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 2op5_1_D DATA FIRST_RESID 8 DATA SEQUENCE AFLNSLFXDF TSENELELFL KSLDEVWSED LYSRLSAAGL IRHVISKVWN DATA SEQUENCE XEQHRISXVF EYDSKEGYQK CQEIIDKEFG ITLKEKLKKF VFKIHNNRGV DATA SEQUENCE VVSEFIR 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.744 177.584 0.266 0.000 1.274 8 A CA 0.000 52.153 52.037 0.194 0.000 0.836 8 A CB 0.000 19.079 19.000 0.132 0.000 0.831 9 F N 0.793 120.839 119.950 0.160 0.000 2.565 9 F HA 0.822 5.339 4.527 -0.017 0.000 0.313 9 F C -1.200 174.754 175.800 0.257 0.000 1.091 9 F CA -0.874 57.222 58.000 0.160 0.000 0.915 9 F CB 1.870 40.950 39.000 0.134 0.000 1.208 9 F HN 0.707 nan 8.300 nan 0.000 0.453 10 L N 4.600 125.669 121.223 -0.257 0.000 2.388 10 L HA 0.565 4.890 4.340 -0.025 0.000 0.264 10 L C -1.619 175.191 176.870 -0.101 0.000 0.998 10 L CA -0.428 54.389 54.840 -0.038 0.000 0.817 10 L CB 1.946 43.956 42.059 -0.082 0.000 1.338 10 L HN 0.644 nan 8.230 nan 0.000 0.414 11 N N 1.618 120.422 118.700 0.174 0.000 2.573 11 N HA 0.307 5.032 4.740 -0.025 0.000 0.262 11 N C -1.665 173.978 175.510 0.222 0.000 1.029 11 N CA -0.116 53.043 53.050 0.181 0.000 0.882 11 N CB 1.496 40.177 38.487 0.324 0.000 1.204 11 N HN 0.459 nan 8.380 nan 0.000 0.519 12 S N 4.050 119.826 115.700 0.126 0.000 2.434 12 S HA 0.564 5.019 4.470 -0.025 0.000 0.318 12 S C -0.472 174.233 174.600 0.175 0.000 1.062 12 S CA -0.678 57.606 58.200 0.141 0.000 1.116 12 S CB -0.664 62.593 63.200 0.094 0.000 0.977 12 S HN 0.502 nan 8.310 nan 0.000 0.480 13 L N 3.238 124.589 121.223 0.213 0.000 2.303 13 L HA 1.033 5.358 4.340 -0.025 0.000 0.266 13 L C -0.635 176.385 176.870 0.250 0.000 1.011 13 L CA -0.965 53.979 54.840 0.173 0.000 0.818 13 L CB 0.895 43.062 42.059 0.180 0.000 1.326 13 L HN 0.510 nan 8.230 nan 0.000 0.435 17 F N 0.239 120.322 119.950 0.222 0.000 2.411 17 F HA 0.329 4.840 4.527 -0.027 0.000 0.324 17 F C 2.315 178.246 175.800 0.218 0.000 1.086 17 F CA -0.562 57.566 58.000 0.213 0.000 1.028 17 F CB 0.935 40.023 39.000 0.147 0.000 1.284 17 F HN 0.266 nan 8.300 nan 0.000 0.501 18 T N -3.194 111.559 114.554 0.333 0.000 3.067 18 T HA 0.173 4.508 4.350 -0.025 0.000 0.261 18 T C 0.328 175.068 174.700 0.067 0.000 1.110 18 T CA 0.683 62.906 62.100 0.204 0.000 1.113 18 T CB -0.401 68.556 68.868 0.148 0.000 0.917 18 T HN 0.551 nan 8.240 nan 0.000 0.499 19 S N -0.810 114.829 115.700 -0.102 0.000 2.615 19 S HA 0.523 4.978 4.470 -0.025 0.000 0.269 19 S C 0.238 174.480 174.600 -0.597 0.000 1.161 19 S CA -0.660 57.227 58.200 -0.520 0.000 0.817 19 S CB 1.811 64.902 63.200 -0.181 0.000 1.131 19 S HN -0.032 nan 8.310 nan 0.000 0.467 20 E N 1.034 120.882 120.200 -0.588 0.000 2.107 20 E HA 0.023 4.359 4.350 -0.025 0.000 0.191 20 E C 1.438 177.976 176.600 -0.104 0.000 0.982 20 E CA 1.557 57.841 56.400 -0.193 0.000 0.809 20 E CB -0.278 29.416 29.700 -0.009 0.000 0.756 20 E HN 0.579 nan 8.360 nan 0.000 0.459 21 N N 0.876 119.529 118.700 -0.078 0.000 2.166 21 N HA -0.144 4.581 4.740 -0.025 0.000 0.186 21 N C 1.463 176.984 175.510 0.019 0.000 1.019 21 N CA 0.993 54.033 53.050 -0.017 0.000 0.856 21 N CB -0.132 38.355 38.487 0.001 0.000 0.993 21 N HN 0.268 nan 8.380 nan 0.000 0.426 22 E N 0.862 121.080 120.200 0.031 0.000 2.106 22 E HA -0.103 4.232 4.350 -0.025 0.000 0.192 22 E C 2.099 178.669 176.600 -0.049 0.000 0.984 22 E CA 0.238 56.732 56.400 0.156 0.000 0.806 22 E CB -0.198 29.681 29.700 0.298 0.000 0.750 