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 3ipz_1_A DATA FIRST_RESID 65 DATA SEQUENCE SALTPQLKDT LEKLVNSEKV VLFMKGTRDF PMCGFSNTVV QILKNLNVPF DATA SEQUENCE EDVNILENEM LRQGLKEYSN WPTFPQLYIG GEFFGGCDIT LEAFKTGELQ DATA SEQUENCE EEVEKAMCS 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 65 S HA 0.000 nan 4.470 nan 0.000 0.327 65 S C 0.000 174.604 174.600 0.006 0.000 1.055 65 S CA 0.000 58.203 58.200 0.006 0.000 1.107 65 S CB 0.000 63.206 63.200 0.010 0.000 0.593 66 A N 0.736 123.562 122.820 0.010 0.000 2.545 66 A HA 0.600 4.921 4.320 0.001 0.000 0.263 66 A C -0.463 177.128 177.584 0.011 0.000 1.202 66 A CA 0.235 52.278 52.037 0.009 0.000 0.959 66 A CB -0.369 18.637 19.000 0.010 0.000 1.124 66 A HN 1.277 nan 8.150 nan 0.000 0.543 67 L N -2.942 118.291 121.223 0.017 0.000 2.424 67 L HA 0.900 5.240 4.340 0.001 0.000 0.258 67 L C -0.426 176.455 176.870 0.018 0.000 0.995 67 L CA -0.434 54.416 54.840 0.018 0.000 0.821 67 L CB 0.983 43.064 42.059 0.037 0.000 1.383 67 L HN 0.114 nan 8.230 nan 0.000 0.410 68 T N -2.628 111.933 114.554 0.011 0.000 2.927 68 T HA 0.701 5.051 4.350 0.001 0.000 0.286 68 T C -2.203 172.506 174.700 0.014 0.000 1.040 68 T CA -1.960 60.147 62.100 0.011 0.000 1.010 68 T CB 1.761 70.631 68.868 0.004 0.000 1.177 68 T HN 0.516 nan 8.240 nan 0.000 0.546 69 P HA -0.097 nan 4.420 nan 0.000 0.218 69 P C 1.543 178.849 177.300 0.010 0.000 1.148 69 P CA 0.946 64.056 63.100 0.018 0.000 0.822 69 P CB 0.145 31.855 31.700 0.016 0.000 0.784 70 Q N -0.641 119.159 119.800 0.001 0.000 2.096 70 Q HA -0.049 4.291 4.340 0.001 0.000 0.197 70 Q C 2.006 177.993 176.000 -0.021 0.000 0.964 70 Q CA 1.247 57.045 55.803 -0.007 0.000 0.838 70 Q CB -1.216 27.517 28.738 -0.008 0.000 0.906 70 Q HN 0.143 nan 8.270 nan 0.000 0.444 71 L N 0.343 121.551 121.223 -0.025 0.000 2.012 71 L HA -0.224 4.117 4.340 0.001 0.000 0.210 71 L C 2.417 179.240 176.870 -0.078 0.000 1.073 71 L CA 1.847 56.657 54.840 -0.049 0.000 0.748 71 L CB -0.355 41.681 42.059 -0.039 0.000 0.891 71 L HN 0.305 nan 8.230 nan 0.000 0.431 72 K N -0.214 120.165 120.400 -0.035 0.000 2.063 72 K HA -0.254 4.067 4.320 0.001 0.000 0.208 72 K C 1.583 178.157 176.600 -0.042 0.000 1.048 72 K CA 2.157 58.434 56.287 -0.017 0.000 0.928 72 K CB -0.031 32.519 32.500 0.083 0.000 0.713 72 K HN 0.285 nan 8.250 nan 0.000 0.442 73 D N -0.538 119.852 120.400 -0.018 0.000 2.117 73 D HA -0.108 4.532 4.640 0.001 0.000 0.197 73 D C 1.661 177.934 176.300 -0.045 0.000 0.987 73 D CA 1.409 55.402 54.000 -0.012 0.000 0.829 73 D CB -0.114 40.686 40.800 -0.000 0.000 0.961 73 D HN 0.200 nan 8.370 nan 0.000 0.460 74 T N 0.208 114.723 114.554 -0.066 0.000 2.821 74 T HA -0.028 4.322 4.350 0.001 0.000 0.267 74 T C 2.039 176.662 174.700 -0.129 0.000 1.046 74 T CA 0.484 62.540 62.100 -0.075 0.000 1.139 74 T CB -0.154 68.676 68.868 -0.063 0.000 0.871 74 T HN 0.110 nan 8.240 nan 0.000 0.454 75 L N 0.777 121.858 121.223 -0.237 0.000 2.046 75 L HA -0.088 4.252 4.340 0.001 0.000 0.208 75 L C 2.772 179.413 176.870 -0.381 0.000 1.077 75 L CA 1.516 56.102 54.840 -0.424 0.000 0.747 75 L CB -0.571 40.997 42.059 -0.819 0.000 0.896 75 L HN 0.360 nan 8.230 nan 0.000 0.432 76 E N 0.846 120.889 120.200 -0.263 0.000 2.118 76 E HA -0.294 4.056 4.350 0.001 0.000 0.195 76 E C 2.234 178.828 176.600 -0.010 0.000 0.992 76 E CA 1.454 57.833 56.400 -0.036 0.000 0.804 76 E CB 0.092 29.837 29.700 0.075 0.000 0.741 76 E HN 0.327 nan 8.360 nan 0.000 0.458 77 K N 0.482 120.863 120.400 -0.031 0.000 2.057 77 K HA -0.108 4.212 4.320 0.001 0.000 0.206 77 K C 2.361 178.956 176.600 -0.007 0.000 1.050 77 K CA 0.825 57.108 56.287 -0.007 0.000 0.935 77 K CB -0.143 32.350 32.500 -0.011 0.000 0.715 77 K HN 0.210 nan 8.250 nan 0.000 0.439 78 L N 1.384 122.591 121.223 -0.027 0.000 2.012 78 L HA -0.160 4.181 