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 1a6g_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GNFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE Y 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 0.000 176.056 176.094 -0.063 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 L N 3.815 124.959 121.223 -0.132 0.000 2.426 2 L HA 0.527 4.872 4.340 0.008 0.000 0.271 2 L C 1.064 177.839 176.870 -0.159 0.000 1.169 2 L CA 0.843 55.466 54.840 -0.362 0.000 0.836 2 L CB 1.438 42.809 42.059 -1.147 0.000 1.112 2 L HN 0.936 nan 8.230 nan 0.000 0.465 3 S N 0.893 116.505 115.700 -0.147 0.000 2.608 3 S HA 0.113 4.587 4.470 0.008 0.000 0.261 3 S C 1.010 175.657 174.600 0.077 0.000 1.314 3 S CA -0.193 57.999 58.200 -0.013 0.000 0.992 3 S CB 0.829 64.013 63.200 -0.026 0.000 0.935 3 S HN 0.642 nan 8.310 nan 0.000 0.564 4 E N 1.532 121.821 120.200 0.148 0.000 2.110 4 E HA -0.031 4.324 4.350 0.008 0.000 0.193 4 E C 2.007 178.696 176.600 0.147 0.000 0.988 4 E CA 1.948 58.473 56.400 0.207 0.000 0.804 4 E CB -1.196 28.584 29.700 0.133 0.000 0.745 4 E HN 0.837 nan 8.360 nan 0.000 0.458 5 G N 0.216 109.055 108.800 0.065 0.000 2.418 5 G HA2 -0.289 3.676 3.960 0.008 0.000 0.217 5 G HA3 -0.289 3.676 3.960 0.008 0.000 0.217 5 G C 1.470 176.379 174.900 0.014 0.000 1.158 5 G CA 0.856 45.977 45.100 0.034 0.000 0.771 5 G HN 0.384 nan 8.290 nan 0.000 0.545 6 E N -0.364 119.806 120.200 -0.049 0.000 2.051 6 E HA -0.133 4.222 4.350 0.008 0.000 0.192 6 E C 2.209 178.752 176.600 -0.095 0.000 0.991 6 E CA 0.838 57.155 56.400 -0.138 0.000 0.799 6 E CB -0.224 29.309 29.700 -0.279 0.000 0.748 6 E HN 0.713 nan 8.360 nan 0.000 0.449 7 W N 1.439 122.752 121.300 0.022 0.000 2.342 7 W HA -0.198 4.470 4.660 0.014 0.000 0.297 7 W C 2.585 179.134 176.519 0.049 0.000 1.213 7 W CA 0.842 58.206 57.345 0.031 0.000 1.251 7 W CB -0.067 29.407 29.460 0.023 0.000 1.136 7 W HN 0.177 nan 8.180 nan 0.000 0.526 8 Q N 0.528 120.485 119.800 0.261 0.000 2.084 8 Q HA -0.222 4.122 4.340 0.008 0.000 0.202 8 Q C 2.117 178.224 176.000 0.179 0.000 0.978 8 Q CA 1.753 57.667 55.803 0.185 0.000 0.844 8 Q CB -0.433 28.372 28.738 0.112 0.000 0.898 8 Q HN 0.358 nan 8.270 nan 0.000 0.426 9 L N -0.529 120.771 121.223 0.128 0.000 2.046 9 L HA -0.197 4.148 4.340 0.008 0.000 0.208 9 L C 2.374 179.372 176.870 0.214 0.000 1.077 9 L CA 0.780 55.698 54.840 0.129 0.000 0.747 9 L CB -0.444 41.643 42.059 0.047 0.000 0.896 9 L HN 0.142 nan 8.230 nan 0.000 0.432 10 V N 0.143 120.182 119.914 0.207 0.000 2.261 10 V HA -0.289 3.835 4.120 0.008 0.000 0.246 10 V C 2.297 178.577 176.094 0.310 0.000 1.047 10 V CA 1.774 64.231 62.300 0.261 0.000 1.015 10 V CB -0.358 31.614 31.823 0.249 0.000 0.642 10 V HN 0.357 nan 8.190 nan 0.000 0.446 11 L N -0.925 120.477 121.223 0.300 0.000 2.313 11 L HA -0.107 4.237 4.340 0.008 0.000 0.214 11 L C 2.472 179.487 176.870 0.241 0.000 1.119 11 L CA 1.220 56.223 54.840 0.272 0.000 0.809 11 L CB -0.699 41.486 42.059 0.210 0.000 0.933 11 L HN 0.451 nan 8.230 nan 0.000 0.449 12 H N -0.385 118.770 119.070 0.142 0.000 2.326 12 H HA -0.158 4.402 4.556 0.007 0.000 0.301 12 H C 2.163 177.523 175.328 0.054 0.000 1.081 12 H CA 1.923 58.024 56.048 0.087 0.000 1.334 12 H CB 0.050 29.859 29.762 0.078 0.000 1.385 12 H HN 0.024 nan 8.280 nan 0.000 0.504 13 V N 0.301 120.290 119.914 0.125 0.000 2.453 13 V HA -0.174 3.951 4.120 0.008 0.000 0.247 13 V C 2.123 178.129 176.094 -0.146 0.000 1.048 13 V CA 1.731 64.013 62.300 -0.029 0.000 1.049 13 V CB -0.546 31.367 31.823 0.150 0.000 0.672 13 V HN 0.697 nan 8.190 nan 0.000 0.457 14 W N 0.492 121.717 121.300 -0.124 0.000 2.374 14 W HA -0.182 4.481 4.660 0.006 0.000 0.288 14 W C 2.275 178.672 176.519 -0.203 0.000 1.218 14 W CA 1.722 58.974 57.345 -0.156 0.000 1.245 14 W CB -0.272 29.152 29.460 -0.060 0.000 1.126 14 W HN 0.415 nan 8.180 nan 0.000 0.545 15 A N 0.768 123.521 122.820 -0.112 0.000 1.972 15 A HA -0.210 4.115 4.320 0.008 0.000 0.219 15 A C 1.966 179.352 177.584 -0.331 0.000 1.169 15 A CA 1.517 53.445 52.037 -0.182 0.000 0.635 15 A CB -0.547 18.377 19.000 -0.126 0.000 0.810 15 A HN 0.092 nan 8.150 nan 0.000 0.446 16 K N -0.188 119.936 120.400 -0.460 0.000 2.097 16 K HA -0.030 4.294 4.320 0.008 0.000 0.205 16 K C 1.954 178.180 176.600 -0.623 0.000 1.050 16 K CA 1.227 57.188 56.287 -0.544 0.000 0.938 16 K CB -1.023 30.979 32.500 -0.831 0.000 0.718 16 K HN 0.353 nan 8.250 nan 0.000 0.442 17 V N 2.094 121.472 119.914 -0.893 0.000 2.332 17 V HA -0.212 3.912 4.120 0.008 0.000 0.248 17 V C 2.031 177.605 176.094 -0.865 0.000 1.055 17 V CA 1.715 63.271 62.300 -1.241 0.000 1.038 17 V CB -0.464 30.321 31.823 -1.730 0.000 0.651 17 V HN 0.381 nan 8.190 nan 0.000 0.450 18 E N -0.001 119.790 120.200 -0.681 0.000 2.409 18 E HA -0.097 4.257 4.350 0.008 0.000 0.198 18 E C 2.098 178.570 176.600 -0.214 0.000 1.024 18 E CA 0.822 56.999 56.400 -0.371 0.000 0.861 18 E CB -0.184 29.372 29.700 -0.240 0.000 0.788 18 E HN 0.625 nan 8.360 nan 0.000 0.521 19 A N 1.209 123.909 122.820 -0.200 0.000 2.168 19 A HA -0.103 4.221 4.320 0.008 0.000 0.215 19 A C 0.930 178.489 177.584 -0.041 0.000 1.152 19 A CA 0.868 52.850 52.037 -0.092 0.000 0.716 19 A CB 0.327 19.288 19.000 -0.065 0.000 0.794 19 A HN 0.080 