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 1r23_1_B DATA FIRST_RESID 25 DATA SEQUENCE LQAIAPEVAQ SLAEFFAVLA DPNRLRLLSL LARSELCVGD LAQAIGVSES DATA SEQUENCE AVSHQLRSLR NLRLVSYRKQ GRHVYYQLQD HHIVALYQNA LDHLQEC 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.871 176.870 0.002 0.000 1.165 25 L CA 0.000 54.841 54.840 0.002 0.000 0.813 25 L CB 0.000 42.060 42.059 0.002 0.000 0.961 26 Q N 0.049 119.850 119.800 0.002 0.000 2.347 26 Q HA 0.833 5.172 4.340 -0.000 0.000 0.271 26 Q C -0.915 175.087 176.000 0.003 0.000 1.064 26 Q CA -0.811 54.994 55.803 0.002 0.000 0.800 26 Q CB 2.630 31.369 28.738 0.001 0.000 1.304 26 Q HN 0.721 nan 8.270 nan 0.000 0.438 27 A N 2.091 124.914 122.820 0.004 0.000 2.327 27 A HA 0.494 4.814 4.320 -0.000 0.000 0.255 27 A C 0.384 177.972 177.584 0.006 0.000 1.099 27 A CA -0.537 51.504 52.037 0.007 0.000 0.801 27 A CB -0.052 18.953 19.000 0.009 0.000 1.062 27 A HN 0.770 nan 8.150 nan 0.000 0.496 28 I N -1.197 119.378 120.570 0.008 0.000 2.892 28 I HA 0.407 4.577 4.170 -0.000 0.000 0.287 28 I C 0.797 176.918 176.117 0.006 0.000 1.205 28 I CA -0.347 60.957 61.300 0.006 0.000 1.409 28 I CB 0.019 38.024 38.000 0.009 0.000 1.367 28 I HN 0.696 nan 8.210 nan 0.000 0.597 29 A N 6.135 128.956 122.820 0.002 0.000 2.507 29 A HA 0.228 4.548 4.320 -0.000 0.000 0.235 29 A C -0.960 176.628 177.584 0.007 0.000 1.070 29 A CA -0.844 51.195 52.037 0.003 0.000 0.768 29 A CB -0.568 18.431 19.000 -0.001 0.000 1.011 29 A HN 0.819 nan 8.150 nan 0.000 0.502 30 P HA -0.208 nan 4.420 nan 0.000 0.218 30 P C 0.985 178.293 177.300 0.013 0.000 1.148 30 P CA 1.623 64.730 63.100 0.012 0.000 0.822 30 P CB 0.099 31.805 31.700 0.011 0.000 0.784 31 E N 0.430 120.635 120.200 0.008 0.000 2.216 31 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 31 E C 1.895 178.498 176.600 0.005 0.000 0.988 31 E CA 0.742 57.146 56.400 0.007 0.000 0.834 31 E CB -1.318 28.384 29.700 0.003 0.000 0.772 31 E HN 0.094 nan 8.360 nan 0.000 0.479 32 V N 2.003 121.918 119.914 0.001 0.000 2.379 32 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 32 V C 2.722 178.822 176.094 0.009 0.000 1.044 32 V CA 1.785 64.081 62.300 -0.006 0.000 1.036 32 V CB -0.818 30.998 31.823 -0.011 0.000 0.664 32 V HN 0.424 nan 8.190 nan 0.000 0.453 33 A N -0.363 122.471 122.820 0.023 0.000 1.933 33 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 33 A C 2.167 179.785 177.584 0.057 0.000 1.175 33 A CA 2.097 54.161 52.037 0.046 0.000 0.628 33 A CB -0.481 18.543 19.000 0.041 0.000 0.814 33 A HN 0.530 nan 8.150 nan 0.000 0.444 34 Q N 0.304 120.128 119.800 0.041 0.000 2.079 34 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 34 Q C 2.150 178.179 176.000 0.048 0.000 0.974 34 Q CA 2.257 58.086 55.803 0.044 0.000 0.840 34 Q CB -0.540 28.216 28.738 0.030 0.000 0.898 34 Q HN 0.521 nan 8.270 nan 0.000 0.430 35 S N 0.130 115.848 115.700 0.030 0.000 2.383 35 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 35 S C 1.619 176.240 174.600 0.035 0.000 1.026 35 S CA 1.022 59.235 58.200 0.022 0.000 0.981 35 S CB -0.373 62.820 63.200 -0.012 0.000 0.818 35 S HN 0.378 nan 8.310 nan 0.000 0.472 36 L N 1.849 123.090 121.223 0.029 0.000 2.093 36 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 36 L C 2.361 179.320 176.870 0.149 0.000 1.085 36 L CA 1.645 56.503 54.840 0.031 0.000 0.755 36 L CB -1.042 41.056 42.059 0.065 0.000 0.904 36 L HN 0.254 nan 8.230 nan 0.000 0.435 37 A N -0.944 121.984 122.820 