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 3ohk_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.600 176.600 -0.000 0.000 0.988 11 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 11 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 12 F N 1.156 121.100 119.950 -0.009 0.000 2.368 12 F HA 0.515 5.042 4.527 0.000 0.000 0.362 12 F C 1.143 176.931 175.800 -0.020 0.000 1.137 12 F CA -0.799 57.196 58.000 -0.007 0.000 1.161 12 F CB 0.708 39.710 39.000 0.002 0.000 1.265 12 F HN 0.518 nan 8.300 nan 0.000 0.530 13 R N 2.358 122.932 120.500 0.123 0.000 2.104 13 R HA 0.088 4.428 4.340 0.000 0.000 0.219 13 R C 1.146 177.497 176.300 0.085 0.000 1.150 13 R CA 1.195 57.323 56.100 0.046 0.000 0.900 13 R CB -0.817 29.502 30.300 0.032 0.000 0.804 13 R HN 0.584 nan 8.270 nan 0.000 0.448 14 V N -0.307 119.655 119.914 0.080 0.000 0.680 14 V HA -0.476 3.644 4.120 0.000 0.000 0.092 14 V C -0.222 175.873 176.094 0.002 0.000 0.951 14 V CA 2.187 64.520 62.300 0.055 0.000 3.133 14 V CB -1.214 30.667 31.823 0.098 0.000 0.288 14 V HN 0.850 nan 8.190 nan 0.000 0.247 15 R N 0.760 121.254 120.500 -0.009 0.000 2.672 15 R HA -0.237 4.103 4.340 0.000 0.000 0.268 15 R C 0.196 176.444 176.300 -0.087 0.000 0.935 15 R CA 0.835 56.901 56.100 -0.058 0.000 0.776 15 R CB -1.870 28.402 30.300 -0.046 0.000 1.954 15 R HN 0.765 nan 8.270 nan 0.000 0.523 16 N N 1.672 120.277 118.700 -0.158 0.000 2.364 16 N HA -0.100 4.640 4.740 0.000 0.000 0.183 16 N C 0.608 176.041 175.510 -0.128 0.000 1.022 16 N CA 1.167 54.117 53.050 -0.167 0.000 0.883 16 N CB 0.005 38.290 38.487 -0.336 0.000 0.965 16 N HN 0.520 nan 8.380 nan 0.000 0.438 17 R N 0.490 120.911 120.500 -0.132 0.000 3.213 17 R HA -0.043 4.297 4.340 0.000 0.000 0.284 17 R C 0.866 177.129 176.300 -0.062 0.000 1.096 17 R CA -0.132 55.914 56.100 -0.090 0.000 1.168 17 R CB -0.046 30.203 30.300 -0.086 0.000 1.133 17 R HN -0.104 nan 8.270 nan 0.000 0.540 18 I N -1.457 119.085 120.570 -0.047 0.000 4.172 18 I HA -0.413 3.757 4.170 0.000 0.000 0.099 18 I C 1.494 177.594 176.117 -0.028 0.000 0.511 18 I CA 2.421 63.700 61.300 -0.035 0.000 1.179 18 I CB -0.891 37.089 38.000 -0.033 0.000 1.046 18 I HN 0.825 nan 8.210 nan 0.000 0.184 19 K N 1.059 121.440 120.400 -0.031 0.000 2.505 19 K HA 0.032 4.352 4.320 0.000 0.000 0.192 19 K C 0.036 176.626 176.600 -0.018 0.000 1.025 19 K CA 0.146 56.421 56.287 -0.021 0.000 1.086 19 K CB 0.211 32.701 32.500 -0.017 0.000 0.840 19 K HN 0.069 nan 8.250 nan 0.000 0.514 20 R N 0.654 121.139 120.500 -0.025 0.000 2.210 20 R HA 0.133 4.473 4.340 0.000 0.000 0.338 20 R C 0.104 176.397 176.300 -0.012 0.000 1.062 20 R CA -0.059 56.030 56.100 -0.018 0.000 0.902 20 R CB 1.113 31.396 30.300 -0.028 0.000 1.050 20 R HN 0.075 nan 8.270 nan 0.000 0.461 21 T N -0.198 114.354 114.554 -0.004 0.000 3.321 21 T HA 0.068 4.418 4.350 0.000 0.000 0.251 21 T C 1.216 175.917 174.700 0.002 0.000 0.999 21 T CA 0.464 62.563 62.100 -0.002 0.000 1.186 21 T CB -0.028 68.839 68.868 -0.001 0.000 1.163 21 T HN 0.640 nan 8.240 nan 0.000 0.399 22 G N 2.648 111.451 108.800 0.007 0.000 3.266 22 G HA2 0.290 4.250 3.960 0.000 0.000 0.238 22 G HA3 0.290 4.250 3.960 0.000 0.000 0.238 22 G C 0.054 174.961 174.900 0.012 0.000 1.076 22 G CA -0.094 45.012 45.100 0.010 0.000 1.804 22 G HN 0.402 nan 8.290 nan 0.000 0.600 23 R N -1.424 119.081 120.500 0.009 0.000 1.430 23 R HA -0.164 4.176 4.340 0.000 0.000 