22 E HN 0.351 nan 8.360 nan 0.000 0.458 23 L N 1.304 122.315 121.223 -0.354 0.000 2.056 23 L HA -0.157 4.168 4.340 -0.025 0.000 0.207 23 L C 2.176 178.875 176.870 -0.284 0.000 1.078 23 L CA 1.307 55.715 54.840 -0.721 0.000 0.749 23 L CB -0.002 41.766 42.059 -0.486 0.000 0.901 23 L HN -0.060 nan 8.230 nan 0.000 0.433 24 E N -0.001 120.129 120.200 -0.117 0.000 2.072 24 E HA -0.237 4.098 4.350 -0.025 0.000 0.191 24 E C 2.099 178.707 176.600 0.014 0.000 0.985 24 E CA 1.195 57.571 56.400 -0.040 0.000 0.801 24 E CB -0.522 29.169 29.700 -0.015 0.000 0.750 24 E HN 0.405 nan 8.360 nan 0.000 0.452 25 L N 0.350 121.624 121.223 0.085 0.000 2.083 25 L HA -0.103 4.223 4.340 -0.025 0.000 0.209 25 L C 2.232 179.221 176.870 0.198 0.000 1.083 25 L CA 1.341 56.303 54.840 0.204 0.000 0.752 25 L CB -0.631 41.638 42.059 0.350 0.000 0.899 25 L HN 0.029 nan 8.230 nan 0.000 0.433 26 F N -0.402 119.456 119.950 -0.154 0.000 2.102 26 F HA -0.229 4.284 4.527 -0.023 0.000 0.298 26 F C 2.097 177.724 175.800 -0.287 0.000 1.105 26 F CA 1.811 59.440 58.000 -0.618 0.000 1.239 26 F CB -0.211 38.301 39.000 -0.812 0.000 0.991 26 F HN 0.023 nan 8.300 nan 0.000 0.474 27 L N 0.154 121.368 121.223 -0.016 0.000 2.131 27 L HA -0.236 4.090 4.340 -0.025 0.000 0.210 27 L C 2.119 178.941 176.870 -0.080 0.000 1.092 27 L CA 1.500 56.312 54.840 -0.046 0.000 0.759 27 L CB -0.655 41.391 42.059 -0.022 0.000 0.903 27 L HN 0.105 nan 8.230 nan 0.000 0.435 28 K N -0.700 119.673 120.400 -0.045 0.000 2.525 28 K HA 0.019 4.324 4.320 -0.025 0.000 0.192 28 K C 1.252 177.841 176.600 -0.019 0.000 1.029 28 K CA 0.471 56.748 56.287 -0.016 0.000 1.029 28 K CB 0.182 32.695 32.500 0.022 0.000 0.814 28 K HN 0.155 nan 8.250 nan 0.000 0.503 29 S N 0.415 116.066 115.700 -0.082 0.000 2.650 29 S HA 0.197 4.652 4.470 -0.025 0.000 0.240 29 S C 1.271 175.804 174.600 -0.111 0.000 1.007 29 S CA -0.348 57.819 58.200 -0.055 0.000 0.984 29 S CB 0.234 63.460 63.200 0.044 0.000 0.910 29 S HN 0.141 nan 8.310 nan 0.000 0.509 30 L N 1.485 122.631 121.223 -0.128 0.000 2.043 30 L HA -0.197 4.129 4.340 -0.025 0.000 0.212 30 L C 1.606 178.557 176.870 0.136 0.000 1.075 30 L CA 1.266 56.103 54.840 -0.004 0.000 0.752 30 L CB -0.611 41.430 42.059 -0.030 0.000 0.891 30 L HN 0.204 nan 8.230 nan 0.000 0.432 31 D N -0.233 120.213 120.400 0.077 0.000 2.310 31 D HA -0.146 4.479 4.640 -0.025 0.000 0.212 31 D C 1.970 178.294 176.300 0.040 0.000 0.965 31 D CA 0.776 54.828 54.000 0.087 0.000 0.879 31 D CB -0.075 40.765 40.800 0.066 0.000 0.921 31 D HN 0.452 nan 8.370 nan 0.000 0.510 32 E N -0.254 119.952 120.200 0.011 0.000 2.216 32 E HA -0.039 4.296 4.350 -0.025 0.000 0.192 32 E C 1.648 178.191 176.600 -0.095 0.000 0.988 32 E CA 0.402 56.793 56.400 -0.016 0.000 0.834 32 E CB 0.535 30.244 29.700 0.016 0.000 0.772 32 E HN 0.146 nan 8.360 nan 0.000 0.479 33 V N -0.344 119.461 119.914 -0.183 0.000 2.721 33 V HA 0.005 4.111 4.120 -0.025 0.000 0.236 33 V C 0.521 176.270 176.094 -0.574 0.000 1.116 33 V CA 0.235 62.244 62.300 -0.485 0.000 1.148 33 V CB 0.133 31.419 31.823 -0.895 0.000 0.886 33 V HN 0.323 nan 8.190 nan 0.000 0.490 34 W N 3.502 124.688 121.300 -0.189 0.000 1.864 34 W HA 0.424 5.071 4.660 -0.022 0.000 0.425 34 W C 0.522 176.917 176.519 -0.206 0.000 0.791 34 W CA -0.072 57.076 57.345 -0.329 0.000 1.650 34 W CB -0.216 29.145 29.460 -0.164 0.000 1.791 34 W HN 0.291 nan 8.180 nan 0.000 0.266 35 S N -0.743 114.889 115.700 -0.113 