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 2fri_1_X DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.928 3.960 -0.054 0.000 0.244 1 G C 0.000 174.855 174.900 -0.075 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 L N 1.216 122.353 121.223 -0.143 0.000 2.334 2 L HA 0.656 4.963 4.340 -0.054 0.000 0.275 2 L C 1.314 178.083 176.870 -0.168 0.000 1.036 2 L CA -0.474 54.130 54.840 -0.393 0.000 0.807 2 L CB 1.725 43.047 42.059 -1.228 0.000 1.231 2 L HN 0.831 nan 8.230 nan 0.000 0.438 3 S N -0.059 115.560 115.700 -0.134 0.000 2.608 3 S HA 0.122 4.559 4.470 -0.054 0.000 0.261 3 S C 0.667 175.325 174.600 0.097 0.000 1.314 3 S CA -0.533 57.668 58.200 0.002 0.000 0.992 3 S CB 0.574 63.765 63.200 -0.016 0.000 0.935 3 S HN 0.624 nan 8.310 nan 0.000 0.564 4 D N 1.818 122.311 120.400 0.155 0.000 2.123 4 D HA -0.074 4.534 4.640 -0.054 0.000 0.196 4 D C 2.114 178.504 176.300 0.149 0.000 0.992 4 D CA 1.771 55.890 54.000 0.198 0.000 0.833 4 D CB -1.099 39.777 40.800 0.125 0.000 0.954 4 D HN 0.791 nan 8.370 nan 0.000 0.455 5 G N 0.945 109.790 108.800 0.075 0.000 2.440 5 G HA2 -0.285 3.643 3.960 -0.054 0.000 0.218 5 G HA3 -0.285 3.643 3.960 -0.054 0.000 0.218 5 G C 1.562 176.481 174.900 0.031 0.000 1.154 5 G CA 0.736 45.864 45.100 0.048 0.000 0.767 5 G HN 0.314 nan 8.290 nan 0.000 0.552 6 E N -0.419 119.764 120.200 -0.028 0.000 2.072 6 E HA -0.128 4.189 4.350 -0.054 0.000 0.191 6 E C 2.225 178.770 176.600 -0.092 0.000 0.985 6 E CA 0.792 57.122 56.400 -0.117 0.000 0.801 6 E CB -0.226 29.324 29.700 -0.249 0.000 0.750 6 E HN 0.714 nan 8.360 nan 0.000 0.452 7 W N 1.546 122.854 121.300 0.013 0.000 2.338 7 W HA -0.206 4.418 4.660 -0.059 0.000 0.304 7 W C 2.605 179.133 176.519 0.014 0.000 1.212 7 W CA 0.964 58.315 57.345 0.010 0.000 1.264 7 W CB -0.069 29.395 29.460 0.007 0.000 1.142 7 W HN 0.175 nan 8.180 nan 0.000 0.512 8 Q N 0.055 120.002 119.800 0.245 0.000 2.084 8 Q HA -0.261 4.046 4.340 -0.054 0.000 0.202 8 Q C 2.326 178.400 176.000 0.124 0.000 0.978 8 Q CA 1.335 57.231 55.803 0.154 0.000 0.844 8 Q CB -0.225 28.576 28.738 0.105 0.000 0.898 8 Q HN 0.251 nan 8.270 nan 0.000 0.426 9 Q N -0.325 119.533 119.800 0.097 0.000 2.050 9 Q HA -0.139 4.169 4.340 -0.054 0.000 0.202 9 Q C 2.259 178.329 176.000 0.117 0.000 0.980 9 Q CA 1.468 57.321 55.803 0.082 0.000 0.840 9 Q CB -0.302 28.462 28.738 0.043 0.000 0.898 9 Q HN 0.313 nan 8.270 nan 0.000 0.424 10 V N 1.468 121.459 119.914 0.129 0.000 2.252 10 V HA -0.277 3.811 4.120 -0.054 0.000 0.249 10 V C 2.419 178.638 176.094 0.208 0.000 1.056 10 V CA 1.667 64.067 62.300 0.167 0.000 1.022 10 V CB -0.623 31.314 31.823 0.191 0.000 0.641 10 V HN 0.312 nan 8.190 nan 0.000 0.445 11 L N 0.122 121.468 121.223 0.205 0.000 2.291 11 L HA -0.103 4.205 4.340 -0.054 0.000 0.214 11 L C 2.414 179.385 176.870 0.168 0.000 1.120 11 L CA 1.223 56.175 54.840 0.187 0.000 0.799 11 L CB -0.717 41.421 42.059 0.133 0.000 0.925 11 L HN 0.493 nan 8.230 nan 0.000 0.446 12 N N 0.537 119.313 118.700 0.127 0.000 2.135 12 N HA -0.139 4.568 4.740 -0.054 0.000 0.186 12 N C 1.854 177.397 175.510 0.054 0.000 1.027 12 N CA 1.262 54.359 53.050 0.079 0.000 0.849 12 N CB 0.210 38.734 38.487 0.063 0.000 1.002 12 N HN 0.064 nan 8.380 nan 0.000 0.425 13 V N 0.886 120.849 119.914 0.082 0.000 2.324 13 V HA -0.225 3.862 4.120 -0.054 0.000 0.250 13 V C 2.124 178.201 176.094 -0.028 0.000 1.060 13 V CA 1.574 63.884 62.300 0.017 0.000 1.042 13 V CB -0.789 31.095 31.823 0.103 0.000 0.650 13 V HN 0.537 nan 8.190 nan 0.000 0.450 14 W N 1.044 122.280 121.300 -0.107 0.000 2.392 14 W HA -0.122 4.507 4.660 -0.052 0.000 0.279 14 W C 2.154 178.580 176.519 -0.155 0.000 1.225 14 W CA 1.256 58.521 57.345 -0.133 0.000 1.233 14 W CB -0.354 29.064 29.460 -0.071 0.000 1.122 14 W HN 0.401 nan 8.180 nan 0.000 0.561 15 G N 1.149 109.924 108.800 -0.042 0.000 2.469 15 G HA2 -0.340 3.587 3.960 -0.054 0.000 0.220 15 G HA3 -0.340 3.587 3.960 -0.054 0.000 0.220 15 G C 1.562 176.303 174.900 -0.265 0.000 1.136 15 G CA 1.191 46.218 45.100 -0.122 0.000 0.759 15 G HN 0.274 nan 8.290 nan 0.000 0.562 16 K N -0.172 120.013 120.400 -0.358 0.000 2.057 16 K HA 0.003 4.291 4.320 -0.054 0.000 0.207 16 K C 2.583 178.800 176.600 -0.638 0.000 1.049 16 K CA 1.088 57.100 56.287 -0.458 0.000 0.931 16 K CB -0.311 31.753 32.500 -0.726 0.000 0.714 16 K HN 0.224 nan 8.250 nan 0.000 0.440 17 V N 2.047 121.380 119.914 -0.967 0.000 2.343 17 V HA -0.231 3.857 4.120 -0.054 0.000 0.247 17 V C 1.927 177.502 176.094 -0.865 0.000 1.051 17 V CA 1.787 63.269 62.300 -1.363 0.000 1.036 17 V CB -0.448 30.315 31.823 -1.768 0.000 0.654 17 V HN 0.332 nan 8.190 nan 0.000 0.451 18 E N 0.239 120.026 120.200 -0.688 0.000 2.265 18 E HA -0.139 4.179 4.350 -0.054 0.000 0.196 18 E C 2.214 178.693 176.600 -0.202 0.000 0.996 18 E CA 1.043 57.231 56.400 -0.354 0.000 0.832 18 E CB -0.247 29.330 29.700 -0.205 0.000 0.756 18 E HN 0.621 nan 8.360 nan 0.000 0.491 19 A N 1.194 123.897 122.820 -0.195 0.000 2.066 19 A HA -0.120 4.167 4.320 -0.054 0.000 0.218 19 A C 0.991 178.551 177.584 -0.040 0.000 1.157 19 A CA 1.075 53.060 52.037 -0.086 0.000 0.670 19 A CB 0.303 19.272 19.000 -0.052 0.000 0.804 19 A HN 0.101 nan 8.150 nan 0.000 0.453 20 D N -1.761 118.616 120.400 -0.039 0.000 2.823 20 D HA 0.189 4.797 4.640 -0.054 0.000 0.255 20 D C 0.324 176.668 176.300 0.074 0.000 1.257 20 D CA -0.479 53.554 54.000 0.055 0.000 0.803 20 D CB -0.274 40.603 40.800 0.128 0.000 1.384 20 D HN 0.021 nan 8.370 nan 0.000 0.541 21 I N 1.735 122.279 120.570 -0.045 0.000 2.226 21 I HA -0.044 4.093 4.170 -0.054 0.000 0.245 21 I C 1.996 178.107 176.117 -0.010 0.000 1.100 21 I CA 1.902 63.154 61.300 -0.080 0.000 1.374 21 I CB 0.119 38.072 38.000 -0.078 0.000 1.057 21 I HN 0.320 nan 8.210 nan 0.000 0.413 22 A N 0.122 122.943 122.820 0.001 0.000 1.898 22 A HA -0.025 4.263 4.320 -0.054 0.000 0.216 22 A C 2.403 179.980 177.584 -0.012 0.000 1.181 22 A CA 1.531 53.568 52.037 -0.000 0.000 0.620 22 A CB -1.688 17.314 19.000 0.002 0.000 0.819 22 A HN 0.501 nan 8.150 nan 0.000 0.442 23 G N -1.140 107.652 108.800 -0.013 0.000 2.404 23 G HA2 -0.209 3.719 3.960 -0.054 0.000 0.215 23 G HA3 -0.209 3.719 3.960 -0.054 0.000 0.215 23 G C 1.383 176.206 174.900 -0.127 0.000 1.174 23 G CA 1.276 46.330 45.100 -0.077 0.000 0.780 23 G HN 0.667 nan 8.290 nan 0.000 0.537 24 H N 0.246 119.246 119.070 -0.116 0.000 2.321 24 H HA 0.014 4.537 4.556 -0.055 0.000 0.300 24 H C 2.835 178.094 175.328 -0.114 0.000 1.087 24 H CA 1.476 57.445 56.048 -0.132 0.000 1.319 24 H CB -0.423 29.224 29.762 -0.190 0.000 1.379 24 H HN 0.356 nan 8.280 nan 0.000 0.501 25 G N -0.022 108.789 108.800 0.018 0.000 2.421 25 G HA2 -0.336 3.592 3.960 -0.054 0.000 0.216 25 G HA3 -0.336 3.592 3.960 -0.054 0.000 0.216 25 G C 1.580 176.439 174.900 -0.068 0.000 1.171 25 G CA 0.861 45.949 45.100 -0.021 0.000 0.775 25 G HN 0.443 nan 8.290 nan 0.000 0.543 26 Q N 0.180 119.935 119.800 -0.076 0.000 2.030 26 Q HA -0.180 4.128 4.340 -0.054 0.000 0.204 26 Q C 2.427 178.345 176.000 -0.138 0.000 0.986 26 Q CA 1.894 57.630 55.803 -0.112 0.000 0.843 26 Q CB -0.236 28.448 28.738 -0.089 0.000 0.904 26 Q HN 0.641 nan 8.270 nan 0.000 0.420 27 E N -0.473 119.656 120.200 -0.120 0.000 2.110 27 E HA -0.162 4.155 4.350 -0.054 0.000 0.193 27 E C 2.131 178.673 176.600 -0.097 0.000 0.988 27 E CA 1.304 57.638 56.400 -0.111 0.000 0.804 27 E CB 0.060 29.684 29.700 -0.127 0.000 0.745 27 E HN 0.229 nan 8.360 nan 0.000 0.458 28 V N 1.592 121.455 119.914 -0.085 0.000 2.295 28 V HA -0.261 3.826 4.120 -0.054 0.000 0.246 28 V C 2.325 178.309 176.094 -0.185 0.000 1.049 28 V CA 1.520 63.777 62.300 -0.070 0.000 1.024 28 V CB -0.403 31.406 31.823 -0.023 0.000 0.648 28 V HN 0.270 nan 8.190 nan 0.000 0.447 29 L N -0.855 120.189 121.223 -0.299 0.000 2.093 29 L HA -0.156 4.152 4.340 -0.054 0.000 0.208 29 L C 2.351 178.758 176.870 -0.772 0.000 1.085 29 L CA 1.513 55.948 54.840 -0.674 0.000 0.755 29 L CB -0.470 41.161 42.059 -0.714 0.000 0.904 29 L HN 0.281 nan 8.230 nan 0.000 0.435 30 I N -0.377 119.965 120.570 -0.380 0.000 2.179 30 I HA -0.300 3.838 4.170 -0.054 0.000 0.242 30 I C 2.822 178.852 176.117 -0.145 0.000 1.088 30 I CA 0.968 62.150 61.300 -0.198 0.000 1.357 30 I CB -0.246 37.684 38.000 -0.117 0.000 1.051 30 I HN 0.228 nan 8.210 nan 0.000 0.409 31 R N 1.369 121.786 120.500 -0.138 0.000 2.083 31 R HA -0.217 4.091 4.340 -0.054 0.000 0.237 31 R C 2.148 178.397 176.300 -0.085 0.000 1.137 31 R CA 1.736 57.772 56.100 -0.107 0.000 0.951 31 R CB -0.950 29.315 30.300 -0.059 0.000 0.851 31 R HN 0.246 nan 8.270 nan 0.000 0.434 32 L N -0.365 120.790 121.223 -0.113 0.000 1.989 32 L HA -0.104 4.203 4.340 -0.054 0.000 0.211 32 L C 1.921 178.852 176.870 0.102 0.000 1.071 32 L CA 1.856 56.688 54.840 -0.013 0.000 0.749 32 L CB -0.696 41.270 42.059 -0.156 0.000 0.890 32 L HN 0.160 nan 8.230 nan 0.000 0.431 33 F N -0.260 119.677 119.950 -0.022 0.000 2.206 33 F HA -0.101 4.392 4.527 -0.057 0.000 0.298 33 F C 2.718 178.467 175.800 -0.085 0.000 1.090 33 F CA 1.385 59.353 58.000 -0.052 0.000 1.323 33 F CB -1.904 37.032 39.000 -0.108 0.000 1.028 33 F HN 0.331 nan 8.300 nan 0.000 0.492 34 T N -2.756 111.844 114.554 0.076 0.000 2.851 34 T HA 0.029 4.346 4.350 -0.054 0.000 0.262 34 T C 2.351 176.969 174.700 -0.137 0.000 1.043 34 T CA 1.135 63.215 62.100 -0.032 0.000 1.140 34 T CB -1.063 67.772 68.868 -0.055 0.000 0.872 34 T HN 0.226 nan 8.240 nan 0.000 0.446 35 G N 0.479 109.144 108.800 -0.225 0.000 2.448 35 G HA2 -0.012 3.915 3.960 -0.054 0.000 0.218 35 G HA3 -0.012 3.915 3.960 -0.054 0.000 0.218 35 G C 0.643 175.021 174.900 -0.870 0.000 1.135 35 G CA 0.185 44.963 45.100 -0.537 0.000 0.784 35 G HN 0.709 nan 8.290 nan 0.000 0.543 36 H N -0.567 118.385 119.070 -0.196 0.000 2.538 36 H HA 0.191 4.719 4.556 -0.046 0.000 0.239 36 H C -2.118 173.155 175.328 -0.092 0.000 1.401 36 H CA -1.282 54.617 56.048 -0.248 0.000 1.499 36 H CB 1.754 31.209 29.762 -0.511 0.000 1.624 36 H HN 0.098 nan 8.280 nan 0.000 0.524 37 P HA -0.208 nan 4.420 nan 0.000 0.220 37 P C 1.811 179.129 177.300 0.031 0.000 1.144 37 P CA 1.148 64.257 63.100 0.016 0.000 0.800 37 P CB 0.392 32.085 31.700 -0.012 0.000 0.772 38 E N -0.099 120.129 120.200 0.046 0.000 2.204 38 E HA -0.184 4.133 4.350 -0.054 0.000 0.195 38 E C 1.456 178.094 176.600 0.062 0.000 0.990 38 E CA 2.078 58.528 56.400 0.082 0.000 0.821 38 E CB -1.620 28.176 29.700 0.159 0.000 0.750 38 E HN 0.325 nan 8.360 nan 0.000 0.477 39 T N -0.175 114.360 114.554 -0.032 0.000 2.821 39 T HA -0.110 4.207 4.350 -0.054 0.000 0.267 39 T C 2.066 176.941 174.700 