0.469 23 R C -0.003 176.307 176.300 0.016 0.000 1.339 23 R CA 0.242 56.348 56.100 0.011 0.000 1.404 23 R CB -0.592 29.715 30.300 0.011 0.000 3.597 23 R HN 0.497 nan 8.270 nan 0.000 0.523 24 L N 0.088 121.321 121.223 0.016 0.000 2.932 24 L HA -0.251 4.089 4.340 0.000 0.000 0.604 24 L C 0.149 177.035 176.870 0.027 0.000 1.002 24 L CA 0.854 55.708 54.840 0.023 0.000 1.316 24 L CB -0.462 41.614 42.059 0.030 0.000 1.668 24 L HN 0.671 nan 8.230 nan 0.000 0.803 25 R N 4.011 124.521 120.500 0.017 0.000 2.393 25 R HA 0.596 4.936 4.340 0.000 0.000 0.310 25 R C -0.343 175.964 176.300 0.012 0.000 0.968 25 R CA -0.778 55.325 56.100 0.004 0.000 0.867 25 R CB 1.334 31.622 30.300 -0.020 0.000 1.124 25 R HN 0.522 nan 8.270 nan 0.000 0.450 26 L N 4.114 125.345 121.223 0.012 0.000 2.352 26 L HA 0.307 4.647 4.340 0.000 0.000 0.272 26 L C -0.876 175.937 176.870 -0.096 0.000 1.109 26 L CA -0.042 54.817 54.840 0.031 0.000 0.952 26 L CB 0.950 43.117 42.059 0.180 0.000 1.314 26 L HN 0.663 nan 8.230 nan 0.000 0.427 27 S N 2.625 118.297 115.700 -0.047 0.000 2.465 27 S HA 0.358 4.828 4.470 0.000 0.000 0.279 27 S C -0.193 174.408 174.600 0.001 0.000 1.201 27 S CA -0.430 57.729 58.200 -0.068 0.000 1.053 27 S CB 1.225 64.402 63.200 -0.038 0.000 0.953 27 S HN 0.330 nan 8.310 nan 0.000 0.488 28 V N 5.630 125.531 119.914 -0.022 0.000 2.384 28 V HA 0.412 4.532 4.120 0.000 0.000 0.287 28 V C -0.486 175.731 176.094 0.206 0.000 1.020 28 V CA -0.689 61.677 62.300 0.110 0.000 0.850 28 V CB 1.002 32.894 31.823 0.115 0.000 0.987 28 V HN 0.855 nan 8.190 nan 0.000 0.436 29 F N 5.761 125.734 119.950 0.038 0.000 2.427 29 F HA 0.696 5.223 4.527 0.000 0.000 0.346 29 F C 0.311 176.133 175.800 0.037 0.000 1.120 29 F CA -1.017 56.968 58.000 -0.026 0.000 1.033 29 F CB 1.059 39.947 39.000 -0.187 0.000 1.126 29 F HN 0.473 nan 8.300 nan 0.000 0.462 30 R N 5.080 125.628 120.500 0.080 0.000 2.332 30 R HA 0.230 4.570 4.340 0.000 0.000 0.306 30 R C -0.990 175.103 176.300 -0.345 0.000 1.117 30 R CA -0.276 55.757 56.100 -0.111 0.000 1.108 30 R CB 0.813 31.144 30.300 0.053 0.000 1.126 30 R HN 0.570 nan 8.270 nan 0.000 0.548 31 S N 3.075 118.428 115.700 -0.579 0.000 2.592 31 S HA 0.156 4.626 4.470 0.000 0.000 0.271 31 S C 1.380 175.887 174.600 -0.157 0.000 1.326 31 S CA -0.614 57.311 58.200 -0.457 0.000 1.024 31 S CB 0.530 63.461 63.200 -0.449 0.000 0.921 31 S HN 0.759 nan 8.310 nan 0.000 0.527 32 L N 2.484 123.646 121.223 -0.101 0.000 2.197 32 L HA -0.143 4.197 4.340 0.000 0.000 0.215 32 L C 2.283 179.148 176.870 -0.008 0.000 1.095 32 L CA 1.215 56.031 54.840 -0.040 0.000 0.764 32 L CB -0.270 41.774 42.059 -0.025 0.000 0.897 32 L HN 0.571 nan 8.230 nan 0.000 0.436 33 K N -1.496 118.904 120.400 -0.001 0.000 2.216 33 K HA 0.197 4.517 4.320 0.000 0.000 0.207 33 K C 1.009 177.790 176.600 0.301 0.000 1.041 33 K CA 0.823 57.196 56.287 0.143 0.000 0.966 33 K CB 0.042 32.636 32.500 0.158 0.000 0.955 33 K HN 0.359 nan 8.250 nan 0.000 0.468 34 H N -1.410 117.656 119.070 -0.007 0.000 3.330 34 H HA 0.543 5.099 4.556 0.000 0.000 0.229 34 H C -0.499 174.854 175.328 0.042 0.000 1.635 34 H CA -1.152 54.897 56.048 0.001 0.000 1.676 34 H CB 2.017 31.753 29.762 -0.043 0.000 1.440 34 H HN -0.067 nan 8.280 nan 0.000 0.967 35 I N 0.698 121.429 120.570 0.268 0.000 2.731 35 I HA 0.153 4.323 4.170 0.000 0.000 0.289 35 I C -1.866 174.500 176.117 0.415 0.000 1.399 35 I CA -0.608 60.860 