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 1kaf_1_B DATA FIRST_RESID 104 DATA SEQUENCE MEITSDMEED KDLMLKLLDK NGFVLKKVEI YRSNYLAILE KRTNGIRNFE DATA SEQUENCE INNNGNMRIF GYKMMEHHIQ KFTDIGMSCK IAKNGNVYLD IKRSAENIEA DATA SEQUENCE VITVASEL 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 104 M HA 0.000 nan 4.480 nan 0.000 0.227 104 M C 0.000 176.257 176.300 -0.071 0.000 1.140 104 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 104 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 105 E N 3.108 123.259 120.200 -0.082 0.000 2.186 105 E HA 0.602 4.952 4.350 0.001 0.000 0.255 105 E C -1.467 175.088 176.600 -0.076 0.000 0.881 105 E CA -0.445 55.917 56.400 -0.064 0.000 0.752 105 E CB 1.202 30.871 29.700 -0.052 0.000 1.176 105 E HN 0.507 nan 8.360 nan 0.000 0.421 106 I N 3.818 124.350 120.570 -0.065 0.000 2.433 106 I HA 0.220 4.391 4.170 0.001 0.000 0.292 106 I C 0.736 176.855 176.117 0.002 0.000 1.001 106 I CA -0.569 60.697 61.300 -0.057 0.000 1.119 106 I CB 1.405 39.350 38.000 -0.091 0.000 1.289 106 I HN 0.509 nan 8.210 nan 0.000 0.438 107 T N 1.136 115.704 114.554 0.024 0.000 2.927 107 T HA 0.332 4.682 4.350 0.001 0.000 0.281 107 T C 1.189 175.924 174.700 0.058 0.000 0.998 107 T CA -0.550 61.570 62.100 0.033 0.000 1.019 107 T CB 1.456 70.339 68.868 0.025 0.000 1.061 107 T HN 0.459 nan 8.240 nan 0.000 0.518 108 S N 1.088 116.814 115.700 0.043 0.000 2.383 108 S HA -0.155 4.315 4.470 0.001 0.000 0.229 108 S C 1.917 176.545 174.600 0.046 0.000 1.030 108 S CA 1.563 59.789 58.200 0.043 0.000 1.002 108 S CB -0.564 62.652 63.200 0.028 0.000 0.829 108 S HN 0.943 nan 8.310 nan 0.000 0.467 109 D N 1.185 121.611 120.400 0.042 0.000 2.144 109 D HA -0.147 4.493 4.640 0.001 0.000 0.199 109 D C 1.819 178.153 176.300 0.058 0.000 0.984 109 D CA 0.950 54.974 54.000 0.039 0.000 0.834 109 D CB -0.395 40.424 40.800 0.032 0.000 0.955 109 D HN 0.391 nan 8.370 nan 0.000 0.465 110 M N 0.565 120.222 119.600 0.095 0.000 2.132 110 M HA -0.090 4.391 4.480 0.001 0.000 0.263 110 M C 2.233 178.637 176.300 0.173 0.000 1.065 110 M CA 1.330 56.730 55.300 0.167 0.000 1.122 110 M CB -0.161 32.575 32.600 0.226 0.000 1.365 110 M HN -0.020 nan 8.290 nan 0.000 0.411 111 E N 0.089 120.388 120.200 0.165 0.000 2.077 111 E HA -0.232 4.119 4.350 0.001 0.000 0.193 111 E C 1.908 178.482 176.600 -0.042 0.000 0.989 111 E CA 1.139 57.579 56.400 0.067 0.000 0.800 111 E CB -0.140 29.619 29.700 0.099 0.000 0.746 111 E HN 0.528 nan 8.360 nan 0.000 0.452 112 E N 0.791 120.987 120.200 -0.007 0.000 2.072 112 E HA -0.208 4.143 4.350 0.001 0.000 0.191 112 E C 1.404 177.978 176.600 -0.043 0.000 0.985 112 E CA 1.239 57.624 56.400 -0.024 0.000 0.801 112 E CB 0.157 29.854 29.700 -0.004 0.000 0.750 112 E HN 0.116 nan 8.360 nan 0.000 0.452 113 D N 0.395 120.777 120.400 -0.030 0.000 2.144 113 D HA -0.169 4.471 4.640 0.001 0.000 0.200 113 D C 1.781 178.029 176.300 -0.087 0.000 0.978 113 D CA 0.791 54.771 54.000 -0.034 0.000 0.833 113 D CB -0.175 40.628 40.800 0.005 0.000 0.961 113 D HN 0.091 nan 8.370 nan 0.000 0.470 114 K N 1.081 121.378 120.400 -0.171 0.000 2.057 114 K HA -0.145 4.175 4.320 0.001 0.000 0.206 114 K C 1.080 177.536 176.600 -0.241 0.000 1.050 114 K CA 1.141 57.235 56.287 -0.321 0.000 0.935 114 K CB -0.088 31.894 32.500 -0.863 0.000 0.715 114 K HN -0.022 nan 8.250 nan 0.000 0.439 115 D N 1.263 121.550 120.400 -0.189 0.000 2.117 115 D HA -0.172 4.469 4.640 0.001 0.000 0.197 115 D C 1.952 178.194 176.300 -0.097 0.000 0.987 115 D CA 0.792 54.715 54.000 -0.127 0.000 0.829 115 D CB -0.181 40.567 40.800 -0.088 0.000 0.961 115 D HN 0.166 nan 8.370 nan 0.000 0.460 116 L N 0.641 121.813 121.223 -0.084 0.000 2.017 116 L HA -0.088 4.252 4.340 0.001 0.000 0.208 116 L C 2.317 179.135 176.870 -0.086 0.000 1.073 116 L CA 1.526 56.325 54.840 -0.067 0.000 0.745 116 L CB -0.674 