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 2bli_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDIWI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GNFGADAQGA 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 0.000 176.071 176.094 -0.039 0.000 1.182 1 V CA 0.000 62.301 62.300 0.003 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 L N 3.300 124.482 121.223 -0.068 0.000 2.379 2 L HA 0.741 5.080 4.340 -0.001 0.000 0.269 2 L C 0.908 177.719 176.870 -0.098 0.000 1.084 2 L CA 0.475 55.157 54.840 -0.263 0.000 0.802 2 L CB 1.819 43.351 42.059 -0.879 0.000 1.175 2 L HN 0.936 nan 8.230 nan 0.000 0.448 3 S N -0.032 115.602 115.700 -0.111 0.000 2.632 3 S HA 0.211 4.680 4.470 -0.001 0.000 0.267 3 S C 0.910 175.567 174.600 0.094 0.000 1.276 3 S CA -0.365 57.841 58.200 0.010 0.000 0.998 3 S CB 1.120 64.311 63.200 -0.015 0.000 0.953 3 S HN 0.621 nan 8.310 nan 0.000 0.547 4 E N 1.799 122.096 120.200 0.161 0.000 2.118 4 E HA -0.049 4.300 4.350 -0.001 0.000 0.195 4 E C 2.000 178.694 176.600 0.156 0.000 0.992 4 E CA 1.980 58.510 56.400 0.218 0.000 0.804 4 E CB -1.170 28.611 29.700 0.135 0.000 0.741 4 E HN 0.862 nan 8.360 nan 0.000 0.458 5 G N 0.191 109.034 108.800 0.072 0.000 2.422 5 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.218 5 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.218 5 G C 1.413 176.322 174.900 0.015 0.000 1.146 5 G CA 0.897 46.019 45.100 0.036 0.000 0.769 5 G HN 0.389 nan 8.290 nan 0.000 0.547 6 E N -0.519 119.654 120.200 -0.046 0.000 2.107 6 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 6 E C 2.195 178.728 176.600 -0.113 0.000 0.982 6 E CA 0.556 56.874 56.400 -0.138 0.000 0.809 6 E CB -0.191 29.344 29.700 -0.275 0.000 0.756 6 E HN 0.709 nan 8.360 nan 0.000 0.459 7 W N 1.476 122.785 121.300 0.014 0.000 2.363 7 W HA -0.161 4.498 4.660 -0.001 0.000 0.296 7 W C 2.527 179.069 176.519 0.038 0.000 1.212 7 W CA 0.256 57.612 57.345 0.019 0.000 1.260 7 W CB 0.099 29.566 29.460 0.012 0.000 1.131 7 W HN 0.051 nan 8.180 nan 0.000 0.530 8 Q N 0.265 120.217 119.800 0.253 0.000 2.124 8 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 8 Q C 2.196 178.296 176.000 0.167 0.000 0.977 8 Q CA 1.331 57.239 55.803 0.174 0.000 0.850 8 Q CB -0.921 27.875 28.738 0.098 0.000 0.901 8 Q HN 0.457 nan 8.270 nan 0.000 0.429 9 L N -0.390 120.909 121.223 0.127 0.000 2.093 9 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 9 L C 2.409 179.404 176.870 0.209 0.000 1.085 9 L CA 0.614 55.537 54.840 0.138 0.000 0.755 9 L CB -0.436 41.659 42.059 0.060 0.000 0.904 9 L HN 0.019 nan 8.230 nan 0.000 0.435 10 V N -0.261 119.769 119.914 0.193 0.000 2.307 10 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 10 V C 2.343 178.608 176.094 0.285 0.000 1.045 10 V CA 1.244 63.684 62.300 0.234 0.000 1.024 10 V CB -0.338 31.611 31.823 0.209 0.000 0.651 10 V HN 0.286 nan 8.190 nan 0.000 0.449 11 L N -0.376 121.016 121.223 0.282 0.000 2.201 11 L HA -0.127 4.212 4.340 -0.001 0.000 0.212 11 L C 2.356 179.383 176.870 0.262 0.000 1.105 11 L CA 1.907 56.906 54.840 0.266 0.000 0.775 11 L CB -1.821 40.361 42.059 0.205 0.000 0.913 11 L HN 0.505 nan 8.230 nan 0.000 0.440 12 H N -0.457 118.699 119.070 0.143 0.000 2.357 12 H HA -0.113 4.443 4.556 -0.001 0.000 0.301 12 H C 2.180 177.544 175.328 0.061 0.000 1.082 12 H CA 1.880 57.983 56.048 0.091 0.000 1.342 12 H CB 0.068 29.878 29.762 0.080 0.000 1.389 12 H HN 0.019 nan 8.280 nan 0.000 0.511 13 V N 0.188 120.138 119.914 0.061 0.000 2.719 13 V HA -0.118 4.001 4.120 -0.001 0.000 0.252 13 V C 2.076 178.079 176.094 -0.151 0.000 1.065 13 V CA 1.401 63.642 62.300 -0.097 0.000 1.086 13 V CB -0.538 31.346 31.823 0.101 0.000 0.700 13 V HN 0.682 nan 8.190 nan 0.000 0.467 14 W N 0.519 121.738 121.300 -0.134 0.000 2.402 14 W HA -0.145 4.515 4.660 -0.001 0.000 0.286 14 W C 2.232 178.638 176.519 -0.187 0.000 1.221 14 W CA 1.464 58.718 57.345 -0.151 0.000 1.257 14 W CB -0.196 29.229 29.460 -0.058 0.000 1.120 14 W HN 0.419 nan 8.180 nan 0.000 0.551 15 A N 0.814 123.587 122.820 -0.077 0.000 1.972 15 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 15 A C 1.952 179.367 177.584 -0.283 0.000 1.169 15 A CA 1.569 53.523 52.037 -0.138 0.000 0.635 15 A CB -0.523 18.435 19.000 -0.070 0.000 0.810 15 A HN 0.078 nan 8.150 nan 0.000 0.446 16 K N -0.329 119.829 120.400 -0.402 0.000 2.116 16 K HA 0.024 4.344 4.320 -0.001 0.000 0.203 16 K C 1.942 178.224 176.600 -0.530 0.000 1.052 16 K CA 1.136 57.156 56.287 -0.444 0.000 0.952 16 K CB -1.023 31.083 32.500 -0.656 0.000 0.729 16 K HN 0.342 nan 8.250 nan 0.000 0.446 17 V N 2.195 121.611 119.914 -0.829 0.000 2.392 17 V HA -0.209 3.910 4.120 -0.001 0.000 0.249 17 V C 1.936 177.503 176.094 -0.878 0.000 1.059 17 V CA 1.687 63.242 62.300 -1.240 0.000 1.051 17 V CB -0.506 30.387 31.823 -1.551 0.000 0.658 17 V HN 0.383 nan 8.190 nan 0.000 0.455 18 E N 0.160 119.953 120.200 -0.678 0.000 2.401 18 E HA -0.109 4.241 4.350 -0.001 0.000 0.199 18 E C 2.118 178.592 176.600 -0.210 0.000 1.023 18 E CA 0.856 57.026 56.400 -0.384 0.000 0.859 18 E CB -0.199 29.348 29.700 -0.255 0.000 0.780 18 E HN 0.638 nan 8.360 nan 0.000 0.523 19 A N 1.324 124.030 122.820 -0.190 0.000 2.119 19 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 19 A C 0.906 178.472 177.584 -0.030 0.000 1.152 19 A CA 0.892 52.881 52.037 -0.081 0.000 0.708 19 A CB 0.324 19.294 19.000 -0.050 0.000 0.805 19 A HN 0.111 nan 