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 2cly_1_A DATA FIRST_RESID 79 DATA SEQUENCE GEFADKLNEQ KIAQLEEVKQ ASIKQIQDAI DMEKSQQALV QKRHYLFDVQ DATA SEQUENCE RNNIAMALEV TYRERLHRVY REVKNRLDYH ISVQNMMRQK EQEHMINWVE DATA SEQUENCE KRVVQ 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 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.938 3.960 -0.036 0.000 0.244 79 G C 0.000 174.870 174.900 -0.049 0.000 0.946 79 G CA 0.000 45.255 45.100 0.258 0.000 0.502 80 E N 1.201 121.420 120.200 0.033 0.000 2.058 80 E HA -0.050 4.279 4.350 -0.036 0.000 0.194 80 E C 1.933 178.466 176.600 -0.111 0.000 0.997 80 E CA 1.664 58.035 56.400 -0.050 0.000 0.801 80 E CB -0.643 29.067 29.700 0.016 0.000 0.746 80 E HN 0.638 nan 8.360 nan 0.000 0.450 81 F N 0.849 120.799 119.950 0.000 0.000 2.071 81 F HA -0.392 4.113 4.527 -0.036 0.000 0.291 81 F C 1.953 177.754 175.800 0.000 0.000 1.070 81 F CA 1.682 59.682 58.000 0.000 0.000 1.262 81 F CB -1.121 37.879 39.000 0.000 0.000 0.983 81 F HN 0.034 nan 8.300 nan 0.000 0.493 82 A N 0.243 122.228 122.820 -1.393 0.000 1.835 82 A HA -0.037 4.261 4.320 -0.036 0.000 0.213 82 A C 1.807 179.138 177.584 -0.422 0.000 1.210 82 A CA 1.401 52.826 52.037 -1.020 0.000 0.605 82 A CB -1.320 16.892 19.000 -1.313 0.000 0.860 82 A HN 0.459 nan 8.150 nan 0.000 0.447 83 D N 0.253 120.436 120.400 -0.362 0.000 2.126 83 D HA -0.234 4.385 4.640 -0.036 0.000 0.190 83 D C 2.132 178.360 176.300 -0.120 0.000 1.001 83 D CA 2.166 56.053 54.000 -0.188 0.000 0.841 83 D CB -0.120 40.595 40.800 -0.141 0.000 0.949 83 D HN 0.712 nan 8.370 nan 0.000 0.446 84 K N 0.243 120.584 120.400 -0.098 0.000 2.026 84 K HA -0.157 4.141 4.320 -0.036 0.000 0.208 84 K C 2.205 178.780 176.600 -0.042 0.000 1.048 84 K CA 0.990 57.247 56.287 -0.050 0.000 0.929 84 K CB -0.656 31.830 32.500 -0.023 0.000 0.713 84 K HN 0.154 nan 8.250 nan 0.000 0.439 85 L N 2.243 123.438 121.223 -0.046 0.000 1.994 85 L HA -0.159 4.159 4.340 -0.036 0.000 0.208 85 L C 2.225 179.076 176.870 -0.032 0.000 1.071 85 L CA 1.722 56.550 54.840 -0.020 0.000 0.745 85 L CB -0.702 41.362 42.059 0.009 0.000 0.892 85 L HN 0.271 nan 8.230 nan 0.000 0.431 86 N N -0.047 118.615 118.700 -0.063 0.000 2.018 86 N HA -0.291 4.427 4.740 -0.036 0.000 0.196 86 N C 1.888 177.374 175.510 -0.040 0.000 1.043 86 N CA 1.923 54.940 53.050 -0.055 0.000 0.856 86 N CB -0.213 38.223 38.487 -0.084 0.000 1.042 86 N HN 0.542 nan 8.380 nan 0.000 0.423 87 E N 0.662 120.834 120.200 -0.046 0.000 2.118 87 E HA -0.256 4.072 4.350 -0.036 0.000 0.195 87 E C 1.966 178.553 176.600 -0.022 0.000 0.992 87 E CA 1.243 57.624 56.400 -0.032 0.000 0.804 87 E CB -0.047 29.633 29.700 -0.034 0.000 0.741 87 E HN 0.387 nan 8.360 nan 0.000 0.458 88 Q N 0.400 120.189 119.800 -0.020 0.000 2.002 88 Q HA -0.222 4.096 4.340 -0.036 0.000 0.204 88 Q C 2.113 178.109 176.000 -0.008 0.000 0.988 88 Q CA 1.923 57.719 55.803 -0.011 0.000 0.843 88 Q CB 0.049 28.784 28.738 -0.006 0.000 0.908 88 Q HN 0.040 nan 8.270 nan 0.000 0.420 89 K N 0.364 120.759 120.400 -0.009 0.000 2.113 89 K HA -0.184 4.114 4.320 -0.036 0.000 0.208 89 K C 2.120 178.716 176.600 -0.006 0.000 1.047 89 K CA 1.359 57.643 56.287 -0.005 0.000 0.928 89 K CB -0.475 32.023 32.500 -0.004 0.000 0.716 89 K HN 0.424 nan 8.250 nan 0.000 0.446 90 I N 0.652 121.215 120.570 -0.011 0.000 2.133 90 I HA -0.284 3.864 4.170 -0.036 0.000 0.238 90 I C 2.221 178.333 176.117 -0.008 0.000 1.074 90 I CA 1.408 62.703 61.300 -0.010 0.000 1.342 90 I CB -0.293 37.699 38.000 -0.013 0.000 1.053 90 I HN 0.107 nan 8.210 nan 0.000 0.404 91 A N 0.546 123.361 122.820 -0.009 0.000 1.909 91 A HA -0.359 3.940 4.320 -0.036 0.000 0.221 91 A C 2.154 179.735 177.584 -0.004 0.000 1.223 91 A CA 2.281 54.314 52.037 -0.007 