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_E DATA FIRST_RESID 109 DATA SEQUENCE DMEEDKDLML KLLDKNGFVL KKVEIYRSNY LAILEKRTNG IRNFEINNNG DATA SEQUENCE NMRIFGYKMM EHHIQKFTDI GMSCKIAKNG NVYLDIKRSA ENIEAVITVA DATA SEQUENCE SEL 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 109 D HA 0.000 nan 4.640 nan 0.000 0.175 109 D C 0.000 176.287 176.300 -0.022 0.000 2.045 109 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 109 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 110 M N 2.686 122.273 119.600 -0.021 0.000 2.319 110 M HA 0.080 4.560 4.480 0.000 0.000 0.265 110 M C 1.482 177.760 176.300 -0.036 0.000 1.068 110 M CA 1.589 56.874 55.300 -0.024 0.000 1.118 110 M CB -0.217 32.372 32.600 -0.018 0.000 1.395 110 M HN 0.504 nan 8.290 nan 0.000 0.435 111 E N 0.839 121.014 120.200 -0.041 0.000 2.393 111 E HA -0.240 4.110 4.350 0.000 0.000 0.201 111 E C 1.078 177.623 176.600 -0.091 0.000 1.025 111 E CA 1.419 57.782 56.400 -0.063 0.000 0.856 111 E CB -0.382 29.284 29.700 -0.058 0.000 0.771 111 E HN 0.692 nan 8.360 nan 0.000 0.526 112 E N -0.132 120.026 120.200 -0.070 0.000 2.527 112 E HA -0.153 4.197 4.350 0.000 0.000 0.204 112 E C 0.636 177.187 176.600 -0.082 0.000 1.132 112 E CA 0.825 57.180 56.400 -0.075 0.000 0.905 112 E CB -0.333 29.340 29.700 -0.045 0.000 0.875 112 E HN 0.247 nan 8.360 nan 0.000 0.548 113 D N 1.196 121.543 120.400 -0.089 0.000 2.310 113 D HA -0.079 4.561 4.640 0.000 0.000 0.212 113 D C 1.177 177.405 176.300 -0.120 0.000 0.965 113 D CA 0.774 54.726 54.000 -0.079 0.000 0.879 113 D CB 0.075 40.838 40.800 -0.063 0.000 0.921 113 D HN 0.353 nan 8.370 nan 0.000 0.510 114 K N 0.459 120.731 120.400 -0.214 0.000 2.057 114 K HA -0.121 4.199 4.320 0.000 0.000 0.206 114 K C 1.783 178.277 176.600 -0.177 0.000 1.050 114 K CA 0.978 57.042 56.287 -0.371 0.000 0.935 114 K CB 0.026 32.056 32.500 -0.783 0.000 0.715 114 K HN 0.093 nan 8.250 nan 0.000 0.439 115 D N 1.180 121.513 120.400 -0.112 0.000 2.144 115 D HA -0.169 4.471 4.640 0.000 0.000 0.199 115 D C 1.954 178.241 176.300 -0.021 0.000 0.984 115 D CA 0.843 54.821 54.000 -0.036 0.000 0.834 115 D CB 0.162 40.944 40.800 -0.029 0.000 0.955 115 D HN 0.028 nan 8.370 nan 0.000 0.465 116 L N 0.710 121.911 121.223 -0.035 0.000 2.056 116 L HA -0.080 4.260 4.340 0.000 0.000 0.207 116 L C 2.611 179.468 176.870 -0.021 0.000 1.078 116 L CA 1.536 56.362 54.840 -0.023 0.000 0.749 116 L CB -0.723 41.322 42.059 -0.024 0.000 0.901 116 L HN 0.050 nan 8.230 nan 0.000 0.433 117 M N -1.373 118.211 119.600 -0.028 0.000 2.080 117 M HA -0.240 4.240 4.480 0.000 0.000 0.260 117 M C 2.133 178.423 176.300 -0.016 0.000 1.068 117 M CA 1.896 57.180 55.300 -0.026 0.000 1.109 117 M CB -0.158 32.442 32.600 0.000 0.000 1.342 117 M HN 0.342 nan 8.290 nan 0.000 0.405 118 L N -0.107 121.136 121.223 0.033 0.000 2.046 118 L HA -0.250 4.090 4.340 0.000 0.000 0.208 118 L C 2.427 179.309 176.870 0.021 0.000 1.077 118 L CA 1.462 56.333 54.840 0.051 0.000 0.747 118 L CB -0.682 41.433 42.059 0.094 0.000 0.896 118 L HN 0.334 nan 8.230 nan 0.000 0.432 119 K N 0.062 120.469 120.400 0.012 0.000 2.026 119 K HA -0.139 4.181 4.320 0.000 0.000 0.208 119 K C 2.094 178.698 176.600 0.006 0.000 1.048 119 K CA 1.132 57.424 56.287 0.009 0.000 0.929 119 K CB -0.150 32.352 32.500 0.005 0.000 0.713 119 K HN 0.251 nan 8.250 nan 0.000 0.439 120 L N 0.915 122.134 121.223 -0.007 0.000 2.093 120 L HA -0.162 4.178 4.340 0.000 0.000 0.208 120 L C 2.324 179.198 176.870 0.006 0.000 1.085 120 L CA 0.872 55.709 54.840 -0.005 0.000 0.755 120 L CB -0.390 41.656 42.059 -0.023 0.000 0.904 120 L HN 0.193 nan 8.230 nan 0.000 0.435 121 L N -0.271 120.931 121.223 -0.036 0.000 