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 3k9z_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDIHI RLFKSHPETL EKHDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTELT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.086 176.094 -0.014 0.000 1.182 1 V CA 0.000 62.335 62.300 0.059 0.000 1.235 1 V CB 0.000 31.860 31.823 0.061 0.000 1.184 2 L N 4.965 126.159 121.223 -0.049 0.000 2.343 2 L HA 0.698 5.041 4.340 0.006 0.000 0.275 2 L C 0.809 177.587 176.870 -0.154 0.000 1.056 2 L CA 0.500 55.133 54.840 -0.345 0.000 0.804 2 L CB 2.017 43.325 42.059 -1.252 0.000 1.203 2 L HN 0.897 nan 8.230 nan 0.000 0.440 3 S N 0.557 116.167 115.700 -0.150 0.000 2.584 3 S HA 0.062 4.536 4.470 0.006 0.000 0.270 3 S C 0.988 175.619 174.600 0.052 0.000 1.346 3 S CA -0.161 58.021 58.200 -0.030 0.000 1.018 3 S CB 0.882 64.057 63.200 -0.042 0.000 0.899 3 S HN 0.678 nan 8.310 nan 0.000 0.542 4 E N 2.072 122.340 120.200 0.113 0.000 2.153 4 E HA -0.027 4.327 4.350 0.006 0.000 0.194 4 E C 1.968 178.646 176.600 0.130 0.000 0.988 4 E CA 1.827 58.329 56.400 0.170 0.000 0.811 4 E CB -1.106 28.655 29.700 0.102 0.000 0.746 4 E HN 0.856 nan 8.360 nan 0.000 0.466 5 G N 0.151 108.984 108.800 0.055 0.000 2.418 5 G HA2 -0.280 3.684 3.960 0.006 0.000 0.217 5 G HA3 -0.280 3.684 3.960 0.006 0.000 0.217 5 G C 1.430 176.339 174.900 0.014 0.000 1.158 5 G CA 0.841 45.957 45.100 0.027 0.000 0.771 5 G HN 0.369 nan 8.290 nan 0.000 0.545 6 E N -0.323 119.847 120.200 -0.050 0.000 2.047 6 E HA -0.122 4.232 4.350 0.006 0.000 0.191 6 E C 2.202 178.748 176.600 -0.089 0.000 0.987 6 E CA 0.819 57.137 56.400 -0.136 0.000 0.799 6 E CB -0.239 29.286 29.700 -0.292 0.000 0.752 6 E HN 0.697 nan 8.360 nan 0.000 0.449 7 W N 1.537 122.845 121.300 0.014 0.000 2.342 7 W HA -0.215 4.450 4.660 0.007 0.000 0.297 7 W C 2.452 178.992 176.519 0.034 0.000 1.213 7 W CA 0.768 58.122 57.345 0.016 0.000 1.251 7 W CB -0.061 29.397 29.460 -0.003 0.000 1.136 7 W HN 0.146 nan 8.180 nan 0.000 0.526 8 Q N 0.027 119.978 119.800 0.252 0.000 2.124 8 Q HA -0.184 4.160 4.340 0.006 0.000 0.202 8 Q C 2.160 178.272 176.000 0.186 0.000 0.977 8 Q CA 1.332 57.244 55.803 0.182 0.000 0.850 8 Q CB -0.474 28.330 28.738 0.110 0.000 0.901 8 Q HN 0.418 nan 8.270 nan 0.000 0.429 9 L N -0.506 120.805 121.223 0.148 0.000 2.093 9 L HA -0.157 4.187 4.340 0.006 0.000 0.208 9 L C 2.293 179.312 176.870 0.248 0.000 1.085 9 L CA 0.548 55.488 54.840 0.166 0.000 0.755 9 L CB -0.369 41.740 42.059 0.084 0.000 0.904 9 L HN 0.079 nan 8.230 nan 0.000 0.435 10 V N 0.408 120.455 119.914 0.221 0.000 2.255 10 V HA -0.302 3.821 4.120 0.006 0.000 0.247 10 V C 2.246 178.513 176.094 0.289 0.000 1.051 10 V CA 1.930 64.386 62.300 0.260 0.000 1.018 10 V CB -0.380 31.599 31.823 0.261 0.000 0.641 10 V HN 0.369 nan 8.190 nan 0.000 0.445 11 L N -0.774 120.612 121.223 0.272 0.000 2.478 11 L HA -0.075 4.269 4.340 0.006 0.000 0.223 11 L C 2.368 179.366 176.870 0.215 0.000 1.140 11 L CA 1.085 56.064 54.840 0.231 0.000 0.842 11 L CB -0.801 41.357 42.059 0.164 0.000 0.953 11 L HN 0.471 nan 8.230 nan 0.000 0.452 12 H N 0.808 119.958 119.070 0.134 0.000 2.299 12 H HA -0.139 4.421 4.556 0.006 0.000 0.302 12 H C 2.115 177.478 175.328 0.058 0.000 1.078 12 H CA 2.170 58.269 56.048 0.084 0.000 1.323 12 H CB -0.029 29.779 29.762 0.078 0.000 1.381 12 H HN 0.107 nan 8.280 nan 0.000 0.498 13 V N -1.721 118.240 119.914 0.078 0.000 2.427 13 V HA -0.196 3.928 4.120 0.006 0.000 0.248 13 V C 2.392 178.384 176.094 -0.171 0.000 1.051 13 V CA 1.772 64.032 62.300 -0.067 0.000 1.048 13 V CB -1.185 30.742 31.823 0.174 0.000 0.666 13 V HN 0.586 nan 8.190 nan 0.000 0.456 14 W N 1.174 122.375 121.300 -0.165 0.000 2.374 14 W HA -0.098 4.566 4.660 0.006 0.000 0.288 14 W C 2.516 178.898 176.519 -0.229 0.000 1.218 14 W CA 1.981 59.213 57.345 -0.189 0.000 1.245 14 W CB -0.086 29.319 29.460 -0.092 0.000 1.126 14 W HN 0.443 nan 8.180 nan 0.000 0.545 15 A N 0.676 123.437 122.820 -0.097 0.000 1.972 15 A HA -0.212 4.112 4.320 0.006 0.000 0.219 15 A C 2.004 179.395 177.584 -0.321 0.000 1.169 15 A CA 1.442 53.379 52.037 -0.166 0.000 0.635 15 A CB -0.622 18.305 19.000 -0.122 0.000 0.810 15 A HN 0.087 nan 8.150 nan 0.000 0.446 16 K N -0.273 119.848 120.400 -0.466 0.000 2.057 16 K HA -0.084 4.239 4.320 0.006 0.000 0.207 16 K C 1.967 178.195 176.600 -0.621 0.000 1.049 16 K CA 1.342 57.267 56.287 -0.603 0.000 0.931 16 K CB -0.821 31.068 32.500 -1.018 0.000 0.714 16 K HN 0.349 nan 8.250 nan 0.000 0.440 17 V N 2.027 121.421 119.914 -0.865 0.000 2.392 17 V HA -0.213 3.911 4.120 0.006 0.000 0.249 17 V C 1.938 177.533 176.094 -0.832 0.000 1.059 17 V CA 1.706 63.260 62.300 -1.244 0.000 1.051 17 V CB -0.421 30.316 31.823 -1.811 0.000 0.658 17 V HN 0.384 nan 8.190 nan 0.000 0.455 18 E N 0.006 119.852 120.200 -0.589 0.000 2.478 18 E HA -0.048 4.306 4.350 0.006 0.000 0.198 18 E C 2.064 178.553 176.600 -0.186 0.000 1.046 18 E CA 0.765 56.972 56.400 -0.321 0.000 0.870 18 E CB -0.170 29.412 29.700 -0.197 0.000 0.818 18 E HN 0.615 nan 8.360 nan 0.000 0.527 19 A N 1.445 124.158 122.820 -0.178 0.000 2.209 19 A HA -0.103 4.221 4.320 0.006 0.000 0.212 19 A C 0.708 178.281 177.584 -0.019 0.000 1.158 19 A CA 0.934 52.926 52.037 -0.074 0.000 0.742 19 A CB 0.214 19.186 19.000 -0.045 0.000 0.790 19 A HN 0.147 nan 8.150 nan 0.000 