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 1kjv_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNFLNcYVSQ FHPPQIEIEL LKNGKKIPNI DATA SEQUENCE EMSDLSFSKD WSFYILAHTE FTPTETDVYA cRVKHVTLKE PKTVTWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.263 176.300 -0.061 0.000 1.140 0 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 0 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 1 I N 4.633 125.144 120.570 -0.099 0.000 2.448 1 I HA 0.323 4.494 4.170 0.001 0.000 0.281 1 I C -0.422 175.669 176.117 -0.042 0.000 1.027 1 I CA -0.539 60.723 61.300 -0.063 0.000 1.111 1 I CB 2.093 40.049 38.000 -0.072 0.000 1.236 1 I HN 0.688 nan 8.210 nan 0.000 0.452 2 Q N 5.761 125.593 119.800 0.052 0.000 2.260 2 Q HA 0.524 4.865 4.340 0.001 0.000 0.238 2 Q C -0.789 175.316 176.000 0.175 0.000 0.948 2 Q CA -0.646 55.254 55.803 0.161 0.000 0.895 2 Q CB 1.943 30.779 28.738 0.163 0.000 1.218 2 Q HN 0.441 nan 8.270 nan 0.000 0.470 3 K N 1.129 121.691 120.400 0.271 0.000 2.482 3 K HA 0.332 4.653 4.320 0.001 0.000 0.251 3 K C -1.185 175.545 176.600 0.217 0.000 0.936 3 K CA -0.521 55.894 56.287 0.214 0.000 0.791 3 K CB 2.172 34.793 32.500 0.202 0.000 1.213 3 K HN 0.479 nan 8.250 nan 0.000 0.428 4 T N 4.374 119.014 114.554 0.143 0.000 2.851 4 T HA 0.175 4.526 4.350 0.001 0.000 0.298 4 T C -2.339 172.381 174.700 0.033 0.000 0.977 4 T CA -1.245 60.907 62.100 0.087 0.000 1.126 4 T CB 0.439 69.356 68.868 0.081 0.000 0.916 4 T HN 0.263 nan 8.240 nan 0.000 0.529 5 P HA 0.089 nan 4.420 nan 0.000 0.265 5 P C -0.450 176.851 177.300 0.001 0.000 1.193 5 P CA -0.283 62.787 63.100 -0.050 0.000 0.765 5 P CB 0.468 31.998 31.700 -0.284 0.000 0.823 6 Q N 2.372 122.195 119.800 0.039 0.000 2.241 6 Q HA 0.521 4.862 4.340 0.001 0.000 0.254 6 Q C -0.023 175.989 176.000 0.020 0.000 0.917 6 Q CA -0.323 55.498 55.803 0.031 0.000 0.919 6 Q CB 1.437 30.198 28.738 0.038 0.000 1.237 6 Q HN 0.452 nan 8.270 nan 0.000 0.434 7 I N 1.762 122.358 120.570 0.044 0.000 2.498 7 I HA 0.303 4.474 4.170 0.001 0.000 0.290 7 I C -0.293 175.907 176.117 0.139 0.000 1.032 7 I CA -0.576 60.768 61.300 0.074 0.000 1.073 7 I CB 1.885 39.916 38.000 0.053 0.000 1.251 7 I HN 0.285 nan 8.210 nan 0.000 0.426 8 Q N 5.068 125.009 119.800 0.236 0.000 2.356 8 Q HA 0.667 5.008 4.340 0.001 0.000 0.270 8 Q C -1.406 174.863 176.000 0.449 0.000 1.058 8 Q CA -0.887 55.111 55.803 0.325 0.000 0.802 8 Q CB 3.580 32.506 28.738 0.313 0.000 1.303 8 Q HN 0.383 nan 8.270 nan 0.000 0.444 9 V N 3.507 123.668 119.914 0.411 0.000 2.448 9 V HA 0.628 4.748 4.120 0.001 0.000 0.295 9 V C -1.153 175.248 176.094 0.512 0.000 1.025 9 V CA -0.686 61.804 62.300 0.316 0.000 0.859 9 V CB 0.494 32.458 31.823 0.234 0.000 0.988 9 V HN 0.756 nan 8.190 nan 0.000 0.431 10 Y N 1.548 121.949 120.300 0.169 0.000 2.702 10 Y HA 0.724 5.276 4.550 0.003 0.000 0.336 10 Y C -0.300 175.602 175.900 0.004 0.000 1.203 10 Y CA -1.326 56.930 58.100 0.261 0.000 1.072 10 Y CB 0.822 39.398 38.460 0.193 0.000 1.327 10 Y HN 0.548 nan 8.280 nan 0.000 0.456 11 S N 1.222 117.068 115.700 0.244 0.000 2.610 11 S HA 0.395 4.866 4.470 0.001 0.000 0.273 11 S C 0.876 175.559 174.600 0.139 0.000 1.274 11 S CA -0.454 57.794 58.200 0.081 0.000 1.023 11 S CB 2.037 65.417 63.200 0.300 0.000 0.962 11 S HN 1.022 nan 8.310 nan 0.000 0.523 12 R N 0.804 121.313 120.500 0.014 0.000 2.081 12 R HA -0.057 4.284 