61.300 0.279 0.000 1.048 35 I CB 1.454 39.529 38.000 0.125 0.000 1.345 35 I HN 0.427 nan 8.210 nan 0.000 0.425 36 Y N 5.294 125.622 120.300 0.046 0.000 2.562 36 Y HA 0.884 5.434 4.550 0.000 0.000 0.343 36 Y C 0.062 176.035 175.900 0.122 0.000 1.025 36 Y CA -1.985 56.173 58.100 0.097 0.000 1.082 36 Y CB 1.655 40.192 38.460 0.128 0.000 1.264 36 Y HN 0.558 nan 8.280 nan 0.000 0.478 37 A N 1.440 124.423 122.820 0.270 0.000 2.393 37 A HA 0.719 5.039 4.320 0.000 0.000 0.306 37 A C -1.287 176.391 177.584 0.157 0.000 1.050 37 A CA -0.726 51.428 52.037 0.195 0.000 0.724 37 A CB 1.748 20.850 19.000 0.171 0.000 1.248 37 A HN 0.750 nan 8.150 nan 0.000 0.424 38 Q N 2.239 122.112 119.800 0.121 0.000 2.294 38 Q HA 0.378 4.718 4.340 0.000 0.000 0.264 38 Q C -1.356 174.682 176.000 0.064 0.000 0.992 38 Q CA -0.607 55.250 55.803 0.090 0.000 0.747 38 Q CB 1.329 30.116 28.738 0.081 0.000 1.262 38 Q HN 0.686 nan 8.270 nan 0.000 0.452 39 I N 5.872 126.480 120.570 0.063 0.000 2.347 39 I HA 0.229 4.399 4.170 0.000 0.000 0.294 39 I C -0.006 176.133 176.117 0.036 0.000 1.090 39 I CA 0.123 61.455 61.300 0.052 0.000 1.314 39 I CB -0.014 38.020 38.000 0.057 0.000 1.423 39 I HN 0.552 nan 8.210 nan 0.000 0.503 40 I N 5.102 125.687 120.570 0.025 0.000 2.377 40 I HA 0.219 4.389 4.170 0.000 0.000 0.293 40 I C -0.017 176.106 176.117 0.011 0.000 0.987 40 I CA -0.716 60.593 61.300 0.015 0.000 1.185 40 I CB 1.862 39.864 38.000 0.004 0.000 1.341 40 I HN 0.395 nan 8.210 nan 0.000 0.455 41 D N 5.326 125.732 120.400 0.010 0.000 2.443 41 D HA 0.257 4.897 4.640 0.000 0.000 0.221 41 D C -0.307 175.994 176.300 0.002 0.000 1.097 41 D CA -0.258 53.747 54.000 0.008 0.000 0.865 41 D CB 0.659 41.465 40.800 0.010 0.000 1.034 41 D HN 0.398 nan 8.370 nan 0.000 0.511 42 D N 1.969 122.369 120.400 -0.002 0.000 2.376 42 D HA 0.194 4.834 4.640 0.000 0.000 0.268 42 D C 0.863 177.161 176.300 -0.004 0.000 1.252 42 D CA -0.295 53.701 54.000 -0.006 0.000 1.041 42 D CB 0.318 41.112 40.800 -0.010 0.000 1.109 42 D HN 0.486 nan 8.370 nan 0.000 0.552 43 E N -1.500 118.697 120.200 -0.006 0.000 4.586 43 E HA -0.294 4.056 4.350 0.000 0.000 0.271 43 E C -0.187 176.412 176.600 -0.003 0.000 0.767 43 E CA 1.413 57.811 56.400 -0.004 0.000 1.491 43 E CB -0.530 29.169 29.700 -0.002 0.000 1.758 43 E HN 0.289 nan 8.360 nan 0.000 0.398 44 K N 0.145 120.544 120.400 -0.002 0.000 3.050 44 K HA 0.238 4.558 4.320 0.000 0.000 0.185 44 K C -0.401 176.198 176.600 -0.001 0.000 1.147 44 K CA 0.291 56.578 56.287 -0.001 0.000 0.916 44 K CB 1.426 33.927 32.500 0.001 0.000 1.119 44 K HN 0.174 nan 8.250 nan 0.000 0.605 45 G N 1.517 110.315 108.800 -0.004 0.000 2.249 45 G HA2 0.106 4.066 3.960 0.000 0.000 0.281 45 G HA3 0.106 4.066 3.960 0.000 0.000 0.281 45 G C -0.234 174.665 174.900 -0.002 0.000 0.862 45 G CA 0.424 45.521 45.100 -0.005 0.000 1.237 45 G HN 0.249 nan 8.290 nan 0.000 0.340 46 V N 2.093 122.008 119.914 0.001 0.000 3.023 46 V HA 0.393 4.513 4.120 0.000 0.000 0.294 46 V C -0.012 176.089 176.094 0.011 0.000 1.324 46 V CA -0.883 61.420 62.300 0.006 0.000 0.979 46 V CB 2.594 34.422 31.823 0.007 0.000 1.093 46 V HN 0.707 nan 8.190 nan 0.000 0.434 47 T N 4.828 119.392 114.554 0.016 0.000 2.867 47 T HA 0.623 4.973 4.350 0.000 0.000 0.282 47 T C 0.399 175.114 174.700 0.025 0.000 1.000 47 T CA -0.205 61.909 62.100 0.023 0.000 1.042 47 T CB 1.449 70.336 68.868 0.031 0.000 0.973 47 T HN 0.491 nan 