0.181 0.000 1.902 37 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 37 A C 2.162 179.847 177.584 0.167 0.000 1.181 37 A CA 1.743 53.911 52.037 0.218 0.000 0.623 37 A CB -0.544 18.539 19.000 0.138 0.000 0.818 37 A HN 0.582 nan 8.150 nan 0.000 0.443 38 E N -1.509 118.760 120.200 0.115 0.000 2.150 38 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 38 E C 1.723 178.373 176.600 0.084 0.000 0.985 38 E CA 1.064 57.516 56.400 0.086 0.000 0.814 38 E CB -0.234 29.507 29.700 0.069 0.000 0.752 38 E HN 0.712 nan 8.360 nan 0.000 0.466 39 F N 0.781 120.684 119.950 -0.078 0.000 2.113 39 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 39 F C 1.755 177.472 175.800 -0.139 0.000 1.103 39 F CA 1.253 59.153 58.000 -0.167 0.000 1.248 39 F CB -0.242 38.560 39.000 -0.330 0.000 0.999 39 F HN -0.114 nan 8.300 nan 0.000 0.475 40 F N 0.648 120.547 119.950 -0.084 0.000 2.293 40 F HA -0.018 4.508 4.527 -0.000 0.000 0.300 40 F C 2.557 178.265 175.800 -0.152 0.000 1.086 40 F CA 0.909 58.803 58.000 -0.177 0.000 1.375 40 F CB -1.505 37.486 39.000 -0.015 0.000 1.045 40 F HN 0.094 nan 8.300 nan 0.000 0.516 41 A N 0.213 123.081 122.820 0.079 0.000 1.902 41 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 41 A C 2.347 179.918 177.584 -0.022 0.000 1.181 41 A CA 2.047 54.106 52.037 0.037 0.000 0.623 41 A CB -1.378 17.648 19.000 0.043 0.000 0.818 41 A HN 0.278 nan 8.150 nan 0.000 0.443 42 V N -2.339 117.527 119.914 -0.079 0.000 2.759 42 V HA -0.069 4.050 4.120 -0.000 0.000 0.256 42 V C 2.018 178.041 176.094 -0.118 0.000 1.080 42 V CA 1.784 64.030 62.300 -0.090 0.000 1.101 42 V CB -0.739 31.028 31.823 -0.092 0.000 0.698 42 V HN 0.429 nan 8.190 nan 0.000 0.477 43 L N 0.701 121.817 121.223 -0.178 0.000 2.418 43 L HA 0.332 4.672 4.340 -0.000 0.000 0.218 43 L C 2.155 179.008 176.870 -0.029 0.000 1.125 43 L CA 0.692 55.457 54.840 -0.125 0.000 0.835 43 L CB -0.401 41.556 42.059 -0.169 0.000 0.953 43 L HN 0.405 nan 8.230 nan 0.000 0.454 44 A N 0.001 122.813 122.820 -0.014 0.000 3.029 44 A HA 0.047 4.367 4.320 -0.000 0.000 0.251 44 A C -0.264 177.322 177.584 0.003 0.000 1.749 44 A CA 0.202 52.242 52.037 0.005 0.000 1.386 44 A CB -0.685 18.323 19.000 0.012 0.000 1.043 44 A HN 0.181 nan 8.150 nan 0.000 0.638 45 D N 0.558 120.960 120.400 0.004 0.000 2.602 45 D HA 0.309 4.949 4.640 -0.000 0.000 0.245 45 D C -2.392 173.917 176.300 0.015 0.000 1.325 45 D CA -1.530 52.474 54.000 0.006 0.000 0.952 45 D CB 2.097 42.897 40.800 0.000 0.000 1.317 45 D HN -0.009 nan 8.370 nan 0.000 0.577 46 P HA -0.108 nan 4.420 nan 0.000 0.216 46 P C 1.102 178.415 177.300 0.022 0.000 1.153 46 P CA 0.921 64.035 63.100 0.023 0.000 0.858 46 P CB 0.461 32.171 31.700 0.017 0.000 0.789 47 N N -0.767 117.942 118.700 0.015 0.000 2.142 47 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 47 N C 1.779 177.292 175.510 0.006 0.000 1.023 47 N CA 1.038 54.094 53.050 0.010 0.000 0.852 47 N CB -0.445 38.047 38.487 0.009 0.000 0.998 47 N HN 0.195 nan 8.380 nan 0.000 0.424 48 R N 0.722 121.225 120.500 0.005 0.000 2.075 48 R HA 0.055 4.395 4.340 -0.000 0.000 0.232 48 R C 2.308 178.608 176.300 0.000 0.000 1.126 48 R CA 0.689 56.787 56.100 -0.004 0.000 0.963 48 R CB -0.347 29.948 30.300 -0.009 0.000 0.858 48 R HN 0.194 nan 8.270 nan 0.000 0.435 49 L N 0.284 121.523 121.223 0.027 0.000 2.131 49 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 49 L C 2.519 179.419 176.870 0.050 0.000 1.092 49 L CA 1.307 56.188 