2.046 121 L HA -0.253 4.087 4.340 0.000 0.000 0.208 121 L C 2.195 179.124 176.870 0.098 0.000 1.077 121 L CA 1.628 56.467 54.840 -0.002 0.000 0.747 121 L CB -0.467 41.522 42.059 -0.116 0.000 0.896 121 L HN 0.297 nan 8.230 nan 0.000 0.432 122 D N 0.112 120.541 120.400 0.047 0.000 2.097 122 D HA -0.253 4.387 4.640 0.000 0.000 0.195 122 D C 2.242 178.558 176.300 0.027 0.000 0.989 122 D CA 1.224 55.247 54.000 0.038 0.000 0.827 122 D CB 0.091 40.905 40.800 0.025 0.000 0.966 122 D HN 0.044 nan 8.370 nan 0.000 0.456 123 K N -0.197 120.219 120.400 0.026 0.000 2.152 123 K HA -0.139 4.181 4.320 0.000 0.000 0.206 123 K C 0.787 177.394 176.600 0.012 0.000 1.048 123 K CA 1.353 57.649 56.287 0.016 0.000 0.933 123 K CB -0.043 32.468 32.500 0.018 0.000 0.721 123 K HN 0.138 nan 8.250 nan 0.000 0.447 124 N N -0.775 117.951 118.700 0.044 0.000 2.276 124 N HA 0.113 4.853 4.740 0.000 0.000 0.212 124 N C 0.131 175.535 175.510 -0.176 0.000 1.127 124 N CA 0.531 53.588 53.050 0.012 0.000 0.834 124 N CB 1.191 39.786 38.487 0.179 0.000 1.014 124 N HN 0.387 nan 8.380 nan 0.000 0.491 125 G N 0.205 108.930 108.800 -0.125 0.000 2.148 125 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 125 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 125 G C -0.077 174.667 174.900 -0.259 0.000 0.981 125 G CA -0.344 44.637 45.100 -0.198 0.000 0.670 125 G HN 0.369 nan 8.290 nan 0.000 0.528 126 F N 1.476 121.412 119.950 -0.025 0.000 2.661 126 F HA 0.415 4.942 4.527 0.000 0.000 0.356 126 F C 1.275 177.074 175.800 -0.002 0.000 1.244 126 F CA -0.619 57.375 58.000 -0.010 0.000 1.290 126 F CB 0.565 39.520 39.000 -0.074 0.000 1.677 126 F HN -0.019 nan 8.300 nan 0.000 0.649 127 V N 4.226 124.202 119.914 0.103 0.000 2.644 127 V HA -0.104 4.016 4.120 0.000 0.000 0.305 127 V C 0.450 176.605 176.094 0.102 0.000 1.053 127 V CA 0.003 62.349 62.300 0.076 0.000 1.186 127 V CB 0.000 31.846 31.823 0.037 0.000 0.895 127 V HN 0.240 nan 8.190 nan 0.000 0.490 128 L N 4.912 126.181 121.223 0.077 0.000 2.331 128 L HA 0.433 4.773 4.340 0.000 0.000 0.275 128 L C 1.042 177.939 176.870 0.044 0.000 1.022 128 L CA -0.214 54.669 54.840 0.071 0.000 0.812 128 L CB 1.134 43.226 42.059 0.056 0.000 1.257 128 L HN 0.685 nan 8.230 nan 0.000 0.435 129 K N 1.942 122.367 120.400 0.042 0.000 2.116 129 K HA -0.019 4.301 4.320 0.000 0.000 0.203 129 K C 0.030 176.636 176.600 0.011 0.000 1.052 129 K CA 1.111 57.413 56.287 0.026 0.000 0.952 129 K CB 0.561 33.078 32.500 0.027 0.000 0.729 129 K HN 0.766 nan 8.250 nan 0.000 0.446 130 K N -2.376 118.027 120.400 0.005 0.000 3.138 130 K HA 0.153 4.473 4.320 0.000 0.000 0.309 130 K C -1.662 174.907 176.600 -0.050 0.000 1.090 130 K CA -1.025 55.249 56.287 -0.022 0.000 0.816 130 K CB 0.952 33.435 32.500 -0.029 0.000 1.476 130 K HN -0.194 nan 8.250 nan 0.000 0.380 131 V N 1.203 121.054 119.914 -0.106 0.000 2.448 131 V HA 0.349 4.469 4.120 0.000 0.000 0.295 131 V C -0.787 175.156 176.094 -0.252 0.000 1.025 131 V CA -0.577 61.591 62.300 -0.219 0.000 0.859 131 V CB 1.417 33.057 31.823 -0.306 0.000 0.988 131 V HN 0.663 nan 8.190 nan 0.000 0.431 132 E N 5.100 125.141 120.200 -0.264 0.000 2.133 132 E HA 0.555 4.905 4.350 0.000 0.000 0.274 132 E C -1.101 175.231 176.600 -0.446 0.000 0.930 132 E CA -0.464 55.747 56.400 -0.314 0.000 0.770 132 E CB 2.370 31.985 29.700 -0.142 0.000 1.104 132 E HN 0.543 nan 8.360 nan 0.000 0.403 133 I N 3.839 124.097 120.570 -0.519 0.000 2.339 133 I HA 0.304 4.474 4.170 0.000 0.000 0.290 133 I C -0.798 175.022 176.117 -0.494 0.000 0.994 133 I CA -0.604 60.487 61.300 -0.347 0.000 1.191 133 I CB 0.402 38.317 38.000 -0.141 0.000 1.343 133 I HN 0.447 nan 8.210 nan 0.000 0.458 134 