41.355 42.059 -0.049 0.000 0.894 116 L HN 0.005 nan 8.230 nan 0.000 0.432 117 M N -1.523 118.014 119.600 -0.105 0.000 2.065 117 M HA -0.247 4.234 4.480 0.001 0.000 0.259 117 M C 1.969 178.173 176.300 -0.160 0.000 1.069 117 M CA 1.940 57.156 55.300 -0.140 0.000 1.110 117 M CB -0.184 32.340 32.600 -0.126 0.000 1.328 117 M HN 0.271 nan 8.290 nan 0.000 0.405 118 L N 0.494 121.637 121.223 -0.133 0.000 2.046 118 L HA -0.200 4.140 4.340 0.001 0.000 0.208 118 L C 2.345 179.166 176.870 -0.081 0.000 1.077 118 L CA 1.849 56.624 54.840 -0.108 0.000 0.747 118 L CB -1.442 40.560 42.059 -0.095 0.000 0.896 118 L HN 0.440 nan 8.230 nan 0.000 0.432 119 K N -0.252 120.104 120.400 -0.073 0.000 2.057 119 K HA -0.153 4.168 4.320 0.001 0.000 0.207 119 K C 2.155 178.729 176.600 -0.043 0.000 1.049 119 K CA 1.033 57.291 56.287 -0.049 0.000 0.931 119 K CB -0.103 32.371 32.500 -0.043 0.000 0.714 119 K HN 0.244 nan 8.250 nan 0.000 0.440 120 L N 0.705 121.889 121.223 -0.064 0.000 2.156 120 L HA -0.138 4.202 4.340 0.001 0.000 0.208 120 L C 2.223 179.067 176.870 -0.044 0.000 1.095 120 L CA 0.744 55.550 54.840 -0.056 0.000 0.770 120 L CB -0.271 41.739 42.059 -0.082 0.000 0.914 120 L HN 0.163 nan 8.230 nan 0.000 0.439 121 L N -0.558 120.602 121.223 -0.105 0.000 2.056 121 L HA -0.199 4.142 4.340 0.001 0.000 0.207 121 L C 2.180 179.106 176.870 0.093 0.000 1.078 121 L CA 1.003 55.809 54.840 -0.057 0.000 0.749 121 L CB -0.508 41.428 42.059 -0.205 0.000 0.901 121 L HN 0.261 nan 8.230 nan 0.000 0.433 122 D N 0.044 120.460 120.400 0.026 0.000 2.097 122 D HA -0.199 4.442 4.640 0.001 0.000 0.197 122 D C 2.065 178.383 176.300 0.029 0.000 0.984 122 D CA 1.065 55.083 54.000 0.030 0.000 0.826 122 D CB -0.067 40.736 40.800 0.005 0.000 0.973 122 D HN 0.194 nan 8.370 nan 0.000 0.460 123 K N 0.570 120.983 120.400 0.021 0.000 2.074 123 K HA -0.118 4.203 4.320 0.001 0.000 0.209 123 K C 1.071 177.685 176.600 0.024 0.000 1.048 123 K CA 1.134 57.431 56.287 0.016 0.000 0.926 123 K CB 0.105 32.611 32.500 0.010 0.000 0.713 123 K HN 0.002 nan 8.250 nan 0.000 0.444 124 N N -0.159 118.582 118.700 0.068 0.000 2.314 124 N HA 0.037 4.777 4.740 0.001 0.000 0.200 124 N C 0.239 175.700 175.510 -0.082 0.000 1.135 124 N CA 0.891 53.970 53.050 0.050 0.000 0.835 124 N CB 1.036 39.640 38.487 0.195 0.000 0.989 124 N HN 0.474 nan 8.380 nan 0.000 0.478 125 G N 1.046 109.823 108.800 -0.039 0.000 2.176 125 G HA2 -0.286 3.675 3.960 0.001 0.000 0.252 125 G HA3 -0.286 3.675 3.960 0.001 0.000 0.252 125 G C -0.325 174.480 174.900 -0.159 0.000 1.024 125 G CA -0.335 44.704 45.100 -0.103 0.000 0.755 125 G HN 0.295 nan 8.290 nan 0.000 0.507 126 F N 0.433 120.371 119.950 -0.020 0.000 2.404 126 F HA 0.449 4.977 4.527 0.001 0.000 0.359 126 F C 1.019 176.822 175.800 0.005 0.000 1.134 126 F CA -0.629 57.371 58.000 0.001 0.000 1.160 126 F CB 1.371 40.360 39.000 -0.019 0.000 1.186 126 F HN -0.020 nan 8.300 nan 0.000 0.526 127 V N 5.985 125.982 119.914 0.139 0.000 2.521 127 V HA 0.088 4.208 4.120 0.001 0.000 0.286 127 V C 0.318 176.483 176.094 0.118 0.000 1.034 127 V CA -0.288 62.069 62.300 0.096 0.000 1.045 127 V CB 0.497 32.351 31.823 0.052 0.000 0.974 127 V HN 0.479 nan 8.190 nan 0.000 0.480 128 L N 5.322 126.600 121.223 0.092 0.000 2.325 128 L HA 0.487 4.828 4.340 0.001 0.000 0.278 128 L C 1.113 178.020 176.870 0.061 0.000 1.023 128 L CA -0.705 54.187 54.840 0.086 0.000 0.811 128 L CB 1.473 43.576 42.059 0.073 0.000 1.249 128 L HN 0.559 nan 8.230 nan 0.000 0.431 129 K N 1.689 122.124 120.400 0.059 0.000 2.062 129 K HA -0.015 4.306 4.320 0.001 0.000 0.205 129 K C -0.006 176.617 176.600 0.038 0.000 1.051 129 K CA 1.123 57.436 56.287 0.042 0.000 0.941 129 K CB 0.162 32.684 32.500 0.036 0.000 0.719 129 K HN 0.603 nan 8.250 nan 0.000 0.440 130 K N -1.707 118.721 120.400 0.046 0.000 2.999 130 K HA 0.248 4.569 4.320 0.001 