4.340 0.001 0.000 0.235 12 R C 0.062 176.197 176.300 -0.275 0.000 1.131 12 R CA 1.175 57.172 56.100 -0.172 0.000 0.960 12 R CB -0.121 29.967 30.300 -0.353 0.000 0.856 12 R HN 0.781 nan 8.270 nan 0.000 0.436 13 H N -0.494 118.685 119.070 0.182 0.000 2.670 13 H HA 0.343 4.899 4.556 0.000 0.000 0.361 13 H C -2.375 173.054 175.328 0.168 0.000 1.169 13 H CA -2.976 53.160 56.048 0.146 0.000 1.198 13 H CB 1.285 31.121 29.762 0.123 0.000 1.700 13 H HN 0.005 nan 8.280 nan 0.000 0.542 14 P HA -0.004 nan 4.420 nan 0.000 0.261 14 P C -2.279 175.149 177.300 0.213 0.000 1.183 14 P CA -0.612 62.618 63.100 0.216 0.000 0.761 14 P CB -0.157 31.633 31.700 0.149 0.000 0.785 15 P HA 0.187 nan 4.420 nan 0.000 0.275 15 P C -0.679 176.704 177.300 0.138 0.000 1.227 15 P CA 0.068 63.308 63.100 0.233 0.000 0.781 15 P CB 1.283 33.268 31.700 0.476 0.000 0.906 16 E N 1.717 121.959 120.200 0.070 0.000 2.260 16 E HA 0.209 4.560 4.350 0.001 0.000 0.266 16 E C -0.622 175.983 176.600 0.009 0.000 0.887 16 E CA -0.881 55.543 56.400 0.039 0.000 0.777 16 E CB 1.170 30.880 29.700 0.018 0.000 1.205 16 E HN 0.364 nan 8.360 nan 0.000 0.414 17 N N 1.400 120.117 118.700 0.028 0.000 2.365 17 N HA 0.022 4.763 4.740 0.001 0.000 0.265 17 N C 0.964 176.464 175.510 -0.016 0.000 1.288 17 N CA 1.493 54.552 53.050 0.016 0.000 0.869 17 N CB 1.032 39.541 38.487 0.038 0.000 1.071 17 N HN 0.957 nan 8.380 nan 0.000 0.480 18 G N 1.585 110.355 108.800 -0.049 0.000 2.284 18 G HA2 -0.253 3.708 3.960 0.001 0.000 0.216 18 G HA3 -0.253 3.708 3.960 0.001 0.000 0.216 18 G C 0.202 175.054 174.900 -0.080 0.000 1.009 18 G CA 0.028 45.096 45.100 -0.053 0.000 0.625 18 G HN 0.630 nan 8.290 nan 0.000 0.501 19 K N 1.877 122.219 120.400 -0.096 0.000 2.211 19 K HA 0.577 4.898 4.320 0.001 0.000 0.275 19 K C -2.461 174.035 176.600 -0.172 0.000 1.024 19 K CA -2.067 54.158 56.287 -0.103 0.000 0.887 19 K CB 1.437 33.895 32.500 -0.070 0.000 1.084 19 K HN 0.009 nan 8.250 nan 0.000 0.463 20 P HA -0.016 nan 4.420 nan 0.000 0.265 20 P C -0.942 176.211 177.300 -0.245 0.000 1.187 20 P CA 0.054 63.005 63.100 -0.247 0.000 0.766 20 P CB 0.549 32.134 31.700 -0.193 0.000 0.820 21 N N 1.143 119.622 118.700 -0.369 0.000 3.506 21 N HA 0.513 5.254 4.740 0.001 0.000 0.331 21 N C -1.743 173.586 175.510 -0.301 0.000 1.631 21 N CA -0.413 52.544 53.050 -0.154 0.000 0.786 21 N CB 0.931 39.304 38.487 -0.190 0.000 2.023 21 N HN 0.088 nan 8.380 nan 0.000 0.621 22 F N 0.791 120.875 119.950 0.224 0.000 2.561 22 F HA 0.476 5.004 4.527 0.002 0.000 0.313 22 F C -0.387 175.338 175.800 -0.126 0.000 1.126 22 F CA -0.731 57.337 58.000 0.113 0.000 0.918 22 F CB 1.696 40.687 39.000 -0.016 0.000 1.199 22 F HN 0.191 nan 8.300 nan 0.000 0.444 23 L N 4.771 125.782 121.223 -0.353 0.000 2.272 23 L HA 0.560 4.901 4.340 0.001 0.000 0.289 23 L C -0.914 175.660 176.870 -0.493 0.000 1.032 23 L CA -0.193 54.085 54.840 -0.936 0.000 0.810 23 L CB 0.484 41.612 42.059 -1.551 0.000 1.205 23 L HN 0.459 nan 8.230 nan 0.000 0.422 24 N N 3.774 122.110 118.700 -0.606 0.000 2.405 24 N HA 0.392 5.133 4.740 0.001 0.000 0.299 24 N C -1.397 173.819 175.510 -0.490 0.000 1.075 24 N CA -0.328 52.378 53.050 -0.575 0.000 0.884 24 N CB 1.934 39.779 38.487 -1.070 0.000 1.194 24 N HN 0.628 nan 8.380 nan 0.000 0.491 25 c N 3.905 122.401 118.600 -0.172 0.000 2.386 25 c HA 0.372 4.942 4.570 0.001 0.000 0.318 25 c C -0.923 173.274 174.090 0.177 0.000 1.128 25 c CA -0.783 55.547 56.329 0.002 0.000 1.438 25 c CB -1.457 41.055 42.510 0.002 0.000 1.987 25 c HN 0.657 nan 8.230 nan 0.000 0.426 26 Y N 5.619 126.022 120.300 0.171 0.000 2.383 26 Y HA 0.627 5.177 4.550 0.001 0.000 0.344 26 Y C -0.477 175.547 175.900 0.207 0.000 0.986 26 Y CA -0.353 57.889 58.100 0.237 0.000 1.175 26 Y CB 1.058 39.726 38.460 0.347 0.000 1.152 26 Y HN 0.506 nan 8.280 nan 0.000 0.511 27 V N 6.832 126.695 119.914 -0.086 0.000 2.378 27 V HA 0.600 4.721 4.120 0.001 0.000 0.288 27 V C -0.521 175.559 176.094 -0.023 0.000 1.016 27 V CA -0.328 61.933 62.300 -0.066 0.000 0.840 27 V CB 0.952 32.752 31.823 -0.039 0.000 0.994 27 V HN 0.858 nan 8.190 nan 0.000 0.431 28 S N 2.763 118.448 115.700 -0.025 0.000 2.720 28 S HA 0.621 5.091 4.470 0.001 0.000 0.287 28 S C -0.369 174.334 174.600 0.172 0.000 1.168 28 S CA -0.795 57.423 58.200 0.030 0.000 0.832 28 S CB 1.849 64.846 63.200 -0.339 0.000 1.166 28 S HN 0.679 nan 8.310 nan 0.000 0.493 29 Q N -0.268 119.580 119.800 0.080 0.000 2.475 29 Q HA -0.192 4.149 4.340 0.001 0.000 0.280 29 Q C -0.807 175.291 176.000 0.162 0.000 1.234 29 Q CA 1.058 56.908 55.803 0.080 0.000 0.873 29 Q CB -2.139 26.639 28.738 0.066 0.000 1.256 29 Q HN 0.677 nan 8.270 nan 0.000 0.475 30 F N -2.310 117.690 119.950 0.082 0.000 2.556 30 F HA 0.895 5.423 4.527 0.001 0.000 0.327 30 F C -0.108 175.885 175.800 0.321 0.000 1.059 30 F CA -1.137 56.899 58.000 0.061 0.000 0.953 30 F CB 1.580 40.442 39.000 -0.230 0.000 1.227 30 F HN 0.017 nan 8.300 nan 0.000 0.478 31 H N 1.204 120.557 119.070 0.472 0.000 3.151 31 H HA 0.314 4.871 4.556 0.002 0.000 0.333 31 H C -3.111 172.513 175.328 0.494 0.000 1.093 31 H CA -1.379 54.964 56.048 0.491 0.000 1.342 31 H CB 3.089 33.014 29.762 0.271 0.000 1.983 31 H HN 0.511 nan 8.280 nan 0.000 0.503 32 P HA 0.173 nan 4.420 nan 0.000 0.279 32 P C -2.272 175.129 177.300 0.167 0.000 1.282 32 P CA -1.217 62.057 63.100 0.290 0.000 0.788 32 P CB 1.099 32.892 31.700 0.155 0.000 1.139 33 P HA -0.023 nan 4.420 nan 0.000 0.229 33 P C 0.135 177.398 177.300 -0.062 0.000 1.160 33 P CA 0.989 63.702 63.100 -0.645 0.000 0.777 33 P CB 0.162 30.996 31.700 -1.443 0.000 0.814 34 Q N 0.617 120.391 119.800 -0.044 0.000 2.289 34 Q HA 0.423 4.764 4.340 0.001 0.000 0.273 34 Q C 0.153 176.179 176.000 0.044 0.000 1.029 34 Q CA 0.848 56.635 55.803 -0.027 0.000 0.896 34 Q CB 0.365 29.062 28.738 -0.067 0.000 1.182 34 Q HN 0.216 nan 8.270 nan 0.000 0.385 35 I N 0.668 121.237 120.570 -0.001 0.000 2.984 35 I HA 0.311 4.482 4.170 0.001 0.000 0.303 35 I C -1.481 174.597 176.117 -0.065 0.000 1.381 35 I CA -0.600 60.671 61.300 -0.049 0.000 0.988 35 I CB 2.150 39.989 38.000 -0.268 0.000 1.307 35 I HN 0.577 nan 8.210 nan 0.000 0.460 36 E N 5.963 126.120 120.200 -0.072 0.000 2.234 36 E HA 0.632 4.982 4.350 0.001 0.000 0.266 36 E C -1.494 175.068 176.600 -0.063 0.000 0.877 36 E CA -0.591 55.776 56.400 -0.054 0.000 0.758 36 E CB 2.894 32.571 29.700 -0.038 0.000 1.170 36 E HN 0.344 nan 8.360 nan 0.000 0.415 37 I N 2.114 122.654 120.570 -0.050 0.000 2.499 37 I HA 0.311 4.482 4.170 0.001 0.000 0.288 37 I C -0.539 175.561 176.117 -0.028 0.000 1.048 37 I CA -0.532 60.742 61.300 -0.043 0.000 1.062 37 I CB 1.959 39.935 38.000 -0.039 0.000 1.238 37 I HN 0.369 nan 8.210 nan 0.000 0.426 38 E N 6.295 126.482 120.200 -0.022 0.000 