0.000 0.658 91 A CB -0.995 18.001 19.000 -0.007 0.000 0.831 91 A HN 0.636 nan 8.150 nan 0.000 0.462 92 Q N -0.944 118.854 119.800 -0.003 0.000 1.967 92 Q HA -0.226 4.093 4.340 -0.036 0.000 0.210 92 Q C 2.142 178.142 176.000 -0.001 0.000 1.005 92 Q CA 1.787 57.589 55.803 -0.001 0.000 0.862 92 Q CB -0.930 27.808 28.738 -0.000 0.000 0.939 92 Q HN 0.589 nan 8.270 nan 0.000 0.417 93 L N 1.350 122.572 121.223 -0.002 0.000 2.353 93 L HA -0.166 4.152 4.340 -0.036 0.000 0.220 93 L C 2.394 179.263 176.870 -0.002 0.000 1.133 93 L CA 1.346 56.186 54.840 -0.001 0.000 0.798 93 L CB -0.340 41.718 42.059 -0.001 0.000 0.922 93 L HN 0.350 nan 8.230 nan 0.000 0.445 94 E N -0.527 119.671 120.200 -0.003 0.000 2.072 94 E HA -0.210 4.119 4.350 -0.036 0.000 0.191 94 E C 1.645 178.244 176.600 -0.002 0.000 0.985 94 E CA 1.149 57.547 56.400 -0.003 0.000 0.801 94 E CB 0.138 29.836 29.700 -0.004 0.000 0.750 94 E HN 0.494 nan 8.360 nan 0.000 0.452 95 E N 0.510 120.709 120.200 -0.001 0.000 2.152 95 E HA -0.099 4.229 4.350 -0.036 0.000 0.192 95 E C 2.326 178.926 176.600 -0.000 0.000 0.983 95 E CA 0.502 56.902 56.400 -0.001 0.000 0.818 95 E CB -0.373 29.327 29.700 -0.000 0.000 0.758 95 E HN 0.178 nan 8.360 nan 0.000 0.467 96 V N 1.870 121.784 119.914 0.000 0.000 2.237 96 V HA -0.243 3.855 4.120 -0.036 0.000 0.245 96 V C 2.253 178.347 176.094 0.001 0.000 1.046 96 V CA 1.773 64.073 62.300 0.001 0.000 1.007 96 V CB -0.344 31.480 31.823 0.001 0.000 0.638 96 V HN 0.106 nan 8.190 nan 0.000 0.445 97 K N 0.283 120.683 120.400 0.000 0.000 2.059 97 K HA -0.257 4.041 4.320 -0.036 0.000 0.212 97 K C 2.093 178.693 176.600 0.000 0.000 1.050 97 K CA 2.197 58.484 56.287 0.000 0.000 0.927 97 K CB -0.877 31.623 32.500 -0.000 0.000 0.714 97 K HN 0.724 nan 8.250 nan 0.000 0.447 98 Q N 0.583 120.383 119.800 -0.000 0.000 1.975 98 Q HA -0.115 4.203 4.340 -0.036 0.000 0.205 98 Q C 1.929 177.930 176.000 0.001 0.000 0.990 98 Q CA 2.570 58.373 55.803 0.000 0.000 0.845 98 Q CB -0.849 27.888 28.738 -0.000 0.000 0.913 98 Q HN 0.153 nan 8.270 nan 0.000 0.420 99 A N 0.534 123.354 122.820 0.001 0.000 1.881 99 A HA -0.306 3.992 4.320 -0.036 0.000 0.219 99 A C 2.469 180.054 177.584 0.002 0.000 1.215 99 A CA 2.879 54.917 52.037 0.001 0.000 0.648 99 A CB -1.671 17.330 19.000 0.001 0.000 0.832 99 A HN 0.625 nan 8.150 nan 0.000 0.455 100 S N -0.041 115.660 115.700 0.001 0.000 2.365 100 S HA -0.220 4.228 4.470 -0.036 0.000 0.225 100 S C 1.951 176.552 174.600 0.002 0.000 1.039 100 S CA 1.986 60.187 58.200 0.002 0.000 1.033 100 S CB -0.923 62.278 63.200 0.002 0.000 0.887 100 S HN 0.753 nan 8.310 nan 0.000 0.447 101 I N 0.462 121.033 120.570 0.001 0.000 2.127 101 I HA -0.091 4.057 4.170 -0.036 0.000 0.241 101 I C 2.384 178.502 176.117 0.002 0.000 1.075 101 I CA 1.799 63.100 61.300 0.002 0.000 1.334 101 I CB -0.826 37.174 38.000 0.001 0.000 1.040 101 I HN 0.125 nan 8.210 nan 0.000 0.405 102 K N 0.162 120.563 120.400 0.002 0.000 2.063 102 K HA -0.218 4.081 4.320 -0.036 0.000 0.208 102 K C 2.312 178.914 176.600 0.003 0.000 1.048 102 K CA 2.015 58.303 56.287 0.002 0.000 0.928 102 K CB -0.150 32.351 32.500 0.002 0.000 0.713 102 K HN 0.536 nan 8.250 nan 0.000 0.442 103 Q N 0.216 120.018 119.800 0.003 0.000 2.046 103 Q HA -0.098 4.220 4.340 -0.036 0.000 0.200 103 Q C 2.062 178.064 176.000 0.003 0.000 0.975 103 Q CA 0.989 56.794 55.803 0.003 0.000 0.836 103 Q CB -0.027 28.713 28.738 0.003 0.000 0.896 103 Q HN 0.258 nan 8.270 nan 0.000 0.428 104 I N 1.190 121.762 120.570 0.003 0.000 2.493 104 I HA -0.251 3.897 4.170 -0.036 0.000 0.254 104 I C 1.715 177.834 176.117 0.004 0.000 1.160 104 I CA 1.508 62.810 61.300 0.004 0.000 1.445 104 I CB -0.298 37.704 38.000 0.003 0.000 1.086 104 I HN 0.373 nan 8.210 nan 