0.292 0.000 1.046 39 T CA 0.965 63.092 62.100 0.046 0.000 1.139 39 T CB -0.496 68.439 68.868 0.111 0.000 0.871 39 T HN 0.129 nan 8.240 nan 0.000 0.454 40 L N 1.333 122.603 121.223 0.078 0.000 2.127 40 L HA -0.040 4.268 4.340 -0.054 0.000 0.211 40 L C 2.428 179.316 176.870 0.030 0.000 1.089 40 L CA 1.739 56.429 54.840 -0.251 0.000 0.757 40 L CB -0.605 41.187 42.059 -0.446 0.000 0.899 40 L HN 0.125 nan 8.230 nan 0.000 0.434 41 E N -0.236 120.010 120.200 0.076 0.000 2.338 41 E HA -0.154 4.164 4.350 -0.054 0.000 0.197 41 E C 1.910 178.578 176.600 0.113 0.000 1.007 41 E CA 0.542 56.995 56.400 0.088 0.000 0.849 41 E CB -0.165 29.590 29.700 0.092 0.000 0.774 41 E HN 0.463 nan 8.360 nan 0.000 0.506 42 K N -0.127 120.366 120.400 0.156 0.000 2.366 42 K HA 0.020 4.308 4.320 -0.054 0.000 0.198 42 K C 0.199 176.711 176.600 -0.146 0.000 1.044 42 K CA 0.197 56.506 56.287 0.037 0.000 0.973 42 K CB -0.050 32.490 32.500 0.066 0.000 0.767 42 K HN 0.083 nan 8.250 nan 0.000 0.475 43 F N 1.059 121.016 119.950 0.012 0.000 2.308 43 F HA 0.135 4.630 4.527 -0.053 0.000 0.370 43 F C 1.018 176.752 175.800 -0.111 0.000 1.100 43 F CA -0.787 57.168 58.000 -0.075 0.000 1.108 43 F CB 1.193 40.190 39.000 -0.005 0.000 1.293 43 F HN -0.115 nan 8.300 nan 0.000 0.478 44 D N 1.439 121.852 120.400 0.022 0.000 2.182 44 D HA -0.209 4.399 4.640 -0.054 0.000 0.201 44 D C 2.058 178.350 176.300 -0.013 0.000 0.986 44 D CA 1.463 55.466 54.000 0.005 0.000 0.847 44 D CB 0.135 40.925 40.800 -0.017 0.000 0.942 44 D HN 0.543 nan 8.370 nan 0.000 0.467 45 K N -0.628 119.692 120.400 -0.134 0.000 2.525 45 K HA -0.015 4.272 4.320 -0.054 0.000 0.192 45 K C 0.325 176.783 176.600 -0.237 0.000 1.029 45 K CA 0.689 56.829 56.287 -0.246 0.000 1.029 45 K CB 0.124 32.356 32.500 -0.447 0.000 0.814 45 K HN 0.122 nan 8.250 nan 0.000 0.503 46 F N 1.361 121.347 119.950 0.059 0.000 2.767 46 F HA 0.235 4.729 4.527 -0.057 0.000 0.323 46 F C 0.886 176.498 175.800 -0.314 0.000 1.091 46 F CA -0.636 57.243 58.000 -0.201 0.000 1.192 46 F CB 0.662 39.406 39.000 -0.427 0.000 1.056 46 F HN -0.026 nan 8.300 nan 0.000 0.571 47 K N -0.103 120.312 120.400 0.025 0.000 2.555 47 K HA -0.116 4.172 4.320 -0.054 0.000 0.193 47 K C 1.177 177.765 176.600 -0.019 0.000 1.032 47 K CA 1.550 57.818 56.287 -0.033 0.000 1.004 47 K CB -1.140 31.367 32.500 0.011 0.000 0.804 47 K HN 0.473 nan 8.250 nan 0.000 0.496 48 H N -0.124 118.953 119.070 0.012 0.000 2.529 48 H HA 0.144 4.668 4.556 -0.054 0.000 0.277 48 H C 0.203 175.537 175.328 0.009 0.000 0.999 48 H CA -0.046 56.009 56.048 0.011 0.000 1.256 48 H CB -0.163 29.610 29.762 0.019 0.000 1.402 48 H HN 0.045 nan 8.280 nan 0.000 0.566 49 L N 2.129 123.018 121.223 -0.556 0.000 2.462 49 L HA 0.070 4.377 4.340 -0.054 0.000 0.283 49 L C 0.907 177.673 176.870 -0.174 0.000 1.166 49 L CA -0.336 54.280 54.840 -0.374 0.000 0.964 49 L CB 0.532 42.351 42.059 -0.399 0.000 1.294 49 L HN 0.229 nan 8.230 nan 0.000 0.449 50 K N 0.980 121.329 120.400 -0.086 0.000 2.062 50 K HA 0.011 4.299 4.320 -0.054 0.000 0.205 50 K C 1.021 177.591 176.600 -0.050 0.000 1.051 50 K CA 0.815 57.071 56.287 -0.052 0.000 0.941 50 K CB 0.012 32.501 32.500 -0.018 0.000 0.719 50 K HN 0.664 nan 8.250 nan 0.000 0.440 51 T N -2.714 111.813 114.554 -0.044 0.000 2.932 51 T HA 0.263 4.580 4.350 -0.054 0.000 0.289 51 T C 1.019 175.696 174.700 -0.039 0.000 1.039 51 T CA -0.802 61.277 62.100 -0.035 0.000 1.024 51 T CB 2.533 71.388 68.868 -0.022 0.000 1.090 51 T HN 0.112 nan 8.240 nan 0.000 0.496 52 E N 0.703 120.883 120.200 -0.033 0.000 2.160 52 E HA -0.144 4.174 4.350 -0.054 0.000 0.195 52 E C 2.189 178.770 176.600 -0.031 0.000 0.991 52 E CA 1.255 57.636 56.400 -0.032 0.000 0.810 52 E CB -0.486 29.195 29.700 -0.032 0.000 0.742 52 E HN 0.794 nan 8.360 nan 0.000 0.466 53 A N 1.045 123.850 122.820 -0.025 0.000 1.908 53 A HA -0.248 4.039 4.320 -0.054 0.000 0.218 53 A C 1.914 179.489 177.584 -0.014 0.000 1.181 53 A CA 1.803 53.829 52.037 -0.019 0.000 0.627 53 A CB -0.534 18.458 19.000 -0.013 0.000 0.818 53 A HN 0.332 nan 8.150 nan 0.000 0.445 54 E N -0.621 119.571 120.200 -0.014 0.000 2.077 54 E HA -0.179 4.138 4.350 -0.054 0.000 0.193 54 E C 2.100 178.688 176.600 -0.020 0.000 0.989 54 E CA 1.546 57.944 56.400 -0.003 0.000 0.800 54 E CB -0.287 29.411 29.700 -0.004 0.000 0.746 54 E HN 0.669 nan 8.360 nan 0.000 0.452 55 M N 0.352 119.922 119.600 -0.050 0.000 2.086 55 M HA -0.188 4.259 4.480 -0.054 0.000 0.261 55 M C 2.304 178.569 176.300 -0.058 0.000 1.067 55 M CA 1.326 56.583 55.300 -0.071 0.000 1.116 55 M CB -0.130 32.437 32.600 -0.055 0.000 1.348 55 M HN -0.134 nan 8.290 nan 0.000 0.407 56 K N 0.560 120.933 120.400 -0.044 0.000 2.147 56 K HA -0.040 4.247 4.320 -0.054 0.000 0.205 56 K C 1.659 178.245 176.600 -0.024 0.000 1.049 56 K CA 1.515 57.777 56.287 -0.040 0.000 0.936 56 K CB -0.205 32.273 32.500 -0.036 0.000 0.722 56 K HN 0.317 nan 8.250 nan 0.000 0.446 57 A N -0.495 122.320 122.820 -0.008 0.000 2.218 57 A HA 0.093 4.381 4.320 -0.054 0.000 0.209 57 A C 0.788 178.390 177.584 0.030 0.000 1.168 57 A CA 0.223 52.266 52.037 0.010 0.000 0.804 57 A CB -0.096 18.914 19.000 0.016 0.000 0.834 57 A HN 0.195 nan 8.150 nan 0.000 0.482 58 S N 0.651 116.370 115.700 0.032 0.000 2.430 58 S HA 0.165 4.602 4.470 -0.054 0.000 0.282 