0.000 2.687 35 S HA 0.270 4.726 4.470 -0.025 0.000 0.283 35 S C 0.985 175.665 174.600 0.134 0.000 1.170 35 S CA -0.650 57.572 58.200 0.036 0.000 1.008 35 S CB 2.184 65.382 63.200 -0.003 0.000 1.026 35 S HN 0.405 nan 8.310 nan 0.000 0.541 36 E N 0.620 120.936 120.200 0.192 0.000 2.118 36 E HA -0.190 4.145 4.350 -0.025 0.000 0.195 36 E C 0.916 177.627 176.600 0.185 0.000 0.992 36 E CA 1.519 58.053 56.400 0.224 0.000 0.804 36 E CB -0.222 29.568 29.700 0.150 0.000 0.741 36 E HN 0.644 nan 8.360 nan 0.000 0.458 37 D N 0.753 121.236 120.400 0.139 0.000 2.097 37 D HA -0.142 4.483 4.640 -0.025 0.000 0.195 37 D C 1.951 178.364 176.300 0.189 0.000 0.989 37 D CA 0.588 54.688 54.000 0.167 0.000 0.827 37 D CB -0.281 40.629 40.800 0.184 0.000 0.966 37 D HN 0.057 nan 8.370 nan 0.000 0.456 38 L N -0.152 121.077 121.223 0.009 0.000 1.994 38 L HA -0.189 4.136 4.340 -0.025 0.000 0.208 38 L C 2.067 178.906 176.870 -0.050 0.000 1.071 38 L CA 1.624 56.309 54.840 -0.258 0.000 0.745 38 L CB -0.831 40.826 42.059 -0.670 0.000 0.892 38 L HN 0.008 nan 8.230 nan 0.000 0.431 39 Y N -0.551 119.791 120.300 0.070 0.000 2.207 39 Y HA -0.245 4.289 4.550 -0.026 0.000 0.287 39 Y C 3.102 179.066 175.900 0.107 0.000 1.156 39 Y CA 1.572 59.741 58.100 0.115 0.000 1.182 39 Y CB -1.146 37.391 38.460 0.128 0.000 0.979 39 Y HN 0.389 nan 8.280 nan 0.000 0.521 40 S N -0.115 115.740 115.700 0.259 0.000 2.359 40 S HA -0.201 4.255 4.470 -0.025 0.000 0.224 40 S C 2.313 177.015 174.600 0.170 0.000 1.035 40 S CA 1.211 59.522 58.200 0.184 0.000 1.018 40 S CB -0.018 63.273 63.200 0.152 0.000 0.876 40 S HN 0.275 nan 8.310 nan 0.000 0.448 41 R N 0.937 121.553 120.500 0.193 0.000 2.062 41 R HA 0.104 4.430 4.340 -0.025 0.000 0.231 41 R C 2.461 178.863 176.300 0.170 0.000 1.136 41 R CA 1.228 57.440 56.100 0.187 0.000 0.948 41 R CB -1.459 29.013 30.300 0.286 0.000 0.845 41 R HN 0.461 nan 8.270 nan 0.000 0.430 42 L N 1.195 122.526 121.223 0.181 0.000 2.012 42 L HA -0.193 4.132 4.340 -0.025 0.000 0.210 42 L C 2.637 179.630 176.870 0.204 0.000 1.073 42 L CA 1.964 56.918 54.840 0.190 0.000 0.748 42 L CB -0.862 41.320 42.059 0.205 0.000 0.891 42 L HN 0.292 nan 8.230 nan 0.000 0.431 43 S N 0.208 116.033 115.700 0.209 0.000 2.382 43 S HA -0.155 4.301 4.470 -0.025 0.000 0.228 43 S C 2.165 176.843 174.600 0.131 0.000 1.027 43 S CA 0.876 59.177 58.200 0.168 0.000 0.991 43 S CB -0.443 62.845 63.200 0.147 0.000 0.823 43 S HN 0.356 nan 8.310 nan 0.000 0.469 44 A N 1.852 124.744 122.820 0.121 0.000 1.972 44 A HA 0.371 4.676 4.320 -0.025 0.000 0.219 44 A C 2.401 180.038 177.584 0.090 0.000 1.169 44 A CA 1.514 53.607 52.037 0.093 0.000 0.635 44 A CB -1.241 17.809 19.000 0.082 0.000 0.810 44 A HN 0.923 nan 8.150 nan 0.000 0.446 45 A N -2.058 120.825 122.820 0.105 0.000 2.206 45 A HA 0.402 4.707 4.320 -0.025 0.000 0.211 45 A C 1.667 179.324 177.584 0.122 0.000 1.158 45 A CA 1.376 53.469 52.037 0.093 0.000 0.761 45 A CB -0.609 18.441 19.000 0.083 0.000 0.801 45 A HN 1.799 nan 8.150 nan 0.000 0.473 46 G N -1.904 106.990 108.800 0.157 0.000 2.164 46 G HA2 -0.065 3.881 3.960 -0.025 0.000 0.154 46 G HA3 -0.065 3.881 3.960 -0.025 0.000 0.154 46 G C -0.070 174.996 174.900 0.278 0.000 1.014 46 G CA -0.062 45.154 45.100 0.193 0.000 0.683 46 G HN 0.849 nan 8.290 nan 0.000 0.500 47 L N 1.550 122.937 121.223 0.272 0.000 2.360 47 L HA 0.670 4.995 4.340 -0.025 0.000 0.276 47 L C 1.299 178.230 176.870 0.101 0.000 1.121 