4.340 0.001 0.000 0.210 78 L C 2.314 179.196 176.870 0.021 0.000 1.073 78 L CA 1.743 56.589 54.840 0.009 0.000 0.748 78 L CB -0.301 41.781 42.059 0.039 0.000 0.891 78 L HN 0.237 nan 8.230 nan 0.000 0.431 79 V N -3.232 116.669 119.914 -0.021 0.000 3.141 79 V HA -0.106 4.015 4.120 0.001 0.000 0.265 79 V C 1.503 177.638 176.094 0.068 0.000 1.126 79 V CA 1.531 63.814 62.300 -0.029 0.000 1.141 79 V CB -0.755 30.910 31.823 -0.264 0.000 0.743 79 V HN 0.471 nan 8.190 nan 0.000 0.492 80 N N 0.952 119.688 118.700 0.060 0.000 2.236 80 N HA 0.067 4.807 4.740 0.001 0.000 0.196 80 N C 1.813 177.352 175.510 0.049 0.000 1.114 80 N CA 0.957 54.052 53.050 0.074 0.000 0.859 80 N CB 0.661 39.194 38.487 0.077 0.000 0.982 80 N HN 0.761 nan 8.380 nan 0.000 0.493 81 S N -0.322 115.397 115.700 0.032 0.000 2.453 81 S HA 0.055 4.525 4.470 0.001 0.000 0.231 81 S C 0.628 175.239 174.600 0.018 0.000 1.005 81 S CA 0.657 58.869 58.200 0.019 0.000 0.949 81 S CB 0.358 63.562 63.200 0.008 0.000 0.774 81 S HN 0.053 nan 8.310 nan 0.000 0.510 82 E N -0.161 120.055 120.200 0.027 0.000 2.429 82 E HA 0.414 4.764 4.350 0.001 0.000 0.276 82 E C -0.042 176.588 176.600 0.051 0.000 0.953 82 E CA -0.858 55.559 56.400 0.028 0.000 0.787 82 E CB 1.202 30.911 29.700 0.015 0.000 1.307 82 E HN -0.108 nan 8.360 nan 0.000 0.458 83 K N -0.129 120.300 120.400 0.049 0.000 2.057 83 K HA 0.048 4.369 4.320 0.001 0.000 0.207 83 K C 0.703 177.345 176.600 0.070 0.000 1.049 83 K CA 0.924 57.244 56.287 0.056 0.000 0.931 83 K CB 0.095 32.619 32.500 0.039 0.000 0.714 83 K HN 0.198 nan 8.250 nan 0.000 0.440 84 V N 1.833 121.795 119.914 0.080 0.000 2.443 84 V HA 0.255 4.375 4.120 0.001 0.000 0.293 84 V C -0.621 175.546 176.094 0.123 0.000 1.021 84 V CA -0.851 61.506 62.300 0.095 0.000 0.848 84 V CB 2.102 33.973 31.823 0.081 0.000 0.998 84 V HN -0.230 nan 8.190 nan 0.000 0.424 85 V N 6.065 126.042 119.914 0.106 0.000 2.444 85 V HA 0.481 4.601 4.120 0.001 0.000 0.294 85 V C -0.397 175.671 176.094 -0.043 0.000 1.022 85 V CA -0.533 61.760 62.300 -0.012 0.000 0.850 85 V CB 2.074 33.825 31.823 -0.121 0.000 0.992 85 V HN 0.694 nan 8.190 nan 0.000 0.426 86 L N 5.518 126.696 121.223 -0.075 0.000 2.305 86 L HA 0.618 4.958 4.340 0.001 0.000 0.284 86 L C -1.348 175.447 176.870 -0.126 0.000 1.013 86 L CA -0.359 54.479 54.840 -0.002 0.000 0.819 86 L CB 1.292 43.407 42.059 0.093 0.000 1.227 86 L HN 0.529 nan 8.230 nan 0.000 0.417 87 F N 6.284 126.438 119.950 0.341 0.000 2.391 87 F HA 0.434 4.961 4.527 0.000 0.000 0.359 87 F C 0.711 176.706 175.800 0.323 0.000 1.122 87 F CA -0.483 57.700 58.000 0.305 0.000 1.120 87 F CB 1.272 40.537 39.000 0.441 0.000 1.142 87 F HN 0.460 nan 8.300 nan 0.000 0.483 88 M N 1.114 120.893 119.600 0.299 0.000 2.745 88 M HA 0.609 5.089 4.480 0.001 0.000 0.290 88 M C -1.563 174.820 176.300 0.138 0.000 1.262 88 M CA -1.153 54.299 55.300 0.253 0.000 0.795 88 M CB 2.226 34.949 32.600 0.204 0.000 1.758 88 M HN 0.211 nan 8.290 nan 0.000 0.461 89 K N 1.425 121.918 120.400 0.155 0.000 2.268 89 K HA 0.621 4.942 4.320 0.001 0.000 0.276 89 K C -0.024 176.634 176.600 0.096 0.000 1.080 89 K CA 0.281 56.629 56.287 0.101 0.000 0.910 89 K CB 0.935 33.511 32.500 0.127 0.000 1.163 89 K HN 0.938 nan 8.250 nan 0.000 0.465 90 G N 1.231 110.078 108.800 0.079 0.000 2.451 90 G HA2 -0.211 3.749 3.960 0.001 0.000 0.208 90 G HA3 -0.211 3.749 3.960 0.001 0.000 0.208 90 G C -0.730 174.235 174.900 0.108 0.000 1.248 90 G CA -0.528 44.630 45.100 0.097 0.000 0.989 90 G HN 0.518 nan 8.290 nan 0.000 0.559 91 T N -1.179 113.459 114.554 0.140 0.000 2.916 91 T HA 0.597 4.948 4.350 0.001 0.000 0.292 91 T C 1.712 176.469 174.700 0.095 0.000 1.064 91 T CA 0.718 62.893 62.100 0.126 0.000 1.011 91 T CB 1.568 70.541 68.868 0.175 0.000 1.152 91 T HN 1.152 nan 8.240 nan 0.000 0.510 92 