58 S C 0.817 175.458 174.600 0.069 0.000 1.186 58 S CA -0.466 57.779 58.200 0.076 0.000 1.060 58 S CB 0.186 63.434 63.200 0.081 0.000 0.966 58 S HN 0.402 nan 8.310 nan 0.000 0.501 59 E N 3.708 123.959 120.200 0.084 0.000 2.208 59 E HA -0.101 4.216 4.350 -0.054 0.000 0.193 59 E C 1.188 177.860 176.600 0.119 0.000 0.988 59 E CA 0.815 57.261 56.400 0.077 0.000 0.828 59 E CB -0.134 29.604 29.700 0.064 0.000 0.763 59 E HN 0.813 nan 8.360 nan 0.000 0.478 60 D N 0.597 121.106 120.400 0.182 0.000 2.183 60 D HA -0.085 4.523 4.640 -0.054 0.000 0.203 60 D C 2.047 178.580 176.300 0.388 0.000 0.969 60 D CA 0.312 54.476 54.000 0.273 0.000 0.842 60 D CB 0.026 41.008 40.800 0.303 0.000 0.957 60 D HN 0.098 nan 8.370 nan 0.000 0.484 61 L N 0.315 121.688 121.223 0.249 0.000 2.046 61 L HA -0.145 4.163 4.340 -0.054 0.000 0.208 61 L C 2.299 179.173 176.870 0.006 0.000 1.077 61 L CA 1.434 56.213 54.840 -0.102 0.000 0.747 61 L CB -0.316 41.499 42.059 -0.407 0.000 0.896 61 L HN -0.042 nan 8.230 nan 0.000 0.432 62 K N 0.192 120.607 120.400 0.025 0.000 2.063 62 K HA -0.294 3.993 4.320 -0.054 0.000 0.208 62 K C 2.274 178.915 176.600 0.069 0.000 1.048 62 K CA 1.948 58.249 56.287 0.023 0.000 0.928 62 K CB -0.155 32.355 32.500 0.016 0.000 0.713 62 K HN 0.258 nan 8.250 nan 0.000 0.442 63 K N -0.242 120.231 120.400 0.120 0.000 2.009 63 K HA -0.269 4.019 4.320 -0.054 0.000 0.210 63 K C 2.207 178.913 176.600 0.177 0.000 1.049 63 K CA 2.099 58.469 56.287 0.139 0.000 0.929 63 K CB -0.314 32.282 32.500 0.161 0.000 0.714 63 K HN 0.285 nan 8.250 nan 0.000 0.440 64 H N -0.467 118.717 119.070 0.189 0.000 2.387 64 H HA -0.037 4.485 4.556 -0.056 0.000 0.299 64 H C 1.838 177.251 175.328 0.142 0.000 1.090 64 H CA 2.077 58.260 56.048 0.225 0.000 1.332 64 H CB -0.528 29.482 29.762 0.415 0.000 1.386 64 H HN 0.419 nan 8.280 nan 0.000 0.516 65 G N -1.206 107.635 108.800 0.067 0.000 2.440 65 G HA2 -0.296 3.631 3.960 -0.054 0.000 0.218 65 G HA3 -0.296 3.631 3.960 -0.054 0.000 0.218 65 G C 1.778 176.664 174.900 -0.024 0.000 1.154 65 G CA 1.377 46.468 45.100 -0.015 0.000 0.767 65 G HN 0.458 nan 8.290 nan 0.000 0.552 66 T N 0.758 115.313 114.554 0.000 0.000 2.746 66 T HA -0.114 4.203 4.350 -0.054 0.000 0.267 66 T C 2.533 177.233 174.700 -0.001 0.000 1.039 66 T CA 1.226 63.330 62.100 0.008 0.000 1.142 66 T CB -0.281 68.602 68.868 0.024 0.000 0.866 66 T HN 0.067 nan 8.240 nan 0.000 0.444 67 V N 1.137 121.029 119.914 -0.036 0.000 2.295 67 V HA -0.156 3.932 4.120 -0.054 0.000 0.246 67 V C 2.646 178.703 176.094 -0.062 0.000 1.049 67 V CA 1.354 63.626 62.300 -0.048 0.000 1.024 67 V CB -0.675 31.104 31.823 -0.073 0.000 0.648 67 V HN 0.314 nan 8.190 nan 0.000 0.447 68 V N -0.269 119.560 119.914 -0.142 0.000 2.261 68 V HA -0.247 3.840 4.120 -0.054 0.000 0.246 68 V C 2.267 178.381 176.094 0.033 0.000 1.047 68 V CA 2.065 64.334 62.300 -0.051 0.000 1.015 68 V CB -0.509 31.289 31.823 -0.043 0.000 0.642 68 V HN 0.433 nan 8.190 nan 0.000 0.446 69 L N -0.473 120.789 121.223 0.066 0.000 2.201 69 L HA -0.129 4.178 4.340 -0.054 0.000 0.212 69 L C 2.581 179.610 176.870 0.265 0.000 1.105 69 L CA 1.561 56.519 54.840 0.197 0.000 0.775 69 L CB -0.962 41.173 42.059 0.127 0.000 0.913 69 L HN 0.389 nan 8.230 nan 0.000 0.440 70 T N 0.162 114.801 114.554 0.142 0.000 2.708 70 T HA -0.161 4.156 4.350 -0.054 0.000 0.266 70 T C 2.071 176.818 174.700 0.079 0.000 1.037 70 T CA 1.375 63.552 62.100 0.129 0.000 1.146 70 T CB -0.160 68.754 68.868 0.077 0.000 0.865 70 T HN 0.447 nan 8.240 nan 0.000 0.435 71 A N 1.395 124.243 122.820 0.047 0.000 1.883 71 A HA -0.043 4.245 4.320 -0.054 0.000 0.217 71 A C 2.248 179.798 177.584 -0.056 0.000 1.186 71 A CA 1.410 53.457 52.037 0.016 0.000 0.624 71 A CB -0.909 18.115 19.000 0.040 0.000 0.822 71 A HN 0.396 nan 8.150 nan 0.000 0.444 72 L N 0.198 121.363 121.223 -0.098 0.000 2.046 72 L HA -0.038 4.270 4.340 -0.054 0.000 0.208 72 L C 2.409 178.997 176.870 -0.470 0.000 1.077 72 L CA 2.357 57.010 54.840 -0.311 0.000 0.747 72 L CB -1.186 40.691 42.059 -0.304 0.000 0.896 72 L HN 0.318 nan 8.230 nan 0.000 0.432 73 G N -1.125 107.455 108.800 -0.366 0.000 2.418 73 G HA2 -0.227 3.700 3.960 -0.054 0.000 0.217 73 G HA3 -0.227 3.700 3.960 -0.054 0.000 0.217 73 G C 1.540 176.216 174.900 -0.373 0.000 1.158 73 G CA 0.616 45.336 45.100 -0.633 0.000 0.771 73 G HN 0.598 nan 8.290 nan 0.000 0.545 74 G N 1.006 109.712 108.800 -0.157 0.000 2.440 74 G HA2 -0.194 3.733 3.960 -0.054 0.000 0.218 74 G HA3 -0.194 3.733 3.960 -0.054 0.000 0.218 74 G C 1.780 176.606 174.900 -0.123 0.000 1.154 74 G CA 0.863 45.902 45.100 -0.102 0.000 0.767 74 G HN 0.449 nan 8.290 nan 0.000 0.552 75 I N 0.327 120.814 120.570 -0.138 0.000 2.179 75 I HA -0.146 3.992 4.170 -0.054 0.000 0.242 75 I C 2.737 178.797 176.117 -0.096 0.000 1.088 75 I CA 0.774 62.028 61.300 -0.076 0.000 1.357 75 I CB -0.227 37.721 38.000 -0.087 0.000 1.051 75 I HN 0.132 nan 8.210 nan 0.000 0.409 76 L N 0.396 121.469 121.223 -0.252 0.000 2.083 76 L HA -0.218 4.090 4.340 -0.054 0.000 0.209 76 L C 2.336 179.048 176.870 -0.262 0.000 1.083 76 L CA 1.452 56.161 54.840 -0.218 0.000 0.752 76 L CB -0.577 41.217 42.059 -0.441 0.000 0.899 76 L HN 0.185 nan 8.230 nan 0.000 0.433 77 K N -0.224 120.014 120.400 -0.270 0.000 2.442 77 K HA -0.099 4.188 