47 L CA -0.005 54.942 54.840 0.178 0.000 0.845 47 L CB 0.410 42.601 42.059 0.220 0.000 1.143 47 L HN 0.158 nan 8.230 nan 0.000 0.452 48 I N 3.371 123.960 120.570 0.031 0.000 2.927 48 I HA 0.227 4.382 4.170 -0.025 0.000 0.268 48 I C 0.871 176.986 176.117 -0.003 0.000 1.153 48 I CA 0.072 61.389 61.300 0.027 0.000 1.459 48 I CB 0.071 38.089 38.000 0.029 0.000 1.149 48 I HN 0.605 nan 8.210 nan 0.000 0.443 49 R N -0.086 120.401 120.500 -0.022 0.000 2.643 49 R HA 0.378 4.704 4.340 -0.025 0.000 0.269 49 R C -1.358 174.941 176.300 -0.001 0.000 1.037 49 R CA -0.586 55.495 56.100 -0.033 0.000 0.894 49 R CB 1.735 32.005 30.300 -0.050 0.000 1.238 49 R HN 0.065 nan 8.270 nan 0.000 0.459 50 H N 3.044 122.004 119.070 -0.184 0.000 2.934 50 H HA 0.455 4.995 4.556 -0.026 0.000 0.340 50 H C -1.714 173.418 175.328 -0.327 0.000 1.008 50 H CA -0.691 55.167 56.048 -0.316 0.000 1.317 50 H CB 1.614 31.278 29.762 -0.163 0.000 1.670 50 H HN 0.246 nan 8.280 nan 0.000 0.516 51 V N 7.087 126.739 119.914 -0.438 0.000 2.588 51 V HA 0.347 4.453 4.120 -0.025 0.000 0.304 51 V C -0.084 175.729 176.094 -0.468 0.000 1.042 51 V CA -0.724 61.328 62.300 -0.413 0.000 0.877 51 V CB 1.812 33.499 31.823 -0.227 0.000 0.996 51 V HN 0.589 nan 8.190 nan 0.000 0.425 52 I N 3.491 123.792 120.570 -0.449 0.000 2.406 52 I HA 0.591 4.746 4.170 -0.025 0.000 0.290 52 I C -0.091 175.902 176.117 -0.207 0.000 0.999 52 I CA -0.053 61.035 61.300 -0.352 0.000 1.124 52 I CB 1.820 39.575 38.000 -0.408 0.000 1.289 52 I HN 0.681 nan 8.210 nan 0.000 0.441 53 S N 6.232 121.849 115.700 -0.139 0.000 2.541 53 S HA 0.502 4.957 4.470 -0.025 0.000 0.280 53 S C -0.617 173.945 174.600 -0.062 0.000 1.112 53 S CA -0.775 57.368 58.200 -0.095 0.000 0.925 53 S CB 1.997 65.147 63.200 -0.083 0.000 1.067 53 S HN 0.555 nan 8.310 nan 0.000 0.479 54 K N 1.782 122.150 120.400 -0.054 0.000 2.168 54 K HA 0.571 4.877 4.320 -0.025 0.000 0.258 54 K C -0.988 175.590 176.600 -0.037 0.000 1.010 54 K CA -0.560 55.705 56.287 -0.037 0.000 0.929 54 K CB 1.040 33.518 32.500 -0.035 0.000 0.998 54 K HN 0.434 nan 8.250 nan 0.000 0.479 55 V N 0.908 120.804 119.914 -0.029 0.000 2.656 55 V HA 0.306 4.412 4.120 -0.025 0.000 0.307 55 V C -0.340 175.727 176.094 -0.046 0.000 1.051 55 V CA -0.805 61.466 62.300 -0.049 0.000 0.893 55 V CB 1.426 33.208 31.823 -0.069 0.000 0.999 55 V HN 0.923 nan 8.190 nan 0.000 0.426 56 W N 3.583 124.850 121.300 -0.055 0.000 2.290 56 W HA 0.686 5.331 4.660 -0.025 0.000 0.408 56 W C -0.181 176.300 176.519 -0.062 0.000 0.966 56 W CA -0.673 56.642 57.345 -0.049 0.000 1.579 56 W CB -0.442 28.991 29.460 -0.046 0.000 1.662 56 W HN 0.799 nan 8.180 nan 0.000 0.341 60 Q N 0.996 120.649 119.800 -0.245 0.000 2.215 60 Q HA 0.499 4.824 4.340 -0.025 0.000 0.256 60 Q C -0.952 174.833 176.000 -0.359 0.000 0.972 60 Q CA -0.640 54.989 55.803 -0.292 0.000 0.889 60 Q CB 1.369 30.057 28.738 -0.082 0.000 1.281 60 Q HN 0.689 nan 8.270 nan 0.000 0.456 61 H N 1.157 120.298 119.070 0.118 0.000 2.680 61 H HA 0.352 4.895 4.556 -0.022 0.000 0.260 61 H C -0.246 175.210 175.328 0.214 0.000 1.328 61 H CA -0.174 55.956 56.048 0.137 0.000 1.269 61 H CB 0.710 30.573 29.762 0.168 0.000 1.446 61 H HN 0.286 nan 8.280 nan 0.000 0.527 62 R N 2.580 123.192 120.500 0.186 0.000 2.589 62 R HA 0.591 4.916 4.340 -0.025 0.000 0.293 62 R C -0.910 175.468 176.300 0.129 0.000 0.963 62 R CA -0.637 55.571 56.100 0.180 0.000 0.905 62 R CB 1.240 31.579 