2.266 38 E HA 0.609 4.960 4.350 0.001 0.000 0.268 38 E C -1.348 175.245 176.600 -0.012 0.000 0.879 38 E CA -0.864 55.526 56.400 -0.017 0.000 0.762 38 E CB 3.219 32.911 29.700 -0.012 0.000 1.199 38 E HN 0.400 nan 8.360 nan 0.000 0.422 39 L N 3.167 124.382 121.223 -0.014 0.000 2.322 39 L HA 0.542 4.883 4.340 0.001 0.000 0.279 39 L C -0.580 176.298 176.870 0.014 0.000 1.036 39 L CA -0.725 54.109 54.840 -0.009 0.000 0.807 39 L CB 0.720 42.757 42.059 -0.036 0.000 1.226 39 L HN 0.314 nan 8.230 nan 0.000 0.433 40 L N 3.203 124.448 121.223 0.037 0.000 2.386 40 L HA 0.557 4.898 4.340 0.001 0.000 0.271 40 L C -0.529 176.363 176.870 0.036 0.000 0.993 40 L CA -0.663 54.196 54.840 0.030 0.000 0.819 40 L CB 2.216 44.286 42.059 0.018 0.000 1.294 40 L HN 0.511 nan 8.230 nan 0.000 0.414 41 K N 3.165 123.551 120.400 -0.023 0.000 2.450 41 K HA 0.312 4.633 4.320 0.001 0.000 0.257 41 K C -0.372 176.127 176.600 -0.169 0.000 0.953 41 K CA -0.479 55.695 56.287 -0.188 0.000 0.844 41 K CB 0.791 33.234 32.500 -0.095 0.000 1.103 41 K HN 0.647 nan 8.250 nan 0.000 0.429 42 N N 3.171 121.743 118.700 -0.214 0.000 2.721 42 N HA -0.219 4.522 4.740 0.001 0.000 0.249 42 N C 0.528 176.001 175.510 -0.061 0.000 1.072 42 N CA 1.566 54.545 53.050 -0.118 0.000 0.710 42 N CB -1.285 37.138 38.487 -0.106 0.000 0.993 42 N HN 1.112 nan 8.380 nan 0.000 0.547 43 G N -1.563 107.209 108.800 -0.046 0.000 2.179 43 G HA2 -0.350 3.611 3.960 0.001 0.000 0.260 43 G HA3 -0.350 3.611 3.960 0.001 0.000 0.260 43 G C -0.040 174.850 174.900 -0.017 0.000 0.977 43 G CA 0.865 45.952 45.100 -0.022 0.000 0.641 43 G HN 0.529 nan 8.290 nan 0.000 0.533 44 K N 0.415 120.801 120.400 -0.023 0.000 2.207 44 K HA 0.455 4.775 4.320 0.001 0.000 0.255 44 K C 0.202 176.798 176.600 -0.007 0.000 0.941 44 K CA -0.865 55.413 56.287 -0.014 0.000 0.825 44 K CB 2.008 34.499 32.500 -0.015 0.000 1.119 44 K HN 0.164 nan 8.250 nan 0.000 0.430 45 K N 3.355 123.753 120.400 -0.003 0.000 2.451 45 K HA 0.052 4.373 4.320 0.001 0.000 0.280 45 K C -0.423 176.179 176.600 0.004 0.000 1.020 45 K CA -0.027 56.260 56.287 -0.000 0.000 1.008 45 K CB 0.307 32.805 32.500 -0.004 0.000 0.917 45 K HN 0.498 nan 8.250 nan 0.000 0.478 46 I N 8.033 128.609 120.570 0.010 0.000 2.396 46 I HA 0.148 4.319 4.170 0.001 0.000 0.289 46 I C -1.648 174.470 176.117 0.001 0.000 1.056 46 I CA -2.136 59.174 61.300 0.016 0.000 1.365 46 I CB 0.956 38.974 38.000 0.029 0.000 1.407 46 I HN 0.605 nan 8.210 nan 0.000 0.509 47 P HA 0.111 nan 4.420 nan 0.000 0.276 47 P C -0.512 176.781 177.300 -0.012 0.000 1.244 47 P CA -0.265 62.831 63.100 -0.006 0.000 0.801 47 P CB 0.392 32.090 31.700 -0.003 0.000 1.006 48 N N -0.600 118.090 118.700 -0.017 0.000 2.725 48 N HA -0.221 4.520 4.740 0.001 0.000 0.251 48 N C -0.135 175.351 175.510 -0.041 0.000 1.031 48 N CA 0.952 53.988 53.050 -0.024 0.000 0.720 48 N CB -2.529 35.949 38.487 -0.015 0.000 0.930 48 N HN 0.545 nan 8.380 nan 0.000 0.543 49 I N -4.494 116.044 120.570 -0.054 0.000 3.079 49 I HA 0.452 4.623 4.170 0.001 0.000 0.295 49 I C 0.451 176.484 176.117 -0.139 0.000 1.094 49 I CA -0.680 60.563 61.300 -0.095 0.000 1.295 49 I CB 0.682 38.629 38.000 -0.088 0.000 1.443 49 I HN 0.006 nan 8.210 nan 0.000 0.607 50 E N 2.838 122.874 120.200 -0.273 0.000 2.242 50 E HA 0.498 4.849 4.350 0.001 0.000 0.275 50 E C -1.144 175.303 176.600 -0.255 0.000 1.002 50 E CA -0.692 