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_A 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 0.000 176.312 176.300 0.020 0.000 1.140 0 M CA 0.000 55.312 55.300 0.020 0.000 0.988 0 M CB 0.000 32.614 32.600 0.024 0.000 1.302 1 S N 1.113 116.825 115.700 0.021 0.000 2.608 1 S HA 0.298 4.768 4.470 0.001 0.000 0.261 1 S C 0.859 175.474 174.600 0.025 0.000 1.314 1 S CA -0.010 58.202 58.200 0.020 0.000 0.992 1 S CB 1.065 64.276 63.200 0.019 0.000 0.935 1 S HN 0.633 nan 8.310 nan 0.000 0.564 2 E N 0.150 120.364 120.200 0.024 0.000 2.110 2 E HA -0.104 4.246 4.350 0.001 0.000 0.193 2 E C 1.802 178.423 176.600 0.036 0.000 0.988 2 E CA 0.800 57.218 56.400 0.029 0.000 0.804 2 E CB -0.671 29.044 29.700 0.024 0.000 0.745 2 E HN 0.651 nan 8.360 nan 0.000 0.458 3 L N 1.699 122.941 121.223 0.032 0.000 2.017 3 L HA -0.176 4.164 4.340 0.001 0.000 0.208 3 L C 1.947 178.843 176.870 0.043 0.000 1.073 3 L CA 1.874 56.736 54.840 0.036 0.000 0.745 3 L CB -0.400 41.676 42.059 0.029 0.000 0.894 3 L HN 0.026 nan 8.230 nan 0.000 0.432 4 E N -0.550 119.673 120.200 0.039 0.000 2.077 4 E HA -0.240 4.110 4.350 0.001 0.000 0.193 4 E C 2.118 178.749 176.600 0.052 0.000 0.989 4 E CA 1.481 57.907 56.400 0.043 0.000 0.800 4 E CB -0.117 29.604 29.700 0.034 0.000 0.746 4 E HN 0.510 nan 8.360 nan 0.000 0.452 5 K N 0.475 120.904 120.400 0.049 0.000 2.097 5 K HA -0.104 4.216 4.320 0.001 0.000 0.206 5 K C 2.201 178.843 176.600 0.072 0.000 1.049 5 K CA 1.040 57.361 56.287 0.056 0.000 0.933 5 K CB -0.118 32.410 32.500 0.047 0.000 0.717 5 K HN 0.053 nan 8.250 nan 0.000 0.442 6 A N 1.480 124.342 122.820 0.071 0.000 1.902 6 A HA -0.148 4.172 4.320 0.001 0.000 0.217 6 A C 2.155 179.803 177.584 0.106 0.000 1.181 6 A CA 1.415 53.503 52.037 0.085 0.000 0.623 6 A CB -0.447 18.598 19.000 0.074 0.000 0.818 6 A HN 0.171 nan 8.150 nan 0.000 0.443 7 M N -0.638 119.021 119.600 0.098 0.000 2.117 7 M HA -0.132 4.348 4.480 0.001 0.000 0.262 7 M C 2.060 178.452 176.300 0.153 0.000 1.065 7 M CA 1.428 56.802 55.300 0.123 0.000 1.114 7 M CB -0.501 32.159 32.600 0.100 0.000 1.361 7 M HN 0.238 nan 8.290 nan 0.000 0.408 8 V N 0.458 120.444 119.914 0.120 0.000 2.407 8 V HA -0.226 3.894 4.120 0.001 0.000 0.248 8 V C 2.640 178.827 176.094 0.155 0.000 1.055 8 V CA 1.885 64.258 62.300 0.121 0.000 1.049 8 V CB -1.292 30.582 31.823 0.085 0.000 0.662 8 V HN 0.519 nan 8.190 nan 0.000 0.455 9 A N -0.169 122.741 122.820 0.149 0.000 1.972 9 A HA -0.109 4.211 4.320 0.001 0.000 0.219 9 A C 2.207 179.935 177.584 0.240 0.000 1.169 9 