8.150 nan 0.000 0.460 20 D N -1.547 118.844 120.400 -0.014 0.000 2.823 20 D HA 0.165 4.804 4.640 -0.001 0.000 0.255 20 D C 0.503 176.871 176.300 0.114 0.000 1.257 20 D CA 0.074 54.117 54.000 0.071 0.000 0.803 20 D CB 0.284 41.159 40.800 0.124 0.000 1.384 20 D HN -0.100 nan 8.370 nan 0.000 0.541 21 V N 2.462 122.371 119.914 -0.008 0.000 2.287 21 V HA -0.155 3.965 4.120 -0.001 0.000 0.248 21 V C 2.118 178.239 176.094 0.045 0.000 1.053 21 V CA 2.778 65.062 62.300 -0.025 0.000 1.027 21 V CB -0.351 31.451 31.823 -0.035 0.000 0.646 21 V HN 0.524 nan 8.190 nan 0.000 0.447 22 A N -0.093 122.750 122.820 0.038 0.000 1.902 22 A HA -0.033 4.286 4.320 -0.001 0.000 0.217 22 A C 2.371 179.974 177.584 0.032 0.000 1.181 22 A CA 1.951 54.009 52.037 0.035 0.000 0.623 22 A CB -1.440 17.572 19.000 0.020 0.000 0.818 22 A HN 0.687 nan 8.150 nan 0.000 0.443 23 G N -1.320 107.494 108.800 0.022 0.000 2.418 23 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 23 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 23 G C 1.384 176.237 174.900 -0.079 0.000 1.158 23 G CA 1.270 46.344 45.100 -0.042 0.000 0.771 23 G HN 0.682 nan 8.290 nan 0.000 0.545 24 H N 0.163 119.199 119.070 -0.058 0.000 2.389 24 H HA 0.057 4.612 4.556 -0.001 0.000 0.299 24 H C 2.802 178.115 175.328 -0.025 0.000 1.081 24 H CA 1.211 57.219 56.048 -0.067 0.000 1.345 24 H CB -0.304 29.382 29.762 -0.127 0.000 1.393 24 H HN 0.350 nan 8.280 nan 0.000 0.520 25 G N 0.189 109.067 108.800 0.129 0.000 2.446 25 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 25 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 25 G C 1.482 176.492 174.900 0.183 0.000 1.168 25 G CA 0.759 45.962 45.100 0.173 0.000 0.771 25 G HN 0.403 nan 8.290 nan 0.000 0.551 26 Q N 0.042 119.891 119.800 0.080 0.000 2.050 26 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 26 Q C 2.342 178.352 176.000 0.017 0.000 0.980 26 Q CA 1.443 57.272 55.803 0.043 0.000 0.840 26 Q CB -0.141 28.593 28.738 -0.006 0.000 0.898 26 Q HN 0.335 nan 8.270 nan 0.000 0.424 27 D N 0.585 120.971 120.400 -0.025 0.000 2.104 27 D HA -0.155 4.484 4.640 -0.001 0.000 0.194 27 D C 1.844 178.107 176.300 -0.062 0.000 0.994 27 D CA 1.061 55.029 54.000 -0.054 0.000 0.830 27 D CB -0.207 40.536 40.800 -0.095 0.000 0.959 27 D HN 0.239 nan 8.370 nan 0.000 0.452 28 I N -0.658 119.875 120.570 -0.063 0.000 2.179 28 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 28 I C 2.182 178.105 176.117 -0.324 0.000 1.088 28 I CA 0.994 62.192 61.300 -0.169 0.000 1.357 28 I CB -0.225 37.667 38.000 -0.180 0.000 1.051 28 I HN 0.080 nan 8.210 nan 0.000 0.409 29 W N 0.688 121.850 121.300 -0.230 0.000 2.402 29 W HA -0.062 4.597 4.660 -0.001 0.000 0.286 29 W C 2.397 178.566 176.519 -0.583 0.000 1.221 29 W CA 0.751 57.802 57.345 -0.489 0.000 1.257 29 W CB -0.251 28.920 29.460 -0.483 0.000 1.120 29 W HN 0.024 nan 8.180 nan 0.000 0.551 30 I N -0.018 120.498 120.570 -0.090 0.000 2.315 30 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 30 I C 2.563 178.641 176.117 -0.066 0.000 1.117 30 I CA 1.114 62.402 61.300 -0.020 0.000 1.404 30 I CB -0.432 37.568 38.000 -0.001 0.000 1.071 30 I HN -0.119 nan 8.210 nan 0.000 0.419 31 R N 1.499 121.922 120.500 -0.129 0.000 2.073 31 R HA -0.202 4.137 4.340 -0.001 0.000 0.234 31 R C 2.164 178.364 176.300 -0.166 0.000 1.134 31 R CA 1.651 57.656 56.100 -0.159 0.000 0.952 31 R CB -0.799 29.393 30.300 -0.180 0.000 0.850 31 R HN 0.244 nan 8.270 nan 0.000 0.433 32 L N -0.305 120.782 121.223 -0.226 0.000 2.017 32 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 32 L C 1.821 178.690 176.870 -0.003 0.000 1.073 32 L CA 1.807 56.541 54.840 -0.177 0.000 0.745 32 L CB -0.692 41.129 42.059 -0.396 0.000 0.894 32 L HN 0.159 nan 8.230 nan 0.000 0.432 33 F N -0.019 119.940 119.950 0.015 0.000 2.216 33 F HA -0.122 4.404 4.527 -0.002 0.000 0.300 33 F C 2.387 178.158 175.800 -0.049 0.000 1.085 33 F CA 0.871 58.879 58.000 0.013 0.000 1.326 33 F CB -0.944 38.062 39.000 0.011 0.000 1.027 33 F HN 0.095 nan 8.300 nan 0.000 0.497 34 K N -0.230 120.225 120.400 0.091 0.000 2.076 34 K HA 0.029 4.348 4.320 -0.001 0.000 0.204 34 K C 2.195 178.721 176.600 -0.124 0.000 1.051 34 K CA 1.035 57.311 56.287 -0.019 0.000 0.949 34 K CB -0.617 31.852 32.500 -0.052 0.000 0.726 34 K HN 0.136 nan 8.250 nan 0.000 0.443 35 S N 0.074 115.642 115.700 -0.220 0.000 2.414 35 S HA -0.037 4.432 4.470 -0.001 0.000 0.227 35 S C 0.454 174.583 174.600 -0.786 0.000 1.022 35 S CA 0.650 58.558 58.200 -0.487 0.000 0.958 35 S CB -0.009 62.854 63.200 -0.561 0.000 0.797 35 S HN 0.298 nan 8.310 nan 0.000 0.493 36 H N -0.338 118.625 119.070 -0.178 0.000 2.429 36 H HA 0.257 4.813 4.556 -0.001 0.000 0.231 36 H C -2.405 172.897 175.328 -0.043 0.000 1.416 36 H CA -1.670 54.247 56.048 -0.218 0.000 1.443 36 H CB 0.783 30.268 29.762 -0.462 0.000 1.591 36 H HN 0.120 nan 8.280 nan 0.000 0.507 37 P HA -0.232 nan 4.420 nan 0.000 0.218 37 P C 1.795 179.155 177.300 0.101 0.000 1.146 37 P CA 1.306 64.450 63.100 0.074 0.000 0.820 37 P CB 0.414 32.129 31.700 0.025 0.000 0.778 38 E N -0.323 119.944 120.200 0.112 0.000 2.153 38 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 38 E C 1.507 178.207 176.600 0.168 0.000 0.988 38 E CA 2.102 58.593 56.400 0.151 0.000 0.811 38 E CB -1.732 28.091 29.700 0.206 0.000 0.746 38 E HN 0.326 nan 8.360 nan 0.000 0.466 39 T N -0.132 114.481 114.554 0.098 0.000 2.881 39 T HA -0.125 