30.300 0.066 0.000 1.144 62 R HN 0.385 nan 8.270 nan 0.000 0.459 63 I N 1.943 122.610 120.570 0.161 0.000 2.545 63 I HA 0.246 4.401 4.170 -0.025 0.000 0.292 63 I C -0.202 175.973 176.117 0.097 0.000 1.040 63 I CA -0.525 60.825 61.300 0.083 0.000 1.068 63 I CB 2.209 40.242 38.000 0.055 0.000 1.251 63 I HN 0.618 nan 8.210 nan 0.000 0.424 67 F N 2.207 122.200 119.950 0.071 0.000 2.444 67 F HA 0.683 5.194 4.527 -0.027 0.000 0.342 67 F C 0.298 175.981 175.800 -0.194 0.000 1.121 67 F CA -0.377 57.580 58.000 -0.072 0.000 0.997 67 F CB 1.971 40.942 39.000 -0.049 0.000 1.130 67 F HN 0.537 nan 8.300 nan 0.000 0.454 68 E N 2.880 122.983 120.200 -0.161 0.000 2.187 68 E HA 0.455 4.790 4.350 -0.025 0.000 0.268 68 E C -1.724 174.716 176.600 -0.266 0.000 0.896 68 E CA -0.656 55.677 56.400 -0.111 0.000 0.766 68 E CB 1.361 31.052 29.700 -0.015 0.000 1.142 68 E HN 0.544 nan 8.360 nan 0.000 0.408 69 Y N 1.288 121.737 120.300 0.249 0.000 2.509 69 Y HA 0.147 4.681 4.550 -0.026 0.000 0.341 69 Y C 0.930 176.941 175.900 0.185 0.000 1.038 69 Y CA -0.835 57.407 58.100 0.237 0.000 1.089 69 Y CB 1.206 39.851 38.460 0.308 0.000 1.241 69 Y HN 0.584 nan 8.280 nan 0.000 0.468 70 D N -0.949 119.627 120.400 0.292 0.000 2.371 70 D HA 0.031 4.656 4.640 -0.025 0.000 0.221 70 D C -0.030 176.382 176.300 0.186 0.000 0.986 70 D CA 0.861 54.975 54.000 0.191 0.000 0.899 70 D CB 0.063 40.945 40.800 0.135 0.000 0.902 70 D HN 0.386 nan 8.370 nan 0.000 0.530 71 S N -3.912 111.925 115.700 0.229 0.000 2.627 71 S HA 0.544 4.999 4.470 -0.025 0.000 0.268 71 S C 0.751 175.405 174.600 0.090 0.000 1.130 71 S CA -0.339 57.958 58.200 0.162 0.000 0.819 71 S CB 1.092 64.343 63.200 0.084 0.000 1.100 71 S HN 0.119 nan 8.310 nan 0.000 0.465 72 K N 0.331 120.693 120.400 -0.062 0.000 2.217 72 K HA 0.110 4.415 4.320 -0.025 0.000 0.202 72 K C 1.611 178.000 176.600 -0.352 0.000 1.051 72 K CA 2.092 58.049 56.287 -0.549 0.000 0.952 72 K CB -1.273 30.920 32.500 -0.511 0.000 0.736 72 K HN 0.718 nan 8.250 nan 0.000 0.453 73 E N 0.024 120.128 120.200 -0.159 0.000 2.072 73 E HA 0.001 4.336 4.350 -0.025 0.000 0.191 73 E C 2.377 178.913 176.600 -0.108 0.000 0.985 73 E CA 1.223 57.555 56.400 -0.113 0.000 0.801 73 E CB -0.629 29.040 29.700 -0.052 0.000 0.750 73 E HN 0.564 nan 8.360 nan 0.000 0.452 74 G N 0.050 108.822 108.800 -0.046 0.000 2.418 74 G HA2 -0.332 3.613 3.960 -0.025 0.000 0.217 74 G HA3 -0.332 3.613 3.960 -0.025 0.000 0.217 74 G C 1.564 176.393 174.900 -0.118 0.000 1.158 74 G CA 1.020 46.130 45.100 0.016 0.000 0.771 74 G HN 0.357 nan 8.290 nan 0.000 0.545 75 Y N 1.102 121.099 120.300 -0.505 0.000 2.114 75 Y HA -0.170 4.368 4.550 -0.021 0.000 0.284 75 Y C 2.974 178.552 175.900 -0.537 0.000 1.143 75 Y CA 2.374 59.865 58.100 -1.015 0.000 1.135 75 Y CB -0.438 37.322 38.460 -1.166 0.000 0.980 75 Y HN 0.289 nan 8.280 nan 0.000 0.499 76 Q N -0.041 119.419 119.800 -0.566 0.000 2.061 76 Q HA -0.254 4.071 4.340 -0.025 0.000 0.204 76 Q C 2.279 178.055 176.000 -0.374 0.000 0.984 76 Q CA 2.087 57.594 55.803 -0.493 0.000 0.846 76 Q CB -0.252 28.343 28.738 -0.237 0.000 0.902 76 Q HN 0.241 nan 8.270 nan 0.000 0.421 77 K N 0.370 120.624 120.400 -0.243 0.000 2.097 77 K HA -0.122 4.183 4.320 -0.025 0.000 0.206 77 K C 1.842 178.358 176.600 -0.140 0.000 1.049 77 K CA 1.392 57.591 56.287 -0.146 0.000 0.933 77 K CB -0.592 31.863 32.500 -0.075 0.000 0.717 77 K HN 0.228 nan 8.250 nan 0.000 0.442 78 C N 0.865 120.057 