4.320 -0.054 0.000 0.198 77 K C 1.659 178.115 176.600 -0.241 0.000 1.042 77 K CA 0.512 56.665 56.287 -0.223 0.000 0.958 77 K CB 0.096 32.504 32.500 -0.154 0.000 0.766 77 K HN 0.113 nan 8.250 nan 0.000 0.474 78 K N 0.800 121.061 120.400 -0.231 0.000 2.459 78 K HA 0.025 4.312 4.320 -0.054 0.000 0.193 78 K C -0.004 176.367 176.600 -0.380 0.000 1.030 78 K CA 0.316 56.479 56.287 -0.207 0.000 1.026 78 K CB 0.177 32.638 32.500 -0.064 0.000 0.809 78 K HN 0.076 nan 8.250 nan 0.000 0.504 79 K N 0.098 120.018 120.400 -0.801 0.000 3.148 79 K HA -0.248 4.039 4.320 -0.054 0.000 0.267 79 K C 0.646 176.633 176.600 -1.023 0.000 0.996 79 K CA 0.335 55.515 56.287 -1.845 0.000 0.737 79 K CB -1.948 29.627 32.500 -1.542 0.000 1.308 79 K HN 0.513 nan 8.250 nan 0.000 0.470 80 G N -0.293 108.176 108.800 -0.552 0.000 2.241 80 G HA2 -0.314 3.613 3.960 -0.054 0.000 0.244 80 G HA3 -0.314 3.613 3.960 -0.054 0.000 0.244 80 G C -0.068 174.346 174.900 -0.811 0.000 0.998 80 G CA 0.468 45.274 45.100 -0.489 0.000 0.621 80 G HN 0.590 nan 8.290 nan 0.000 0.519 81 H N 1.114 119.934 119.070 -0.417 0.000 2.768 81 H HA 0.443 4.969 4.556 -0.050 0.000 0.219 81 H C 1.347 176.582 175.328 -0.154 0.000 1.898 81 H CA 0.531 56.423 56.048 -0.261 0.000 1.313 81 H CB -0.550 29.102 29.762 -0.185 0.000 1.701 81 H HN 0.789 nan 8.280 nan 0.000 0.534 82 H N -1.070 118.008 119.070 0.013 0.000 2.581 82 H HA 0.131 4.654 4.556 -0.055 0.000 0.275 82 H C 1.248 176.589 175.328 0.020 0.000 1.126 82 H CA -0.030 56.027 56.048 0.014 0.000 1.097 82 H CB 0.623 30.396 29.762 0.019 0.000 1.626 82 H HN 0.339 nan 8.280 nan 0.000 0.565 83 E N 2.738 123.067 120.200 0.216 0.000 2.070 83 E HA -0.210 4.108 4.350 -0.054 0.000 0.197 83 E C 2.347 179.005 176.600 0.097 0.000 1.004 83 E CA 2.222 58.713 56.400 0.151 0.000 0.805 83 E CB -0.288 29.462 29.700 0.084 0.000 0.744 83 E HN 0.520 nan 8.360 nan 0.000 0.451 84 A N 0.048 122.915 122.820 0.078 0.000 1.933 84 A HA -0.180 4.108 4.320 -0.054 0.000 0.218 84 A C 2.051 179.666 177.584 0.053 0.000 1.175 84 A CA 1.857 53.926 52.037 0.054 0.000 0.628 84 A CB -0.593 18.432 19.000 0.041 0.000 0.814 84 A HN 0.317 nan 8.150 nan 0.000 0.444 85 E N -0.575 119.665 120.200 0.066 0.000 2.112 85 E HA -0.010 4.307 4.350 -0.054 0.000 0.190 85 E C 1.912 178.537 176.600 0.041 0.000 0.979 85 E CA 0.875 57.307 56.400 0.054 0.000 0.814 85 E CB -0.224 29.510 29.700 0.058 0.000 0.762 85 E HN 0.599 nan 8.360 nan 0.000 0.460 86 L N 0.482 121.720 121.223 0.024 0.000 2.127 86 L HA -0.027 4.281 4.340 -0.054 0.000 0.203 86 L C 2.232 179.092 176.870 -0.016 0.000 1.080 86 L CA 1.076 55.892 54.840 -0.039 0.000 0.768 86 L CB -0.058 41.898 42.059 -0.172 0.000 0.924 86 L HN -0.008 nan 8.230 nan 0.000 0.444 87 K N 0.217 120.625 120.400 0.014 0.000 2.015 87 K HA -0.195 4.093 4.320 -0.054 0.000 0.216 87 K C -0.613 176.004 176.600 0.028 0.000 1.052 87 K CA 2.194 58.493 56.287 0.020 0.000 0.937 87 K CB -1.107 31.410 32.500 0.028 0.000 0.719 87 K HN 0.298 nan 8.250 nan 0.000 0.446 88 P HA -0.167 nan 4.420 nan 0.000 0.216 88 P C 1.549 178.898 177.300 0.082 0.000 1.150 88 P CA 1.351 64.479 63.100 0.048 0.000 0.837 88 P CB -0.050 31.680 31.700 0.051 0.000 0.786 89 L N -0.510 120.764 121.223 0.085 0.000 2.027 89 L HA -0.105 4.202 4.340 -0.054 0.000 0.206 89 L C 2.826 179.774 176.870 0.130 0.000 1.074 89 L CA 1.482 56.396 54.840 0.123 0.000 0.745 89 L CB -1.237 40.844 42.059 0.038 0.000 0.898 89 L HN -0.068 nan 8.230 nan 0.000 0.433 90 A N -0.337 122.516 122.820 0.054 0.000 1.892 90 A HA -0.282 4.005 4.320 -0.054 0.000 0.218 90 A C 2.213 179.892 177.584 0.158 0.000 1.188 90 A CA 1.845 53.963 52.037 0.136 0.000 0.631 90 A CB -0.517 18.523 19.000 0.067 0.000 0.822 90 A HN 0.515 nan 8.150 nan 0.000 0.447 91 Q N -0.269 119.567 119.800 0.060 0.000 2.083 91 Q HA -0.124 4.184 4.340 -0.054 0.000 0.198 91 Q C 2.534 178.479 176.000 -0.091 0.000 0.969 91 Q CA 1.769 57.554 55.803 -0.031 0.000 0.838 91 Q CB -0.306 28.415 28.738 -0.028 0.000 0.900 91 Q HN 0.866 nan 8.270 nan 0.000 0.436 92 S N 0.083 115.774 115.700 -0.014 0.000 2.383 92 S HA -0.175 4.262 4.470 -0.054 0.000 0.227 92 S C 1.586 176.014 174.600 -0.286 0.000 1.026 92 S CA 1.198 59.301 58.200 -0.162 0.000 0.981 92 S CB -0.405 62.770 63.200 -0.042 0.000 0.818 92 S HN 0.391 nan 8.310 nan 0.000 0.472 93 H N 1.762 120.795 119.070 -0.062 0.000 2.428 93 H HA 0.387 4.910 4.556 -0.056 0.000 0.296 93 H C 2.447 177.587 175.328 -0.313 0.000 1.062 93 H CA 1.205 57.269 56.048 0.026 0.000 1.350 93 H CB -0.550 29.346 29.762 0.223 0.000 1.403 93 H HN 0.584 nan 8.280 nan 0.000 0.533 94 A N -0.297 122.218 122.820 -0.508 0.000 1.855 94 A HA -0.106 4.182 4.320 -0.054 0.000 0.213 94 A C 2.305 179.220 177.584 -1.115 0.000 1.195 94 A CA 1.893 53.076 52.037 -1.423 0.000 0.610 94 A CB -0.669 17.518 19.000 -1.355 0.000 0.837 94 A HN 0.410 nan 8.150 nan 0.000 0.444 95 T N -0.894 113.295 114.554 -0.608 0.000 2.894 95 T HA 0.012 4.330 4.350 -0.054 0.000 0.258 95 T C 1.978 176.463 174.700 -0.359 0.000 1.043 95 T CA 1.441 63.290 62.100 -0.417 0.000 1.141 95 T CB 0.010 68.717 68.868 -0.267 0.000 0.873 95 T HN 0.508 nan 8.240 nan 0.000 0.449 96 K N -0.021 120.120 120.400 -0.431 0.000 2.121 96 K HA -0.007 4.281 4.320 -0.054 0.000 0.203 96 K C 2.107 178.478 176.600 -0.381 0.000 1.041 