0.472 20 D N -2.019 118.379 120.400 -0.003 0.000 3.443 20 D HA 0.166 4.810 4.640 0.006 0.000 0.243 20 D C 0.597 176.956 176.300 0.098 0.000 1.446 20 D CA -0.115 53.923 54.000 0.064 0.000 0.880 20 D CB -0.298 40.554 40.800 0.087 0.000 1.470 20 D HN -0.149 nan 8.370 nan 0.000 0.658 21 V N 1.237 121.132 119.914 -0.032 0.000 2.282 21 V HA -0.252 3.872 4.120 0.006 0.000 0.249 21 V C 2.670 178.770 176.094 0.009 0.000 1.057 21 V CA 2.446 64.708 62.300 -0.063 0.000 1.032 21 V CB -0.903 30.888 31.823 -0.054 0.000 0.645 21 V HN 0.581 nan 8.190 nan 0.000 0.447 22 A N 0.580 123.406 122.820 0.010 0.000 1.865 22 A HA -0.123 4.200 4.320 0.006 0.000 0.217 22 A C 2.469 180.051 177.584 -0.003 0.000 1.191 22 A CA 2.181 54.221 52.037 0.005 0.000 0.623 22 A CB -1.445 17.555 19.000 -0.001 0.000 0.826 22 A HN 0.545 nan 8.150 nan 0.000 0.444 23 G N -1.397 107.394 108.800 -0.015 0.000 2.440 23 G HA2 -0.273 3.690 3.960 0.006 0.000 0.218 23 G HA3 -0.273 3.690 3.960 0.006 0.000 0.218 23 G C 1.502 176.340 174.900 -0.104 0.000 1.154 23 G CA 1.112 46.168 45.100 -0.075 0.000 0.767 23 G HN 0.732 nan 8.290 nan 0.000 0.552 24 H N 0.553 119.555 119.070 -0.113 0.000 2.387 24 H HA -0.077 4.483 4.556 0.006 0.000 0.299 24 H C 2.925 178.186 175.328 -0.112 0.000 1.090 24 H CA 1.119 57.086 56.048 -0.135 0.000 1.332 24 H CB -0.378 29.264 29.762 -0.200 0.000 1.386 24 H HN 0.406 nan 8.280 nan 0.000 0.516 25 G N 0.688 109.514 108.800 0.043 0.000 2.446 25 G HA2 -0.279 3.685 3.960 0.006 0.000 0.217 25 G HA3 -0.279 3.685 3.960 0.006 0.000 0.217 25 G C 1.636 176.567 174.900 0.051 0.000 1.168 25 G CA 0.628 45.747 45.100 0.030 0.000 0.771 25 G HN 0.405 nan 8.290 nan 0.000 0.551 26 Q N -0.020 119.782 119.800 0.003 0.000 2.061 26 Q HA -0.114 4.230 4.340 0.006 0.000 0.204 26 Q C 2.234 178.197 176.000 -0.062 0.000 0.984 26 Q CA 1.595 57.380 55.803 -0.031 0.000 0.846 26 Q CB -0.092 28.611 28.738 -0.058 0.000 0.902 26 Q HN 0.330 nan 8.270 nan 0.000 0.421 27 D N 0.057 120.407 120.400 -0.085 0.000 2.224 27 D HA -0.059 4.584 4.640 0.006 0.000 0.205 27 D C 1.705 177.947 176.300 -0.097 0.000 0.965 27 D CA 0.734 54.676 54.000 -0.097 0.000 0.852 27 D CB 0.018 40.741 40.800 -0.128 0.000 0.947 27 D HN 0.255 nan 8.370 nan 0.000 0.494 28 I N 0.000 120.504 120.570 -0.111 0.000 2.202 28 I HA -0.241 3.932 4.170 0.006 0.000 0.242 28 I C 2.014 177.959 176.117 -0.286 0.000 1.091 28 I CA 1.086 62.294 61.300 -0.152 0.000 1.368 28 I CB -0.279 37.622 38.000 -0.165 0.000 1.058 28 I HN 0.056 nan 8.210 nan 0.000 0.410 29 H N 0.545 119.417 119.070 -0.330 0.000 2.387 29 H HA -0.102 4.458 4.556 0.006 0.000 0.299 29 H C 2.283 177.070 175.328 -0.902 0.000 1.090 29 H CA 1.602 57.211 56.048 -0.731 0.000 1.332 29 H CB 0.060 29.393 29.762 -0.716 0.000 1.386 29 H HN 0.266 nan 8.280 nan 0.000 0.516 30 I N -0.106 120.272 120.570 -0.320 0.000 2.233 30 I HA -0.220 3.954 4.170 0.006 0.000 0.243 30 I C 2.615 178.658 176.117 -0.123 0.000 1.093 30 I CA 0.736 61.934 61.300 -0.170 0.000 1.380 30 I CB -0.130 37.832 38.000 -0.062 0.000 1.067 30 I HN 0.134 nan 8.210 nan 0.000 0.413 31 R N 1.703 122.134 120.500 -0.115 0.000 2.122 31 R HA -0.249 4.094 4.340 0.006 0.000 0.236 31 R C 2.192 178.426 176.300 -0.109 0.000 1.129 31 R CA 2.038 58.090 56.100 -0.080 0.000 0.925 31 R CB -1.340 28.948 30.300 -0.021 0.000 0.850 31 R HN 0.239 nan 8.270 nan 0.000 0.431 32 L N 0.036 121.182 121.223 -0.128 0.000 1.978 32 L HA -0.180 4.164 4.340 0.006 0.000 0.218 32 L C 2.235 179.138 176.870 0.054 0.000 1.075 32 L CA 1.990 56.803 54.840 -0.045 0.000 0.767 32 L CB -1.147 40.852 42.059 -0.100 0.000 0.890 32 L HN 0.214 nan 8.230 nan 0.000 0.434 33 F N 0.336 120.301 119.950 0.025 0.000 2.095 33 F HA -0.228 4.303 4.527 0.005 0.000 0.298 33 F C 2.455 178.226 175.800 -0.048 0.000 1.104 33 F CA 1.702 59.708 58.000 0.010 0.000 1.232 33 F CB -1.349 37.657 39.000 0.009 0.000 0.987 33 F HN 0.151 nan 8.300 nan 0.000 0.475 34 K N -0.074 120.392 120.400 0.110 0.000 2.057 34 K HA -0.108 4.216 4.320 0.006 0.000 0.207 34 K C 2.159 178.681 176.600 -0.129 0.000 1.049 34 K CA 1.686 57.970 56.287 -0.005 0.000 0.931 34 K CB -0.447 32.035 32.500 -0.030 0.000 0.714 34 K HN 0.075 nan 8.250 nan 0.000 0.440 35 S N -0.090 115.453 115.700 -0.261 0.000 2.428 35 S HA -0.055 4.419 4.470 0.006 0.000 0.230 35 S C -0.013 174.141 174.600 -0.744 0.000 1.014 35 S CA 0.843 58.692 58.200 -0.585 0.000 0.957 35 S CB -0.089 62.611 63.200 -0.834 0.000 0.784 35 S HN 0.404 nan 8.310 nan 0.000 0.499 36 H N -0.954 118.027 119.070 -0.148 0.000 2.596 36 H HA 0.275 4.835 4.556 0.006 0.000 0.240 36 H C -2.533 172.777 175.328 -0.031 0.000 1.406 36 H CA -1.369 54.566 56.048 -0.188 0.000 1.504 36 H CB 0.913 30.402 29.762 -0.455 0.000 1.688 36 H HN 0.041 nan 8.280 nan 0.000 0.546 37 P HA -0.202 nan 4.420 nan 0.000 0.225 37 P C 1.662 179.012 177.300 0.084 0.000 1.148 37 P CA 0.937 64.083 63.100 0.077 0.000 0.779 37 P CB 0.434 32.155 31.700 0.035 0.000 0.780 38 E N -0.688 119.576 120.200 0.108 0.000 2.209 38 E HA -0.176 4.177 4.350 0.006 0.000 0.196 38 E C 1.280 177.947 176.600 0.112 0.000 0.993 38 E CA 1.531 58.014 56.400 0.138 0.000 0.819 38 E CB -1.549 28.281 29.700 0.216 0.000 0.745 38 E HN 0.129 nan 8.360 nan 0.000 0.477 39 T N 2.070 116.647 114.554 0.039 0.000 2.652 39 T HA -0.153 4.201 4.350 0.006 0.000 0.267 39 T C 1.916 