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 3plx_1_B DATA FIRST_RESID 26 DATA SEQUENCE ISIDEKLLQA SGILEYEKVQ VVNVNNGARF ETYTIATQEE GVVCLNGAAA DATA SEQUENCE RLAEVGDKVI IMSYADFNEE EAKTFKPKVV FVDENNTATK ITNYEKHGAI 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 26 I HA 0.000 nan 4.170 nan 0.000 0.288 26 I C 0.000 176.078 176.117 -0.065 0.000 1.063 26 I CA 0.000 61.262 61.300 -0.063 0.000 1.566 26 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 27 S N 7.894 123.571 115.700 -0.039 0.000 2.452 27 S HA 0.670 5.138 4.470 -0.002 0.000 0.284 27 S C -0.375 174.210 174.600 -0.025 0.000 1.171 27 S CA -0.263 57.920 58.200 -0.028 0.000 1.064 27 S CB 0.726 63.918 63.200 -0.013 0.000 0.967 27 S HN 0.379 nan 8.310 nan 0.000 0.484 28 I N 2.042 122.592 120.570 -0.033 0.000 2.533 28 I HA 0.221 4.390 4.170 -0.002 0.000 0.290 28 I C -0.323 175.775 176.117 -0.032 0.000 1.056 28 I CA -0.969 60.312 61.300 -0.031 0.000 1.057 28 I CB 1.822 39.799 38.000 -0.038 0.000 1.240 28 I HN 0.429 nan 8.210 nan 0.000 0.423 29 D N 5.432 125.818 120.400 -0.024 0.000 2.662 29 D HA -0.135 4.504 4.640 -0.002 0.000 0.233 29 D C 1.392 177.675 176.300 -0.029 0.000 1.129 29 D CA 0.587 54.574 54.000 -0.022 0.000 0.851 29 D CB 0.911 41.701 40.800 -0.017 0.000 1.152 29 D HN 0.709 nan 8.370 nan 0.000 0.507 30 E N 3.365 123.547 120.200 -0.029 0.000 2.209 30 E HA -0.268 4.081 4.350 -0.002 0.000 0.196 30 E C 1.203 177.786 176.600 -0.028 0.000 0.993 30 E CA 0.974 57.354 56.400 -0.033 0.000 0.819 30 E CB -0.077 29.605 29.700 -0.030 0.000 0.745 30 E HN 0.484 nan 8.360 nan 0.000 0.477 31 K N 0.631 121.018 120.400 -0.022 0.000 2.097 31 K HA -0.061 4.258 4.320 -0.002 0.000 0.206 31 K C 2.188 178.774 176.600 -0.024 0.000 1.049 31 K CA 1.356 57.632 56.287 -0.019 0.000 0.933 31 K CB -0.092 32.399 32.500 -0.014 0.000 0.717 31 K HN 0.210 nan 8.250 nan 0.000 0.442 32 L N 0.605 121.811 121.223 -0.028 0.000 2.179 32 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 32 L C 2.200 179.045 176.870 -0.042 0.000 1.096 32 L CA 0.649 55.468 54.840 -0.036 0.000 0.779 32 L CB -0.334 41.703 42.059 -0.037 0.000 0.922 32 L HN 0.157 nan 8.230 nan 0.000 0.443 33 L N -0.325 120.874 121.223 -0.041 0.000 2.046 33 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 33 L C 2.726 179.575 176.870 -0.035 0.000 1.077 33 L CA 1.135 55.949 54.840 -0.043 0.000 0.747 33 L CB -0.462 41.567 42.059 -0.051 0.000 0.896 33 L HN 0.298 nan 8.230 nan 0.000 0.432 34 Q N 0.654 120.436 119.800 -0.031 0.000 2.061 34 Q HA -0.201 4.138 4.340 -0.002 0.000 0.204 34 Q C 2.147 178.133 176.000 -0.023 0.000 0.984 34 Q CA 2.372 58.161 55.803 -0.023 0.000 0.846 34 Q CB -0.375 28.352 28.738 -0.019 0.000 0.902 34 Q HN 0.398 nan 8.270 nan 0.000 0.421 35 A N -0.039 122.764 122.820 -0.028 0.000 1.933 35 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 35 A C 2.227 179.785 177.584 -0.042 0.000 1.175 35 A CA 2.085 54.103 52.037 -0.032 0.000 0.628 35 A CB -0.817 18.163 19.000 -0.034 0.000 0.814 35 A HN 0.616 nan 8.150 nan 0.000 0.444 36 S N -2.281 113.390 115.700 -0.049 0.000 2.528 36 S HA 0.375 4.844 4.470 -0.002 0.000 0.219 36 S C 1.436 176.018 174.600 -0.031 0.000 0.985 36 S CA 1.040 59.205 58.200 -0.059 0.000 0.914 36 S CB -0.209 62.947 63.200 -0.074 0.000 0.776 36 S HN 1.921 nan 8.310 nan 0.000 0.526 37 G N 1.305 110.094 108.800 -0.019 0.000 2.153 37 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.252 37 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.252 37 G C -0.044 174.857 174.900 0.001 0.000 0.994 37 G CA 