96 K CA 0.586 56.610 56.287 -0.439 0.000 0.969 96 K CB 0.097 32.229 32.500 -0.614 0.000 0.799 96 K HN 0.274 nan 8.250 nan 0.000 0.456 97 H N 0.929 119.837 119.070 -0.270 0.000 2.544 97 H HA 0.151 4.672 4.556 -0.057 0.000 0.269 97 H C -0.058 175.151 175.328 -0.198 0.000 0.970 97 H CA 0.590 56.477 56.048 -0.268 0.000 1.219 97 H CB 0.223 29.744 29.762 -0.402 0.000 1.421 97 H HN 0.162 nan 8.280 nan 0.000 0.555 98 K N 0.687 120.970 120.400 -0.195 0.000 3.244 98 K HA -0.120 4.167 4.320 -0.054 0.000 0.270 98 K C -0.869 175.815 176.600 0.140 0.000 1.016 98 K CA 0.102 56.326 56.287 -0.106 0.000 0.754 98 K CB -1.221 31.313 32.500 0.056 0.000 1.326 98 K HN 0.137 nan 8.250 nan 0.000 0.465 99 I N 1.365 121.992 120.570 0.095 0.000 2.291 99 I HA 0.198 4.336 4.170 -0.054 0.000 0.290 99 I C -1.862 174.467 176.117 0.354 0.000 1.050 99 I CA -2.851 58.577 61.300 0.214 0.000 1.245 99 I CB 0.168 38.374 38.000 0.343 0.000 1.405 99 I HN -0.063 nan 8.210 nan 0.000 0.478 100 P HA 0.090 nan 4.420 nan 0.000 0.268 100 P C 1.273 178.601 177.300 0.047 0.000 1.208 100 P CA -0.154 62.925 63.100 -0.035 0.000 0.777 100 P CB 1.201 32.623 31.700 -0.462 0.000 0.875 101 I N 2.293 122.938 120.570 0.126 0.000 2.335 101 I HA -0.281 3.857 4.170 -0.054 0.000 0.251 101 I C 2.111 178.140 176.117 -0.146 0.000 1.129 101 I CA 1.848 63.105 61.300 -0.072 0.000 1.402 101 I CB -0.312 37.596 38.000 -0.154 0.000 1.069 101 I HN 0.244 nan 8.210 nan 0.000 0.424 102 K N -0.079 120.198 120.400 -0.205 0.000 2.113 102 K HA -0.248 4.040 4.320 -0.054 0.000 0.208 102 K C 1.899 178.150 176.600 -0.581 0.000 1.047 102 K CA 1.871 57.925 56.287 -0.389 0.000 0.928 102 K CB -0.426 31.861 32.500 -0.354 0.000 0.716 102 K HN 0.387 nan 8.250 nan 0.000 0.446 103 Y N 0.300 120.350 120.300 -0.417 0.000 2.373 103 Y HA -0.029 4.495 4.550 -0.044 0.000 0.293 103 Y C 1.842 177.710 175.900 -0.053 0.000 1.129 103 Y CA 0.558 58.528 58.100 -0.216 0.000 1.226 103 Y CB -0.483 38.057 38.460 0.133 0.000 1.000 103 Y HN 0.012 nan 8.280 nan 0.000 0.549 104 L N -0.301 120.983 121.223 0.102 0.000 2.093 104 L HA -0.168 4.139 4.340 -0.054 0.000 0.208 104 L C 2.458 179.373 176.870 0.075 0.000 1.085 104 L CA 1.392 56.296 54.840 0.106 0.000 0.755 104 L CB -0.459 41.598 42.059 -0.003 0.000 0.904 104 L HN 0.176 nan 8.230 nan 0.000 0.435 105 E N 0.508 120.681 120.200 -0.045 0.000 2.038 105 E HA -0.243 4.075 4.350 -0.054 0.000 0.195 105 E C 2.235 178.901 176.600 0.110 0.000 1.000 105 E CA 1.579 57.969 56.400 -0.016 0.000 0.803 105 E CB -0.041 29.590 29.700 -0.117 0.000 0.750 105 E HN 0.296 nan 8.360 nan 0.000 0.448 106 F N 1.057 121.009 119.950 0.004 0.000 2.091 106 F HA -0.193 4.320 4.527 -0.024 0.000 0.299 106 F C 2.473 178.282 175.800 0.015 0.000 1.103 106 F CA 0.915 58.847 58.000 -0.113 0.000 1.228 106 F CB -0.923 37.821 39.000 -0.427 0.000 0.984 106 F HN 0.139 nan 8.300 nan 0.000 0.477 107 I N -0.905 119.823 120.570 0.263 0.000 2.394 107 I HA -0.257 3.881 4.170 -0.054 0.000 0.251 107 I C 2.250 178.472 176.117 0.175 0.000 1.136 107 I CA 0.878 62.298 61.300 0.200 0.000 1.425 107 I CB -0.210 37.914 38.000 0.207 0.000 1.079 107 I HN 0.025 nan 8.210 nan 0.000 0.425 108 S N 0.715 116.526 115.700 0.184 0.000 2.356 108 S HA -0.208 4.229 4.470 -0.054 0.000 0.223 108 S C 1.539 176.243 174.600 0.174 0.000 1.032 108 S CA 1.639 59.940 58.200 0.167 0.000 1.005 108 S CB -0.370 62.930 63.200 0.167 0.000 0.867 108 S HN 0.500 nan 8.310 nan 0.000 0.449 109 D N 1.745 122.260 120.400 0.192 0.000 2.123 109 D HA -0.028 4.579 4.640 -0.054 0.000 0.196 109 D C 2.127 178.554 176.300 0.211 0.000 0.992 109 D CA 1.232 55.355 54.000 0.205 0.000 0.833 109 D CB -0.524 40.410 40.800 0.223 0.000 0.954 109 D HN 0.380 nan 8.370 nan 0.000 0.455 110 A N 0.621 123.552 122.820 0.186 0.000 1.908 110 A HA -0.163 4.125 4.320 -0.054 0.000 0.218 110 A C 2.381 180.066 177.584 0.169 0.000 1.181 110 A CA 0.982 53.114 52.037 0.158 0.000 0.627 110 A CB -0.734 18.326 19.000 0.101 0.000 0.818 110 A HN 0.209 nan 8.150 nan 0.000 0.445 111 I N -0.055 120.602 120.570 0.145 0.000 2.179 111 I HA -0.245 3.893 4.170 -0.054 0.000 0.242 111 I C 2.197 178.385 176.117 0.118 0.000 1.088 111 I CA 0.940 62.310 61.300 0.117 0.000 1.357 111 I CB -0.267 37.803 38.000 0.117 0.000 1.051 111 I HN 0.253 nan 8.210 nan 0.000 0.409 112 I N 0.340 121.025 120.570 0.191 0.000 2.163 112 I HA -0.336 3.801 4.170 -0.054 0.000 0.243 112 I C 2.618 178.919 176.117 0.306 0.000 1.085 112 I CA 1.964 63.433 61.300 0.283 0.000 1.347 112 I CB -1.662 36.539 38.000 0.335 0.000 1.044 112 I HN 0.375 nan 8.210 nan 0.000 0.408 113 H N 1.019 120.210 119.070 0.202 0.000 2.293 113 H HA -0.114 4.410 4.556 -0.055 0.000 0.300 113 H C 2.198 177.602 175.328 0.126 0.000 1.082 113 H CA 2.177 58.334 56.048 0.183 0.000 1.308 113 H CB -0.133 29.697 29.762 0.113 0.000 1.375 113 H HN 0.017 nan 8.280 nan 0.000 0.495 114 V N 0.725 120.697 119.914 0.096 0.000 2.392 114 V HA -0.259 3.829 4.120 -0.054 0.000 0.249 114 V C 2.701 178.741 176.094 -0.090 0.000 1.059 114 V CA 1.855 64.143 62.300 -0.019 0.000 1.051 114 V CB -0.653 31.186 31.823 0.027 0.000 0.658 114 V HN 0.413 nan 8.190 nan 0.000 0.455 115 L N -1.078 120.079 121.223 -0.110 0.000 2.017 115 L HA -0.189 4.119 4.340 -0.054 0.000 0.208 115 L C 2.679 179.456 176.870 -0.155 