Y N 3.775 124.091 120.300 0.025 0.000 2.650 134 Y HA 0.436 4.986 4.550 0.000 0.000 0.331 134 Y C 1.289 177.211 175.900 0.038 0.000 1.082 134 Y CA -0.951 57.161 58.100 0.021 0.000 1.171 134 Y CB 0.950 39.415 38.460 0.008 0.000 1.326 134 Y HN 0.396 nan 8.280 nan 0.000 0.513 135 R N 0.157 120.772 120.500 0.193 0.000 2.081 135 R HA -0.142 4.198 4.340 0.000 0.000 0.235 135 R C 1.453 177.816 176.300 0.105 0.000 1.131 135 R CA 2.215 58.383 56.100 0.113 0.000 0.960 135 R CB -0.213 30.135 30.300 0.080 0.000 0.856 135 R HN 0.788 nan 8.270 nan 0.000 0.436 136 S N -1.251 114.517 115.700 0.114 0.000 2.511 136 S HA 0.119 4.589 4.470 0.000 0.000 0.214 136 S C 0.228 174.889 174.600 0.101 0.000 0.997 136 S CA -0.535 57.713 58.200 0.079 0.000 0.908 136 S CB 0.279 63.500 63.200 0.036 0.000 0.803 136 S HN 0.219 nan 8.310 nan 0.000 0.504 137 N N -0.066 118.737 118.700 0.171 0.000 2.264 137 N HA 0.405 5.145 4.740 0.000 0.000 0.288 137 N C -2.349 173.343 175.510 0.302 0.000 1.094 137 N CA -0.658 52.511 53.050 0.198 0.000 0.817 137 N CB 1.774 40.335 38.487 0.123 0.000 1.604 137 N HN 0.284 nan 8.380 nan 0.000 0.473 138 Y N 3.235 123.604 120.300 0.114 0.000 2.345 138 Y HA 0.554 5.104 4.550 -0.000 0.000 0.331 138 Y C -1.208 174.754 175.900 0.102 0.000 0.959 138 Y CA -0.708 57.445 58.100 0.089 0.000 1.204 138 Y CB 0.691 39.183 38.460 0.053 0.000 1.135 138 Y HN 0.396 nan 8.280 nan 0.000 0.477 139 L N 6.640 127.812 121.223 -0.085 0.000 2.298 139 L HA 0.679 5.019 4.340 0.000 0.000 0.284 139 L C -0.241 176.568 176.870 -0.100 0.000 1.013 139 L CA -1.060 53.776 54.840 -0.007 0.000 0.824 139 L CB 1.572 43.682 42.059 0.086 0.000 1.221 139 L HN 0.772 nan 8.230 nan 0.000 0.418 140 A N 5.929 128.764 122.820 0.025 0.000 2.366 140 A HA 0.601 4.921 4.320 0.000 0.000 0.322 140 A C -0.146 177.506 177.584 0.114 0.000 1.397 140 A CA -0.343 51.722 52.037 0.047 0.000 0.984 140 A CB -0.209 18.872 19.000 0.135 0.000 1.149 140 A HN 0.694 nan 8.150 nan 0.000 0.540 141 I N 3.834 124.445 120.570 0.069 0.000 2.312 141 I HA 0.147 4.317 4.170 0.000 0.000 0.291 141 I C -0.041 176.136 176.117 0.100 0.000 1.031 141 I CA -0.263 61.089 61.300 0.087 0.000 1.293 141 I CB 0.999 39.035 38.000 0.059 0.000 1.403 141 I HN 0.503 nan 8.210 nan 0.000 0.484 142 L N 5.605 126.906 121.223 0.131 0.000 2.453 142 L HA 0.011 4.351 4.340 0.000 0.000 0.272 142 L C 1.601 178.528 176.870 0.095 0.000 1.182 142 L CA 0.086 55.016 54.840 0.149 0.000 0.858 142 L CB 0.507 42.682 42.059 0.193 0.000 1.120 142 L HN 0.627 nan 8.230 nan 0.000 0.474 143 E N 2.507 122.760 120.200 0.089 0.000 2.077 143 E HA -0.098 4.252 4.350 0.000 0.000 0.193 143 E C -0.131 176.498 176.600 0.050 0.000 0.989 143 E CA 1.620 58.054 56.400 0.057 0.000 0.800 143 E CB 0.354 30.083 29.700 0.049 0.000 0.746 143 E HN 0.261 nan 8.360 nan 0.000 0.452 144 K N 0.646 121.085 120.400 0.065 0.000 2.397 144 K HA 0.285 4.605 4.320 0.000 0.000 0.253 144 K C -0.784 175.855 176.600 0.066 0.000 0.932 144 K CA -0.864 55.455 56.287 0.052 0.000 0.795 144 K CB 1.723 34.250 32.500 0.046 0.000 1.159 144 K HN 0.013 nan 8.250 nan 0.000 0.424 145 R N 1.181 121.704 120.500 0.039 0.000 2.484 145 R HA 0.075 4.415 4.340 0.000 0.000 0.293 145 R C -0.736 175.598 176.300 0.056 0.000 1.023 145 R CA 0.733 56.851 56.100 0.029 0.000 1.037 145 R CB 0.243 30.544 30.300 0.002 0.000 0.951 145 R HN 0.417 nan 8.270 nan 0.000 0.418 146 T N 5.013 119.614 114.554 0.079 0.000 2.833 146 T HA 0.210 4.560 4.350 0.000 0.000 0.297 146 T C -0.328 174.416 174.700 0.073 0.000 1.015 146 T CA -0.687 61.480 62.100 0.111 0.000 0.963 146 T CB 0.727 69.734 68.868 0.232 0.000 0.955 146 T HN 0.884 nan 8.240 nan 0.000 0.449 147 N N 2.143 