0.000 0.432 16 H N -1.090 118.031 119.070 0.085 0.000 2.395 16 H HA 0.001 4.556 4.556 -0.001 0.000 0.299 16 H C 2.266 177.650 175.328 0.093 0.000 1.070 16 H CA 0.703 56.800 56.048 0.081 0.000 1.356 16 H CB -0.193 29.621 29.762 0.087 0.000 1.401 16 H HN 0.355 nan 8.280 nan 0.000 0.524 17 A N 1.690 124.578 122.820 0.112 0.000 1.902 17 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 17 A C 2.021 179.671 177.584 0.109 0.000 1.181 17 A CA 1.868 53.976 52.037 0.119 0.000 0.623 17 A CB -0.426 18.645 19.000 0.119 0.000 0.818 17 A HN 0.335 nan 8.150 nan 0.000 0.443 18 N N -0.067 118.681 118.700 0.080 0.000 2.223 18 N HA -0.105 4.634 4.740 -0.001 0.000 0.185 18 N C 1.541 177.131 175.510 0.134 0.000 1.016 18 N CA 1.346 54.447 53.050 0.086 0.000 0.863 18 N CB -0.424 38.072 38.487 0.016 0.000 0.983 18 N HN 0.255 nan 8.380 nan 0.000 0.429 19 V N 1.281 121.269 119.914 0.124 0.000 2.358 19 V HA -0.148 3.971 4.120 -0.001 0.000 0.246 19 V C 2.109 178.314 176.094 0.186 0.000 1.047 19 V CA 1.399 63.791 62.300 0.154 0.000 1.035 19 V CB -0.301 31.596 31.823 0.123 0.000 0.658 19 V HN 0.242 nan 8.190 nan 0.000 0.452 20 E N 0.471 120.760 120.200 0.149 0.000 2.077 20 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 20 E C 2.369 179.046 176.600 0.129 0.000 0.989 20 E CA 1.544 58.019 56.400 0.125 0.000 0.800 20 E CB -0.684 29.079 29.700 0.104 0.000 0.746 20 E HN 0.553 nan 8.360 nan 0.000 0.452 21 A N 1.218 124.126 122.820 0.147 0.000 1.908 21 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 21 A C 2.060 179.754 177.584 0.183 0.000 1.181 21 A CA 1.215 53.338 52.037 0.144 0.000 0.627 21 A CB -1.131 17.962 19.000 0.153 0.000 0.818 21 A HN 0.489 nan 8.150 nan 0.000 0.445 22 W N 0.872 122.186 121.300 0.025 0.000 2.425 22 W HA -0.115 4.544 4.660 -0.001 0.000 0.277 22 W C 1.639 178.169 176.519 0.019 0.000 1.231 22 W CA 1.513 58.870 57.345 0.020 0.000 1.248 22 W CB -0.038 29.434 29.460 0.021 0.000 1.117 22 W HN 0.367 nan 8.180 nan 0.000 0.568 23 K N -0.216 120.249 120.400 0.108 0.000 2.152 23 K HA -0.178 4.142 4.320 -0.001 0.000 0.206 23 K C 1.708 178.258 176.600 -0.084 0.000 1.048 23 K CA 1.509 57.801 56.287 0.008 0.000 0.933 23 K CB -0.333 32.197 32.500 0.050 0.000 0.721 23 K HN 0.052 nan 8.250 nan 0.000 0.447 24 V N 1.426 121.295 119.914 -0.076 0.000 2.331 24 V HA -0.164 3.956 4.120 -0.001 0.000 0.242 24 V C 2.162 178.139 176.094 -0.195 0.000 1.034 24 V CA 1.273 63.516 62.300 -0.096 0.000 1.027 24 V CB -0.334 31.463 31.823 -0.043 0.000 0.667 24 V HN 0.240 nan 8.190 nan 0.000 0.457 25 L N 1.075 122.135 121.223 -0.273 0.000 2.046 25 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 25 L C 2.703 179.179 176.870 -0.658 0.000 1.077 25 L CA 1.963 56.548 54.840 -0.424 0.000 0.747 25 L CB -0.789 41.005 42.059 -0.442 0.000 0.896 25 L HN 0.563 nan 8.230 nan 0.000 0.432 26 S N -0.584 114.547 115.700 -0.949 0.000 2.447 26 S HA -0.154 4.315 4.470 -0.001 0.000 0.233 26 S C 1.628 176.018 174.600 -0.352 0.000 1.006 26 S CA 0.739 58.471 58.200 -0.779 0.000 0.957 26 S CB -0.272 62.477 63.200 -0.750 0.000 0.773 26 S HN 0.421 nan 8.310 nan 0.000 0.507 27 K N 0.967 121.206 120.400 -0.268 0.000 2.437 27 K HA 0.288 4.608 4.320 -0.001 0.000 0.198 27 K C 0.950 177.473 176.600 -0.129 0.000 1.024 27 K CA 0.297 56.492 56.287 -0.153 0.000 1.148 27 K CB -0.081 32.352 32.500 -0.111 0.000 0.860 27 K HN 0.515 nan 8.250 nan 0.000 0.515 28 G N 1.543 110.247 108.800 -0.160 0.000 2.176 28 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.252 28 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.252 28 G C 0.350 175.194 174.900 -0.092 0.000 1.024 28 G CA -0.085 44.945 45.100 -0.116 0.000 0.755 28 G HN 0.480 nan 8.290 nan 0.000 0.507 29 G N -0.699 108.036 108.800 -0.108 0.000 2.599 29 G HA2 0.539 4.499 3.960 -0.001 0.000 0.264 29 G HA3 0.539 4.499 3.960 -0.001 0.000 0.264 29 G C 0.223 175.086 174.900 -0.062 0.000 1.200 29 G CA -0.567 44.487 45.100 -0.076 0.000 0.896 29 G HN 0.471 nan 8.290 nan 0.000 0.536 30 K N 0.390 120.767 120.400 -0.038 0.000 2.298 30 K HA 0.337 4.657 4.320 -0.001 0.000 0.280 30 K C 1.354 177.944 176.600 -0.018 0.000 1.032 30 K CA 0.172 56.445 56.287 -0.024 0.000 0.958 30 K CB 1.469 33.962 32.500 -0.012 0.000 0.978 30 K HN 0.430 nan 8.250 nan 0.000 0.472 31 A N 3.470 126.283 122.820 -0.012 0.000 1.917 31 