0.000 1.073 115 L CA 1.585 56.268 54.840 -0.260 0.000 0.745 115 L CB -0.838 40.651 42.059 -0.951 0.000 0.894 115 L HN 0.396 nan 8.230 nan 0.000 0.432 116 H N -1.396 117.688 119.070 0.023 0.000 2.387 116 H HA -0.140 4.382 4.556 -0.055 0.000 0.299 116 H C 2.598 177.880 175.328 -0.077 0.000 1.090 116 H CA 1.709 57.811 56.048 0.090 0.000 1.332 116 H CB -0.033 29.790 29.762 0.100 0.000 1.386 116 H HN 0.256 nan 8.280 nan 0.000 0.516 117 S N 0.264 115.895 115.700 -0.115 0.000 2.383 117 S HA -0.081 4.356 4.470 -0.054 0.000 0.227 117 S C 1.902 176.389 174.600 -0.189 0.000 1.026 117 S CA 1.023 59.107 58.200 -0.194 0.000 0.981 117 S CB 0.144 63.167 63.200 -0.295 0.000 0.818 117 S HN 0.366 nan 8.310 nan 0.000 0.472 118 K N -0.525 119.708 120.400 -0.279 0.000 2.314 118 K HA 0.088 4.376 4.320 -0.054 0.000 0.198 118 K C 0.089 176.259 176.600 -0.718 0.000 1.045 118 K CA 0.577 56.541 56.287 -0.538 0.000 0.988 118 K CB 0.105 32.155 32.500 -0.750 0.000 0.783 118 K HN 0.479 nan 8.250 nan 0.000 0.484 119 H N 0.390 119.432 119.070 -0.046 0.000 2.716 119 H HA 0.187 4.710 4.556 -0.055 0.000 0.230 119 H C -2.647 172.717 175.328 0.060 0.000 1.401 119 H CA -1.981 54.063 56.048 -0.006 0.000 1.168 119 H CB 0.363 30.106 29.762 -0.031 0.000 1.935 119 H HN 0.053 nan 8.280 nan 0.000 0.538 120 P HA 0.055 nan 4.420 nan 0.000 0.267 120 P C 1.211 178.591 177.300 0.133 0.000 1.209 120 P CA 1.108 64.288 63.100 0.132 0.000 0.763 120 P CB 1.082 32.813 31.700 0.053 0.000 0.816 121 G N 2.993 111.892 108.800 0.166 0.000 2.179 121 G HA2 -0.259 3.668 3.960 -0.054 0.000 0.260 121 G HA3 -0.259 3.668 3.960 -0.054 0.000 0.260 121 G C 0.502 175.478 174.900 0.128 0.000 0.977 121 G CA 0.492 45.664 45.100 0.121 0.000 0.641 121 G HN 0.569 nan 8.290 nan 0.000 0.533 122 D N -1.196 119.307 120.400 0.173 0.000 2.501 122 D HA 0.366 4.973 4.640 -0.054 0.000 0.224 122 D C -0.269 176.156 176.300 0.208 0.000 1.202 122 D CA -0.500 53.591 54.000 0.152 0.000 0.829 122 D CB -0.023 40.858 40.800 0.135 0.000 1.023 122 D HN 0.143 nan 8.370 nan 0.000 0.499 123 F N 0.819 120.782 119.950 0.022 0.000 2.564 123 F HA 0.596 5.089 4.527 -0.057 0.000 0.361 123 F C 0.419 176.226 175.800 0.011 0.000 1.161 123 F CA -1.150 56.809 58.000 -0.068 0.000 1.198 123 F CB 0.355 39.194 39.000 -0.269 0.000 1.424 123 F HN -0.108 nan 8.300 nan 0.000 0.517 124 G N 1.855 110.636 108.800 -0.032 0.000 2.667 124 G HA2 0.369 4.297 3.960 -0.054 0.000 0.250 124 G HA3 0.369 4.297 3.960 -0.054 0.000 0.250 124 G C 0.877 175.656 174.900 -0.202 0.000 1.212 124 G CA -0.048 45.005 45.100 -0.077 0.000 0.874 124 G HN 0.829 nan 8.290 nan 0.000 0.561 125 A N 0.390 123.139 122.820 -0.119 0.000 1.908 125 A HA -0.123 4.165 4.320 -0.054 0.000 0.218 125 A C 2.106 179.608 177.584 -0.137 0.000 1.181 125 A CA 2.367 54.329 52.037 -0.127 0.000 0.627 125 A CB -0.570 18.389 19.000 -0.069 0.000 0.818 125 A HN 0.732 nan 8.150 nan 0.000 0.445 126 D N 0.601 120.943 120.400 -0.097 0.000 2.097 126 D HA -0.080 4.528 4.640 -0.054 0.000 0.195 126 D C 1.865 178.110 176.300 -0.093 0.000 0.989 126 D CA 1.748 55.702 54.000 -0.076 0.000 0.827 126 D CB -0.968 39.807 40.800 -0.042 0.000 0.966 126 D HN 0.399 nan 8.370 nan 0.000 0.456 127 A N 0.462 123.217 122.820 -0.109 0.000 1.883 127 A HA -0.282 4.005 4.320 -0.054 0.000 0.217 127 A C 2.322 179.803 177.584 -0.173 0.000 1.186 127 A CA 2.225 54.225 52.037 -0.063 0.000 0.624 127 A CB -1.065 17.963 19.000 0.046 0.000 0.822 127 A HN 0.402 nan 8.150 nan 0.000 0.444 128 Q N -0.662 118.787 119.800 -0.585 0.000 2.084 128 Q HA -0.120 4.188 4.340 -0.054 0.000 0.202 128 Q C 2.058 177.968 176.000 -0.150 0.000 0.978 128 Q CA 1.703 57.175 55.803 -0.551 0.000 0.844 128 Q CB -0.556 27.822 28.738 -0.600 0.000 0.898 128 Q HN 0.588 nan 8.270 nan 0.000 0.426 129 G N 0.372 109.094 108.800 -0.130 0.000 2.446 129 G HA2 -0.289 3.639 3.960 -0.054 0.000 0.217 129 G HA3 -0.289 3.639 3.960 -0.054 0.000 0.217 129 G C 1.443 176.303 174.900 -0.068 0.000 1.168 129 G CA 1.045 46.099 45.100 -0.076 0.000 0.771 129 G HN 0.514 nan 8.290 nan 0.000 0.551 130 A N 0.138 122.916 122.820 -0.069 0.000 1.873 130 A HA 0.034 4.322 4.320 -0.054 0.000 0.215 130 A C 2.349 179.890 177.584 -0.071 0.000 1.186 130 A CA 2.325 54.304 52.037 -0.096 0.000 0.616 130 A CB -0.417 18.541 19.000 -0.070 0.000 0.823 130 A HN 0.381 nan 8.150 nan 0.000 0.442 131 M N 0.155 119.780 119.600 0.041 0.000 2.117 131 M HA -0.099 4.348 4.480 -0.054 0.000 0.262 131 M C 1.971 178.315 176.300 0.074 0.000 1.065 131 M CA 2.433 57.797 55.300 0.107 0.000 1.114 131 M CB -1.069 31.701 32.600 0.283 0.000 1.361 131 M HN 0.380 nan 8.290 nan 0.000 0.408 132 T N 0.379 114.973 114.554 0.067 0.000 2.708 132 T HA -0.154 4.163 4.350 -0.054 0.000 0.266 132 T C 1.842 176.549 174.700 0.012 0.000 1.037 132 T CA 1.663 63.797 62.100 0.057 0.000 1.146 132 T CB -0.201 68.695 68.868 0.048 0.000 0.865 132 T HN 0.427 nan 8.240 nan 0.000 0.435 133 K N 0.923 121.295 120.400 -0.046 0.000 2.063 133 K HA -0.071 4.217 4.320 -0.054 0.000 0.208 133 K C 2.628 179.165 176.600 -0.105 0.000 1.048 133 K CA 1.316 57.546 56.287 -0.094 0.000 0.928 133 K CB -0.307 32.090 32.500 -0.172 0.000 0.713 133 K HN 0.302 nan 8.250 nan 0.000 0.442 134 A N 1.166 123.902 122.820 -0.140 0.000 1.898 134 A HA -0.122 4.166 4.320 -0.054 