120.877 118.700 0.056 0.000 2.735 147 N HA -0.243 4.497 4.740 0.000 0.000 0.248 147 N C 1.145 176.679 175.510 0.040 0.000 1.083 147 N CA 0.736 53.813 53.050 0.044 0.000 0.703 147 N CB -0.998 37.395 38.487 -0.157 0.000 1.005 147 N HN 1.163 nan 8.380 nan 0.000 0.550 148 G N -1.090 107.722 108.800 0.021 0.000 2.205 148 G HA2 -0.335 3.625 3.960 0.000 0.000 0.261 148 G HA3 -0.335 3.625 3.960 0.000 0.000 0.261 148 G C 0.248 175.083 174.900 -0.108 0.000 0.980 148 G CA 0.350 45.436 45.100 -0.022 0.000 0.632 148 G HN 0.473 nan 8.290 nan 0.000 0.533 149 I N 0.755 121.256 120.570 -0.115 0.000 2.496 149 I HA 0.296 4.466 4.170 0.000 0.000 0.285 149 I C 1.684 177.688 176.117 -0.189 0.000 1.080 149 I CA -0.281 60.882 61.300 -0.228 0.000 1.404 149 I CB 0.988 38.831 38.000 -0.261 0.000 1.403 149 I HN 0.108 nan 8.210 nan 0.000 0.539 150 R N 3.637 123.971 120.500 -0.276 0.000 2.102 150 R HA 0.232 4.572 4.340 0.000 0.000 0.208 150 R C -0.095 176.168 176.300 -0.062 0.000 1.131 150 R CA 0.300 56.296 56.100 -0.173 0.000 1.054 150 R CB 0.191 30.320 30.300 -0.285 0.000 0.954 150 R HN 0.616 nan 8.270 nan 0.000 0.465 151 N N -0.129 118.522 118.700 -0.081 0.000 2.357 151 N HA 0.301 5.042 4.740 0.000 0.000 0.284 151 N C -1.426 173.989 175.510 -0.159 0.000 1.236 151 N CA -0.478 52.581 53.050 0.015 0.000 0.774 151 N CB 1.597 40.165 38.487 0.135 0.000 1.534 151 N HN -0.129 nan 8.380 nan 0.000 0.478 152 F N 0.714 120.660 119.950 -0.008 0.000 2.467 152 F HA 0.393 4.920 4.527 0.000 0.000 0.336 152 F C 0.387 176.215 175.800 0.046 0.000 1.123 152 F CA -0.442 57.541 58.000 -0.028 0.000 0.964 152 F CB 1.549 40.507 39.000 -0.070 0.000 1.136 152 F HN 0.232 nan 8.300 nan 0.000 0.447 153 E N 3.607 123.923 120.200 0.194 0.000 2.336 153 E HA 0.642 4.992 4.350 0.000 0.000 0.267 153 E C -1.203 175.504 176.600 0.178 0.000 0.906 153 E CA -0.913 55.604 56.400 0.194 0.000 0.781 153 E CB 3.142 32.918 29.700 0.125 0.000 1.261 153 E HN 0.416 nan 8.360 nan 0.000 0.436 154 I N 2.175 122.869 120.570 0.207 0.000 2.448 154 I HA 0.220 4.390 4.170 0.000 0.000 0.281 154 I C -0.581 175.604 176.117 0.114 0.000 1.027 154 I CA -0.593 60.777 61.300 0.118 0.000 1.111 154 I CB 1.114 39.130 38.000 0.028 0.000 1.236 154 I HN 0.422 nan 8.210 nan 0.000 0.452 155 N N 3.993 122.737 118.700 0.074 0.000 2.492 155 N HA 0.204 4.944 4.740 0.000 0.000 0.289 155 N C 0.494 176.026 175.510 0.038 0.000 1.133 155 N CA -0.271 52.815 53.050 0.060 0.000 0.961 155 N CB 1.481 39.991 38.487 0.038 0.000 1.186 155 N HN 0.436 nan 8.380 nan 0.000 0.493 156 N N 1.014 119.736 118.700 0.036 0.000 2.520 156 N HA -0.131 4.609 4.740 0.000 0.000 0.185 156 N C 0.562 176.079 175.510 0.011 0.000 1.068 156 N CA 0.577 53.640 53.050 0.023 0.000 0.911 156 N CB -0.240 38.263 38.487 0.026 0.000 0.961 156 N HN 0.619 nan 8.380 nan 0.000 0.446 157 N N -0.471 118.234 118.700 0.009 0.000 2.521 157 N HA 0.071 4.811 4.740 0.000 0.000 0.188 157 N C 1.029 176.541 175.510 0.003 0.000 1.146 157 N CA 0.757 53.808 53.050 0.002 0.000 0.893 157 N CB -0.161 38.324 38.487 -0.004 0.000 0.975 157 N HN 0.105 nan 8.380 nan 0.000 0.451 158 G N -1.273 107.530 108.800 0.006 0.000 2.157 158 G HA2 -0.254 3.706 3.960 0.000 0.000 0.239 158 G HA3 -0.254 3.706 3.960 0.000 0.000 0.239 158 G C -0.547 174.359 174.900 0.010 0.000 0.982 158 G CA -0.137 44.966 45.100 0.005 0.000 0.650 158 G HN 0.460 nan 8.290 nan 0.000 0.527 159 N N -0.002 118.706 118.700 0.014 0.000 2.430 159 N HA 0.661 5.401 4.740 0.000 0.000 0.298 159 N C -0.093 175.435 175.510 0.031 0.000 1.130 159 N CA -0.537 52.526 53.050 0.021 0.000 0.894 159 N CB 1.455 39.954 38.487 0.019 0.000 1.209 159 N HN 0.395 nan 8.380 nan 0.000 0.503 160 M