0.280 45.380 45.100 0.001 0.000 0.698 37 G HN 0.608 nan 8.290 nan 0.000 0.521 38 I N 1.014 121.575 120.570 -0.015 0.000 2.371 38 I HA 0.333 4.502 4.170 -0.002 0.000 0.290 38 I C 1.165 177.271 176.117 -0.019 0.000 1.028 38 I CA -0.689 60.603 61.300 -0.014 0.000 1.345 38 I CB 0.897 38.881 38.000 -0.026 0.000 1.407 38 I HN -0.022 nan 8.210 nan 0.000 0.501 39 L N 5.385 126.602 121.223 -0.009 0.000 2.418 39 L HA 0.245 4.584 4.340 -0.002 0.000 0.265 39 L C 0.729 177.565 176.870 -0.057 0.000 1.143 39 L CA -0.399 54.429 54.840 -0.021 0.000 0.809 39 L CB 0.628 42.691 42.059 0.007 0.000 1.124 39 L HN 0.615 nan 8.230 nan 0.000 0.456 40 E N 1.343 121.461 120.200 -0.137 0.000 2.414 40 E HA -0.109 4.240 4.350 -0.002 0.000 0.263 40 E C -0.724 175.688 176.600 -0.314 0.000 1.000 40 E CA 0.067 56.254 56.400 -0.355 0.000 0.914 40 E CB 0.200 29.566 29.700 -0.557 0.000 0.948 40 E HN 0.467 nan 8.360 nan 0.000 0.444 41 Y N -0.430 119.949 120.300 0.130 0.000 4.936 41 Y HA -0.289 4.259 4.550 -0.003 0.000 0.260 41 Y C 0.310 176.274 175.900 0.107 0.000 0.928 41 Y CA 1.042 59.222 58.100 0.134 0.000 1.869 41 Y CB -2.128 36.339 38.460 0.011 0.000 1.344 41 Y HN 0.680 nan 8.280 nan 0.000 0.521 42 E N 2.202 122.504 120.200 0.169 0.000 2.373 42 E HA 0.186 4.535 4.350 -0.002 0.000 0.267 42 E C 0.420 177.118 176.600 0.162 0.000 1.032 42 E CA -0.520 55.957 56.400 0.128 0.000 0.889 42 E CB 0.596 30.336 29.700 0.067 0.000 0.984 42 E HN 0.233 nan 8.360 nan 0.000 0.425 43 K N 3.283 123.768 120.400 0.142 0.000 2.412 43 K HA 0.128 4.447 4.320 -0.002 0.000 0.281 43 K C -0.781 175.888 176.600 0.115 0.000 1.027 43 K CA -0.370 56.006 56.287 0.148 0.000 0.989 43 K CB 0.432 33.003 32.500 0.119 0.000 0.935 43 K HN 0.354 nan 8.250 nan 0.000 0.475 44 V N 1.043 121.013 119.914 0.094 0.000 2.876 44 V HA 0.380 4.498 4.120 -0.002 0.000 0.312 44 V C -0.966 175.134 176.094 0.011 0.000 1.085 44 V CA -1.144 61.185 62.300 0.049 0.000 0.945 44 V CB 1.624 33.443 31.823 -0.006 0.000 1.017 44 V HN 0.886 nan 8.190 nan 0.000 0.428 45 Q N 1.804 121.622 119.800 0.031 0.000 2.256 45 Q HA 0.692 5.031 4.340 -0.002 0.000 0.254 45 Q C -1.518 174.364 176.000 -0.197 0.000 0.916 45 Q CA -0.528 55.245 55.803 -0.049 0.000 0.932 45 Q CB 1.897 30.704 28.738 0.116 0.000 1.207 45 Q HN 0.811 nan 8.270 nan 0.000 0.426 46 V N 5.020 124.640 119.914 -0.490 0.000 2.487 46 V HA 0.495 4.614 4.120 -0.002 0.000 0.298 46 V C -0.360 175.434 176.094 -0.499 0.000 1.028 46 V CA -0.734 61.217 62.300 -0.581 0.000 0.860 46 V CB 1.534 32.764 31.823 -0.989 0.000 0.991 46 V HN 0.665 nan 8.190 nan 0.000 0.427 47 V N 1.456 121.247 119.914 -0.205 0.000 2.735 47 V HA 0.716 4.835 4.120 -0.002 0.000 0.310 47 V C -0.588 175.505 176.094 -0.001 0.000 1.061 47 V CA -0.717 61.542 62.300 -0.069 0.000 0.913 47 V CB 2.150 33.960 31.823 -0.022 0.000 1.005 47 V HN 0.760 nan 8.190 nan 0.000 0.428 48 N N 2.945 121.682 118.700 0.061 0.000 2.469 48 N HA 0.356 5.095 4.740 -0.002 0.000 0.253 48 N C 0.599 176.141 175.510 0.054 0.000 0.970 48 N CA -0.294 52.801 53.050 0.075 0.000 0.940 48 N CB 1.872 40.432 38.487 0.123 0.000 1.128 48 N HN 0.589 nan 8.380 nan 0.000 0.503 49 V N 3.963 123.902 119.914 0.041 0.000 2.427 49 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 49 V C 1.585 177.701 176.094 0.036 0.000 1.051 49 V CA 1.483 63.805 62.300 0.037 0.000 1.048 49 V CB -0.539 31.305 31.823 0.033 0.000 0.666 49 V HN 0.616 nan 8.190 nan 0.000 0.456 50 N N 1.798 120.520 118.700 0.037 0.000 2.106 50 N HA -0.136 4.603 4.740 -0.002 0.000 0.188 50 N C 1.446 176.976 