0.000 0.295 130 K C -1.520 175.114 176.600 0.058 0.000 1.082 130 K CA -0.863 55.451 56.287 0.045 0.000 0.816 130 K CB 1.083 33.606 32.500 0.038 0.000 1.492 130 K HN -0.235 nan 8.250 nan 0.000 0.362 131 V N 0.830 120.784 119.914 0.066 0.000 2.581 131 V HA 0.454 4.574 4.120 0.001 0.000 0.303 131 V C -0.628 175.535 176.094 0.115 0.000 1.041 131 V CA -0.487 61.869 62.300 0.095 0.000 0.907 131 V CB 1.530 33.405 31.823 0.087 0.000 0.994 131 V HN 0.714 nan 8.190 nan 0.000 0.442 132 E N 3.195 123.480 120.200 0.141 0.000 2.312 132 E HA 0.602 4.953 4.350 0.001 0.000 0.267 132 E C -1.392 175.295 176.600 0.145 0.000 0.894 132 E CA -0.770 55.703 56.400 0.122 0.000 0.773 132 E CB 2.942 32.686 29.700 0.073 0.000 1.241 132 E HN 0.507 nan 8.360 nan 0.000 0.432 133 I N 2.911 123.528 120.570 0.078 0.000 2.355 133 I HA 0.292 4.462 4.170 0.001 0.000 0.288 133 I C -1.327 174.833 176.117 0.071 0.000 0.999 133 I CA -0.748 60.528 61.300 -0.039 0.000 1.163 133 I CB 0.811 38.720 38.000 -0.152 0.000 1.316 133 I HN 0.464 nan 8.210 nan 0.000 0.454 134 Y N 6.229 126.479 120.300 -0.083 0.000 2.361 134 Y HA 0.410 4.961 4.550 0.001 0.000 0.328 134 Y C 0.277 176.136 175.900 -0.068 0.000 1.044 134 Y CA -1.277 56.787 58.100 -0.059 0.000 1.085 134 Y CB 1.036 39.474 38.460 -0.037 0.000 1.194 134 Y HN 0.573 nan 8.280 nan 0.000 0.438 135 R N 3.875 124.055 120.500 -0.534 0.000 3.516 135 R HA -0.219 4.122 4.340 0.001 0.000 0.271 135 R C 0.182 176.328 176.300 -0.256 0.000 1.098 135 R CA 0.986 56.801 56.100 -0.475 0.000 0.732 135 R CB -2.037 27.865 30.300 -0.664 0.000 1.152 135 R HN 0.823 nan 8.270 nan 0.000 0.455 136 S N -1.248 114.333 115.700 -0.199 0.000 3.635 136 S HA -0.168 4.302 4.470 0.001 0.000 0.328 136 S C -0.105 174.394 174.600 -0.168 0.000 1.135 136 S CA 1.270 59.365 58.200 -0.176 0.000 0.942 136 S CB -0.688 62.430 63.200 -0.137 0.000 0.930 136 S HN 0.557 nan 8.310 nan 0.000 0.512 137 N N -0.227 118.384 118.700 -0.148 0.000 2.240 137 N HA 0.477 5.218 4.740 0.001 0.000 0.302 137 N C -0.969 174.506 175.510 -0.059 0.000 1.106 137 N CA -0.434 52.575 53.050 -0.069 0.000 0.778 137 N CB 0.930 39.422 38.487 0.008 0.000 1.431 137 N HN 0.220 nan 8.380 nan 0.000 0.479 138 Y N 0.829 121.158 120.300 0.048 0.000 2.326 138 Y HA 0.437 4.987 4.550 0.001 0.000 0.337 138 Y C 0.059 175.998 175.900 0.065 0.000 1.023 138 Y CA -0.526 57.605 58.100 0.053 0.000 1.143 138 Y CB 1.121 39.604 38.460 0.038 0.000 1.183 138 Y HN 0.176 nan 8.280 nan 0.000 0.485 139 L N 3.939 125.314 121.223 0.253 0.000 2.349 139 L HA 0.660 5.000 4.340 0.001 0.000 0.278 139 L C -0.503 176.457 176.870 0.150 0.000 0.996 139 L CA -0.967 53.975 54.840 0.170 0.000 0.825 139 L CB 1.800 43.931 42.059 0.121 0.000 1.243 139 L HN 0.642 nan 8.230 nan 0.000 0.412 140 A N 5.581 128.489 122.820 0.147 0.000 2.341 140 A HA 0.655 4.976 4.320 0.001 0.000 0.326 140 A C -0.325 177.348 177.584 0.149 0.000 1.402 140 A CA -0.336 51.778 52.037 0.128 0.000 0.957 140 A CB -0.108 18.956 19.000 0.107 0.000 1.151 140 A HN 0.668 nan 8.150 nan 0.000 0.533 141 I N 3.828 124.463 120.570 0.109 0.000 2.312 141 I HA 0.168 4.339 4.170 0.001 0.000 0.291 141 I C -0.036 176.143 176.117 0.104 0.000 1.031 141 I CA -0.267 61.090 61.300 0.094 0.000 1.293 141 I CB 1.055 39.089 38.000 0.058 0.000 1.403 141 I HN 0.506 nan 8.210 nan 0.000 0.484 142 L N 5.833 127.131 121.223 0.125 0.000 2.461 142 L HA 0.060 4.401 4.340 0.001 0.000 0.272 142 L C 1.712 178.638 176.870 0.093 0.000 1.197 142 L CA 0.215 55.141 54.840 0.143 0.000 0.836 142 L CB 0.583 42.752 42.059 0.184 0.000 1.105 142 L HN 0.717 nan 8.230 nan 0.000 0.477 143 E N 2.466 122.720 120.200 0.090 0.000 2.077 143 E HA -0.102 4.249 4.350 0.001 0.000 0.193 143 E C -0.054 176.576 176.600 0.050 0.000 0.989 143 E CA 1.247 57.682 56.400 0.060 0.000 0.800 143 E CB 0.408 30.140 29.700 0.054 0.000 0.746 143 