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 2h61_1_E DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDNDGDGECD FQEFMAFVAM VTTACHEFFE H 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 0.000 176.310 176.300 0.017 0.000 1.140 0 M CA 0.000 55.310 55.300 0.017 0.000 0.988 0 M CB 0.000 32.613 32.600 0.021 0.000 1.302 1 S N 0.251 115.961 115.700 0.017 0.000 2.608 1 S HA 0.279 4.749 4.470 -0.000 0.000 0.261 1 S C 0.778 175.390 174.600 0.020 0.000 1.314 1 S CA -0.303 57.907 58.200 0.017 0.000 0.992 1 S CB 1.037 64.246 63.200 0.015 0.000 0.935 1 S HN 0.687 nan 8.310 nan 0.000 0.564 2 E N 0.204 120.415 120.200 0.019 0.000 2.118 2 E HA -0.111 4.238 4.350 -0.000 0.000 0.195 2 E C 1.793 178.410 176.600 0.028 0.000 0.992 2 E CA 0.812 57.226 56.400 0.023 0.000 0.804 2 E CB -0.505 29.206 29.700 0.019 0.000 0.741 2 E HN 0.679 nan 8.360 nan 0.000 0.458 3 L N 0.921 122.159 121.223 0.025 0.000 2.056 3 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 3 L C 2.169 179.060 176.870 0.034 0.000 1.078 3 L CA 1.415 56.272 54.840 0.029 0.000 0.749 3 L CB -0.116 41.956 42.059 0.022 0.000 0.901 3 L HN 0.112 nan 8.230 nan 0.000 0.433 4 E N -0.114 120.104 120.200 0.031 0.000 2.085 4 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 4 E C 2.127 178.751 176.600 0.040 0.000 0.994 4 E CA 1.428 57.848 56.400 0.034 0.000 0.801 4 E CB 0.025 29.741 29.700 0.027 0.000 0.743 4 E HN 0.500 nan 8.360 nan 0.000 0.453 5 K N 0.481 120.904 120.400 0.039 0.000 2.097 5 K HA -0.063 4.256 4.320 -0.000 0.000 0.205 5 K C 2.258 178.892 176.600 0.056 0.000 1.050 5 K CA 0.911 57.224 56.287 0.044 0.000 0.938 5 K CB -0.126 32.397 32.500 0.038 0.000 0.718 5 K HN 0.043 nan 8.250 nan 0.000 0.442 6 A N 1.777 124.630 122.820 0.056 0.000 1.908 6 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 6 A C 2.203 179.838 177.584 0.085 0.000 1.181 6 A CA 1.693 53.772 52.037 0.069 0.000 0.627 6 A CB -0.522 18.514 19.000 0.060 0.000 0.818 6 A HN 0.189 nan 8.150 nan 0.000 0.445 7 M N -0.774 118.872 119.600 0.078 0.000 2.086 7 M HA -0.137 4.342 4.480 -0.000 0.000 0.261 7 M C 2.092 178.454 176.300 0.102 0.000 1.067 7 M CA 1.541 56.899 55.300 0.098 0.000 1.116 7 M CB -0.487 32.160 32.600 0.078 0.000 1.348 7 M HN 0.251 nan 8.290 nan 0.000 0.407 8 V N 0.453 120.410 119.914 0.072 0.000 2.490 8 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 8 V C 2.603 178.742 176.094 0.075 0.000 1.061 8 V CA 1.886 64.221 62.300 0.058 0.000 1.064 8 V CB -1.384 30.468 31.823 0.050 0.000 0.670 8 V HN 0.523 nan 8.190 nan 0.000 0.461 9 A N -0.119 122.757 122.820 0.094 0.000 1.930 9 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 9 A C 2.210 179.895 177.584 0.168 0.000 1.175 9 A CA 1.571 53.676 52.037 0.113 0.000 0.627 9 A CB -0.432 18.631 19.000 0.106 0.000 0.815 9 A HN 0.515 nan 8.150 nan 0.000 0.443 10 L N 0.042 121.391 121.223 0.210 0.000 2.056 10 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 10 L C 2.609 179.757 176.870 0.463 0.000 1.078 10 L CA 1.293 56.348 54.840 0.357 0.000 0.749 10 L CB -0.603 41.658 42.059 0.338 0.000 0.901 10 L HN 0.611 nan 8.230 nan 0.000 0.433 11 I N -0.194 120.525 120.570 0.248 0.000 2.315 11 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 11 I C 1.962 