R N 1.129 121.667 120.500 0.064 0.000 2.127 92 R HA -0.074 4.267 4.340 0.001 0.000 0.238 92 R C 0.639 176.900 176.300 -0.064 0.000 1.134 92 R CA 2.174 58.304 56.100 0.050 0.000 0.975 92 R CB -0.281 30.051 30.300 0.054 0.000 0.865 92 R HN 0.494 nan 8.270 nan 0.000 0.447 93 D N -0.317 119.977 120.400 -0.178 0.000 2.305 93 D HA 0.011 4.652 4.640 0.001 0.000 0.206 93 D C -0.203 175.571 176.300 -0.878 0.000 0.974 93 D CA 0.851 54.535 54.000 -0.526 0.000 0.871 93 D CB 0.255 40.653 40.800 -0.670 0.000 0.947 93 D HN 0.252 nan 8.370 nan 0.000 0.516 94 F N 1.414 121.376 119.950 0.019 0.000 2.622 94 F HA 0.265 4.793 4.527 0.000 0.000 0.338 94 F C -2.280 173.533 175.800 0.022 0.000 1.334 94 F CA -2.006 56.003 58.000 0.016 0.000 1.179 94 F CB 1.478 40.483 39.000 0.009 0.000 1.471 94 F HN -0.290 nan 8.300 nan 0.000 0.576 95 P HA 0.056 nan 4.420 nan 0.000 0.271 95 P C 0.477 177.830 177.300 0.088 0.000 1.226 95 P CA -0.080 63.075 63.100 0.092 0.000 0.765 95 P CB 1.217 32.950 31.700 0.055 0.000 0.835 96 M N 1.360 121.010 119.600 0.083 0.000 2.595 96 M HA 0.060 4.540 4.480 0.001 0.000 0.248 96 M C 0.933 177.247 176.300 0.022 0.000 1.119 96 M CA 0.377 55.711 55.300 0.057 0.000 1.079 96 M CB -0.660 31.973 32.600 0.056 0.000 1.472 96 M HN 0.371 nan 8.290 nan 0.000 0.501 97 C N -0.623 118.687 119.300 0.017 0.000 2.783 97 C HA 0.686 5.146 4.460 0.001 0.000 0.312 97 C C 1.874 176.810 174.990 -0.090 0.000 1.182 97 C CA -0.469 58.516 59.018 -0.055 0.000 1.432 97 C CB 1.144 28.880 27.740 -0.006 0.000 1.933 97 C HN 0.673 nan 8.230 nan 0.000 0.473 98 G N 1.992 110.645 108.800 -0.245 0.000 2.440 98 G HA2 -0.110 3.850 3.960 0.001 0.000 0.218 98 G HA3 -0.110 3.850 3.960 0.001 0.000 0.218 98 G C 1.161 176.033 174.900 -0.047 0.000 1.154 98 G CA 1.221 46.202 45.100 -0.198 0.000 0.767 98 G HN 0.826 nan 8.290 nan 0.000 0.552 99 F N 1.175 121.171 119.950 0.077 0.000 2.134 99 F HA -0.081 4.447 4.527 0.001 0.000 0.299 99 F C 3.147 179.001 175.800 0.091 0.000 1.097 99 F CA 0.843 58.897 58.000 0.090 0.000 1.264 99 F CB -0.190 38.884 39.000 0.124 0.000 1.001 99 F HN 0.075 nan 8.300 nan 0.000 0.479 100 S N 0.069 115.924 115.700 0.259 0.000 2.383 100 S HA -0.213 4.257 4.470 0.001 0.000 0.227 100 S C 1.680 176.348 174.600 0.113 0.000 1.026 100 S CA 1.458 59.774 58.200 0.193 0.000 0.981 100 S CB -0.522 62.784 63.200 0.177 0.000 0.818 100 S HN 0.376 nan 8.310 nan 0.000 0.472 101 N N 1.116 119.864 118.700 0.079 0.000 2.120 101 N HA -0.104 4.636 4.740 0.001 0.000 0.188 101 N C 1.573 177.094 175.510 0.018 0.000 1.024 101 N CA 1.991 55.064 53.050 0.038 0.000 0.852 101 N CB -0.485 38.013 38.487 0.018 0.000 1.003 101 N HN 0.241 nan 8.380 nan 0.000 0.424 102 T N -0.355 114.225 114.554 0.044 0.000 2.684 102 T HA -0.114 4.237 4.350 0.001 0.000 0.267 102 T C 1.922 176.583 174.700 -0.065 0.000 1.036 102 T CA 1.525 63.630 62.100 0.009 0.000 1.148 102 T CB -0.501 68.410 68.868 0.072 0.000 0.863 102 T HN 0.046 nan 8.240 nan 0.000 0.436 103 V N 1.082 120.974 119.914 -0.036 0.000 2.343 103 V HA -0.142 3.978 4.120 0.001 0.000 0.247 103 V C 2.672 178.644 176.094 -0.202 0.000 1.051 103 V CA 1.222 63.452 62.300 -0.116 0.000 1.036 103 V CB -0.765 31.030 31.823 -0.046 0.000 0.654 103 V HN 0.303 nan 8.190 nan 0.000 0.451 104 V N -0.300 119.540 119.914 -0.124 0.000 2.287 104 V HA -0.284 3.836 4.120 0.001 0.000 0.248 104 V C 2.664 178.675 176.094 -0.137 0.000 1.053 104 V CA 1.925 64.151 62.300 -0.124 0.000 1.027 104 V CB -0.682 31.159 31.823 0.029 0.000 0.646 104 V HN 0.523 nan 8.190 nan 0.000 0.447 105 Q N -0.714 119.018 119.800 -0.112 0.000 2.135 105 Q HA -0.140 4.200 4.340 0.001 0.000 0.204 105 Q C 2.242 178.108 176.000 -0.224 0.000 0.981 105 Q CA 1.469 57.200 55.803 -0.121 0.000 0.856 105 Q CB -0.527 28.156 28.738 -0.091 0.000 0.902 105 Q HN 0.486 nan 