nan 8.150 nan 0.000 0.465 20 D N -1.404 118.981 120.400 -0.025 0.000 3.118 20 D HA 0.246 4.890 4.640 0.008 0.000 0.286 20 D C 0.729 177.091 176.300 0.103 0.000 1.255 20 D CA -0.183 53.857 54.000 0.066 0.000 0.748 20 D CB 0.013 40.889 40.800 0.126 0.000 1.332 20 D HN -0.124 nan 8.370 nan 0.000 0.575 21 V N 1.127 121.024 119.914 -0.028 0.000 2.255 21 V HA -0.228 3.896 4.120 0.008 0.000 0.247 21 V C 2.615 178.725 176.094 0.027 0.000 1.051 21 V CA 2.407 64.673 62.300 -0.056 0.000 1.018 21 V CB -0.721 31.071 31.823 -0.051 0.000 0.641 21 V HN 0.533 nan 8.190 nan 0.000 0.445 22 A N 0.303 123.139 122.820 0.027 0.000 1.930 22 A HA -0.051 4.273 4.320 0.008 0.000 0.217 22 A C 2.398 179.989 177.584 0.012 0.000 1.175 22 A CA 1.846 53.895 52.037 0.021 0.000 0.627 22 A CB -1.148 17.860 19.000 0.014 0.000 0.815 22 A HN 0.547 nan 8.150 nan 0.000 0.443 23 G N -1.206 107.602 108.800 0.012 0.000 2.402 23 G HA2 -0.202 3.763 3.960 0.008 0.000 0.216 23 G HA3 -0.202 3.763 3.960 0.008 0.000 0.216 23 G C 1.362 176.206 174.900 -0.092 0.000 1.162 23 G CA 1.245 46.312 45.100 -0.055 0.000 0.777 23 G HN 0.677 nan 8.290 nan 0.000 0.539 24 H N 0.170 119.185 119.070 -0.090 0.000 2.353 24 H HA 0.036 4.596 4.556 0.007 0.000 0.300 24 H C 2.819 178.096 175.328 -0.084 0.000 1.090 24 H CA 1.336 57.324 56.048 -0.100 0.000 1.327 24 H CB -0.337 29.340 29.762 -0.142 0.000 1.383 24 H HN 0.350 nan 8.280 nan 0.000 0.508 25 G N 0.044 108.878 108.800 0.058 0.000 2.422 25 G HA2 -0.313 3.651 3.960 0.008 0.000 0.218 25 G HA3 -0.313 3.651 3.960 0.008 0.000 0.218 25 G C 1.569 176.431 174.900 -0.063 0.000 1.146 25 G CA 0.803 45.909 45.100 0.010 0.000 0.769 25 G HN 0.465 nan 8.290 nan 0.000 0.547 26 Q N 0.352 120.108 119.800 -0.074 0.000 2.050 26 Q HA -0.157 4.187 4.340 0.008 0.000 0.202 26 Q C 1.905 177.818 176.000 -0.145 0.000 0.980 26 Q CA 1.866 57.596 55.803 -0.123 0.000 0.840 26 Q CB -0.256 28.424 28.738 -0.096 0.000 0.898 26 Q HN 0.331 nan 8.270 nan 0.000 0.424 27 D N 0.606 120.935 120.400 -0.119 0.000 2.117 27 D HA -0.123 4.521 4.640 0.008 0.000 0.197 27 D C 1.980 178.209 176.300 -0.118 0.000 0.987 27 D CA 1.155 55.084 54.000 -0.117 0.000 0.829 27 D CB -0.186 40.543 40.800 -0.118 0.000 0.961 27 D HN 0.375 nan 8.370 nan 0.000 0.460 28 I N 0.294 120.806 120.570 -0.098 0.000 2.202 28 I HA -0.196 3.979 4.170 0.008 0.000 0.242 28 I C 2.337 178.326 176.117 -0.214 0.000 1.091 28 I CA 0.623 61.869 61.300 -0.089 0.000 1.368 28 I CB -0.077 37.913 38.000 -0.017 0.000 1.058 28 I HN -0.037 nan 8.210 nan 0.000 0.410 29 L N 0.289 121.313 121.223 -0.332 0.000 2.093 29 L HA -0.203 4.141 4.340 0.008 0.000 0.208 29 L C 2.502 178.843 176.870 -0.880 0.000 1.085 29 L CA 1.387 55.796 54.840 -0.719 0.000 0.755 29 L CB -0.448 41.139 42.059 -0.786 0.000 0.904 29 L HN 0.222 nan 8.230 nan 0.000 0.435 30 I N -0.417 119.876 120.570 -0.461 0.000 2.226 30 I HA -0.314 3.860 4.170 0.008 0.000 0.245 30 I C 2.850 178.852 176.117 -0.192 0.000 1.100 30 I CA 1.244 62.388 61.300 -0.260 0.000 1.374 30 I CB -0.332 37.577 38.000 -0.153 0.000 1.057 30 I HN 0.241 nan 8.210 nan 0.000 0.413 31 R N 0.946 121.333 120.500 -0.189 0.000 2.081 31 R HA -0.215 4.130 4.340 0.008 0.000 0.235 31 R C 2.382 178.611 176.300 -0.118 0.000 1.131 31 R CA 1.472 57.483 56.100 -0.148 0.000 0.960 31 R CB -0.281 29.938 30.300 -0.134 0.000 0.856 31 R HN 0.219 nan 8.270 nan 0.000 0.436 32 L N 0.303 121.439 121.223 -0.144 0.000 1.989 32 L HA -0.172 4.172 4.340 0.008 0.000 0.211 32 L C 1.855 178.774 176.870 0.083 0.000 1.071 32 L CA 1.843 56.665 54.840 -0.030 0.000 0.749 32 L CB -0.612 41.373 42.059 -0.124 0.000 0.890 32 L HN 0.111 nan 8.230 nan 0.000 0.431 33 F N 0.228 120.151 119.950 -0.045 0.000 2.186 33 F HA -0.125 4.407 4.527 0.007 0.000 0.299 33 F C 2.415 178.159 175.800 -0.093 0.000 1.090 33 F CA 1.189 59.150 58.000 -0.065 0.000 1.307 33 F CB -1.076 37.853 39.000 -0.118 0.000 1.019 33 F HN 0.145 nan 8.300 nan 0.000 0.489 34 K N -0.390 120.046 120.400 0.060 0.000 2.062 34 K HA -0.059 4.266 4.320 0.008 0.000 0.205 34 K C 2.205 178.723 176.600 -0.138 0.000 1.051 34 K CA 1.481 57.742 56.287 -0.044 0.000 0.941 34 K CB -0.346 32.112 32.500 -0.070 0.000 0.719 34 K HN 0.035 nan 8.250 nan 0.000 0.440 35 S N -0.219 115.354 115.700 -0.211 0.000 2.436 35 S HA -0.025 4.450 4.470 0.008 0.000 0.228 35 S C 0.287 174.393 174.600 -0.823 0.000 1.014 35 S CA 0.632 58.542 58.200 -0.484 0.000 0.950 35 S CB 0.025 62.928 63.200 -0.495 0.000 0.784 35 S HN 0.305 nan 8.310 nan 0.000 0.504 36 H N -0.448 118.499 119.070 -0.205 0.000 2.538 36 H HA 0.236 4.795 4.556 0.006 0.000 0.239 36 H C -2.497 172.757 175.328 -0.123 0.000 1.401 36 H CA -1.506 54.367 56.048 -0.292 0.000 1.499 36 H CB 0.955 30.372 29.762 -0.575 0.000 1.624 36 H HN 0.126 nan 8.280 nan 0.000 0.524 37 P HA -0.177 nan 4.420 nan 0.000 0.222 37 P C 1.772 179.088 177.300 0.026 0.000 1.147 37 P CA 0.983 64.087 63.100 0.007 0.000 0.790 37 P CB 0.414 32.101 31.700 -0.023 0.000 0.780 38 E N 0.101 120.316 120.200 0.025 0.000 2.267 38 E HA -0.193 4.162 4.350 0.008 0.000 0.197 38 E C 1.424 178.063 176.600 0.065 0.000 0.998 38 E CA 2.071 58.508 56.400 0.061 0.000 0.830 38 E CB -1.639 28.121 29.700 0.100 0.000 0.751 38 E HN 0.329 nan 8.360 nan 0.000 0.491 39 