177.883 176.117 -0.325 0.000 1.117 11 I CA 2.254 63.499 61.300 -0.092 0.000 1.404 11 I CB -0.553 37.184 38.000 -0.439 0.000 1.071 11 I HN 0.306 nan 8.210 nan 0.000 0.419 12 D N 0.850 121.187 120.400 -0.103 0.000 2.097 12 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 12 D C 2.263 178.611 176.300 0.079 0.000 0.989 12 D CA 1.846 55.836 54.000 -0.016 0.000 0.827 12 D CB -0.202 40.645 40.800 0.079 0.000 0.966 12 D HN 0.190 nan 8.370 nan 0.000 0.456 13 V N -0.442 119.570 119.914 0.163 0.000 2.343 13 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 13 V C 2.080 178.277 176.094 0.173 0.000 1.051 13 V CA 1.892 64.325 62.300 0.223 0.000 1.036 13 V CB -0.730 31.253 31.823 0.266 0.000 0.654 13 V HN 0.334 nan 8.190 nan 0.000 0.451 14 F N 1.192 121.107 119.950 -0.059 0.000 2.091 14 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 14 F C 2.235 178.026 175.800 -0.014 0.000 1.103 14 F CA 2.565 60.431 58.000 -0.224 0.000 1.228 14 F CB -0.599 38.347 39.000 -0.091 0.000 0.984 14 F HN 0.424 nan 8.300 nan 0.000 0.477 15 H N -0.829 118.291 119.070 0.083 0.000 2.352 15 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 15 H C 2.167 177.395 175.328 -0.167 0.000 1.097 15 H CA 1.422 57.435 56.048 -0.058 0.000 1.311 15 H CB -0.219 29.544 29.762 0.001 0.000 1.377 15 H HN 0.443 nan 8.280 nan 0.000 0.504 16 Q N 0.003 119.811 119.800 0.013 0.000 2.079 16 Q HA -0.163 4.176 4.340 -0.000 0.000 0.200 16 Q C 1.468 177.243 176.000 -0.374 0.000 0.974 16 Q CA 1.497 57.205 55.803 -0.159 0.000 0.840 16 Q CB -0.071 28.559 28.738 -0.180 0.000 0.898 16 Q HN 0.585 nan 8.270 nan 0.000 0.430 17 Y N 0.448 120.626 120.300 -0.205 0.000 2.365 17 Y HA -0.090 4.460 4.550 -0.000 0.000 0.293 17 Y C 2.768 178.474 175.900 -0.323 0.000 1.119 17 Y CA 1.100 59.054 58.100 -0.243 0.000 1.203 17 Y CB -0.045 38.275 38.460 -0.234 0.000 1.026 17 Y HN 0.161 nan 8.280 nan 0.000 0.549 18 S N -1.031 114.429 115.700 -0.399 0.000 2.453 18 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 18 S C 2.189 176.628 174.600 -0.268 0.000 1.005 18 S CA 0.853 58.779 58.200 -0.457 0.000 0.949 18 S CB -0.798 61.877 63.200 -0.876 0.000 0.774 18 S HN 0.393 nan 8.310 nan 0.000 0.510 19 G N 1.512 110.166 108.800 -0.243 0.000 2.572 19 G HA2 0.004 3.964 3.960 -0.000 0.000 0.216 19 G HA3 0.004 3.964 3.960 -0.000 0.000 0.216 19 G C 1.616 176.422 174.900 -0.157 0.000 1.133 19 G CA -0.043 44.938 45.100 -0.197 0.000 0.791 19 G HN 0.540 nan 8.290 nan 0.000 0.538 20 R N 0.138 120.545 120.500 -0.155 0.000 2.092 20 R HA 0.111 4.451 4.340 -0.000 0.000 0.231 20 R C 0.250 176.498 176.300 -0.086 0.000 1.119 20 R CA 0.887 56.913 56.100 -0.124 0.000 0.970 20 R CB 0.037 30.261 30.300 -0.127 0.000 0.864 20 R HN 0.355 nan 8.270 nan 0.000 0.440 21 E N -0.838 119.316 120.200 -0.076 0.000 2.292 21 E HA 0.375 4.725 4.350 -0.000 0.000 0.272 21 E C -0.224 176.351 176.600 -0.041 0.000 0.881 21 E CA -0.289 56.081 56.400 -0.050 0.000 0.754 21 E CB 2.188 31.865 29.700 -0.039 0.000 1.201 21 E HN 0.226 nan 8.360 nan 0.000 0.425 22 G N 3.317 112.101 108.800 -0.027 0.000 2.582 22 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.288 22 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.288 22 G C -0.101 174.798 174.900 -0.002 