N 1.074 120.696 119.600 0.036 0.000 2.300 160 M HA 0.438 4.918 4.480 0.000 0.000 0.348 160 M C -0.705 175.621 176.300 0.043 0.000 1.151 160 M CA -0.500 54.831 55.300 0.052 0.000 1.046 160 M CB 1.574 34.209 32.600 0.059 0.000 1.647 160 M HN 0.496 nan 8.290 nan 0.000 0.451 161 R N 4.106 124.633 120.500 0.046 0.000 2.771 161 R HA 0.714 5.054 4.340 0.000 0.000 0.274 161 R C -1.957 174.307 176.300 -0.059 0.000 0.987 161 R CA -0.590 55.517 56.100 0.011 0.000 0.908 161 R CB 1.920 32.248 30.300 0.046 0.000 1.213 161 R HN 0.852 nan 8.270 nan 0.000 0.468 162 I N 3.620 124.090 120.570 -0.166 0.000 2.406 162 I HA 0.344 4.514 4.170 0.000 0.000 0.290 162 I C -1.127 174.865 176.117 -0.208 0.000 0.999 162 I CA -0.809 60.267 61.300 -0.373 0.000 1.124 162 I CB 1.698 39.293 38.000 -0.675 0.000 1.289 162 I HN 0.498 nan 8.210 nan 0.000 0.441 163 F N 6.154 125.874 119.950 -0.384 0.000 2.426 163 F HA 0.811 5.338 4.527 -0.000 0.000 0.348 163 F C 0.060 175.642 175.800 -0.364 0.000 1.124 163 F CA -0.755 57.009 58.000 -0.393 0.000 1.008 163 F CB 1.154 39.983 39.000 -0.285 0.000 1.139 163 F HN 0.395 nan 8.300 nan 0.000 0.452 164 G N 4.029 112.404 108.800 -0.709 0.000 2.949 164 G HA2 0.490 4.450 3.960 0.000 0.000 0.285 164 G HA3 0.490 4.450 3.960 0.000 0.000 0.285 164 G C -2.550 172.028 174.900 -0.537 0.000 1.395 164 G CA -0.729 44.006 45.100 -0.607 0.000 0.901 164 G HN 0.599 nan 8.290 nan 0.000 0.519 165 Y N 0.327 120.369 120.300 -0.430 0.000 2.361 165 Y HA 0.437 4.987 4.550 -0.000 0.000 0.328 165 Y C 0.453 176.252 175.900 -0.169 0.000 1.044 165 Y CA -0.987 56.933 58.100 -0.299 0.000 1.085 165 Y CB 1.432 39.722 38.460 -0.283 0.000 1.194 165 Y HN 0.704 nan 8.280 nan 0.000 0.438 166 K N 5.365 125.363 120.400 -0.669 0.000 3.311 166 K HA -0.230 4.090 4.320 0.000 0.000 0.270 166 K C -0.512 175.928 176.600 -0.268 0.000 0.927 166 K CA 0.965 56.931 56.287 -0.535 0.000 0.706 166 K CB -0.984 31.045 32.500 -0.785 0.000 1.418 166 K HN 0.739 nan 8.250 nan 0.000 0.459 167 M N 0.638 120.130 119.600 -0.179 0.000 2.243 167 M HA 0.135 4.616 4.480 0.000 0.000 0.341 167 M C 0.890 177.136 176.300 -0.089 0.000 1.130 167 M CA 0.415 55.664 55.300 -0.086 0.000 1.162 167 M CB 0.544 33.111 32.600 -0.054 0.000 1.497 167 M HN 0.156 nan 8.290 nan 0.000 0.456 168 M N 1.504 121.041 119.600 -0.106 0.000 2.238 168 M HA -0.003 4.477 4.480 0.000 0.000 0.347 168 M C 1.182 177.350 176.300 -0.220 0.000 1.173 168 M CA -0.037 55.127 55.300 -0.227 0.000 1.147 168 M CB 0.743 33.049 32.600 -0.489 0.000 1.547 168 M HN 0.642 nan 8.290 nan 0.000 0.455 169 E N 1.666 121.794 120.200 -0.119 0.000 2.097 169 E HA -0.246 4.104 4.350 0.000 0.000 0.196 169 E C 1.579 178.163 176.600 -0.028 0.000 1.000 169 E CA 2.357 58.732 56.400 -0.041 0.000 0.804 169 E CB -0.166 29.537 29.700 0.004 0.000 0.740 169 E HN 0.788 nan 8.360 nan 0.000 0.454 170 H N -2.835 116.197 119.070 -0.064 0.000 2.521 170 H HA 0.045 4.601 4.556 -0.000 0.000 0.286 170 H C 1.712 177.058 175.328 0.031 0.000 1.034 170 H CA 1.757 57.773 56.048 -0.053 0.000 1.278 170 H CB -0.449 29.246 29.762 -0.111 0.000 1.386 170 H HN 0.374 nan 8.280 nan 0.000 0.567 171 H N -0.178 118.686 119.070 -0.344 0.000 2.370 171 H HA 0.126 4.682 4.556 0.000 0.000 0.304 171 H C 1.970 177.319 175.328 0.035 0.000 1.055 171 H CA 0.806 56.756 56.048 -0.163 0.000 1.373 171 H CB 0.351 29.997 29.762 -0.192 0.000 1.423 171 H HN 0.246 nan 8.280 nan 0.000 0.533 172 I N 0.999 121.680 120.570 0.184 0.000 2.264 172 I HA -0.306 3.864 4.170 0.000 0.000 0.248 172 I C 2.588 178.824 176.117 0.199 0.000 1.111 172 I CA 1.273 62.710 61.300 0.228 0.000 1.382 172 I CB -0.259 37.801 38.000 0.100 0.000 1.060 172 I HN 0.364 nan 8.210 