A CA 1.534 53.670 52.037 0.166 0.000 0.635 9 A CB -0.436 18.645 19.000 0.136 0.000 0.810 9 A HN 0.518 nan 8.150 nan 0.000 0.446 10 L N -0.765 120.624 121.223 0.277 0.000 2.027 10 L HA -0.157 4.183 4.340 0.001 0.000 0.206 10 L C 2.469 179.684 176.870 0.575 0.000 1.074 10 L CA 1.215 56.306 54.840 0.419 0.000 0.745 10 L CB -0.590 41.683 42.059 0.356 0.000 0.898 10 L HN 0.354 nan 8.230 nan 0.000 0.433 11 I N 0.046 120.895 120.570 0.466 0.000 2.127 11 I HA -0.318 3.853 4.170 0.001 0.000 0.241 11 I C 2.166 178.523 176.117 0.400 0.000 1.075 11 I CA 1.385 62.917 61.300 0.387 0.000 1.334 11 I CB -0.409 37.689 38.000 0.164 0.000 1.040 11 I HN 0.258 nan 8.210 nan 0.000 0.405 12 D N 0.166 120.742 120.400 0.294 0.000 2.117 12 D HA -0.162 4.479 4.640 0.001 0.000 0.197 12 D C 2.214 178.659 176.300 0.242 0.000 0.987 12 D CA 1.055 55.199 54.000 0.239 0.000 0.829 12 D CB -0.380 40.516 40.800 0.160 0.000 0.961 12 D HN 0.181 nan 8.370 nan 0.000 0.460 13 V N 0.230 120.308 119.914 0.273 0.000 2.453 13 V HA -0.185 3.936 4.120 0.001 0.000 0.247 13 V C 2.016 178.235 176.094 0.209 0.000 1.048 13 V CA 1.170 63.634 62.300 0.273 0.000 1.049 13 V CB -0.444 31.566 31.823 0.312 0.000 0.672 13 V HN 0.089 nan 8.190 nan 0.000 0.457 14 F N 0.705 120.645 119.950 -0.017 0.000 2.126 14 F HA -0.218 4.310 4.527 0.001 0.000 0.299 14 F C 2.420 178.096 175.800 -0.207 0.000 1.096 14 F CA 2.418 60.195 58.000 -0.372 0.000 1.255 14 F CB -0.445 38.352 39.000 -0.338 0.000 0.997 14 F HN 0.358 nan 8.300 nan 0.000 0.479 15 H N -0.292 118.784 119.070 0.010 0.000 2.436 15 H HA -0.096 4.460 4.556 0.000 0.000 0.294 15 H C 2.216 177.450 175.328 -0.157 0.000 1.048 15 H CA 1.317 57.301 56.048 -0.107 0.000 1.353 15 H CB -0.559 29.230 29.762 0.045 0.000 1.414 15 H HN 0.482 nan 8.280 nan 0.000 0.536 16 Q N 0.468 120.269 119.800 0.001 0.000 2.133 16 Q HA -0.224 4.117 4.340 0.001 0.000 0.208 16 Q C 1.328 177.081 176.000 -0.411 0.000 0.991 16 Q CA 1.883 57.584 55.803 -0.169 0.000 0.867 16 Q CB -0.031 28.633 28.738 -0.124 0.000 0.911 16 Q HN 0.450 nan 8.270 nan 0.000 0.417 17 Y N -0.288 119.894 120.300 -0.197 0.000 2.347 17 Y HA -0.016 4.535 4.550 0.000 0.000 0.294 17 Y C 2.856 178.568 175.900 -0.314 0.000 1.117 17 Y CA 0.996 58.955 58.100 -0.235 0.000 1.184 17 Y CB -0.046 38.270 38.460 -0.241 0.000 1.047 17 Y HN 0.308 nan 8.280 nan 0.000 0.546 18 S N -0.854 114.609 115.700 -0.395 0.000 2.402 18 S HA -0.070 4.400 4.470 0.001 0.000 0.229 18 S C 2.083 176.537 174.600 -0.243 0.000 1.021 18 S CA 1.022 58.944 58.200 -0.463 0.000 0.974 