0.000 1.247 22 G CA 0.181 45.275 45.100 -0.010 0.000 0.972 22 G HN 0.702 nan 8.290 nan 0.000 0.557 23 D N 1.141 121.555 120.400 0.024 0.000 2.570 23 D HA 0.041 4.680 4.640 -0.000 0.000 0.243 23 D C 1.569 177.882 176.300 0.022 0.000 1.171 23 D CA 0.512 54.550 54.000 0.064 0.000 0.879 23 D CB 0.388 41.243 40.800 0.092 0.000 1.143 23 D HN 0.478 nan 8.370 nan 0.000 0.511 24 K N 2.577 122.969 120.400 -0.013 0.000 2.487 24 K HA -0.026 4.294 4.320 -0.000 0.000 0.192 24 K C 0.825 177.234 176.600 -0.318 0.000 1.027 24 K CA 0.404 56.571 56.287 -0.200 0.000 1.054 24 K CB 0.353 32.687 32.500 -0.278 0.000 0.824 24 K HN 0.537 nan 8.250 nan 0.000 0.510 25 H N -0.043 119.070 119.070 0.071 0.000 2.594 25 H HA 0.236 4.791 4.556 -0.000 0.000 0.279 25 H C -0.296 175.221 175.328 0.315 0.000 1.042 25 H CA 0.146 56.313 56.048 0.199 0.000 1.177 25 H CB 0.697 30.563 29.762 0.173 0.000 1.524 25 H HN -0.033 nan 8.280 nan 0.000 0.537 26 K N 0.898 121.433 120.400 0.224 0.000 2.512 26 K HA 0.462 4.781 4.320 -0.000 0.000 0.263 26 K C -1.062 175.550 176.600 0.020 0.000 0.966 26 K CA -0.711 55.724 56.287 0.247 0.000 0.851 26 K CB 2.802 35.425 32.500 0.205 0.000 1.395 26 K HN -0.097 nan 8.250 nan 0.000 0.440 27 L N 3.056 124.299 121.223 0.033 0.000 2.257 27 L HA 0.351 4.691 4.340 -0.000 0.000 0.290 27 L C 0.224 177.093 176.870 -0.000 0.000 1.044 27 L CA -0.585 54.222 54.840 -0.054 0.000 0.810 27 L CB 0.691 42.704 42.059 -0.076 0.000 1.193 27 L HN 0.566 nan 8.230 nan 0.000 0.425 28 K N 2.427 122.817 120.400 -0.016 0.000 2.120 28 K HA 0.275 4.595 4.320 -0.000 0.000 0.245 28 K C 0.392 176.980 176.600 -0.020 0.000 1.024 28 K CA -0.683 55.599 56.287 -0.007 0.000 0.906 28 K CB 1.198 33.694 32.500 -0.007 0.000 1.051 28 K HN 0.280 nan 8.250 nan 0.000 0.491 29 K N 0.449 120.838 120.400 -0.019 0.000 2.074 29 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 29 K C 2.265 178.846 176.600 -0.031 0.000 1.048 29 K CA 2.357 58.626 56.287 -0.031 0.000 0.926 29 K CB -0.269 32.216 32.500 -0.025 0.000 0.713 29 K HN 0.784 nan 8.250 nan 0.000 0.444 30 S N 0.737 116.426 115.700 -0.019 0.000 2.382 30 S HA -0.183 4.286 4.470 -0.000 0.000 0.228 30 S C 1.832 176.432 174.600 0.001 0.000 1.027 30 S CA 1.174 59.367 58.200 -0.011 0.000 0.991 30 S CB -0.242 62.953 63.200 -0.007 0.000 0.823 30 S HN 0.302 nan 8.310 nan 0.000 0.469 31 E N 0.774 120.973 120.200 -0.001 0.000 2.046 31 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 31 E C 2.057 178.655 176.600 -0.003 0.000 0.982 31 E CA 1.056 57.475 56.400 0.032 0.000 0.800 31 E CB -0.293 29.401 29.700 -0.011 0.000 0.756 31 E HN 0.409 nan 8.360 nan 0.000 0.449 32 L N 1.887 123.075 121.223 -0.059 0.000 2.046 32 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 32 L C 2.250 179.048 176.870 -0.120 0.000 1.077 32 L CA 1.843 56.615 54.840 -0.113 0.000 0.747 32 L CB -0.291 41.693 42.059 -0.125 0.000 0.896 32 L HN -0.072 nan 8.230 nan 0.000 0.432 33 K N -0.447 119.906 120.400 -0.078 0.000 2.032 33 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 33 K C 1.967 178.534 176.600 -0.056 0.000 1.048 33 K CA 2.032 58.284 56.287 -0.058 0.000 0.927 33 K CB -0.181 32.298 32.500 -0.034 0.000 0.712 33 K HN 0.494 nan 8.250 nan 0.000 0.441 34 E N 0.779 120.965 