55.510 56.400 -0.330 0.000 0.841 50 E CB 2.051 31.364 29.700 -0.644 0.000 1.109 50 E HN 0.594 nan 8.360 nan 0.000 0.394 51 M N 1.621 121.158 119.600 -0.104 0.000 2.213 51 M HA 0.152 4.633 4.480 0.001 0.000 0.286 51 M C -0.673 175.653 176.300 0.044 0.000 1.008 51 M CA -0.381 54.914 55.300 -0.009 0.000 0.937 51 M CB 1.681 34.275 32.600 -0.009 0.000 1.600 51 M HN 0.447 nan 8.290 nan 0.000 0.450 52 S N 2.414 118.177 115.700 0.105 0.000 2.584 52 S HA 0.364 4.835 4.470 0.001 0.000 0.270 52 S C -0.253 174.388 174.600 0.069 0.000 1.346 52 S CA -0.585 57.680 58.200 0.108 0.000 1.018 52 S CB 0.366 63.659 63.200 0.155 0.000 0.899 52 S HN 0.696 nan 8.310 nan 0.000 0.542 53 D N 0.677 121.106 120.400 0.048 0.000 2.357 53 D HA 0.178 4.818 4.640 0.001 0.000 0.242 53 D C 0.229 176.535 176.300 0.010 0.000 1.153 53 D CA -0.359 53.657 54.000 0.027 0.000 0.918 53 D CB 0.281 41.092 40.800 0.019 0.000 1.181 53 D HN 0.504 nan 8.370 nan 0.000 0.435 54 L N 1.249 122.480 121.223 0.012 0.000 2.490 54 L HA 0.077 4.418 4.340 0.001 0.000 0.274 54 L C -0.252 176.600 176.870 -0.030 0.000 1.201 54 L CA 0.910 55.756 54.840 0.011 0.000 0.869 54 L CB 0.195 42.269 42.059 0.025 0.000 1.123 54 L HN 0.219 nan 8.230 nan 0.000 0.484 55 S N 4.035 119.634 115.700 -0.168 0.000 2.627 55 S HA 0.806 5.277 4.470 0.001 0.000 0.283 55 S C -1.050 173.381 174.600 -0.282 0.000 1.127 55 S CA -0.417 57.562 58.200 -0.369 0.000 0.863 55 S CB 1.668 64.364 63.200 -0.840 0.000 1.121 55 S HN 0.537 nan 8.310 nan 0.000 0.479 56 F N -1.045 118.752 119.950 -0.256 0.000 2.613 56 F HA 0.880 5.408 4.527 0.001 0.000 0.314 56 F C -0.313 175.529 175.800 0.070 0.000 1.075 56 F CA -0.846 57.041 58.000 -0.189 0.000 0.945 56 F CB 0.827 39.554 39.000 -0.455 0.000 1.310 56 F HN 0.416 nan 8.300 nan 0.000 0.467 57 S N 0.787 116.667 115.700 0.300 0.000 2.730 57 S HA 0.324 4.795 4.470 0.001 0.000 0.284 57 S C 0.835 175.430 174.600 -0.009 0.000 1.153 57 S CA -0.932 57.344 58.200 0.127 0.000 0.995 57 S CB 1.523 64.768 63.200 0.074 0.000 1.058 57 S HN 0.725 nan 8.310 nan 0.000 0.552 58 K N 0.985 121.296 120.400 -0.148 0.000 2.211 58 K HA -0.144 4.176 4.320 0.001 0.000 0.204 58 K C 0.943 177.230 176.600 -0.523 0.000 1.047 58 K CA 1.520 57.612 56.287 -0.325 0.000 0.935 58 K CB -0.237 32.117 32.500 -0.244 0.000 0.728 58 K HN 0.628 nan 8.250 nan 0.000 0.452 59 D N -1.340 118.880 120.400 -0.300 0.000 2.336 59 D HA -0.149 4.492 4.640 0.001 0.000 0.229 59 D C -0.069 176.152 176.300 -0.132 0.000 1.061 59 D CA 0.069 53.914 54.000 -0.259 0.000 0.875 59 D CB -0.457 40.294 40.800 -0.081 0.000 0.904 59 D HN 0.424 nan 8.370 nan 0.000 0.525 60 W N -0.309 120.999 121.300 0.013 0.000 1.277 60 W HA -0.302 4.359 4.660 0.001 0.000 0.236 60 W C 0.587 176.912 176.519 -0.323 0.000 0.973 60 W CA 0.457 57.723 57.345 -0.132 0.000 0.390 60 W CB -2.291 27.060 29.460 -0.181 0.000 1.977 60 W HN 0.207 nan 8.180 nan 0.000 1.223 61 S N 1.016 116.708 115.700 -0.013 0.000 2.585 61 S HA 0.584 5.055 4.470 0.001 0.000 0.273 61 S C -0.247 174.107 174.600 -0.411 0.000 1.339 61 S CA -0.529 57.565 58.200 -0.176 0.000 1.028 61 S CB 0.774 63.971 63.200 -0.006 0.000 0.906 61 S HN 0.075 nan 8.310 nan 0.000 0.528 62 F N 1.416 121.124 119.950 -0.402 0.000 2.377 62 F HA 0.574 5.102 4.527 0.001 0.000 0.328 62 F C 0.150 175.637 175.800 -0.521 0.000 1.094 62 F CA -0.730 56.903 58.000 -0.611 0.000 1.093 