T N -0.236 114.326 114.554 0.014 0.000 2.821 39 T HA -0.122 4.233 4.350 0.008 0.000 0.267 39 T C 2.020 176.969 174.700 0.415 0.000 1.046 39 T CA 1.047 63.263 62.100 0.192 0.000 1.139 39 T CB -0.447 68.592 68.868 0.284 0.000 0.871 39 T HN 0.148 nan 8.240 nan 0.000 0.454 40 L N 1.548 122.865 121.223 0.157 0.000 2.083 40 L HA 0.098 4.443 4.340 0.008 0.000 0.209 40 L C 2.436 179.341 176.870 0.059 0.000 1.083 40 L CA 1.847 56.544 54.840 -0.239 0.000 0.752 40 L CB -0.967 40.786 42.059 -0.511 0.000 0.899 40 L HN 0.199 nan 8.230 nan 0.000 0.433 41 E N -0.406 119.850 120.200 0.094 0.000 2.268 41 E HA -0.162 4.193 4.350 0.008 0.000 0.195 41 E C 1.825 178.499 176.600 0.124 0.000 0.995 41 E CA 0.759 57.216 56.400 0.095 0.000 0.836 41 E CB -0.067 29.686 29.700 0.089 0.000 0.763 41 E HN 0.305 nan 8.360 nan 0.000 0.491 42 K N -0.358 120.142 120.400 0.167 0.000 2.439 42 K HA -0.029 4.295 4.320 0.008 0.000 0.197 42 K C -0.276 176.235 176.600 -0.148 0.000 1.041 42 K CA 0.301 56.598 56.287 0.016 0.000 0.970 42 K CB -0.040 32.453 32.500 -0.012 0.000 0.773 42 K HN 0.133 nan 8.250 nan 0.000 0.479 43 F N 1.546 121.508 119.950 0.021 0.000 2.293 43 F HA 0.151 4.682 4.527 0.006 0.000 0.370 43 F C 1.048 176.781 175.800 -0.112 0.000 1.090 43 F CA -0.833 57.136 58.000 -0.052 0.000 1.133 43 F CB 0.997 40.020 39.000 0.037 0.000 1.360 43 F HN -0.168 nan 8.300 nan 0.000 0.489 44 D N 1.622 122.034 120.400 0.019 0.000 2.158 44 D HA -0.209 4.436 4.640 0.008 0.000 0.197 44 D C 2.256 178.536 176.300 -0.034 0.000 0.995 44 D CA 1.368 55.367 54.000 -0.002 0.000 0.846 44 D CB -0.016 40.776 40.800 -0.013 0.000 0.941 44 D HN 0.549 nan 8.370 nan 0.000 0.456 45 R N -0.460 119.934 120.500 -0.177 0.000 2.189 45 R HA -0.027 4.317 4.340 0.008 0.000 0.218 45 R C 1.244 177.449 176.300 -0.158 0.000 1.074 45 R CA 0.888 56.827 56.100 -0.268 0.000 0.991 45 R CB -0.372 29.569 30.300 -0.599 0.000 0.883 45 R HN 0.146 nan 8.270 nan 0.000 0.457 46 F N 1.778 121.730 119.950 0.004 0.000 2.720 46 F HA 0.258 4.789 4.527 0.008 0.000 0.301 46 F C 1.554 177.162 175.800 -0.320 0.000 1.103 46 F CA -0.383 57.478 58.000 -0.233 0.000 1.291 46 F CB 0.313 39.065 39.000 -0.413 0.000 1.086 46 F HN 0.002 nan 8.300 nan 0.000 0.592 47 K N 0.719 121.118 120.400 -0.002 0.000 2.555 47 K HA -0.107 4.217 4.320 0.008 0.000 0.193 47 K C 1.529 178.110 176.600 -0.032 0.000 1.032 47 K CA 1.233 57.488 56.287 -0.052 0.000 1.004 47 K CB -0.831 31.674 32.500 0.008 0.000 0.804 47 K HN 0.407 nan 8.250 nan 0.000 0.496 48 H N 0.948 120.017 119.070 -0.001 0.000 2.546 48 H HA 0.075 4.635 4.556 0.008 0.000 0.277 48 H C 0.232 175.558 175.328 -0.002 0.000 1.004 48 H CA -0.053 55.996 56.048 0.001 0.000 1.231 48 H CB -0.380 29.388 29.762 0.010 0.000 1.382 48 H HN 0.135 nan 8.280 nan 0.000 0.580 49 L N 2.169 123.101 121.223 -0.484 0.000 2.361 49 L HA 0.089 4.433 4.340 0.008 0.000 0.278 49 L C 0.743 177.519 176.870 -0.156 0.000 1.113 49 L CA -0.188 54.461 54.840 -0.318 0.000 0.849 49 L CB 0.853 42.689 42.059 -0.372 0.000 1.155 49 L HN 0.003 nan 8.230 nan 0.000 0.452 50 K N 0.803 121.155 120.400 -0.080 0.000 2.391 50 K HA 0.177 4.502 4.320 0.008 0.000 0.197 50 K C 0.535 177.110 176.600 -0.042 0.000 1.087 50 K CA 0.263 56.520 56.287 -0.050 0.000 1.012 50 K CB 0.810 33.298 32.500 -0.020 0.000 0.925 50 K HN 0.724 nan 8.250 nan 0.000 0.547 51 T N -2.909 111.621 114.554 -0.041 0.000 2.906 51 T HA 0.323 4.677 4.350 0.008 0.000 0.295 51 T C 0.966 175.644 174.700 -0.037 0.000 1.075 51 T CA -0.741 61.339 62.100 -0.033 0.000 1.005 51 T CB 2.656 71.510 68.868 -0.023 0.000 1.136 51 T HN 0.020 nan 8.240 nan 0.000 0.498 52 E N 0.845 121.025 120.200 -0.035 0.000 2.077 52 E HA -0.125 4.230 4.350 0.008 0.000 0.193 52 E C 2.222 178.800 176.600 -0.037 0.000 0.989 52 E CA 1.409 57.786 56.400 -0.037 0.000 0.800 52 E CB -0.494 29.181 29.700 -0.041 0.000 0.746 52 E HN 0.791 nan 8.360 nan 0.000 0.452 53 A N 0.945 123.747 122.820 -0.030 0.000 1.933 53 A HA -0.231 4.093 4.320 0.008 0.000 0.218 53 A C 1.917 179.488 177.584 -0.021 0.000 1.175 53 A CA 1.699 53.721 52.037 -0.025 0.000 0.628 53 A CB -0.494 18.495 19.000 -0.018 0.000 0.814 53 A HN 0.339 nan 8.150 nan 0.000 0.444 54 E N -0.642 119.546 120.200 -0.020 0.000 2.077 54 E HA -0.174 4.180 4.350 0.008 0.000 0.193 54 E C 2.091 178.672 176.600 -0.032 0.000 0.989 54 E CA 1.447 57.840 56.400 -0.013 0.000 0.800 54 E CB -0.277 29.415 29.700 -0.013 0.000 0.746 54 E HN 0.677 nan 8.360 nan 0.000 0.452 55 M N 0.669 120.236 119.600 -0.055 0.000 2.080 55 M HA -0.187 4.298 4.480 0.008 0.000 0.260 55 M C 2.099 178.357 176.300 -0.070 0.000 1.068 55 M CA 1.476 56.731 55.300 -0.075 0.000 1.109 55 M CB -0.201 32.367 32.600 -0.054 0.000 1.342 55 M HN -0.066 nan 8.290 nan 0.000 0.405 56 K N 0.202 120.569 120.400 -0.055 0.000 2.209 56 K HA -0.044 4.281 4.320 0.008 0.000 0.204 56 K C 1.847 178.427 176.600 -0.033 0.000 1.048 56 K CA 1.357 57.613 56.287 -0.051 0.000 0.940 56 K CB -0.190 32.282 32.500 -0.047 0.000 0.729 56 K HN 0.319 nan 8.250 nan 0.000 0.451 57 A N 1.076 123.886 122.820 -0.017 0.000 2.218 57 A HA 0.004 4.329 4.320 0.008 0.000 0.209 57 A C 1.054 178.651 177.584 0.021 0.000 1.168 57 A CA 0.066 52.105 52.037 0.003 0.000 0.804 57 A CB 0.147 19.154 19.000 0.012 