120.200 -0.023 0.000 2.077 34 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 34 E C 2.109 178.597 176.600 -0.187 0.000 0.989 34 E CA 1.232 57.647 56.400 0.026 0.000 0.800 34 E CB -0.122 29.705 29.700 0.211 0.000 0.746 34 E HN 0.339 nan 8.360 nan 0.000 0.452 35 L N 0.866 121.780 121.223 -0.515 0.000 2.017 35 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 35 L C 2.269 178.927 176.870 -0.354 0.000 1.073 35 L CA 1.233 55.508 54.840 -0.942 0.000 0.745 35 L CB -0.107 41.470 42.059 -0.802 0.000 0.894 35 L HN 0.136 nan 8.230 nan 0.000 0.432 36 I N 0.212 120.689 120.570 -0.154 0.000 2.226 36 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 36 I C 1.988 178.076 176.117 -0.049 0.000 1.100 36 I CA 2.025 63.315 61.300 -0.017 0.000 1.374 36 I CB -0.431 37.587 38.000 0.029 0.000 1.057 36 I HN 0.412 nan 8.210 nan 0.000 0.413 37 N N 0.321 118.980 118.700 -0.068 0.000 2.331 37 N HA -0.094 4.645 4.740 -0.000 0.000 0.180 37 N C 1.349 176.818 175.510 -0.068 0.000 1.019 37 N CA 0.688 53.705 53.050 -0.055 0.000 0.881 37 N CB 0.065 38.533 38.487 -0.033 0.000 0.972 37 N HN 0.355 nan 8.380 nan 0.000 0.435 38 N N 0.080 118.736 118.700 -0.072 0.000 2.368 38 N HA 0.021 4.761 4.740 -0.000 0.000 0.178 38 N C 0.679 176.160 175.510 -0.049 0.000 1.076 38 N CA 0.712 53.745 53.050 -0.028 0.000 0.889 38 N CB 0.507 39.052 38.487 0.095 0.000 1.040 38 N HN 0.219 nan 8.380 nan 0.000 0.463 39 E N -0.088 120.055 120.200 -0.095 0.000 2.508 39 E HA 0.254 4.604 4.350 -0.000 0.000 0.217 39 E C 0.803 177.357 176.600 -0.077 0.000 0.896 39 E CA 0.063 56.427 56.400 -0.059 0.000 1.118 39 E CB 0.948 30.616 29.700 -0.054 0.000 1.133 39 E HN 0.187 nan 8.360 nan 0.000 0.526 40 L N 2.004 123.178 121.223 -0.082 0.000 3.017 40 L HA 0.155 4.494 4.340 -0.000 0.000 0.255 40 L C 1.630 178.420 176.870 -0.133 0.000 1.247 40 L CA 0.062 54.855 54.840 -0.079 0.000 1.038 40 L CB 0.209 42.296 42.059 0.047 0.000 1.380 40 L HN -0.024 nan 8.230 nan 0.000 0.548 41 S N -2.138 113.412 115.700 -0.251 0.000 2.474 41 S HA -0.167 4.303 4.470 -0.000 0.000 0.235 41 S C 1.422 175.787 174.600 -0.391 0.000 0.997 41 S CA 0.945 58.948 58.200 -0.328 0.000 0.949 41 S CB -0.336 62.615 63.200 -0.415 0.000 0.766 41 S HN 0.582 nan 8.310 nan 0.000 0.517 42 H N -1.033 117.970 119.070 -0.112 0.000 2.547 42 H HA 0.352 4.907 4.556 -0.001 0.000 0.272 42 H C 0.851 176.252 175.328 0.122 0.000 0.971 42 H CA 0.731 56.748 56.048 -0.051 0.000 1.245 42 H CB 0.105 29.790 29.762 -0.129 0.000 1.440 42 H HN 0.390 nan 8.280 nan 0.000 0.540 43 F N -0.093 119.867 119.950 0.017 0.000 2.622 43 F HA 0.308 4.835 4.527 -0.000 0.000 0.288 43 F C 0.543 176.276 175.800 -0.112 0.000 1.120 43 F CA -0.006 57.948 58.000 -0.076 0.000 1.423 43 F CB 0.152 39.110 39.000 -0.069 0.000 1.127 43 F HN -0.059 nan 8.300 nan 0.000 0.588 44 L N -0.073 121.212 121.223 0.104 0.000 2.319 44 L HA 0.375 4.714 4.340 -0.000 0.000 0.267 44 L C 0.048 176.920 176.870 0.005 0.000 1.011 44 L CA -0.999 53.865 54.840 0.039 0.000 0.818 44 L CB 2.170 44.266 42.059 0.061 0.000 1.316 44 L HN -0.191 nan 8.230 nan 0.000 0.432 45 E N 1.069 121.268 120.200 -0.002 0.000 2.373 45 E HA 0.009 4.359 4.350 -0.000 0.000 0.267 45 E C -0.359 176.237 176.600 -0.007 0.000 1.032 45 