18 S CB -0.882 61.764 63.200 -0.922 0.000 0.800 18 S HN 0.377 nan 8.310 nan 0.000 0.484 19 G N 0.710 109.397 108.800 -0.189 0.000 3.026 19 G HA2 0.144 4.104 3.960 0.001 0.000 0.208 19 G HA3 0.144 4.104 3.960 0.001 0.000 0.208 19 G C 1.409 176.231 174.900 -0.130 0.000 1.169 19 G CA -0.375 44.641 45.100 -0.141 0.000 0.788 19 G HN 0.483 nan 8.290 nan 0.000 0.533 20 R N -0.114 120.305 120.500 -0.135 0.000 2.062 20 R HA 0.111 4.452 4.340 0.001 0.000 0.229 20 R C 0.355 176.606 176.300 -0.081 0.000 1.128 20 R CA 0.869 56.901 56.100 -0.112 0.000 0.960 20 R CB 0.118 30.354 30.300 -0.108 0.000 0.855 20 R HN 0.327 nan 8.270 nan 0.000 0.432 21 E N -1.084 119.072 120.200 -0.073 0.000 2.293 21 E HA 0.382 4.732 4.350 0.001 0.000 0.270 21 E C -0.343 176.225 176.600 -0.053 0.000 0.879 21 E CA -0.213 56.155 56.400 -0.054 0.000 0.756 21 E CB 2.252 31.928 29.700 -0.040 0.000 1.208 21 E HN 0.271 nan 8.360 nan 0.000 0.428 22 G N 3.057 111.833 108.800 -0.041 0.000 2.552 22 G HA2 -0.287 3.673 3.960 0.001 0.000 0.265 22 G HA3 -0.287 3.673 3.960 0.001 0.000 0.265 22 G C -0.276 174.601 174.900 -0.038 0.000 1.234 22 G CA 0.055 45.138 45.100 -0.030 0.000 0.944 22 G HN 0.667 nan 8.290 nan 0.000 0.568 23 D N 1.201 121.588 120.400 -0.021 0.000 2.472 23 D HA 0.151 4.791 4.640 0.001 0.000 0.248 23 D C 1.666 177.923 176.300 -0.071 0.000 1.174 23 D CA 0.353 54.343 54.000 -0.017 0.000 0.883 23 D CB 0.528 41.349 40.800 0.036 0.000 1.149 23 D HN 0.498 nan 8.370 nan 0.000 0.488 24 K N 2.824 123.117 120.400 -0.178 0.000 2.432 24 K HA -0.070 4.250 4.320 0.001 0.000 0.196 24 K C 0.767 177.191 176.600 -0.293 0.000 1.038 24 K CA 0.537 56.657 56.287 -0.278 0.000 0.986 24 K CB 0.270 32.546 32.500 -0.373 0.000 0.782 24 K HN 0.530 nan 8.250 nan 0.000 0.485 25 H N 0.481 119.622 119.070 0.119 0.000 2.586 25 H HA 0.253 4.810 4.556 0.001 0.000 0.273 25 H C -0.215 175.277 175.328 0.273 0.000 0.997 25 H CA 0.171 56.362 56.048 0.239 0.000 1.177 25 H CB 0.509 30.410 29.762 0.232 0.000 1.471 25 H HN 0.023 nan 8.280 nan 0.000 0.538 26 K N 0.869 121.378 120.400 0.182 0.000 2.477 26 K HA 0.435 4.755 4.320 0.001 0.000 0.255 26 K C -0.728 175.858 176.600 -0.024 0.000 0.952 26 K CA -0.780 55.617 56.287 0.183 0.000 0.826 26 K CB 2.865 35.459 32.500 0.157 0.000 1.331 26 K HN -0.097 nan 8.250 nan 0.000 0.437 27 L N 3.607 124.819 121.223 -0.018 0.000 2.278 27 L HA 0.242 4.583 4.340 0.001 0.000 0.287 27 L C 0.361 177.219 176.870 -0.020 0.000 1.072 27 L CA -0.413 54.378 54.840 -0.082 0.000 0.819 27 L CB 0.228 42.243 42.059 -0.073 