62 F CB 0.893 39.218 39.000 -1.126 0.000 1.214 62 F HN 0.747 nan 8.300 nan 0.000 0.518 63 Y N -0.266 119.998 120.300 -0.061 0.000 2.504 63 Y HA 0.851 5.401 4.550 0.001 0.000 0.344 63 Y C -1.618 174.413 175.900 0.218 0.000 1.023 63 Y CA -1.711 56.427 58.100 0.063 0.000 1.020 63 Y CB 1.291 39.774 38.460 0.039 0.000 1.282 63 Y HN 0.456 nan 8.280 nan 0.000 0.454 64 I N 3.896 124.693 120.570 0.380 0.000 2.722 64 I HA 0.368 4.539 4.170 0.001 0.000 0.295 64 I C -1.714 174.626 176.117 0.371 0.000 1.161 64 I CA -1.034 60.452 61.300 0.311 0.000 1.032 64 I CB 2.558 40.712 38.000 0.255 0.000 1.244 64 I HN 0.664 nan 8.210 nan 0.000 0.421 65 L N 5.574 127.012 121.223 0.359 0.000 2.305 65 L HA 0.836 5.177 4.340 0.001 0.000 0.284 65 L C -0.394 176.626 176.870 0.249 0.000 1.013 65 L CA -0.058 54.994 54.840 0.353 0.000 0.819 65 L CB 1.354 43.606 42.059 0.322 0.000 1.227 65 L HN 0.682 nan 8.230 nan 0.000 0.417 66 A N 3.969 126.896 122.820 0.178 0.000 2.317 66 A HA 0.816 5.137 4.320 0.001 0.000 0.327 66 A C -1.138 176.509 177.584 0.106 0.000 1.178 66 A CA -0.162 51.926 52.037 0.085 0.000 0.817 66 A CB 0.380 19.397 19.000 0.028 0.000 1.189 66 A HN 1.051 nan 8.150 nan 0.000 0.489 67 H N -1.381 117.665 119.070 -0.040 0.000 3.003 67 H HA 0.850 5.406 4.556 0.000 0.000 0.327 67 H C -0.781 174.529 175.328 -0.029 0.000 1.353 67 H CA -0.088 55.915 56.048 -0.075 0.000 1.142 67 H CB 1.420 31.137 29.762 -0.074 0.000 1.864 67 H HN 0.718 nan 8.280 nan 0.000 0.529 68 T N -0.250 114.342 114.554 0.064 0.000 2.802 68 T HA 0.263 4.614 4.350 0.001 0.000 0.311 68 T C -1.319 173.445 174.700 0.107 0.000 1.405 68 T CA -0.851 61.280 62.100 0.052 0.000 1.016 68 T CB 1.510 70.354 68.868 -0.040 0.000 1.352 68 T HN 0.754 nan 8.240 nan 0.000 0.498 69 E N 1.235 121.461 120.200 0.043 0.000 2.383 69 E HA 0.516 4.867 4.350 0.001 0.000 0.264 69 E C -0.698 175.874 176.600 -0.047 0.000 1.050 69 E CA -0.127 56.149 56.400 -0.207 0.000 0.896 69 E CB 0.499 30.031 29.700 -0.280 0.000 0.982 69 E HN 0.429 nan 8.360 nan 0.000 0.424 70 F N -1.530 118.174 119.950 -0.409 0.000 2.713 70 F HA 0.477 5.004 4.527 0.001 0.000 0.311 70 F C -1.293 174.303 175.800 -0.339 0.000 1.141 70 F CA -1.213 56.567 58.000 -0.367 0.000 0.939 70 F CB 1.227 39.871 39.000 -0.594 0.000 1.325 70 F HN 0.103 nan 8.300 nan 0.000 0.453 71 T N 4.291 118.529 114.554 -0.526 0.000 2.912 71 T HA 0.433 4.784 4.350 0.001 0.000 0.326 71 T C -2.853 171.527 174.700 -0.533 0.000 1.080 71 T CA -1.131 60.637 62.100 -0.554 0.000 1.000 71 T CB 1.159 69.889 68.868 -0.229 0.000 1.008 71 T HN 0.457 nan 8.240 nan 0.000 0.473 72 P HA 0.211 nan 4.420 nan 0.000 0.268 72 P C -0.169 177.145 177.300 0.023 0.000 1.205 72 P CA -0.037 62.897 63.100 -0.275 0.000 0.771 72 P CB 0.691 32.282 31.700 -0.181 0.000 0.858 73 T N -2.361 112.317 114.554 0.206 0.000 2.838 73 T HA 0.245 4.596 4.350 0.001 0.000 0.292 73 T C 0.954 175.754 174.700 0.167 0.000 1.113 73 T CA -0.665 61.520 62.100 0.141 0.000 1.008 73 T CB 1.705 70.642 68.868 0.116 0.000 1.259 73 T HN 0.381 nan 8.240 nan 0.000 0.520 74 E N -0.053 120.209 120.200 0.104 0.000 2.106 74 E HA -0.123 4.228 4.350 0.001 0.000 0.192 74 E C 1.634 178.287 176.600 0.088 0.000 0.984 74 E CA 1.862 58.314 56.400 0.086 0.000 0.806 74 E CB -0.113 29.618 29.700 0.052 0.000 0.750 74 E HN 0.832 nan 8.360 nan 0.000 0.458 75 T N -1.669 112.934 114.554 0.081 