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 31 A C 1.931 179.520 177.584 0.009 0.000 1.182 31 A CA 1.485 53.522 52.037 0.001 0.000 0.633 31 A CB -0.449 18.554 19.000 0.005 0.000 0.819 31 A HN 0.734 nan 8.150 nan 0.000 0.448 32 L N 0.192 121.420 121.223 0.007 0.000 2.012 32 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 32 L C 1.693 178.575 176.870 0.020 0.000 1.073 32 L CA 2.561 57.409 54.840 0.014 0.000 0.748 32 L CB -0.607 41.460 42.059 0.013 0.000 0.891 32 L HN 0.402 nan 8.230 nan 0.000 0.431 33 D N -0.642 119.767 120.400 0.014 0.000 2.183 33 D HA -0.081 4.559 4.640 -0.001 0.000 0.203 33 D C 2.111 178.424 176.300 0.022 0.000 0.969 33 D CA 1.226 55.236 54.000 0.017 0.000 0.842 33 D CB 0.068 40.873 40.800 0.007 0.000 0.957 33 D HN 0.502 nan 8.370 nan 0.000 0.484 34 A N 1.286 124.117 122.820 0.018 0.000 1.858 34 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 34 A C 2.536 180.151 177.584 0.051 0.000 1.190 34 A CA 2.127 54.182 52.037 0.030 0.000 0.617 34 A CB -0.959 18.055 19.000 0.023 0.000 0.827 34 A HN 0.213 nan 8.150 nan 0.000 0.443 35 V N -1.790 118.152 119.914 0.047 0.000 2.515 35 V HA -0.216 3.904 4.120 -0.001 0.000 0.250 35 V C 2.127 178.254 176.094 0.054 0.000 1.058 35 V CA 2.439 64.771 62.300 0.053 0.000 1.064 35 V CB -0.929 30.919 31.823 0.041 0.000 0.675 35 V HN 0.668 nan 8.190 nan 0.000 0.461 36 E N 0.448 120.677 120.200 0.048 0.000 2.047 36 E HA -0.219 4.131 4.350 -0.001 0.000 0.191 36 E C 2.226 178.860 176.600 0.057 0.000 0.987 36 E CA 1.259 57.691 56.400 0.053 0.000 0.799 36 E CB -0.031 29.700 29.700 0.051 0.000 0.752 36 E HN 0.492 nan 8.360 nan 0.000 0.449 37 K N 0.101 120.534 120.400 0.054 0.000 2.063 37 K HA -0.112 4.208 4.320 -0.001 0.000 0.208 37 K C 2.128 178.769 176.600 0.068 0.000 1.048 37 K CA 1.181 57.502 56.287 0.056 0.000 0.928 37 K CB -0.944 31.586 32.500 0.050 0.000 0.713 37 K HN 0.280 nan 8.250 nan 0.000 0.442 38 G N 1.525 110.370 108.800 0.076 0.000 2.459 38 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.217 38 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.217 38 G C 1.674 176.627 174.900 0.089 0.000 1.183 38 G CA 1.728 46.881 45.100 0.089 0.000 0.776 38 G HN 0.259 nan 8.290 nan 0.000 0.552 39 V N -1.320 118.642 119.914 0.080 0.000 2.548 39 V HA 0.066 4.186 4.120 -0.001 0.000 0.249 39 V C 2.544 178.676 176.094 0.063 0.000 1.055 39 V CA 1.726 64.073 62.300 0.078 0.000 1.065 39 V CB -0.633 31.233 31.823 0.073 0.000 0.681 39 V HN 0.284 nan 8.190 nan 0.000 0.462 40 R N -0.086 120.452 120.500 0.062 0.000 2.117 40 R HA -0.138 4.201 4.340 -0.001 0.000 0.243 40 R C 2.282 178.616 176.300 0.057 0.000 1.143 40 R CA 1.968 58.104 56.100 0.059 0.000 0.968 40 R CB -0.701 29.637 30.300 0.062 0.000 0.863 40 R HN 0.546 nan 8.270 nan 0.000 0.444 41 L N 0.545 121.807 121.223 0.065 0.000 2.013 41 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 41 L C 2.028 178.930 176.870 0.054 0.000 1.073 41 L CA 1.713 56.594 54.840 0.069 0.000 0.753 41 L CB -0.247 41.868 42.059 0.093 0.000 0.890 41 L HN -0.060 nan 8.230 nan 0.000 0.432 42 V N -0.571 119.365 119.914 0.037 0.000 2.379 42 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 42 V C 2.395 178.462 176.094 -0.046 0.000 1.044 42 V CA 1.812 64.091 62.300 -0.034 0.000 1.036 42 V CB -0.722 31.059 31.823 -0.069 0.000 0.664 42 V HN 0.492 nan 8.190 nan 0.000 0.453 43 E N 0.188 120.385 120.200 -0.004 0.000 2.153 43 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 43 E C 1.822 178.462 176.600 0.067 0.000 0.988 43 E CA 1.424 57.834 56.400 0.017 0.000 0.811 43 E CB -0.184 29.535 29.700 0.032 0.000 0.746 43 E HN 0.569 nan 8.360 nan 0.000 0.466 44 D N 0.846 121.289 120.400 0.072 0.000 2.224 44 D HA -0.086 4.553 4.640 -0.001 0.000 0.205 44 D C 0.365 176.748 176.300 0.138 0.000 0.965 44 D CA 0.738 54.806 54.000 0.114 0.000 0.852 44 D CB -0.201 40.648 40.800 0.081 0.000 0.947 44 D HN 0.001 nan 8.370 nan 0.000 0.494 45 D N 0.770 121.199 120.400 0.049 0.000 2.344 45 D HA 0.019 4.658 4.640 -0.001 0.000 0.253 45 D C -1.477 174.761 176.300 -0.103 0.000 1.255 45 D CA -1.905 52.090 54.000 -0.008 0.000 0.894 45 D CB 1.400 42.180 40.800 -0.033 0.000 1.067 45 D HN 0.016 nan 8.370 nan 0.000 0.492 46 P HA -0.127 nan 4.420 nan 0.000 0.223 46 P C 1.068 178.193 177.300 -0.292 0.000 1.144 46 P CA 0.829 63.631 63.100 -0.496 