176.811 174.700 0.325 0.000 1.039 39 T CA 1.634 63.774 62.100 0.067 0.000 1.153 39 T CB -0.413 68.588 68.868 0.222 0.000 0.863 39 T HN 0.296 nan 8.240 nan 0.000 0.428 40 L N 1.597 122.939 121.223 0.198 0.000 2.189 40 L HA -0.126 4.218 4.340 0.006 0.000 0.214 40 L C 2.261 179.140 176.870 0.014 0.000 1.097 40 L CA 1.706 56.446 54.840 -0.166 0.000 0.764 40 L CB -0.468 41.239 42.059 -0.588 0.000 0.900 40 L HN 0.171 nan 8.230 nan 0.000 0.436 41 E N 0.307 120.550 120.200 0.071 0.000 2.150 41 E HA -0.199 4.155 4.350 0.006 0.000 0.193 41 E C 1.923 178.577 176.600 0.090 0.000 0.985 41 E CA 1.130 57.572 56.400 0.070 0.000 0.814 41 E CB -0.387 29.363 29.700 0.085 0.000 0.752 41 E HN 0.651 nan 8.360 nan 0.000 0.466 42 K N 0.608 121.094 120.400 0.143 0.000 2.288 42 K HA -0.057 4.267 4.320 0.006 0.000 0.201 42 K C 0.357 176.931 176.600 -0.043 0.000 1.048 42 K CA 0.524 56.853 56.287 0.071 0.000 0.956 42 K CB -0.188 32.384 32.500 0.120 0.000 0.746 42 K HN 0.297 nan 8.250 nan 0.000 0.461 43 H N 1.053 120.162 119.070 0.064 0.000 2.745 43 H HA 0.055 4.614 4.556 0.007 0.000 0.235 43 H C 0.152 175.396 175.328 -0.140 0.000 1.815 43 H CA -0.270 55.784 56.048 0.010 0.000 1.321 43 H CB 0.349 30.271 29.762 0.267 0.000 1.716 43 H HN 0.087 nan 8.280 nan 0.000 0.546 44 D N 0.979 121.309 120.400 -0.116 0.000 2.178 44 D HA -0.138 4.506 4.640 0.006 0.000 0.201 44 D C 1.411 177.589 176.300 -0.203 0.000 0.980 44 D CA 1.108 55.029 54.000 -0.131 0.000 0.842 44 D CB 0.280 41.007 40.800 -0.121 0.000 0.948 44 D HN 0.554 nan 8.370 nan 0.000 0.472 45 R N -0.929 119.310 120.500 -0.436 0.000 2.388 45 R HA 0.229 4.573 4.340 0.006 0.000 0.247 45 R C 0.179 176.290 176.300 -0.315 0.000 0.931 45 R CA 0.186 56.038 56.100 -0.415 0.000 1.082 45 R CB -0.150 29.858 30.300 -0.488 0.000 1.135 45 R HN 0.083 nan 8.270 nan 0.000 0.525 46 F N 0.348 120.334 119.950 0.059 0.000 2.728 46 F HA 0.401 4.931 4.527 0.006 0.000 0.314 46 F C 1.567 177.312 175.800 -0.092 0.000 1.094 46 F CA -1.250 56.750 58.000 -0.001 0.000 1.217 46 F CB 0.126 39.087 39.000 -0.066 0.000 1.056 46 F HN -0.152 nan 8.300 nan 0.000 0.577 47 K N 0.557 120.998 120.400 0.069 0.000 2.163 47 K HA -0.255 4.068 4.320 0.006 0.000 0.210 47 K C 1.792 178.418 176.600 0.043 0.000 1.048 47 K CA 2.081 58.373 56.287 0.008 0.000 0.928 47 K CB -0.392 32.119 32.500 0.018 0.000 0.716 47 K HN 0.458 nan 8.250 nan 0.000 0.459 48 H N -0.748 118.309 119.070 -0.021 0.000 2.529 48 H HA 0.102 4.662 4.556 0.006 0.000 0.277 48 H C -0.250 175.081 175.328 0.005 0.000 1.004 48 H CA -0.357 55.684 56.048 -0.011 0.000 1.167 48 H CB 0.059 29.818 29.762 -0.006 0.000 1.445 48 H HN -0.100 nan 8.280 nan 0.000 0.554 49 L N 2.300 123.242 121.223 -0.469 0.000 2.319 49 L HA 0.167 4.510 4.340 0.006 0.000 0.280 49 L C 1.228 177.999 176.870 -0.164 0.000 1.099 49 L CA 0.133 54.758 54.840 -0.358 0.000 0.828 49 L CB 1.512 43.427 42.059 -0.240 0.000 1.150 49 L HN 0.176 nan 8.230 nan 0.000 0.442 50 K N 0.840 121.173 120.400 -0.112 0.000 2.335 50 K HA 0.116 4.440 4.320 0.006 0.000 0.195 50 K C 0.693 177.271 176.600 -0.037 0.000 1.058 50 K CA 0.273 56.524 56.287 -0.059 0.000 0.988 50 K CB 0.787 33.265 32.500 -0.036 0.000 0.880 50 K HN 0.608 nan 8.250 nan 0.000 0.513 51 T N -0.030 114.502 114.554 -0.037 0.000 2.907 51 T HA 0.200 4.554 4.350 0.006 0.000 0.290 51 T C 0.311 175.003 174.700 -0.013 0.000 1.066 51 T CA -0.503 61.586 62.100 -0.019 0.000 1.012 51 T CB 1.933 70.790 68.868 -0.019 0.000 1.184 51 T HN 0.028 nan 8.240 nan 0.000 0.522 52 E N 0.744 120.941 120.200 -0.005 0.000 2.208 52 E HA 0.059 4.413 4.350 0.006 0.000 0.193 52 E C 2.143 178.733 176.600 -0.018 0.000 0.988 52 E CA 0.906 57.304 56.400 -0.003 0.000 0.828 52 E CB -0.099 29.599 29.700 -0.004 0.000 0.763 52 E HN 0.621 nan 8.360 nan 0.000 0.478 53 A N 1.831 124.638 122.820 -0.020 0.000 1.898 53 A HA -0.235 4.089 4.320 0.006 0.000 0.216 53 A C 2.004 179.572 177.584 -0.027 0.000 1.181 53 A CA 1.316 53.339 52.037 -0.023 0.000 0.620 53 A CB -0.340 18.648 19.000 -0.020 0.000 0.819 53 A HN 0.133 nan 8.150 nan 0.000 0.442 54 E N -0.633 119.548 120.200 -0.032 0.000 2.049 54 E HA -0.243 4.111 4.350 0.006 0.000 0.198 54 E C 2.145 178.713 176.600 -0.053 0.000 1.007 54 E CA 1.663 58.036 56.400 -0.046 0.000 0.809 54 E CB -0.314 29.344 29.700 -0.069 0.000 0.749 54 E HN 0.661 nan 8.360 nan 0.000 0.450 55 M N 0.583 120.155 119.600 -0.047 0.000 2.065 55 M HA -0.217 4.267 4.480 0.006 0.000 0.259 55 M C 2.318 178.586 176.300 -0.055 0.000 1.069 55 M CA 1.630 56.903 55.300 -0.044 0.000 1.110 55 M CB -0.259 32.347 32.600 0.010 0.000 1.328 55 M HN -0.039 nan 8.290 nan 0.000 0.405 56 K N 0.121 120.496 120.400 -0.042 0.000 2.044 56 K HA -0.156 4.168 4.320 0.006 0.000 0.210 56 K C 1.709 178.285 176.600 -0.040 0.000 1.049 56 K CA 1.645 57.905 56.287 -0.045 0.000 0.927 56 K CB -0.290 32.186 32.500 -0.039 0.000 0.713 56 K HN 0.335 nan 8.250 nan 0.000 0.443 57 A N 0.788 123.590 122.820 -0.031 0.000 2.259 57 A HA 0.003 4.327 4.320 0.006 0.000 0.208 57 A C 0.767 178.345 177.584 -0.011 0.000 1.201 57 A CA 0.125 52.151 52.037 -0.019 0.000 0.824 57 A CB -0.010 18.983 19.000 -0.012 0.000 0.838 57 A HN 0.162 nan 8.150 nan 0.000 0.485 58 S N -0.193 115.493 115.700 -0.023 0.000 2.411 58 S HA 0.299 4.773 4.470 0.006 0.000 0.294 58 S C 0.869 175.467 174.600 -0.003 0.000 