0.000 1.176 27 L HN 0.552 nan 8.230 nan 0.000 0.435 28 K N 2.660 123.042 120.400 -0.030 0.000 2.102 28 K HA 0.307 4.627 4.320 0.001 0.000 0.244 28 K C 0.542 177.126 176.600 -0.026 0.000 1.021 28 K CA -0.813 55.464 56.287 -0.017 0.000 0.913 28 K CB 1.105 33.596 32.500 -0.015 0.000 1.062 28 K HN 0.264 nan 8.250 nan 0.000 0.485 29 K N 0.398 120.784 120.400 -0.023 0.000 2.077 29 K HA -0.261 4.060 4.320 0.001 0.000 0.213 29 K C 2.298 178.880 176.600 -0.030 0.000 1.051 29 K CA 2.576 58.844 56.287 -0.031 0.000 0.929 29 K CB -0.388 32.097 32.500 -0.024 0.000 0.715 29 K HN 0.790 nan 8.250 nan 0.000 0.451 30 S N 0.867 116.555 115.700 -0.019 0.000 2.368 30 S HA -0.161 4.309 4.470 0.001 0.000 0.224 30 S C 1.816 176.416 174.600 0.000 0.000 1.029 30 S CA 1.136 59.330 58.200 -0.010 0.000 0.988 30 S CB -0.268 62.928 63.200 -0.006 0.000 0.838 30 S HN 0.322 nan 8.310 nan 0.000 0.462 31 E N 0.989 121.188 120.200 -0.001 0.000 2.110 31 E HA -0.061 4.289 4.350 0.001 0.000 0.193 31 E C 2.045 178.628 176.600 -0.029 0.000 0.988 31 E CA 1.090 57.508 56.400 0.030 0.000 0.804 31 E CB -0.334 29.362 29.700 -0.007 0.000 0.745 31 E HN 0.414 nan 8.360 nan 0.000 0.458 32 L N 1.811 122.995 121.223 -0.065 0.000 2.056 32 L HA -0.166 4.174 4.340 0.001 0.000 0.207 32 L C 2.226 179.031 176.870 -0.109 0.000 1.078 32 L CA 1.827 56.605 54.840 -0.102 0.000 0.749 32 L CB -0.271 41.726 42.059 -0.103 0.000 0.901 32 L HN -0.088 nan 8.230 nan 0.000 0.433 33 K N -0.499 119.857 120.400 -0.072 0.000 2.057 33 K HA -0.203 4.117 4.320 0.001 0.000 0.207 33 K C 1.895 178.457 176.600 -0.064 0.000 1.049 33 K CA 1.836 58.089 56.287 -0.056 0.000 0.931 33 K CB -0.095 32.386 32.500 -0.032 0.000 0.714 33 K HN 0.496 nan 8.250 nan 0.000 0.440 34 E N 0.783 120.950 120.200 -0.054 0.000 2.107 34 E HA -0.155 4.195 4.350 0.001 0.000 0.191 34 E C 2.066 178.517 176.600 -0.248 0.000 0.982 34 E CA 0.832 57.220 56.400 -0.020 0.000 0.809 34 E CB -0.056 29.745 29.700 0.167 0.000 0.756 34 E HN 0.297 nan 8.360 nan 0.000 0.459 35 L N 0.995 121.862 121.223 -0.594 0.000 1.994 35 L HA -0.184 4.156 4.340 0.001 0.000 0.208 35 L C 2.239 178.907 176.870 -0.335 0.000 1.071 35 L CA 1.306 55.553 54.840 -0.989 0.000 0.745 35 L CB -0.105 41.490 42.059 -0.774 0.000 0.892 35 L HN 0.126 nan 8.230 nan 0.000 0.431 36 I N 0.150 120.640 120.570 -0.134 0.000 2.163 36 I HA -0.353 3.817 4.170 0.001 0.000 0.243 36 I C 2.083 178.180 176.117 -0.034 0.000 1.085 36 I CA 2.057 63.361 61.300 0.007 0.000 1.347 36 I CB -0.506 37.526 38.000 0.054 0.000 1.044 36 I HN 0.422 nan 