54.840 0.068 0.000 0.759 49 L CB -0.361 41.768 42.059 0.116 0.000 0.903 49 L HN 0.176 nan 8.230 nan 0.000 0.435 50 R N -0.046 120.472 120.500 0.030 0.000 2.075 50 R HA -0.099 4.240 4.340 -0.000 0.000 0.232 50 R C 2.305 178.595 176.300 -0.017 0.000 1.126 50 R CA 1.073 57.184 56.100 0.019 0.000 0.963 50 R CB -0.397 29.913 30.300 0.016 0.000 0.858 50 R HN 0.328 nan 8.270 nan 0.000 0.435 51 L N 0.815 122.022 121.223 -0.027 0.000 2.017 51 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 51 L C 2.449 179.271 176.870 -0.081 0.000 1.073 51 L CA 1.287 56.099 54.840 -0.046 0.000 0.745 51 L CB -0.457 41.574 42.059 -0.046 0.000 0.894 51 L HN 0.204 nan 8.230 nan 0.000 0.432 52 L N -0.429 120.728 121.223 -0.109 0.000 2.131 52 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 52 L C 2.869 179.500 176.870 -0.397 0.000 1.092 52 L CA 1.452 56.164 54.840 -0.213 0.000 0.759 52 L CB -0.731 41.202 42.059 -0.209 0.000 0.903 52 L HN 0.419 nan 8.230 nan 0.000 0.435 53 S N 0.055 115.550 115.700 -0.342 0.000 2.399 53 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 53 S C 1.895 176.397 174.600 -0.163 0.000 1.022 53 S CA 0.870 58.878 58.200 -0.320 0.000 0.983 53 S CB -0.463 62.745 63.200 0.015 0.000 0.803 53 S HN 0.380 nan 8.310 nan 0.000 0.480 54 L N 0.498 121.658 121.223 -0.105 0.000 2.049 54 L HA 0.130 4.470 4.340 -0.000 0.000 0.203 54 L C 2.607 179.441 176.870 -0.059 0.000 1.074 54 L CA 0.940 55.748 54.840 -0.053 0.000 0.749 54 L CB -0.526 41.517 42.059 -0.025 0.000 0.907 54 L HN 0.284 nan 8.230 nan 0.000 0.439 55 L N -0.169 121.009 121.223 -0.074 0.000 2.191 55 L HA -0.172 4.167 4.340 -0.000 0.000 0.212 55 L C 2.743 179.566 176.870 -0.080 0.000 1.103 55 L CA 0.829 55.641 54.840 -0.048 0.000 0.769 55 L CB -0.745 41.297 42.059 -0.027 0.000 0.908 55 L HN 0.256 nan 8.230 nan 0.000 0.438 56 A N -0.019 122.704 122.820 -0.162 0.000 2.070 56 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 56 A C 2.344 179.895 177.584 -0.055 0.000 1.159 56 A CA 1.246 53.191 52.037 -0.154 0.000 0.656 56 A CB -0.294 18.526 19.000 -0.300 0.000 0.800 56 A HN 0.380 nan 8.150 nan 0.000 0.453 57 R N -1.709 118.767 120.500 -0.039 0.000 2.282 57 R HA 0.234 4.574 4.340 -0.000 0.000 0.195 57 R C -0.086 176.208 176.300 -0.011 0.000 0.909 57 R CA 0.795 56.890 56.100 -0.009 0.000 1.039 57 R CB 0.338 30.639 30.300 0.002 0.000 1.015 57 R HN 0.367 nan 8.270 nan 0.000 0.513 58 S N 0.774 116.464 115.700 -0.016 0.000 2.578 58 S HA 0.031 4.501 4.470 -0.000 0.000 0.285 58 S C -1.631 172.967 174.600 -0.003 0.000 1.126 58 S CA -0.908 57.280 58.200 -0.019 0.000 0.878 58 S CB 1.250 64.435 63.200 -0.025 0.000 1.091 58 S HN 0.302 nan 8.310 nan 0.000 0.450 59 E N 3.854 124.047 120.200 -0.013 0.000 2.404 59 E HA 0.566 4.916 4.350 -0.000 0.000 0.261 59 E C -0.708 175.940 176.600 0.080 0.000 1.074 59 E CA -0.363 56.063 56.400 0.044 0.000 0.917 59 E CB 0.546 30.253 29.700 0.012 0.000 0.965 59 E HN 0.512 nan 8.360 nan 0.000 0.433 60 L N 1.261 122.614 121.223 0.217 0.000 2.469 60 L HA 0.385 4.725 4.340 -0.000 0.000 0.256 60 L C -0.298 176.813 176.870 0.402 0.000 1.006 60 L CA -1.342 53.661 54.840 0.272 0.000 0.832 60 L CB 2.045 44.193 42.059 0.148 0.000 1.421 60 L HN 0.909 nan 8.230 nan 0.000 0.410 61 C N -0.553 118.969 119.300 0.369 0.000 2.422 61 C HA 0.462 4.922 4.460 -0.000 0.000 0.364 61 C C 1.880 176.980 174.990 0.183 0.000 1.251 61 C CA -0.708 58.460 59.018 0.250 0.000 2.441 61 C CB 0.886 28.693 27.740 