175.510 0.033 0.000 1.029 50 N CA 1.695 54.764 53.050 0.033 0.000 0.848 50 N CB -0.328 38.177 38.487 0.031 0.000 1.007 50 N HN 0.747 nan 8.380 nan 0.000 0.423 51 N N -1.664 117.060 118.700 0.041 0.000 2.171 51 N HA 0.183 4.922 4.740 -0.002 0.000 0.212 51 N C 0.908 176.445 175.510 0.044 0.000 1.184 51 N CA 0.579 53.652 53.050 0.038 0.000 0.888 51 N CB 0.333 38.842 38.487 0.037 0.000 1.038 51 N HN 0.176 nan 8.380 nan 0.000 0.517 52 G N -0.458 108.372 108.800 0.050 0.000 2.184 52 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.264 52 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.264 52 G C 0.375 175.316 174.900 0.070 0.000 0.975 52 G CA 0.291 45.422 45.100 0.052 0.000 0.642 52 G HN 0.842 nan 8.290 nan 0.000 0.536 53 A N -0.138 122.739 122.820 0.094 0.000 2.483 53 A HA 0.681 5.000 4.320 -0.002 0.000 0.238 53 A C 0.759 178.450 177.584 0.178 0.000 1.070 53 A CA 0.629 52.751 52.037 0.141 0.000 0.770 53 A CB 0.264 19.366 19.000 0.170 0.000 1.008 53 A HN 0.670 nan 8.150 nan 0.000 0.497 54 R N 0.483 121.104 120.500 0.201 0.000 2.538 54 R HA 0.616 4.954 4.340 -0.002 0.000 0.292 54 R C -1.342 175.107 176.300 0.248 0.000 1.008 54 R CA -0.281 55.904 56.100 0.141 0.000 0.896 54 R CB 1.717 32.058 30.300 0.069 0.000 1.187 54 R HN 0.807 nan 8.270 nan 0.000 0.440 55 F N -1.398 118.567 119.950 0.025 0.000 2.711 55 F HA 0.584 5.110 4.527 -0.002 0.000 0.313 55 F C -1.123 174.697 175.800 0.033 0.000 1.141 55 F CA -1.246 56.768 58.000 0.023 0.000 0.941 55 F CB 1.673 40.682 39.000 0.015 0.000 1.349 55 F HN 0.238 nan 8.300 nan 0.000 0.464 56 E N 0.602 120.916 120.200 0.189 0.000 2.227 56 E HA 0.635 4.983 4.350 -0.002 0.000 0.268 56 E C -0.947 175.787 176.600 0.223 0.000 0.907 56 E CA -0.909 55.551 56.400 0.099 0.000 0.786 56 E CB 2.467 32.220 29.700 0.088 0.000 1.191 56 E HN 0.787 nan 8.360 nan 0.000 0.411 57 T N 0.595 115.244 114.554 0.158 0.000 2.630 57 T HA 0.466 4.815 4.350 -0.002 0.000 0.300 57 T C -1.973 172.836 174.700 0.180 0.000 1.261 57 T CA -0.603 61.604 62.100 0.178 0.000 1.060 57 T CB 0.533 69.502 68.868 0.170 0.000 1.670 57 T HN 0.463 nan 8.240 nan 0.000 0.473 58 Y N -0.233 120.134 120.300 0.112 0.000 2.602 58 Y HA 0.782 5.331 4.550 -0.001 0.000 0.342 58 Y C 0.095 176.050 175.900 0.091 0.000 1.029 58 Y CA -0.900 57.261 58.100 0.102 0.000 1.080 58 Y CB 0.778 39.318 38.460 0.133 0.000 1.284 58 Y HN 0.689 nan 8.280 nan 0.000 0.485 59 T N 0.390 115.057 114.554 0.188 0.000 2.922 59 T HA 0.716 5.064 4.350 -0.002 0.000 0.285 59 T C -0.534 174.199 174.700 0.055 0.000 1.005 59 T CA -0.539 61.580 62.100 0.031 0.000 1.061 59 T CB 0.852 69.714 68.868 -0.009 0.000 1.007 59 T HN 0.662 nan 8.240 nan 0.000 0.502 60 I N 1.468 122.016 120.570 -0.036 0.000 2.498 60 I HA 0.567 4.736 4.170 -0.002 0.000 0.290 60 I C 0.313 176.373 176.117 -0.095 0.000 1.032 60 I CA -1.388 59.880 61.300 -0.053 0.000 1.073 60 I CB 1.944 39.981 38.000 0.062 0.000 1.251 60 I HN 0.923 nan 8.210 nan 0.000 0.426 61 A N 3.789 126.521 122.820 -0.147 0.000 2.327 61 A HA 0.680 4.999 4.320 -0.002 0.000 0.283 61 A C -0.136 177.421 177.584 -0.045 0.000 1.127 61 A CA -0.187 51.792 52.037 -0.096 0.000 0.810 61 A CB 0.987 19.918 19.000 -0.115 0.000 1.066 61 A HN 0.657 nan 8.150 nan 0.000 0.492 62 T N 0.575 115.110 114.554 -0.031 0.000 2.893 62 T HA 0.363 4.712 4.350 -0.002 0.000 0.293 62 T C 0.542 175.234 174.700 -0.013 0.000 1.027 62 T CA -0.450 61.642 62.100 -0.014 0.000 0.988 62 T CB 1.293 70.156 68.868 -0.007 0.000 1.043 62 T HN 0.664 nan 8.240 nan 0.000 0.461 63 Q N 1.231 121.028 