E HN 0.518 nan 8.360 nan 0.000 0.452 144 K N 0.209 120.647 120.400 0.063 0.000 2.426 144 K HA 0.320 4.641 4.320 0.001 0.000 0.251 144 K C -0.946 175.690 176.600 0.060 0.000 0.941 144 K CA -0.936 55.381 56.287 0.050 0.000 0.808 144 K CB 2.023 34.548 32.500 0.042 0.000 1.265 144 K HN -0.092 nan 8.250 nan 0.000 0.432 145 R N 1.307 121.831 120.500 0.040 0.000 2.458 145 R HA 0.057 4.398 4.340 0.001 0.000 0.303 145 R C -0.939 175.393 176.300 0.053 0.000 1.013 145 R CA 0.638 56.757 56.100 0.032 0.000 1.026 145 R CB 0.239 30.551 30.300 0.021 0.000 0.948 145 R HN 0.467 nan 8.270 nan 0.000 0.417 146 T N 5.645 120.246 114.554 0.077 0.000 2.809 146 T HA 0.195 4.546 4.350 0.001 0.000 0.296 146 T C -0.437 174.315 174.700 0.088 0.000 1.015 146 T CA -0.687 61.477 62.100 0.105 0.000 0.954 146 T CB 0.822 69.813 68.868 0.205 0.000 0.950 146 T HN 0.773 nan 8.240 nan 0.000 0.450 147 N N 2.357 121.095 118.700 0.064 0.000 2.721 147 N HA -0.253 4.488 4.740 0.001 0.000 0.249 147 N C 1.222 176.767 175.510 0.058 0.000 1.072 147 N CA 1.475 54.563 53.050 0.063 0.000 0.710 147 N CB -1.215 37.224 38.487 -0.079 0.000 0.993 147 N HN 1.279 nan 8.380 nan 0.000 0.547 148 G N -1.005 107.807 108.800 0.021 0.000 2.225 148 G HA2 -0.334 3.626 3.960 0.001 0.000 0.254 148 G HA3 -0.334 3.626 3.960 0.001 0.000 0.254 148 G C 0.228 175.064 174.900 -0.107 0.000 0.988 148 G CA 0.373 45.450 45.100 -0.038 0.000 0.625 148 G HN 0.494 nan 8.290 nan 0.000 0.527 149 I N 1.008 121.520 120.570 -0.096 0.000 2.496 149 I HA 0.284 4.454 4.170 0.001 0.000 0.285 149 I C 1.711 177.719 176.117 -0.180 0.000 1.080 149 I CA -0.307 60.864 61.300 -0.214 0.000 1.404 149 I CB 0.995 38.856 38.000 -0.232 0.000 1.403 149 I HN 0.095 nan 8.210 nan 0.000 0.539 150 R N 3.736 124.078 120.500 -0.264 0.000 2.121 150 R HA 0.139 4.480 4.340 0.001 0.000 0.206 150 R C -0.118 176.132 176.300 -0.082 0.000 1.094 150 R CA 0.441 56.450 56.100 -0.151 0.000 1.055 150 R CB 0.137 30.323 30.300 -0.190 0.000 0.964 150 R HN 0.833 nan 8.270 nan 0.000 0.473 151 N N -1.177 117.428 118.700 -0.158 0.000 2.825 151 N HA 0.233 4.974 4.740 0.001 0.000 0.253 151 N C -1.456 173.876 175.510 -0.297 0.000 1.426 151 N CA -0.719 52.282 53.050 -0.082 0.000 0.851 151 N CB 0.687 39.206 38.487 0.055 0.000 1.470 151 N HN -0.216 nan 8.380 nan 0.000 0.517 152 F N -0.662 119.261 119.950 -0.045 0.000 2.508 152 F HA 0.568 5.095 4.527 0.001 0.000 0.325 152 F C 0.289 176.083 175.800 -0.011 0.000 1.090 152 F CA -0.550 57.410 58.000 -0.067 0.000 0.945 152 F CB 2.083 41.010 39.000 -0.122 0.000 1.156 152 F HN 0.657 nan 8.300 nan 0.000 0.463 153 E N 2.924 123.218 120.200 0.157 0.000 2.314 153 E HA 0.494 4.845 4.350 0.001 0.000 0.272 153 E C -1.812 174.864 176.600 0.125 0.000 0.884 153 E CA -0.695 55.786 56.400 0.135 0.000 0.753 153 E CB 1.762 31.522 29.700 0.100 0.000 1.213 153 E HN 0.440 nan 8.360 nan 0.000 0.432 154 I N 4.138 124.799 120.570 0.152 0.000 2.371 154 I HA 0.245 4.415 4.170 0.001 0.000 0.282 154 I C -0.106 176.093 176.117 0.137 0.000 1.031 154 I CA -0.612 60.774 61.300 0.143 0.000 1.180 154 I CB 0.480 38.587 38.000 0.178 0.000 1.336 154 I HN 0.535 nan 8.210 nan 0.000 0.467 155 N N 4.390 123.142 118.700 0.086 0.000 2.498 155 N HA 0.064 4.805 4.740 0.001 0.000 0.287 155 N C 0.980 176.512 175.510 0.036 0.000 1.097 155 N CA -0.163 52.918 53.050 0.052 0.000 0.973 155 N CB 1.467 39.977 38.487 0.038 0.000 1.153 155 N HN 0.528 nan 8.380 nan 0.000 0.472 156 N N 1.894 120.598 118.700 0.007 0.000 2.520 156 N HA -0.176 4.565 4.740 0.001 0.000 0.185 156 N C 0.588 176.097 175.510 -0.001 0.000 1.068 156 N CA 0.860 53.909 53.050 -0.002 0.000 0.911 156 N CB -0.214 38.254 38.487 -0.031 0.000 0.961 156 N HN 0.544 nan 8.380 nan 0.000 0.446 157 N N -0.559 118.140 118.700 -0.001 0.000 2.449 157 N HA 0.095 4.836 4.740 0.001 0.000 0.191 157 N C 1.165 176.679 175.510 