0.112 0.000 2.393 61 C HN 0.653 nan 8.230 nan 0.000 0.606 62 V N 2.869 122.877 119.914 0.156 0.000 2.380 62 V HA -0.106 4.014 4.120 -0.000 0.000 0.251 62 V C 2.712 178.828 176.094 0.036 0.000 1.063 62 V CA 2.798 65.124 62.300 0.043 0.000 1.055 62 V CB -1.615 30.222 31.823 0.023 0.000 0.657 62 V HN 1.182 nan 8.190 nan 0.000 0.455 63 G N -0.379 108.457 108.800 0.059 0.000 2.418 63 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 63 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 63 G C 1.253 176.183 174.900 0.050 0.000 1.158 63 G CA 0.986 46.115 45.100 0.050 0.000 0.771 63 G HN 0.520 nan 8.290 nan 0.000 0.545 64 D N 0.542 120.985 120.400 0.071 0.000 2.117 64 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 64 D C 2.655 178.980 176.300 0.042 0.000 0.987 64 D CA 0.549 54.587 54.000 0.064 0.000 0.829 64 D CB -0.160 40.695 40.800 0.091 0.000 0.961 64 D HN 0.303 nan 8.370 nan 0.000 0.460 65 L N 0.887 122.132 121.223 0.037 0.000 2.027 65 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 65 L C 2.649 179.519 176.870 0.000 0.000 1.074 65 L CA 1.062 55.908 54.840 0.011 0.000 0.745 65 L CB -0.436 41.615 42.059 -0.013 0.000 0.898 65 L HN -0.050 nan 8.230 nan 0.000 0.433 66 A N -0.508 122.312 122.820 -0.001 0.000 1.908 66 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 66 A C 2.275 179.861 177.584 0.003 0.000 1.181 66 A CA 2.084 54.119 52.037 -0.004 0.000 0.627 66 A CB -0.605 18.393 19.000 -0.003 0.000 0.818 66 A HN 0.506 nan 8.150 nan 0.000 0.445 67 Q N -0.867 118.939 119.800 0.011 0.000 2.083 67 Q HA -0.046 4.294 4.340 -0.000 0.000 0.198 67 Q C 2.200 178.206 176.000 0.010 0.000 0.969 67 Q CA 1.322 57.132 55.803 0.012 0.000 0.838 67 Q CB -0.310 28.438 28.738 0.018 0.000 0.900 67 Q HN 0.613 nan 8.270 nan 0.000 0.436 68 A N 0.737 123.564 122.820 0.011 0.000 1.902 68 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 68 A C 1.839 179.427 177.584 0.006 0.000 1.181 68 A CA 1.116 53.159 52.037 0.010 0.000 0.623 68 A CB -0.372 18.635 19.000 0.011 0.000 0.818 68 A HN 0.447 nan 8.150 nan 0.000 0.443 69 I N -0.987 119.584 120.570 0.002 0.000 3.059 69 I HA 0.067 4.237 4.170 -0.000 0.000 0.270 69 I C 1.696 177.813 176.117 -0.000 0.000 1.238 69 I CA 1.246 62.546 61.300 -0.000 0.000 1.478 69 I CB -1.590 36.406 38.000 -0.006 0.000 1.097 69 I HN 0.519 nan 8.210 nan 0.000 0.455 70 G N 2.217 111.018 108.800 0.000 0.000 2.212 70 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.255 70 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.255 70 G C 0.205 175.103 174.900 -0.004 0.000 1.062 70 G CA 0.408 45.508 45.100 -0.000 0.000 0.815 70 G HN 0.407 nan 8.290 nan 0.000 0.497 71 V N -3.075 116.836 119.914 -0.005 0.000 3.141 71 V HA 0.964 5.084 4.120 -0.000 0.000 0.312 71 V C 0.678 176.766 176.094 -0.010 0.000 1.157 71 V CA -0.273 62.021 62.300 -0.009 0.000 1.041 71 V CB 1.500 33.315 31.823 -0.012 0.000 1.071 71 V HN 1.514 nan 8.190 nan 0.000 0.441 72 S N -0.316 115.377 115.700 -0.013 0.000 2.585 72 S HA 0.264 4.734 4.470 -0.000 0.000 0.273 72 S C 0.714 175.307 174.600 -0.012 0.000 1.339 72 S CA 0.365 58.559 58.200 -0.012 0.000 1.028 72 S CB 0.737 63.928 63.200 -0.015 0.000 0.906 72 S HN 0.855 nan 8.310 nan 0.000 0.528 73 E N 1.105 121.299 120.200 -0.009 0.000 2.118 73 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 73 E C 2.120 178.713 176.600 -0.013 0.000 0.992 73 E CA 1.279 57.673 56.400 -0.011 0.000 0.804 73 E CB -0.246 29.452 29.700 -0.004 0.000 0.741 73 E HN 0.735 nan 8.360 nan 0.000 0.458 74 S N 0.236 115.931 115.700 -0.009 0.000 2.370 74 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 74 S C 2.055 176.661 174.600 0.011 0.000 1.033 74 S CA 1.230 59.429 58.200 -0.001 0.000 1.011 74 S CB -0.138 63.057 63.200 -0.008 0.000 0.852 74 S HN 0.346 nan 8.310 nan 0.000 0.457 75 A N 0.797 123.614 122.820 -0.006 0.000 1.858 75 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 75 A C 2.361 179.960 177.584 0.025 0.000 1.190 75 A CA 1.864 53.898 52.037 -0.004 0.000 0.617 75 A CB -1.131 17.854 19.000 -0.025 0.000 0.827 75 A HN 0.460 nan 8.150 nan 0.000 0.443 76 V N -0.387 119.519 119.914 -0.013 0.000 2.343 76 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 76 V C 2.786 178.825 176.094 -0.092 0.000 1.051 76 V CA 2.281 64.551 62.300 -0.050 0.000 1.036 76 V CB -0.815 30.966 31.823 -0.070 0.000 0.654 76 V HN 0.649 nan 8.190 nan 0.000 0.451 77 S N -1.149 114.508 115.700 -0.073 0.000 2.382 77 S HA -0.276 4.193 4.470 -0.000 0.000 0.228 77 S C 2.139 176.707 174.600 -0.054 0.000 1.027 77 S CA 1.803 59.945 58.200 -0.098 0.000 0.991 77 S CB -0.490 62.688 63.200 -0.037 0.000 0.823 77 S HN 0.801 nan 8.310 nan 0.000 0.469 78 H N 0.638 119.663 119.070 -0.075 0.000 2.326 78 H HA 0.010 4.566 4.556 -0.000 0.000 0.301 78 H C 2.113 177.407 175.328 -0.057 0.000 1.081 78 H CA 1.943 57.960 56.048 -0.052 0.000 1.334 78 H CB -0.417 29.322 29.762 -0.038 0.000 1.385 78 H HN 0.529 nan 8.280 nan 0.000 0.504 79 Q N 0.167 120.002 119.800 0.059 0.000 2.124 79 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 79 Q C 2.777 178.713 176.000 -0.107 0.000 0.977 79 Q CA 1.303 57.102 55.803 -0.007 0.000 0.850 79 Q CB 0.130 28.878 28.738 0.015 0.000 0.901 79 Q HN 0.461 nan 8.270 nan 0.000 0.429 80 L N -0.015 121.111 121.223 -0.162 0.000 2.156 80 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 80 L C 2.605 179.412 176.870 -0.106 0.000 1.095 80 L CA 0.842 55.554 54.840 -0.213 0.000 0.770 80 L CB -0.364 41.367 42.059 -0.546 0.000 0.914 80 L HN 0.189 nan 8.230 nan 0.000 0.439 81 R N -0.293 120.132 120.500 -0.125 0.000 2.091 81 R HA -0.205 4.134 4.340 -0.000 0.000 0.238 81 R C 2.530 178.780 176.300 -0.083 0.000 1.136 81 R CA 1.888 57.937 56.100 -0.086 0.000 0.959 81 R CB -0.245 29.966 30.300 -0.149 0.000 0.856 81 R HN 0.190 nan 8.270 nan 0.000 0.437 82 S N 0.325 115.938 115.700 -0.145 0.000 2.368 82 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 82 S C 1.987 176.568 174.600 -0.032 0.000 1.030 82 S CA 1.048 59.189 58.200 -0.098 0.000 0.999 82 S CB -0.160 62.969 63.200 -0.119 0.000 0.844 82 S HN 0.381 nan 8.310 nan 0.000 0.459 83 L N 0.669 121.877 121.223 -0.025 0.000 2.131 83 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 83 L C 2.916 179.821 176.870 0.058 0.000 1.092 83 L CA 1.128 55.976 54.840 0.014 0.000 0.759 83 L CB -0.395 41.667 42.059 0.006 0.000 0.903 83 L HN 0.274 nan 8.230 nan 0.000 0.435 84 R N -0.197 120.348 120.500 0.076 0.000 2.066 84 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 84 R C 2.121 178.470 176.300 0.083 0.000 1.131 84 R CA 1.297 57.470 56.100 0.122 0.000 0.955 84 R CB -0.317 30.086 30.300 0.173 0.000 0.851 84 R HN 0.406 nan 8.270 nan 0.000 0.432 85 N N 0.987 119.718 118.700 0.051 0.000 2.149 85 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 85 N C 1.655 177.191 175.510 0.043 0.000 1.019 85 N CA 1.120 54.192 53.050 0.038 0.000 0.857 85 N CB -0.105 38.390 38.487 