8.270 nan 0.000 0.425 106 I N 0.669 121.029 120.570 -0.350 0.000 2.127 106 I HA -0.256 3.914 4.170 0.001 0.000 0.241 106 I C 2.398 178.258 176.117 -0.428 0.000 1.075 106 I CA 1.175 62.106 61.300 -0.614 0.000 1.334 106 I CB -1.272 36.314 38.000 -0.691 0.000 1.040 106 I HN 0.188 nan 8.210 nan 0.000 0.405 107 L N 0.144 121.135 121.223 -0.387 0.000 2.131 107 L HA -0.209 4.131 4.340 0.001 0.000 0.210 107 L C 2.539 179.316 176.870 -0.155 0.000 1.092 107 L CA 1.316 55.929 54.840 -0.378 0.000 0.759 107 L CB -0.567 40.981 42.059 -0.852 0.000 0.903 107 L HN 0.253 nan 8.230 nan 0.000 0.435 108 K N -0.054 120.296 120.400 -0.084 0.000 2.103 108 K HA -0.167 4.154 4.320 0.001 0.000 0.204 108 K C 1.828 178.425 176.600 -0.004 0.000 1.052 108 K CA 1.447 57.750 56.287 0.026 0.000 0.945 108 K CB -0.188 32.333 32.500 0.034 0.000 0.722 108 K HN 0.236 nan 8.250 nan 0.000 0.443 109 N N 1.296 119.966 118.700 -0.050 0.000 2.104 109 N HA -0.144 4.596 4.740 0.001 0.000 0.190 109 N C 1.438 176.967 175.510 0.032 0.000 1.024 109 N CA 1.027 54.073 53.050 -0.006 0.000 0.853 109 N CB -0.047 38.428 38.487 -0.019 0.000 1.008 109 N HN 0.062 nan 8.380 nan 0.000 0.424 110 L N -0.246 120.986 121.223 0.015 0.000 2.610 110 L HA 0.105 4.445 4.340 0.001 0.000 0.232 110 L C 0.240 177.126 176.870 0.027 0.000 1.149 110 L CA 0.103 54.966 54.840 0.039 0.000 0.872 110 L CB -0.520 41.555 42.059 0.027 0.000 0.992 110 L HN 0.275 nan 8.230 nan 0.000 0.447 111 N N 0.250 118.969 118.700 0.031 0.000 2.725 111 N HA -0.157 4.583 4.740 0.001 0.000 0.249 111 N C -0.122 175.419 175.510 0.051 0.000 1.103 111 N CA 0.933 54.008 53.050 0.042 0.000 0.707 111 N CB -1.189 37.316 38.487 0.030 0.000 1.043 111 N HN 0.286 nan 8.380 nan 0.000 0.553 112 V N 0.212 120.163 119.914 0.063 0.000 2.439 112 V HA 0.609 4.729 4.120 0.001 0.000 0.282 112 V C -1.861 174.347 176.094 0.191 0.000 1.039 112 V CA -1.311 61.034 62.300 0.076 0.000 0.913 112 V CB 1.620 33.453 31.823 0.016 0.000 0.983 112 V HN -0.017 nan 8.190 nan 0.000 0.460 113 P HA 0.466 nan 4.420 nan 0.000 0.278 113 P C -1.173 176.268 177.300 0.235 0.000 1.238 113 P CA 0.059 63.236 63.100 0.128 0.000 0.794 113 P CB 0.937 32.656 31.700 0.031 0.000 0.955 114 F N -1.685 118.241 119.950 -0.040 0.000 2.713 114 F HA 0.671 5.198 4.527 0.001 0.000 0.311 114 F C -1.192 174.577 175.800 -0.053 0.000 1.141 114 F CA -1.651 56.321 58.000 -0.046 0.000 0.939 114 F CB 1.056 40.026 39.000 -0.051 0.000 1.325 114 F HN 0.161 nan 8.300 nan 0.000 0.453 115 E N 1.746 121.953 120.200 0.011 0.000 2.156 115 E HA 0.321 4.671 4.350 0.001 0.000 0.279 115 E C -1.649 174.946 176.600 -0.009 0.000 0.965 115 E CA -0.510 55.831 56.400 -0.097 0.000 0.789 115 E CB 0.913 30.567 29.700 -0.076 0.000 1.098 115 E HN 0.637 nan 8.360 nan 0.000 0.397 116 D N 3.260 123.623 120.400 -0.062 0.000 2.256 116 D HA 0.295 4.935 4.640 0.001 0.000 0.240 116 D C -0.778 175.505 176.300 -0.027 0.000 1.062 116 D CA -0.698 53.323 54.000 0.034 0.000 0.832 116 D CB 1.439 42.307 40.800 0.113 0.000 1.135 116 D HN 0.137 nan 8.370 nan 0.000 0.484 117 V N 2.595 122.481 119.914 -0.047 0.000 2.409 117 V HA 0.197 4.317 4.120 0.001 0.000 0.291 117 V C 0.148 176.294 176.094 0.087 0.000 1.020 117 V CA -1.009 61.298 62.300 0.010 0.000 0.848 117 V CB 1.365 33.193 31.823 0.009 0.000 0.990 117 V HN 0.580 nan 8.190 nan 0.000 0.430 118 N N 4.135 122.873 118.700 0.064 0.000 2.401 118 N HA 0.157 4.898 4.740 0.001 0.000 0.255 118 N C 0.494 176.009 175.510 0.009 0.000 1.110 118 N CA -0.444 52.634 53.050 0.046 0.000 0.949 118 N CB 1.205 39.715 38.487 0.038 0.000 1.110 118 N HN 0.651 nan 8.380 nan 0.000 0.490 119 I N 1.813 122.344 120.570 -0.064 0.000 3.812 119 I HA 0.117 4.287 4.170 0.001 0.000 0.320 119 I C 1.224 177.252 176.117 -0.148 0.000 1.276 119 I CA 0.437 61.628 61.300 -0.182 0.000 