0.000 0.433 105 Q N -0.416 119.386 119.800 0.003 0.000 2.224 105 Q HA -0.225 4.093 4.340 -0.036 0.000 0.203 105 Q C 1.553 177.556 176.000 0.004 0.000 0.970 105 Q CA 1.510 57.315 55.803 0.004 0.000 0.865 105 Q CB 0.033 28.773 28.738 0.003 0.000 0.922 105 Q HN 0.409 nan 8.270 nan 0.000 0.445 106 D N -0.126 120.277 120.400 0.004 0.000 2.216 106 D HA 0.023 4.641 4.640 -0.036 0.000 0.208 106 D C 1.714 178.017 176.300 0.006 0.000 0.960 106 D CA 0.880 54.883 54.000 0.005 0.000 0.861 106 D CB 0.067 40.870 40.800 0.005 0.000 0.985 106 D HN 0.161 nan 8.370 nan 0.000 0.493 107 A N 0.627 123.451 122.820 0.005 0.000 1.948 107 A HA -0.170 4.128 4.320 -0.036 0.000 0.220 107 A C 2.397 179.985 177.584 0.007 0.000 1.177 107 A CA 1.070 53.111 52.037 0.006 0.000 0.636 107 A CB -0.768 18.236 19.000 0.005 0.000 0.815 107 A HN 0.353 nan 8.150 nan 0.000 0.449 108 I N -0.727 119.847 120.570 0.006 0.000 2.202 108 I HA -0.212 3.936 4.170 -0.036 0.000 0.242 108 I C 2.090 178.211 176.117 0.008 0.000 1.091 108 I CA 1.548 62.852 61.300 0.007 0.000 1.368 108 I CB -0.370 37.634 38.000 0.006 0.000 1.058 108 I HN 0.252 nan 8.210 nan 0.000 0.410 109 D N 0.343 120.748 120.400 0.008 0.000 2.084 109 D HA -0.196 4.422 4.640 -0.036 0.000 0.194 109 D C 2.051 178.357 176.300 0.010 0.000 0.990 109 D CA 1.229 55.234 54.000 0.008 0.000 0.826 109 D CB -0.137 40.667 40.800 0.007 0.000 0.971 109 D HN 0.040 nan 8.370 nan 0.000 0.453 110 M N 1.051 120.657 119.600 0.010 0.000 2.113 110 M HA -0.196 4.262 4.480 -0.036 0.000 0.255 110 M C 1.797 178.105 176.300 0.013 0.000 1.073 110 M CA 1.578 56.885 55.300 0.011 0.000 1.091 110 M CB -0.480 32.126 32.600 0.010 0.000 1.309 110 M HN 0.061 nan 8.290 nan 0.000 0.407 111 E N -0.887 119.320 120.200 0.013 0.000 2.110 111 E HA -0.219 4.109 4.350 -0.036 0.000 0.193 111 E C 1.955 178.565 176.600 0.017 0.000 0.988 111 E CA 1.263 57.672 56.400 0.014 0.000 0.804 111 E CB -0.139 29.569 29.700 0.012 0.000 0.745 111 E HN 0.570 nan 8.360 nan 0.000 0.458 112 K N 0.616 121.026 120.400 0.016 0.000 2.026 112 K HA -0.078 4.220 4.320 -0.036 0.000 0.208 112 K C 2.442 179.055 176.600 0.022 0.000 1.048 112 K CA 1.152 57.450 56.287 0.018 0.000 0.929 112 K CB -0.224 32.284 32.500 0.014 0.000 0.713 112 K HN -0.074 nan 8.250 nan 0.000 0.439 113 S N 1.885 117.596 115.700 0.019 0.000 2.377 113 S HA -0.271 4.177 4.470 -0.036 0.000 0.224 113 S C 2.045 176.662 174.600 0.028 0.000 1.042 113 S CA 1.628 59.841 58.200 0.022 0.000 1.086 113 S CB -0.479 62.732 63.200 0.019 0.000 0.995 113 S HN 0.331 nan 8.310 nan 0.000 0.428 114 Q N 0.781 120.597 119.800 0.026 0.000 1.978 114 Q HA -0.276 4.042 4.340 -0.036 0.000 0.211 114 Q C 2.470 178.493 176.000 0.038 0.000 1.013 114 Q CA 1.893 57.714 55.803 0.030 0.000 0.869 114 Q CB -0.457 28.295 28.738 0.024 0.000 0.953 114 Q HN 0.596 nan 8.270 nan 0.000 0.415 115 Q N -0.427 119.395 119.800 0.036 0.000 2.242 115 Q HA -0.251 4.067 4.340 -0.036 0.000 0.211 115 Q C 1.918 177.955 176.000 0.062 0.000 0.992 115 Q CA 1.330 57.160 55.803 0.045 0.000 0.889 115 Q CB -0.215 28.546 28.738 0.038 0.000 0.913 115 Q HN 0.416 nan 8.270 nan 0.000 0.422 116 A N 0.925 123.779 122.820 0.056 0.000 1.831 116 A HA -0.102 4.196 4.320 -0.036 0.000 0.213 116 A C 2.021 179.655 177.584 0.084 0.000 1.223 116 A CA 0.690 52.767 52.037 0.066 0.000 0.604 116 A CB -0.783 18.244 19.000 0.046 0.000 0.878 116 A HN 0.278 nan 8.150 nan 0.000 0.450 117 L N 0.250 121.515 121.223 0.070 0.000 2.123 117 L HA -0.243 4.076 4.340 -0.036 0.000 0.217 117 L C 1.886 178.816 176.870 0.099 0.000 1.081 117 L CA 1.239 56.127 54.840 0.080 0.000 0.772 117 L CB -1.709 40.386 42.059 0.061 0.000 0.890 117 L HN 0.245 nan 8.230 nan 0.000 0.437 118 V N 0.017 119.984 119.914 0.088 0.000 4.261 