0.000 0.834 57 A HN 0.118 nan 8.150 nan 0.000 0.482 58 S N 0.040 115.750 115.700 0.017 0.000 2.416 58 S HA 0.249 4.724 4.470 0.008 0.000 0.287 58 S C 0.897 175.531 174.600 0.057 0.000 1.139 58 S CA -0.244 57.990 58.200 0.058 0.000 1.058 58 S CB 0.801 64.034 63.200 0.055 0.000 0.967 58 S HN 0.427 nan 8.310 nan 0.000 0.495 59 E N 3.931 124.180 120.200 0.081 0.000 2.150 59 E HA -0.111 4.243 4.350 0.008 0.000 0.193 59 E C 1.271 177.952 176.600 0.135 0.000 0.985 59 E CA 1.594 58.044 56.400 0.082 0.000 0.814 59 E CB -0.139 29.605 29.700 0.073 0.000 0.752 59 E HN 0.821 nan 8.360 nan 0.000 0.466 60 D N -0.516 120.007 120.400 0.205 0.000 2.144 60 D HA -0.150 4.495 4.640 0.008 0.000 0.199 60 D C 1.973 178.538 176.300 0.443 0.000 0.984 60 D CA 1.002 55.211 54.000 0.348 0.000 0.834 60 D CB -0.140 40.897 40.800 0.395 0.000 0.955 60 D HN 0.295 nan 8.370 nan 0.000 0.465 61 L N 0.243 121.574 121.223 0.179 0.000 2.046 61 L HA -0.151 4.193 4.340 0.008 0.000 0.208 61 L C 2.273 179.100 176.870 -0.071 0.000 1.077 61 L CA 1.478 56.139 54.840 -0.299 0.000 0.747 61 L CB -0.273 41.476 42.059 -0.516 0.000 0.896 61 L HN -0.050 nan 8.230 nan 0.000 0.432 62 K N 0.017 120.417 120.400 0.000 0.000 2.057 62 K HA -0.282 4.042 4.320 0.008 0.000 0.207 62 K C 2.283 178.926 176.600 0.073 0.000 1.049 62 K CA 1.833 58.129 56.287 0.015 0.000 0.931 62 K CB -0.087 32.422 32.500 0.014 0.000 0.714 62 K HN 0.218 nan 8.250 nan 0.000 0.440 63 K N -0.507 119.972 120.400 0.131 0.000 2.057 63 K HA -0.198 4.126 4.320 0.008 0.000 0.207 63 K C 1.930 178.612 176.600 0.137 0.000 1.049 63 K CA 1.859 58.221 56.287 0.125 0.000 0.931 63 K CB -0.095 32.487 32.500 0.137 0.000 0.714 63 K HN 0.275 nan 8.250 nan 0.000 0.440 64 H N -1.103 118.062 119.070 0.158 0.000 2.423 64 H HA 0.013 4.574 4.556 0.007 0.000 0.297 64 H C 1.875 177.272 175.328 0.116 0.000 1.075 64 H CA 1.476 57.643 56.048 0.199 0.000 1.342 64 H CB -0.280 29.705 29.762 0.372 0.000 1.395 64 H HN 0.407 nan 8.280 nan 0.000 0.530 65 G N -0.159 108.732 108.800 0.152 0.000 2.422 65 G HA2 -0.225 3.739 3.960 0.008 0.000 0.218 65 G HA3 -0.225 3.739 3.960 0.008 0.000 0.218 65 G C 1.788 176.736 174.900 0.080 0.000 1.146 65 G CA 1.160 46.302 45.100 0.070 0.000 0.769 65 G HN 0.300 nan 8.290 nan 0.000 0.547 66 V N 0.912 120.870 119.914 0.072 0.000 2.343 66 V HA -0.186 3.938 4.120 0.008 0.000 0.247 66 V C 3.142 179.278 176.094 0.071 0.000 1.051 66 V CA 2.333 64.669 62.300 0.061 0.000 1.036 66 V CB -0.956 30.894 31.823 0.045 0.000 0.654 66 V HN 0.381 nan 8.190 nan 0.000 0.451 67 T N 0.119 114.713 114.554 0.067 0.000 2.684 67 T HA -0.189 4.165 4.350 0.008 0.000 0.267 67 T C 1.947 176.707 174.700 0.101 0.000 1.036 67 T CA 1.820 63.959 62.100 0.064 0.000 1.148 67 T CB -0.280 68.601 68.868 0.021 0.000 0.863 67 T HN 0.282 nan 8.240 nan 0.000 0.436 68 V N 1.421 121.414 119.914 0.132 0.000 2.261 68 V HA -0.105 4.020 4.120 0.008 0.000 0.246 68 V C 2.488 178.646 176.094 0.108 0.000 1.047 68 V CA 1.544 63.925 62.300 0.135 0.000 1.015 68 V CB -0.624 31.296 31.823 0.162 0.000 0.642 68 V HN 0.442 nan 8.190 nan 0.000 0.446 69 L N -0.577 120.729 121.223 0.137 0.000 2.217 69 L HA -0.108 4.236 4.340 0.008 0.000 0.211 69 L C 2.584 179.598 176.870 0.241 0.000 1.107 69 L CA 1.454 56.433 54.840 0.232 0.000 0.783 69 L CB -0.912 41.274 42.059 0.212 0.000 0.919 69 L HN 0.371 nan 8.230 nan 0.000 0.442 70 T N 0.216 114.857 114.554 0.145 0.000 2.708 70 T HA -0.166 4.188 4.350 0.008 0.000 0.266 70 T C 2.056 176.799 174.700 0.072 0.000 1.037 70 T CA 1.422 63.592 62.100 0.117 0.000 1.146 70 T CB -0.151 68.763 68.868 0.077 0.000 0.865 70 T HN 0.443 nan 8.240 nan 0.000 0.435 71 A N 1.203 124.052 122.820 0.048 0.000 1.902 71 A HA -0.009 4.316 4.320 0.008 0.000 0.217 71 A C 2.240 179.777 177.584 -0.078 0.000 1.181 71 A CA 1.280 53.319 52.037 0.003 0.000 0.623 71 A CB -0.811 18.205 19.000 0.026 0.000 0.818 71 A HN 0.401 nan 8.150 nan 0.000 0.443 72 L N 0.158 121.308 121.223 -0.122 0.000 2.046 72 L HA -0.004 4.341 4.340 0.008 0.000 0.208 72 L C 2.397 178.999 176.870 -0.447 0.000 1.077 72 L CA 2.280 56.923 54.840 -0.328 0.000 0.747 72 L CB -1.111 40.745 42.059 -0.339 0.000 0.896 72 L HN 0.304 nan 8.230 nan 0.000 0.432 73 G N -1.019 107.592 108.800 -0.315 0.000 2.440 73 G HA2 -0.281 3.684 3.960 0.008 0.000 0.218 73 G HA3 -0.281 3.684 3.960 0.008 0.000 0.218 73 G C 1.609 176.366 174.900 -0.239 0.000 1.154 73 G CA 0.857 45.719 45.100 -0.396 0.000 0.767 73 G HN 0.634 nan 8.290 nan 0.000 0.552 74 A N 0.585 123.341 122.820 -0.107 0.000 1.933 74 A HA 0.048 4.373 4.320 0.008 0.000 0.218 74 A C 2.406 179.934 177.584 -0.092 0.000 1.175 74 A CA 1.298 53.294 52.037 -0.068 0.000 0.628 74 A CB -0.325 18.660 19.000 -0.024 0.000 0.814 74 A HN 0.393 nan 8.150 nan 0.000 0.444 75 I N -0.399 120.097 120.570 -0.124 0.000 2.142 75 I HA -0.254 3.921 4.170 0.008 0.000 0.240 75 I C 2.355 178.417 176.117 -0.091 0.000 1.078 75 I CA 1.184 62.437 61.300 -0.079 0.000 1.343 75 I CB -0.329 37.592 38.000 -0.132 0.000 1.046 75 I HN 0.281 nan 8.210 nan 0.000 0.405 76 L N 0.382 121.467 121.223 -0.230 0.000 2.083 76 L HA -0.214 4.130 4.340 0.008 0.000 0.209 76 L C 2.303 179.034 176.870 -0.232 0.000 1.083 76 L CA 1.442 56.167 54.840 -0.191 0.000 0.752 76 