8.240 nan 0.000 0.465 48 L N 1.601 122.841 121.223 0.028 0.000 2.803 48 L HA 0.477 4.817 4.340 0.000 0.000 0.246 48 L C -0.067 176.822 176.870 0.031 0.000 1.100 48 L CA -0.080 54.776 54.840 0.027 0.000 0.919 48 L CB 0.143 42.216 42.059 0.024 0.000 1.285 48 L HN 0.318 nan 8.230 nan 0.000 0.522 49 V N 0.131 120.068 119.914 0.038 0.000 2.623 49 V HA 0.686 4.806 4.120 0.000 0.000 0.304 49 V C -0.744 175.382 176.094 0.053 0.000 1.054 49 V CA -0.447 61.878 62.300 0.042 0.000 0.882 49 V CB 1.911 33.759 31.823 0.043 0.000 1.002 49 V HN 0.212 nan 8.190 nan 0.000 0.424 50 S N 2.619 118.351 115.700 0.053 0.000 2.542 50 S HA 0.991 5.461 4.470 0.000 0.000 0.293 50 S C -0.436 174.199 174.600 0.059 0.000 1.089 50 S CA -0.604 57.636 58.200 0.066 0.000 0.961 50 S CB 2.314 65.554 63.200 0.067 0.000 1.062 50 S HN 1.467 nan 8.310 nan 0.000 0.483 51 A N 1.398 124.261 122.820 0.072 0.000 2.577 51 A HA 0.875 5.195 4.320 0.000 0.000 0.297 51 A C -0.514 177.094 177.584 0.041 0.000 1.060 51 A CA -0.647 51.417 52.037 0.045 0.000 0.697 51 A CB 1.156 20.183 19.000 0.045 0.000 1.281 51 A HN 1.523 nan 8.150 nan 0.000 0.402 52 S N 0.218 115.894 115.700 -0.040 0.000 2.688 52 S HA 0.838 5.308 4.470 0.000 0.000 0.275 52 S C 0.374 174.845 174.600 -0.215 0.000 1.175 52 S CA 0.175 58.280 58.200 -0.159 0.000 0.818 52 S CB 1.128 64.102 63.200 -0.377 0.000 1.157 52 S HN 1.859 nan 8.310 nan 0.000 0.482 53 S N -0.445 115.059 115.700 -0.327 0.000 2.121 53 S HA 0.239 4.709 4.470 0.000 0.000 0.211 53 S C 1.387 175.754 174.600 -0.389 0.000 1.316 53 S CA -0.296 57.736 58.200 -0.280 0.000 1.061 53 S CB -0.551 62.536 63.200 -0.188 0.000 0.831 53 S HN 0.691 nan 8.310 nan 0.000 0.419 54 L N 1.348 122.134 121.223 -0.728 0.000 2.357 54 L HA -0.048 4.292 4.340 0.000 0.000 0.220 54 L C 1.992 178.652 176.870 -0.351 0.000 1.123 54 L CA 1.936 56.334 54.840 -0.736 0.000 0.782 54 L CB -1.992 39.274 42.059 -1.321 0.000 0.910 54 L HN 0.713 nan 8.230 nan 0.000 0.442 55 A N -1.290 121.405 122.820 -0.208 0.000 2.416 55 A HA 0.111 4.431 4.320 0.000 0.000 0.252 55 A C 1.706 179.212 177.584 -0.129 0.000 1.353 55 A CA 0.375 52.355 52.037 -0.094 0.000 0.996 55 A CB -0.421 18.528 19.000 -0.084 0.000 0.961 55 A HN 0.525 nan 8.150 nan 0.000 0.523 56 L N -3.516 117.620 121.223 -0.145 0.000 3.154 56 L HA 0.400 4.740 4.340 0.000 0.000 0.280 56 L C 0.434 177.250 176.870 -0.090 0.000 1.134 56 L CA 0.694 55.473 54.840 -0.101 0.000 1.037 56 L CB 0.280 42.278 42.059 -0.102 0.000 1.571 56 L HN 0.356 nan 8.230 nan 0.000 0.576 57 K N -1.119 119.209 120.400 -0.120 0.000 8.069 57 K HA -0.069 4.252 4.320 0.000 0.000 0.193 57 K C -1.324 175.198 176.600 -0.130 0.000 1.601 57 K CA -0.006 56.219 56.287 -0.103 0.000 0.928 57 K CB -0.713 31.747 32.500 -0.068 0.000 0.373 57 K HN -0.096 nan 8.250 nan 0.000 0.420 58 L N 2.345 123.510 121.223 -0.097 0.000 2.826 58 L HA -0.173 4.167 4.340 0.000 0.000 0.520 58 L C -0.122 176.685 176.870 -0.106 0.000 1.002 58 L CA 2.180 56.963 54.840 -0.095 0.000 1.275 58 L CB -0.993 41.007 42.059 -0.098 0.000 1.319 58 L HN 0.720 nan 8.230 nan 0.000 0.648 59 K N 2.072 122.426 120.400 -0.077 0.000 2.629 59 K HA -0.160 4.160 4.320 0.000 0.000 0.221 59 K C 0.909 177.464 176.600 -0.076 0.000 1.408 59 K CA 1.514 57.761 56.287 -0.067 0.000 0.896 59 K CB -0.613 31.853 32.500 -0.057 0.000 0.755 59 K HN 1.010 nan 8.250 nan 0.000 0.990 60 G N 0.255 109.021 108.800 -0.057 0.000 