118 V HA -0.227 3.871 4.120 -0.036 0.000 0.260 118 V C 1.823 178.010 176.094 0.155 0.000 0.839 118 V CA 0.844 63.197 62.300 0.089 0.000 0.780 118 V CB -0.558 31.300 31.823 0.059 0.000 1.115 118 V HN 0.563 nan 8.190 nan 0.000 0.360 119 Q N 0.329 120.223 119.800 0.156 0.000 2.143 119 Q HA -0.401 3.917 4.340 -0.036 0.000 0.261 119 Q C 1.716 177.996 176.000 0.466 0.000 1.076 119 Q CA 2.893 58.886 55.803 0.318 0.000 0.929 119 Q CB -1.106 27.834 28.738 0.337 0.000 1.005 119 Q HN 0.549 nan 8.270 nan 0.000 0.477 120 K N -0.721 119.894 120.400 0.359 0.000 2.152 120 K HA -0.389 3.909 4.320 -0.036 0.000 0.206 120 K C 2.050 178.780 176.600 0.216 0.000 0.754 120 K CA 2.553 59.003 56.287 0.273 0.000 1.053 120 K CB -0.538 32.050 32.500 0.147 0.000 0.869 120 K HN 0.346 nan 8.250 nan 0.000 0.660 121 R N 0.175 120.781 120.500 0.177 0.000 2.133 121 R HA -0.170 4.149 4.340 -0.036 0.000 0.247 121 R C 2.260 178.663 176.300 0.171 0.000 1.151 121 R CA 2.103 58.294 56.100 0.152 0.000 0.971 121 R CB -1.181 29.230 30.300 0.185 0.000 0.866 121 R HN 0.693 nan 8.270 nan 0.000 0.447 122 H N -1.337 117.806 119.070 0.121 0.000 2.387 122 H HA -0.165 4.380 4.556 -0.018 0.000 0.299 122 H C 1.762 177.131 175.328 0.068 0.000 1.099 122 H CA 1.527 57.643 56.048 0.115 0.000 1.315 122 H CB -1.124 28.595 29.762 -0.071 0.000 1.380 122 H HN 0.254 nan 8.280 nan 0.000 0.513 123 Y N 1.035 120.944 120.300 -0.652 0.000 2.181 123 Y HA -0.251 4.285 4.550 -0.023 0.000 0.284 123 Y C 3.032 178.792 175.900 -0.233 0.000 1.179 123 Y CA 1.279 59.115 58.100 -0.440 0.000 1.179 123 Y CB -0.416 37.802 38.460 -0.404 0.000 0.973 123 Y HN 0.226 nan 8.280 nan 0.000 0.519 124 L N -0.419 120.716 121.223 -0.147 0.000 1.990 124 L HA -0.252 4.066 4.340 -0.036 0.000 0.213 124 L C 1.939 178.590 176.870 -0.365 0.000 1.072 124 L CA 1.905 56.534 54.840 -0.351 0.000 0.755 124 L CB -1.004 40.664 42.059 -0.650 0.000 0.889 124 L HN 0.167 nan 8.230 nan 0.000 0.432 125 F N -0.061 119.897 119.950 0.013 0.000 2.186 125 F HA -0.157 4.351 4.527 -0.033 0.000 0.299 125 F C 2.320 178.131 175.800 0.019 0.000 1.090 125 F CA 1.127 59.137 58.000 0.017 0.000 1.307 125 F CB -0.780 38.233 39.000 0.021 0.000 1.019 125 F HN 0.165 nan 8.300 nan 0.000 0.489 126 D N 0.480 120.973 120.400 0.155 0.000 2.104 126 D HA -0.154 4.464 4.640 -0.036 0.000 0.194 126 D C 2.580 178.927 176.300 0.078 0.000 0.994 126 D CA 1.329 55.393 54.000 0.106 0.000 0.830 126 D CB -0.770 40.077 40.800 0.078 0.000 0.959 126 D HN 0.098 nan 8.370 nan 0.000 0.452 127 V N 1.558 121.502 119.914 0.050 0.000 2.250 127 V HA -0.310 3.788 4.120 -0.036 0.000 0.250 127 V C 2.626 178.737 176.094 0.028 0.000 1.060 127 V CA 1.813 64.130 62.300 0.027 0.000 1.030 127 V CB -0.533 31.283 31.823 -0.011 0.000 0.643 127 V HN 0.263 nan 8.190 nan 0.000 0.445 128 Q N -0.564 119.254 119.800 0.029 0.000 2.030 128 Q HA -0.248 4.070 4.340 -0.036 0.000 0.204 128 Q C 2.485 178.522 176.000 0.062 0.000 0.986 128 Q CA 1.821 57.653 55.803 0.048 0.000 0.843 128 Q CB -0.328 28.457 28.738 0.079 0.000 0.904 128 Q HN 0.586 nan 8.270 nan 0.000 0.420 129 R N 0.492 121.041 120.500 0.082 0.000 2.091 129 R HA -0.139 4.179 4.340 -0.036 0.000 0.238 129 R C 2.060 178.390 176.300 0.050 0.000 1.136 129 R CA 1.464 57.604 56.100 0.066 0.000 0.959 129 R CB -0.237 30.105 30.300 0.071 0.000 0.856 129 R HN 0.263 nan 8.270 nan 0.000 0.437 130 N N 0.632 119.362 118.700 0.050 0.000 2.043 130 N HA -0.166 4.553 4.740 -0.036 0.000 0.193 130 N C 1.377 176.908 175.510 0.035 0.000 1.037 130 N CA 1.344 54.419 53.050 0.042 0.000 0.851 130 N CB -0.600 37.914 38.487 0.045 0.000 1.027 130 N HN 0.146 nan 8.380 nan 0.000 0.422 131 N N 1.013 119.732 118.700 0.032 0.000 2.036 131 N HA -0.153 4.565 4.740 -0.036 0.000 0.199 