0.000 3.023 75 T HA 0.067 4.418 4.350 0.001 0.000 0.249 75 T C 0.512 175.245 174.700 0.056 0.000 1.050 75 T CA -0.332 61.803 62.100 0.058 0.000 1.088 75 T CB 0.087 68.975 68.868 0.034 0.000 0.946 75 T HN -0.097 nan 8.240 nan 0.000 0.480 76 D N 2.181 122.626 120.400 0.074 0.000 2.424 76 D HA 0.321 4.962 4.640 0.001 0.000 0.244 76 D C -0.416 175.877 176.300 -0.012 0.000 1.134 76 D CA 0.028 54.017 54.000 -0.019 0.000 0.881 76 D CB 1.794 42.569 40.800 -0.041 0.000 1.191 76 D HN 0.087 nan 8.370 nan 0.000 0.445 77 V N 3.422 123.246 119.914 -0.150 0.000 2.394 77 V HA 0.240 4.361 4.120 0.001 0.000 0.282 77 V C -0.567 175.386 176.094 -0.236 0.000 1.031 77 V CA -0.573 61.697 62.300 -0.049 0.000 0.881 77 V CB 0.460 32.275 31.823 -0.013 0.000 0.982 77 V HN 0.362 nan 8.190 nan 0.000 0.451 78 Y N 2.541 122.985 120.300 0.240 0.000 2.468 78 Y HA 0.851 5.401 4.550 -0.000 0.000 0.342 78 Y C 0.339 176.333 175.900 0.157 0.000 1.021 78 Y CA -0.426 57.770 58.100 0.161 0.000 1.079 78 Y CB 2.248 40.768 38.460 0.100 0.000 1.226 78 Y HN 0.799 nan 8.280 nan 0.000 0.460 79 A N 0.643 123.592 122.820 0.214 0.000 2.581 79 A HA 0.711 5.032 4.320 0.001 0.000 0.290 79 A C -1.884 175.747 177.584 0.079 0.000 1.119 79 A CA -0.756 51.369 52.037 0.147 0.000 0.670 79 A CB 1.134 20.198 19.000 0.106 0.000 1.280 79 A HN 0.836 nan 8.150 nan 0.000 0.425 80 c N 0.255 118.894 118.600 0.064 0.000 2.498 80 c HA 0.898 5.468 4.570 0.001 0.000 0.316 80 c C -0.266 173.841 174.090 0.028 0.000 1.209 80 c CA -0.418 55.930 56.329 0.032 0.000 1.518 80 c CB 0.934 43.461 42.510 0.029 0.000 2.147 80 c HN 0.972 nan 8.230 nan 0.000 0.483 81 R N 4.161 124.667 120.500 0.010 0.000 2.561 81 R HA 0.813 5.154 4.340 0.001 0.000 0.297 81 R C -1.842 174.450 176.300 -0.014 0.000 0.969 81 R CA -0.360 55.742 56.100 0.003 0.000 0.879 81 R CB 1.715 32.017 30.300 0.004 0.000 1.178 81 R HN 0.648 nan 8.270 nan 0.000 0.445 82 V N 4.268 124.169 119.914 -0.021 0.000 2.604 82 V HA 0.472 4.593 4.120 0.001 0.000 0.305 82 V C -0.616 175.459 176.094 -0.031 0.000 1.043 82 V CA -0.869 61.403 62.300 -0.047 0.000 0.888 82 V CB 2.068 33.843 31.823 -0.080 0.000 0.995 82 V HN 0.730 nan 8.190 nan 0.000 0.429 83 K N 3.681 124.062 120.400 -0.032 0.000 2.324 83 K HA 0.655 4.976 4.320 0.001 0.000 0.253 83 K C -1.124 175.495 176.600 0.031 0.000 0.932 83 K CA -0.768 55.517 56.287 -0.004 0.000 0.799 83 K CB 2.051 34.542 32.500 -0.015 0.000 1.154 83 K HN 0.836 nan 8.250 nan 0.000 0.425 84 H N 1.272 120.294 119.070 -0.079 0.000 3.064 84 H HA 0.054 4.611 4.556 0.001 0.000 0.352 84 H C -0.074 175.236 175.328 -0.030 0.000 1.260 84 H CA -0.454 55.547 56.048 -0.078 0.000 1.160 84 H CB 2.116 31.808 29.762 -0.117 0.000 1.879 84 H HN 0.368 nan 8.280 nan 0.000 0.544 85 V N 3.029 122.639 119.914 -0.507 0.000 2.568 85 V HA -0.204 3.917 4.120 0.001 0.000 0.253 85 V C 2.041 178.094 176.094 -0.068 0.000 1.072 85 V CA 2.985 65.131 62.300 -0.257 0.000 1.084 85 V CB -0.597 31.059 31.823 -0.279 0.000 0.676 85 V HN 0.886 nan 8.190 nan 0.000 0.469 86 T N -2.153 112.456 114.554 0.091 0.000 3.113 86 T HA 0.166 4.517 4.350 0.001 0.000 0.256 86 T C 0.547 175.320 174.700 0.123 0.000 1.131 86 T CA 0.196 62.400 62.100 0.174 0.000 1.074 86 T CB -0.355 68.695 68.868 0.303 0.000 0.944 86 T HN 0.366 nan 8.240 nan 0.000 0.516 87 L N 1.478 122.766 121.223 0.107 0.000 2.276 87 L HA 0.460 4.800 4.340 0.001 