0.000 0.216 134 A C 2.090 179.720 177.584 0.077 0.000 1.181 134 A CA 1.205 53.190 52.037 -0.087 0.000 0.620 134 A CB -0.528 18.427 19.000 -0.075 0.000 0.819 134 A HN 0.167 nan 8.150 nan 0.000 0.442 135 L N -0.860 120.406 121.223 0.071 0.000 2.093 135 L HA -0.171 4.137 4.340 -0.054 0.000 0.208 135 L C 2.553 179.535 176.870 0.186 0.000 1.085 135 L CA 1.425 56.346 54.840 0.136 0.000 0.755 135 L CB -0.512 41.615 42.059 0.113 0.000 0.904 135 L HN 0.462 nan 8.230 nan 0.000 0.435 136 E N -0.043 120.220 120.200 0.104 0.000 2.072 136 E HA -0.250 4.068 4.350 -0.054 0.000 0.191 136 E C 2.082 178.729 176.600 0.077 0.000 0.985 136 E CA 0.985 57.429 56.400 0.072 0.000 0.801 136 E CB -0.114 29.606 29.700 0.032 0.000 0.750 136 E HN 0.229 nan 8.360 nan 0.000 0.452 137 L N 0.668 121.953 121.223 0.103 0.000 2.017 137 L HA -0.168 4.139 4.340 -0.054 0.000 0.208 137 L C 2.097 179.080 176.870 0.189 0.000 1.073 137 L CA 1.573 56.498 54.840 0.142 0.000 0.745 137 L CB -0.627 41.545 42.059 0.188 0.000 0.894 137 L HN 0.099 nan 8.230 nan 0.000 0.432 138 F N 0.560 120.541 119.950 0.052 0.000 2.043 138 F HA -0.298 4.218 4.527 -0.019 0.000 0.297 138 F C 2.769 178.511 175.800 -0.096 0.000 1.121 138 F CA 2.336 60.297 58.000 -0.065 0.000 1.199 138 F CB -0.499 38.461 39.000 -0.068 0.000 0.968 138 F HN 0.074 nan 8.300 nan 0.000 0.478 139 R N 0.166 120.581 120.500 -0.143 0.000 2.083 139 R HA -0.236 4.071 4.340 -0.054 0.000 0.237 139 R C 2.204 178.348 176.300 -0.259 0.000 1.137 139 R CA 1.946 57.878 56.100 -0.279 0.000 0.951 139 R CB -0.648 29.613 30.300 -0.066 0.000 0.851 139 R HN 0.415 nan 8.270 nan 0.000 0.434 140 N N 0.175 118.799 118.700 -0.126 0.000 2.142 140 N HA -0.143 4.565 4.740 -0.054 0.000 0.186 140 N C 1.048 176.494 175.510 -0.106 0.000 1.023 140 N CA 1.776 54.770 53.050 -0.093 0.000 0.852 140 N CB -0.078 38.391 38.487 -0.031 0.000 0.998 140 N HN 0.194 nan 8.380 nan 0.000 0.424 141 D N -0.061 120.282 120.400 -0.095 0.000 2.144 141 D HA -0.052 4.556 4.640 -0.054 0.000 0.200 141 D C 1.925 178.121 176.300 -0.172 0.000 0.978 141 D CA 0.625 54.583 54.000 -0.071 0.000 0.833 141 D CB -0.161 40.675 40.800 0.060 0.000 0.961 141 D HN 0.385 nan 8.370 nan 0.000 0.470 142 I N 1.061 121.419 120.570 -0.353 0.000 2.179 142 I HA -0.273 3.865 4.170 -0.054 0.000 0.242 142 I C 2.426 178.321 176.117 -0.371 0.000 1.088 142 I CA 1.046 62.088 61.300 -0.430 0.000 1.357 142 I CB -0.245 37.325 38.000 -0.717 0.000 1.051 142 I HN -0.065 nan 8.210 nan 0.000 0.409 143 A N 0.809 123.420 122.820 -0.350 0.000 1.940 143 A HA -0.208 4.080 4.320 -0.054 0.000 0.219 143 A C 2.551 180.106 177.584 -0.049 0.000 1.176 143 A CA 1.945 53.848 52.037 -0.223 0.000 0.631 143 A CB -0.811 18.090 19.000 -0.165 0.000 0.814 143 A HN 0.456 nan 8.150 nan 0.000 0.446 144 A N -0.266 122.525 122.820 -0.048 0.000 1.908 144 A HA -0.166 4.121 4.320 -0.054 0.000 0.218 144 A C 2.087 179.696 177.584 0.043 0.000 1.181 144 A CA 1.859 53.897 52.037 0.001 0.000 0.627 144 A CB -0.340 18.657 19.000 -0.005 0.000 0.818 144 A HN 0.371 nan 8.150 nan 0.000 0.445 145 K N -1.061 119.368 120.400 0.049 0.000 2.097 145 K HA -0.099 4.189 4.320 -0.054 0.000 0.205 145 K C 1.808 178.534 176.600 0.210 0.000 1.050 145 K CA 1.199 57.546 56.287 0.101 0.000 0.938 145 K CB -0.707 31.845 32.500 0.086 0.000 0.718 145 K HN 0.588 nan 8.250 nan 0.000 0.442 146 Y N 1.802 122.105 120.300 0.005 0.000 2.165 146 Y HA -0.176 4.350 4.550 -0.041 0.000 0.286 146 Y C 2.521 178.459 175.900 0.063 0.000 1.155 146 Y CA 1.068 59.210 58.100 0.070 0.000 1.164 146 Y CB -0.505 38.018 38.460 0.106 0.000 0.978 146 Y HN 0.084 nan 8.280 nan 0.000 0.513 147 K N 0.524 121.039 120.400 0.192 0.000 2.057 147 K HA -0.251 4.037 4.320 -0.054 0.000 0.207 147 K C 2.170 178.811 176.600 0.069 0.000 1.049 147 K CA 1.698 58.044 56.287 0.099 0.000 0.931 147 K CB -0.211 32.325 32.500 0.058 0.000 0.714 147 K HN 0.399 nan 8.250 nan 0.000 0.440 148 E N 0.601 120.841 120.200 0.065 0.000 2.097 148 E HA -0.220 4.098 4.350 -0.054 0.000 0.196 148 E C 1.720 178.341 176.600 0.034 0.000 1.000 148 E CA 1.425 57.850 56.400 0.041 0.000 0.804 148 E CB -0.073 29.650 29.700 0.038 0.000 0.740 148 E HN 0.383 nan 8.360 nan 0.000 0.454 149 L N -0.511 120.738 121.223 0.043 0.000 2.554 149 L HA 0.165 4.472 4.340 -0.054 0.000 0.226 149 L C 1.496 178.389 176.870 0.037 0.000 1.137 149 L CA 0.360 55.212 54.840 0.020 0.000 0.863 149 L CB 0.031 42.076 42.059 -0.022 0.000 0.985 149 L HN 0.423 nan 8.230 nan 0.000 0.451 150 G N 0.592 109.423 108.800 0.051 0.000 2.179 150 G HA2 -0.356 3.572 3.960 -0.054 0.000 0.257 150 G HA3 -0.356 3.572 3.960 -0.054 0.000 0.257 150 G C 0.088 175.014 174.900 0.042 0.000 1.010 150 G CA -0.051 45.070 45.100 0.035 0.000 0.736 150 G HN 0.260 nan 8.290 nan 0.000 0.513 151 F N 2.247 122.132 119.950 -0.109 0.000 2.438 151 F HA 0.529 5.008 4.527 -0.079 0.000 0.356 151 F C 1.018 176.756 175.800 -0.103 0.000 1.099 151 F CA -0.350 57.540 58.000 -0.182 0.000 1.185 151 F CB 0.577 39.326 39.000 -0.417 0.000 1.115 151 F HN 0.523 nan 8.300 nan 0.000 0.526 152 Q N 0.000 119.299 119.800 -0.834 0.000 2.315 152 Q HA 0.000 4.308 4.340 -0.054 0.000 0.214 152 Q CA 0.000 55.467 55.803 -0.561 0.000 1.022 152 Q CB 0.000 28.362 28.738 -0.627 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481