131 N C 1.720 177.248 175.510 0.029 0.000 1.036 131 N CA 0.972 54.038 53.050 0.027 0.000 0.870 131 N CB -0.593 37.908 38.487 0.022 0.000 1.055 131 N HN 0.219 nan 8.380 nan 0.000 0.436 132 I N 1.052 121.641 120.570 0.032 0.000 2.091 132 I HA -0.330 3.818 4.170 -0.036 0.000 0.240 132 I C 2.335 178.469 176.117 0.028 0.000 1.046 132 I CA 1.628 62.946 61.300 0.030 0.000 1.306 132 I CB -1.635 36.383 38.000 0.030 0.000 1.018 132 I HN 0.097 nan 8.210 nan 0.000 0.404 133 A N 0.403 123.240 122.820 0.028 0.000 1.903 133 A HA -0.312 3.986 4.320 -0.036 0.000 0.219 133 A C 2.422 180.024 177.584 0.030 0.000 1.191 133 A CA 2.660 54.711 52.037 0.025 0.000 0.638 133 A CB -0.771 18.244 19.000 0.025 0.000 0.823 133 A HN 0.433 nan 8.150 nan 0.000 0.451 134 M N -0.742 118.877 119.600 0.032 0.000 2.086 134 M HA -0.093 4.365 4.480 -0.036 0.000 0.261 134 M C 2.375 178.700 176.300 0.041 0.000 1.067 134 M CA 1.725 57.046 55.300 0.036 0.000 1.116 134 M CB -0.305 32.314 32.600 0.031 0.000 1.348 134 M HN 0.447 nan 8.290 nan 0.000 0.407 135 A N -0.223 122.619 122.820 0.036 0.000 1.972 135 A HA -0.135 4.164 4.320 -0.036 0.000 0.219 135 A C 2.022 179.635 177.584 0.048 0.000 1.169 135 A CA 1.471 53.531 52.037 0.038 0.000 0.635 135 A CB -1.025 17.994 19.000 0.032 0.000 0.810 135 A HN 0.536 nan 8.150 nan 0.000 0.446 136 L N -1.131 120.119 121.223 0.046 0.000 2.072 136 L HA -0.111 4.208 4.340 -0.036 0.000 0.205 136 L C 2.674 179.597 176.870 0.089 0.000 1.079 136 L CA 1.082 55.954 54.840 0.054 0.000 0.752 136 L CB -0.542 41.533 42.059 0.027 0.000 0.906 136 L HN 0.290 nan 8.230 nan 0.000 0.436 137 E N 0.375 120.624 120.200 0.082 0.000 2.023 137 E HA -0.188 4.140 4.350 -0.036 0.000 0.196 137 E C 2.369 179.049 176.600 0.135 0.000 1.003 137 E CA 1.387 57.859 56.400 0.120 0.000 0.809 137 E CB -0.346 29.406 29.700 0.086 0.000 0.755 137 E HN 0.222 nan 8.360 nan 0.000 0.449 138 V N 1.240 121.209 119.914 0.091 0.000 2.278 138 V HA -0.334 3.764 4.120 -0.036 0.000 0.251 138 V C 2.468 178.617 176.094 0.091 0.000 1.062 138 V CA 2.402 64.749 62.300 0.078 0.000 1.038 138 V CB -1.016 30.839 31.823 0.053 0.000 0.646 138 V HN 0.323 nan 8.190 nan 0.000 0.447 139 T N -1.155 113.457 114.554 0.097 0.000 2.652 139 T HA -0.262 4.066 4.350 -0.036 0.000 0.267 139 T C 1.742 176.530 174.700 0.146 0.000 1.039 139 T CA 2.183 64.345 62.100 0.103 0.000 1.153 139 T CB -0.441 68.482 68.868 0.092 0.000 0.863 139 T HN 0.526 nan 8.240 nan 0.000 0.428 140 Y N 2.364 122.680 120.300 0.027 0.000 2.081 140 Y HA -0.209 4.320 4.550 -0.035 0.000 0.280 140 Y C 2.522 178.437 175.900 0.026 0.000 1.163 140 Y CA 1.371 59.484 58.100 0.021 0.000 1.135 140 Y CB -0.432 38.035 38.460 0.013 0.000 0.970 140 Y HN 0.063 nan 8.280 nan 0.000 0.498 141 R N 0.060 120.552 120.500 -0.015 0.000 2.080 141 R HA -0.201 4.117 4.340 -0.036 0.000 0.236 141 R C 2.250 178.558 176.300 0.013 0.000 1.137 141 R CA 1.936 57.991 56.100 -0.075 0.000 0.943 141 R CB -0.472 29.870 30.300 0.070 0.000 0.846 141 R HN 0.461 nan 8.270 nan 0.000 0.431 142 E N 0.058 120.308 120.200 0.083 0.000 2.130 142 E HA -0.234 4.094 4.350 -0.036 0.000 0.196 142 E C 2.137 178.771 176.600 0.057 0.000 0.998 142 E CA 1.252 57.712 56.400 0.099 0.000 0.806 142 E CB -0.006 29.733 29.700 0.066 0.000 0.738 142 E HN 0.285 nan 8.360 nan 0.000 0.459 143 R N 0.276 120.773 120.500 -0.004 0.000 2.062 143 R HA -0.099 4.219 4.340 -0.036 0.000 0.231 143 R C 2.564 178.822 176.300 -0.070 0.000 1.136 143 R CA 0.997 57.085 56.100 -0.019 0.000 0.948 143 R CB -0.420 29.877 30.300 -0.005 0.000 0.845 143 R HN 0.188 nan 8.270 nan 0.000 0.430 144 L N 0.117 121.212 121.223 -0.213 0.000 1.997 144 L HA -0.276 4.043 4.340 -0.036 0.000 0.216 144 L C 2.609 179.380 176.870 -0.164 0.000 1.074 