4.225 4.350 -0.001 0.000 0.270 39 T C 1.958 176.953 174.700 0.491 0.000 1.068 39 T CA 0.975 63.183 62.100 0.180 0.000 1.131 39 T CB -0.383 68.619 68.868 0.224 0.000 0.871 39 T HN 0.100 nan 8.240 nan 0.000 0.479 40 L N 1.501 122.899 121.223 0.292 0.000 2.191 40 L HA 0.005 4.344 4.340 -0.001 0.000 0.212 40 L C 2.374 179.370 176.870 0.210 0.000 1.103 40 L CA 1.615 56.467 54.840 0.020 0.000 0.769 40 L CB -0.761 41.119 42.059 -0.298 0.000 0.908 40 L HN 0.168 nan 8.230 nan 0.000 0.438 41 E N -0.137 120.186 120.200 0.206 0.000 2.333 41 E HA -0.180 4.169 4.350 -0.001 0.000 0.198 41 E C 1.693 178.399 176.600 0.176 0.000 1.007 41 E CA 0.620 57.124 56.400 0.174 0.000 0.845 41 E CB -0.150 29.652 29.700 0.170 0.000 0.766 41 E HN 0.496 nan 8.360 nan 0.000 0.507 42 K N -0.007 120.532 120.400 0.230 0.000 2.459 42 K HA 0.044 4.363 4.320 -0.001 0.000 0.193 42 K C 0.218 176.674 176.600 -0.240 0.000 1.030 42 K CA 0.151 56.446 56.287 0.013 0.000 1.026 42 K CB -0.049 32.450 32.500 -0.002 0.000 0.809 42 K HN 0.059 nan 8.250 nan 0.000 0.504 43 F N 1.627 121.606 119.950 0.049 0.000 2.325 43 F HA 0.214 4.740 4.527 -0.001 0.000 0.369 43 F C 0.893 176.628 175.800 -0.109 0.000 1.095 43 F CA -0.962 56.997 58.000 -0.068 0.000 1.082 43 F CB 1.148 40.148 39.000 0.001 0.000 1.289 43 F HN -0.150 nan 8.300 nan 0.000 0.462 44 D N 1.185 121.577 120.400 -0.013 0.000 2.350 44 D HA -0.119 4.521 4.640 -0.001 0.000 0.216 44 D C 2.108 178.365 176.300 -0.072 0.000 0.968 44 D CA 0.879 54.862 54.000 -0.029 0.000 0.894 44 D CB 0.129 40.896 40.800 -0.055 0.000 0.909 44 D HN 0.494 nan 8.370 nan 0.000 0.520 45 R N -0.733 119.650 120.500 -0.195 0.000 2.290 45 R HA 0.041 4.380 4.340 -0.001 0.000 0.197 45 R C 0.701 176.858 176.300 -0.239 0.000 0.913 45 R CA 0.364 56.255 56.100 -0.348 0.000 1.040 45 R CB 0.253 30.177 30.300 -0.627 0.000 0.992 45 R HN -0.009 nan 8.270 nan 0.000 0.500 46 F N -0.084 119.946 119.950 0.133 0.000 2.784 46 F HA 0.195 4.721 4.527 -0.001 0.000 0.323 46 F C 1.316 177.058 175.800 -0.097 0.000 1.085 46 F CA -0.422 57.558 58.000 -0.034 0.000 1.196 46 F CB 0.244 39.063 39.000 -0.302 0.000 1.053 46 F HN -0.086 nan 8.300 nan 0.000 0.578 47 K N 0.973 121.482 120.400 0.181 0.000 2.442 47 K HA -0.206 4.113 4.320 -0.001 0.000 0.199 47 K C 1.445 178.097 176.600 0.087 0.000 1.044 47 K CA 1.948 58.286 56.287 0.086 0.000 0.941 47 K CB -0.794 31.763 32.500 0.095 0.000 0.759 47 K HN 0.432 nan 8.250 nan 0.000 0.472 48 H N 0.823 119.894 119.070 0.001 0.000 2.544 48 H HA 0.172 4.728 4.556 -0.001 0.000 0.269 48 H C 0.528 175.851 175.328 -0.008 0.000 0.970 48 H CA -0.379 55.668 56.048 -0.002 0.000 1.219 48 H CB -0.488 29.277 29.762 0.005 0.000 1.421 48 H HN 0.066 nan 8.280 nan 0.000 0.555 49 L N 2.249 123.165 121.223 -0.511 0.000 2.534 49 L HA 0.030 4.369 4.340 -0.001 0.000 0.271 49 L C 1.128 177.887 176.870 -0.185 0.000 1.178 49 L CA 0.230 54.842 54.840 -0.379 0.000 0.907 49 L CB 0.766 42.610 42.059 -0.357 0.000 1.164 49 L HN 0.168 nan 8.230 nan 0.000 0.482 50 K N 0.967 121.296 120.400 -0.118 0.000 2.276 50 K HA 0.083 4.403 4.320 -0.001 0.000 0.198 50 K C 0.656 177.222 176.600 -0.056 0.000 1.052 50 K CA 0.512 56.759 56.287 -0.067 0.000 0.984 50 K CB 0.499 32.977 32.500 -0.037 0.000 0.836 50 K HN 0.787 nan 8.250 nan 0.000 0.490 51 T N -2.534 111.985 114.554 -0.057 0.000 2.907 51 T HA 0.216 4.566 4.350 -0.001 0.000 0.290 51 T C 0.765 175.441 174.700 -0.041 0.000 1.066 51 T CA -0.900 61.175 62.100 -0.041 0.000 1.012 51 T CB 2.295 71.144 68.868 -0.031 0.000 1.184 51 T HN 0.036 nan 8.240 nan 0.000 0.522 52 E N 0.230 120.414 120.200 -0.028 0.000 2.153 52 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 52 E C 2.204 178.787 176.600 -0.028 0.000 0.988 52 E CA 1.149 57.536 56.400 -0.022 0.000 0.811 52 E CB -0.443 29.245 29.700 -0.020 0.000 0.746 52 E HN 0.759 nan 8.360 nan 0.000 0.466 53 A N 1.259 124.062 122.820 -0.028 0.000 1.902 53 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 53 A C 1.886 179.451 177.584 -0.032 0.000 1.181 53 A CA 1.636 53.657 52.037 -0.027 0.000 0.623 53 A CB -0.439 18.548 19.000 -0.022 0.000 0.818 53 A HN 0.323 nan 8.150 nan 0.000 0.443 54 E N -0.684 119.491 120.200 -0.042 0.000 2.107 54 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 54 E C 2.060 178.619 176.600 -0.069 0.000 0.982 54 E CA 1.174 57.542 56.400 -0.053 0.000 0.809 54 E CB -0.275 29.380 29.700 -0.075 0.000 0.756 54 E HN 0.667 nan 8.360 nan 0.000 0.459 55 M N 0.712 120.269 119.600 -0.073 0.000 2.132 55 M HA -0.156 4.324 4.480 -0.001 0.000 0.263 55 M C 2.390 178.651 176.300 -0.064 0.000 1.065 55 M CA 1.341 56.593 55.300 -0.080 0.000 1.122 55 M CB -0.138 32.443 32.600 -0.030 0.000 1.365 55 M HN -0.103 nan 8.290 nan 0.000 0.411 56 K N 0.237 120.612 120.400 -0.042 0.000 2.211 56 K HA -0.047 4.272 4.320 -0.001 0.000 0.203 56 K C 1.611 178.192 176.600 -0.031 0.000 1.050 56 K CA 1.162 57.427 56.287 -0.035 0.000 0.945 56 K CB 0.056 32.538 32.500 -0.030 0.000 0.732 56 K HN 0.295 nan 8.250 nan 0.000 0.451 57 A N 0.111 122.914 122.820 -0.028 0.000 2.238 57 A HA 0.058 4.377 4.320 -0.001 0.000 0.210 57 A C 0.794 178.374 177.584 -0.007 0.000 1.179 57 A CA 0.029 52.057 52.037 -0.015 0.000 0.827 57 A CB 0.127 19.121 19.000 -0.010 0.000 0.856 57 A HN 0.191 nan 8.150 nan 0.000 0.488 58 S N 0.178 115.865 115.700 -0.021 0.000 2.455 58 S HA 0.169 4.639 4.470 -0.001 0.000 0.278 58 S C 0.988 175.594 174.600 0.010 