119.300 -0.180 0.000 2.432 78 C HA -0.070 4.375 4.460 -0.025 0.000 0.277 78 C C 2.504 177.382 174.990 -0.187 0.000 1.249 78 C CA 0.658 59.607 59.018 -0.114 0.000 1.725 78 C CB -0.683 27.042 27.740 -0.025 0.000 2.028 78 C HN 0.554 nan 8.230 nan 0.000 0.477 79 Q N 0.881 120.452 119.800 -0.382 0.000 2.096 79 Q HA -0.169 4.156 4.340 -0.025 0.000 0.204 79 Q C 1.901 177.791 176.000 -0.182 0.000 0.982 79 Q CA 1.504 57.105 55.803 -0.336 0.000 0.850 79 Q CB -0.586 27.851 28.738 -0.502 0.000 0.901 79 Q HN 0.723 nan 8.270 nan 0.000 0.422 80 E N 0.049 120.149 120.200 -0.166 0.000 2.077 80 E HA -0.153 4.183 4.350 -0.025 0.000 0.193 80 E C 1.993 178.566 176.600 -0.045 0.000 0.989 80 E CA 0.723 57.066 56.400 -0.096 0.000 0.800 80 E CB -0.066 29.581 29.700 -0.088 0.000 0.746 80 E HN 0.219 nan 8.360 nan 0.000 0.452 81 I N 1.419 121.979 120.570 -0.018 0.000 2.127 81 I HA -0.295 3.861 4.170 -0.025 0.000 0.241 81 I C 2.468 178.679 176.117 0.157 0.000 1.075 81 I CA 1.383 62.724 61.300 0.068 0.000 1.334 81 I CB -1.210 36.870 38.000 0.134 0.000 1.040 81 I HN 0.166 nan 8.210 nan 0.000 0.405 82 I N 1.163 121.799 120.570 0.110 0.000 2.194 82 I HA -0.338 3.817 4.170 -0.025 0.000 0.246 82 I C 2.574 178.742 176.117 0.084 0.000 1.093 82 I CA 2.165 63.527 61.300 0.103 0.000 1.355 82 I CB -0.971 37.004 38.000 -0.042 0.000 1.046 82 I HN 0.391 nan 8.210 nan 0.000 0.413 83 D N 0.547 120.956 120.400 0.015 0.000 2.216 83 D HA -0.017 4.609 4.640 -0.025 0.000 0.208 83 D C 2.353 178.646 176.300 -0.012 0.000 0.960 83 D CA 1.397 55.394 54.000 -0.004 0.000 0.861 83 D CB -0.314 40.467 40.800 -0.032 0.000 0.985 83 D HN 0.422 nan 8.370 nan 0.000 0.493 84 K N 0.207 120.593 120.400 -0.024 0.000 2.242 84 K HA 0.181 4.486 4.320 -0.025 0.000 0.200 84 K C 1.983 178.534 176.600 -0.083 0.000 1.050 84 K CA 1.162 57.421 56.287 -0.047 0.000 0.981 84 K CB -0.196 32.274 32.500 -0.050 0.000 0.795 84 K HN 0.555 nan 8.250 nan 0.000 0.477 85 E N -1.393 118.740 120.200 -0.112 0.000 2.162 85 E HA 0.183 4.519 4.350 -0.025 0.000 0.193 85 E C 1.544 177.875 176.600 -0.448 0.000 0.953 85 E CA 0.515 56.736 56.400 -0.299 0.000 0.849 85 E CB 0.142 29.593 29.700 -0.414 0.000 0.810 85 E HN 0.492 nan 8.360 nan 0.000 0.470 86 F N 0.840 120.756 119.950 -0.056 0.000 2.387 86 F HA 0.197 4.710 4.527 -0.023 0.000 0.294 86 F C 1.681 177.447 175.800 -0.057 0.000 1.093 86 F CA 0.716 58.678 58.000 -0.063 0.000 1.420 86 F CB -0.311 38.637 39.000 -0.087 0.000 1.086 86 F HN 0.060 nan 8.300 nan 0.000 0.531 87 G N 1.190 110.035 108.800 0.075 0.000 2.591 87 G HA2 -0.376 3.570 3.960 -0.025 0.000 0.278 87 G HA3 -0.376 3.570 3.960 -0.025 0.000 0.278 87 G C 1.096 176.012 174.900 0.028 0.000 1.293 87 G CA 0.839 45.955 45.100 0.026 0.000 0.930 87 G HN 0.639 nan 8.290 nan 0.000 0.562 88 I N -1.231 119.345 120.570 0.010 0.000 2.614 88 I HA 0.068 4.224 4.170 -0.025 0.000 0.258 88 I C 2.923 179.049 176.117 0.014 0.000 1.189 88 I CA 3.120 64.424 61.300 0.007 0.000 1.462 88 I CB -1.657 36.342 38.000 -0.001 0.000 1.092 88 I HN 0.827 nan 8.210 nan 0.000 0.442 89 T N 0.093 114.659 114.554 0.020 0.000 2.684 89 T HA -0.149 4.186 4.350 -0.025 0.000 0.267 89 T C 2.045 176.765 174.700 0.033 0.000 1.036 89 T CA 2.029 64.144 62.100 0.026 0.000 1.148 89 T CB -0.264 68.621 68.868 0.030 0.000 0.863 89 T HN 0.668 nan 8.240 nan 0.000 0.436 90 L N 0.754 122.004 121.223 0.045 0.000 2.044 90 L HA -0.014 4.311 4.340 -0.025 0.000 0.205 90 L C 2.977 