4.008 60 G HA2 0.124 4.084 3.960 0.000 0.000 0.278 60 G HA3 0.124 4.084 3.960 0.000 0.000 0.278 60 G C -0.605 174.272 174.900 -0.038 0.000 1.021 60 G CA -0.052 45.019 45.100 -0.048 0.000 0.833 60 G HN 0.497 nan 8.290 nan 0.000 0.454 61 N N -0.045 118.630 118.700 -0.041 0.000 2.362 61 N HA 0.384 5.124 4.740 0.000 0.000 0.298 61 N C 1.270 176.756 175.510 -0.040 0.000 1.048 61 N CA -0.672 52.357 53.050 -0.036 0.000 0.858 61 N CB 1.460 39.928 38.487 -0.033 0.000 1.218 61 N HN -0.096 nan 8.380 nan 0.000 0.488 62 K N 0.515 120.893 120.400 -0.036 0.000 2.063 62 K HA -0.038 4.282 4.320 0.000 0.000 0.204 62 K C 1.786 178.364 176.600 -0.038 0.000 1.039 62 K CA 1.530 57.797 56.287 -0.034 0.000 0.957 62 K CB -0.526 31.959 32.500 -0.027 0.000 0.764 62 K HN 0.707 nan 8.250 nan 0.000 0.447 63 T N 1.205 115.732 114.554 -0.046 0.000 2.597 63 T HA -0.231 4.119 4.350 0.000 0.000 0.267 63 T C 1.880 176.554 174.700 -0.043 0.000 1.053 63 T CA 1.771 63.841 62.100 -0.051 0.000 1.165 63 T CB -0.563 68.270 68.868 -0.057 0.000 0.863 63 T HN 0.196 nan 8.240 nan 0.000 0.427 64 E N 0.744 120.920 120.200 -0.040 0.000 2.085 64 E HA -0.028 4.322 4.350 0.000 0.000 0.194 64 E C 2.416 178.994 176.600 -0.037 0.000 0.994 64 E CA 0.929 57.307 56.400 -0.036 0.000 0.801 64 E CB -0.643 29.037 29.700 -0.034 0.000 0.743 64 E HN 0.345 nan 8.360 nan 0.000 0.453 65 V N 1.268 121.157 119.914 -0.042 0.000 2.237 65 V HA -0.184 3.936 4.120 0.000 0.000 0.245 65 V C 1.128 177.200 176.094 -0.036 0.000 1.046 65 V CA 1.158 63.429 62.300 -0.048 0.000 1.007 65 V CB -0.711 31.072 31.823 -0.066 0.000 0.638 65 V HN 0.346 nan 8.190 nan 0.000 0.445 66 A N -0.014 122.790 122.820 -0.027 0.000 2.553 66 A HA 0.272 4.592 4.320 0.000 0.000 0.258 66 A C 1.274 178.847 177.584 -0.017 0.000 1.069 66 A CA 1.404 53.436 52.037 -0.009 0.000 0.767 66 A CB -0.467 18.530 19.000 -0.004 0.000 0.997 66 A HN 0.613 nan 8.150 nan 0.000 0.512 67 R N 0.464 120.959 120.500 -0.008 0.000 1.181 67 R HA -0.178 4.162 4.340 0.000 0.000 0.028 67 R C 1.499 177.793 176.300 -0.011 0.000 0.957 67 R CA 0.872 56.964 56.100 -0.014 0.000 1.985 67 R CB -1.520 28.765 30.300 -0.026 0.000 0.191 67 R HN 0.701 nan 8.270 nan 0.000 0.729 68 Q N 0.997 120.785 119.800 -0.019 0.000 2.173 68 Q HA -0.175 4.165 4.340 0.000 0.000 0.208 68 Q C 1.945 177.936 176.000 -0.016 0.000 0.989 68 Q CA 2.467 58.258 55.803 -0.021 0.000 0.872 68 Q CB -0.169 28.550 28.738 -0.031 0.000 0.909 68 Q HN 0.422 nan 8.270 nan 0.000 0.420 69 V N 0.255 120.162 119.914 -0.012 0.000 2.244 69 V HA -0.128 3.992 4.120 0.000 0.000 0.244 69 V C 2.078 178.185 176.094 0.022 0.000 1.042 69 V CA 2.455 64.755 62.300 -0.000 0.000 1.006 69 V CB -1.048 30.779 31.823 0.006 0.000 0.641 69 V HN 0.439 nan 8.190 nan 0.000 0.446 70 G N 0.447 109.266 108.800 0.032 0.000 2.556 70 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 70 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 70 G C 1.669 176.588 174.900 0.032 0.000 1.156 70 G CA 1.220 46.347 45.100 0.045 0.000 0.766 70 G HN 0.553 nan 8.290 nan 0.000 0.583 71 R N 0.749 121.258 120.500 0.015 0.000 2.103 71 R HA -0.149 4.191 4.340 0.000 0.000 0.234 71 R C 3.040 179.348 176.300 0.014 0.000 1.132 71 R CA 1.571 57.677 56.100 0.010 0.000 0.925 71 R CB -1.196 29.104 30.300 0.001 0.000 0.842 71 R HN 0.359 nan 8.270 nan 0.000 0.430 72 A N 1.920 124.746 122.820 0.010 0.000 1.927 72 A HA -0.189 4.131 4.320 0.000 