0.000 1.216 58 S CA -0.027 58.173 58.200 0.001 0.000 1.055 58 S CB 0.751 63.930 63.200 -0.036 0.000 0.939 58 S HN 0.479 nan 8.310 nan 0.000 0.494 59 E N 3.865 124.091 120.200 0.044 0.000 2.106 59 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 59 E C 1.104 177.750 176.600 0.077 0.000 0.984 59 E CA 1.705 58.134 56.400 0.047 0.000 0.806 59 E CB -0.030 29.701 29.700 0.050 0.000 0.750 59 E HN 0.755 nan 8.360 nan 0.000 0.458 60 D N -0.139 120.345 120.400 0.140 0.000 2.144 60 D HA -0.140 4.499 4.640 -0.001 0.000 0.199 60 D C 1.859 178.313 176.300 0.257 0.000 0.984 60 D CA 0.696 54.842 54.000 0.244 0.000 0.834 60 D CB -0.136 40.885 40.800 0.369 0.000 0.955 60 D HN 0.216 nan 8.370 nan 0.000 0.465 61 L N 1.367 122.586 121.223 -0.007 0.000 2.093 61 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 61 L C 2.085 178.863 176.870 -0.154 0.000 1.085 61 L CA 1.658 56.245 54.840 -0.421 0.000 0.755 61 L CB -0.432 41.239 42.059 -0.647 0.000 0.904 61 L HN -0.168 nan 8.230 nan 0.000 0.435 62 K N -0.427 119.939 120.400 -0.058 0.000 2.057 62 K HA -0.205 4.115 4.320 -0.001 0.000 0.207 62 K C 2.078 178.687 176.600 0.016 0.000 1.049 62 K CA 1.600 57.878 56.287 -0.016 0.000 0.931 62 K CB -0.019 32.480 32.500 -0.000 0.000 0.714 62 K HN 0.320 nan 8.250 nan 0.000 0.440 63 K N -0.758 119.673 120.400 0.052 0.000 2.057 63 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 63 K C 2.199 178.849 176.600 0.083 0.000 1.049 63 K CA 1.669 57.999 56.287 0.073 0.000 0.931 63 K CB -0.329 32.230 32.500 0.097 0.000 0.714 63 K HN 0.309 nan 8.250 nan 0.000 0.440 64 H N 0.492 119.561 119.070 -0.001 0.000 2.353 64 H HA -0.055 4.501 4.556 -0.001 0.000 0.300 64 H C 2.024 177.290 175.328 -0.104 0.000 1.090 64 H CA 1.936 57.953 56.048 -0.051 0.000 1.327 64 H CB -0.500 29.198 29.762 -0.107 0.000 1.383 64 H HN 0.227 nan 8.280 nan 0.000 0.508 65 G N -0.105 108.568 108.800 -0.212 0.000 2.440 65 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 65 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 65 G C 1.840 176.759 174.900 0.032 0.000 1.154 65 G CA 1.211 46.279 45.100 -0.052 0.000 0.767 65 G HN 0.392 nan 8.290 nan 0.000 0.552 66 V N 0.888 120.812 119.914 0.018 0.000 2.307 66 V HA -0.176 3.944 4.120 -0.001 0.000 0.245 66 V C 3.152 179.271 176.094 0.043 0.000 1.045 66 V CA 2.332 64.657 62.300 0.041 0.000 1.024 66 V CB -0.951 30.894 31.823 0.038 0.000 0.651 66 V HN 0.385 nan 8.190 nan 0.000 0.449 67 T N 0.080 114.643 114.554 0.014 0.000 2.684 67 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 67 T C 1.943 176.667 174.700 0.040 0.000 1.036 67 T CA 1.774 63.893 62.100 0.032 0.000 1.148 67 T CB -0.268 68.624 68.868 0.040 0.000 0.863 67 T HN 0.273 nan 8.240 nan 0.000 0.436 68 V N 1.434 121.340 119.914 -0.013 0.000 2.261 68 V HA -0.093 4.027 4.120 -0.001 0.000 0.246 68 V C 2.507 178.689 176.094 0.146 0.000 1.047 68 V CA 1.470 63.827 62.300 0.095 0.000 1.015 68 V CB -0.635 31.311 31.823 0.206 0.000 0.642 68 V HN 0.441 nan 8.190 nan 0.000 0.446 69 L N -0.361 120.967 121.223 0.176 0.000 2.141 69 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 69 L C 2.566 179.593 176.870 0.262 0.000 1.094 69 L CA 1.684 56.676 54.840 0.252 0.000 0.763 69 L CB -0.918 41.271 42.059 0.215 0.000 0.908 69 L HN 0.390 nan 8.230 nan 0.000 0.437 70 T N -0.086 114.566 114.554 0.163 0.000 2.821 70 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 70 T C 2.029 176.790 174.700 0.101 0.000 1.046 70 T CA 1.229 63.414 62.100 0.141 0.000 1.139 70 T CB -0.103 68.823 68.868 0.096 0.000 0.871 70 T HN 0.435 nan 8.240 nan 0.000 0.454 71 A N 1.247 124.114 122.820 0.078 0.000 1.898 71 A HA 0.034 4.353 4.320 -0.001 0.000 0.216 71 A C 2.216 179.776 177.584 -0.040 0.000 1.181 71 A CA 1.105 53.166 52.037 0.039 0.000 0.620 71 A CB -0.730 18.310 19.000 0.067 0.000 0.819 71 A HN 0.399 nan 8.150 nan 0.000 0.442 72 L N 0.153 121.333 121.223 -0.072 0.000 2.056 72 L HA 0.022 4.361 4.340 -0.001 0.000 0.207 72 L C 2.364 179.008 176.870 -0.377 0.000 1.078 72 L CA 2.247 56.923 54.840 -0.272 0.000 0.749 72 L CB -1.072 40.832 42.059 -0.258 0.000 0.901 72 L HN 0.289 nan 8.230 nan 0.000 0.433 73 G N -1.010 107.668 108.800 -0.203 0.000 2.418 73 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 73 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 73 G C 1.604 176.381 174.900 -0.204 0.000 1.158 73 G CA 0.803 45.725 45.100 -0.296 0.000 0.771 73 G HN 0.629 nan 8.290 nan 0.000 0.545 74 A N 0.657 123.429 122.820 -0.081 0.000 1.933 74 A HA 0.057 4.376 4.320 -0.001 0.000 0.218 74 A C 2.399 179.930 177.584 -0.087 0.000 1.175 74 A CA 1.249 53.254 52.037 -0.053 0.000 0.628 74 A CB -0.316 18.680 19.000 -0.006 0.000 0.814 74 A HN 0.389 nan 8.150 nan 0.000 0.444 75 I N -0.359 120.138 120.570 -0.122 0.000 2.202 75 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 75 I C 2.349 178.400 176.117 -0.111 0.000 1.091 75 I CA 1.128 62.373 61.300 -0.091 0.000 1.368 75 I CB -0.361 37.540 38.000 -0.165 0.000 1.058 75 I HN 0.285 nan 8.210 nan 0.000 0.410 76 L N 0.499 121.579 121.223 -0.238 0.000 2.079 76 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 76 L C 2.355 179.066 176.870 -0.265 0.000 1.081 76 L CA 1.500 56.213 54.840 -0.212 0.000 0.752 76 L CB -0.603 41.208 42.059 -0.413 0.000 0.896 76 L HN 0.202 nan 8.230 nan 0.000 0.433 77 K N -0.288 119.973 120.400 -0.231 0.000 2.442 77 K HA -0.098 4.221 4.320 -0.001 0.000 0.198 77 K C 1.756 