0.008 0.000 1.161 157 N CA 0.584 53.633 53.050 -0.002 0.000 0.863 157 N CB -0.294 38.188 38.487 -0.007 0.000 0.980 157 N HN 0.386 nan 8.380 nan 0.000 0.458 158 G N -0.983 107.827 108.800 0.017 0.000 2.175 158 G HA2 -0.250 3.710 3.960 0.001 0.000 0.244 158 G HA3 -0.250 3.710 3.960 0.001 0.000 0.244 158 G C -0.408 174.508 174.900 0.028 0.000 0.982 158 G CA -0.070 45.043 45.100 0.022 0.000 0.641 158 G HN 0.492 nan 8.290 nan 0.000 0.527 159 N N -0.103 118.615 118.700 0.030 0.000 2.404 159 N HA 0.657 5.398 4.740 0.001 0.000 0.297 159 N C -0.236 175.302 175.510 0.047 0.000 1.163 159 N CA -0.523 52.548 53.050 0.035 0.000 0.864 159 N CB 1.472 39.978 38.487 0.031 0.000 1.247 159 N HN 0.373 nan 8.380 nan 0.000 0.510 160 M N 1.130 120.760 119.600 0.049 0.000 2.268 160 M HA 0.412 4.893 4.480 0.001 0.000 0.344 160 M C -0.981 175.348 176.300 0.049 0.000 1.106 160 M CA -0.433 54.903 55.300 0.059 0.000 1.010 160 M CB 1.250 33.888 32.600 0.063 0.000 1.649 160 M HN 0.364 nan 8.290 nan 0.000 0.443 161 R N 4.734 125.263 120.500 0.049 0.000 2.854 161 R HA 0.751 5.092 4.340 0.001 0.000 0.271 161 R C -1.336 174.936 176.300 -0.047 0.000 0.994 161 R CA -0.922 55.191 56.100 0.022 0.000 0.945 161 R CB 2.114 32.452 30.300 0.063 0.000 1.194 161 R HN 0.716 nan 8.270 nan 0.000 0.476 162 I N 1.988 122.476 120.570 -0.137 0.000 2.447 162 I HA 0.288 4.459 4.170 0.001 0.000 0.287 162 I C -1.203 174.792 176.117 -0.203 0.000 1.023 162 I CA -0.778 60.320 61.300 -0.338 0.000 1.083 162 I CB 1.684 39.327 38.000 -0.595 0.000 1.245 162 I HN 0.421 nan 8.210 nan 0.000 0.434 163 F N 6.070 125.785 119.950 -0.393 0.000 2.427 163 F HA 0.824 5.352 4.527 0.001 0.000 0.346 163 F C 0.164 175.738 175.800 -0.377 0.000 1.120 163 F CA -0.673 57.065 58.000 -0.436 0.000 1.033 163 F CB 1.269 40.041 39.000 -0.381 0.000 1.126 163 F HN 0.396 nan 8.300 nan 0.000 0.462 164 G N 3.951 112.264 108.800 -0.812 0.000 2.949 164 G HA2 0.512 4.472 3.960 0.001 0.000 0.285 164 G HA3 0.512 4.472 3.960 0.001 0.000 0.285 164 G C -2.603 171.939 174.900 -0.598 0.000 1.395 164 G CA -0.687 44.029 45.100 -0.639 0.000 0.901 164 G HN 0.597 nan 8.290 nan 0.000 0.519 165 Y N 0.222 120.247 120.300 -0.458 0.000 2.401 165 Y HA 0.430 4.980 4.550 0.000 0.000 0.330 165 Y C 0.252 176.049 175.900 -0.171 0.000 1.071 165 Y CA -1.180 56.728 58.100 -0.320 0.000 1.049 165 Y CB 1.420 39.692 38.460 -0.313 0.000 1.239 165 Y HN 0.748 nan 8.280 nan 0.000 0.437 166 K N 5.047 125.108 120.400 -0.564 0.000 3.278 166 K HA -0.213 4.107 4.320 0.001 0.000 0.270 166 K C -0.607 175.854 176.600 -0.233 0.000 0.955 166 K CA 0.963 56.965 56.287 -0.475 0.000 0.723 166 K CB -1.016 31.063 32.500 -0.702 0.000 1.382 166 K HN 0.705 nan 8.250 nan 0.000 0.461 167 M N 0.870 120.382 119.600 -0.146 0.000 2.233 167 M HA 0.194 4.675 4.480 0.001 0.000 0.350 167 M C 0.806 177.072 176.300 -0.057 0.000 1.176 167 M CA 0.226 55.492 55.300 -0.056 0.000 1.150 167 M CB 0.685 33.273 32.600 -0.020 0.000 1.530 167 M HN 0.152 nan 8.290 nan 0.000 0.459 168 M N 1.474 121.032 119.600 -0.071 0.000 2.243 168 M HA 0.034 4.514 4.480 0.001 0.000 0.341 168 M C 1.303 177.510 176.300 -0.155 0.000 1.130 168 M CA 0.217 55.413 55.300 -0.173 0.000 1.162 168 M CB 0.567 32.913 32.600 -0.423 0.000 1.497 168 M HN 0.722 nan 8.290 nan 0.000 0.456 169 E N 1.533 121.697 120.200 -0.060 0.000 2.070 169 E HA -0.279 4.072 4.350 0.001 0.000 0.197 169 E C 1.622 178.231 176.600 0.014 0.000 1.004 169 E CA 2.409 58.809 56.400 0.000 0.000 0.805 169 E CB -0.013 29.707 29.700 0.032 0.000 0.744 169 E HN 0.870 nan 8.360 nan 0.000 0.451 170 H N -2.502 116.525 119.070 -0.072 0.000 2.491 170 H HA -0.016 4.540 4.556 0.001 0.000 0.290 170 H C 1.680 177.036 175.328 0.045 0.000 1.050 170 H CA 1.630 57.651 56.048 -0.045 0.000 1.309 170 H CB -0.402 29.306 29.762 -0.090 0.000 1.392 170 H HN 0.346 nan 8.280 nan 