0.000 0.220 72 A C 2.310 179.907 177.584 0.022 0.000 1.185 72 A CA 1.380 53.423 52.037 0.010 0.000 0.639 72 A CB -0.753 18.249 19.000 0.003 0.000 0.820 72 A HN 0.318 nan 8.150 nan 0.000 0.451 73 L N -0.825 120.417 121.223 0.033 0.000 1.971 73 L HA -0.265 4.075 4.340 0.000 0.000 0.215 73 L C 2.989 179.886 176.870 0.044 0.000 1.072 73 L CA 1.981 56.849 54.840 0.047 0.000 0.758 73 L CB -0.736 41.364 42.059 0.070 0.000 0.889 73 L HN 0.464 nan 8.230 nan 0.000 0.433 74 A N -0.445 122.400 122.820 0.041 0.000 1.873 74 A HA -0.295 4.025 4.320 0.000 0.000 0.218 74 A C 2.017 179.617 177.584 0.028 0.000 1.193 74 A CA 2.099 54.157 52.037 0.036 0.000 0.629 74 A CB -0.748 18.270 19.000 0.030 0.000 0.826 74 A HN 0.602 nan 8.150 nan 0.000 0.447 75 E N -0.391 119.822 120.200 0.021 0.000 2.033 75 E HA -0.240 4.110 4.350 0.000 0.000 0.199 75 E C 2.187 178.798 176.600 0.018 0.000 1.011 75 E CA 1.650 58.059 56.400 0.016 0.000 0.815 75 E CB -0.222 29.484 29.700 0.012 0.000 0.755 75 E HN 0.577 nan 8.360 nan 0.000 0.451 76 K N 0.377 120.789 120.400 0.020 0.000 2.044 76 K HA -0.206 4.114 4.320 0.000 0.000 0.210 76 K C 2.155 178.770 176.600 0.024 0.000 1.049 76 K CA 1.082 57.382 56.287 0.021 0.000 0.927 76 K CB -0.253 32.261 32.500 0.023 0.000 0.713 76 K HN 0.077 nan 8.250 nan 0.000 0.443 77 A N 1.944 124.782 122.820 0.029 0.000 1.836 77 A HA -0.227 4.093 4.320 0.000 0.000 0.215 77 A C 2.139 179.738 177.584 0.026 0.000 1.214 77 A CA 1.741 53.797 52.037 0.032 0.000 0.636 77 A CB -1.160 17.864 19.000 0.040 0.000 0.847 77 A HN 0.232 nan 8.150 nan 0.000 0.451 78 L N -0.765 120.473 121.223 0.025 0.000 2.123 78 L HA -0.362 3.978 4.340 0.000 0.000 0.217 78 L C 3.022 179.903 176.870 0.018 0.000 1.081 78 L CA 1.434 56.287 54.840 0.021 0.000 0.772 78 L CB -0.862 41.208 42.059 0.018 0.000 0.890 78 L HN 0.554 nan 8.230 nan 0.000 0.437 79 A N 0.407 123.237 122.820 0.017 0.000 1.958 79 A HA -0.178 4.142 4.320 0.000 0.000 0.221 79 A C 1.480 179.073 177.584 0.014 0.000 1.178 79 A CA 2.015 54.060 52.037 0.014 0.000 0.642 79 A CB -0.661 18.347 19.000 0.014 0.000 0.816 79 A HN 0.462 nan 8.150 nan 0.000 0.453 80 L N -3.144 118.089 121.223 0.017 0.000 3.141 80 L HA 0.644 4.984 4.340 0.000 0.000 0.263 80 L C 1.134 178.014 176.870 0.017 0.000 1.312 80 L CA 0.308 55.157 54.840 0.016 0.000 1.012 80 L CB -0.520 41.550 42.059 0.017 0.000 1.408 80 L HN 0.447 nan 8.230 nan 0.000 0.559 81 G N -0.253 108.557 108.800 0.017 0.000 2.220 81 G HA2 -0.274 3.686 3.960 0.000 0.000 0.269 81 G HA3 -0.274 3.686 3.960 0.000 0.000 0.269 81 G C 0.433 175.345 174.900 0.020 0.000 0.977 81 G CA 0.126 45.236 45.100 0.017 0.000 0.634 81 G HN 0.308 nan 8.290 nan 0.000 0.539 82 I N 1.388 121.972 120.570 0.023 0.000 2.705 82 I HA 0.119 4.289 4.170 0.000 0.000 0.291 82 I C 1.344 177.479 176.117 0.030 0.000 1.146 82 I CA 0.885 62.202 61.300 0.028 0.000 1.383 82 I CB 0.426 38.446 38.000 0.033 0.000 1.454 82 I HN 0.226 nan 8.210 nan 0.000 0.581 83 K N 3.781 124.199 120.400 0.029 0.000 2.274 83 K HA 0.104 4.424 4.320 0.000 0.000 0.219 83 K C 0.464 177.085 176.600 0.034 0.000 1.058 83 K CA 0.083 56.388 56.287 0.029 0.000 0.920 83 K CB 0.280 32.794 32.500 0.023 0.000 1.124 83 K HN 0.397 nan 8.250 nan 0.000 0.464 84 Q N 0.719 120.539 119.800 0.032 0.000 2.327 84 Q HA 0.201 4.541 4.340 0.000 0.000 0.254 84 Q C -0.511 175.516 176.000 0.045 0.000 0.952 84 Q CA -0.189 55.636 55.803 0.037 