0.000 0.783 46 P CB 0.292 31.525 31.700 -0.779 0.000 0.771 47 T N -0.820 113.625 114.554 -0.182 0.000 2.951 47 T HA -0.050 4.299 4.350 -0.001 0.000 0.268 47 T C 0.924 175.538 174.700 -0.144 0.000 1.073 47 T CA 0.899 62.919 62.100 -0.133 0.000 1.134 47 T CB -0.238 68.578 68.868 -0.086 0.000 0.884 47 T HN 0.060 nan 8.240 nan 0.000 0.479 48 E N 1.757 121.849 120.200 -0.180 0.000 1.986 48 E HA 0.192 4.541 4.350 -0.001 0.000 0.264 48 E C 0.263 176.715 176.600 -0.247 0.000 1.023 48 E CA -0.216 56.030 56.400 -0.257 0.000 0.834 48 E CB 0.340 29.813 29.700 -0.378 0.000 1.111 48 E HN 0.310 nan 8.360 nan 0.000 0.417 49 R N 1.020 121.396 120.500 -0.206 0.000 2.325 49 R HA 0.003 4.343 4.340 -0.001 0.000 0.214 49 R C 1.453 177.651 176.300 -0.170 0.000 0.961 49 R CA 0.545 56.542 56.100 -0.172 0.000 1.086 49 R CB 0.179 30.398 30.300 -0.135 0.000 1.037 49 R HN 0.232 nan 8.270 nan 0.000 0.493 50 S N -1.515 114.055 115.700 -0.218 0.000 2.539 50 S HA 0.173 4.642 4.470 -0.001 0.000 0.221 50 S C 0.368 174.872 174.600 -0.159 0.000 0.987 50 S CA -0.462 57.634 58.200 -0.174 0.000 0.929 50 S CB 0.721 63.823 63.200 -0.164 0.000 0.832 50 S HN -0.085 nan 8.310 nan 0.000 0.492 51 V N 0.804 120.606 119.914 -0.187 0.000 2.888 51 V HA 0.734 4.853 4.120 -0.001 0.000 0.309 51 V C 1.140 177.179 176.094 -0.091 0.000 1.114 51 V CA -0.227 61.995 62.300 -0.131 0.000 0.940 51 V CB 0.854 32.576 31.823 -0.168 0.000 1.021 51 V HN 0.562 nan 8.190 nan 0.000 0.426 52 G N 2.712 111.486 108.800 -0.043 0.000 2.651 52 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.315 52 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.315 52 G C -0.141 174.792 174.900 0.055 0.000 1.258 52 G CA 1.028 46.133 45.100 0.007 0.000 1.002 52 G HN 1.326 nan 8.290 nan 0.000 0.551 53 Y N 3.014 123.277 120.300 -0.061 0.000 2.442 53 Y HA 0.401 4.951 4.550 -0.001 0.000 0.330 53 Y C 1.556 177.417 175.900 -0.064 0.000 1.129 53 Y CA 0.517 58.585 58.100 -0.053 0.000 1.365 53 Y CB 0.534 38.974 38.460 -0.032 0.000 1.233 53 Y HN 2.134 nan 8.280 nan 0.000 0.529 54 G N 3.213 111.903 108.800 -0.183 0.000 2.217 54 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.246 54 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.246 54 G C 0.648 175.457 174.900 -0.151 0.000 0.990 54 G CA -0.001 44.934 45.100 -0.275 0.000 0.627 54 G HN 1.297 nan 8.290 nan 0.000 0.522 55 G N 0.382 109.120 108.800 -0.104 0.000 2.353 55 G HA2 0.412 4.371 3.960 -0.001 0.000 0.239 55 G HA3 0.412 4.371 3.960 -0.001 0.000 0.239 55 G C 0.383 175.216 174.900 -0.112 0.000 1.295 55 G CA -0.001 45.035 45.100 -0.107 0.000 0.884 55 G HN 0.651 nan 8.290 nan 0.000 0.537 56 R N 3.317 123.745 120.500 -0.120 0.000 2.449 56 R HA 0.167 4.506 4.340 -0.001 0.000 0.296 56 R C -1.580 174.618 176.300 -0.170 0.000 1.047 56 R CA -0.882 55.141 56.100 -0.128 0.000 1.018 56 R CB 0.539 30.765 30.300 -0.123 0.000 0.962 56 R HN 0.480 nan 8.270 nan 0.000 0.428 57 P HA -0.017 nan 4.420 nan 0.000 0.274 57 P C -0.829 176.280 177.300 -0.318 0.000 1.260 57 P CA -0.441 62.475 63.100 -0.305 0.000 0.793 57 P CB 0.491 31.917 31.700 -0.457 0.000 1.048 58 D N -0.685 119.532 120.400 -0.304 0.000 2.393 58 D HA -0.013 4.626 4.640 -0.001 0.000 0.246 58 D C 1.373 177.513 176.300 -0.267 0.000 1.275 58 D CA -0.412 53.442 54.000 -0.243 0.000 0.979 58 D CB 0.209 40.911 40.800 -0.164 0.000 1.101 58 D HN 0.437 nan 8.370 nan 0.000 0.505 59 R N -0.848 119.580 120.500 -0.121 0.000 2.241 59 R HA -0.085 4.255 4.340 -0.001 0.000 0.224 59 R C -0.099 176.420 176.300 0.364 0.000 1.101 59 R CA 1.137 57.302 56.100 0.109 0.000 0.995 59 R CB -0.400 30.040 30.300 0.234 0.000 0.870 59 R HN 0.314 nan 8.270 nan 0.000 0.463 60 D N 0.083 120.541 120.400 0.096 0.000 2.342 60 D HA 0.130 4.769 4.640 -0.001 0.000 0.221 60 D C 0.821 176.953 176.300 -0.279 0.000 1.101 60 D CA 0.752 54.834 54.000 0.137 0.000 0.837 60 D CB 0.935 41.774 40.800 0.065 0.000 0.938 60 D HN 0.521 nan 8.370 nan 0.000 0.508 61 G N 1.668 109.887 108.800 -0.967 0.000 2.159 61 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.256 61 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.256 61 G C 0.304 174.729 174.900 -0.792 0.000 0.977 61 G CA -0.381 43.658 45.100 -1.768 0.000 0.652 61 G HN 0.290 nan 8.290 nan 0.000 0.531 62 R N -0.137 120.083 120.500 -0.467 0.000 2.308 62 R HA 0.492 4.831 4.340 -0.001 0.000 0.305 62 R C 0.059 176.192 176.300 -0.278 0.000 1.053 62 R CA -0.550 55.368 56.100 -0.302 0.000 0.957 62 R CB 1.743 31.921 30.300 -0.204 0.000 1.022 62 R HN 0.074 nan 8.270 nan 0.000 0.461 63 V N 3.033 122.799 119.914 -0.245 0.000 2.406 63 V HA 0.203 4.322 4.120 -0.001 0.000 0.272 63 V C 0.217 176.197 176.094 -0.190 0.000 1.043 63 V CA -0.023 62.157 62.300 -0.200 0.000 0.915 63 V CB 1.452 33.183 31.823 -0.154 0.000 0.988 63 V HN 0.740 nan 8.190 nan 0.000 0.466 64 T N 6.854 121.315 114.554 -0.154 0.000 2.881 64 T HA 0.623 4.973 4.350 -0.001 0.000 0.291 64 T C -0.591 174.050 174.700 -0.099 0.000 0.990 64 T CA -0.314 61.709 62.100 -0.129 0.000 0.976 64 T CB 0.834 69.629 68.868 -0.122 0.000 0.970 64 T HN 0.370 nan 8.240 nan 0.000 0.438 65 L N 3.251 124.423 121.223 -0.086 0.000 2.334 65 L HA 0.720 5.060 4.340 -0.001 0.000 0.273 65 L C -0.544 176.295 176.870 -0.051 0.000 1.013 65 L CA -1.113 53.689 54.840 -0.064 0.000 0.816 65 L CB 1.669 43.693 42.059 -0.060 0.000 1.278 65 L HN 0.499 nan 8.230 nan 0.000 0.431 66 D N 1.641 122.019 120.400 -0.037 0.000 2.738 66 D HA 0.783 5.422 4.640 -0.001 0.000 0.237 66 D C -0.890 175.402 176.300 -0.014 0.000 1.123 66 D CA -0.256 53.729 54.000 -0.025 0.000 0.856 66 D CB 2.638 43.427 40.800 -0.019 0.000 1.552 66 D HN 0.662 nan 8.370 nan 0.000 0.480 67 A N 0.318 123.132 122.820 -0.011 0.000 2.605 67 A HA 0.739 5.059 4.320 -0.001 0.000 0.294 67 A C -0.987 176.598 177.584 0.002 0.000 1.062 67 A CA -0.749 51.287 52.037 -0.000 0.000 0.682 67 A CB 1.143 20.141 19.000 -0.003 0.000 1.278 67 A HN 0.933 nan 8.150 nan 0.000 0.410 68 C N 0.336 119.641 119.300 0.009 0.000 3.239 68 C HA 0.921 5.380 4.460 -0.001 0.000 0.317 68 C C -0.974 174.024 174.990 0.012 0.000 1.310 68 C CA -0.696 58.327 59.018 0.008 0.000 1.371 68 C CB 0.550 28.292 27.740 0.004 0.000 1.714 68 C HN 1.353 nan 8.230 nan 0.000 0.473 69 I N 1.981 122.558 120.570 0.011 0.000 2.865 69 I HA 0.785 4.954 4.170 -0.001 0.000 0.302 69 I C -1.265 174.851 176.117 -0.002 0.000 1.140 69 I CA -1.090 60.217 61.300 0.011 0.000 1.021 69 I CB 2.072 40.087 38.000 0.025 0.000 1.233 69 I HN 1.046 nan 8.210 nan 0.000 0.427 70 M N 6.167 125.758 119.600 -0.015 0.000 2.284 70 M HA 0.303 4.783 4.480 -0.001 0.000 0.281 70 M C -1.896 174.377 176.300 -0.044 0.000 1.083 70 M CA -0.493 54.782 55.300 -0.041 0.000 0.965 70 M CB 1.582 34.135 32.600 -0.079 0.000 1.717 70 M HN 0.681 nan 8.290 nan 0.000 0.479 71 D N 2.995 123.372 120.400 -0.039 0.000 2.530 71 D HA 0.175 4.815 4.640 -0.001 0.000 0.282 71 D C 0.579 176.850 176.300 -0.049 0.000 1.204 71 D CA -0.056 53.928 54.000 -0.027 0.000 1.093 71 D CB 0.188 40.988 40.800 -0.000 0.000 1.154 71 D HN 0.639 nan 8.370 nan 0.000 0.593 72 E N -0.780 119.408 120.200 -0.021 0.000 2.511 72 E HA -0.127 4.223 4.350 -0.001 0.000 0.196 72 E C -0.115 176.495 176.600 0.017 0.000 1.066 72 E CA 0.395 56.785 56.400 -0.016 0.000 0.871 72 E CB -0.486 29.215 29.700 0.002 0.000 0.863 72 E HN 0.370 nan 8.360 nan 0.000 0.520 73 N N -0.400 118.326 118.700 0.043 0.000 2.622 73 N HA 0.066 4.806 4.740 -0.001 0.000 0.304 73 N C -1.230 174.410 175.510 0.217 0.000 1.844 73 N CA -0.553 52.576 53.050 0.131 0.000 0.886 73 N CB -0.537 38.004 38.487 0.091 0.000 1.366 73 N HN 0.041 nan 8.380 nan 0.000 0.491 74 Y N -1.487 118.818 120.300 0.008 0.000 4.604 74 Y HA -0.325 4.225 4.550 -0.000 0.000 0.230 74 Y C -0.205 175.700 175.900 0.008 0.000 1.066 74 Y CA 0.470 58.575 58.100 0.007 0.000 1.990 74 Y CB -1.796 36.667 38.460 0.005 0.000 1.619 74 Y HN 0.324 nan 8.280 nan 0.000 0.649 75 N N 1.747 120.500 118.700 0.089 0.000 2.472 75 N HA 0.649 5.388 4.740 -0.001 0.000 0.277 75 N C 0.105 175.633 175.510 0.030 0.000 1.081 75 N CA 0.241 53.328 53.050 0.062 0.000 0.973 75 N CB 1.350 39.866 38.487 0.048 0.000 1.105 75 N HN 0.507 nan 8.380 nan 0.000 0.470 76 I N -2.706 117.884 120.570 0.034 0.000 2.865 76 I HA 0.864 5.033 4.170 -0.001 0.000 0.302 76 I C -0.162 175.968 176.117 0.022 0.000 1.140 76 I CA -1.186 60.125 61.300 0.019 0.000 1.021 76 I CB 2.529 40.541 38.000 0.020 0.000 1.233 76 I HN 0.381 nan 8.210 nan 0.000 0.427 77 G N 1.909 110.719 108.800 0.017 0.000 2.746 77 G HA2 0.683 4.643 3.960 -0.001 0.000 0.297 77 G HA3 0.683 4.643 3.960 -0.001 0.000 0.297 77 G C -1.597 173.309 174.900 0.011 0.000 1.426 77 G CA -0.565 44.545 