0.000 0.286 87 L C 1.222 178.112 176.870 0.034 0.000 1.024 87 L CA -0.871 54.008 54.840 0.065 0.000 0.826 87 L CB 1.630 43.727 42.059 0.063 0.000 1.211 87 L HN -0.052 nan 8.230 nan 0.000 0.422 88 K N 1.942 122.358 120.400 0.027 0.000 2.097 88 K HA -0.117 4.204 4.320 0.001 0.000 0.206 88 K C 0.329 176.936 176.600 0.011 0.000 1.049 88 K CA 1.249 57.546 56.287 0.015 0.000 0.933 88 K CB 0.140 32.649 32.500 0.015 0.000 0.717 88 K HN 0.687 nan 8.250 nan 0.000 0.442 89 E N 0.405 120.613 120.200 0.013 0.000 2.359 89 E HA 0.361 4.712 4.350 0.001 0.000 0.266 89 E C -2.914 173.693 176.600 0.011 0.000 0.920 89 E CA -2.812 53.594 56.400 0.009 0.000 0.788 89 E CB 1.211 30.916 29.700 0.009 0.000 1.279 89 E HN -0.260 nan 8.360 nan 0.000 0.438 90 P HA 0.046 nan 4.420 nan 0.000 0.266 90 P C -0.992 176.313 177.300 0.009 0.000 1.195 90 P CA -0.181 62.923 63.100 0.005 0.000 0.768 90 P CB 0.388 32.089 31.700 0.001 0.000 0.838 91 K N 1.785 122.189 120.400 0.007 0.000 2.240 91 K HA 0.432 4.753 4.320 0.001 0.000 0.271 91 K C -0.909 175.699 176.600 0.014 0.000 1.018 91 K CA -0.118 56.176 56.287 0.012 0.000 0.874 91 K CB 0.219 32.724 32.500 0.010 0.000 1.098 91 K HN 0.285 nan 8.250 nan 0.000 0.458 92 T N 3.743 118.310 114.554 0.022 0.000 2.779 92 T HA 0.429 4.780 4.350 0.001 0.000 0.280 92 T C -1.037 173.689 174.700 0.043 0.000 0.987 92 T CA -0.656 61.463 62.100 0.030 0.000 0.966 92 T CB 1.094 69.980 68.868 0.028 0.000 0.933 92 T HN 0.287 nan 8.240 nan 0.000 0.442 93 V N 4.006 123.955 119.914 0.058 0.000 2.409 93 V HA 0.397 4.518 4.120 0.001 0.000 0.291 93 V C 0.407 176.566 176.094 0.109 0.000 1.020 93 V CA -0.763 61.585 62.300 0.079 0.000 0.848 93 V CB 1.765 33.642 31.823 0.090 0.000 0.990 93 V HN 0.931 nan 8.190 nan 0.000 0.430 94 T N 4.509 119.130 114.554 0.112 0.000 2.845 94 T HA 0.211 4.562 4.350 0.001 0.000 0.288 94 T C -0.413 174.414 174.700 0.212 0.000 0.980 94 T CA -0.167 62.023 62.100 0.149 0.000 1.071 94 T CB 0.566 69.496 68.868 0.102 0.000 0.941 94 T HN 0.654 nan 8.240 nan 0.000 0.487 95 W N 3.988 125.345 121.300 0.095 0.000 2.251 95 W HA 0.292 4.955 4.660 0.004 0.000 0.327 95 W C -0.285 176.307 176.519 0.121 0.000 1.361 95 W CA -0.277 57.133 57.345 0.108 0.000 1.234 95 W CB 0.183 29.716 29.460 0.122 0.000 1.212 95 W HN 0.447 nan 8.180 nan 0.000 0.557 96 D N 5.698 125.760 120.400 -0.564 0.000 2.542 96 D HA 0.134 4.775 4.640 0.001 0.000 0.252 96 D C 1.320 177.107 176.300 -0.855 0.000 1.222 96 D CA -0.578 53.065 54.000 -0.596 0.000 0.895 96 D CB 1.156 41.821 40.800 -0.225 0.000 1.207 96 D HN 0.655 nan 8.370 nan 0.000 0.558 97 R N 2.275 122.124 120.500 -1.085 0.000 2.261 97 R HA -0.120 4.221 4.340 0.001 0.000 0.236 97 R C -0.114 176.058 176.300 -0.213 0.000 1.141 97 R CA 1.003 56.708 56.100 -0.658 0.000 1.001 97 R CB -0.029 29.997 30.300 -0.458 0.000 0.866 97 R HN 0.167 nan 8.270 nan 0.000 0.468 98 D N 0.138 120.420 120.400 -0.195 0.000 2.349 98 D HA 0.131 4.772 4.640 0.001 0.000 0.224 98 D C 0.680 176.959 176.300 -0.036 0.000 1.029 98 D CA 0.838 54.789 54.000 -0.082 0.000 0.879 98 D CB 0.229 40.984 40.800 -0.074 0.000 0.906 98 D HN 0.328 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.583 119.600 -0.029 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.317 55.300 0.028 0.000 0.988 99 M CB 0.000 32.612 32.600 0.020 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411