8.210 nan 0.000 0.408 37 N N 0.399 119.064 118.700 -0.057 0.000 2.244 37 N HA -0.122 4.619 4.740 0.001 0.000 0.183 37 N C 1.472 176.950 175.510 -0.054 0.000 1.016 37 N CA 0.859 53.882 53.050 -0.045 0.000 0.866 37 N CB 0.034 38.504 38.487 -0.029 0.000 0.980 37 N HN 0.393 nan 8.380 nan 0.000 0.430 38 N N 0.131 118.800 118.700 -0.052 0.000 2.415 38 N HA -0.001 4.739 4.740 0.001 0.000 0.174 38 N C 0.617 176.116 175.510 -0.018 0.000 1.048 38 N CA 0.754 53.798 53.050 -0.010 0.000 0.895 38 N CB 0.430 38.973 38.487 0.092 0.000 1.036 38 N HN 0.237 nan 8.380 nan 0.000 0.449 39 E N 0.118 120.284 120.200 -0.056 0.000 2.514 39 E HA 0.234 4.584 4.350 0.001 0.000 0.215 39 E C 0.788 177.345 176.600 -0.071 0.000 0.946 39 E CA 0.081 56.462 56.400 -0.031 0.000 1.038 39 E CB 0.917 30.615 29.700 -0.004 0.000 1.069 39 E HN 0.222 nan 8.360 nan 0.000 0.503 40 L N 1.641 122.818 121.223 -0.076 0.000 3.202 40 L HA 0.157 4.497 4.340 0.001 0.000 0.278 40 L C 1.497 178.303 176.870 -0.106 0.000 1.268 40 L CA 0.040 54.826 54.840 -0.090 0.000 1.034 40 L CB 0.356 42.437 42.059 0.037 0.000 1.407 40 L HN -0.051 nan 8.230 nan 0.000 0.581 41 S N -2.211 113.366 115.700 -0.206 0.000 2.474 41 S HA -0.150 4.321 4.470 0.001 0.000 0.235 41 S C 1.303 175.688 174.600 -0.358 0.000 0.997 41 S CA 0.942 58.971 58.200 -0.285 0.000 0.949 41 S CB -0.371 62.601 63.200 -0.380 0.000 0.766 41 S HN 0.579 nan 8.310 nan 0.000 0.517 42 H N -1.061 117.959 119.070 -0.084 0.000 2.622 42 H HA 0.397 4.953 4.556 0.000 0.000 0.269 42 H C 0.644 176.140 175.328 0.280 0.000 0.977 42 H CA 0.204 56.265 56.048 0.021 0.000 1.179 42 H CB 0.191 29.929 29.762 -0.040 0.000 1.458 42 H HN 0.363 nan 8.280 nan 0.000 0.531 43 F N -0.057 119.915 119.950 0.037 0.000 2.622 43 F HA 0.351 4.878 4.527 0.000 0.000 0.288 43 F C 0.327 176.109 175.800 -0.031 0.000 1.120 43 F CA 0.062 58.051 58.000 -0.019 0.000 1.423 43 F CB 0.300 39.281 39.000 -0.033 0.000 1.127 43 F HN -0.067 nan 8.300 nan 0.000 0.588 44 L N 0.082 121.397 121.223 0.154 0.000 2.401 44 L HA 0.346 4.686 4.340 0.001 0.000 0.266 44 L C -0.179 176.717 176.870 0.044 0.000 0.991 44 L CA -0.934 53.961 54.840 0.092 0.000 0.818 44 L CB 2.598 44.727 42.059 0.118 0.000 1.321 44 L HN -0.165 nan 8.230 nan 0.000 0.413 45 E N 1.727 121.947 120.200 0.034 0.000 2.414 45 E HA 0.003 4.353 4.350 0.001 0.000 0.263 45 E C -0.340 176.266 176.600 0.010 0.000 1.000 45 E CA -0.021 56.387 56.400 0.015 0.000 0.914 45 E CB 0.836 30.544 29.700 0.013 0.000 0.948 45 E HN 0.410 nan 8.360 nan 0.000 0.444 46 E N 2.667 122.863 