45.100 0.017 0.000 0.989 77 G HN 0.713 nan 8.290 nan 0.000 0.520 78 S N -0.861 114.839 115.700 0.001 0.000 2.541 78 S HA 0.796 5.266 4.470 -0.001 0.000 0.271 78 S C -0.412 174.181 174.600 -0.012 0.000 1.133 78 S CA -0.706 57.491 58.200 -0.004 0.000 0.876 78 S CB 1.965 65.161 63.200 -0.007 0.000 1.105 78 S HN 1.585 nan 8.310 nan 0.000 0.470 79 V N -1.069 118.837 119.914 -0.014 0.000 2.876 79 V HA 1.073 5.192 4.120 -0.001 0.000 0.312 79 V C -0.515 175.564 176.094 -0.024 0.000 1.085 79 V CA -0.956 61.332 62.300 -0.020 0.000 0.945 79 V CB 1.137 32.945 31.823 -0.026 0.000 1.017 79 V HN 1.226 nan 8.190 nan 0.000 0.428 80 A N 2.011 124.815 122.820 -0.027 0.000 2.486 80 A HA 0.712 5.032 4.320 -0.001 0.000 0.300 80 A C 0.090 177.653 177.584 -0.033 0.000 1.048 80 A CA -0.023 51.997 52.037 -0.028 0.000 0.696 80 A CB 1.275 20.260 19.000 -0.024 0.000 1.278 80 A HN 2.596 nan 8.150 nan 0.000 0.405 81 C N 1.774 121.049 119.300 -0.041 0.000 3.896 81 C HA -0.119 4.341 4.460 -0.001 0.000 0.300 81 C C 0.216 175.174 174.990 -0.053 0.000 1.322 81 C CA 1.187 60.175 59.018 -0.050 0.000 2.130 81 C CB -2.622 25.093 27.740 -0.042 0.000 1.363 81 C HN 1.050 nan 8.230 nan 0.000 0.642 82 M N 2.315 121.878 119.600 -0.061 0.000 2.336 82 M HA 0.591 5.070 4.480 -0.001 0.000 0.342 82 M C 0.054 176.294 176.300 -0.099 0.000 1.128 82 M CA -0.134 55.129 55.300 -0.062 0.000 1.016 82 M CB 1.073 33.640 32.600 -0.055 0.000 1.665 82 M HN 0.577 nan 8.290 nan 0.000 0.445 83 E N 1.609 121.740 120.200 -0.115 0.000 2.222 83 E HA 0.346 4.696 4.350 -0.001 0.000 0.267 83 E C -0.626 175.859 176.600 -0.192 0.000 0.963 83 E CA -0.567 55.675 56.400 -0.264 0.000 0.837 83 E CB 1.029 30.492 29.700 -0.395 0.000 1.183 83 E HN 1.008 nan 8.360 nan 0.000 0.403 84 H N -0.954 118.091 119.070 -0.040 0.000 3.898 84 H HA -0.164 4.392 4.556 -0.001 0.000 0.171 84 H C -0.284 175.020 175.328 -0.040 0.000 0.920 84 H CA 0.822 56.847 56.048 -0.039 0.000 1.238 84 H CB -0.745 28.999 29.762 -0.031 0.000 0.997 84 H HN 0.263 nan 8.280 nan 0.000 0.380 85 I N 1.669 122.254 120.570 0.025 0.000 2.330 85 I HA 0.076 4.246 4.170 -0.001 0.000 0.289 85 I C 1.544 177.655 176.117 -0.010 0.000 1.001 85 I CA -0.098 61.208 61.300 0.009 0.000 1.193 85 I CB 1.454 39.416 38.000 -0.064 0.000 1.345 85 I HN 0.178 nan 8.210 nan 0.000 0.461 86 K N 5.056 125.458 120.400 0.003 0.000 2.103 86 K HA -0.073 4.247 4.320 -0.001 0.000 0.207 86 K C 0.344 176.958 176.600 0.024 0.000 1.048 86 K CA 1.224 57.510 56.287 -0.001 0.000 0.930 86 K CB 0.281 32.761 32.500 -0.033 0.000 0.716 86 K HN 0.550 nan 8.250 nan 0.000 0.444 87 N N 1.318 120.045 118.700 0.044 0.000 3.044 87 N HA 0.107 4.846 4.740 -0.001 0.000 0.254 87 N C -2.261 173.237 175.510 -0.020 0.000 1.253 87 N CA -1.037 52.043 53.050 0.050 0.000 0.944 87 N CB 1.584 40.149 38.487 0.131 0.000 1.217 87 N HN 0.161 nan 8.380 nan 0.000 0.498 88 P HA -0.144 nan 4.420 nan 0.000 0.218 88 P C 1.572 178.841 177.300 -0.052 0.000 1.148 88 P CA 0.565 63.615 63.100 -0.084 0.000 0.822 88 P CB 0.616 32.282 31.700 -0.056 0.000 0.784 89 I N 0.403 120.971 120.570 -0.003 0.000 2.286 89 I HA -0.183 3.987 4.170 -0.001 0.000 0.248 89 I C 2.062 178.205 176.117 0.044 0.000 1.115 89 I CA 1.592 62.906 61.300 0.023 0.000 1.392 89 I CB -0.754 37.270 38.000 0.040 0.000 1.065 89 I HN -0.162 nan 8.210 nan 0.000 0.418 90 S N -0.620 115.125 115.700 0.077 0.000 2.406 90 S HA -0.074 4.395 4.470 -0.001 0.000 0.228 90 S C 2.043 176.717 174.600 0.123 0.000 1.020 90 S CA 1.232 59.538 58.200 0.177 0.000 0.965 90 S CB -0.309 63.099 63.200 0.347 0.000 0.798 90 S HN 0.347 nan 8.310 nan 0.000 0.488 91 V N 2.102 121.887 119.914 -0.215 0.000 2.427 91 V HA -0.127 3.993 4.120 -0.001 0.000 0.248 91 V C 2.672 178.772 176.094 0.010 0.000 1.051 91 V CA 1.541 63.616 62.300 -0.375 0.000 1.048 91 V CB -1.238 30.256 31.823 -0.550 0.000 0.666 91 V HN 0.524 nan 8.190 nan 0.000 0.456 92 A N 0.195 123.017 122.820 0.004 0.000 1.902 92 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 92 A C 2.420 180.051 177.584 0.079 0.000 1.181 92 A CA 2.070 54.132 52.037 0.041 0.000 0.623 92 A CB -0.575 18.435 19.000 0.018 0.000 0.818 92 A HN 0.470 nan 8.150 nan 0.000 0.443 93 R N -0.453 120.102 120.500 0.091 0.000 2.081 93 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 93 R C 2.266 178.656 176.300 0.149 0.000 1.131 