119.800 -0.006 0.000 2.435 63 Q HA 0.081 4.420 4.340 -0.002 0.000 0.207 63 Q C 0.443 176.440 176.000 -0.004 0.000 0.956 63 Q CA 0.390 56.189 55.803 -0.006 0.000 0.917 63 Q CB 0.262 28.999 28.738 -0.001 0.000 0.997 63 Q HN 0.641 nan 8.270 nan 0.000 0.497 64 E N 2.185 122.383 120.200 -0.003 0.000 2.299 64 E HA -0.016 4.333 4.350 -0.002 0.000 0.272 64 E C -0.753 175.844 176.600 -0.004 0.000 1.043 64 E CA -0.104 56.295 56.400 -0.002 0.000 0.895 64 E CB 0.528 30.228 29.700 -0.000 0.000 1.011 64 E HN 0.070 nan 8.360 nan 0.000 0.432 65 E N 2.706 122.904 120.200 -0.003 0.000 2.344 65 E HA 0.137 4.486 4.350 -0.002 0.000 0.270 65 E C 0.635 177.233 176.600 -0.003 0.000 1.021 65 E CA 0.906 57.303 56.400 -0.004 0.000 0.887 65 E CB 0.426 30.125 29.700 -0.003 0.000 0.997 65 E HN 0.822 nan 8.360 nan 0.000 0.429 66 G N 2.747 111.545 108.800 -0.005 0.000 2.176 66 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.253 66 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.253 66 G C 0.146 175.044 174.900 -0.003 0.000 0.979 66 G CA 0.132 45.230 45.100 -0.003 0.000 0.641 66 G HN 0.511 nan 8.290 nan 0.000 0.530 67 V N 0.906 120.817 119.914 -0.005 0.000 2.555 67 V HA 0.494 4.613 4.120 -0.002 0.000 0.286 67 V C 0.509 176.600 176.094 -0.006 0.000 1.044 67 V CA -0.088 62.210 62.300 -0.004 0.000 1.026 67 V CB 1.695 33.515 31.823 -0.004 0.000 0.981 67 V HN 0.352 nan 8.190 nan 0.000 0.480 68 V N 5.131 125.043 119.914 -0.002 0.000 2.398 68 V HA 0.291 4.410 4.120 -0.002 0.000 0.282 68 V C -0.402 175.696 176.094 0.007 0.000 1.014 68 V CA -0.420 61.880 62.300 -0.001 0.000 0.838 68 V CB 1.469 33.292 31.823 0.001 0.000 1.018 68 V HN 0.982 nan 8.190 nan 0.000 0.432 69 C N 7.091 126.393 119.300 0.004 0.000 2.369 69 C HA 0.712 5.170 4.460 -0.002 0.000 0.322 69 C C -0.304 174.690 174.990 0.007 0.000 1.258 69 C CA -0.562 58.459 59.018 0.005 0.000 1.487 69 C CB 0.175 27.915 27.740 -0.000 0.000 2.165 69 C HN 0.844 nan 8.230 nan 0.000 0.483 70 L N 7.513 128.744 121.223 0.013 0.000 2.260 70 L HA 0.431 4.770 4.340 -0.002 0.000 0.289 70 L C 0.083 176.940 176.870 -0.022 0.000 1.057 70 L CA 0.059 54.905 54.840 0.010 0.000 0.811 70 L CB 0.451 42.526 42.059 0.026 0.000 1.184 70 L HN 0.727 nan 8.230 nan 0.000 0.429 71 N N 2.119 120.799 118.700 -0.035 0.000 2.477 71 N HA 0.565 5.304 4.740 -0.002 0.000 0.284 71 N C 0.484 175.964 175.510 -0.051 0.000 1.182 71 N CA 0.306 53.334 53.050 -0.037 0.000 0.949 71 N CB 1.935 40.404 38.487 -0.030 0.000 1.204 71 N HN 0.752 nan 8.380 nan 0.000 0.526 72 G N 0.659 109.436 108.800 -0.037 0.000 2.547 72 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.271 72 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.271 72 G C 0.871 175.733 174.900 -0.064 0.000 1.209 72 G CA 0.762 45.840 45.100 -0.037 0.000 0.959 72 G HN 0.741 nan 8.290 nan 0.000 0.563 73 A N -0.610 122.168 122.820 -0.070 0.000 1.972 73 A HA 0.294 4.613 4.320 -0.002 0.000 0.219 73 A C 2.968 180.445 177.584 -0.179 0.000 1.169 73 A CA 3.302 55.280 52.037 -0.098 0.000 0.635 73 A CB -0.948 18.005 19.000 -0.079 0.000 0.810 73 A HN 2.348 nan 8.150 nan 0.000 0.446 74 A N -0.222 122.457 122.820 -0.235 0.000 2.070 74 A HA 0.190 4.509 4.320 -0.002 0.000 0.220 74 A C 2.336 179.746 177.584 -0.290 0.000 1.159 74 A CA 1.670 53.445 52.037 -0.436 0.000 0.656 74 A CB -0.779 17.973 19.000 -0.414 0.000 0.800 74 A HN 1.056 nan 8.150 nan 0.000 0.453 75 A N 0.090 122.815 122.820 -0.158 0.000 2.024 75 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 75 A C 2.108 179.634 177.584 -0.097 0.000 1.164 75 A