L CB -0.563 41.262 42.059 -0.388 0.000 0.899 76 L HN 0.189 nan 8.230 nan 0.000 0.433 77 K N -0.281 119.992 120.400 -0.211 0.000 2.442 77 K HA -0.082 4.243 4.320 0.008 0.000 0.198 77 K C 1.683 178.158 176.600 -0.208 0.000 1.042 77 K CA 0.473 56.657 56.287 -0.172 0.000 0.958 77 K CB 0.116 32.560 32.500 -0.093 0.000 0.766 77 K HN 0.107 nan 8.250 nan 0.000 0.474 78 K N 0.867 121.145 120.400 -0.203 0.000 2.459 78 K HA 0.015 4.339 4.320 0.008 0.000 0.193 78 K C -0.060 176.317 176.600 -0.372 0.000 1.030 78 K CA 0.352 56.531 56.287 -0.180 0.000 1.026 78 K CB 0.165 32.639 32.500 -0.045 0.000 0.809 78 K HN 0.070 nan 8.250 nan 0.000 0.504 79 K N -0.017 119.906 120.400 -0.794 0.000 3.148 79 K HA -0.253 4.072 4.320 0.008 0.000 0.267 79 K C 0.702 176.711 176.600 -0.985 0.000 0.996 79 K CA 0.247 55.473 56.287 -1.768 0.000 0.737 79 K CB -1.924 29.654 32.500 -1.537 0.000 1.308 79 K HN 0.486 nan 8.250 nan 0.000 0.470 80 G N -0.094 108.358 108.800 -0.579 0.000 2.299 80 G HA2 -0.325 3.639 3.960 0.008 0.000 0.237 80 G HA3 -0.325 3.639 3.960 0.008 0.000 0.237 80 G C 0.001 174.389 174.900 -0.854 0.000 1.027 80 G CA 0.286 45.042 45.100 -0.573 0.000 0.619 80 G HN 0.587 nan 8.290 nan 0.000 0.513 81 H N 1.709 120.547 119.070 -0.387 0.000 2.768 81 H HA 0.228 4.790 4.556 0.009 0.000 0.219 81 H C 1.172 176.424 175.328 -0.127 0.000 1.898 81 H CA 0.827 56.733 56.048 -0.237 0.000 1.313 81 H CB -0.824 28.842 29.762 -0.159 0.000 1.701 81 H HN 0.869 nan 8.280 nan 0.000 0.534 82 H N -0.682 118.401 119.070 0.022 0.000 2.512 82 H HA 0.136 4.696 4.556 0.006 0.000 0.276 82 H C 0.248 175.595 175.328 0.031 0.000 1.126 82 H CA -0.303 55.756 56.048 0.019 0.000 1.060 82 H CB 0.522 30.294 29.762 0.016 0.000 1.646 82 H HN 0.164 nan 8.280 nan 0.000 0.571 83 E N 2.185 122.526 120.200 0.234 0.000 2.085 83 E HA -0.162 4.193 4.350 0.008 0.000 0.194 83 E C 2.395 179.058 176.600 0.105 0.000 0.994 83 E CA 1.535 58.034 56.400 0.164 0.000 0.801 83 E CB -0.309 29.452 29.700 0.102 0.000 0.743 83 E HN 0.601 nan 8.360 nan 0.000 0.453 84 A N 0.820 123.691 122.820 0.086 0.000 1.930 84 A HA -0.174 4.150 4.320 0.008 0.000 0.217 84 A C 1.915 179.531 177.584 0.053 0.000 1.175 84 A CA 1.586 53.657 52.037 0.057 0.000 0.627 84 A CB -0.387 18.639 19.000 0.043 0.000 0.815 84 A HN 0.155 nan 8.150 nan 0.000 0.443 85 E N 0.006 120.245 120.200 0.065 0.000 2.072 85 E HA 0.012 4.367 4.350 0.008 0.000 0.190 85 E C 1.881 178.506 176.600 0.043 0.000 0.982 85 E CA 0.698 57.127 56.400 0.049 0.000 0.803 85 E CB -0.232 29.495 29.700 0.046 0.000 0.755 85 E HN 0.575 nan 8.360 nan 0.000 0.453 86 L N 0.511 121.754 121.223 0.034 0.000 2.179 86 L HA -0.061 4.283 4.340 0.008 0.000 0.208 86 L C 2.367 179.251 176.870 0.022 0.000 1.096 86 L CA 0.831 55.676 54.840 0.008 0.000 0.779 86 L CB -0.278 41.744 42.059 -0.062 0.000 0.922 86 L HN 0.109 nan 8.230 nan 0.000 0.443 87 K N 0.672 121.090 120.400 0.031 0.000 2.020 87 K HA -0.183 4.141 4.320 0.008 0.000 0.212 87 K C -0.554 176.060 176.600 0.024 0.000 1.050 87 K CA 1.846 58.147 56.287 0.024 0.000 0.929 87 K CB -0.698 31.816 32.500 0.024 0.000 0.714 87 K HN 0.185 nan 8.250 nan 0.000 0.443 88 P HA -0.145 nan 4.420 nan 0.000 0.219 88 P C 1.454 178.797 177.300 0.072 0.000 1.150 88 P CA 0.909 64.031 63.100 0.038 0.000 0.814 88 P CB -0.011 31.716 31.700 0.044 0.000 0.787 89 L N 0.277 121.558 121.223 0.095 0.000 2.027 89 L HA -0.038 4.306 4.340 0.008 0.000 0.206 89 L C 2.487 179.457 176.870 0.166 0.000 1.074 89 L CA 2.067 57.000 54.840 0.154 0.000 0.745 89 L CB -1.484 40.627 42.059 0.088 0.000 0.898 89 L HN -0.108 nan 8.230 nan 0.000 0.433 90 A N -1.353 121.517 122.820 0.083 0.000 1.902 90 A HA -0.219 4.105 4.320 0.008 0.000 0.217 90 A C 2.241 179.813 177.584 -0.019 0.000 1.181 90 A CA 1.589 53.690 52.037 0.105 0.000 0.623 90 A CB -0.588 18.456 19.000 0.073 0.000 0.818 90 A HN 0.592 nan 8.150 nan 0.000 0.443 91 Q N 0.174 119.943 119.800 -0.051 0.000 2.050 91 Q HA -0.159 4.185 4.340 0.008 0.000 0.202 91 Q C 2.636 178.514 176.000 -0.204 0.000 0.980 91 Q CA 2.117 57.829 55.803 -0.150 0.000 0.840 91 Q CB -0.414 28.269 28.738 -0.093 0.000 0.898 91 Q HN 0.836 nan 8.270 nan 0.000 0.424 92 S N -0.657 114.986 115.700 -0.096 0.000 2.368 92 S HA -0.160 4.314 4.470 0.008 0.000 0.224 92 S C 1.677 176.058 174.600 -0.366 0.000 1.029 92 S CA 1.300 59.349 58.200 -0.251 0.000 0.988 92 S CB -0.494 62.624 63.200 -0.137 0.000 0.838 92 S HN 0.406 nan 8.310 nan 0.000 0.462 93 H N 1.799 120.807 119.070 -0.103 0.000 2.428 93 H HA 0.386 4.946 4.556 0.008 0.000 0.296 93 H C 2.440 177.643 175.328 -0.209 0.000 1.062 93 H CA 1.172 57.241 56.048 0.035 0.000 1.350 93 H CB -0.540 29.357 29.762 0.225 0.000 1.403 93 H HN 0.584 nan 8.280 nan 0.000 0.533 94 A N -0.130 122.365 122.820 -0.542 0.000 1.854 94 A HA -0.128 4.197 4.320 0.008 0.000 0.214 94 A C 2.413 179.323 177.584 -1.124 0.000 1.192 94 A CA 2.026 53.316 52.037 -1.245 0.000 0.611 94 A CB -0.743 17.164 19.000 -1.822 0.000 0.832 94 A HN 0.545 nan 8.150 nan 0.000 0.442 95 T N -3.066 110.974 114.554 -0.856 0.000 3.040 95 T HA 0.106 4.461 4.350 0.008 0.000 0.252 95 T C 1.664 176.171 174.700 -0.322 0.000 1.064 95 T CA 1.296 63.033 62.100 -0.604 0.000 1.110 95 T CB 0.118 68.747 68.868 -0.399 0.000 0.921 95 