120.200 -0.007 0.000 2.452 46 E HA -0.048 4.302 4.350 0.001 0.000 0.261 46 E C -0.614 175.984 176.600 -0.003 0.000 0.987 46 E CA -0.031 56.362 56.400 -0.011 0.000 0.926 46 E CB 0.503 30.191 29.700 -0.020 0.000 0.934 46 E HN 0.355 nan 8.360 nan 0.000 0.452 47 I N 5.105 125.672 120.570 -0.004 0.000 2.342 47 I HA 0.088 4.259 4.170 0.001 0.000 0.291 47 I C 0.840 176.952 176.117 -0.008 0.000 1.010 47 I CA 0.110 61.407 61.300 -0.005 0.000 1.308 47 I CB 0.959 38.953 38.000 -0.009 0.000 1.400 47 I HN 0.582 nan 8.210 nan 0.000 0.488 48 K N 4.186 124.582 120.400 -0.006 0.000 2.481 48 K HA 0.274 4.594 4.320 0.001 0.000 0.210 48 K C -0.296 176.300 176.600 -0.006 0.000 1.161 48 K CA -0.002 56.281 56.287 -0.006 0.000 1.023 48 K CB 0.887 33.384 32.500 -0.005 0.000 0.971 48 K HN 0.538 nan 8.250 nan 0.000 0.577 49 E N 0.482 120.678 120.200 -0.006 0.000 2.266 49 E HA 0.095 4.445 4.350 0.001 0.000 0.268 49 E C -0.175 176.420 176.600 -0.008 0.000 0.879 49 E CA -0.419 55.977 56.400 -0.006 0.000 0.762 49 E CB 1.950 31.647 29.700 -0.005 0.000 1.199 49 E HN -0.144 nan 8.360 nan 0.000 0.422 50 Q N 1.347 121.142 119.800 -0.008 0.000 2.181 50 Q HA -0.212 4.129 4.340 0.001 0.000 0.205 50 Q C 0.956 176.949 176.000 -0.011 0.000 0.980 50 Q CA 1.838 57.635 55.803 -0.010 0.000 0.862 50 Q CB 0.100 28.833 28.738 -0.008 0.000 0.905 50 Q HN 0.477 nan 8.270 nan 0.000 0.429 51 E N -1.371 118.824 120.200 -0.009 0.000 2.152 51 E HA -0.072 4.278 4.350 0.001 0.000 0.192 51 E C 1.865 178.459 176.600 -0.010 0.000 0.983 51 E CA 0.971 57.366 56.400 -0.008 0.000 0.818 51 E CB -0.047 29.649 29.700 -0.006 0.000 0.758 51 E HN 0.176 nan 8.360 nan 0.000 0.467 52 V N -0.008 119.900 119.914 -0.010 0.000 2.283 52 V HA -0.216 3.904 4.120 0.001 0.000 0.243 52 V C 2.210 178.292 176.094 -0.020 0.000 1.039 52 V CA 1.260 63.553 62.300 -0.011 0.000 1.016 52 V CB -0.531 31.288 31.823 -0.007 0.000 0.650 52 V HN 0.121 nan 8.190 nan 0.000 0.449 53 V N 0.683 120.583 119.914 -0.023 0.000 2.250 53 V HA -0.356 3.764 4.120 0.001 0.000 0.250 53 V C 2.326 178.398 176.094 -0.037 0.000 1.060 53 V CA 2.482 64.761 62.300 -0.035 0.000 1.030 53 V CB -0.901 30.904 31.823 -0.028 0.000 0.643 53 V HN 0.559 nan 8.190 nan 0.000 0.445 54 D N -0.238 120.147 120.400 -0.026 0.000 2.104 54 D HA -0.147 4.493 4.640 0.001 0.000 0.194 54 D C 2.256 178.541 176.300 -0.025 0.000 0.994 54 D CA 1.167 55.153 54.000 -0.023 0.000 0.830 54 D CB -0.307 40.484 40.800 -0.015 0.000 0.959 54 D HN 0.373 nan 8.370 nan 0.000 0.452 55 K N 0.569 120.956 120.400 -0.022 0.000 