178.223 176.600 -0.221 0.000 1.042 77 K CA 0.517 56.692 56.287 -0.187 0.000 0.958 77 K CB 0.082 32.522 32.500 -0.099 0.000 0.766 77 K HN 0.106 nan 8.250 nan 0.000 0.474 78 K N 0.895 121.165 120.400 -0.217 0.000 2.459 78 K HA 0.015 4.334 4.320 -0.001 0.000 0.193 78 K C -0.012 176.379 176.600 -0.349 0.000 1.030 78 K CA 0.355 56.536 56.287 -0.177 0.000 1.026 78 K CB 0.180 32.650 32.500 -0.049 0.000 0.809 78 K HN 0.082 nan 8.250 nan 0.000 0.504 79 K N -0.062 119.867 120.400 -0.785 0.000 3.148 79 K HA -0.256 4.063 4.320 -0.001 0.000 0.267 79 K C 0.643 176.650 176.600 -0.988 0.000 0.996 79 K CA 0.323 55.609 56.287 -1.668 0.000 0.737 79 K CB -1.823 29.904 32.500 -1.288 0.000 1.308 79 K HN 0.515 nan 8.250 nan 0.000 0.470 80 G N -0.136 108.342 108.800 -0.537 0.000 2.234 80 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.235 80 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.235 80 G C -0.087 174.347 174.900 -0.777 0.000 0.997 80 G CA 0.155 44.997 45.100 -0.431 0.000 0.623 80 G HN 0.537 nan 8.290 nan 0.000 0.514 81 H N 1.606 120.460 119.070 -0.361 0.000 2.553 81 H HA 0.262 4.817 4.556 -0.000 0.000 0.222 81 H C 1.151 176.378 175.328 -0.168 0.000 1.779 81 H CA 0.642 56.538 56.048 -0.253 0.000 1.241 81 H CB -0.702 28.961 29.762 -0.166 0.000 1.647 81 H HN 0.833 nan 8.280 nan 0.000 0.523 82 H N -0.737 118.353 119.070 0.033 0.000 2.528 82 H HA 0.156 4.711 4.556 -0.001 0.000 0.282 82 H C 0.371 175.727 175.328 0.047 0.000 1.097 82 H CA -0.227 55.841 56.048 0.034 0.000 1.121 82 H CB 0.568 30.351 29.762 0.035 0.000 1.590 82 H HN 0.156 nan 8.280 nan 0.000 0.553 83 E N 2.500 122.815 120.200 0.191 0.000 2.065 83 E HA -0.209 4.140 4.350 -0.001 0.000 0.201 83 E C 2.492 179.166 176.600 0.124 0.000 1.016 83 E CA 2.047 58.541 56.400 0.157 0.000 0.818 83 E CB -0.322 29.429 29.700 0.085 0.000 0.749 83 E HN 0.606 nan 8.360 nan 0.000 0.453 84 A N 0.721 123.599 122.820 0.097 0.000 1.933 84 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 84 A C 1.991 179.624 177.584 0.082 0.000 1.175 84 A CA 1.817 53.900 52.037 0.075 0.000 0.628 84 A CB -0.496 18.538 19.000 0.056 0.000 0.814 84 A HN 0.151 nan 8.150 nan 0.000 0.444 85 E N 0.000 120.259 120.200 0.098 0.000 2.150 85 E HA -0.026 4.324 4.350 -0.001 0.000 0.193 85 E C 1.854 178.508 176.600 0.090 0.000 0.985 85 E CA 0.680 57.133 56.400 0.088 0.000 0.814 85 E CB -0.264 29.487 29.700 0.085 0.000 0.752 85 E HN 0.626 nan 8.360 nan 0.000 0.466 86 L N 0.437 121.718 121.223 0.097 0.000 2.179 86 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 86 L C 2.054 178.969 176.870 0.076 0.000 1.096 86 L CA 0.832 55.716 54.840 0.073 0.000 0.779 86 L CB -0.267 41.815 42.059 0.039 0.000 0.922 86 L HN 0.098 nan 8.230 nan 0.000 0.443 87 K N 0.444 120.892 120.400 0.081 0.000 2.001 87 K HA -0.177 4.143 4.320 -0.001 0.000 0.214 87 K C -0.355 176.297 176.600 0.086 0.000 1.050 87 K CA 1.767 58.101 56.287 0.077 0.000 0.934 87 K CB -1.255 31.285 32.500 0.066 0.000 0.718 87 K HN 0.315 nan 8.250 nan 0.000 0.443 88 P HA -0.147 nan 4.420 nan 0.000 0.221 88 P C 1.500 178.883 177.300 0.139 0.000 1.150 88 P CA 0.994 64.152 63.100 0.096 0.000 0.800 88 P CB 0.094 31.846 31.700 0.087 0.000 0.787 89 L N 0.328 121.640 121.223 0.148 0.000 2.072 89 L HA 0.023 4.363 4.340 -0.001 0.000 0.205 89 L C 2.567 179.575 176.870 0.231 0.000 1.079 89 L CA 1.863 56.818 54.840 0.192 0.000 0.752 89 L CB -1.491 40.638 42.059 0.116 0.000 0.906 89 L HN -0.100 nan 8.230 nan 0.000 0.436 90 A N -1.112 121.812 122.820 0.174 0.000 1.898 90 A HA -0.269 4.050 4.320 -0.001 0.000 0.216 90 A C 2.305 180.034 177.584 0.242 0.000 1.181 90 A CA 1.747 53.937 52.037 0.255 0.000 0.620 90 A CB -0.674 18.437 19.000 0.185 0.000 0.819 90 A HN 0.632 nan 8.150 nan 0.000 0.442 91 Q N 0.400 120.285 119.800 0.142 0.000 2.050 91 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 91 Q C 2.279 178.278 176.000 -0.003 0.000 0.980 91 Q CA 2.498 58.333 55.803 0.054 0.000 0.840 91 Q CB -0.232 28.527 28.738 0.034 0.000 0.898 91 Q HN 0.768 nan 8.270 nan 0.000 0.424 92 S N -0.775 114.956 115.700 0.051 0.000 2.383 92 S HA -0.182 4.287 4.470 -0.001 0.000 0.227 92 S C 1.500 175.965 174.600 -0.226 0.000 1.026 92 S CA 1.366 59.501 58.200 -0.108 0.000 0.981 92 S CB -0.550 62.652 63.200 0.002 0.000 0.818 92 S HN 0.538 nan 8.310 nan 0.000 0.472 93 H N 1.345 120.432 119.070 0.028 0.000 2.502 93 H HA 0.471 5.026 4.556 -0.001 0.000 0.283 93 H C 2.276 177.481 175.328 -0.204 0.000 1.015 93 H CA 0.919 57.034 56.048 0.112 0.000 1.298 93 H CB -0.291 29.676 29.762 0.343 0.000 1.411 93 H HN 0.595 nan 8.280 nan 0.000 0.556 94 A N -0.576 122.065 122.820 -0.298 0.000 1.956 94 A HA -0.012 4.307 4.320 -0.001 0.000 0.212 94 A C 2.090 179.182 177.584 -0.820 0.000 1.188 94 A CA 1.378 52.859 52.037 -0.927 0.000 0.675 94 A CB -0.195 18.377 19.000 -0.714 0.000 0.845 94 A HN 0.355 nan 8.150 nan 0.000 0.455 95 T N -1.042 113.244 114.554 -0.446 0.000 3.010 95 T HA 0.072 4.422 4.350 -0.001 0.000 0.252 95 T C 1.913 176.415 174.700 -0.330 0.000 1.047 95 T CA 1.272 63.165 62.100 -0.344 0.000 1.140 95 T CB 0.140 68.879 68.868 -0.214 0.000 0.885 95 T HN 0.464 nan 8.240 nan 0.000 0.464 96 K N -0.021 120.142 120.400 -0.396 0.000 2.161 96 K HA 0.021 4.340 4.320 -0.001 0.000 0.205 96 K C 2.114 178.481 176.600 -0.388 0.000 1.035 96 K CA 0.401 56.434 56.287 -0.424 0.000 0.970 96 K CB 0.133 32.288 32.500 -0.574 0.000 0.866 96 K HN 0.253 