E CA -0.127 56.268 56.400 -0.009 0.000 0.889 45 E CB 0.748 30.443 29.700 -0.008 0.000 0.984 45 E HN 0.347 nan 8.360 nan 0.000 0.425 46 E N 2.905 123.096 120.200 -0.015 0.000 2.452 46 E HA -0.025 4.324 4.350 -0.000 0.000 0.261 46 E C -0.502 176.092 176.600 -0.009 0.000 0.987 46 E CA 0.056 56.446 56.400 -0.017 0.000 0.926 46 E CB 0.513 30.201 29.700 -0.020 0.000 0.934 46 E HN 0.423 nan 8.360 nan 0.000 0.452 47 I N 5.351 125.916 120.570 -0.009 0.000 2.322 47 I HA 0.033 4.203 4.170 -0.000 0.000 0.292 47 I C 1.353 177.465 176.117 -0.009 0.000 1.060 47 I CA 0.155 61.451 61.300 -0.007 0.000 1.309 47 I CB 0.762 38.755 38.000 -0.011 0.000 1.415 47 I HN 0.399 nan 8.210 nan 0.000 0.492 48 K N 4.976 125.371 120.400 -0.007 0.000 2.435 48 K HA 0.213 4.533 4.320 -0.000 0.000 0.199 48 K C 0.052 176.648 176.600 -0.006 0.000 1.153 48 K CA 0.429 56.712 56.287 -0.006 0.000 0.974 48 K CB 0.640 33.137 32.500 -0.005 0.000 0.997 48 K HN 0.537 nan 8.250 nan 0.000 0.547 49 E N 1.544 121.741 120.200 -0.005 0.000 2.115 49 E HA 0.048 4.398 4.350 -0.000 0.000 0.282 49 E C 0.210 176.806 176.600 -0.007 0.000 0.987 49 E CA -0.268 56.129 56.400 -0.005 0.000 0.797 49 E CB 1.795 31.493 29.700 -0.004 0.000 1.086 49 E HN -0.020 nan 8.360 nan 0.000 0.397 50 Q N 3.086 122.882 119.800 -0.007 0.000 2.152 50 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 50 Q C 1.441 177.435 176.000 -0.010 0.000 0.985 50 Q CA 2.181 57.978 55.803 -0.009 0.000 0.863 50 Q CB 0.015 28.748 28.738 -0.008 0.000 0.904 50 Q HN 0.712 nan 8.270 nan 0.000 0.422 51 E N -1.414 118.782 120.200 -0.007 0.000 2.331 51 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 51 E C 1.611 178.207 176.600 -0.007 0.000 1.008 51 E CA 1.302 57.698 56.400 -0.006 0.000 0.843 51 E CB -0.267 29.431 29.700 -0.004 0.000 0.761 51 E HN 0.219 nan 8.360 nan 0.000 0.507 52 V N 1.365 121.275 119.914 -0.007 0.000 2.323 52 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 52 V C 2.431 178.516 176.094 -0.016 0.000 1.041 52 V CA 1.577 63.874 62.300 -0.006 0.000 1.025 52 V CB -0.040 31.781 31.823 -0.003 0.000 0.656 52 V HN 0.296 nan 8.190 nan 0.000 0.451 53 V N -0.441 119.458 119.914 -0.025 0.000 2.548 53 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 53 V C 2.208 178.278 176.094 -0.041 0.000 1.055 53 V CA 1.647 63.920 62.300 -0.046 0.000 1.065 53 V CB -0.850 30.945 31.823 -0.048 0.000 0.681 53 V HN 0.455 nan 8.190 nan 0.000 0.462 54 D N 1.644 122.029 120.400 -0.025 0.000 2.106 54 D HA -0.212 4.427 4.640 -0.000 0.000 0.191 54 D C 2.190 178.480 176.300 -0.016 0.000 0.997 54 D CA 2.177 56.166 54.000 -0.018 0.000 0.834 54 D CB -0.215 40.578 40.800 -0.011 0.000 0.956 54 D HN 0.675 nan 8.370 nan 0.000 0.448 55 K N 0.408 120.800 120.400 -0.012 0.000 2.103 55 K HA 0.001 4.320 4.320 -0.000 0.000 0.204 55 K C 2.173 178.769 176.600 -0.008 0.000 1.052 55 K CA 0.644 56.927 56.287 -0.006 0.000 0.945 55 K CB -0.451 32.050 32.500 0.001 0.000 0.722 55 K HN -0.035 nan 8.250 nan 0.000 0.443 56 V N 1.622 121.524 119.914 -0.021 0.000 2.287 56 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 56 V C 2.493 178.551 176.094 -0.061 0.000 1.053 56 V CA 2.046 64.322 62.300 -0.041 0.000 1.027 56 V CB -0.491 31.273 31.823 -0.098 0.000 0.646 56 V