1.164 119 I CB -0.208 37.461 38.000 -0.552 0.000 1.009 119 I HN 0.411 nan 8.210 nan 0.000 0.431 120 L N 1.707 122.886 121.223 -0.073 0.000 2.554 120 L HA 0.115 4.455 4.340 0.001 0.000 0.226 120 L C 0.643 177.497 176.870 -0.027 0.000 1.137 120 L CA 0.555 55.371 54.840 -0.038 0.000 0.863 120 L CB -0.219 41.836 42.059 -0.007 0.000 0.985 120 L HN 0.500 nan 8.230 nan 0.000 0.451 121 E N -0.085 120.099 120.200 -0.027 0.000 3.898 121 E HA 0.240 4.590 4.350 0.001 0.000 0.219 121 E C -0.641 175.946 176.600 -0.021 0.000 1.207 121 E CA -0.269 56.120 56.400 -0.019 0.000 1.240 121 E CB 0.314 30.007 29.700 -0.011 0.000 1.239 121 E HN 0.045 nan 8.360 nan 0.000 0.422 122 N N 1.894 120.576 118.700 -0.030 0.000 4.614 122 N HA -0.060 4.680 4.740 0.001 0.000 0.158 122 N C 0.069 175.556 175.510 -0.039 0.000 1.311 122 N CA 0.034 53.066 53.050 -0.030 0.000 0.922 122 N CB 0.684 39.154 38.487 -0.028 0.000 1.696 122 N HN 0.128 nan 8.380 nan 0.000 0.871 123 E N 1.817 122.001 120.200 -0.027 0.000 2.106 123 E HA -0.099 4.251 4.350 0.001 0.000 0.192 123 E C 1.540 178.129 176.600 -0.018 0.000 0.984 123 E CA 0.810 57.198 56.400 -0.021 0.000 0.806 123 E CB 0.142 29.837 29.700 -0.009 0.000 0.750 123 E HN 0.712 nan 8.360 nan 0.000 0.458 124 M N 0.273 119.861 119.600 -0.020 0.000 2.108 124 M HA -0.201 4.279 4.480 0.001 0.000 0.261 124 M C 2.235 178.516 176.300 -0.032 0.000 1.066 124 M CA 1.181 56.469 55.300 -0.020 0.000 1.107 124 M CB -0.042 32.545 32.600 -0.021 0.000 1.356 124 M HN 0.140 nan 8.290 nan 0.000 0.406 125 L N 0.369 121.564 121.223 -0.048 0.000 2.017 125 L HA -0.186 4.155 4.340 0.001 0.000 0.208 125 L C 2.446 179.266 176.870 -0.083 0.000 1.073 125 L CA 1.902 56.694 54.840 -0.079 0.000 0.745 125 L CB -0.843 41.170 42.059 -0.078 0.000 0.894 125 L HN 0.295 nan 8.230 nan 0.000 0.432 126 R N -0.801 119.655 120.500 -0.075 0.000 2.082 126 R HA -0.212 4.128 4.340 0.001 0.000 0.234 126 R C 2.346 178.718 176.300 0.120 0.000 1.136 126 R CA 2.274 58.350 56.100 -0.040 0.000 0.935 126 R CB -0.335 29.921 30.300 -0.073 0.000 0.842 126 R HN 0.556 nan 8.270 nan 0.000 0.430 127 Q N -1.184 118.652 119.800 0.060 0.000 2.170 127 Q HA -0.089 4.251 4.340 0.001 0.000 0.203 127 Q C 1.997 178.023 176.000 0.045 0.000 0.976 127 Q CA 1.301 57.139 55.803 0.059 0.000 0.858 127 Q CB -0.063 28.692 28.738 0.028 0.000 0.907 127 Q HN 0.563 nan 8.270 nan 0.000 0.433 128 G N 0.618 109.429 108.800 0.018 0.000 2.394 128 G HA2 -0.188 3.773 3.960 0.001 0.000 0.215 128 G HA3 -0.188 3.773 3.960 0.001 0.000 0.215 128 G C 1.365 176.281 174.900 0.028 0.000 1.165 128 G CA 0.271 45.374 45.100 0.005 0.000 0.784 128 G HN 0.170 nan 8.290 nan 0.000 0.535 129 L N -0.067 121.168 121.223 0.019 0.000 2.093 129 L HA -0.023 4.318 4.340 0.001 0.000 0.208 129 L C 2.936 179.852 176.870 0.075 0.000 1.085 129 L CA 1.056 55.922 54.840 0.043 0.000 0.755 129 L CB -0.211 41.854 42.059 0.010 0.000 0.904 129 L HN 0.166 nan 8.230 nan 0.000 0.435 130 K N -0.286 120.161 120.400 0.078 0.000 2.103 130 K HA -0.257 4.063 4.320 0.001 0.000 0.207 130 K C 2.033 178.607 176.600 -0.043 0.000 1.048 130 K CA 1.671 57.931 56.287 -0.045 0.000 0.930 130 K CB -0.070 32.416 32.500 -0.024 0.000 0.716 130 K HN 0.326 nan 8.250 nan 0.000 0.444 131 E N -0.252 119.955 120.200 0.011 0.000 2.086 131 E HA -0.161 4.189 4.350 0.001 0.000 0.190 131 E C 1.889 178.511 176.600 0.037 0.000 0.975 131 E CA 0.498 56.906 56.400 0.013 0.000 0.813 131 E CB -0.048 29.670 29.700 0.030 0.000 0.768 131 E HN 0.269 nan 8.360 nan 0.000 0.457 132 Y N 1.055 121.325 120.300 -0.051 0.000 2.128 132 Y HA -0.192 4.360 4.550 0.003 0.000 0.284 132 Y C 2.257 178.126 175.900 -0.050 0.000 1.154 132 Y CA 2.123 60.205 58.100 -0.029 0.000 1.149 132 Y CB -0.098 38.348 38.460 -0.023 0.000 0.976 132 Y HN 0.006 nan 8.280 nan 0.000 0.505 133 