CA 1.371 53.350 52.037 -0.097 0.000 0.643 75 A CB -0.416 18.548 19.000 -0.061 0.000 0.806 75 A HN 0.566 nan 8.150 nan 0.000 0.451 76 R N -0.764 119.664 120.500 -0.120 0.000 2.323 76 R HA 0.174 4.513 4.340 -0.002 0.000 0.198 76 R C 0.618 176.855 176.300 -0.104 0.000 0.988 76 R CA 0.429 56.472 56.100 -0.095 0.000 1.041 76 R CB -0.166 30.081 30.300 -0.087 0.000 0.926 76 R HN 0.485 nan 8.270 nan 0.000 0.476 77 L N -0.403 120.725 121.223 -0.158 0.000 2.728 77 L HA 0.370 4.709 4.340 -0.002 0.000 0.238 77 L C 0.288 177.141 176.870 -0.030 0.000 1.143 77 L CA -0.358 54.404 54.840 -0.130 0.000 0.937 77 L CB 0.638 42.511 42.059 -0.309 0.000 1.225 77 L HN 0.002 nan 8.230 nan 0.000 0.507 78 A N -0.457 122.348 122.820 -0.025 0.000 2.610 78 A HA 0.751 5.070 4.320 -0.002 0.000 0.291 78 A C -1.250 176.338 177.584 0.006 0.000 1.086 78 A CA -0.602 51.447 52.037 0.019 0.000 0.677 78 A CB 1.836 20.870 19.000 0.058 0.000 1.278 78 A HN -0.060 nan 8.150 nan 0.000 0.414 79 E N 0.124 120.332 120.200 0.014 0.000 2.299 79 E HA 0.478 4.827 4.350 -0.002 0.000 0.265 79 E C -0.560 176.048 176.600 0.014 0.000 0.911 79 E CA -0.838 55.567 56.400 0.009 0.000 0.789 79 E CB 1.987 31.692 29.700 0.008 0.000 1.246 79 E HN 0.441 nan 8.360 nan 0.000 0.427 80 V N 1.407 121.327 119.914 0.010 0.000 2.644 80 V HA 0.180 4.299 4.120 -0.002 0.000 0.305 80 V C 1.485 177.586 176.094 0.013 0.000 1.053 80 V CA 2.028 64.335 62.300 0.011 0.000 1.186 80 V CB 0.134 31.961 31.823 0.007 0.000 0.895 80 V HN 1.047 nan 8.190 nan 0.000 0.490 81 G N 3.682 112.491 108.800 0.015 0.000 2.232 81 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.226 81 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.226 81 G C -0.043 174.869 174.900 0.019 0.000 0.996 81 G CA -0.010 45.099 45.100 0.015 0.000 0.626 81 G HN 0.675 nan 8.290 nan 0.000 0.509 82 D N 1.618 122.032 120.400 0.024 0.000 2.423 82 D HA 0.411 5.050 4.640 -0.002 0.000 0.238 82 D C 0.620 176.938 176.300 0.030 0.000 1.142 82 D CA 0.392 54.410 54.000 0.030 0.000 0.884 82 D CB 0.636 41.459 40.800 0.039 0.000 1.199 82 D HN 0.091 nan 8.370 nan 0.000 0.438 83 K N 1.172 121.590 120.400 0.030 0.000 2.227 83 K HA 0.370 4.689 4.320 -0.002 0.000 0.280 83 K C -0.311 176.306 176.600 0.028 0.000 1.041 83 K CA -0.639 55.665 56.287 0.027 0.000 0.905 83 K CB 1.309 33.826 32.500 0.028 0.000 1.068 83 K HN 0.301 nan 8.250 nan 0.000 0.470 84 V N 0.506 120.431 119.914 0.018 0.000 2.864 84 V HA 0.651 4.770 4.120 -0.002 0.000 0.314 84 V C -0.173 175.910 176.094 -0.019 0.000 1.073 84 V CA -1.105 61.199 62.300 0.007 0.000 0.956 84 V CB 1.889 33.720 31.823 0.012 0.000 1.023 84 V HN 0.574 nan 8.190 nan 0.000 0.435 85 I N 3.405 123.953 120.570 -0.036 0.000 2.406 85 I HA 0.538 4.707 4.170 -0.002 0.000 0.290 85 I C -0.845 175.222 176.117 -0.084 0.000 0.999 85 I CA -0.419 60.848 61.300 -0.055 0.000 1.124 85 I CB 1.896 39.875 38.000 -0.035 0.000 1.289 85 I HN 0.527 nan 8.210 nan 0.000 0.441 86 I N 6.961 127.474 120.570 -0.096 0.000 2.389 86 I HA 0.458 4.627 4.170 -0.002 0.000 0.288 86 I C -0.486 175.567 176.117 -0.107 0.000 0.999 86 I CA -0.235 61.002 61.300 -0.106 0.000 1.129 86 I CB 1.437 39.381 38.000 -0.093 0.000 1.288 86 I HN 0.436 nan 8.210 nan 0.000 0.444 87 M N 5.302 124.843 119.600 -0.099 0.000 2.464 87 M HA 0.472 4.951 4.480 -0.002 0.000 0.308 87 M C -0.426 175.788 176.300 -0.143 0.000 1.127 87 M CA -0.496 54.710 55.300 -0.158 0.000 0.913 87 M CB 2.534 35.025 32.600 -0.182 0.000 1.689 87 M HN 0.606 nan 8.290 nan 0.000 0.445 88 S N 1.296 116.869 115.700 -0.212 0.000 