HN 0.337 nan 8.190 nan 0.000 0.447 57 M N 0.298 119.860 119.600 -0.063 0.000 2.108 57 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 57 M C 2.032 178.323 176.300 -0.016 0.000 1.066 57 M CA 1.934 57.207 55.300 -0.046 0.000 1.107 57 M CB -0.718 31.861 32.600 -0.035 0.000 1.356 57 M HN 0.423 nan 8.290 nan 0.000 0.406 58 E N -1.085 119.109 120.200 -0.010 0.000 2.097 58 E HA -0.246 4.103 4.350 -0.000 0.000 0.196 58 E C 1.713 178.317 176.600 0.007 0.000 1.000 58 E CA 2.210 58.610 56.400 0.000 0.000 0.804 58 E CB -0.159 29.542 29.700 0.001 0.000 0.740 58 E HN 0.770 nan 8.360 nan 0.000 0.454 59 T N -1.328 113.231 114.554 0.009 0.000 2.857 59 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 59 T C 1.927 176.641 174.700 0.024 0.000 1.048 59 T CA 0.962 63.074 62.100 0.020 0.000 1.139 59 T CB -0.245 68.644 68.868 0.034 0.000 0.874 59 T HN 0.131 nan 8.240 nan 0.000 0.455 60 L N 0.628 121.863 121.223 0.020 0.000 2.249 60 L HA 0.242 4.582 4.340 -0.000 0.000 0.207 60 L C 1.021 177.910 176.870 0.031 0.000 1.090 60 L CA 0.306 55.164 54.840 0.030 0.000 0.802 60 L CB -0.369 41.702 42.059 0.021 0.000 0.947 60 L HN 0.210 nan 8.230 nan 0.000 0.453 61 D N 0.811 121.225 120.400 0.024 0.000 2.359 61 D HA -0.004 4.636 4.640 -0.000 0.000 0.250 61 D C 0.460 176.774 176.300 0.025 0.000 1.264 61 D CA 0.218 54.236 54.000 0.029 0.000 0.911 61 D CB 0.348 41.163 40.800 0.024 0.000 1.056 61 D HN 0.053 nan 8.370 nan 0.000 0.499 62 N N 2.659 121.375 118.700 0.027 0.000 2.205 62 N HA 0.007 4.747 4.740 -0.000 0.000 0.201 62 N C -0.073 175.451 175.510 0.022 0.000 1.128 62 N CA 0.068 53.131 53.050 0.022 0.000 0.867 62 N CB 0.690 39.188 38.487 0.019 0.000 0.996 62 N HN 0.495 nan 8.380 nan 0.000 0.503 63 D N -1.223 119.193 120.400 0.027 0.000 2.500 63 D HA 0.155 4.794 4.640 -0.000 0.000 0.217 63 D C 1.003 177.318 176.300 0.025 0.000 1.159 63 D CA -0.254 53.761 54.000 0.026 0.000 0.828 63 D CB -0.240 40.578 40.800 0.031 0.000 1.039 63 D HN 0.017 nan 8.370 nan 0.000 0.512 64 G N 2.185 111.000 108.800 0.025 0.000 2.323 64 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.292 64 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.292 64 G C 0.285 175.200 174.900 0.023 0.000 1.040 64 G CA 0.543 45.656 45.100 0.022 0.000 0.942 64 G HN 0.507 nan 8.290 nan 0.000 0.506 65 D N -1.005 119.414 120.400 0.030 0.000 2.340 65 D HA 0.339 4.978 4.640 -0.000 0.000 0.220 65 D C 1.875 178.192 176.300 0.028 0.000 1.039 65 D CA 0.519 54.538 54.000 0.031 0.000 0.866 65 D CB -0.473 40.351 40.800 0.040 0.000 0.913 65 D HN 1.512 nan 8.370 nan 0.000 0.523 66 G N -0.217 108.598 108.800 0.025 0.000 2.155 66 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.257 66 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.257 66 G C -0.067 174.846 174.900 0.022 0.000 0.983 66 G CA 0.405 45.516 45.100 0.019 0.000 0.676 66 G HN 0.487 nan 8.290 nan 0.000 0.528 67 E N -1.480 118.743 120.200 0.037 0.000 2.378 67 E HA 0.547 4.897 4.350 -0.000 0.000 0.265 67 E C -0.624 176.021 176.600 0.075 0.000 0.932 67 E CA -0.701 55.729 56.400 0.049 0.000 0.795 67 E CB 2.116 31.852 29.700 0.060 0.000 1.296 67 E HN 0.310 nan 8.360 nan 0.000 0.438 68 C N 2.730 122.093 119.300 0.104 0.000 2.251 68 C HA 0.327 4.787 