0.000 0.884 84 Q CB 1.382 30.137 28.738 0.030 0.000 1.224 84 Q HN 0.117 nan 8.270 nan 0.000 0.422 85 V N -1.612 118.337 119.914 0.057 0.000 3.164 85 V HA 0.971 5.091 4.120 0.000 0.000 0.312 85 V C -1.622 174.522 176.094 0.084 0.000 1.612 85 V CA -0.907 61.434 62.300 0.069 0.000 0.978 85 V CB 1.320 33.194 31.823 0.086 0.000 1.015 85 V HN 0.692 nan 8.190 nan 0.000 0.484 86 A N 0.002 122.886 122.820 0.106 0.000 2.480 86 A HA 0.757 5.077 4.320 0.000 0.000 0.289 86 A C -1.417 176.271 177.584 0.174 0.000 1.044 86 A CA -0.283 51.829 52.037 0.124 0.000 0.761 86 A CB 1.090 20.134 19.000 0.073 0.000 1.289 86 A HN 1.195 nan 8.150 nan 0.000 0.401 87 F N 2.309 122.308 119.950 0.081 0.000 2.518 87 F HA 0.413 4.940 4.527 0.000 0.000 0.359 87 F C 0.775 176.659 175.800 0.140 0.000 1.118 87 F CA 0.945 59.023 58.000 0.129 0.000 1.287 87 F CB 0.871 39.980 39.000 0.182 0.000 1.132 87 F HN 0.825 nan 8.300 nan 0.000 0.587 88 D N 2.461 122.422 120.400 -0.731 0.000 3.351 88 D HA 0.128 4.768 4.640 0.000 0.000 0.189 88 D C -0.502 175.492 176.300 -0.510 0.000 1.205 88 D CA -0.099 53.624 54.000 -0.461 0.000 1.458 88 D CB 0.042 40.659 40.800 -0.305 0.000 1.026 88 D HN 0.352 nan 8.370 nan 0.000 0.166 89 R N 0.713 120.957 120.500 -0.428 0.000 3.856 89 R HA -0.098 4.242 4.340 0.000 0.000 0.090 89 R C 0.938 177.077 176.300 -0.267 0.000 0.558 89 R CA 0.973 56.958 56.100 -0.191 0.000 0.705 89 R CB -0.904 29.388 30.300 -0.013 0.000 1.208 89 R HN 0.412 nan 8.270 nan 0.000 0.192 90 G N 5.989 114.644 108.800 -0.242 0.000 2.652 90 G HA2 -0.256 3.704 3.960 0.000 0.000 0.189 90 G HA3 -0.256 3.704 3.960 0.000 0.000 0.189 90 G C -1.160 173.562 174.900 -0.296 0.000 1.331 90 G CA 0.645 45.572 45.100 -0.289 0.000 0.875 90 G HN 0.744 nan 8.290 nan 0.000 0.672 91 P HA -0.123 nan 4.420 nan 0.000 0.242 91 P C 1.344 178.778 177.300 0.223 0.000 1.198 91 P CA 1.178 64.268 63.100 -0.017 0.000 0.756 91 P CB -0.451 31.096 31.700 -0.255 0.000 0.911 92 Y N 1.059 121.377 120.300 0.029 0.000 2.477 92 Y HA -0.388 4.162 4.550 0.000 0.000 0.220 92 Y C 1.409 177.374 175.900 0.109 0.000 1.384 92 Y CA 1.652 59.808 58.100 0.093 0.000 0.932 92 Y CB -2.305 36.245 38.460 0.150 0.000 0.714 92 Y HN 0.124 nan 8.280 nan 0.000 0.552 93 K N -0.966 119.688 120.400 0.422 0.000 3.281 93 K HA -0.292 4.028 4.320 0.000 0.000 0.295 93 K C -0.333 176.144 176.600 -0.205 0.000 1.233 93 K CA 1.061 57.347 56.287 -0.001 0.000 0.866 93 K CB -2.584 29.975 32.500 0.099 0.000 1.265 93 K HN 0.747 nan 8.250 nan 0.000 0.482 94 Y N 0.767 120.630 120.300 -0.728 0.000 2.784 94 Y HA -0.296 4.254 4.550 0.000 0.000 0.292 94 Y C 0.628 176.463 175.900 -0.109 0.000 1.367 94 Y CA 2.074 59.949 58.100 -0.377 0.000 1.126 94 Y CB -0.373 37.815 38.460 -0.454 0.000 1.491 94 Y HN 0.508 nan 8.280 nan 0.000 0.327 95 H N 1.794 120.649 119.070 -0.360 0.000 3.997 95 H HA 0.372 4.928 4.556 0.000 0.000 0.371 95 H C 1.393 176.566 175.328 -0.257 0.000 1.530 95 H CA 0.032 55.935 56.048 -0.241 0.000 1.082 95 H CB 0.159 29.853 29.762 -0.113 0.000 1.466 95 H HN 0.403 nan 8.280 nan 0.000 0.793 96 G N 1.058 109.787 108.800 -0.119 0.000 2.870 96 G HA2 -0.340 3.620 3.960 0.000 0.000 0.237 96 G HA3 -0.340 3.620 3.960 0.000 0.000 0.237 96 G C 0.215 175.025 174.900 -0.151 0.000 1.209 96 G CA 1.892 46.853 45.100 -0.232 0.000 0.769 96 G HN 0.832 nan 8.290 nan 0.000 0.704 97 R N -0.313 120.109 120.500 -0.131 0.000 2.494 97 R HA 0.326 4.666 