0.000 0.554 171 H N 0.031 118.854 119.070 -0.411 0.000 2.384 171 H HA 0.067 4.624 4.556 0.001 0.000 0.300 171 H C 2.025 177.340 175.328 -0.023 0.000 1.057 171 H CA 0.890 56.785 56.048 -0.255 0.000 1.370 171 H CB 0.315 29.928 29.762 -0.248 0.000 1.417 171 H HN 0.270 nan 8.280 nan 0.000 0.527 172 I N 0.970 121.648 120.570 0.180 0.000 2.286 172 I HA -0.306 3.864 4.170 0.001 0.000 0.248 172 I C 2.628 178.860 176.117 0.192 0.000 1.115 172 I CA 1.256 62.703 61.300 0.245 0.000 1.392 172 I CB -0.276 37.802 38.000 0.131 0.000 1.065 172 I HN 0.370 nan 8.210 nan 0.000 0.418 173 Q N 1.156 121.017 119.800 0.103 0.000 2.135 173 Q HA -0.236 4.104 4.340 0.001 0.000 0.204 173 Q C 2.086 178.108 176.000 0.036 0.000 0.981 173 Q CA 1.466 57.312 55.803 0.073 0.000 0.856 173 Q CB 0.150 28.927 28.738 0.066 0.000 0.902 173 Q HN 0.291 nan 8.270 nan 0.000 0.425 174 K N -0.220 120.155 120.400 -0.042 0.000 2.147 174 K HA -0.118 4.203 4.320 0.001 0.000 0.205 174 K C 1.774 178.256 176.600 -0.196 0.000 1.049 174 K CA 1.125 57.312 56.287 -0.166 0.000 0.936 174 K CB -0.251 32.059 32.500 -0.318 0.000 0.722 174 K HN 0.313 nan 8.250 nan 0.000 0.446 175 F N 1.092 121.069 119.950 0.044 0.000 2.187 175 F HA -0.132 4.395 4.527 0.001 0.000 0.295 175 F C 2.603 178.426 175.800 0.037 0.000 1.091 175 F CA 1.332 59.355 58.000 0.039 0.000 1.308 175 F CB -0.651 38.367 39.000 0.030 0.000 1.030 175 F HN 0.062 nan 8.300 nan 0.000 0.487 176 T N -3.161 111.521 114.554 0.213 0.000 3.035 176 T HA -0.131 4.219 4.350 0.001 0.000 0.268 176 T C 1.355 176.110 174.700 0.091 0.000 1.109 176 T CA 1.248 63.427 62.100 0.133 0.000 1.119 176 T CB -0.413 68.517 68.868 0.104 0.000 0.900 176 T HN 0.044 nan 8.240 nan 0.000 0.503 177 D N 2.025 122.468 120.400 0.073 0.000 2.178 177 D HA 0.001 4.641 4.640 0.001 0.000 0.202 177 D C 1.789 178.117 176.300 0.047 0.000 0.974 177 D CA 0.896 54.922 54.000 0.044 0.000 0.841 177 D CB -0.220 40.592 40.800 0.019 0.000 0.953 177 D HN 0.748 nan 8.370 nan 0.000 0.478 178 I N -4.342 116.268 120.570 0.066 0.000 3.875 178 I HA 0.391 4.561 4.170 0.001 0.000 0.329 178 I C 1.129 177.291 176.117 0.075 0.000 1.295 178 I CA 0.294 61.634 61.300 0.067 0.000 1.129 178 I CB 0.274 38.320 38.000 0.078 0.000 1.008 178 I HN -0.009 nan 8.210 nan 0.000 0.413 179 G N 1.306 110.152 108.800 0.077 0.000 2.184 179 G HA2 -0.186 3.775 3.960 0.001 0.000 0.206 179 G HA3 -0.186 3.775 3.960 0.001 0.000 0.206 179 G C 0.126 175.072 174.900 0.077 0.000 0.995 179 G CA -0.289 44.852 45.100 0.068 0.000 0.651 179 G HN 0.317 nan 8.290 nan 0.000 0.511 180 M N 2.173 121.835 119.600 0.104 0.000 2.233 180 M HA 0.423 4.904 4.480 0.001 0.000 0.350 180 M C 1.170 177.517 176.300 0.078 0.000 1.176 180 M CA 0.262 55.619 55.300 0.094 0.000 1.150 180 M CB 1.083 33.756 32.600 0.121 0.000 1.530 180 M HN 0.497 nan 8.290 nan 0.000 0.459 181 S N 1.767 117.503 115.700 0.059 0.000 2.646 181 S HA 0.546 5.017 4.470 0.001 0.000 0.276 181 S C -0.586 174.049 174.600 0.059 0.000 1.222 181 S CA -0.970 57.262 58.200 0.053 0.000 1.014 181 S CB 1.775 65.000 63.200 0.041 0.000 0.991 181 S HN 0.875 nan 8.310 nan 0.000 0.533 182 C N 1.905 121.241 119.300 0.060 0.000 2.547 182 C HA 0.708 5.169 4.460 0.001 0.000 0.313 182 C C -1.145 173.889 174.990 0.073 0.000 1.191 182 C CA -0.570 58.490 59.018 0.070 0.000 1.474 182 C CB 0.594 28.377 27.740 0.071 0.000 2.081 182 C HN 1.024 nan 8.230 nan 0.000 0.476 183 K N 5.951 126.416 120.400 0.108 0.000 2.535 183 K HA 0.581 4.901 4.320 0.001 0.000 0.253 183 K C -1.246 175.455 176.600 0.168 0.000 0.953 183 K CA -0.183 56.168 56.287 0.107 0.000 0.863 183 K CB 1.415 33.954 32.500 0.066 0.000 1.111 183 K HN 0.649 nan 8.250 nan 0.000 0.431 184 I N 2.770 123.410 120.570 0.117 0.000 2.362 184 I HA 0.328 4.499 4.170 0.001 0.000 0.289 184 I C 0.216 176.400 176.117 0.112 0.000 0.994 184 I CA -0.700 60.671 