S N -0.308 115.353 115.700 -0.066 0.000 2.496 133 S HA -0.040 4.430 4.470 0.001 0.000 0.224 133 S C 0.661 174.999 174.600 -0.437 0.000 0.996 133 S CA 0.689 58.599 58.200 -0.485 0.000 0.927 133 S CB -0.417 62.263 63.200 -0.867 0.000 0.774 133 S HN 0.639 nan 8.310 nan 0.000 0.524 134 N N 0.379 118.963 118.700 -0.193 0.000 2.740 134 N HA -0.174 4.566 4.740 0.001 0.000 0.248 134 N C -0.906 174.610 175.510 0.009 0.000 1.062 134 N CA 0.656 53.655 53.050 -0.085 0.000 0.704 134 N CB -1.317 37.140 38.487 -0.050 0.000 0.968 134 N HN 0.708 nan 8.380 nan 0.000 0.547 135 W N 0.904 122.027 121.300 -0.295 0.000 2.884 135 W HA 0.380 5.040 4.660 -0.001 0.000 0.336 135 W C -2.247 174.113 176.519 -0.266 0.000 1.038 135 W CA -1.639 55.560 57.345 -0.243 0.000 1.247 135 W CB 1.525 30.822 29.460 -0.271 0.000 1.351 135 W HN -0.034 nan 8.180 nan 0.000 0.446 136 P HA -0.090 nan 4.420 nan 0.000 0.228 136 P C 0.459 177.425 177.300 -0.557 0.000 1.151 136 P CA 1.396 64.148 63.100 -0.580 0.000 0.770 136 P CB 0.757 32.152 31.700 -0.508 0.000 0.786 137 T N -2.092 111.987 114.554 -0.792 0.000 2.645 137 T HA 0.636 4.986 4.350 0.001 0.000 0.273 137 T C -0.671 173.723 174.700 -0.509 0.000 0.960 137 T CA -0.513 61.348 62.100 -0.399 0.000 1.051 137 T CB 1.000 69.804 68.868 -0.107 0.000 1.366 137 T HN -0.209 nan 8.240 nan 0.000 0.536 138 F N 0.958 121.083 119.950 0.291 0.000 2.599 138 F HA 0.581 5.108 4.527 0.001 0.000 0.311 138 F C -2.349 173.660 175.800 0.349 0.000 1.076 138 F CA -2.188 56.024 58.000 0.354 0.000 0.937 138 F CB 1.544 40.715 39.000 0.285 0.000 1.282 138 F HN 0.325 nan 8.300 nan 0.000 0.460 139 P HA 0.061 nan 4.420 nan 0.000 0.269 139 P C -1.556 176.020 177.300 0.461 0.000 1.215 139 P CA -0.134 63.262 63.100 0.495 0.000 0.780 139 P CB 1.014 32.910 31.700 0.326 0.000 0.898 140 Q N 1.037 121.193 119.800 0.593 0.000 2.310 140 Q HA 0.471 4.812 4.340 0.001 0.000 0.270 140 Q C -1.079 175.291 176.000 0.616 0.000 1.025 140 Q CA -0.916 55.262 55.803 0.625 0.000 0.772 140 Q CB 2.016 31.184 28.738 0.718 0.000 1.253 140 Q HN 0.331 nan 8.270 nan 0.000 0.450 141 L N 3.092 124.529 121.223 0.357 0.000 2.307 141 L HA 0.500 4.841 4.340 0.001 0.000 0.284 141 L C -1.808 175.175 176.870 0.188 0.000 1.023 141 L CA -0.253 54.731 54.840 0.240 0.000 0.810 141 L CB 0.736 42.831 42.059 0.060 0.000 1.231 141 L HN 0.472 nan 8.230 nan 0.000 0.423 142 Y N 5.192 125.636 120.300 0.239 0.000 2.393 142 Y HA 0.695 5.245 4.550 -0.000 0.000 0.341 142 Y C -0.337 175.631 175.900 0.113 0.000 0.988 142 Y CA -0.422 57.829 58.100 0.252 0.000 1.078 142 Y CB 1.840 40.510 38.460 0.350 0.000 1.203 142 Y HN 0.412 nan 8.280 nan 0.000 0.453 143 I N 1.610 122.309 120.570 0.214 0.000 2.534 143 I HA 0.415 4.585 4.170 0.001 0.000 0.288 143 I C 0.454 176.651 176.117 0.134 0.000 1.077 143 I CA -0.773 60.584 61.300 0.096 0.000 1.051 143 I CB 2.194 40.154 38.000 -0.066 0.000 1.234 143 I HN 0.809 nan 8.210 nan 0.000 0.425 144 G N 3.941 112.811 108.800 0.117 0.000 2.203 144 G HA2 -0.130 3.830 3.960 0.001 0.000 0.263 144 G HA3 -0.130 3.830 3.960 0.001 0.000 0.263 144 G C 1.001 175.999 174.900 0.164 0.000 1.012 144 G CA 0.566 45.734 45.100 0.113 0.000 0.749 144 G HN 1.714 nan 8.290 nan 0.000 0.512 145 G N -1.847 107.094 108.800 0.235 0.000 2.162 145 G HA2 -0.197 3.764 3.960 0.001 0.000 0.260 145 G HA3 -0.197 3.764 3.960 0.001 0.000 0.260 145 G C -0.026 175.132 174.900 0.429 0.000 0.976 145 G CA 0.920 46.199 45.100 0.299 0.000 0.655 145 G HN 1.016 nan 8.290 nan 0.000 0.533 146 E N -0.645 119.795 120.200 0.399 0.000 2.199 146 E HA 0.492 4.843 4.350 0.001 0.000 0.269 146 E C -0.445 176.275 176.600 0.200 0.000 0.899 146 E CA -1.176 55.422 56.400 0.329 0.000 0.772 146 E CB 1.439 31.242 29.700 0.172 0.000 1.155 146 E HN 0.166 nan 8.360 nan 0.000 0.408 147 F N 3.089 122.911 