nan 0.000 0.418 173 Q N 1.251 121.117 119.800 0.110 0.000 2.135 173 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 173 Q C 2.131 178.160 176.000 0.049 0.000 0.981 173 Q CA 1.462 57.312 55.803 0.078 0.000 0.856 173 Q CB 0.129 28.906 28.738 0.066 0.000 0.902 173 Q HN 0.323 nan 8.270 nan 0.000 0.425 174 K N -0.294 120.098 120.400 -0.012 0.000 2.147 174 K HA -0.130 4.190 4.320 0.000 0.000 0.205 174 K C 1.773 178.255 176.600 -0.196 0.000 1.049 174 K CA 1.135 57.332 56.287 -0.150 0.000 0.936 174 K CB -0.155 32.170 32.500 -0.293 0.000 0.722 174 K HN 0.307 nan 8.250 nan 0.000 0.446 175 F N 0.886 120.860 119.950 0.039 0.000 2.270 175 F HA -0.123 4.404 4.527 0.000 0.000 0.295 175 F C 2.663 178.480 175.800 0.028 0.000 1.087 175 F CA 1.278 59.296 58.000 0.030 0.000 1.365 175 F CB -0.626 38.382 39.000 0.014 0.000 1.056 175 F HN 0.058 nan 8.300 nan 0.000 0.506 176 T N -3.151 111.526 114.554 0.205 0.000 2.995 176 T HA -0.138 4.212 4.350 0.000 0.000 0.269 176 T C 1.411 176.162 174.700 0.085 0.000 1.091 176 T CA 1.232 63.407 62.100 0.125 0.000 1.128 176 T CB -0.437 68.488 68.868 0.095 0.000 0.891 176 T HN 0.039 nan 8.240 nan 0.000 0.492 177 D N 2.027 122.467 120.400 0.067 0.000 2.221 177 D HA -0.033 4.607 4.640 0.000 0.000 0.204 177 D C 1.697 178.022 176.300 0.041 0.000 0.982 177 D CA 0.928 54.952 54.000 0.040 0.000 0.857 177 D CB -0.226 40.583 40.800 0.015 0.000 0.934 177 D HN 0.767 nan 8.370 nan 0.000 0.475 178 I N -4.775 115.830 120.570 0.059 0.000 3.904 178 I HA 0.421 4.591 4.170 0.000 0.000 0.333 178 I C 1.104 177.261 176.117 0.067 0.000 1.361 178 I CA 0.169 61.504 61.300 0.059 0.000 1.116 178 I CB 0.439 38.479 38.000 0.066 0.000 1.028 178 I HN -0.032 nan 8.210 nan 0.000 0.398 179 G N 1.364 110.204 108.800 0.068 0.000 2.179 179 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 179 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 179 G C 0.140 175.080 174.900 0.067 0.000 0.990 179 G CA -0.232 44.904 45.100 0.059 0.000 0.646 179 G HN 0.338 nan 8.290 nan 0.000 0.517 180 M N 1.741 121.395 119.600 0.091 0.000 2.228 180 M HA 0.379 4.859 4.480 0.000 0.000 0.351 180 M C 0.765 177.105 176.300 0.066 0.000 1.233 180 M CA 0.264 55.614 55.300 0.084 0.000 1.129 180 M CB 0.963 33.631 32.600 0.113 0.000 1.604 180 M HN 0.143 nan 8.290 nan 0.000 0.457 181 S N 1.198 116.928 115.700 0.049 0.000 2.603 181 S HA 0.354 4.824 4.470 0.000 0.000 0.268 181 S C -0.683 173.945 174.600 0.048 0.000 1.317 181 S CA -0.768 57.458 58.200 0.043 0.000 1.012 181 S CB 1.130 64.349 63.200 0.032 0.000 0.926 181 S HN 0.847 nan 8.310 nan 0.000 0.539 182 C N 2.940 122.269 119.300 0.049 0.000 2.608 182 C HA 0.699 5.159 4.460 0.000 0.000 0.325 182 C C -1.007 174.022 174.990 0.065 0.000 1.147 182 C CA -0.762 58.291 59.018 0.058 0.000 1.359 182 C CB 0.644 28.418 27.740 0.055 0.000 1.912 182 C HN 0.953 nan 8.230 nan 0.000 0.466 183 K N 6.249 126.711 120.400 0.103 0.000 2.507 183 K HA 0.646 4.966 4.320 0.000 0.000 0.252 183 K C -1.456 175.245 176.600 0.168 0.000 0.943 183 K CA -0.450 55.901 56.287 0.107 0.000 0.808 183 K CB 0.967 33.511 32.500 0.074 0.000 1.142 183 K HN 0.801 nan 8.250 nan 0.000 0.426 184 I N 4.050 124.686 120.570 0.109 0.000 2.328 184 I HA 0.293 4.463 4.170 0.000 0.000 0.287 184 I C 0.308 176.488 176.117 0.106 0.000 1.012 184 I CA -0.689 60.674 61.300 0.105 0.000 1.195 184 I CB 1.641 39.667 38.000 0.044 0.000 1.350 184 I HN 0.676 nan 8.210 nan 0.000 0.464 185 A N 6.129 129.048 122.820 0.165 0.000 2.313 185 A HA 0.322 4.642 4.320 0.000 0.000 0.261 185 A C 1.163 178.803 177.584 0.093 0.000 1.090 185 A CA -0.354 51.766 52.037 0.139 0.000 0.807 185 A CB 0.475 19.612 19.000 0.227 0.000 1.055 