1.115 58 S CA -0.393 57.807 58.200 -0.001 0.000 1.071 58 S CB 0.650 63.848 63.200 -0.003 0.000 0.967 58 S HN 0.376 nan 8.310 nan 0.000 0.488 59 E N 3.682 123.899 120.200 0.029 0.000 2.049 59 E HA -0.153 4.201 4.350 0.006 0.000 0.198 59 E C 1.385 178.019 176.600 0.056 0.000 1.007 59 E CA 1.787 58.209 56.400 0.036 0.000 0.809 59 E CB -0.217 29.512 29.700 0.049 0.000 0.749 59 E HN 0.816 nan 8.360 nan 0.000 0.450 60 D N -0.183 120.284 120.400 0.113 0.000 2.126 60 D HA -0.195 4.449 4.640 0.006 0.000 0.190 60 D C 1.999 178.376 176.300 0.128 0.000 1.001 60 D CA 0.890 55.019 54.000 0.215 0.000 0.841 60 D CB -0.306 40.720 40.800 0.376 0.000 0.949 60 D HN 0.148 nan 8.370 nan 0.000 0.446 61 L N 0.358 121.470 121.223 -0.185 0.000 2.012 61 L HA -0.223 4.121 4.340 0.006 0.000 0.210 61 L C 2.436 179.142 176.870 -0.273 0.000 1.073 61 L CA 1.672 56.096 54.840 -0.693 0.000 0.748 61 L CB -0.388 41.264 42.059 -0.678 0.000 0.891 61 L HN 0.073 nan 8.230 nan 0.000 0.431 62 K N 0.755 121.081 120.400 -0.124 0.000 1.978 62 K HA -0.251 4.072 4.320 0.006 0.000 0.214 62 K C 2.128 178.729 176.600 0.000 0.000 1.049 62 K CA 2.408 58.663 56.287 -0.053 0.000 0.939 62 K CB -0.126 32.360 32.500 -0.024 0.000 0.721 62 K HN 0.391 nan 8.250 nan 0.000 0.441 63 K N -0.780 119.647 120.400 0.044 0.000 2.103 63 K HA -0.268 4.056 4.320 0.006 0.000 0.207 63 K C 2.240 178.917 176.600 0.128 0.000 1.048 63 K CA 1.884 58.221 56.287 0.084 0.000 0.930 63 K CB -0.680 31.882 32.500 0.104 0.000 0.716 63 K HN 0.332 nan 8.250 nan 0.000 0.444 64 H N 1.347 120.451 119.070 0.058 0.000 2.289 64 H HA -0.083 4.476 4.556 0.005 0.000 0.296 64 H C 2.226 177.640 175.328 0.143 0.000 1.091 64 H CA 2.317 58.435 56.048 0.117 0.000 1.274 64 H CB -0.793 29.033 29.762 0.107 0.000 1.364 64 H HN 0.321 nan 8.280 nan 0.000 0.490 65 G N -0.231 108.496 108.800 -0.122 0.000 2.432 65 G HA2 -0.191 3.773 3.960 0.006 0.000 0.219 65 G HA3 -0.191 3.773 3.960 0.006 0.000 0.219 65 G C 1.918 176.819 174.900 0.002 0.000 1.135 65 G CA 0.984 46.077 45.100 -0.012 0.000 0.767 65 G HN 0.413 nan 8.290 nan 0.000 0.550 66 V N 0.738 120.664 119.914 0.020 0.000 2.358 66 V HA -0.165 3.959 4.120 0.006 0.000 0.246 66 V C 3.143 179.268 176.094 0.051 0.000 1.047 66 V CA 2.320 64.642 62.300 0.035 0.000 1.035 66 V CB -0.738 31.108 31.823 0.039 0.000 0.658 66 V HN 0.372 nan 8.190 nan 0.000 0.452 67 T N -0.737 113.855 114.554 0.064 0.000 2.720 67 T HA -0.260 4.093 4.350 0.006 0.000 0.268 67 T C 1.867 176.617 174.700 0.083 0.000 1.037 67 T CA 1.963 64.119 62.100 0.092 0.000 1.144 67 T CB -0.178 68.778 68.868 0.147 0.000 0.864 67 T HN 0.560 nan 8.240 nan 0.000 0.444 68 E N -0.083 120.142 120.200 0.042 0.000 2.047 68 E HA -0.078 4.276 4.350 0.006 0.000 0.191 68 E C 1.969 178.602 176.600 0.056 0.000 0.987 68 E CA 0.772 57.201 56.400 0.048 0.000 0.799 68 E CB -0.032 29.661 29.700 -0.012 0.000 0.752 68 E HN 0.232 nan 8.360 nan 0.000 0.449 69 L N 0.238 121.506 121.223 0.076 0.000 2.156 69 L HA -0.097 4.247 4.340 0.006 0.000 0.208 69 L C 2.350 179.345 176.870 0.208 0.000 1.095 69 L CA 1.424 56.367 54.840 0.172 0.000 0.770 69 L CB -0.575 41.571 42.059 0.145 0.000 0.914 69 L HN 0.103 nan 8.230 nan 0.000 0.439 70 T N -0.563 114.067 114.554 0.126 0.000 2.777 70 T HA -0.146 4.207 4.350 0.006 0.000 0.266 70 T C 2.015 176.753 174.700 0.063 0.000 1.040 70 T CA 1.270 63.437 62.100 0.111 0.000 1.141 70 T CB -0.270 68.646 68.868 0.079 0.000 0.868 70 T HN 0.397 nan 8.240 nan 0.000 0.444 71 A N 1.362 124.206 122.820 0.041 0.000 1.902 71 A HA -0.011 4.312 4.320 0.006 0.000 0.217 71 A C 2.226 179.759 177.584 -0.085 0.000 1.181 71 A CA 1.230 53.266 52.037 -0.002 0.000 0.623 71 A CB -0.815 18.200 19.000 0.025 0.000 0.818 71 A HN 0.393 nan 8.150 nan 0.000 0.443 72 L N 0.227 121.374 121.223 -0.128 0.000 2.017 72 L HA -0.037 4.307 4.340 0.006 0.000 0.208 72 L C 2.390 179.003 176.870 -0.428 0.000 1.073 72 L CA 2.423 57.069 54.840 -0.323 0.000 0.745 72 L CB -1.226 40.642 42.059 -0.318 0.000 0.894 72 L HN 0.301 nan 8.230 nan 0.000 0.432 73 G N -1.212 107.414 108.800 -0.290 0.000 2.422 73 G HA2 -0.228 3.736 3.960 0.006 0.000 0.218 73 G HA3 -0.228 3.736 3.960 0.006 0.000 0.218 73 G C 1.608 176.346 174.900 -0.269 0.000 1.146 73 G CA 0.788 45.601 45.100 -0.479 0.000 0.769 73 G HN 0.648 nan 8.290 nan 0.000 0.547 74 A N 0.521 123.271 122.820 -0.117 0.000 1.940 74 A HA 0.033 4.356 4.320 0.006 0.000 0.219 74 A C 2.372 179.891 177.584 -0.108 0.000 1.176 74 A CA 1.286 53.275 52.037 -0.081 0.000 0.631 74 A CB -0.314 18.666 19.000 -0.033 0.000 0.814 74 A HN 0.381 nan 8.150 nan 0.000 0.446 75 I N -0.372 120.111 120.570 -0.145 0.000 2.163 75 I HA -0.232 3.942 4.170 0.006 0.000 0.240 75 I C 2.348 178.413 176.117 -0.087 0.000 1.081 75 I CA 1.015 62.258 61.300 -0.095 0.000 1.353 75 I CB -0.258 37.648 38.000 -0.157 0.000 1.054 75 I HN 0.291 nan 8.210 nan 0.000 0.407 76 L N 0.355 121.451 121.223 -0.212 0.000 2.043 76 L HA -0.287 4.057 4.340 0.006 0.000 0.212 76 L C 2.398 179.140 176.870 -0.213 0.000 1.075 76 L CA 1.620 56.362 54.840 -0.165 0.000 0.752 76 L CB -0.725 41.122 42.059 -0.353 0.000 0.891 76 L HN 0.228 nan 8.230 nan 0.000 0.432 77 K N 0.265 120.543 120.400 -0.204 0.000 2.280 77 K HA -0.155 4.168 4.320 0.006 0.000 0.202 77 K C 1.785 178.243 176.600 -0.237 0.000 1.047 77 K CA 1.006 57.185 56.287 -0.180 0.000 0.942 77 K CB -0.030 32.407 32.500 -0.105 0.000 0.739 77 K HN 0.303 nan 8.250 nan 0.000 0.457 78 K N 0.873 121.141 120.400 -0.220 0.000 2.487 78 K HA 0.029 4.353 4.320 0.006 0.000 0.192 78 K C -0.291 176.049 176.600 -0.433 0.000 1.027 78 K CA 0.212 56.369 56.287 -0.216 0.000 1.054 78 K CB 0.151 32.606 32.500 -0.075 0.000 0.824 78 K HN 0.015 nan 8.250 nan 0.000 0.510 79 K N -0.155 119.761 120.400 -0.808 0.000 3.148 79 K HA -0.256 4.068 4.320 0.006 0.000 0.267 79 K C 0.606 176.603 176.600 -1.005 0.000 0.996 79 K CA 0.259 55.471 56.287 -1.792 0.000 0.737 79 K CB -2.219 29.298 32.500 -1.638 0.000 1.308 79 K HN 0.609 nan 8.250 nan 0.000 0.470 80 G N -0.200 108.270 108.800 -0.550 0.000 2.241 80 G HA2 -0.356 3.608 3.960 0.006 0.000 0.244 80 G HA3 -0.356 3.608 3.960 0.006 0.000 0.244 80 G C 0.005 174.583 174.900 -0.537 0.000 0.998 80 G CA 0.423 45.265 45.100 -0.429 0.000 0.621 80 G HN 0.682 nan 8.290 nan 0.000 0.519 81 H N 1.562 120.377 119.070 -0.425 0.000 2.970 81 H HA 0.279 4.840 4.556 0.008 0.000 0.226 81 H C 1.156 176.408 175.328 -0.127 0.000 1.909 81 H CA 0.517 56.415 56.048 -0.251 0.000 1.388 81 H CB -0.514 29.142 29.762 -0.177 0.000 1.773 81 H HN 0.805 nan 8.280 nan 0.000 0.559 82 H N 0.191 119.242 119.070 -0.033 0.000 2.665 82 H HA 0.115 4.674 4.556 0.006 0.000 0.248 82 H C 0.991 176.297 175.328 -0.037 0.000 1.175 82 H CA -0.270 55.758 56.048 -0.035 0.000 0.952 82 H CB 0.445 30.205 29.762 -0.003 0.000 1.883 82 H HN 0.430 nan 8.280 nan 0.000 0.623 83 E N 1.959 122.238 120.200 0.131 0.000 2.150 83 E HA -0.101 4.253 4.350 0.006 0.000 0.193 83 E C 1.991 178.604 176.600 0.022 0.000 0.985 83 E CA 0.968 57.408 56.400 0.068 0.000 0.814 83 E CB 0.092 29.796 29.700 0.007 0.000 0.752 83 E HN 0.591 nan 8.360 nan 0.000 0.466 84 A N 0.694 123.517 122.820 0.006 0.000 2.121 84 A HA -0.112 4.211 4.320 0.006 0.000 0.218 84 A C 1.782 179.374 177.584 0.012 0.000 1.154 84 A CA 1.130 53.168 52.037 0.001 0.000 0.679 84 A CB -0.004 18.990 19.000 -0.010 0.000 0.795 84 A HN 0.121 nan 8.150 nan 0.000 0.458 85 E N -1.687 118.526 120.200 0.021 0.000 2.541 85 E HA 0.148 4.502 4.350 0.006 0.000 0.219 85 E C 1.335 177.936 176.600 0.002 0.000 0.922 85 E CA -0.093 56.316 56.400 0.015 0.000 1.095 85 E CB 0.125 29.833 29.700 0.013 0.000 1.112 85 E HN 0.392 nan 8.360 nan 0.000 0.516 86 L N 1.410 122.622 121.223 -0.019 0.000 2.141 86 L HA -0.047 4.297 4.340 0.006 0.000 0.209 86 L C 2.117 178.976 176.870 -0.019 0.000 1.094 86 L CA 1.567 56.374 54.840 -0.055 0.000 0.763 86 L CB -0.230 41.752 42.059 -0.129 0.000 0.908 86 L HN -0.036 nan 8.230 nan 0.000 0.437 87 K N -0.443 119.958 120.400 0.001 0.000 2.002 87 K HA -0.121 4.203 4.320 0.006 0.000 0.209 87 K C -0.384 176.238 176.600 0.036 0.000 1.048 87 K CA 1.669 57.965 56.287 0.015 0.000 0.930 87 K CB -1.073 31.435 32.500 0.012 0.000 0.714 87 K HN 0.288 nan 8.250 nan 0.000 0.438 88 P HA -0.126 nan 4.420 nan 0.000 0.223 88 P C 1.199 178.555 177.300 0.093 0.000 1.151 88 P CA 0.812 63.948 63.100 0.060 0.000 0.787 88 P CB 0.092 31.826 31.700 0.056 0.000 0.788 89 L N -0.486 120.784 121.223 0.079 0.000 2.102 89 L HA 0.184 4.528 4.340 0.006 0.000 0.202 89 L C 2.260 179.212 176.870 0.136 0.000 1.076 89 L CA 1.671 56.562 54.840 0.085 0.000 0.761 89 L CB -1.402 40.661 42.059 0.007 0.000 0.921 89 L HN -0.134 nan 8.230 nan 0.000 0.444 90 A N -0.654 122.233 122.820 0.111 0.000 1.972 90 A HA -0.272 4.052 4.320 0.006 0.000 0.219 90 A C 2.304 180.052 177.584 0.272 0.000 1.169 90 A CA 1.810 53.999 52.037 0.253 0.000 0.635 90 A CB -0.726 18.352 19.000 0.130 0.000 0.810 90 A HN 0.687 nan 8.150 nan 0.000 0.446 91 Q N 0.435 120.325 119.800 0.151 0.000 2.050 91 Q HA -0.180 4.164 4.340 0.006 0.000 0.202 91 Q C 2.215 178.249 176.000 0.058 0.000 0.980 91 Q CA 2.530 58.384 55.803 0.085 0.000 0.840 91 Q CB -0.227 28.543 28.738 0.054 0.000 0.898 91 Q HN 0.760 nan 8.270 nan 0.000 0.424 92 S N -1.265 114.500 115.700 0.107 0.000 2.414 92 S HA -0.116 4.358 4.470 0.006 0.000 0.227 92 S C 1.483 176.028 174.600 -0.091 0.000 1.022 92 S CA 0.960 59.155 58.200 -0.009 0.000 0.958 92 S CB -0.380 62.857 63.200 0.062 0.000 0.797 92 S HN 0.503 nan 8.310 nan 0.000 0.493 93 H N 1.716 120.803 119.070 0.029 0.000 2.403 93 H HA 0.454 5.013 4.556 0.004 0.000 0.298 93 H C 2.458 177.724 175.328 -0.103 0.000 1.059 93 H CA 1.022 57.135 56.048 0.108 0.000 1.363 93 H CB -0.580 29.379 29.762 0.329 0.000 1.410 93 H HN 0.552 nan 8.280 nan 0.000 0.528 94 A N 0.024 122.772 122.820 -0.121 0.000 1.855 94 A HA -0.104 4.220 4.320 0.006 0.000 0.215 94 A C 1.882 179.310 177.584 -0.260 0.000 1.191 94 A CA 1.899 53.613 52.037 -0.538 0.000 0.613 94 A CB -0.680 18.065 19.000 -0.425 0.000 0.829 94 A HN 0.460 nan 8.150 nan 0.000 0.442 95 T N -3.562 110.906 114.554 -0.143 0.000 3.256 95 T HA 0.645 4.999 4.350 0.006 0.000 0.249 95 T C 0.153 174.780 174.700 -0.121 0.000 0.975 95 T CA -0.088 61.958 62.100 -0.089 0.000 1.011 95 T CB 0.253 69.091 68.868 -0.051 0.000 1.127 95 T HN 0.315 nan 8.240 nan 0.000 0.543 96 K N -0.565 119.721 120.400 -0.190 0.000 2.889 96 K HA 0.272 4.595 4.320 0.006 0.000 0.271 96 K C 1.404 177.880 176.600 -0.207 0.000 2.413 96 K CA -0.221 55.915 56.287 -0.252 0.000 1.326 96 K CB -0.178 32.046 32.500 -0.461 0.000 2.681 96 K HN 0.068 nan 8.250 nan 0.000 0.360 97 H N 2.915 121.904 