T HN 0.415 nan 8.240 nan 0.000 0.480 96 K N 0.263 120.426 120.400 -0.395 0.000 2.225 96 K HA 0.141 4.465 4.320 0.008 0.000 0.204 96 K C 2.054 178.474 176.600 -0.300 0.000 1.047 96 K CA 0.571 56.637 56.287 -0.368 0.000 0.970 96 K CB -0.180 32.008 32.500 -0.520 0.000 0.939 96 K HN 0.287 nan 8.250 nan 0.000 0.472 97 H N 1.788 120.728 119.070 -0.216 0.000 2.544 97 H HA 0.228 4.788 4.556 0.007 0.000 0.269 97 H C -0.235 174.997 175.328 -0.159 0.000 0.970 97 H CA 0.660 56.572 56.048 -0.226 0.000 1.219 97 H CB 0.220 29.755 29.762 -0.379 0.000 1.421 97 H HN 0.167 nan 8.280 nan 0.000 0.555 98 K N 0.732 121.096 120.400 -0.059 0.000 3.393 98 K HA -0.131 4.194 4.320 0.008 0.000 0.272 98 K C -0.740 175.857 176.600 -0.004 0.000 1.004 98 K CA 0.275 56.546 56.287 -0.028 0.000 0.764 98 K CB -1.537 30.966 32.500 0.006 0.000 1.373 98 K HN 0.191 nan 8.250 nan 0.000 0.458 99 I N 1.474 122.073 120.570 0.049 0.000 2.312 99 I HA 0.226 4.401 4.170 0.008 0.000 0.290 99 I C -1.878 174.262 176.117 0.038 0.000 1.008 99 I CA -2.856 58.474 61.300 0.050 0.000 1.226 99 I CB 0.578 38.724 38.000 0.244 0.000 1.371 99 I HN -0.064 nan 8.210 nan 0.000 0.468 100 P HA 0.184 nan 4.420 nan 0.000 0.271 100 P C 1.344 178.511 177.300 -0.222 0.000 1.218 100 P CA -0.362 62.609 63.100 -0.215 0.000 0.780 100 P CB 1.080 32.523 31.700 -0.429 0.000 0.901 101 I N 1.357 121.756 120.570 -0.284 0.000 2.248 101 I HA -0.257 3.918 4.170 0.008 0.000 0.248 101 I C 2.027 177.989 176.117 -0.259 0.000 1.107 101 I CA 1.880 62.960 61.300 -0.368 0.000 1.373 101 I CB -1.127 36.632 38.000 -0.401 0.000 1.055 101 I HN 0.472 nan 8.210 nan 0.000 0.418 102 K N 0.868 121.117 120.400 -0.251 0.000 2.103 102 K HA -0.213 4.111 4.320 0.008 0.000 0.207 102 K C 2.030 178.274 176.600 -0.594 0.000 1.048 102 K CA 1.562 57.620 56.287 -0.382 0.000 0.930 102 K CB -0.354 31.970 32.500 -0.293 0.000 0.716 102 K HN 0.187 nan 8.250 nan 0.000 0.444 103 Y N 0.480 120.499 120.300 -0.469 0.000 2.373 103 Y HA -0.014 4.539 4.550 0.006 0.000 0.293 103 Y C 1.767 177.599 175.900 -0.113 0.000 1.129 103 Y CA 0.487 58.421 58.100 -0.277 0.000 1.226 103 Y CB -0.419 38.078 38.460 0.062 0.000 1.000 103 Y HN -0.001 nan 8.280 nan 0.000 0.549 104 L N -0.322 120.927 121.223 0.043 0.000 2.093 104 L HA -0.197 4.148 4.340 0.008 0.000 0.208 104 L C 2.437 179.336 176.870 0.048 0.000 1.085 104 L CA 1.620 56.508 54.840 0.081 0.000 0.755 104 L CB -0.487 41.585 42.059 0.021 0.000 0.904 104 L HN 0.206 nan 8.230 nan 0.000 0.435 105 E N 0.420 120.565 120.200 -0.092 0.000 2.077 105 E HA -0.225 4.130 4.350 0.008 0.000 0.193 105 E C 2.208 178.844 176.600 0.060 0.000 0.989 105 E CA 1.348 57.712 56.400 -0.060 0.000 0.800 105 E CB 0.014 29.621 29.700 -0.156 0.000 0.746 105 E HN 0.318 nan 8.360 nan 0.000 0.452 106 F N 0.924 120.845 119.950 -0.048 0.000 2.134 106 F HA -0.113 4.416 4.527 0.003 0.000 0.299 106 F C 2.373 178.170 175.800 -0.006 0.000 1.097 106 F CA 0.626 58.524 58.000 -0.171 0.000 1.264 106 F CB -0.806 37.892 39.000 -0.502 0.000 1.001 106 F HN 0.113 nan 8.300 nan 0.000 0.479 107 I N -0.838 119.872 120.570 0.232 0.000 2.394 107 I HA -0.272 3.903 4.170 0.008 0.000 0.251 107 I C 2.249 178.457 176.117 0.152 0.000 1.136 107 I CA 0.944 62.350 61.300 0.178 0.000 1.425 107 I CB -0.200 37.906 38.000 0.176 0.000 1.079 107 I HN 0.004 nan 8.210 nan 0.000 0.425 108 S N 0.588 116.381 115.700 0.154 0.000 2.368 108 S HA -0.229 4.245 4.470 0.008 0.000 0.225 108 S C 1.694 176.393 174.600 0.166 0.000 1.030 108 S CA 1.557 59.844 58.200 0.145 0.000 0.999 108 S CB -0.283 63.002 63.200 0.141 0.000 0.844 108 S HN 0.528 nan 8.310 nan 0.000 0.459 109 E N 1.319 121.630 120.200 0.185 0.000 2.077 109 E HA -0.095 4.259 4.350 0.008 0.000 0.193 109 E C 2.338 179.060 176.600 0.202 0.000 0.989 109 E CA 1.052 57.574 56.400 0.204 0.000 0.800 109 E CB -0.263 29.573 29.700 0.226 0.000 0.746 109 E HN 0.518 nan 8.360 nan 0.000 0.452 110 A N 1.002 123.924 122.820 0.169 0.000 1.902 110 A HA -0.167 4.158 4.320 0.008 0.000 0.217 110 A C 2.177 179.848 177.584 0.145 0.000 1.181 110 A CA 1.050 53.164 52.037 0.128 0.000 0.623 110 A CB -0.575 18.465 19.000 0.068 0.000 0.818 110 A HN 0.137 nan 8.150 nan 0.000 0.443 111 I N -0.280 120.375 120.570 0.140 0.000 2.127 111 I HA -0.294 3.880 4.170 0.008 0.000 0.241 111 I C 2.322 178.525 176.117 0.144 0.000 1.075 111 I CA 1.570 62.954 61.300 0.141 0.000 1.334 111 I CB -0.354 37.737 38.000 0.152 0.000 1.040 111 I HN 0.303 nan 8.210 nan 0.000 0.405 112 I N -0.324 120.368 120.570 0.203 0.000 2.226 112 I HA -0.349 3.825 4.170 0.008 0.000 0.245 112 I C 2.727 179.008 176.117 0.274 0.000 1.100 112 I CA 1.386 62.855 61.300 0.281 0.000 1.374 112 I CB -0.693 37.509 38.000 0.337 0.000 1.057 112 I HN 0.379 nan 8.210 nan 0.000 0.413 113 H N 0.898 120.069 119.070 0.168 0.000 2.321 113 H HA -0.136 4.423 4.556 0.005 0.000 0.300 113 H C 2.308 177.683 175.328 0.078 0.000 1.087 113 H CA 2.048 58.181 56.048 0.141 0.000 1.319 113 H CB 0.058 29.872 29.762 0.087 0.000 1.379 113 H HN 0.122 nan 8.280 nan 0.000 0.501 114 V N 1.380 121.396 119.914 0.170 0.000 2.427 114 V HA -0.240 3.884 4.120 0.008 0.000 0.248 114 V C 3.032 179.089 176.094 -0.062 0.000 1.051 114 V CA 1.382 63.711 62.300 0.048 0.000 1.048 114 V CB -0.574 