93 R CA 1.434 57.597 56.100 0.105 0.000 0.960 93 R CB -0.374 29.991 30.300 0.108 0.000 0.856 93 R HN 0.457 nan 8.270 nan 0.000 0.436 94 A N 0.091 123.046 122.820 0.226 0.000 1.930 94 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 94 A C 2.224 180.044 177.584 0.392 0.000 1.175 94 A CA 1.321 53.558 52.037 0.333 0.000 0.627 94 A CB -0.400 18.838 19.000 0.397 0.000 0.815 94 A HN 0.220 nan 8.150 nan 0.000 0.443 95 V N -0.100 119.986 119.914 0.288 0.000 2.287 95 V HA -0.356 3.764 4.120 -0.001 0.000 0.248 95 V C 2.586 178.681 176.094 0.001 0.000 1.053 95 V CA 2.460 64.754 62.300 -0.010 0.000 1.027 95 V CB -0.690 31.104 31.823 -0.047 0.000 0.646 95 V HN 0.753 nan 8.190 nan 0.000 0.447 96 M N -0.122 119.508 119.600 0.050 0.000 2.067 96 M HA -0.228 4.251 4.480 -0.001 0.000 0.260 96 M C 2.142 178.469 176.300 0.046 0.000 1.069 96 M CA 2.161 57.485 55.300 0.040 0.000 1.117 96 M CB -0.179 32.450 32.600 0.047 0.000 1.334 96 M HN 0.366 nan 8.290 nan 0.000 0.407 97 E N -0.661 119.586 120.200 0.078 0.000 2.230 97 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 97 E C 1.302 177.950 176.600 0.080 0.000 0.987 97 E CA 0.686 57.130 56.400 0.073 0.000 0.841 97 E CB 0.261 30.010 29.700 0.081 0.000 0.783 97 E HN 0.334 nan 8.360 nan 0.000 0.481 98 K N 0.077 120.551 120.400 0.123 0.000 2.373 98 K HA 0.070 4.389 4.320 -0.001 0.000 0.200 98 K C 0.224 176.867 176.600 0.072 0.000 1.054 98 K CA 0.302 56.678 56.287 0.148 0.000 1.065 98 K CB 1.313 34.001 32.500 0.313 0.000 0.886 98 K HN 0.110 nan 8.250 nan 0.000 0.546 99 T N -2.586 111.941 114.554 -0.045 0.000 2.926 99 T HA 0.400 4.749 4.350 -0.001 0.000 0.289 99 T C -2.214 172.369 174.700 -0.195 0.000 1.054 99 T CA -1.779 60.219 62.100 -0.170 0.000 1.015 99 T CB 1.741 70.406 68.868 -0.338 0.000 1.167 99 T HN -0.198 nan 8.240 nan 0.000 0.526 100 P HA 0.195 nan 4.420 nan 0.000 0.253 100 P C -0.366 176.703 177.300 -0.385 0.000 1.281 100 P CA 0.148 63.039 63.100 -0.348 0.000 0.792 100 P CB -0.292 31.178 31.700 -0.384 0.000 1.193 101 H N -2.476 116.540 119.070 -0.090 0.000 2.812 101 H HA 0.413 4.968 4.556 -0.001 0.000 0.355 101 H C 0.509 175.787 175.328 -0.083 0.000 1.207 101 H CA -1.147 54.848 56.048 -0.089 0.000 1.217 101 H CB 2.343 32.033 29.762 -0.121 0.000 1.874 101 H HN -0.396 nan 8.280 nan 0.000 0.581 102 V N 0.108 120.073 119.914 0.086 0.000 3.562 102 V HA 0.214 4.333 4.120 -0.001 0.000 0.270 102 V C -0.342 175.752 176.094 -0.001 0.000 1.418 102 V CA 0.465 62.782 62.300 0.028 0.000 1.033 102 V CB 0.554 32.399 31.823 0.038 0.000 0.820 102 V HN 0.610 nan 8.190 nan 0.000 0.441 103 M N 0.661 120.249 119.600 -0.020 0.000 2.284 103 M HA 0.494 4.974 4.480 -0.001 0.000 0.281 103 M C -2.609 173.650 176.300 -0.068 0.000 1.083 103 M CA -0.307 54.970 55.300 -0.039 0.000 0.965 103 M CB 2.050 34.631 32.600 -0.032 0.000 1.717 103 M HN -0.023 nan 8.290 nan 0.000 0.479 104 L N 5.645 126.829 121.223 -0.064 0.000 2.365 104 L HA 0.892 5.231 4.340 -0.001 0.000 0.273 104 L C -0.610 176.237 176.870 -0.038 0.000 1.000 104 L CA -1.072 53.728 54.840 -0.066 0.000 0.819 104 L CB 2.070 44.085 42.059 -0.074 0.000 1.284 104 L HN 0.629 nan 8.230 nan 0.000 0.418 105 V N -0.659 119.235 119.914 -0.035 0.000 3.074 105 V HA 1.023 5.143 4.120 -0.001 0.000 0.314 105 V C 0.442 176.526 176.094 -0.017 0.000 1.117 105 V CA 0.246 62.531 62.300 -0.026 0.000 1.014 105 V CB 1.209 33.014 31.823 -0.030 0.000 1.057 105 V HN 0.987 nan 8.190 nan 0.000 0.438 106 G N 1.974 110.763 108.800 -0.017 0.000 2.566 106 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.280 106 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.280 106 G C 0.314 175.216 174.900 0.004 0.000 1.225 106 G CA 0.899 45.992 45.100 -0.012 0.000 0.966 106 G HN 0.996 nan 8.290 nan 0.000 0.560 107 D N 0.674 121.081 120.400 0.011 0.000 2.116 107 D HA -0.092 4.548 4.640 -0.001 0.000 0.193 107 D C 2.594 178.916 176.300 0.037 0.000 0.998 107 D CA 2.481 56.497 54.000 0.027 0.000 0.836 107 D CB -1.130 39.684 40.800 0.024 0.000 0.951 107 D HN 0.819 nan 8.370 nan 0.000 0.449 108 G N 0.602 109.421 108.800 0.031 0.000 2.475 108 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.220 108 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.220 108 G C 1.686 176.633 174.900 0.078 0.000 1.125 108 G CA 1.391 46.519 45.100 0.046 0.000 0.755 108 G HN 