119.950 -0.214 0.000 2.571 147 F HA 0.008 4.535 4.527 -0.001 0.000 0.384 147 F C 0.527 176.128 175.800 -0.332 0.000 1.058 147 F CA -0.164 57.349 58.000 -0.812 0.000 1.200 147 F CB 0.127 38.740 39.000 -0.645 0.000 1.077 147 F HN 0.507 nan 8.300 nan 0.000 0.558 148 F N 4.412 123.760 119.950 -1.003 0.000 2.220 148 F HA 0.491 5.019 4.527 0.001 0.000 0.290 148 F C 1.078 176.188 175.800 -1.151 0.000 1.080 148 F CA 1.219 58.742 58.000 -0.795 0.000 1.318 148 F CB -0.093 38.640 39.000 -0.445 0.000 1.063 148 F HN 0.622 nan 8.300 nan 0.000 0.498 149 G N -0.962 106.940 108.800 -1.497 0.000 2.337 149 G HA2 0.374 4.335 3.960 0.001 0.000 0.298 149 G HA3 0.374 4.335 3.960 0.001 0.000 0.298 149 G C -0.617 173.867 174.900 -0.693 0.000 1.335 149 G CA -0.468 43.838 45.100 -1.323 0.000 0.875 149 G HN 0.486 nan 8.290 nan 0.000 0.579 150 G N -1.628 106.686 108.800 -0.809 0.000 2.509 150 G HA2 0.438 4.398 3.960 0.001 0.000 0.269 150 G HA3 0.438 4.398 3.960 0.001 0.000 0.269 150 G C 1.510 176.290 174.900 -0.200 0.000 1.416 150 G CA 0.837 45.651 45.100 -0.476 0.000 1.052 150 G HN 1.438 nan 8.290 nan 0.000 0.542 151 C N -0.561 118.728 119.300 -0.017 0.000 2.413 151 C HA -0.090 4.370 4.460 0.001 0.000 0.278 151 C C 2.591 177.548 174.990 -0.055 0.000 1.224 151 C CA 1.878 60.895 59.018 -0.003 0.000 1.732 151 C CB -1.127 26.621 27.740 0.014 0.000 2.050 151 C HN 0.673 nan 8.230 nan 0.000 0.463 152 D N 0.266 120.617 120.400 -0.081 0.000 2.116 152 D HA -0.135 4.506 4.640 0.001 0.000 0.193 152 D C 1.949 178.190 176.300 -0.099 0.000 0.998 152 D CA 1.710 55.666 54.000 -0.074 0.000 0.836 152 D CB -0.469 40.297 40.800 -0.056 0.000 0.951 152 D HN 0.570 nan 8.370 nan 0.000 0.449 153 I N 0.872 121.323 120.570 -0.200 0.000 2.394 153 I HA -0.194 3.977 4.170 0.001 0.000 0.251 153 I C 2.285 178.346 176.117 -0.094 0.000 1.136 153 I CA 0.915 62.076 61.300 -0.232 0.000 1.425 153 I CB -0.120 37.609 38.000 -0.452 0.000 1.079 153 I HN -0.042 nan 8.210 nan 0.000 0.425 154 T N 0.995 115.529 114.554 -0.035 0.000 2.857 154 T HA -0.097 4.253 4.350 0.001 0.000 0.266 154 T C 1.975 176.737 174.700 0.104 0.000 1.048 154 T CA 0.849 63.015 62.100 0.110 0.000 1.139 154 T CB -0.133 68.756 68.868 0.034 0.000 0.874 154 T HN 0.269 nan 8.240 nan 0.000 0.455 155 L N 0.873 122.133 121.223 0.061 0.000 2.027 155 L HA -0.106 4.235 4.340 0.001 0.000 0.206 155 L C 2.712 179.679 176.870 0.162 0.000 1.074 155 L CA 1.786 56.695 54.840 0.114 0.000 0.745 155 L CB -0.298 41.805 42.059 0.072 0.000 0.898 155 L HN 0.242 nan 8.230 nan 0.000 0.433 156 E N 0.359 120.607 120.200 0.080 0.000 2.051 156 E HA -0.200 4.151 4.350 0.001 0.000 0.192 156 E C 1.944 178.586 176.600 0.070 0.000 0.991 156 E CA 1.671 58.101 56.400 0.050 0.000 0.799 156 E CB -0.176 29.521 29.700 -0.005 0.000 0.748 156 E HN 0.453 nan 8.360 nan 0.000 0.449 157 A N -0.378 122.510 122.820 0.114 0.000 2.070 157 A HA -0.090 4.230 4.320 0.001 0.000 0.220 157 A C 2.040 179.715 177.584 0.151 0.000 1.159 157 A CA 1.207 53.339 52.037 0.158 0.000 0.656 157 A CB -0.823 18.396 19.000 0.365 0.000 0.800 157 A HN 0.463 nan 8.150 nan 0.000 0.453 158 F N 0.770 120.724 119.950 0.008 0.000 2.098 158 F HA -0.013 4.514 4.527 0.000 0.000 0.294 158 F C 2.011 177.801 175.800 -0.017 0.000 1.107 158 F CA 1.800 59.786 58.000 -0.022 0.000 1.234 158 F CB -0.346 38.637 39.000 -0.029 0.000 1.002 158 F HN 0.106 nan 8.300 nan 0.000 0.472 159 K N -0.672 119.632 120.400 -0.159 0.000 2.097 159 K HA -0.145 4.176 4.320 0.001 0.000 0.206 159 K C 2.076 178.560 176.600 -0.194 0.000 1.049 159 K CA 1.820 57.956 56.287 -0.250 0.000 0.933 159 K CB -0.584 31.872 32.500 -0.073 0.000 0.717 159 K HN 0.231 nan 8.250 nan 0.000 0.442 160 T N -1.030 113.462 114.554 -0.103 0.000 2.985 160 T HA -0.001 4.349 4.350 0.001 0.000 0.266 160 T C 1.269 175.922 174.700 -0.079 0.000 1.076 160 T CA 1.290 63.348 62.100 -0.071 0.000 1.135 160 T CB 0.008 68.860 68.868 -0.026 0.000 0.890 160 T HN 0.596 nan 8.240 nan 0.000 0.480 161 G N 0.833 109.578 108.800 -0.092 0.000 2.213 161 G HA2 -0.246 3.714 3.960 0.001 0.000 0.236 161 G HA3 -0.246 3.714 3.960 0.001 0.000 0.236 161 G C 0.772 175.658 174.900 -0.024 0.000 0.991 161 G CA 0.683 45.737 45.100 -0.077 0.000 0.629 161 G HN 0.534 nan 8.290 nan 0.000 0.517 162 E N 0.064 120.271 120.200 0.011 0.000 2.153 162 E HA 0.026 4.376 4.350 0.001 0.000 0.194 162 E C 2.404 179.038 176.600 0.056 0.000 0.988 162 E CA 1.025 57.458 56.400 0.054 0.000 0.811 162 E CB -0.134 29.623 29.700 0.095 0.000 0.746 162 E HN 0.580 nan 8.360 nan 0.000 0.466 163 L N 0.522 121.767 121.223 0.037 0.000 2.017 163 L HA -0.259 4.082 4.340 0.001 0.000 0.208 163 L C 2.318 179.099 176.870 -0.148 0.000 1.073 163 L CA 1.714 56.471 54.840 -0.139 0.000 0.745 163 L CB -0.184 41.859 42.059 -0.026 0.000 0.894 163 L HN 0.219 nan 8.230 nan 0.000 0.432 164 Q N -0.051 119.721 119.800 -0.048 0.000 2.084 164 Q HA -0.237 4.104 4.340 0.001 0.000 0.202 164 Q C 1.980 177.950 176.000 -0.050 0.000 0.978 164 Q CA 1.818 57.597 55.803 -0.041 0.000 0.844 164 Q CB -0.191 28.539 28.738 -0.014 0.000 0.898 164 Q HN 0.502 nan 8.270 nan 0.000 0.426 165 E N 0.224 120.402 120.200 -0.036 0.000 2.058 165 E HA -0.221 4.129 4.350 0.001 0.000 0.194 165 E C 1.985 178.565 176.600 -0.034 0.000 0.997 165 E CA 1.007 57.393 56.400 -0.024 0.000 0.801 165 E CB -0.002 29.695 29.700 -0.006 0.000 0.746 165 E HN 0.276 nan 8.360 nan 0.000 0.450 166 E N 0.295 120.460 120.200 -0.059 0.000 2.077 166 E HA -0.155 4.195 4.350 0.001 0.000 0.193 166 E C 2.264 178.802 176.600 -0.103 0.000 0.989 166 E CA 0.729 57.081 56.400 -0.080 0.000 0.800 166 E CB -0.183 29.413 29.700 -0.174 0.000 0.746 166 E HN 0.110 nan 8.360 nan 0.000 0.452 167 V N 1.318 121.148 119.914 -0.140 0.000 2.295 167 V HA -0.243 3.878 4.120 0.001 0.000 0.246 167 V C 2.223 178.287 176.094 -0.049 0.000 1.049 167 V CA 1.876 64.113 62.300 -0.104 0.000 1.024 167 V CB -0.464 31.294 31.823 -0.109 0.000 0.648 167 V HN 0.252 nan 8.190 nan 0.000 0.447 168 E N 0.135 120.312 120.200 -0.039 0.000 2.038 168 E HA -0.304 4.047 4.350 0.001 0.000 0.195 168 E C 2.302 178.895 176.600 -0.012 0.000 1.000 168 E CA 1.705 58.093 56.400 -0.019 0.000 0.803 168 E CB -0.248 29.443 29.700 -0.016 0.000 0.750 168 E HN 0.545 nan 8.360 nan 0.000 0.448 169 K N 0.794 121.186 120.400 -0.012 0.000 2.074 169 K HA -0.227 4.094 4.320 0.001 0.000 0.209 169 K C 2.112 178.714 176.600 0.004 0.000 1.048 169 K CA 1.473 57.760 56.287 -0.001 0.000 0.926 169 K CB -0.155 32.347 32.500 0.003 0.000 0.713 169 K HN 0.107 nan 8.250 nan 0.000 0.444 170 A N 0.946 123.766 122.820 -0.001 0.000 1.873 170 A HA -0.163 4.157 4.320 0.001 0.000 0.215 170 A C 2.106 179.697 177.584 0.012 0.000 1.186 170 A CA 1.729 53.773 52.037 0.010 0.000 0.616 170 A CB -0.510 18.493 19.000 0.004 0.000 0.823 170 A HN 0.415 nan 8.150 nan 0.000 0.442 171 M N -0.782 118.820 119.600 0.004 0.000 2.213 171 M HA -0.135 4.345 4.480 0.001 0.000 0.263 171 M C 1.720 178.025 176.300 0.008 0.000 1.062 171 M CA 1.398 56.703 55.300 0.007 0.000 1.105 171 M CB -0.497 32.105 32.600 0.003 0.000 1.385 171 M HN 0.505 nan 8.290 nan 0.000 0.417 172 C N -0.310 118.994 119.300 0.007 0.000 2.697 172 C HA 0.201 4.662 4.460 0.001 0.000 0.267 172 C C 1.645 176.641 174.990 0.011 0.000 1.278 172 C CA -0.019 59.003 59.018 0.008 0.000 1.708 172 C CB -1.913 25.830 27.740 0.005 0.000 1.860 172 C HN 0.591 nan 8.230 nan 0.000 0.589 173 S N 0.000 115.709 115.700 0.014 0.000 2.498 173 S HA 0.000 4.470 4.470 0.001 0.000 0.327 173 S CA 0.000 58.211 58.200 0.018 0.000 1.107 173 S CB 0.000 63.214 63.200 0.024 0.000 0.593 173 S HN 0.000 nan 8.310 nan 0.000 0.517