2.568 88 S HA 0.811 5.279 4.470 -0.002 0.000 0.302 88 S C -1.409 173.026 174.600 -0.274 0.000 1.082 88 S CA -0.631 57.505 58.200 -0.107 0.000 1.009 88 S CB 1.306 64.491 63.200 -0.026 0.000 1.069 88 S HN 0.595 nan 8.310 nan 0.000 0.500 89 Y N -0.166 120.158 120.300 0.040 0.000 2.570 89 Y HA 0.806 5.354 4.550 -0.003 0.000 0.345 89 Y C 0.313 176.221 175.900 0.013 0.000 1.014 89 Y CA -0.695 57.436 58.100 0.052 0.000 1.063 89 Y CB 2.366 40.849 38.460 0.038 0.000 1.272 89 Y HN 1.147 nan 8.280 nan 0.000 0.477 90 A N 0.759 123.681 122.820 0.171 0.000 2.587 90 A HA 0.667 4.986 4.320 -0.002 0.000 0.293 90 A C -1.924 175.592 177.584 -0.112 0.000 1.087 90 A CA -0.885 51.106 52.037 -0.076 0.000 0.692 90 A CB 1.341 20.149 19.000 -0.318 0.000 1.291 90 A HN 0.612 nan 8.150 nan 0.000 0.407 91 D N 0.351 120.584 120.400 -0.278 0.000 2.177 91 D HA 0.688 5.327 4.640 -0.002 0.000 0.247 91 D C -1.129 174.910 176.300 -0.435 0.000 1.063 91 D CA 0.663 54.554 54.000 -0.182 0.000 0.867 91 D CB 0.916 41.651 40.800 -0.108 0.000 1.168 91 D HN 0.288 nan 8.370 nan 0.000 0.445 92 F N 0.664 120.561 119.950 -0.088 0.000 2.588 92 F HA 0.246 4.772 4.527 -0.001 0.000 0.314 92 F C 0.655 176.427 175.800 -0.047 0.000 1.069 92 F CA -1.329 56.617 58.000 -0.089 0.000 0.931 92 F CB 1.284 40.212 39.000 -0.120 0.000 1.260 92 F HN 0.152 nan 8.300 nan 0.000 0.465 93 N N 0.023 118.812 118.700 0.148 0.000 2.399 93 N HA 0.104 4.843 4.740 -0.002 0.000 0.250 93 N C 0.327 175.898 175.510 0.103 0.000 1.272 93 N CA -0.375 52.731 53.050 0.094 0.000 0.928 93 N CB 0.494 39.017 38.487 0.060 0.000 1.158 93 N HN 0.707 nan 8.380 nan 0.000 0.463 94 E N -0.458 119.779 120.200 0.061 0.000 2.118 94 E HA -0.207 4.141 4.350 -0.002 0.000 0.195 94 E C 1.081 177.702 176.600 0.035 0.000 0.992 94 E CA 1.207 57.632 56.400 0.042 0.000 0.804 94 E CB -0.047 29.669 29.700 0.027 0.000 0.741 94 E HN 0.616 nan 8.360 nan 0.000 0.458 95 E N 0.925 121.151 120.200 0.043 0.000 2.046 95 E HA -0.176 4.172 4.350 -0.002 0.000 0.190 95 E C 1.960 178.589 176.600 0.047 0.000 0.982 95 E CA 0.863 57.285 56.400 0.037 0.000 0.800 95 E CB -0.189 29.533 29.700 0.037 0.000 0.756 95 E HN 0.273 nan 8.360 nan 0.000 0.449 96 E N 0.888 121.138 120.200 0.083 0.000 2.110 96 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 96 E C 1.952 178.571 176.600 0.032 0.000 0.988 96 E CA 1.136 57.609 56.400 0.121 0.000 0.804 96 E CB -0.095 29.751 29.700 0.243 0.000 0.745 96 E HN 0.251 nan 8.360 nan 0.000 0.458 97 A N 0.897 123.701 122.820 -0.026 0.000 1.933 97 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 97 A C 1.884 179.397 177.584 -0.118 0.000 1.175 97 A CA 1.545 53.456 52.037 -0.209 0.000 0.628 97 A CB -0.338 18.599 19.000 -0.106 0.000 0.814 97 A HN 0.101 nan 8.150 nan 0.000 0.444 98 K N -0.782 119.591 120.400 -0.045 0.000 2.152 98 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 98 K C 1.770 178.351 176.600 -0.032 0.000 1.048 98 K CA 1.802 58.069 56.287 -0.033 0.000 0.933 98 K CB -0.233 32.259 32.500 -0.014 0.000 0.721 98 K HN 0.737 nan 8.250 nan 0.000 0.447 99 T N -2.511 112.036 114.554 -0.011 0.000 3.044 99 T HA 0.115 4.464 4.350 -0.002 0.000 0.260 99 T C 0.199 174.900 174.700 0.002 0.000 1.019 99 T CA -0.622 61.475 62.100 -0.005 0.000 0.921 99 T CB -0.155 68.722 68.868 0.014 0.000 1.053 99 T HN -0.004 nan 8.240 nan 0.000 0.533 100 F N 3.339 123.182 119.950 -0.178 0.000 2.484 100 F HA 0.505 5.032 4.527 0.000 0.000 0.360 100 F C -0.118 175.599 175.800 -0.138 0.000 1.101 100 F CA -0.675 57.203 58.000 -0.203 0.000 1.251 100 F CB 