185 A HN 0.820 nan 8.150 nan 0.000 0.492 186 K N 0.559 121.001 120.400 0.071 0.000 2.152 186 K HA -0.177 4.143 4.320 0.000 0.000 0.206 186 K C 1.195 177.833 176.600 0.064 0.000 1.048 186 K CA 1.913 58.231 56.287 0.052 0.000 0.933 186 K CB -0.244 32.281 32.500 0.042 0.000 0.721 186 K HN 0.886 nan 8.250 nan 0.000 0.447 187 N N -0.503 118.256 118.700 0.098 0.000 2.449 187 N HA -0.015 4.725 4.740 0.000 0.000 0.191 187 N C 0.951 176.552 175.510 0.153 0.000 1.161 187 N CA 0.428 53.554 53.050 0.126 0.000 0.863 187 N CB 0.531 39.106 38.487 0.147 0.000 0.980 187 N HN 0.202 nan 8.380 nan 0.000 0.458 188 G N 0.707 109.553 108.800 0.077 0.000 2.217 188 G HA2 -0.295 3.665 3.960 0.000 0.000 0.246 188 G HA3 -0.295 3.665 3.960 0.000 0.000 0.246 188 G C -0.329 174.555 174.900 -0.027 0.000 0.990 188 G CA -0.231 44.840 45.100 -0.048 0.000 0.627 188 G HN 0.528 nan 8.290 nan 0.000 0.522 189 N N 0.064 118.854 118.700 0.150 0.000 2.492 189 N HA 0.395 5.135 4.740 0.000 0.000 0.260 189 N C -0.211 175.314 175.510 0.026 0.000 1.215 189 N CA 0.239 53.354 53.050 0.108 0.000 0.923 189 N CB 1.269 39.939 38.487 0.306 0.000 1.092 189 N HN 0.131 nan 8.380 nan 0.000 0.448 190 V N 3.024 122.818 119.914 -0.199 0.000 2.495 190 V HA 0.332 4.452 4.120 0.000 0.000 0.298 190 V C -1.092 174.838 176.094 -0.274 0.000 1.031 190 V CA -0.659 61.566 62.300 -0.126 0.000 0.871 190 V CB 0.803 32.540 31.823 -0.144 0.000 0.988 190 V HN 0.520 nan 8.190 nan 0.000 0.432 191 Y N 4.592 124.928 120.300 0.059 0.000 2.326 191 Y HA 0.668 5.218 4.550 -0.000 0.000 0.329 191 Y C -0.252 175.636 175.900 -0.019 0.000 0.973 191 Y CA -0.725 57.406 58.100 0.052 0.000 1.162 191 Y CB 1.590 40.079 38.460 0.049 0.000 1.147 191 Y HN 0.414 nan 8.280 nan 0.000 0.456 192 L N 4.455 125.694 121.223 0.028 0.000 2.313 192 L HA 0.579 4.919 4.340 0.000 0.000 0.283 192 L C -0.985 175.878 176.870 -0.012 0.000 1.013 192 L CA -0.448 54.372 54.840 -0.033 0.000 0.816 192 L CB 1.678 43.621 42.059 -0.194 0.000 1.236 192 L HN 0.613 nan 8.230 nan 0.000 0.419 193 D N 3.149 123.560 120.400 0.019 0.000 2.527 193 D HA 0.773 5.413 4.640 0.000 0.000 0.233 193 D C -1.009 175.308 176.300 0.029 0.000 1.063 193 D CA -0.352 53.663 54.000 0.025 0.000 0.880 193 D CB 3.136 43.955 40.800 0.031 0.000 1.457 193 D HN 0.298 nan 8.370 nan 0.000 0.475 194 I N 0.327 120.916 120.570 0.031 0.000 2.908 194 I HA 0.268 4.438 4.170 0.000 0.000 0.300 194 I C -1.409 174.727 176.117 0.032 0.000 1.385 194 I CA -1.012 60.311 61.300 0.037 0.000 1.004 194 I CB 1.633 39.664 38.000 0.053 0.000 1.309 194 I HN 0.164 nan 8.210 nan 0.000 0.449 195 K N 5.226 125.643 120.400 0.028 0.000 2.451 195 K HA 0.120 4.440 4.320 0.000 0.000 0.280 195 K C -0.058 176.556 176.600 0.023 0.000 1.020 195 K CA -0.175 56.125 56.287 0.021 0.000 1.008 195 K CB 0.163 32.674 32.500 0.018 0.000 0.917 195 K HN 0.305 nan 8.250 nan 0.000 0.478 196 R N 2.604 123.114 120.500 0.017 0.000 2.370 196 R HA 0.126 4.466 4.340 0.000 0.000 0.309 196 R C -0.801 175.503 176.300 0.007 0.000 1.059 196 R CA 0.288 56.396 56.100 0.013 0.000 0.981 196 R CB -0.145 30.158 30.300 0.006 0.000 0.972 196 R HN 0.958 nan 8.270 nan 0.000 0.437 197 S N 2.014 117.719 115.700 0.009 0.000 2.567 197 S HA 0.386 4.856 4.470 0.000 0.000 0.270 197 S C 0.464 175.067 174.600 0.005 0.000 1.152 197 S CA -0.369 57.834 58.200 0.005 0.000 0.835 197 S CB 1.348 64.553 63.200 0.009 0.000 1.115 197 S HN 0.524 nan 8.310 nan 0.000 0.459 198 A N 1.114 123.934 122.820 0.000 0.000 1.917 198 A HA -0.122 4.198 4.320 0.000 0.000 0.219 198 A C 1.960 179.549 177.584 0.009 0.000 1.182 198 A CA 2.121 54.158 52.037 0.000 0.000 0.633 198 A CB -1.193 17.806 19.000 -0.002 0.000 0.819 