61.300 0.118 0.000 1.158 184 I CB 1.728 39.768 38.000 0.067 0.000 1.315 184 I HN 0.587 nan 8.210 nan 0.000 0.451 185 A N 5.914 128.827 122.820 0.155 0.000 2.304 185 A HA 0.293 4.613 4.320 0.001 0.000 0.271 185 A C 1.293 178.937 177.584 0.099 0.000 1.091 185 A CA -0.434 51.682 52.037 0.132 0.000 0.812 185 A CB 0.662 19.776 19.000 0.190 0.000 1.056 185 A HN 0.877 nan 8.150 nan 0.000 0.489 186 K N 0.571 121.019 120.400 0.079 0.000 2.103 186 K HA -0.199 4.122 4.320 0.001 0.000 0.207 186 K C 1.432 178.077 176.600 0.075 0.000 1.048 186 K CA 2.058 58.382 56.287 0.062 0.000 0.930 186 K CB -0.317 32.213 32.500 0.050 0.000 0.716 186 K HN 0.913 nan 8.250 nan 0.000 0.444 187 N N -1.541 117.223 118.700 0.107 0.000 2.550 187 N HA -0.047 4.694 4.740 0.001 0.000 0.186 187 N C 1.022 176.653 175.510 0.202 0.000 1.110 187 N CA 0.648 53.784 53.050 0.143 0.000 0.912 187 N CB 0.346 38.923 38.487 0.151 0.000 0.968 187 N HN 0.299 nan 8.380 nan 0.000 0.448 188 G N 0.399 109.283 108.800 0.141 0.000 2.218 188 G HA2 -0.255 3.705 3.960 0.001 0.000 0.216 188 G HA3 -0.255 3.705 3.960 0.001 0.000 0.216 188 G C -0.410 174.573 174.900 0.138 0.000 0.994 188 G CA -0.380 44.754 45.100 0.057 0.000 0.637 188 G HN 0.470 nan 8.290 nan 0.000 0.505 189 N N -0.028 118.828 118.700 0.261 0.000 2.454 189 N HA 0.396 5.136 4.740 0.001 0.000 0.254 189 N C -0.588 175.017 175.510 0.158 0.000 1.228 189 N CA 0.780 53.956 53.050 0.210 0.000 0.900 189 N CB 1.969 40.682 38.487 0.378 0.000 1.089 189 N HN 0.311 nan 8.380 nan 0.000 0.449 190 V N 3.292 123.184 119.914 -0.037 0.000 2.760 190 V HA 0.458 4.578 4.120 0.001 0.000 0.309 190 V C -1.835 174.236 176.094 -0.039 0.000 1.077 190 V CA -0.555 61.778 62.300 0.055 0.000 0.910 190 V CB 1.283 33.087 31.823 -0.031 0.000 1.008 190 V HN 0.525 nan 8.190 nan 0.000 0.424 191 Y N 5.964 126.318 120.300 0.090 0.000 2.338 191 Y HA 0.669 5.220 4.550 0.001 0.000 0.333 191 Y C -0.177 175.725 175.900 0.003 0.000 0.968 191 Y CA -0.894 57.258 58.100 0.087 0.000 1.123 191 Y CB 1.820 40.336 38.460 0.095 0.000 1.165 191 Y HN 0.461 nan 8.280 nan 0.000 0.452 192 L N 4.509 125.763 121.223 0.052 0.000 2.307 192 L HA 0.563 4.904 4.340 0.001 0.000 0.284 192 L C -0.600 176.271 176.870 0.002 0.000 1.023 192 L CA -0.475 54.353 54.840 -0.019 0.000 0.810 192 L CB 1.329 43.273 42.059 -0.192 0.000 1.231 192 L HN 0.589 nan 8.230 nan 0.000 0.423 193 D N 3.738 124.157 120.400 0.031 0.000 2.527 193 D HA 0.681 5.321 4.640 0.001 0.000 0.233 193 D C -0.964 175.359 176.300 0.038 0.000 1.063 193 D CA -0.283 53.739 54.000 0.036 0.000 0.880 193 D CB 3.487 44.313 40.800 0.044 0.000 1.457 193 D HN 0.318 nan 8.370 nan 0.000 0.475 194 I N 0.407 121.001 120.570 0.040 0.000 2.828 194 I HA 0.151 4.321 4.170 0.001 0.000 0.295 194 I C -1.088 175.053 176.117 0.040 0.000 1.459 194 I CA -0.740 60.587 61.300 0.045 0.000 1.015 194 I CB 2.404 40.439 38.000 0.058 0.000 1.345 194 I HN 0.104 nan 8.210 nan 0.000 0.449 195 K N 5.375 125.797 120.400 0.036 0.000 2.401 195 K HA 0.232 4.552 4.320 0.001 0.000 0.278 195 K C -0.352 176.268 176.600 0.034 0.000 1.018 195 K CA -0.169 56.137 56.287 0.032 0.000 0.981 195 K CB 0.642 33.158 32.500 0.027 0.000 0.933 195 K HN 0.509 nan 8.250 nan 0.000 0.477 196 R N 1.746 122.265 120.500 0.033 0.000 2.491 196 R HA 0.078 4.418 4.340 0.001 0.000 0.283 196 R C -0.585 175.732 176.300 0.027 0.000 1.072 196 R CA 0.250 56.370 56.100 0.033 0.000 1.048 196 R CB 0.773 31.094 30.300 0.035 0.000 0.983 196 R HN 0.822 nan 8.270 nan 0.000 0.450 197 S N 0.539 116.255 115.700 0.026 0.000 2.565 197 S HA 0.348 4.819 4.470 0.001 0.000 0.274 197 S C 0.314 174.924 174.600 0.017 0.000 1.144 197 S CA -0.434 57.778 58.200 0.021 0.000 0.849 197 S CB 1.406 64.619 63.200 0.022 0.000 1.103 197 S HN 0.537 nan 8.310 nan 0.000 0.455 198 A N 1.830 124.657 122.820 0.012 0.000 1.917 198 A HA -0.119 