4.460 -0.000 0.000 0.323 68 C C -0.185 174.973 174.990 0.281 0.000 1.241 68 C CA -0.530 58.583 59.018 0.158 0.000 1.601 68 C CB -1.400 26.430 27.740 0.149 0.000 2.251 68 C HN 0.745 nan 8.230 nan 0.000 0.488 69 D N 3.120 123.658 120.400 0.230 0.000 2.478 69 D HA 0.118 4.758 4.640 -0.000 0.000 0.274 69 D C 0.756 177.103 176.300 0.078 0.000 1.234 69 D CA -0.660 53.504 54.000 0.273 0.000 1.069 69 D CB 0.073 40.991 40.800 0.197 0.000 1.113 69 D HN 0.394 nan 8.370 nan 0.000 0.571 70 F N -0.172 119.588 119.950 -0.317 0.000 2.163 70 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 70 F C 2.314 178.009 175.800 -0.175 0.000 1.094 70 F CA 1.281 58.861 58.000 -0.700 0.000 1.290 70 F CB -0.206 38.376 39.000 -0.697 0.000 1.017 70 F HN 0.138 nan 8.300 nan 0.000 0.483 71 Q N 0.745 120.514 119.800 -0.051 0.000 2.062 71 Q HA -0.285 4.055 4.340 -0.000 0.000 0.209 71 Q C 2.125 178.066 176.000 -0.099 0.000 0.996 71 Q CA 2.592 58.359 55.803 -0.060 0.000 0.859 71 Q CB -0.617 28.136 28.738 0.026 0.000 0.920 71 Q HN 0.599 nan 8.270 nan 0.000 0.415 72 E N -0.365 119.822 120.200 -0.022 0.000 2.106 72 E HA -0.150 4.199 4.350 -0.000 0.000 0.192 72 E C 1.763 178.391 176.600 0.046 0.000 0.984 72 E CA 0.660 57.072 56.400 0.021 0.000 0.806 72 E CB -0.279 29.461 29.700 0.066 0.000 0.750 72 E HN 0.214 nan 8.360 nan 0.000 0.458 73 F N 1.354 121.225 119.950 -0.132 0.000 2.154 73 F HA -0.244 4.283 4.527 -0.000 0.000 0.301 73 F C 2.048 177.737 175.800 -0.185 0.000 1.087 73 F CA 1.280 59.215 58.000 -0.110 0.000 1.274 73 F CB -0.027 38.867 39.000 -0.176 0.000 1.009 73 F HN -0.019 nan 8.300 nan 0.000 0.485 74 M N 0.268 119.579 119.600 -0.481 0.000 2.159 74 M HA -0.106 4.373 4.480 -0.000 0.000 0.263 74 M C 2.543 178.657 176.300 -0.310 0.000 1.063 74 M CA 1.506 56.501 55.300 -0.508 0.000 1.110 74 M CB -1.984 30.355 32.600 -0.435 0.000 1.374 74 M HN 0.289 nan 8.290 nan 0.000 0.411 75 A N -0.387 122.325 122.820 -0.181 0.000 1.908 75 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 75 A C 2.123 179.658 177.584 -0.081 0.000 1.181 75 A CA 1.634 53.612 52.037 -0.099 0.000 0.627 75 A CB -1.147 17.832 19.000 -0.035 0.000 0.818 75 A HN 0.440 nan 8.150 nan 0.000 0.445 76 F N 0.650 120.466 119.950 -0.223 0.000 2.134 76 F HA -0.131 4.396 4.527 -0.001 0.000 0.299 76 F C 2.233 177.866 175.800 -0.277 0.000 1.097 76 F CA 1.774 59.649 58.000 -0.208 0.000 1.264 76 F CB -0.342 38.562 39.000 -0.159 0.000 1.001 76 F HN 0.026 nan 8.300 nan 0.000 0.479 77 V N 0.442 120.044 119.914 -0.520 0.000 2.358 77 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 77 V C 2.767 178.653 176.094 -0.348 0.000 1.047 77 V CA 1.644 63.627 62.300 -0.528 0.000 1.035 77 V CB -1.571 29.920 31.823 -0.553 0.000 0.658 77 V HN 0.462 nan 8.190 nan 0.000 0.452 78 A N -0.636 122.022 122.820 -0.271 0.000 1.892 78 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 78 A C 2.300 179.770 177.584 -0.191 0.000 1.188 78 A CA 2.524 54.447 52.037 -0.190 0.000 0.631 78 A CB -0.530 18.383 19.000 -0.144 0.000 0.822 78 A HN 0.477 nan 8.150 nan 0.000 0.447 79 M N -0.511 118.956 119.600 -0.222 0.000 2.086 79 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 79 M C 2.082 178.235 176.300 -0.244 0.000 1.067 79 M CA 1.897 57.080 