4.340 0.000 0.000 0.291 97 R C -1.050 175.179 176.300 -0.118 0.000 0.953 97 R CA 0.424 56.481 56.100 -0.072 0.000 1.098 97 R CB 0.050 30.345 30.300 -0.008 0.000 0.911 97 R HN 0.517 nan 8.270 nan 0.000 0.407 98 V N 4.352 124.191 119.914 -0.125 0.000 2.963 98 V HA 0.145 4.265 4.120 0.000 0.000 0.272 98 V C -1.249 174.735 176.094 -0.183 0.000 1.559 98 V CA -1.051 61.087 62.300 -0.271 0.000 0.959 98 V CB 2.373 33.925 31.823 -0.451 0.000 1.202 98 V HN 0.833 nan 8.190 nan 0.000 0.447 99 K N 3.293 123.554 120.400 -0.232 0.000 2.778 99 K HA 0.496 4.816 4.320 0.000 0.000 0.238 99 K C 0.403 176.904 176.600 -0.166 0.000 1.233 99 K CA -0.047 56.158 56.287 -0.135 0.000 1.195 99 K CB 0.907 33.386 32.500 -0.034 0.000 1.743 99 K HN 0.817 nan 8.250 nan 0.000 0.418 100 A N 2.623 125.353 122.820 -0.149 0.000 2.517 100 A HA 0.055 4.375 4.320 0.000 0.000 0.284 100 A C -0.017 177.534 177.584 -0.055 0.000 1.195 100 A CA 0.290 52.276 52.037 -0.086 0.000 0.873 100 A CB -0.406 18.553 19.000 -0.069 0.000 1.055 100 A HN 0.539 nan 8.150 nan 0.000 0.538 101 L N 3.030 124.227 121.223 -0.043 0.000 2.470 101 L HA 0.639 4.979 4.340 0.000 0.000 0.268 101 L C 0.534 177.400 176.870 -0.006 0.000 0.964 101 L CA -0.151 54.676 54.840 -0.021 0.000 0.839 101 L CB 1.412 43.463 42.059 -0.014 0.000 1.276 101 L HN 0.775 nan 8.230 nan 0.000 0.403 102 A N 3.867 126.685 122.820 -0.002 0.000 2.290 102 A HA 0.203 4.523 4.320 0.000 0.000 0.308 102 A C 1.007 178.598 177.584 0.011 0.000 1.246 102 A CA 1.221 53.260 52.037 0.003 0.000 0.929 102 A CB 0.003 19.005 19.000 0.003 0.000 1.125 102 A HN 0.978 nan 8.150 nan 0.000 0.522 103 E N -2.375 117.833 120.200 0.012 0.000 3.966 103 E HA -0.248 4.102 4.350 0.000 0.000 0.204 103 E C 0.956 177.570 176.600 0.024 0.000 1.215 103 E CA 1.843 58.254 56.400 0.018 0.000 2.203 103 E CB -2.285 27.427 29.700 0.020 0.000 1.837 103 E HN 1.690 nan 8.360 nan 0.000 0.327 104 G N 0.920 109.739 108.800 0.032 0.000 2.265 104 G HA2 0.287 4.247 3.960 0.000 0.000 0.240 104 G HA3 0.287 4.247 3.960 0.000 0.000 0.240 104 G C 0.785 175.707 174.900 0.038 0.000 1.270 104 G CA 0.721 45.846 45.100 0.042 0.000 0.901 104 G HN 0.601 nan 8.290 nan 0.000 0.507 105 A N 3.190 126.032 122.820 0.037 0.000 2.261 105 A HA 0.097 4.417 4.320 0.000 0.000 0.208 105 A C 2.207 179.816 177.584 0.041 0.000 1.223 105 A CA 0.232 52.289 52.037 0.032 0.000 0.833 105 A CB -0.234 18.783 19.000 0.027 0.000 0.830 105 A HN 0.642 nan 8.150 nan 0.000 0.483 106 R N 0.329 120.863 120.500 0.056 0.000 2.241 106 R HA -0.090 4.250 4.340 0.000 0.000 0.224 106 R C -0.066 176.274 176.300 0.066 0.000 1.101 106 R CA 1.206 57.353 56.100 0.078 0.000 0.995 106 R CB -0.447 29.925 30.300 0.120 0.000 0.870 106 R HN 0.563 nan 8.270 nan 0.000 0.463 107 E N -3.175 117.050 120.200 0.042 0.000 8.959 107 E HA -0.222 4.128 4.350 0.000 0.000 0.467 107 E C 0.319 176.929 176.600 0.016 0.000 1.281 107 E CA 1.747 58.161 56.400 0.024 0.000 2.226 107 E CB -0.944 28.768 29.700 0.020 0.000 1.018 107 E HN 0.407 nan 8.360 nan 0.000 0.296 108 G N -0.292 108.505 108.800 -0.006 0.000 2.184 108 G HA2 0.073 4.033 3.960 0.000 0.000 0.264 108 G HA3 0.073 4.033 3.960 0.000 0.000 0.264 108 G C 0.684 175.578 174.900 -0.010 0.000 0.975 108 G CA 0.929 46.014 45.100 -0.026 0.000 0.642 108 G HN 1.529 nan 8.290 nan 0.000 0.536 109 G N 0.000 108.790 108.800 -0.017 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925