144 L CA 1.542 56.224 54.840 -0.263 0.000 0.763 144 L CB -0.911 40.873 42.059 -0.457 0.000 0.890 144 L HN 0.387 nan 8.230 nan 0.000 0.434 145 H N -0.381 118.654 119.070 -0.059 0.000 2.352 145 H HA -0.190 4.344 4.556 -0.037 0.000 0.299 145 H C 2.401 177.783 175.328 0.091 0.000 1.097 145 H CA 1.887 57.943 56.048 0.014 0.000 1.311 145 H CB -0.140 29.617 29.762 -0.010 0.000 1.377 145 H HN 0.316 nan 8.280 nan 0.000 0.504 146 R N 1.594 122.185 120.500 0.151 0.000 2.083 146 R HA -0.123 4.195 4.340 -0.036 0.000 0.237 146 R C 2.493 178.843 176.300 0.084 0.000 1.137 146 R CA 2.025 58.187 56.100 0.104 0.000 0.951 146 R CB -0.519 29.819 30.300 0.063 0.000 0.851 146 R HN 0.225 nan 8.270 nan 0.000 0.434 147 V N -0.574 119.376 119.914 0.060 0.000 2.287 147 V HA -0.270 3.828 4.120 -0.036 0.000 0.248 147 V C 2.154 178.293 176.094 0.075 0.000 1.053 147 V CA 1.934 64.262 62.300 0.046 0.000 1.027 147 V CB -1.306 30.529 31.823 0.021 0.000 0.646 147 V HN 0.497 nan 8.190 nan 0.000 0.447 148 Y N 2.036 122.324 120.300 -0.020 0.000 2.036 148 Y HA -0.244 4.284 4.550 -0.036 0.000 0.273 148 Y C 2.954 178.866 175.900 0.019 0.000 1.135 148 Y CA 2.936 61.032 58.100 -0.005 0.000 1.106 148 Y CB -0.641 37.811 38.460 -0.013 0.000 0.976 148 Y HN 0.214 nan 8.280 nan 0.000 0.483 149 R N 0.528 121.049 120.500 0.036 0.000 2.134 149 R HA -0.250 4.068 4.340 -0.036 0.000 0.248 149 R C 2.036 178.272 176.300 -0.107 0.000 1.143 149 R CA 2.456 58.513 56.100 -0.072 0.000 0.957 149 R CB -0.433 29.919 30.300 0.088 0.000 0.867 149 R HN 0.615 nan 8.270 nan 0.000 0.441 150 E N -0.291 119.882 120.200 -0.045 0.000 2.046 150 E HA -0.124 4.204 4.350 -0.036 0.000 0.190 150 E C 2.170 178.736 176.600 -0.057 0.000 0.982 150 E CA 1.266 57.644 56.400 -0.038 0.000 0.800 150 E CB -0.093 29.599 29.700 -0.012 0.000 0.756 150 E HN 0.182 nan 8.360 nan 0.000 0.449 151 V N 2.058 121.933 119.914 -0.065 0.000 2.233 151 V HA -0.311 3.787 4.120 -0.036 0.000 0.247 151 V C 2.548 178.586 176.094 -0.093 0.000 1.050 151 V CA 2.168 64.430 62.300 -0.063 0.000 1.010 151 V CB -0.468 31.326 31.823 -0.049 0.000 0.637 151 V HN 0.230 nan 8.190 nan 0.000 0.444 152 K N 0.248 120.527 120.400 -0.201 0.000 2.074 152 K HA -0.297 4.002 4.320 -0.036 0.000 0.209 152 K C 2.145 178.680 176.600 -0.109 0.000 1.048 152 K CA 2.198 58.353 56.287 -0.220 0.000 0.926 152 K CB -0.462 31.749 32.500 -0.481 0.000 0.713 152 K HN 0.589 nan 8.250 nan 0.000 0.444 153 N N 0.387 119.027 118.700 -0.101 0.000 2.094 153 N HA -0.222 4.496 4.740 -0.036 0.000 0.191 153 N C 1.625 177.146 175.510 0.020 0.000 1.023 153 N CA 1.188 54.219 53.050 -0.032 0.000 0.857 153 N CB 0.051 38.517 38.487 -0.033 0.000 1.013 153 N HN 0.218 nan 8.380 nan 0.000 0.426 154 R N 0.192 120.695 120.500 0.006 0.000 2.075 154 R HA -0.059 4.259 4.340 -0.036 0.000 0.232 154 R C 2.255 178.656 176.300 0.168 0.000 1.126 154 R CA 0.444 56.565 56.100 0.036 0.000 0.963 154 R CB -0.896 29.411 30.300 0.011 0.000 0.858 154 R HN 0.253 nan 8.270 nan 0.000 0.435 155 L N 1.834 123.132 121.223 0.125 0.000 1.955 155 L HA -0.196 4.122 4.340 -0.036 0.000 0.213 155 L C 1.854 178.825 176.870 0.168 0.000 1.072 155 L CA 1.839 56.770 54.840 0.152 0.000 0.755 155 L CB -1.178 40.908 42.059 0.044 0.000 0.888 155 L HN 0.098 nan 8.230 nan 0.000 0.432 156 D N -1.870 118.583 120.400 0.088 0.000 2.228 156 D HA -0.275 4.343 4.640 -0.036 0.000 0.203 156 D C 2.056 178.405 176.300 0.081 0.000 0.988 156 D CA 1.103 55.143 54.000 0.065 0.000 0.864 156 D CB -0.196 40.618 40.800 0.024 0.000 0.928 156 D HN 0.472 nan 8.370 nan 0.000 0.469 157 Y N 1.065 121.352 120.300 -0.022 0.000 2.145 157 Y HA -0.260 4.268 4.550 -0.036 0.000 0.286 157 Y C 2.471 178.302 175.900 -0.116 0.000 1.145 157 Y CA 1.765 59.809 58.100 -0.094 