119.070 -0.136 0.000 2.422 97 H HA 0.062 4.622 4.556 0.007 0.000 0.298 97 H C -0.262 174.996 175.328 -0.117 0.000 1.098 97 H CA 1.300 57.254 56.048 -0.156 0.000 1.315 97 H CB 0.033 29.629 29.762 -0.278 0.000 1.382 97 H HN 0.187 nan 8.280 nan 0.000 0.523 98 K N 0.029 120.400 120.400 -0.049 0.000 3.353 98 K HA -0.126 4.198 4.320 0.006 0.000 0.272 98 K C -0.867 175.686 176.600 -0.079 0.000 1.071 98 K CA 0.207 56.434 56.287 -0.099 0.000 0.789 98 K CB -1.847 30.597 32.500 -0.094 0.000 1.325 98 K HN 0.192 nan 8.250 nan 0.000 0.464 99 I N 1.502 122.067 120.570 -0.008 0.000 2.297 99 I HA 0.223 4.397 4.170 0.006 0.000 0.291 99 I C -1.769 174.356 176.117 0.013 0.000 1.033 99 I CA -3.064 58.280 61.300 0.072 0.000 1.253 99 I CB 0.179 38.376 38.000 0.329 0.000 1.396 99 I HN -0.053 nan 8.210 nan 0.000 0.476 100 P HA 0.166 nan 4.420 nan 0.000 0.269 100 P C 1.311 178.592 177.300 -0.031 0.000 1.209 100 P CA -0.377 62.614 63.100 -0.182 0.000 0.776 100 P CB 1.052 32.486 31.700 -0.444 0.000 0.876 101 I N 1.863 122.462 120.570 0.048 0.000 2.248 101 I HA -0.235 3.938 4.170 0.006 0.000 0.248 101 I C 2.045 178.108 176.117 -0.091 0.000 1.107 101 I CA 1.798 63.093 61.300 -0.010 0.000 1.373 101 I CB -1.161 36.812 38.000 -0.044 0.000 1.055 101 I HN 0.482 nan 8.210 nan 0.000 0.418 102 K N 0.506 120.802 120.400 -0.174 0.000 2.160 102 K HA -0.224 4.100 4.320 0.006 0.000 0.206 102 K C 2.059 178.313 176.600 -0.577 0.000 1.047 102 K CA 1.496 57.560 56.287 -0.372 0.000 0.930 102 K CB -0.289 31.987 32.500 -0.374 0.000 0.720 102 K HN 0.155 nan 8.250 nan 0.000 0.450 103 Y N -0.185 119.844 120.300 -0.452 0.000 2.439 103 Y HA -0.037 4.517 4.550 0.006 0.000 0.292 103 Y C 1.600 177.477 175.900 -0.038 0.000 1.130 103 Y CA 0.428 58.375 58.100 -0.255 0.000 1.254 103 Y CB -0.169 38.311 38.460 0.034 0.000 1.000 103 Y HN 0.023 nan 8.280 nan 0.000 0.554 104 L N -0.298 121.001 121.223 0.126 0.000 2.270 104 L HA -0.065 4.279 4.340 0.006 0.000 0.210 104 L C 1.994 178.946 176.870 0.137 0.000 1.104 104 L CA 1.223 56.161 54.840 0.164 0.000 0.804 104 L CB -0.671 41.443 42.059 0.091 0.000 0.937 104 L HN 0.154 nan 8.230 nan 0.000 0.450 105 E N -1.128 119.090 120.200 0.030 0.000 2.047 105 E HA -0.192 4.162 4.350 0.006 0.000 0.191 105 E C 2.112 178.856 176.600 0.239 0.000 0.987 105 E CA 1.008 57.463 56.400 0.092 0.000 0.799 105 E CB -0.239 29.477 29.700 0.028 0.000 0.752 105 E HN 0.209 nan 8.360 nan 0.000 0.449 106 F N 1.092 121.071 119.950 0.048 0.000 2.087 106 F HA -0.223 4.308 4.527 0.007 0.000 0.299 106 F C 2.330 178.201 175.800 0.119 0.000 1.100 106 F CA 0.830 58.835 58.000 0.009 0.000 1.226 106 F CB -0.886 37.988 39.000 -0.211 0.000 0.983 106 F HN 0.049 nan 8.300 nan 0.000 0.479 107 I N -0.769 119.993 120.570 0.319 0.000 2.439 107 I HA -0.252 3.922 4.170 0.006 0.000 0.251 107 I C 2.176 178.403 176.117 0.182 0.000 1.139 107 I CA 0.932 62.357 61.300 0.209 0.000 1.438 107 I CB -0.221 37.893 38.000 0.190 0.000 1.085 107 I HN 0.023 nan 8.210 nan 0.000 0.427 108 S N 0.485 116.307 115.700 0.204 0.000 2.399 108 S HA -0.201 4.272 4.470 0.006 0.000 0.231 108 S C 1.676 176.390 174.600 0.190 0.000 1.022 108 S CA 1.212 59.524 58.200 0.185 0.000 0.983 108 S CB -0.249 63.063 63.200 0.186 0.000 0.803 108 S HN 0.520 nan 8.310 nan 0.000 0.480 109 E N 1.428 121.755 120.200 0.210 0.000 2.047 109 E HA -0.074 4.280 4.350 0.006 0.000 0.191 109 E C 2.465 179.174 176.600 0.182 0.000 0.987 109 E CA 0.968 57.486 56.400 0.197 0.000 0.799 109 E CB -0.295 29.536 29.700 0.218 0.000 0.752 109 E HN 0.509 nan 8.360 nan 0.000 0.449 110 A N 1.234 124.148 122.820 0.157 0.000 1.908 110 A HA -0.212 4.112 4.320 0.006 0.000 0.218 110 A C 2.175 179.840 177.584 0.136 0.000 1.181 110 A CA 1.290 53.398 52.037 0.118 0.000 0.627 110 A CB -0.682 18.347 19.000 0.049 0.000 0.818 110 A HN 0.148 nan 8.150 nan 0.000 0.445 111 I N -0.417 120.233 120.570 0.133 0.000 2.142 111 I HA -0.267 3.907 4.170 0.006 0.000 0.240 111 I C 2.366 178.576 176.117 0.155 0.000 1.078 111 I CA 1.439 62.819 61.300 0.133 0.000 1.343 111 I CB -0.352 37.744 38.000 0.160 0.000 1.046 111 I HN 0.313 nan 8.210 nan 0.000 0.405 112 I N -0.192 120.516 120.570 0.230 0.000 2.127 112 I HA -0.400 3.773 4.170 0.006 0.000 0.241 112 I C 2.718 179.034 176.117 0.332 0.000 1.075 112 I CA 1.698 63.206 61.300 0.348 0.000 1.334 112 I CB -0.785 37.417 38.000 0.337 0.000 1.040 112 I HN 0.370 nan 8.210 nan 0.000 0.405 113 H N 0.579 119.745 119.070 0.159 0.000 2.319 113 H HA -0.182 4.378 4.556 0.006 0.000 0.297 113 H C 2.363 177.745 175.328 0.089 0.000 1.097 113 H CA 2.278 58.391 56.048 0.109 0.000 1.285 113 H CB 0.192 29.983 29.762 0.049 0.000 1.368 113 H HN 0.127 nan 8.280 nan 0.000 0.495 114 V N 0.715 120.666 119.914 0.062 0.000 2.379 114 V HA -0.226 3.897 4.120 0.006 0.000 0.245 114 V C 2.686 178.728 176.094 -0.086 0.000 1.044 114 V CA 1.085 63.357 62.300 -0.046 0.000 1.036 114 V CB -0.456 31.361 31.823 -0.009 0.000 0.664 114 V HN 0.216 nan 8.190 nan 0.000 0.453 115 L N -0.423 120.736 121.223 -0.106 0.000 2.017 115 L HA -0.195 4.149 4.340 0.006 0.000 0.208 115 L C 2.480 179.208 176.870 -0.237 0.000 1.073 115 L CA 2.079 56.740 54.840 -0.298 0.000 0.745 115 L CB -1.261 40.261 42.059 -0.896 0.000 0.894 115 L HN 0.434 nan 8.230 nan 0.000 0.432 116 H N -1.369 117.651 119.070 -0.083 0.000 2.319 116 H HA -0.156 4.403 4.556 0.006 0.000 0.299 116 H C 2.326 177.640 175.328 -0.022 0.000 1.092 116 H CA 1.853 58.023 56.048 0.204 0.000 1.302 116 H CB 0.269 30.193 29.762 0.270 0.000 1.373 116 H HN 0.284 nan 8.280 nan 0.000 0.497 117 S N -0.260 115.420 115.700 -0.032 0.000 2.402 117 S HA -0.043 4.431 4.470 0.006 0.000 0.229 117 S C 2.197 176.667 174.600 -0.217 0.000 1.021 117 S CA 0.774 58.893 58.200 -0.135 0.000 0.974 117 S CB 0.113 63.175 63.200 -0.229 0.000 0.800 117 S HN 0.452 nan 8.310 nan 0.000 0.484 118 R N -0.613 119.698 120.500 -0.315 0.000 2.156 118 R HA 0.133 4.477 4.340 0.006 0.000 0.207 118 R C 0.148 176.019 176.300 -0.716 0.000 1.040 118 R CA 0.636 56.402 56.100 -0.557 0.000 1.013 118 R CB 0.087 29.924 30.300 -0.771 0.000 0.931 118 R HN 0.433 nan 8.270 nan 0.000 0.465 119 H N 0.093 119.100 119.070 -0.104 0.000 2.471 119 H HA 0.204 4.764 4.556 0.006 0.000 0.234 119 H C -1.968 173.342 175.328 -0.031 0.000 1.388 119 H CA -1.851 54.156 56.048 -0.068 0.000 1.198 119 H CB 0.995 30.707 29.762 -0.083 0.000 1.714 119 H HN 0.069 nan 8.280 nan 0.000 0.536 120 P HA -0.135 nan 4.420 nan 0.000 0.214 120 P C 1.902 179.193 177.300 -0.014 0.000 1.163 120 P CA 1.415 64.412 63.100 -0.171 0.000 0.883 120 P CB -0.072 31.484 31.700 -0.240 0.000 0.788 121 G N -0.161 108.652 108.800 0.021 0.000 2.479 121 G HA2 -0.185 3.778 3.960 0.006 0.000 0.220 121 G HA3 -0.185 3.778 3.960 0.006 0.000 0.220 121 G C 1.020 175.986 174.900 0.109 0.000 1.115 121 G CA 0.708 45.839 45.100 0.052 0.000 0.757 121 G HN 0.265 nan 8.290 nan 0.000 0.560 122 D N -1.123 119.385 120.400 0.180 0.000 2.402 122 D HA 0.145 4.789 4.640 0.006 0.000 0.216 122 D C -0.568 175.960 176.300 0.380 0.000 1.128 122 D CA -0.265 53.897 54.000 0.269 0.000 0.833 122 D CB 0.544 41.498 40.800 0.258 0.000 0.971 122 D HN 0.243 nan 8.370 nan 0.000 0.503 123 F N 1.257 121.248 119.950 0.067 0.000 2.566 123 F HA 0.344 4.875 4.527 0.006 0.000 0.352 123 F C 0.635 176.483 175.800 0.079 0.000 1.534 123 F CA -0.769 57.281 58.000 0.083 0.000 1.097 123 F CB 0.547 39.603 39.000 0.093 0.000 1.488 123 F HN -0.214 nan 8.300 nan 0.000 0.562 124 G N 0.455 109.236 108.800 -0.031 0.000 2.553 124 G HA2 0.401 4.364 3.960 0.006 0.000 0.278 124 G HA3 0.401 4.364 3.960 0.006 0.000 0.278 124 G C 1.072 175.897 174.900 -0.126 0.000 1.349 124 G CA -0.005 45.069 45.100 -0.043 0.000 1.037 124 G HN 0.482 nan 8.290 nan 0.000 0.508 125 A N -0.438 122.335 122.820 -0.078 0.000 1.865 125 A HA -0.105 4.219 4.320 0.006 0.000 0.217 125 A C 2.053 179.566 177.584 -0.117 0.000 1.191 125 A CA 2.424 54.406 52.037 -0.093 0.000 0.623 125 A CB -0.738 18.232 19.000 -0.050 0.000 0.826 125 A HN 0.532 nan 8.150 nan 0.000 0.444 126 D N -0.005 120.341 120.400 -0.089 0.000 2.116 126 D HA -0.115 4.529 4.640 0.006 0.000 0.193 126 D C 2.233 178.468 176.300 -0.108 0.000 0.998 126 D CA 1.843 55.793 54.000 -0.083 0.000 0.836 126 D CB -0.507 40.258 40.800 -0.058 0.000 0.951 126 D HN 0.445 nan 8.370 nan 0.000 0.449 127 A N 0.550 123.293 122.820 -0.128 0.000 1.873 127 A HA -0.225 4.099 4.320 0.006 0.000 0.215 127 A C 2.140 179.533 177.584 -0.318 0.000 1.186 127 A CA 1.576 53.538 52.037 -0.126 0.000 0.616 127 A CB -0.711 18.274 19.000 -0.025 0.000 0.823 127 A HN 0.203 nan 8.150 nan 0.000 0.442 128 Q N -0.775 118.641 119.800 -0.641 0.000 2.062 128 Q HA -0.198 4.145 4.340 0.006 0.000 0.209 128 Q C 2.226 178.086 176.000 -0.234 0.000 0.996 128 Q CA 1.550 56.944 55.803 -0.681 0.000 0.859 128 Q CB -0.602 27.834 28.738 -0.504 0.000 0.920 128 Q HN 0.700 nan 8.270 nan 0.000 0.415 129 G N 0.501 109.200 108.800 -0.168 0.000 2.469 129 G HA2 -0.303 3.661 3.960 0.006 0.000 0.219 129 G HA3 -0.303 3.661 3.960 0.006 0.000 0.219 129 G C 1.462 176.308 174.900 -0.090 0.000 1.150 129 G CA 1.153 46.193 45.100 -0.099 0.000 0.763 129 G HN 0.463 nan 8.290 nan 0.000 0.561 130 A N 0.120 122.880 122.820 -0.100 0.000 1.873 130 A HA 0.033 4.357 4.320 0.006 0.000 0.215 130 A C 2.340 179.870 177.584 -0.089 0.000 1.186 130 A CA 2.293 54.256 52.037 -0.123 0.000 0.616 130 A CB -0.402 18.534 19.000 -0.106 0.000 0.823 130 A HN 0.392 nan 8.150 nan 0.000 0.442 131 M N 0.593 120.207 119.600 0.023 0.000 2.149 131 M HA -0.150 4.333 4.480 0.006 0.000 0.261 131 M C 1.520 177.865 176.300 0.074 0.000 1.064 131 M CA 1.993 57.364 55.300 0.118 0.000 1.102 131 M CB -1.052 31.760 32.600 0.352 0.000 1.369 131 M HN 0.531 nan 8.290 nan 0.000 0.408 132 N N -0.408 118.323 118.700 0.052 0.000 2.069 132 N HA -0.173 4.571 4.740 0.006 0.000 0.191 132 N C 1.613 177.131 175.510 0.014 0.000 1.031 132 N CA 1.549 54.627 53.050 0.047 0.000 0.852 132 N CB -0.091 38.411 38.487 0.025 0.000 1.018 132 N HN 0.360 nan 8.380 nan 0.000 0.423 133 K N 0.324 120.697 120.400 -0.045 0.000 2.032 133 K HA -0.119 4.205 4.320 0.006 0.000 0.209 133 K C 2.067 178.613 176.600 -0.091 0.000 1.048 133 K CA 1.249 57.483 56.287 -0.089 0.000 0.927 133 K CB -0.205 32.192 32.500 -0.171 0.000 0.712 133 K HN 0.193 nan 8.250 nan 0.000 0.441 134 A N 1.320 124.060 122.820 -0.134 0.000 1.877 134 A HA -0.133 4.190 4.320 0.006 0.000 0.216 134 A C 2.104 179.758 177.584 0.115 0.000 1.186 134 A CA 1.290 53.295 52.037 -0.054 0.000 0.620 134 A CB -0.568 18.407 19.000 -0.041 0.000 0.822 134 A HN 0.189 nan 8.150 nan 0.000 0.443 135 L N -0.169 121.114 121.223 0.100 0.000 2.240 135 L HA -0.144 