179.845 176.870 -0.003 0.000 1.075 90 L CA 1.842 56.687 54.840 0.009 0.000 0.747 90 L CB -0.630 41.429 42.059 0.000 0.000 0.903 90 L HN 0.249 nan 8.230 nan 0.000 0.435 91 K N -0.279 120.127 120.400 0.011 0.000 2.074 91 K HA -0.236 4.069 4.320 -0.025 0.000 0.209 91 K C 1.824 178.444 176.600 0.032 0.000 1.048 91 K CA 1.907 58.204 56.287 0.017 0.000 0.926 91 K CB -1.024 31.481 32.500 0.010 0.000 0.713 91 K HN 0.507 nan 8.250 nan 0.000 0.444 92 E N -0.125 120.090 120.200 0.026 0.000 2.268 92 E HA -0.115 4.220 4.350 -0.025 0.000 0.195 92 E C 2.630 179.262 176.600 0.054 0.000 0.995 92 E CA 1.525 57.943 56.400 0.029 0.000 0.836 92 E CB -0.187 29.522 29.700 0.016 0.000 0.763 92 E HN 0.729 nan 8.360 nan 0.000 0.491 93 K N 1.281 121.717 120.400 0.060 0.000 2.025 93 K HA -0.028 4.277 4.320 -0.025 0.000 0.207 93 K C 2.207 178.931 176.600 0.208 0.000 1.049 93 K CA 0.937 57.281 56.287 0.095 0.000 0.933 93 K CB -1.008 31.517 32.500 0.041 0.000 0.714 93 K HN 0.056 nan 8.250 nan 0.000 0.438 94 L N 0.992 122.336 121.223 0.201 0.000 2.141 94 L HA -0.179 4.146 4.340 -0.025 0.000 0.209 94 L C 2.721 179.819 176.870 0.380 0.000 1.094 94 L CA 1.244 56.317 54.840 0.390 0.000 0.763 94 L CB -0.160 42.106 42.059 0.344 0.000 0.908 94 L HN 0.266 nan 8.230 nan 0.000 0.437 95 K N -0.733 119.770 120.400 0.171 0.000 2.362 95 K HA -0.115 4.191 4.320 -0.025 0.000 0.200 95 K C 2.213 178.858 176.600 0.075 0.000 1.046 95 K CA 0.625 56.951 56.287 0.065 0.000 0.952 95 K CB -0.378 32.128 32.500 0.010 0.000 0.753 95 K HN 0.309 nan 8.250 nan 0.000 0.466 96 K N -0.444 120.018 120.400 0.104 0.000 2.147 96 K HA 0.043 4.348 4.320 -0.025 0.000 0.205 96 K C 0.724 177.236 176.600 -0.147 0.000 1.049 96 K CA 0.839 57.090 56.287 -0.060 0.000 0.936 96 K CB -0.434 31.976 32.500 -0.150 0.000 0.722 96 K HN 0.459 nan 8.250 nan 0.000 0.446 97 F N -0.274 119.838 119.950 0.271 0.000 2.404 97 F HA 0.403 4.916 4.527 -0.023 0.000 0.339 97 F C 0.253 176.186 175.800 0.223 0.000 1.105 97 F CA -1.310 56.932 58.000 0.402 0.000 1.087 97 F CB 1.311 40.788 39.000 0.796 0.000 1.143 97 F HN -0.283 nan 8.300 nan 0.000 0.491 98 V N 5.206 125.322 119.914 0.337 0.000 2.364 98 V HA 0.435 4.540 4.120 -0.025 0.000 0.272 98 V C -0.567 175.543 176.094 0.026 0.000 1.036 98 V CA -0.570 61.765 62.300 0.058 0.000 0.880 98 V CB 0.084 31.942 31.823 0.059 0.000 0.991 98 V HN 0.590 nan 8.190 nan 0.000 0.460 99 F N 2.094 121.925 119.950 -0.199 0.000 2.619 99 F HA 0.725 5.237 4.527 -0.025 0.000 0.308 99 F C -0.804 174.841 175.800 -0.259 0.000 1.097 99 F CA -1.664 56.058 58.000 -0.463 0.000 0.953 99 F CB 1.829 40.134 39.000 -1.158 0.000 1.287 99 F HN 0.265 nan 8.300 nan 0.000 0.446 100 K N 3.172 123.574 120.400 0.005 0.000 2.234 100 K HA 0.621 4.926 4.320 -0.025 0.000 0.277 100 K C -1.213 175.403 176.600 0.027 0.000 1.038 100 K CA -0.576 55.692 56.287 -0.031 0.000 0.888 100 K CB 1.179 33.674 32.500 -0.008 0.000 1.091 100 K HN 0.852 nan 8.250 nan 0.000 0.467 101 I N 3.514 124.054 120.570 -0.050 0.000 2.437 101 I HA 0.252 4.407 4.170 -0.025 0.000 0.298 101 I C -1.074 174.808 176.117 -0.392 0.000 0.984 101 I CA -0.775 60.493 61.300 -0.054 0.000 1.214 101 I CB 0.773 38.849 38.000 0.126 0.000 1.365 101 I HN 0.767 nan 8.210 nan 0.000 0.469 102 H N 5.455 124.308 119.070 -0.362 0.000 2.860 102 H HA 0.429 4.974 4.556 -0.018 0.000 0.312 102 H C -0.915 174.199 175.328 -0.356 0.000 0.995 102 H CA -0.741 55.003 56.048 -0.506 0.000 