0.622 39.308 39.000 -0.523 0.000 1.132 100 F HN -0.203 nan 8.300 nan 0.000 0.570 101 K N 7.598 127.453 120.400 -0.909 0.000 2.394 101 K HA 0.385 4.704 4.320 -0.002 0.000 0.260 101 K C -2.639 173.444 176.600 -0.862 0.000 0.967 101 K CA -2.149 53.772 56.287 -0.609 0.000 0.855 101 K CB 1.418 33.735 32.500 -0.305 0.000 1.101 101 K HN 0.343 nan 8.250 nan 0.000 0.433 102 P HA 0.113 nan 4.420 nan 0.000 0.269 102 P C -0.464 176.760 177.300 -0.127 0.000 1.215 102 P CA -0.400 62.634 63.100 -0.110 0.000 0.780 102 P CB 0.585 32.415 31.700 0.216 0.000 0.898 103 K N 1.590 121.936 120.400 -0.091 0.000 2.205 103 K HA 0.432 4.751 4.320 -0.002 0.000 0.279 103 K C -1.197 175.287 176.600 -0.192 0.000 1.027 103 K CA -0.335 55.877 56.287 -0.126 0.000 0.932 103 K CB 0.355 32.813 32.500 -0.069 0.000 1.032 103 K HN 0.134 nan 8.250 nan 0.000 0.466 104 V N 4.555 124.304 119.914 -0.275 0.000 2.588 104 V HA 0.437 4.556 4.120 -0.002 0.000 0.304 104 V C -0.958 174.912 176.094 -0.374 0.000 1.042 104 V CA -1.021 61.026 62.300 -0.421 0.000 0.877 104 V CB 1.903 33.330 31.823 -0.659 0.000 0.996 104 V HN 0.492 nan 8.190 nan 0.000 0.425 105 V N 5.049 124.706 119.914 -0.428 0.000 2.448 105 V HA 0.560 4.678 4.120 -0.002 0.000 0.295 105 V C -0.716 175.111 176.094 -0.446 0.000 1.025 105 V CA -0.452 61.672 62.300 -0.295 0.000 0.859 105 V CB 1.456 33.180 31.823 -0.164 0.000 0.988 105 V HN 0.665 nan 8.190 nan 0.000 0.431 106 F N 4.035 123.944 119.950 -0.069 0.000 2.458 106 F HA 0.802 5.328 4.527 -0.002 0.000 0.330 106 F C 0.281 176.058 175.800 -0.039 0.000 1.082 106 F CA -0.716 57.252 58.000 -0.053 0.000 0.995 106 F CB 2.039 41.007 39.000 -0.052 0.000 1.170 106 F HN 0.417 nan 8.300 nan 0.000 0.478 107 V N -1.443 118.557 119.914 0.143 0.000 3.102 107 V HA 0.719 4.838 4.120 -0.002 0.000 0.312 107 V C -1.051 175.083 176.094 0.066 0.000 1.135 107 V CA -0.978 61.365 62.300 0.072 0.000 1.022 107 V CB 1.838 33.677 31.823 0.027 0.000 1.056 107 V HN 0.714 nan 8.190 nan 0.000 0.436 108 D N 0.740 121.164 120.400 0.039 0.000 2.507 108 D HA 0.222 4.860 4.640 -0.002 0.000 0.280 108 D C 1.081 177.394 176.300 0.023 0.000 1.219 108 D CA 0.186 54.203 54.000 0.029 0.000 1.085 108 D CB 0.225 41.035 40.800 0.018 0.000 1.134 108 D HN 0.733 nan 8.370 nan 0.000 0.583 109 E N -0.370 119.840 120.200 0.017 0.000 2.338 109 E HA -0.172 4.177 4.350 -0.002 0.000 0.197 109 E C 0.113 176.720 176.600 0.011 0.000 1.007 109 E CA 0.697 57.106 56.400 0.015 0.000 0.849 109 E CB -0.519 29.188 29.700 0.012 0.000 0.774 109 E HN 0.365 nan 8.360 nan 0.000 0.506 110 N N 1.366 120.072 118.700 0.010 0.000 2.235 110 N HA 0.020 4.758 4.740 -0.002 0.000 0.209 110 N C -0.348 175.166 175.510 0.006 0.000 1.122 110 N CA 0.015 53.069 53.050 0.007 0.000 0.845 110 N CB 0.167 38.657 38.487 0.006 0.000 1.004 110 N HN 0.092 nan 8.380 nan 0.000 0.499 111 N N 0.105 118.810 118.700 0.008 0.000 2.741 111 N HA -0.132 4.607 4.740 -0.002 0.000 0.250 111 N C -0.846 174.666 175.510 0.003 0.000 1.115 111 N CA 0.887 53.939 53.050 0.005 0.000 0.724 111 N CB -1.823 36.664 38.487 0.000 0.000 1.090 111 N HN 0.157 nan 8.380 nan 0.000 0.558 112 T N 0.424 114.982 114.554 0.007 0.000 2.817 112 T HA 0.562 4.911 4.350 -0.002 0.000 0.293 112 T C 0.836 175.544 174.700 0.014 0.000 0.964 112 T CA -0.066 62.038 62.100 0.007 0.000 1.085 112 T CB 1.453 70.324 68.868 0.006 0.000 0.921 112 T HN 0.371 nan 8.240 nan 0.000 0.502 113 A N 2.908 125.734 122.820 0.010 0.000 2.546 113 A HA 0.342 4.661 4.320 -0.002 0.000 0.243 113 A C 1.493 179.095 177.584 0.031 0.000 1.063 113 