nan 8.250 nan 0.000 0.461 97 H N 1.064 119.981 119.070 -0.255 0.000 2.482 97 H HA 0.138 4.693 4.556 -0.001 0.000 0.286 97 H C -0.064 175.127 175.328 -0.228 0.000 1.017 97 H CA 0.627 56.518 56.048 -0.261 0.000 1.322 97 H CB 0.123 29.674 29.762 -0.352 0.000 1.426 97 H HN 0.139 nan 8.280 nan 0.000 0.546 98 K N 0.806 121.064 120.400 -0.237 0.000 3.619 98 K HA -0.119 4.201 4.320 -0.001 0.000 0.275 98 K C -0.944 175.608 176.600 -0.080 0.000 0.993 98 K CA 0.078 56.153 56.287 -0.353 0.000 0.787 98 K CB -1.144 31.211 32.500 -0.242 0.000 1.431 98 K HN 0.154 nan 8.250 nan 0.000 0.451 99 I N 2.353 122.955 120.570 0.054 0.000 2.307 99 I HA 0.199 4.368 4.170 -0.001 0.000 0.289 99 I C -1.355 174.966 176.117 0.340 0.000 1.021 99 I CA -2.646 58.796 61.300 0.237 0.000 1.224 99 I CB 0.243 38.506 38.000 0.439 0.000 1.376 99 I HN 0.093 nan 8.210 nan 0.000 0.470 100 P HA 0.134 nan 4.420 nan 0.000 0.272 100 P C 1.100 178.440 177.300 0.067 0.000 1.223 100 P CA -0.356 62.772 63.100 0.046 0.000 0.784 100 P CB 1.562 33.101 31.700 -0.268 0.000 0.923 101 I N 1.344 121.942 120.570 0.048 0.000 2.335 101 I HA -0.218 3.951 4.170 -0.001 0.000 0.251 101 I C 2.340 178.386 176.117 -0.118 0.000 1.129 101 I CA 1.659 62.926 61.300 -0.055 0.000 1.402 101 I CB -1.261 36.671 38.000 -0.113 0.000 1.069 101 I HN 0.576 nan 8.210 nan 0.000 0.424 102 K N 0.322 120.612 120.400 -0.184 0.000 2.103 102 K HA -0.232 4.087 4.320 -0.001 0.000 0.207 102 K C 2.186 178.460 176.600 -0.543 0.000 1.048 102 K CA 1.554 57.620 56.287 -0.369 0.000 0.930 102 K CB -0.115 32.190 32.500 -0.325 0.000 0.716 102 K HN 0.150 nan 8.250 nan 0.000 0.444 103 Y N 0.785 120.852 120.300 -0.388 0.000 2.373 103 Y HA -0.059 4.491 4.550 -0.001 0.000 0.293 103 Y C 1.883 177.749 175.900 -0.057 0.000 1.129 103 Y CA 0.500 58.488 58.100 -0.187 0.000 1.226 103 Y CB -0.266 38.269 38.460 0.124 0.000 1.000 103 Y HN 0.036 nan 8.280 nan 0.000 0.549 104 L N -0.684 120.604 121.223 0.109 0.000 2.217 104 L HA -0.129 4.210 4.340 -0.001 0.000 0.211 104 L C 2.098 178.997 176.870 0.048 0.000 1.107 104 L CA 1.018 55.923 54.840 0.109 0.000 0.783 104 L CB -0.334 41.759 42.059 0.057 0.000 0.919 104 L HN 0.165 nan 8.230 nan 0.000 0.442 105 E N -0.176 119.985 120.200 -0.065 0.000 2.072 105 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 105 E C 2.147 178.791 176.600 0.074 0.000 0.985 105 E CA 1.022 57.396 56.400 -0.043 0.000 0.801 105 E CB -0.013 29.604 29.700 -0.138 0.000 0.750 105 E HN 0.302 nan 8.360 nan 0.000 0.452 106 F N 0.788 120.713 119.950 -0.042 0.000 2.134 106 F HA -0.139 4.387 4.527 -0.001 0.000 0.299 106 F C 2.286 178.043 175.800 -0.071 0.000 1.097 106 F CA 0.601 58.517 58.000 -0.139 0.000 1.264 106 F CB -0.732 38.036 39.000 -0.387 0.000 1.001 106 F HN 0.030 nan 8.300 nan 0.000 0.479 107 I N -0.960 119.677 120.570 0.112 0.000 2.546 107 I HA -0.239 3.931 4.170 -0.001 0.000 0.255 107 I C 2.177 178.285 176.117 -0.015 0.000 1.163 107 I CA 0.814 62.081 61.300 -0.055 0.000 1.457 107 I CB -0.189 37.711 38.000 -0.167 0.000 1.092 107 I HN -0.011 nan 8.210 nan 0.000 0.434 108 S N 0.364 116.099 115.700 0.057 0.000 2.382 108 S HA -0.247 4.223 4.470 -0.001 0.000 0.228 108 S C 1.831 176.485 174.600 0.089 0.000 1.027 108 S CA 1.589 59.833 58.200 0.073 0.000 0.991 108 S CB -0.251 63.005 63.200 0.093 0.000 0.823 108 S HN 0.561 nan 8.310 nan 0.000 0.469 109 E N 1.303 121.570 120.200 0.110 0.000 2.077 109 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 109 E C 2.113 178.775 176.600 0.104 0.000 0.989 109 E CA 1.016 57.492 56.400 0.126 0.000 0.800 109 E CB -0.244 29.554 29.700 0.163 0.000 0.746 109 E HN 0.470 nan 8.360 nan 0.000 0.452 110 A N 1.087 123.934 122.820 0.045 0.000 1.933 110 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 110 A C 2.161 179.756 177.584 0.019 0.000 1.175 110 A CA 1.194 53.222 52.037 -0.015 0.000 0.628 110 A CB -0.548 18.373 19.000 -0.131 0.000 0.814 110 A HN 0.337 nan 8.150 nan 0.000 0.444 111 I N -0.460 120.117 120.570 0.012 0.000 2.179 111 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 111 I C 2.297 178.451 176.117 0.063 0.000 1.088 111 I CA 1.330 62.650 61.300 0.034 0.000 1.357 111 I CB -0.302 37.730 38.000 0.053 0.000 1.051 111 I HN 0.292 nan 8.210 nan 0.000 0.409 112 I N -0.085 120.562 120.570 0.127 0.000 2.286 112 I HA -0.341 3.829 4.170 -0.001 0.000 0.248 112 I C 2.716 178.950 176.117 0.195 0.000 1.115 112 I CA 1.283 62.710 61.300 0.212 0.000 1.392 112 I CB -0.616 37.548 38.000 0.274 0.000 1.065 112 I HN 0.380 nan 8.210 nan 0.000 0.418 113 H N 0.758 119.875 119.070 0.079 0.000 2.357 113 H HA -0.108 4.448 4.556 -0.001 0.000 0.301 113 H C 2.245 177.603 175.328 0.050 0.000 1.082 113 H CA 1.826 57.917 56.048 0.071 0.000 1.342 113 H CB 0.116 29.893 29.762 0.025 0.000 1.389 113 H HN 0.125 nan 8.280 nan 0.000 0.511 114 V N 1.423 121.427 119.914 0.151 0.000 2.358 114 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 114 V C 3.021 179.072 176.094 -0.070 0.000 1.047 114 V CA 1.277 63.606 62.300 0.048 0.000 1.035 114 V CB -0.532 31.312 31.823 0.034 0.000 0.658 114 V HN 0.315 nan 8.190 nan 0.000 0.452 115 L N -0.504 120.625 121.223 -0.156 0.000 2.093 115 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 115 L C 2.623 179.278 176.870 -0.358 0.000 1.085 115 L CA 1.904 56.526 54.840 -0.363 0.000 0.755 115 L CB -0.939 40.530 42.059 -0.983 0.000 0.904 115 L HN 0.487 nan 8.230 nan 0.000 0.435 116 H N -0.047 