31.277 31.823 0.047 0.000 0.666 114 V HN 0.307 nan 8.190 nan 0.000 0.456 115 L N -0.787 120.369 121.223 -0.112 0.000 2.083 115 L HA -0.228 4.117 4.340 0.008 0.000 0.209 115 L C 2.479 179.176 176.870 -0.289 0.000 1.083 115 L CA 1.989 56.644 54.840 -0.309 0.000 0.752 115 L CB -0.747 40.766 42.059 -0.910 0.000 0.899 115 L HN 0.454 nan 8.230 nan 0.000 0.433 116 H N -1.300 117.650 119.070 -0.200 0.000 2.357 116 H HA -0.176 4.384 4.556 0.005 0.000 0.301 116 H C 2.599 177.883 175.328 -0.073 0.000 1.082 116 H CA 1.175 57.281 56.048 0.096 0.000 1.342 116 H CB 0.401 30.276 29.762 0.188 0.000 1.389 116 H HN 0.202 nan 8.280 nan 0.000 0.511 117 S N 0.013 115.659 115.700 -0.090 0.000 2.368 117 S HA -0.106 4.369 4.470 0.008 0.000 0.224 117 S C 2.020 176.508 174.600 -0.186 0.000 1.029 117 S CA 1.085 59.186 58.200 -0.167 0.000 0.988 117 S CB -0.008 63.089 63.200 -0.173 0.000 0.838 117 S HN 0.444 nan 8.310 nan 0.000 0.462 118 R N -0.763 119.553 120.500 -0.307 0.000 2.210 118 R HA 0.138 4.482 4.340 0.008 0.000 0.203 118 R C 0.238 176.094 176.300 -0.740 0.000 1.010 118 R CA 0.704 56.455 56.100 -0.582 0.000 1.008 118 R CB 0.017 29.831 30.300 -0.811 0.000 0.923 118 R HN 0.484 nan 8.270 nan 0.000 0.469 119 H N -0.284 118.798 119.070 0.020 0.000 2.779 119 H HA 0.180 4.740 4.556 0.007 0.000 0.230 119 H C -1.984 173.435 175.328 0.152 0.000 1.365 119 H CA -1.764 54.316 56.048 0.054 0.000 1.086 119 H CB 0.879 30.644 29.762 0.005 0.000 2.038 119 H HN 0.045 nan 8.280 nan 0.000 0.558 120 P HA -0.116 nan 4.420 nan 0.000 0.216 120 P C 1.769 179.207 177.300 0.230 0.000 1.150 120 P CA 1.326 64.604 63.100 0.298 0.000 0.837 120 P CB -0.032 31.790 31.700 0.202 0.000 0.786 121 G N -0.480 108.427 108.800 0.178 0.000 2.598 121 G HA2 -0.147 3.818 3.960 0.008 0.000 0.215 121 G HA3 -0.147 3.818 3.960 0.008 0.000 0.215 121 G C 1.317 176.317 174.900 0.166 0.000 1.131 121 G CA 0.264 45.450 45.100 0.144 0.000 0.785 121 G HN 0.285 nan 8.290 nan 0.000 0.539 122 N N -0.719 118.118 118.700 0.228 0.000 2.200 122 N HA 0.158 4.903 4.740 0.008 0.000 0.224 122 N C -0.792 174.926 175.510 0.346 0.000 1.179 122 N CA -0.216 52.998 53.050 0.274 0.000 0.877 122 N CB 0.790 39.444 38.487 0.278 0.000 1.072 122 N HN 0.216 nan 8.380 nan 0.000 0.519 123 F N 0.858 120.841 119.950 0.054 0.000 2.556 123 F HA 0.383 4.917 4.527 0.010 0.000 0.384 123 F C 0.897 176.584 175.800 -0.190 0.000 1.493 123 F CA -0.841 57.130 58.000 -0.048 0.000 1.119 123 F CB 0.128 39.110 39.000 -0.030 0.000 1.280 123 F HN -0.178 nan 8.300 nan 0.000 0.525 124 G N 0.367 109.088 108.800 -0.132 0.000 2.631 124 G HA2 0.336 4.301 3.960 0.008 0.000 0.271 124 G HA3 0.336 4.301 3.960 0.008 0.000 0.271 124 G C 1.122 175.831 174.900 -0.319 0.000 1.302 124 G CA 0.058 45.054 45.100 -0.173 0.000 1.002 124 G HN 0.448 nan 8.290 nan 0.000 0.519 125 A N -0.666 122.029 122.820 -0.208 0.000 1.933 125 A HA -0.059 4.266 4.320 0.008 0.000 0.218 125 A C 2.020 179.471 177.584 -0.223 0.000 1.175 125 A CA 2.244 54.151 52.037 -0.217 0.000 0.628 125 A CB -0.483 18.449 19.000 -0.113 0.000 0.814 125 A HN 0.536 nan 8.150 nan 0.000 0.444 126 D N 0.278 120.578 120.400 -0.168 0.000 2.104 126 D HA -0.079 4.565 4.640 0.008 0.000 0.194 126 D C 2.193 178.383 176.300 -0.183 0.000 0.994 126 D CA 1.715 55.629 54.000 -0.143 0.000 0.830 126 D CB -0.476 40.267 40.800 -0.095 0.000 0.959 126 D HN 0.436 nan 8.370 nan 0.000 0.452 127 A N 0.522 123.205 122.820 -0.228 0.000 1.930 127 A HA -0.204 4.120 4.320 0.008 0.000 0.217 127 A C 2.119 179.404 177.584 -0.498 0.000 1.175 127 A CA 1.628 53.526 52.037 -0.233 0.000 0.627 127 A CB -0.651 18.281 19.000 -0.112 0.000 0.815 127 A HN 0.258 nan 8.150 nan 0.000 0.443 128 Q N -0.422 118.856 119.800 -0.870 0.000 2.084 128 Q HA -0.129 4.216 4.340 0.008 0.000 0.202 128 Q C 2.029 177.836 176.000 -0.322 0.000 0.978 128 Q CA 1.734 57.006 55.803 -0.885 0.000 0.844 128 Q CB -0.530 27.714 28.738 -0.822 0.000 0.898 128 Q HN 0.559 nan 8.270 nan 0.000 0.426 129 G N 0.255 108.908 108.800 -0.244 0.000 2.418 129 G HA2 -0.240 3.725 3.960 0.008 0.000 0.217 129 G HA3 -0.240 3.725 3.960 0.008 0.000 0.217 129 G C 1.458 176.283 174.900 -0.124 0.000 1.158 129 G CA 0.873 45.888 45.100 -0.143 0.000 0.771 129 G HN 0.503 nan 8.290 nan 0.000 0.545 130 A N 0.257 122.994 122.820 -0.138 0.000 1.902 130 A HA 0.013 4.337 4.320 0.008 0.000 0.217 130 A C 2.317 179.838 177.584 -0.104 0.000 1.181 130 A CA 2.227 54.179 52.037 -0.142 0.000 0.623 130 A CB -0.361 18.567 19.000 -0.121 0.000 0.818 130 A HN 0.387 nan 8.150 nan 0.000 0.443 131 M N 0.417 120.017 119.600 0.001 0.000 2.159 131 M HA -0.111 4.373 4.480 0.008 0.000 0.263 131 M C 1.677 178.019 176.300 0.070 0.000 1.063 131 M CA 2.073 57.440 55.300 0.112 0.000 1.110 131 M CB -0.816 32.005 32.600 0.369 0.000 1.374 131 M HN 0.493 nan 8.290 nan 0.000 0.411 132 N N 0.145 118.869 118.700 0.040 0.000 2.069 132 N HA -0.222 4.523 4.740 0.008 0.000 0.191 132 N C 1.711 177.220 175.510 -0.001 0.000 1.031 132 N CA 1.831 54.902 53.050 0.035 0.000 0.852 132 N CB -0.212 38.283 38.487 0.013 0.000 1.018 132 N HN 0.466 nan 8.380 nan 0.000 0.423 133 K N -0.480 119.884 120.400 -0.059 0.000 2.057 133 K HA -0.042 4.282 4.320 0.008 0.000 0.207 133 K C 1.861 178.399 176.600 -0.102 