0.014 0.000 0.997 85 N HN 0.226 nan 8.380 nan 0.000 0.426 86 L N 0.572 121.823 121.223 0.046 0.000 2.610 86 L HA 0.153 4.493 4.340 -0.000 0.000 0.232 86 L C 0.252 177.177 176.870 0.092 0.000 1.149 86 L CA 0.135 55.013 54.840 0.063 0.000 0.872 86 L CB -0.123 41.968 42.059 0.052 0.000 0.992 86 L HN 0.095 nan 8.230 nan 0.000 0.447 87 R N -1.151 119.398 120.500 0.082 0.000 3.651 87 R HA -0.204 4.136 4.340 -0.000 0.000 0.292 87 R C 0.867 177.234 176.300 0.113 0.000 1.161 87 R CA 0.334 56.484 56.100 0.084 0.000 0.787 87 R CB -2.222 28.114 30.300 0.060 0.000 1.249 87 R HN 0.380 nan 8.270 nan 0.000 0.476 88 L N -0.295 120.998 121.223 0.117 0.000 2.357 88 L HA 0.137 4.477 4.340 -0.000 0.000 0.211 88 L C 1.049 177.980 176.870 0.101 0.000 1.075 88 L CA 0.628 55.543 54.840 0.126 0.000 0.830 88 L CB 0.638 42.754 42.059 0.094 0.000 0.996 88 L HN 0.177 nan 8.230 nan 0.000 0.467 89 V N -3.707 116.273 119.914 0.110 0.000 3.040 89 V HA 0.815 4.935 4.120 -0.000 0.000 0.312 89 V C -0.383 175.815 176.094 0.174 0.000 1.115 89 V CA -0.541 61.843 62.300 0.141 0.000 0.998 89 V CB 1.814 33.739 31.823 0.170 0.000 1.042 89 V HN 0.117 nan 8.190 nan 0.000 0.433 90 S N 2.041 117.844 115.700 0.171 0.000 2.811 90 S HA 0.959 5.428 4.470 -0.000 0.000 0.311 90 S C -0.914 173.765 174.600 0.130 0.000 1.152 90 S CA -0.388 57.883 58.200 0.118 0.000 0.864 90 S CB 1.927 65.123 63.200 -0.007 0.000 1.226 90 S HN 2.088 nan 8.310 nan 0.000 0.541 91 Y N -1.305 118.920 120.300 -0.125 0.000 2.644 91 Y HA 0.885 5.435 4.550 -0.000 0.000 0.338 91 Y C -0.709 175.092 175.900 -0.165 0.000 1.119 91 Y CA -1.231 56.678 58.100 -0.319 0.000 1.060 91 Y CB 1.095 39.102 38.460 -0.756 0.000 1.294 91 Y HN 1.172 nan 8.280 nan 0.000 0.472 92 R N 0.546 121.010 120.500 -0.060 0.000 2.716 92 R HA 0.620 4.960 4.340 -0.000 0.000 0.271 92 R C -2.065 174.287 176.300 0.087 0.000 1.028 92 R CA -1.261 54.797 56.100 -0.070 0.000 0.883 92 R CB 1.963 32.238 30.300 -0.041 0.000 1.250 92 R HN 0.745 nan 8.270 nan 0.000 0.465 93 K N 1.365 121.804 120.400 0.066 0.000 2.235 93 K HA 0.210 4.530 4.320 -0.000 0.000 0.266 93 K C -1.004 175.660 176.600 0.107 0.000 0.980 93 K CA -0.788 55.546 56.287 0.079 0.000 0.849 93 K CB 1.788 34.322 32.500 0.057 0.000 1.098 93 K HN 0.465 nan 8.250 nan 0.000 0.445 94 Q N 2.235 122.134 119.800 0.166 0.000 2.490 94 Q HA 0.338 4.677 4.340 -0.000 0.000 0.255 94 Q C 0.182 176.300 176.000 0.196 0.000 0.997 94 Q CA 0.391 56.322 55.803 0.212 0.000 0.709 94 Q CB 1.140 30.102 28.738 0.373 0.000 1.255 94 Q HN 0.828 nan 8.270 nan 0.000 0.486 95 G N 3.255 112.129 108.800 0.123 0.000 2.543 95 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.286 95 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.286 95 G C 0.228 175.179 174.900 0.086 0.000 1.153 95 G CA 0.267 45.434 45.100 0.111 0.000 0.968 95 G HN 0.513 nan 8.290 nan 0.000 0.544 96 R N 1.434 122.004 120.500 0.117 0.000 2.388 96 R HA 0.444 4.784 4.340 -0.000 0.000 0.247 96 R C 0.073 176.249 176.300 -0.207 0.000 0.931 96 R CA 0.292 56.380 56.100 -0.020 0.000 1.082 96 R CB -0.086 30.186 30.300 -0.046 0.000 1.135 96 R HN 0.666 nan 8.270 nan 0.000 0.525 97 H N -2.246 116.750 119.070 -0.122 0.000 2.747 97 H HA 0.471 5.027 4.556 -0.000 0.000 0.371 97 H C -1.013 174.071 175.328 -0.407 0.000 1.161 97 H CA -0.872 54.988 56.048 -0.313 0.000 1.167 97 H CB 1.931 31.372 29.762 -0.535 0.000 1.732 97 H HN -0.278 nan 8.280 nan 0.000 0.544 98 V N 3.189 122.920 119.914 -0.306 0.000 2.370 98 V HA 0.240 4.359 4.120 -0.000 0.000 0.283 98 V C -0.987 174.906 176.094 -0.335 0.000 1.023 98 V CA -0.558 61.599 62.300 -0.238 0.000 0.857 98 V CB 0.118 31.836 31.823 -0.174 0.000 0.985 98 V HN 0.606 nan 8.190 nan 0.000 0.443 99 Y N 3.908 124.228 120.300 0.033 0.000 2.377 99 Y HA 0.611 5.160 4.550 -0.000 0.000 0.339 99 Y C -0.314 175.581 175.900 -0.009 0.000 1.011 99 Y CA -0.965 57.175 58.100 0.066 0.000 1.093 99 Y CB 1.454 39.949 38.460 0.058 0.000 1.201 99 Y HN 0.513 nan 8.280 nan 0.000 0.455 100 Y N 2.971 123.421 120.300 0.250 0.000 2.387 100 Y HA 0.483 5.033 4.550 -0.000 0.000 0.330 100 Y C 0.084 176.062 175.900 0.131 0.000 1.133 100 Y CA -0.599 57.611 58.100 0.182 0.000 1.152 100 Y CB 1.448 39.983 38.460 0.124 0.000 1.215 100 Y HN 0.485 nan 8.280 nan 0.000 0.466 101 Q N 1.839 121.779 119.800 0.233 0.000 2.565 101 Q HA 0.440 4.780 4.340 -0.000 0.000 0.294 101 Q C -1.667 174.395 176.000 0.103 0.000 1.005 101 Q CA -1.025 54.856 55.803 0.129 0.000 0.771 101 Q CB 1.761 30.544 28.738 0.075 0.000 1.486 101 Q HN 0.717 nan 8.270 nan 0.000 0.422 102 L N 1.848 123.103 121.223 0.053 0.000 2.485 102 L HA -0.016 4.324 4.340 -0.000 0.000 0.275 102 L C 1.705 178.605 176.870 0.049 0.000 1.207 102 L CA -0.032 54.832 54.840 0.040 0.000 0.855 102 L CB 0.230 42.287 42.059 -0.003 0.000 1.114 102 L HN 0.823 nan 8.230 nan 0.000 0.485 103 Q N 2.432 122.270 119.800 0.064 0.000 2.077 103 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 103 Q C -0.181 175.844 176.000 0.042 0.000 0.989 103 Q CA 2.297 58.134 55.803 0.056 0.000 0.853 103 Q CB 0.117 28.897 28.738 0.070 0.000 0.907 103 Q HN 0.868 nan 8.270 nan 0.000 0.418 104 D N -4.243 116.185 120.400 0.047 0.000 2.677 104 D HA 0.139 4.778 4.640 -0.000 0.000 0.298 104 D C -0.203 176.105 176.300 0.013 0.000 1.250 104 D CA -0.593 53.427 54.000 0.033 0.000 0.888 104 D CB -0.307 40.523 40.800 0.051 0.000 1.397 104 D HN 0.046 nan 8.370 nan 0.000 0.461 105 H N -1.713 117.285 119.070 -0.121 0.000 2.524 105 H HA 0.019 4.575 4.556 -0.000 0.000 0.282 105 H C 1.150 176.422 175.328 -0.093 0.000 1.016 105 H CA 1.433 57.410 56.048 -0.119 0.000 1.270 105 H CB 0.173 29.835 29.762 -0.167 0.000 1.394 105 H HN 0.361 nan 8.280 nan 0.000 0.568 106 H N -0.467 118.645 119.070 0.071 0.000 2.357 106 H HA -0.113 4.442 4.556 -0.000 0.000 0.301 106 H C 2.094 177.449 175.328 0.045 0.000 1.082 106 H CA 1.336 57.415 56.048 0.051 0.000 1.342 106 H CB 0.139 29.913 29.762 0.020 0.000 1.389 106 H HN 0.349 nan 8.280 nan 0.000 0.511 107 I N 0.552 121.218 120.570 0.160 0.000 2.226 107 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 107 I C 2.679 178.856 176.117 0.099 0.000 1.100 107 I CA 0.679 62.075 61.300 0.160 0.000 1.374 107 I CB -1.257 36.818 38.000 0.124 0.000 1.057 107 I HN 0.010 nan 8.210 nan 0.000 0.413 108 V N 1.587 121.471 119.914 -0.050 0.000 2.233 108 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 108 V C 2.876 178.962 176.094 -0.015 0.000 1.050 108 V CA 2.179 64.405 62.300 -0.123 0.000 1.010 108 V CB -1.359 30.170 31.823 -0.489 0.000 0.637 108 V HN 0.476 nan 8.190 nan 0.000 0.444 109 A N 0.807 123.585 122.820 -0.070 0.000 1.877 109 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 109 A C 2.157 179.815 177.584 0.124 0.000 1.186 109 A CA 2.288 54.360 52.037 0.057 0.000 0.620 109 A CB -0.670 18.401 19.000 0.119 0.000 0.822 109 A HN 0.664 nan 8.150 nan 0.000 0.443 110 L N -2.670 118.656 121.223 0.172 