198 A HN 0.995 nan 8.150 nan 0.000 0.448 199 E N -0.288 119.919 120.200 0.012 0.000 2.051 199 E HA -0.224 4.126 4.350 0.000 0.000 0.192 199 E C 1.665 178.281 176.600 0.027 0.000 0.991 199 E CA 1.370 57.781 56.400 0.018 0.000 0.799 199 E CB -0.160 29.550 29.700 0.017 0.000 0.748 199 E HN 0.569 nan 8.360 nan 0.000 0.449 200 N N 0.546 119.264 118.700 0.030 0.000 2.270 200 N HA -0.089 4.651 4.740 0.000 0.000 0.181 200 N C 1.939 177.481 175.510 0.054 0.000 1.016 200 N CA 0.805 53.882 53.050 0.044 0.000 0.870 200 N CB -0.130 38.383 38.487 0.043 0.000 0.979 200 N HN 0.298 nan 8.380 nan 0.000 0.431 201 I N 1.130 121.723 120.570 0.039 0.000 2.179 201 I HA -0.219 3.951 4.170 0.000 0.000 0.242 201 I C 2.414 178.553 176.117 0.036 0.000 1.088 201 I CA 1.073 62.395 61.300 0.038 0.000 1.357 201 I CB -0.153 37.856 38.000 0.014 0.000 1.051 201 I HN 0.197 nan 8.210 nan 0.000 0.409 202 E N 1.116 121.333 120.200 0.029 0.000 2.077 202 E HA -0.239 4.111 4.350 0.000 0.000 0.193 202 E C 2.274 178.902 176.600 0.047 0.000 0.989 202 E CA 1.286 57.703 56.400 0.029 0.000 0.800 202 E CB -0.001 29.712 29.700 0.022 0.000 0.746 202 E HN 0.477 nan 8.360 nan 0.000 0.452 203 A N 0.506 123.359 122.820 0.054 0.000 1.865 203 A HA -0.165 4.155 4.320 0.000 0.000 0.217 203 A C 2.420 180.067 177.584 0.105 0.000 1.191 203 A CA 1.638 53.714 52.037 0.066 0.000 0.623 203 A CB -0.828 18.210 19.000 0.063 0.000 0.826 203 A HN 0.223 nan 8.150 nan 0.000 0.444 204 V N 0.612 120.611 119.914 0.142 0.000 2.295 204 V HA -0.249 3.871 4.120 0.000 0.000 0.246 204 V C 2.433 178.691 176.094 0.274 0.000 1.049 204 V CA 1.838 64.289 62.300 0.252 0.000 1.024 204 V CB -0.670 31.292 31.823 0.232 0.000 0.648 204 V HN 0.523 nan 8.190 nan 0.000 0.447 205 I N 0.139 120.791 120.570 0.137 0.000 2.315 205 I HA -0.171 3.999 4.170 0.000 0.000 0.248 205 I C 2.503 178.690 176.117 0.116 0.000 1.117 205 I CA 1.718 63.046 61.300 0.046 0.000 1.404 205 I CB -1.710 36.244 38.000 -0.077 0.000 1.071 205 I HN 0.339 nan 8.210 nan 0.000 0.419 206 T N 1.084 115.697 114.554 0.098 0.000 2.777 206 T HA -0.081 4.269 4.350 0.000 0.000 0.266 206 T C 2.229 176.973 174.700 0.074 0.000 1.040 206 T CA 1.059 63.210 62.100 0.085 0.000 1.141 206 T CB -0.264 68.636 68.868 0.052 0.000 0.868 206 T HN 0.095 nan 8.240 nan 0.000 0.444 207 V N 1.730 121.672 119.914 0.047 0.000 2.295 207 V HA -0.179 3.941 4.120 0.000 0.000 0.246 207 V C 2.885 178.917 176.094 -0.104 0.000 1.049 207 V CA 1.760 64.003 62.300 -0.096 0.000 1.024 207 V CB -1.179 30.502 31.823 -0.238 0.000 0.648 207 V HN 0.526 nan 8.190 nan 0.000 0.447 208 A N 0.656 123.560 122.820 0.140 0.000 1.933 208 A HA -0.213 4.107 4.320 0.000 0.000 0.218 208 A C 2.517 180.363 177.584 0.436 0.000 1.175 208 A CA 2.254 54.508 52.037 0.362 0.000 0.628 208 A CB -0.755 18.551 19.000 0.511 0.000 0.814 208 A HN 0.702 nan 8.150 nan 0.000 0.444 209 S N -0.338 115.605 115.700 0.404 0.000 2.447 209 S HA -0.081 4.389 4.470 0.000 0.000 0.233 209 S C 1.127 175.803 174.600 0.126 0.000 1.006 209 S CA 1.249 59.643 58.200 0.325 0.000 0.957 209 S CB -0.290 63.060 63.200 0.249 0.000 0.773 209 S HN 0.670 nan 8.310 nan 0.000 0.507 210 E N 0.594 120.843 120.200 0.081 0.000 2.465 210 E HA 0.346 4.696 4.350 0.000 0.000 0.195 210 E C -0.001 176.605 176.600 0.011 0.000 1.028 210 E CA -0.335 56.081 56.400 0.028 0.000 0.899 210 E CB 0.228 29.933 29.700 0.009 0.000 1.032 210 E HN 0.526 nan 8.360 nan 0.000 0.468 211 L N 0.000 121.226 121.223 0.005 0.000 2.949 211 L HA 0.000 4.340 4.340 0.000 0.000 0.249 211 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 211 L CB 0.000 41.952 42.059 -0.178 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502