4.202 4.320 0.001 0.000 0.219 198 A C 2.067 179.657 177.584 0.010 0.000 1.182 198 A CA 2.014 54.055 52.037 0.007 0.000 0.633 198 A CB -1.008 17.995 19.000 0.005 0.000 0.819 198 A HN 0.952 nan 8.150 nan 0.000 0.448 199 E N 0.407 120.616 120.200 0.015 0.000 2.072 199 E HA -0.178 4.173 4.350 0.001 0.000 0.191 199 E C 1.376 177.993 176.600 0.027 0.000 0.985 199 E CA 1.285 57.696 56.400 0.019 0.000 0.801 199 E CB -0.827 28.884 29.700 0.019 0.000 0.750 199 E HN 0.579 nan 8.360 nan 0.000 0.452 200 N N 1.130 119.849 118.700 0.032 0.000 2.188 200 N HA -0.011 4.729 4.740 0.001 0.000 0.184 200 N C 2.155 177.695 175.510 0.050 0.000 1.018 200 N CA 0.705 53.782 53.050 0.046 0.000 0.858 200 N CB -0.211 38.305 38.487 0.048 0.000 0.989 200 N HN 0.228 nan 8.380 nan 0.000 0.426 201 I N 0.908 121.498 120.570 0.033 0.000 2.179 201 I HA -0.246 3.925 4.170 0.001 0.000 0.242 201 I C 2.373 178.497 176.117 0.011 0.000 1.088 201 I CA 1.139 62.451 61.300 0.021 0.000 1.357 201 I CB -0.173 37.828 38.000 0.001 0.000 1.051 201 I HN 0.091 nan 8.210 nan 0.000 0.409 202 E N 1.358 121.563 120.200 0.009 0.000 2.077 202 E HA -0.211 4.140 4.350 0.001 0.000 0.193 202 E C 2.120 178.735 176.600 0.025 0.000 0.989 202 E CA 1.663 58.067 56.400 0.006 0.000 0.800 202 E CB -0.125 29.578 29.700 0.006 0.000 0.746 202 E HN 0.423 nan 8.360 nan 0.000 0.452 203 A N 0.010 122.854 122.820 0.041 0.000 1.902 203 A HA -0.128 4.193 4.320 0.001 0.000 0.217 203 A C 2.482 180.125 177.584 0.098 0.000 1.181 203 A CA 1.592 53.664 52.037 0.057 0.000 0.623 203 A CB -0.766 18.269 19.000 0.058 0.000 0.818 203 A HN 0.208 nan 8.150 nan 0.000 0.443 204 V N 0.613 120.608 119.914 0.134 0.000 2.295 204 V HA -0.236 3.885 4.120 0.001 0.000 0.246 204 V C 2.417 178.669 176.094 0.263 0.000 1.049 204 V CA 1.792 64.245 62.300 0.254 0.000 1.024 204 V CB -0.633 31.321 31.823 0.219 0.000 0.648 204 V HN 0.516 nan 8.190 nan 0.000 0.447 205 I N 0.082 120.703 120.570 0.086 0.000 2.353 205 I HA -0.151 4.020 4.170 0.001 0.000 0.248 205 I C 2.526 178.683 176.117 0.065 0.000 1.119 205 I CA 1.648 62.926 61.300 -0.036 0.000 1.417 205 I CB -1.798 36.093 38.000 -0.183 0.000 1.078 205 I HN 0.320 nan 8.210 nan 0.000 0.421 206 T N 1.192 115.783 114.554 0.062 0.000 2.746 206 T HA -0.091 4.259 4.350 0.001 0.000 0.267 206 T C 2.231 176.968 174.700 0.061 0.000 1.039 206 T CA 1.092 63.230 62.100 0.062 0.000 1.142 206 T CB -0.295 68.595 68.868 0.035 0.000 0.866 206 T HN 0.093 nan 8.240 nan 0.000 0.444 207 V N 1.605 121.546 119.914 0.046 0.000 2.358 207 V HA -0.150 3.971 4.120 0.001 0.000 0.246 207 V C 2.867 178.920 176.094 -0.068 0.000 1.047 207 V CA 1.646 63.902 62.300 -0.074 0.000 1.035 207 V CB -1.127 30.575 31.823 -0.201 0.000 0.658 207 V HN 0.525 nan 8.190 nan 0.000 0.452 208 A N 0.612 123.536 122.820 0.173 0.000 1.978 208 A HA -0.217 4.103 4.320 0.001 0.000 0.220 208 A C 2.490 180.329 177.584 0.425 0.000 1.170 208 A CA 2.234 54.507 52.037 0.393 0.000 0.636 208 A CB -0.692 18.635 19.000 0.545 0.000 0.810 208 A HN 0.707 nan 8.150 nan 0.000 0.448 209 S N -0.428 115.488 115.700 0.360 0.000 2.481 209 S HA -0.060 4.411 4.470 0.001 0.000 0.231 209 S C 1.192 175.831 174.600 0.065 0.000 0.996 209 S CA 1.129 59.471 58.200 0.236 0.000 0.942 209 S CB -0.273 63.042 63.200 0.192 0.000 0.768 209 S HN 0.684 nan 8.310 nan 0.000 0.520 210 E N 0.620 120.842 120.200 0.036 0.000 2.474 210 E HA 0.312 4.662 4.350 0.001 0.000 0.195 210 E C 0.145 176.729 176.600 -0.027 0.000 1.039 210 E CA -0.300 56.097 56.400 -0.006 0.000 0.881 210 E CB 0.143 29.834 29.700 -0.015 0.000 0.970 210 E HN 0.541 nan 8.360 nan 0.000 0.486 211 L N 0.000 121.180 121.223 -0.071 0.000 2.949 211 L HA 0.000 4.341 4.340 0.001 0.000 0.249 211 L CA 0.000 54.727 54.840 -0.189 0.000 0.813 211 L CB 0.000 41.775 42.059 -0.474 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502