0.431 nan 8.290 nan 0.000 0.565 109 A N 0.361 123.215 122.820 0.055 0.000 1.873 109 A HA 0.134 4.454 4.320 -0.001 0.000 0.215 109 A C 2.339 179.976 177.584 0.087 0.000 1.186 109 A CA 1.609 53.692 52.037 0.077 0.000 0.616 109 A CB -0.437 18.577 19.000 0.022 0.000 0.823 109 A HN 0.471 nan 8.150 nan 0.000 0.442 110 L N 0.246 121.500 121.223 0.052 0.000 2.017 110 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 110 L C 2.160 179.066 176.870 0.060 0.000 1.073 110 L CA 2.563 57.430 54.840 0.045 0.000 0.745 110 L CB -0.789 41.308 42.059 0.064 0.000 0.894 110 L HN 0.533 nan 8.230 nan 0.000 0.432 111 E N -0.983 119.265 120.200 0.079 0.000 2.086 111 E HA -0.309 4.040 4.350 -0.001 0.000 0.200 111 E C 2.054 178.730 176.600 0.126 0.000 1.012 111 E CA 1.912 58.364 56.400 0.087 0.000 0.812 111 E CB -0.473 29.281 29.700 0.089 0.000 0.743 111 E HN 0.550 nan 8.360 nan 0.000 0.453 112 F N 1.364 121.326 119.950 0.019 0.000 2.102 112 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 112 F C 2.228 178.058 175.800 0.051 0.000 1.105 112 F CA 1.416 59.434 58.000 0.031 0.000 1.239 112 F CB -0.687 38.323 39.000 0.016 0.000 0.991 112 F HN -0.039 nan 8.300 nan 0.000 0.474 113 A N 0.951 123.693 122.820 -0.129 0.000 1.892 113 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 113 A C 2.368 179.980 177.584 0.046 0.000 1.188 113 A CA 2.200 54.108 52.037 -0.216 0.000 0.631 113 A CB -1.377 17.476 19.000 -0.245 0.000 0.822 113 A HN 0.518 nan 8.150 nan 0.000 0.447 114 L N 0.372 121.610 121.223 0.025 0.000 2.083 114 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 114 L C 2.912 179.777 176.870 -0.007 0.000 1.083 114 L CA 1.582 56.443 54.840 0.035 0.000 0.752 114 L CB -0.561 41.511 42.059 0.022 0.000 0.899 114 L HN 0.631 nan 8.230 nan 0.000 0.433 115 S N -1.313 114.360 115.700 -0.044 0.000 2.474 115 S HA -0.126 4.343 4.470 -0.001 0.000 0.235 115 S C 1.689 176.224 174.600 -0.109 0.000 0.997 115 S CA 0.509 58.678 58.200 -0.052 0.000 0.949 115 S CB -0.114 63.086 63.200 -0.000 0.000 0.766 115 S HN 0.398 nan 8.310 nan 0.000 0.517 116 Q N 0.536 120.232 119.800 -0.174 0.000 2.280 116 Q HA 0.305 4.645 4.340 -0.001 0.000 0.201 116 Q C 1.330 177.236 176.000 -0.157 0.000 0.890 116 Q CA 0.600 56.308 55.803 -0.159 0.000 0.947 116 Q CB 0.253 28.871 28.738 -0.199 0.000 1.081 116 Q HN 0.791 nan 8.270 nan 0.000 0.502 117 G N 0.520 109.253 108.800 -0.111 0.000 2.175 117 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.244 117 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.244 117 G C -0.075 174.694 174.900 -0.218 0.000 0.982 117 G CA -0.376 44.622 45.100 -0.170 0.000 0.641 117 G HN 0.271 nan 8.290 nan 0.000 0.527 118 F N 0.931 120.817 119.950 -0.107 0.000 2.496 118 F HA 0.562 5.088 4.527 -0.001 0.000 0.344 118 F C 1.044 176.804 175.800 -0.066 0.000 1.155 118 F CA 0.120 58.071 58.000 -0.082 0.000 1.302 118 F CB 0.709 39.660 39.000 -0.083 0.000 1.159 118 F HN -0.106 nan 8.300 nan 0.000 0.595 119 K N 1.586 122.053 120.400 0.111 0.000 2.130 119 K HA 0.296 4.615 4.320 -0.001 0.000 0.268 119 K C -0.603 176.025 176.600 0.046 0.000 0.983 119 K CA -0.883 55.425 56.287 0.036 0.000 0.893 119 K CB 1.181 33.676 32.500 -0.008 0.000 1.066 119 K HN 0.362 nan 8.250 nan 0.000 0.450 120 K N 2.390 122.795 120.400 0.008 0.000 2.258 120 K HA 0.150 4.470 4.320 -0.001 0.000 0.284 120 K C -0.794 175.794 176.600 -0.020 0.000 1.051 120 K CA -0.065 56.221 56.287 -0.003 0.000 0.923 120 K CB 0.584 33.039 32.500 -0.075 0.000 1.046 120 K HN 0.568 nan 8.250 nan 0.000 0.474 121 E N 2.349 122.561 120.200 0.021 0.000 2.392 121 E HA 0.135 4.484 4.350 -0.001 0.000 0.269 121 E C -1.367 175.283 176.600 0.082 0.000 0.924 121 E CA -1.168 55.224 56.400 -0.012 0.000 0.784 121 E CB 1.511 31.149 29.700 -0.103 0.000 1.292 121 E HN 0.525 nan 8.360 nan 0.000 0.447 122 N N 1.276 119.992 118.700 0.028 0.000 2.439 122 N HA 0.161 4.900 4.740 -0.001 0.000 0.249 122 N C -0.187 175.360 175.510 0.062 0.000 1.003 122 N CA -0.058 53.044 53.050 0.088 0.000 0.942 122 N CB 0.482 39.014 38.487 0.074 0.000 1.115 122 N HN 0.451 nan 8.380 nan 0.000 0.505 123 L N 2.167 123.437 121.223 0.078 0.000 2.592 123 L HA 0.246 4.586 4.340 -0.001 0.000 0.227 123 L C 0.237 177.237 176.870 0.216 0.000 1.127 123 L CA -0.193 54.756 54.840 0.182 0.000 0.884 123 L CB -0.090 42.011 42.059 0.071 0.000 