A CA 0.150 52.199 52.037 0.020 0.000 0.757 113 A CB -0.093 18.911 19.000 0.008 0.000 0.991 113 A HN 0.994 nan 8.150 nan 0.000 0.503 114 T N -0.891 113.697 114.554 0.056 0.000 2.969 114 T HA 0.312 4.661 4.350 -0.002 0.000 0.250 114 T C 0.381 175.110 174.700 0.048 0.000 1.021 114 T CA 0.530 62.656 62.100 0.043 0.000 1.003 114 T CB -0.023 68.867 68.868 0.037 0.000 1.040 114 T HN 0.717 nan 8.240 nan 0.000 0.492 115 K N 0.510 120.972 120.400 0.104 0.000 2.561 115 K HA 0.602 4.921 4.320 -0.002 0.000 0.254 115 K C -2.215 174.470 176.600 0.142 0.000 0.942 115 K CA -0.854 55.503 56.287 0.117 0.000 0.818 115 K CB 1.958 34.527 32.500 0.116 0.000 1.306 115 K HN 0.218 nan 8.250 nan 0.000 0.435 116 I N 3.004 123.615 120.570 0.068 0.000 2.468 116 I HA 0.319 4.488 4.170 -0.002 0.000 0.285 116 I C -0.346 175.774 176.117 0.006 0.000 1.039 116 I CA -0.531 60.781 61.300 0.020 0.000 1.074 116 I CB 2.179 40.174 38.000 -0.007 0.000 1.228 116 I HN 0.703 nan 8.210 nan 0.000 0.436 117 T N 3.945 118.489 114.554 -0.017 0.000 2.645 117 T HA 0.496 4.845 4.350 -0.002 0.000 0.300 117 T C -1.535 173.109 174.700 -0.093 0.000 1.210 117 T CA -0.663 61.416 62.100 -0.035 0.000 1.034 117 T CB 1.690 70.557 68.868 -0.002 0.000 1.537 117 T HN 0.556 nan 8.240 nan 0.000 0.492 118 N N -0.133 118.513 118.700 -0.089 0.000 2.314 118 N HA 0.495 5.234 4.740 -0.002 0.000 0.304 118 N C -1.460 174.010 175.510 -0.067 0.000 1.073 118 N CA -0.564 52.415 53.050 -0.117 0.000 0.822 118 N CB 1.061 39.476 38.487 -0.120 0.000 1.280 118 N HN 0.536 nan 8.380 nan 0.000 0.489 119 Y N 0.951 121.205 120.300 -0.075 0.000 2.712 119 Y HA -0.042 4.507 4.550 -0.003 0.000 0.333 119 Y C 1.048 176.907 175.900 -0.069 0.000 1.225 119 Y CA 0.452 58.522 58.100 -0.050 0.000 1.499 119 Y CB 0.539 38.963 38.460 -0.060 0.000 1.288 119 Y HN 0.353 nan 8.280 nan 0.000 0.575 120 E N 2.443 122.747 120.200 0.173 0.000 2.405 120 E HA 0.219 4.568 4.350 -0.002 0.000 0.249 120 E C -0.710 175.901 176.600 0.018 0.000 1.028 120 E CA -1.183 55.252 56.400 0.059 0.000 0.897 120 E CB 0.763 30.491 29.700 0.047 0.000 1.262 120 E HN 0.442 nan 8.360 nan 0.000 0.442 121 K N 0.124 120.496 120.400 -0.047 0.000 2.469 121 K HA -0.066 4.253 4.320 -0.002 0.000 0.274 121 K C -0.648 175.888 176.600 -0.108 0.000 0.983 121 K CA 0.528 56.706 56.287 -0.181 0.000 0.974 121 K CB -0.124 32.227 32.500 -0.249 0.000 0.913 121 K HN 0.526 nan 8.250 nan 0.000 0.493 122 H N 0.940 119.988 119.070 -0.035 0.000 2.839 122 H HA -0.171 4.384 4.556 -0.001 0.000 0.298 122 H C 0.789 176.103 175.328 -0.022 0.000 1.224 122 H CA 0.461 56.489 56.048 -0.032 0.000 1.144 122 H CB -1.792 27.963 29.762 -0.012 0.000 1.372 122 H HN 1.056 nan 8.280 nan 0.000 0.408 123 G N -1.285 107.514 108.800 -0.002 0.000 2.180 123 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.263 123 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.263 123 G C 0.603 175.647 174.900 0.239 0.000 0.989 123 G CA 0.381 45.497 45.100 0.026 0.000 0.692 123 G HN 1.292 nan 8.290 nan 0.000 0.526 124 A N -0.187 122.748 122.820 0.192 0.000 2.477 124 A HA 0.624 4.943 4.320 -0.002 0.000 0.246 124 A C 0.645 178.343 177.584 0.190 0.000 1.078 124 A CA 0.342 52.477 52.037 0.163 0.000 0.770 124 A CB 0.420 19.487 19.000 0.112 0.000 1.011 124 A HN 0.530 nan 8.150 nan 0.000 0.494 125 I N 0.000 120.640 120.570 0.117 0.000 2.984 125 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 125 I CA 0.000 61.340 61.300 0.067 0.000 1.566 125 I CB 0.000 38.038 38.000 0.063 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494