4.200 4.340 0.006 0.000 0.211 135 L C 2.612 179.604 176.870 0.203 0.000 1.106 135 L CA 1.361 56.309 54.840 0.180 0.000 0.793 135 L CB -0.561 41.585 42.059 0.145 0.000 0.927 135 L HN 0.700 nan 8.230 nan 0.000 0.446 136 E N 0.289 120.557 120.200 0.113 0.000 2.208 136 E HA -0.231 4.123 4.350 0.006 0.000 0.193 136 E C 2.200 178.847 176.600 0.080 0.000 0.988 136 E CA 0.725 57.172 56.400 0.078 0.000 0.828 136 E CB -0.297 29.427 29.700 0.041 0.000 0.763 136 E HN 0.308 nan 8.360 nan 0.000 0.478 137 L N 0.894 122.189 121.223 0.121 0.000 2.027 137 L HA -0.084 4.260 4.340 0.006 0.000 0.206 137 L C 2.263 179.258 176.870 0.207 0.000 1.074 137 L CA 1.617 56.555 54.840 0.162 0.000 0.745 137 L CB -0.730 41.462 42.059 0.222 0.000 0.898 137 L HN 0.185 nan 8.230 nan 0.000 0.433 138 F N 0.817 120.822 119.950 0.093 0.000 2.063 138 F HA -0.307 4.223 4.527 0.004 0.000 0.298 138 F C 2.568 178.316 175.800 -0.087 0.000 1.109 138 F CA 2.185 60.163 58.000 -0.036 0.000 1.212 138 F CB -0.437 38.534 39.000 -0.048 0.000 0.973 138 F HN 0.054 nan 8.300 nan 0.000 0.480 139 R N 0.088 120.421 120.500 -0.278 0.000 2.148 139 R HA -0.083 4.261 4.340 0.006 0.000 0.223 139 R C 2.285 178.407 176.300 -0.297 0.000 1.088 139 R CA 1.142 56.989 56.100 -0.422 0.000 0.985 139 R CB -0.253 29.947 30.300 -0.168 0.000 0.880 139 R HN 0.347 nan 8.270 nan 0.000 0.451 140 K N 0.523 120.833 120.400 -0.150 0.000 2.002 140 K HA -0.142 4.182 4.320 0.006 0.000 0.209 140 K C 1.479 177.999 176.600 -0.134 0.000 1.048 140 K CA 1.601 57.826 56.287 -0.104 0.000 0.930 140 K CB -0.028 32.455 32.500 -0.028 0.000 0.714 140 K HN 0.055 nan 8.250 nan 0.000 0.438 141 D N 0.716 121.048 120.400 -0.114 0.000 2.178 141 D HA -0.087 4.556 4.640 0.006 0.000 0.202 141 D C 1.758 177.925 176.300 -0.221 0.000 0.974 141 D CA 0.695 54.641 54.000 -0.090 0.000 0.841 141 D CB 0.023 40.862 40.800 0.065 0.000 0.953 141 D HN 0.132 nan 8.370 nan 0.000 0.478 142 I N 0.494 120.809 120.570 -0.426 0.000 2.500 142 I HA -0.164 4.009 4.170 0.006 0.000 0.252 142 I C 2.088 177.809 176.117 -0.660 0.000 1.142 142 I CA 0.415 61.369 61.300 -0.577 0.000 1.451 142 I CB 0.012 37.489 38.000 -0.872 0.000 1.093 142 I HN -0.100 nan 8.210 nan 0.000 0.430 143 A N 0.942 123.441 122.820 -0.536 0.000 1.865 143 A HA -0.247 4.077 4.320 0.006 0.000 0.217 143 A C 2.528 180.028 177.584 -0.140 0.000 1.191 143 A CA 1.978 53.812 52.037 -0.338 0.000 0.623 143 A CB -0.945 17.934 19.000 -0.200 0.000 0.826 143 A HN 0.470 nan 8.150 nan 0.000 0.444 144 A N -0.458 122.290 122.820 -0.120 0.000 1.917 144 A HA -0.223 4.100 4.320 0.006 0.000 0.219 144 A C 2.138 179.705 177.584 -0.028 0.000 1.182 144 A CA 2.009 54.013 52.037 -0.054 0.000 0.633 144 A CB -0.413 18.559 19.000 -0.047 0.000 0.819 144 A HN 0.452 nan 8.150 nan 0.000 0.448 145 K N -1.437 118.931 120.400 -0.052 0.000 2.062 145 K HA -0.086 4.238 4.320 0.006 0.000 0.205 145 K C 1.889 178.557 176.600 0.114 0.000 1.051 145 K CA 1.069 57.359 56.287 0.005 0.000 0.941 145 K CB -0.521 31.970 32.500 -0.016 0.000 0.719 145 K HN 0.567 nan 8.250 nan 0.000 0.440 146 Y N 1.962 122.231 120.300 -0.053 0.000 2.102 146 Y HA -0.247 4.305 4.550 0.005 0.000 0.280 146 Y C 2.312 178.187 175.900 -0.042 0.000 1.178 146 Y CA 1.284 59.360 58.100 -0.040 0.000 1.146 146 Y CB -0.630 37.806 38.460 -0.040 0.000 0.968 146 Y HN 0.027 nan 8.280 nan 0.000 0.504 147 K N 0.135 120.613 120.400 0.129 0.000 2.057 147 K HA -0.161 4.163 4.320 0.006 0.000 0.207 147 K C 1.946 178.544 176.600 -0.002 0.000 1.049 147 K CA 1.576 57.889 56.287 0.043 0.000 0.931 147 K CB -0.236 32.280 32.500 0.027 0.000 0.714 147 K HN 0.357 nan 8.250 nan 0.000 0.440 148 E N 0.182 120.385 120.200 0.004 0.000 2.209 148 E HA -0.189 4.164 4.350 0.006 0.000 0.196 148 E C 1.205 177.781 176.600 -0.040 0.000 0.993 148 E CA 0.937 57.327 56.400 -0.017 0.000 0.819 148 E CB -0.052 29.643 29.700 -0.008 0.000 0.745 148 E HN 0.207 nan 8.360 nan 0.000 0.477 149 L N -0.522 120.679 121.223 -0.037 0.000 2.607 149 L HA 0.221 4.564 4.340 0.006 0.000 0.228 149 L C 0.721 177.482 176.870 -0.181 0.000 1.123 149 L CA 0.194 54.987 54.840 -0.079 0.000 0.890 149 L CB 0.615 42.648 42.059 -0.042 0.000 1.103 149 L HN 0.100 nan 8.230 nan 0.000 0.468 150 G N -1.943 106.733 108.800 -0.208 0.000 2.629 150 G HA2 -0.105 3.859 3.960 0.006 0.000 0.686 150 G HA3 -0.105 3.859 3.960 0.006 0.000 0.686 150 G C -0.988 173.700 174.900 -0.352 0.000 1.232 150 G CA -0.969 43.872 45.100 -0.432 0.000 0.803 150 G HN 0.007 nan 8.290 nan 0.000 0.638 151 Y N -1.827 118.445 120.300 -0.047 0.000 2.538 151 Y HA -0.074 4.480 4.550 0.006 0.000 0.047 151 Y C 1.049 176.908 175.900 -0.068 0.000 1.726 151 Y CA 0.816 58.877 58.100 -0.065 0.000 1.395 151 Y CB -0.985 37.419 38.460 -0.093 0.000 2.041 151 Y HN 1.017 nan 8.280 nan 0.000 0.260 152 Q N 1.801 121.667 119.800 0.110 0.000 2.177 152 Q HA 0.652 4.996 4.340 0.006 0.000 0.183 152 Q C 1.211 177.262 176.000 0.086 0.000 1.040 152 Q CA 0.159 56.014 55.803 0.086 0.000 1.089 152 Q CB 0.312 29.088 28.738 0.064 0.000 1.130 152 Q HN 0.852 nan 8.270 nan 0.000 0.575 153 G N 0.000 108.892 108.800 0.154 0.000 5.446 153 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 153 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 153 G CA 0.000 45.221 45.100 0.202 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925