0.000 1.148 157 Y CB -0.225 38.136 38.460 -0.165 0.000 0.981 157 Y HN 0.113 nan 8.280 nan 0.000 0.507 158 H N 0.106 119.295 119.070 0.199 0.000 2.319 158 H HA -0.203 4.331 4.556 -0.036 0.000 0.299 158 H C 2.424 177.729 175.328 -0.038 0.000 1.092 158 H CA 2.232 58.333 56.048 0.087 0.000 1.302 158 H CB -0.383 29.445 29.762 0.110 0.000 1.373 158 H HN 0.429 nan 8.280 nan 0.000 0.497 159 I N 0.473 121.096 120.570 0.090 0.000 2.142 159 I HA -0.268 3.880 4.170 -0.036 0.000 0.240 159 I C 2.597 178.683 176.117 -0.052 0.000 1.078 159 I CA 1.053 62.363 61.300 0.017 0.000 1.343 159 I CB -0.255 37.757 38.000 0.020 0.000 1.046 159 I HN 0.093 nan 8.210 nan 0.000 0.405 160 S N 0.375 116.016 115.700 -0.098 0.000 2.359 160 S HA -0.186 4.262 4.470 -0.036 0.000 0.223 160 S C 2.081 176.567 174.600 -0.191 0.000 1.039 160 S CA 1.491 59.607 58.200 -0.140 0.000 1.042 160 S CB -0.511 62.591 63.200 -0.164 0.000 0.915 160 S HN 0.216 nan 8.310 nan 0.000 0.439 161 V N 1.759 121.479 119.914 -0.322 0.000 2.214 161 V HA -0.317 3.781 4.120 -0.036 0.000 0.247 161 V C 2.544 178.557 176.094 -0.135 0.000 1.051 161 V CA 2.108 64.233 62.300 -0.292 0.000 1.003 161 V CB -0.935 30.648 31.823 -0.401 0.000 0.635 161 V HN 0.472 nan 8.190 nan 0.000 0.447 162 Q N -0.245 119.507 119.800 -0.080 0.000 2.103 162 Q HA -0.315 4.003 4.340 -0.036 0.000 0.213 162 Q C 2.153 178.130 176.000 -0.039 0.000 1.008 162 Q CA 2.395 58.179 55.803 -0.033 0.000 0.879 162 Q CB -0.374 28.364 28.738 0.000 0.000 0.946 162 Q HN 0.638 nan 8.270 nan 0.000 0.413 163 N N -0.004 118.668 118.700 -0.045 0.000 2.094 163 N HA -0.197 4.521 4.740 -0.036 0.000 0.191 163 N C 1.482 176.968 175.510 -0.040 0.000 1.023 163 N CA 1.326 54.353 53.050 -0.038 0.000 0.857 163 N CB -0.388 38.076 38.487 -0.038 0.000 1.013 163 N HN 0.301 nan 8.380 nan 0.000 0.426 164 M N 0.048 119.613 119.600 -0.059 0.000 2.117 164 M HA -0.094 4.364 4.480 -0.036 0.000 0.262 164 M C 1.709 177.986 176.300 -0.040 0.000 1.065 164 M CA 1.279 56.547 55.300 -0.053 0.000 1.114 164 M CB -0.154 32.401 32.600 -0.075 0.000 1.361 164 M HN 0.144 nan 8.290 nan 0.000 0.408 165 M N -0.471 119.103 119.600 -0.044 0.000 2.086 165 M HA -0.231 4.227 4.480 -0.036 0.000 0.261 165 M C 2.215 178.500 176.300 -0.024 0.000 1.067 165 M CA 1.822 57.101 55.300 -0.034 0.000 1.116 165 M CB -0.645 31.935 32.600 -0.034 0.000 1.348 165 M HN 0.264 nan 8.290 nan 0.000 0.407 166 R N 0.046 120.534 120.500 -0.021 0.000 2.082 166 R HA -0.199 4.119 4.340 -0.036 0.000 0.234 166 R C 2.289 178.586 176.300 -0.004 0.000 1.136 166 R CA 1.918 58.010 56.100 -0.013 0.000 0.935 166 R CB -0.601 29.692 30.300 -0.012 0.000 0.842 166 R HN 0.428 nan 8.270 nan 0.000 0.430 167 Q N 0.743 120.540 119.800 -0.006 0.000 2.062 167 Q HA -0.267 4.051 4.340 -0.036 0.000 0.209 167 Q C 2.078 178.087 176.000 0.015 0.000 0.996 167 Q CA 1.852 57.656 55.803 0.003 0.000 0.859 167 Q CB -0.003 28.733 28.738 -0.003 0.000 0.920 167 Q HN 0.190 nan 8.270 nan 0.000 0.415 168 K N 0.047 120.452 120.400 0.008 0.000 2.026 168 K HA -0.235 4.064 4.320 -0.036 0.000 0.208 168 K C 2.031 178.657 176.600 0.042 0.000 1.048 168 K CA 1.682 57.982 56.287 0.022 0.000 0.929 168 K CB -0.120 32.382 32.500 0.003 0.000 0.713 168 K HN 0.157 nan 8.250 nan 0.000 0.439 169 E N 0.920 121.127 120.200 0.012 0.000 2.049 169 E HA -0.235 4.093 4.350 -0.036 0.000 0.198 169 E C 2.054 178.695 176.600 0.069 0.000 1.007 169 E CA 1.795 58.204 56.400 0.014 0.000 0.809 169 E CB 0.062 29.750 29.700 -0.019 0.000 0.749 169 E HN 0.279 nan 8.360 nan 0.000 0.450 170 Q N -0.003 119.825 119.800 0.046 0.000 2.002 170 Q HA -0.234 4.084 4.340 -0.036 0.000 0.204 170 Q C 2.311 178.355 176.000 0.074 0.000 0.988 170 Q CA 1.812 57.645 55.803 0.050 0.000 0.843 170 Q CB -0.274 28.481 28.738 0.029 0.000 0.908 170 Q HN 0.402 nan 8.270 nan 0.000 0.420 171 E N -0.157 120.085 120.200 0.070 0.000 2.108 171 E HA -0.298 4.030 4.350 -0.036 0.000 0.203 171 E C 1.908 178.569 176.600 0.102 0.000 1.022 171 E CA 1.723 58.165 56.400 0.071 0.000 0.823 171 E CB -0.250 29.488 29.700 0.063 0.000 0.744 171 E HN 0.433 nan 8.360 nan 0.000 0.456 172 H N 0.001 119.094 119.070 0.038 0.000 2.353 172 H HA -0.049 4.485 4.556 -0.036 0.000 0.300 172 H C 2.167 177.556 175.328 0.102 0.000 1.090 172 H CA 1.756 57.842 56.048 0.063 0.000 1.327 172 H CB -0.015 29.773 29.762 0.043 0.000 1.383 172 H HN 0.058 nan 8.280 nan 0.000 0.508 173 M N 0.237 119.940 119.600 0.172 0.000 2.108 173 M HA -0.143 4.315 4.480 -0.036 0.000 0.261 173 M C 2.374 178.741 176.300 0.111 0.000 1.066 173 M CA 2.073 57.447 55.300 0.124 0.000 1.107 173 M CB -0.178 32.475 32.600 0.088 0.000 1.356 173 M HN 0.623 nan 8.290 nan 0.000 0.406 174 I N -1.953 118.660 120.570 0.072 0.000 2.286 174 I HA -0.280 3.868 4.170 -0.036 0.000 0.248 174 I C 1.805 177.945 176.117 0.038 0.000 1.115 174 I CA 2.150 63.484 61.300 0.056 0.000 1.392 174 I CB -0.732 37.290 38.000 0.037 0.000 1.065 174 I HN 0.339 nan 8.210 nan 0.000 0.418 175 N N 0.005 118.708 118.700 0.004 0.000 2.166 175 N HA -0.234 4.484 4.740 -0.036 0.000 0.186 175 N C 1.740 177.225 175.510 -0.042 0.000 1.019 175 N CA 1.560 54.588 53.050 -0.037 0.000 0.856 175 N CB -0.307 38.138 38.487 -0.069 0.000 0.993 175 N HN 0.568 nan 8.380 nan 0.000 0.426 176 W N 0.568 121.735 121.300 -0.223 0.000 2.338 176 W HA -0.160 4.478 4.660 -0.036 0.000 0.304 176 W C 1.919 178.387 176.519 -0.085 0.000 1.212 176 W CA 1.027 58.268 57.345 -0.174 0.000 1.264 176 W CB -0.364 28.990 29.460 -0.178 0.000 1.142 176 W HN -0.131 nan 8.180 nan 0.000 0.512 177 V N 1.480 121.524 119.914 0.216 0.000 2.229 177 V HA -0.341 3.758 4.120 -0.036 0.000 0.243 177 V C 2.460 178.540 176.094 -0.023 0.000 1.042 177 V CA 2.500 64.879 62.300 0.131 0.000 1.000 177 V CB -1.296 30.605 31.823 0.131 0.000 0.637 177 V HN 0.343 nan 8.190 nan 0.000 0.446 178 E N 0.821 121.004 120.200 -0.028 0.000 2.038 178 E HA -0.327 4.001 4.350 -0.036 0.000 0.195 178 E C 2.147 178.684 176.600 -0.104 0.000 1.000 178 E CA 1.710 58.078 56.400 -0.053 0.000 0.803 178 E CB -0.552 29.126 29.700 -0.037 0.000 0.750 178 E HN 0.509 nan 8.360 nan 0.000 0.448 179 K N 0.184 120.497 120.400 -0.145 0.000 2.228 179 K HA -0.203 4.095 4.320 -0.036 0.000 0.205 179 K C 2.329 178.779 176.600 -0.250 0.000 1.045 179 K CA 1.807 57.977 56.287 -0.195 0.000 0.931 179 K CB -0.108 32.245 32.500 -0.245 0.000 0.727 179 K HN 0.014 nan 8.250 nan 0.000 0.458 180 R N -0.159 120.159 120.500 -0.303 0.000 2.105 180 R HA 0.031 4.349 4.340 -0.036 0.000 0.214 180 R C 1.926 178.125 176.300 -0.167 0.000 1.091 180 R CA 0.457 56.362 56.100 -0.324 0.000 1.007 180 R CB 0.178 30.168 30.300 -0.517 0.000 0.912 180 R HN -0.093 nan 8.270 nan 0.000 0.450 181 V N -0.022 119.825 119.914 -0.110 0.000 2.453 181 V HA -0.113 3.986 4.120 -0.036 0.000 0.247 181 V C 1.665 177.724 176.094 -0.058 0.000 1.048 181 V CA 1.294 63.558 62.300 -0.060 0.000 1.049 181 V CB 0.080 31.885 31.823 -0.029 0.000 0.672 181 V HN 0.113 nan 8.190 nan 0.000 0.457 182 V N 0.227 120.101 119.914 -0.067 0.000 3.444 182 V HA -0.053 4.046 4.120 -0.036 0.000 0.271 182 V C 1.084 177.139 176.094 -0.064 0.000 1.188 182 V CA 0.623 62.888 62.300 -0.057 0.000 1.168 182 V CB -0.764 31.027 31.823 -0.053 0.000 0.810 182 V HN 0.524 nan 8.190 nan 0.000 0.500 183 Q N 0.000 119.752 119.800 -0.080 0.000 2.315 183 Q HA 0.000 4.318 4.340 -0.036 0.000 0.214 183 Q CA 0.000 55.756 55.803 -0.078 0.000 1.022 183 Q CB 0.000 28.674 28.738 -0.108 0.000 1.108 183 Q HN 0.000 nan 8.270 nan 0.000 0.481