1.311 102 H CB 0.613 29.669 29.762 -1.177 0.000 1.478 102 H HN 0.451 nan 8.280 nan 0.000 0.508 103 N N 2.537 121.189 118.700 -0.079 0.000 2.498 103 N HA 0.251 4.977 4.740 -0.025 0.000 0.287 103 N C -0.554 174.959 175.510 0.005 0.000 1.097 103 N CA -0.357 52.690 53.050 -0.004 0.000 0.973 103 N CB 1.162 39.664 38.487 0.024 0.000 1.153 103 N HN 0.617 nan 8.380 nan 0.000 0.472 104 N N 1.876 120.590 118.700 0.024 0.000 2.675 104 N HA 0.181 4.906 4.740 -0.025 0.000 0.254 104 N C -0.975 174.506 175.510 -0.049 0.000 1.224 104 N CA -0.278 52.775 53.050 0.005 0.000 0.777 104 N CB 1.568 40.078 38.487 0.038 0.000 1.256 104 N HN 0.265 nan 8.380 nan 0.000 0.531 105 R N 0.312 120.755 120.500 -0.096 0.000 2.407 105 R HA 0.809 5.134 4.340 -0.025 0.000 0.303 105 R C 0.369 176.439 176.300 -0.384 0.000 0.981 105 R CA -0.672 55.280 56.100 -0.247 0.000 0.905 105 R CB 1.856 32.059 30.300 -0.161 0.000 1.099 105 R HN 0.451 nan 8.270 nan 0.000 0.459 106 G N 0.525 108.780 108.800 -0.908 0.000 2.356 106 G HA2 0.306 4.251 3.960 -0.025 0.000 0.294 106 G HA3 0.306 4.251 3.960 -0.025 0.000 0.294 106 G C -0.979 173.352 174.900 -0.948 0.000 1.423 106 G CA -0.710 43.940 45.100 -0.750 0.000 0.806 106 G HN 0.487 nan 8.290 nan 0.000 0.527 107 V N -1.157 118.561 119.914 -0.327 0.000 2.924 107 V HA 0.677 4.782 4.120 -0.025 0.000 0.305 107 V C 0.560 176.597 176.094 -0.096 0.000 1.073 107 V CA -0.688 61.557 62.300 -0.092 0.000 1.098 107 V CB 1.323 33.202 31.823 0.093 0.000 1.000 107 V HN 0.763 nan 8.190 nan 0.000 0.484 108 V N 4.789 124.689 119.914 -0.023 0.000 2.455 108 V HA 0.164 4.269 4.120 -0.025 0.000 0.273 108 V C 1.175 177.278 176.094 0.015 0.000 1.045 108 V CA 0.484 62.780 62.300 -0.006 0.000 0.976 108 V CB 1.080 32.919 31.823 0.026 0.000 0.993 108 V HN 1.019 nan 8.190 nan 0.000 0.475 109 V N 1.849 121.767 119.914 0.008 0.000 3.471 109 V HA 0.378 4.483 4.120 -0.025 0.000 0.258 109 V C 0.654 176.762 176.094 0.024 0.000 1.192 109 V CA 0.733 63.043 62.300 0.016 0.000 1.116 109 V CB 0.554 32.383 31.823 0.010 0.000 0.792 109 V HN 0.724 nan 8.190 nan 0.000 0.459 110 S N -0.247 115.469 115.700 0.026 0.000 2.542 110 S HA 0.606 5.061 4.470 -0.025 0.000 0.276 110 S C -1.625 173.003 174.600 0.048 0.000 1.148 110 S CA -0.331 57.892 58.200 0.038 0.000 0.886 110 S CB 2.031 65.252 63.200 0.036 0.000 1.109 110 S HN 0.662 nan 8.310 nan 0.000 0.458 111 E N 2.817 123.055 120.200 0.064 0.000 2.307 111 E HA 0.540 4.875 4.350 -0.025 0.000 0.280 111 E C -1.926 174.740 176.600 0.111 0.000 0.900 111 E CA -0.543 55.899 56.400 0.071 0.000 0.790 111 E CB 1.029 30.750 29.700 0.035 0.000 1.261 111 E HN 0.475 nan 8.360 nan 0.000 0.405 112 F N 6.075 126.023 119.950 -0.003 0.000 2.427 112 F HA 0.673 5.185 4.527 -0.024 0.000 0.346 112 F C -1.313 174.484 175.800 -0.006 0.000 1.120 112 F CA -0.639 57.359 58.000 -0.004 0.000 1.033 112 F CB 0.623 39.619 39.000 -0.006 0.000 1.126 112 F HN 0.430 nan 8.300 nan 0.000 0.462 113 I N 6.598 126.640 120.570 -0.880 0.000 2.498 113 I HA 0.405 4.560 4.170 -0.025 0.000 0.290 113 I C -0.066 175.427 176.117 -1.040 0.000 1.032 113 I CA -0.970 59.894 61.300 -0.727 0.000 1.073 113 I CB 2.019 39.823 38.000 -0.326 0.000 1.251 113 I HN 0.662 nan 8.210 nan 0.000 0.426 114 R N 0.000 120.054 120.500 -0.744 0.000 2.786 114 R HA 0.000 4.325 4.340 -0.025 0.000 0.208 114 R CA 0.000 55.861 56.100 -0.399 0.000 0.921 114 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535