1.065 123 L HN 0.495 nan 8.230 nan 0.000 0.457 124 L N 1.792 123.082 121.223 0.112 0.000 2.278 124 L HA 0.216 4.555 4.340 -0.001 0.000 0.287 124 L C 0.732 177.655 176.870 0.088 0.000 1.072 124 L CA 0.050 54.920 54.840 0.050 0.000 0.819 124 L CB 0.808 42.865 42.059 -0.003 0.000 1.176 124 L HN 0.071 nan 8.230 nan 0.000 0.435 125 T N 1.896 116.461 114.554 0.017 0.000 2.904 125 T HA 0.468 4.817 4.350 -0.001 0.000 0.290 125 T C 1.421 176.129 174.700 0.014 0.000 1.018 125 T CA -0.222 61.868 62.100 -0.017 0.000 1.075 125 T CB 1.229 69.991 68.868 -0.176 0.000 0.986 125 T HN 0.710 nan 8.240 nan 0.000 0.523 126 A N 0.748 123.583 122.820 0.026 0.000 1.927 126 A HA -0.181 4.139 4.320 -0.001 0.000 0.220 126 A C 2.282 179.886 177.584 0.033 0.000 1.185 126 A CA 2.102 54.163 52.037 0.039 0.000 0.639 126 A CB -1.124 17.895 19.000 0.031 0.000 0.820 126 A HN 1.046 nan 8.150 nan 0.000 0.451 127 E N -0.331 119.871 120.200 0.003 0.000 2.038 127 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 127 E C 2.176 178.789 176.600 0.022 0.000 1.000 127 E CA 1.499 57.898 56.400 -0.000 0.000 0.803 127 E CB -0.131 29.548 29.700 -0.035 0.000 0.750 127 E HN 0.561 nan 8.360 nan 0.000 0.448 128 S N 0.283 115.987 115.700 0.008 0.000 2.402 128 S HA -0.150 4.320 4.470 -0.001 0.000 0.229 128 S C 1.759 176.434 174.600 0.125 0.000 1.021 128 S CA 0.950 59.169 58.200 0.033 0.000 0.974 128 S CB -0.147 63.039 63.200 -0.023 0.000 0.800 128 S HN 0.323 nan 8.310 nan 0.000 0.484 129 E N 1.046 121.332 120.200 0.143 0.000 2.072 129 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 129 E C 2.001 178.754 176.600 0.254 0.000 0.985 129 E CA 1.003 57.567 56.400 0.273 0.000 0.801 129 E CB -0.008 29.820 29.700 0.214 0.000 0.750 129 E HN 0.200 nan 8.360 nan 0.000 0.452 130 K N 1.241 121.725 120.400 0.139 0.000 2.009 130 K HA -0.200 4.120 4.320 -0.001 0.000 0.210 130 K C 1.841 178.497 176.600 0.093 0.000 1.049 130 K CA 2.067 58.406 56.287 0.088 0.000 0.929 130 K CB -0.120 32.413 32.500 0.055 0.000 0.714 130 K HN 0.120 nan 8.250 nan 0.000 0.440 131 E N -1.130 119.137 120.200 0.111 0.000 2.110 131 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 131 E C 1.743 178.466 176.600 0.204 0.000 0.988 131 E CA 1.174 57.647 56.400 0.122 0.000 0.804 131 E CB -0.321 29.434 29.700 0.092 0.000 0.745 131 E HN 0.493 nan 8.360 nan 0.000 0.458 132 W N 2.225 123.565 121.300 0.066 0.000 2.358 132 W HA -0.162 4.497 4.660 -0.001 0.000 0.303 132 W C 1.491 178.129 176.519 0.198 0.000 1.208 132 W CA 1.340 58.757 57.345 0.119 0.000 1.274 132 W CB -0.034 29.458 29.460 0.053 0.000 1.138 132 W HN -0.191 nan 8.180 nan 0.000 0.515 133 K N 0.077 120.387 120.400 -0.151 0.000 2.439 133 K HA -0.110 4.210 4.320 -0.001 0.000 0.197 133 K C 1.720 178.231 176.600 -0.149 0.000 1.041 133 K CA 1.345 57.437 56.287 -0.325 0.000 0.970 133 K CB -0.076 32.299 32.500 -0.208 0.000 0.773 133 K HN 0.322 nan 8.250 nan 0.000 0.479 134 E N -0.433 119.755 120.200 -0.019 0.000 2.102 134 E HA -0.143 4.207 4.350 -0.001 0.000 0.190 134 E C 1.517 178.130 176.600 0.022 0.000 0.971 134 E CA 0.505 56.906 56.400 0.001 0.000 0.821 134 E CB -0.064 29.662 29.700 0.044 0.000 0.777 134 E HN 0.342 nan 8.360 nan 0.000 0.460 135 W N 1.752 123.007 121.300 -0.075 0.000 2.342 135 W HA -0.165 4.494 4.660 -0.001 0.000 0.297 135 W C 1.521 177.980 176.519 -0.100 0.000 1.213 135 W CA 1.325 58.641 57.345 -0.050 0.000 1.251 135 W CB -0.113 29.361 29.460 0.024 0.000 1.136 135 W HN -0.022 nan 8.180 nan 0.000 0.526 136 L N 0.588 121.707 121.223 -0.172 0.000 2.191 136 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 136 L C 2.362 179.021 176.870 -0.352 0.000 1.103 136 L CA 1.464 56.082 54.840 -0.369 0.000 0.769 136 L CB -0.689 41.133 42.059 -0.395 0.000 0.908 136 L HN 0.013 nan 8.230 nan 0.000 0.438 137 K N -0.806 119.436 120.400 -0.262 0.000 2.067 137 K HA 0.021 4.340 4.320 -0.001 0.000 0.203 137 K C 1.088 177.551 176.600 -0.228 0.000 1.048 137 K CA 0.729 56.894 56.287 -0.204 0.000 0.954 137 K CB -0.234 32.183 32.500 -0.138 0.000 0.737 137 K HN 0.229 nan 8.250 nan 0.000 0.444 138 T N 0.000 114.407 114.554 -0.245 0.000 3.816 138 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 138 T CA 0.000 61.957 62.100 -0.238 0.000 1.349 138 T CB 0.000 68.768 68.868 -0.167 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658