55.300 -0.196 0.000 1.116 79 M CB -0.237 32.261 32.600 -0.170 0.000 1.348 79 M HN 0.284 nan 8.290 nan 0.000 0.407 80 V N -0.143 119.536 119.914 -0.393 0.000 2.358 80 V HA -0.242 3.877 4.120 -0.000 0.000 0.246 80 V C 2.238 178.202 176.094 -0.217 0.000 1.047 80 V CA 2.225 64.317 62.300 -0.345 0.000 1.035 80 V CB -1.284 30.260 31.823 -0.465 0.000 0.658 80 V HN 0.532 nan 8.190 nan 0.000 0.452 81 T N -0.326 114.119 114.554 -0.182 0.000 2.746 81 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 81 T C 1.987 176.649 174.700 -0.064 0.000 1.039 81 T CA 2.061 64.106 62.100 -0.090 0.000 1.142 81 T CB -0.458 68.367 68.868 -0.071 0.000 0.866 81 T HN 0.539 nan 8.240 nan 0.000 0.444 82 T N 2.160 116.661 114.554 -0.088 0.000 2.684 82 T HA -0.104 4.245 4.350 -0.000 0.000 0.267 82 T C 2.407 177.096 174.700 -0.019 0.000 1.036 82 T CA 1.292 63.362 62.100 -0.049 0.000 1.148 82 T CB -0.631 68.193 68.868 -0.073 0.000 0.863 82 T HN 0.455 nan 8.240 nan 0.000 0.436 83 A N 0.603 123.370 122.820 -0.088 0.000 1.908 83 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 83 A C 2.734 180.223 177.584 -0.159 0.000 1.181 83 A CA 1.680 53.648 52.037 -0.114 0.000 0.627 83 A CB -1.361 17.544 19.000 -0.157 0.000 0.818 83 A HN 0.649 nan 8.150 nan 0.000 0.445 84 C N -1.606 117.561 119.300 -0.222 0.000 2.432 84 C HA -0.123 4.336 4.460 -0.000 0.000 0.277 84 C C 2.629 177.505 174.990 -0.190 0.000 1.249 84 C CA 1.076 59.877 59.018 -0.363 0.000 1.725 84 C CB -1.554 25.935 27.740 -0.420 0.000 2.028 84 C HN 0.759 nan 8.230 nan 0.000 0.477 85 H N 0.915 119.943 119.070 -0.071 0.000 2.319 85 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 85 H C 2.051 177.364 175.328 -0.024 0.000 1.097 85 H CA 1.779 57.844 56.048 0.028 0.000 1.285 85 H CB -0.085 29.683 29.762 0.011 0.000 1.368 85 H HN 0.454 nan 8.280 nan 0.000 0.495 86 E N 0.131 120.312 120.200 -0.033 0.000 2.150 86 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 86 E C 2.128 178.616 176.600 -0.187 0.000 0.985 86 E CA 0.447 56.794 56.400 -0.088 0.000 0.814 86 E CB -0.579 29.118 29.700 -0.006 0.000 0.752 86 E HN 0.461 nan 8.360 nan 0.000 0.466 87 F N 0.735 120.440 119.950 -0.410 0.000 2.146 87 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 87 F C 1.813 177.263 175.800 -0.583 0.000 1.096 87 F CA 1.069 58.719 58.000 -0.583 0.000 1.275 87 F CB -0.307 38.278 39.000 -0.692 0.000 1.008 87 F HN -0.132 nan 8.300 nan 0.000 0.480 88 F N 0.748 120.384 119.950 -0.524 0.000 2.407 88 F HA -0.010 4.517 4.527 -0.001 0.000 0.299 88 F C 2.271 177.810 175.800 -0.436 0.000 1.097 88 F CA 0.708 58.379 58.000 -0.549 0.000 1.422 88 F CB -1.040 37.763 39.000 -0.328 0.000 1.067 88 F HN -0.049 nan 8.300 nan 0.000 0.539 89 E N -0.020 120.024 120.200 -0.259 0.000 2.409 89 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 89 E C 0.713 177.263 176.600 -0.083 0.000 1.024 89 E CA 0.555 56.828 56.400 -0.211 0.000 0.861 89 E CB -0.550 28.999 29.700 -0.252 0.000 0.788 89 E HN 0.548 nan 8.360 nan 0.000 0.521 90 H N 0.000 118.977 119.070 -0.155 0.000 2.539 90 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 90 H CA 0.000 55.962 56.048 -0.144 0.000 1.023 90 H CB 0.000 29.703 29.762 -0.098 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496