0.000 1.049 133 K CA 1.164 57.392 56.287 -0.098 0.000 0.931 133 K CB -0.239 32.160 32.500 -0.168 0.000 0.714 133 K HN 0.267 nan 8.250 nan 0.000 0.440 134 A N 1.094 123.833 122.820 -0.135 0.000 1.902 134 A HA -0.129 4.195 4.320 0.008 0.000 0.217 134 A C 2.047 179.687 177.584 0.093 0.000 1.181 134 A CA 1.267 53.261 52.037 -0.071 0.000 0.623 134 A CB -0.542 18.425 19.000 -0.054 0.000 0.818 134 A HN 0.284 nan 8.150 nan 0.000 0.443 135 L N -0.912 120.361 121.223 0.082 0.000 2.156 135 L HA -0.126 4.218 4.340 0.008 0.000 0.208 135 L C 2.538 179.512 176.870 0.174 0.000 1.095 135 L CA 1.089 56.015 54.840 0.144 0.000 0.770 135 L CB -0.556 41.571 42.059 0.113 0.000 0.914 135 L HN 0.451 nan 8.230 nan 0.000 0.439 136 E N 0.228 120.482 120.200 0.091 0.000 2.077 136 E HA -0.258 4.097 4.350 0.008 0.000 0.193 136 E C 2.138 178.775 176.600 0.061 0.000 0.989 136 E CA 1.186 57.619 56.400 0.054 0.000 0.800 136 E CB -0.125 29.586 29.700 0.017 0.000 0.746 136 E HN 0.259 nan 8.360 nan 0.000 0.452 137 L N 0.763 122.043 121.223 0.095 0.000 2.017 137 L HA -0.171 4.173 4.340 0.008 0.000 0.208 137 L C 2.156 179.133 176.870 0.177 0.000 1.073 137 L CA 1.526 56.449 54.840 0.139 0.000 0.745 137 L CB -0.677 41.496 42.059 0.191 0.000 0.894 137 L HN 0.078 nan 8.230 nan 0.000 0.432 138 F N 0.637 120.623 119.950 0.059 0.000 2.065 138 F HA -0.277 4.253 4.527 0.005 0.000 0.298 138 F C 2.570 178.324 175.800 -0.077 0.000 1.112 138 F CA 2.061 60.027 58.000 -0.056 0.000 1.212 138 F CB -0.433 38.522 39.000 -0.076 0.000 0.975 138 F HN 0.028 nan 8.300 nan 0.000 0.476 139 R N 0.376 120.739 120.500 -0.229 0.000 2.081 139 R HA -0.198 4.146 4.340 0.008 0.000 0.235 139 R C 2.430 178.560 176.300 -0.283 0.000 1.131 139 R CA 1.767 57.661 56.100 -0.344 0.000 0.960 139 R CB -0.605 29.617 30.300 -0.131 0.000 0.856 139 R HN 0.367 nan 8.270 nan 0.000 0.436 140 K N 0.902 121.215 120.400 -0.145 0.000 2.032 140 K HA -0.188 4.136 4.320 0.008 0.000 0.209 140 K C 1.236 177.772 176.600 -0.108 0.000 1.048 140 K CA 2.071 58.300 56.287 -0.097 0.000 0.927 140 K CB 0.002 32.483 32.500 -0.032 0.000 0.712 140 K HN 0.021 nan 8.250 nan 0.000 0.441 141 D N 0.608 120.948 120.400 -0.101 0.000 2.149 141 D HA -0.074 4.570 4.640 0.008 0.000 0.201 141 D C 1.970 178.183 176.300 -0.145 0.000 0.972 141 D CA 0.904 54.866 54.000 -0.065 0.000 0.835 141 D CB -0.058 40.785 40.800 0.073 0.000 0.966 141 D HN 0.300 nan 8.370 nan 0.000 0.476 142 I N 1.139 121.514 120.570 -0.325 0.000 2.226 142 I HA -0.237 3.937 4.170 0.008 0.000 0.245 142 I C 2.422 178.418 176.117 -0.202 0.000 1.100 142 I CA 0.976 62.087 61.300 -0.314 0.000 1.374 142 I CB -0.178 37.464 38.000 -0.596 0.000 1.057 142 I HN -0.079 nan 8.210 nan 0.000 0.413 143 A N 0.698 123.352 122.820 -0.277 0.000 1.933 143 A HA -0.174 4.151 4.320 0.008 0.000 0.218 143 A C 2.520 180.082 177.584 -0.037 0.000 1.175 143 A CA 1.849 53.759 52.037 -0.212 0.000 0.628 143 A CB -0.769 18.110 19.000 -0.201 0.000 0.814 143 A HN 0.442 nan 8.150 nan 0.000 0.444 144 A N -0.367 122.434 122.820 -0.032 0.000 1.930 144 A HA -0.114 4.210 4.320 0.008 0.000 0.217 144 A C 2.101 179.714 177.584 0.048 0.000 1.175 144 A CA 1.653 53.696 52.037 0.010 0.000 0.627 144 A CB -0.295 18.705 19.000 0.000 0.000 0.815 144 A HN 0.362 nan 8.150 nan 0.000 0.443 145 K N -0.975 119.460 120.400 0.059 0.000 2.057 145 K HA -0.123 4.201 4.320 0.008 0.000 0.206 145 K C 1.813 178.497 176.600 0.141 0.000 1.050 145 K CA 1.339 57.675 56.287 0.081 0.000 0.935 145 K CB -0.703 31.833 32.500 0.060 0.000 0.715 145 K HN 0.576 nan 8.250 nan 0.000 0.439 146 Y N 1.847 122.130 120.300 -0.028 0.000 2.114 146 Y HA -0.229 4.328 4.550 0.010 0.000 0.282 146 Y C 2.580 178.526 175.900 0.077 0.000 1.165 146 Y CA 1.456 59.570 58.100 0.024 0.000 1.148 146 Y CB -0.461 38.005 38.460 0.010 0.000 0.972 146 Y HN 0.102 nan 8.280 nan 0.000 0.504 147 K N 0.500 121.017 120.400 0.195 0.000 2.057 147 K HA -0.263 4.062 4.320 0.008 0.000 0.207 147 K C 2.181 178.832 176.600 0.084 0.000 1.049 147 K CA 1.751 58.106 56.287 0.113 0.000 0.931 147 K CB -0.242 32.296 32.500 0.063 0.000 0.714 147 K HN 0.428 nan 8.250 nan 0.000 0.440 148 E N 0.629 120.874 120.200 0.075 0.000 2.070 148 E HA -0.218 4.136 4.350 0.008 0.000 0.197 148 E C 1.775 178.412 176.600 0.062 0.000 1.004 148 E CA 1.408 57.839 56.400 0.052 0.000 0.805 148 E CB -0.078 29.647 29.700 0.041 0.000 0.744 148 E HN 0.384 nan 8.360 nan 0.000 0.451 149 L N -0.675 120.608 121.223 0.101 0.000 2.599 149 L HA 0.144 4.488 4.340 0.008 0.000 0.230 149 L C 1.352 178.325 176.870 0.171 0.000 1.141 149 L CA 0.463 55.395 54.840 0.153 0.000 0.877 149 L CB 0.218 42.374 42.059 0.162 0.000 1.009 149 L HN 0.492 nan 8.230 nan 0.000 0.447 150 G N -1.279 107.578 108.800 0.095 0.000 2.130 150 G HA2 -0.278 3.686 3.960 0.008 0.000 0.216 150 G HA3 -0.278 3.686 3.960 0.008 0.000 0.216 150 G C -0.226 174.536 174.900 -0.231 0.000 0.999 150 G CA -0.360 44.693 45.100 -0.078 0.000 0.686 150 G HN 0.237 nan 8.290 nan 0.000 0.515 151 Y N 0.000 120.288 120.300 -0.020 0.000 2.660 151 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 151 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 151 Y CB 0.000 38.358 38.460 -0.170 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758