0.000 2.093 110 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 110 L C 2.364 179.344 176.870 0.183 0.000 1.085 110 L CA 2.309 57.269 54.840 0.201 0.000 0.755 110 L CB -1.437 40.793 42.059 0.284 0.000 0.904 110 L HN 0.368 nan 8.230 nan 0.000 0.435 111 Y N 0.921 121.274 120.300 0.089 0.000 2.089 111 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 111 Y C 2.671 178.602 175.900 0.052 0.000 1.139 111 Y CA 2.209 60.347 58.100 0.064 0.000 1.123 111 Y CB -0.500 37.983 38.460 0.038 0.000 0.980 111 Y HN 0.328 nan 8.280 nan 0.000 0.493 112 Q N 0.037 119.854 119.800 0.029 0.000 2.096 112 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 112 Q C 2.076 178.036 176.000 -0.068 0.000 0.982 112 Q CA 1.588 57.361 55.803 -0.050 0.000 0.850 112 Q CB -0.329 28.458 28.738 0.081 0.000 0.901 112 Q HN 0.577 nan 8.270 nan 0.000 0.422 113 N N 0.345 119.043 118.700 -0.003 0.000 2.142 113 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 113 N C 1.752 177.262 175.510 0.001 0.000 1.023 113 N CA 1.238 54.296 53.050 0.014 0.000 0.852 113 N CB -0.090 38.421 38.487 0.040 0.000 0.998 113 N HN 0.218 nan 8.380 nan 0.000 0.424 114 A N 1.259 124.060 122.820 -0.032 0.000 1.898 114 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 114 A C 2.252 179.801 177.584 -0.058 0.000 1.181 114 A CA 0.872 52.892 52.037 -0.029 0.000 0.620 114 A CB -0.672 18.305 19.000 -0.038 0.000 0.819 114 A HN 0.199 nan 8.150 nan 0.000 0.442 115 L N 0.130 121.234 121.223 -0.200 0.000 2.017 115 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 115 L C 1.720 178.531 176.870 -0.098 0.000 1.073 115 L CA 2.452 57.162 54.840 -0.216 0.000 0.745 115 L CB -0.621 41.195 42.059 -0.404 0.000 0.894 115 L HN 0.340 nan 8.230 nan 0.000 0.432 116 D N -1.715 118.647 120.400 -0.062 0.000 2.117 116 D HA -0.244 4.395 4.640 -0.000 0.000 0.197 116 D C 2.049 178.355 176.300 0.010 0.000 0.987 116 D CA 1.578 55.567 54.000 -0.018 0.000 0.829 116 D CB -0.218 40.585 40.800 0.005 0.000 0.961 116 D HN 0.553 nan 8.370 nan 0.000 0.460 117 H N 0.573 119.610 119.070 -0.054 0.000 2.352 117 H HA -0.009 4.547 4.556 -0.000 0.000 0.299 117 H C 2.106 177.406 175.328 -0.046 0.000 1.097 117 H CA 1.269 57.291 56.048 -0.044 0.000 1.311 117 H CB -0.377 29.358 29.762 -0.045 0.000 1.377 117 H HN 0.062 nan 8.280 nan 0.000 0.504 118 L N -0.165 120.990 121.223 -0.113 0.000 2.156 118 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 118 L C 2.474 179.262 176.870 -0.137 0.000 1.095 118 L CA 1.168 55.913 54.840 -0.158 0.000 0.770 118 L CB -0.350 41.667 42.059 -0.069 0.000 0.914 118 L HN 0.426 nan 8.230 nan 0.000 0.439 119 Q N -0.071 119.669 119.800 -0.099 0.000 2.172 119 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 119 Q C 2.035 177.987 176.000 -0.080 0.000 0.964 119 Q CA 1.595 57.354 55.803 -0.074 0.000 0.855 119 Q CB 0.123 28.831 28.738 -0.050 0.000 0.918 119 Q HN 0.648 nan 8.270 nan 0.000 0.444 120 E N -0.775 119.365 120.200 -0.101 0.000 2.140 120 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 120 E C 0.759 177.287 176.600 -0.120 0.000 0.973 120 E CA 0.169 56.515 56.400 -0.090 0.000 0.829 120 E CB -0.036 29.625 29.700 -0.066 0.000 0.781 120 E HN 0.075 nan 8.360 nan 0.000 0.466 121 C N 0.000 119.177 119.300 -0.206 0.000 2.653 121 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 121 C CA 0.000 58.897 59.018 -0.201 0.000 1.963 121 C CB 0.000 27.537 27.740 -0.338 0.000 2.134 121 C HN 0.000 nan 8.230 nan 0.000 0.568