118.860 119.070 -0.272 0.000 2.387 116 H HA -0.115 4.440 4.556 -0.000 0.000 0.299 116 H C 2.233 177.526 175.328 -0.057 0.000 1.090 116 H CA 1.758 57.852 56.048 0.077 0.000 1.332 116 H CB 0.470 30.324 29.762 0.153 0.000 1.386 116 H HN 0.245 nan 8.280 nan 0.000 0.516 117 S N 0.248 115.858 115.700 -0.150 0.000 2.371 117 S HA -0.011 4.458 4.470 -0.001 0.000 0.224 117 S C 2.154 176.609 174.600 -0.241 0.000 1.029 117 S CA 0.715 58.793 58.200 -0.203 0.000 0.978 117 S CB 0.059 63.163 63.200 -0.161 0.000 0.833 117 S HN 0.461 nan 8.310 nan 0.000 0.466 118 R N 0.070 120.387 120.500 -0.305 0.000 2.210 118 R HA 0.135 4.475 4.340 -0.001 0.000 0.203 118 R C 0.122 175.993 176.300 -0.716 0.000 1.010 118 R CA 0.680 56.471 56.100 -0.515 0.000 1.008 118 R CB 0.141 30.052 30.300 -0.649 0.000 0.923 118 R HN 0.407 nan 8.270 nan 0.000 0.469 119 H N -0.162 118.847 119.070 -0.102 0.000 2.624 119 H HA 0.167 4.722 4.556 -0.001 0.000 0.233 119 H C -1.924 173.401 175.328 -0.005 0.000 1.376 119 H CA -1.700 54.315 56.048 -0.056 0.000 1.137 119 H CB 0.940 30.663 29.762 -0.064 0.000 1.867 119 H HN 0.067 nan 8.280 nan 0.000 0.547 120 P HA -0.142 nan 4.420 nan 0.000 0.216 120 P C 1.726 179.064 177.300 0.063 0.000 1.150 120 P CA 1.377 64.461 63.100 -0.027 0.000 0.843 120 P CB 0.001 31.621 31.700 -0.133 0.000 0.787 121 G N -0.500 108.341 108.800 0.070 0.000 2.471 121 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.219 121 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.219 121 G C 1.376 176.353 174.900 0.128 0.000 1.125 121 G CA 0.317 45.466 45.100 0.081 0.000 0.775 121 G HN 0.277 nan 8.290 nan 0.000 0.548 122 N N -0.783 118.023 118.700 0.177 0.000 2.200 122 N HA 0.157 4.896 4.740 -0.001 0.000 0.224 122 N C -0.896 174.811 175.510 0.329 0.000 1.179 122 N CA -0.265 52.916 53.050 0.219 0.000 0.877 122 N CB 0.822 39.379 38.487 0.116 0.000 1.072 122 N HN 0.197 nan 8.380 nan 0.000 0.519 123 F N 1.110 121.111 119.950 0.085 0.000 2.566 123 F HA 0.452 4.979 4.527 -0.001 0.000 0.347 123 F C 0.826 176.683 175.800 0.094 0.000 1.515 123 F CA -0.965 57.093 58.000 0.096 0.000 1.103 123 F CB 0.137 39.207 39.000 0.116 0.000 1.385 123 F HN -0.172 nan 8.300 nan 0.000 0.560 124 G N 0.490 109.291 108.800 0.001 0.000 2.553 124 G HA2 0.382 4.341 3.960 -0.001 0.000 0.278 124 G HA3 0.382 4.341 3.960 -0.001 0.000 0.278 124 G C 1.083 175.895 174.900 -0.147 0.000 1.349 124 G CA -0.006 45.075 45.100 -0.032 0.000 1.037 124 G HN 0.506 nan 8.290 nan 0.000 0.508 125 A N -0.591 122.173 122.820 -0.093 0.000 1.883 125 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 125 A C 2.014 179.508 177.584 -0.149 0.000 1.186 125 A CA 2.320 54.286 52.037 -0.118 0.000 0.624 125 A CB -0.554 18.407 19.000 -0.065 0.000 0.822 125 A HN 0.547 nan 8.150 nan 0.000 0.444 126 D N -0.031 120.302 120.400 -0.112 0.000 2.117 126 D HA -0.051 4.588 4.640 -0.001 0.000 0.197 126 D C 2.251 178.469 176.300 -0.137 0.000 0.987 126 D CA 1.543 55.482 54.000 -0.103 0.000 0.829 126 D CB -0.482 40.279 40.800 -0.065 0.000 0.961 126 D HN 0.436 nan 8.370 nan 0.000 0.460 127 A N 0.816 123.541 122.820 -0.159 0.000 1.933 127 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 127 A C 2.146 179.508 177.584 -0.371 0.000 1.175 127 A CA 1.697 53.635 52.037 -0.165 0.000 0.628 127 A CB -0.662 18.300 19.000 -0.063 0.000 0.814 127 A HN 0.239 nan 8.150 nan 0.000 0.444 128 Q N -0.636 118.756 119.800 -0.680 0.000 2.119 128 Q HA -0.079 4.261 4.340 -0.001 0.000 0.201 128 Q C 2.003 177.841 176.000 -0.270 0.000 0.972 128 Q CA 1.444 56.783 55.803 -0.774 0.000 0.847 128 Q CB -0.478 27.833 28.738 -0.711 0.000 0.903 128 Q HN 0.575 nan 8.270 nan 0.000 0.433 129 G N 0.190 108.866 108.800 -0.206 0.000 2.422 129 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 129 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 129 G C 1.419 176.251 174.900 -0.115 0.000 1.146 129 G CA 0.773 45.797 45.100 -0.126 0.000 0.769 129 G HN 0.479 nan 8.290 nan 0.000 0.547 130 A N 0.269 123.014 122.820 -0.125 0.000 1.898 130 A HA 0.050 4.369 4.320 -0.001 0.000 0.216 130 A C 2.305 179.821 177.584 -0.113 0.000 1.181 130 A CA 2.168 54.120 52.037 -0.140 0.000 0.620 130 A CB -0.353 18.576 19.000 -0.118 0.000 0.819 130 A HN 0.378 nan 8.150 nan 0.000 0.442 131 M N 0.590 120.182 119.600 -0.013 0.000 2.117 131 M HA -0.119 4.360 4.480 -0.001 0.000 0.262 131 M C 1.685 178.012 176.300 0.045 0.000 1.065 131 M CA 2.166 57.517 55.300 0.085 0.000 1.114 131 M CB -0.833 31.961 32.600 0.323 0.000 1.361 131 M HN 0.511 nan 8.290 nan 0.000 0.408 132 N N 0.005 118.721 118.700 0.025 0.000 2.120 132 N HA -0.208 4.532 4.740 -0.001 0.000 0.188 132 N C 1.720 177.220 175.510 -0.017 0.000 1.024 132 N CA 1.804 54.866 53.050 0.020 0.000 0.852 132 N CB -0.204 38.285 38.487 0.002 0.000 1.003 132 N HN 0.473 nan 8.380 nan 0.000 0.424 133 K N -0.435 119.924 120.400 -0.069 0.000 2.057 133 K HA -0.038 4.281 4.320 -0.001 0.000 0.207 133 K C 1.878 178.410 176.600 -0.114 0.000 1.049 133 K CA 1.232 57.456 56.287 -0.105 0.000 0.931 133 K CB -0.279 32.120 32.500 -0.168 0.000 0.714 133 K HN 0.275 nan 8.250 nan 0.000 0.440 134 A N 0.966 123.689 122.820 -0.161 0.000 1.933 134 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 134 A C 2.040 179.649 177.584 0.042 0.000 1.175 134 A CA 1.235 53.195 52.037 -0.127 0.000 0.628 134 A CB -0.511 18.399 19.000 -0.151 0.000 0.814 134 A HN 0.292 nan 8.150 nan 0.000 0.444 135 L N -0.854 120.394 121.223 0.042 0.000 2.156 135 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 135 L C 2.516 179.472 176.870 0.143 0.000 1.095 135 L CA 1.126 56.033 54.840 0.110 0.000 0.770 135 L CB -0.511 41.599 42.059 0.085 0.000 0.914 135 L HN 0.468 nan 8.230 nan 0.000 0.439 136 E N 0.115 120.354 120.200 0.066 0.000 2.106 136 E HA -0.240 4.109 4.350 -0.001 0.000 0.192 136 E C 2.110 178.731 176.600 0.036 0.000 0.984 136 E CA 0.955 57.376 56.400 0.034 0.000 0.806 136 E CB -0.117 29.584 29.700 0.002 0.000 0.750 136 E HN 0.253 nan 8.360 nan 0.000 0.458 137 L N 0.909 122.172 121.223 0.066 0.000 2.017 137 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 137 L C 2.184 179.133 176.870 0.133 0.000 1.073 137 L CA 1.578 56.480 54.840 0.104 0.000 0.745 137 L CB -0.637 41.517 42.059 0.160 0.000 0.894 137 L HN 0.069 nan 8.230 nan 0.000 0.432 138 F N 0.614 120.561 119.950 -0.004 0.000 2.095 138 F HA -0.230 4.298 4.527 0.000 0.000 0.298 138 F C 2.542 178.268 175.800 -0.124 0.000 1.104 138 F CA 1.902 59.835 58.000 -0.113 0.000 1.232 138 F CB -0.419 38.507 39.000 -0.123 0.000 0.987 138 F HN 0.032 nan 8.300 nan 0.000 0.475 139 R N 0.298 120.646 120.500 -0.255 0.000 2.096 139 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 139 R C 2.373 178.482 176.300 -0.319 0.000 1.127 139 R CA 1.601 57.468 56.100 -0.387 0.000 0.968 139 R CB -0.497 29.710 30.300 -0.154 0.000 0.861 139 R HN 0.341 nan 8.270 nan 0.000 0.440 140 K N 0.844 121.138 120.400 -0.176 0.000 2.057 140 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 140 K C 1.213 177.729 176.600 -0.141 0.000 1.050 140 K CA 1.789 57.999 56.287 -0.128 0.000 0.935 140 K CB 0.104 32.570 32.500 -0.057 0.000 0.715 140 K HN -0.010 nan 8.250 nan 0.000 0.439 141 D N 0.661 120.980 120.400 -0.134 0.000 2.183 141 D HA -0.095 4.545 4.640 -0.001 0.000 0.203 141 D C 1.845 178.024 176.300 -0.202 0.000 0.969 141 D CA 0.664 54.608 54.000 -0.093 0.000 0.842 141 D CB 0.071 40.902 40.800 0.051 0.000 0.957 141 D HN 0.193 nan 8.370 nan 0.000 0.484 142 I N 1.045 121.368 120.570 -0.412 0.000 2.315 142 I HA -0.136 4.034 4.170 -0.001 0.000 0.248 142 I C 2.348 178.148 176.117 -0.528 0.000 1.117 142 I CA 0.536 61.520 61.300 -0.527 0.000 1.404 142 I CB -1.011 36.474 38.000 -0.858 0.000 1.071 142 I HN -0.121 nan 8.210 nan 0.000 0.419 143 A N 0.936 123.486 122.820 -0.451 0.000 1.902 143 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 143 A C 2.571 180.089 177.584 -0.111 0.000 1.181 143 A CA 1.878 53.729 52.037 -0.310 0.000 0.623 143 A CB -0.671 18.198 19.000 -0.218 0.000 0.818 143 A HN 0.402 nan 8.150 nan 0.000 0.443 144 A N -0.595 122.168 122.820 -0.094 0.000 1.902 144 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 144 A C 2.075 179.671 177.584 0.020 0.000 1.181 144 A CA 2.184 54.206 52.037 -0.026 0.000 0.623 144 A CB -0.352 18.633 19.000 -0.024 0.000 0.818 144 A HN 0.377 nan 8.150 nan 0.000 0.443 145 K N -1.237 119.173 120.400 0.017 0.000 2.057 145 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 145 K C 1.725 178.446 176.600 0.202 0.000 1.050 145 K CA 1.122 57.460 56.287 0.085 0.000 0.935 145 K CB -0.560 31.982 32.500 0.069 0.000 0.715 145 K HN 0.504 nan 8.250 nan 0.000 0.439 146 Y N 1.294 121.608 120.300 0.024 0.000 2.114 146 Y HA -0.245 4.304 4.550 -0.002 0.000 0.282 146 Y C 2.209 178.143 175.900 0.057 0.000 1.165 146 Y CA 1.342 59.491 58.100 0.083 0.000 1.148 146 Y CB -0.568 37.940 38.460 0.080 0.000 0.972 146 Y HN 0.094 nan 8.280 nan 0.000 0.504 147 K N 0.450 120.959 120.400 0.180 0.000 2.032 147 K HA -0.223 4.097 4.320 -0.001 0.000 0.209 147 K C 1.891 178.531 176.600 0.067 0.000 1.048 147 K CA 1.961 58.298 56.287 0.083 0.000 0.927 147 K CB -0.167 32.358 32.500 0.042 0.000 0.712 147 K HN 0.359 nan 8.250 nan 0.000 0.441 148 E N 0.360 120.602 120.200 0.070 0.000 2.153 148 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 148 E C 1.800 178.432 176.600 0.053 0.000 0.988 148 E CA 1.056 57.487 56.400 0.052 0.000 0.811 148 E CB 0.000 29.730 29.700 0.050 0.000 0.746 148 E HN 0.337 nan 8.360 nan 0.000 0.466 149 L N -0.771 120.496 121.223 0.074 0.000 2.554 149 L HA 0.132 4.472 4.340 -0.001 0.000 0.226 149 L C 1.329 178.224 176.870 0.041 0.000 1.137 149 L CA 0.390 55.262 54.840 0.053 0.000 0.863 149 L CB 0.145 42.240 42.059 0.060 0.000 0.985 149 L HN 0.301 nan 8.230 nan 0.000 0.451 150 G N -0.706 108.126 108.800 0.055 0.000 2.131 150 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.223 150 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.223 150 G C -0.237 174.712 174.900 0.083 0.000 0.990 150 G CA -0.333 44.794 45.100 0.046 0.000 0.671 150 G HN 0.237 nan 8.290 nan 0.000 0.521 151 Y N 0.760 121.009 120.300 -0.086 0.000 2.341 151 Y HA 0.602 5.153 4.550 0.002 0.000 0.338 151 Y C 1.173 177.029 175.900 -0.074 0.000 0.965 151 Y CA -0.407 57.605 58.100 -0.147 0.000 1.108 151 Y CB 1.608 39.862 38.460 -0.343 0.000 1.180 151 Y HN 0.144 nan 8.280 nan 0.000 0.458 152 Q N 4.490 124.012 119.800 -0.463 0.000 2.079 152 Q HA 0.203 4.543 4.340 -0.001 0.000 0.200 152 Q C 0.815 176.514 176.000 -0.502 0.000 0.974 152 Q CA 1.353 56.925 55.803 -0.385 0.000 0.840 152 Q CB -0.194 28.374 28.738 -0.283 0.000 0.898 152 Q HN 1.146 nan 8.270 nan 0.000 0.430 153 G N 0.000 108.111 108.800 -1.148 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.742 45.100 -0.597 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925