2.097 55 K HA -0.030 4.290 4.320 0.001 0.000 0.205 55 K C 2.284 178.866 176.600 -0.030 0.000 1.050 55 K CA 0.270 56.545 56.287 -0.019 0.000 0.938 55 K CB -0.393 32.100 32.500 -0.011 0.000 0.718 55 K HN 0.106 nan 8.250 nan 0.000 0.442 56 V N 1.632 121.518 119.914 -0.046 0.000 2.295 56 V HA -0.269 3.852 4.120 0.001 0.000 0.246 56 V C 2.463 178.495 176.094 -0.103 0.000 1.049 56 V CA 1.823 64.073 62.300 -0.082 0.000 1.024 56 V CB -0.442 31.308 31.823 -0.123 0.000 0.648 56 V HN 0.253 nan 8.190 nan 0.000 0.447 57 M N 0.420 119.969 119.600 -0.085 0.000 2.117 57 M HA -0.185 4.296 4.480 0.001 0.000 0.262 57 M C 1.980 178.254 176.300 -0.043 0.000 1.065 57 M CA 1.808 57.066 55.300 -0.069 0.000 1.114 57 M CB -0.660 31.911 32.600 -0.048 0.000 1.361 57 M HN 0.408 nan 8.290 nan 0.000 0.408 58 E N -1.268 118.913 120.200 -0.032 0.000 2.110 58 E HA -0.175 4.176 4.350 0.001 0.000 0.193 58 E C 1.816 178.407 176.600 -0.015 0.000 0.988 58 E CA 1.840 58.230 56.400 -0.018 0.000 0.804 58 E CB -0.291 29.401 29.700 -0.013 0.000 0.745 58 E HN 0.559 nan 8.360 nan 0.000 0.458 59 T N 1.396 115.939 114.554 -0.020 0.000 2.737 59 T HA -0.061 4.289 4.350 0.001 0.000 0.265 59 T C 1.942 176.637 174.700 -0.009 0.000 1.038 59 T CA 0.745 62.839 62.100 -0.009 0.000 1.144 59 T CB -0.100 68.767 68.868 -0.002 0.000 0.866 59 T HN 0.085 nan 8.240 nan 0.000 0.434 60 L N 0.754 121.957 121.223 -0.032 0.000 2.156 60 L HA 0.056 4.396 4.340 0.001 0.000 0.208 60 L C 1.171 178.039 176.870 -0.003 0.000 1.095 60 L CA 0.660 55.484 54.840 -0.026 0.000 0.770 60 L CB -0.444 41.562 42.059 -0.088 0.000 0.914 60 L HN 0.186 nan 8.230 nan 0.000 0.439 61 D N 0.538 120.934 120.400 -0.006 0.000 2.470 61 D HA -0.007 4.633 4.640 0.001 0.000 0.226 61 D C 0.958 177.264 176.300 0.010 0.000 1.196 61 D CA 0.080 54.085 54.000 0.008 0.000 0.979 61 D CB 0.206 41.009 40.800 0.005 0.000 1.059 61 D HN 0.002 nan 8.370 nan 0.000 0.515 62 N N 1.991 120.699 118.700 0.014 0.000 2.171 62 N HA -0.136 4.604 4.740 0.001 0.000 0.184 62 N C 1.042 176.560 175.510 0.013 0.000 1.021 62 N CA 0.900 53.957 53.050 0.011 0.000 0.854 62 N CB 0.038 38.531 38.487 0.010 0.000 0.994 62 N HN 0.583 nan 8.380 nan 0.000 0.426 63 D N -0.362 120.049 120.400 0.019 0.000 2.349 63 D HA 0.033 4.673 4.640 0.001 0.000 0.224 63 D C 1.021 177.332 176.300 0.019 0.000 1.029 63 D CA 0.616 54.628 54.000 0.020 0.000 0.879 63 D CB -0.484 40.331 40.800 0.025 0.000 0.906 63 D HN 0.218 nan 8.370 nan 0.000 0.528 64 G N 2.016 110.826 108.800 0.017 0.000 2.160 64 G HA2 -0.305 3.655 3.960 0.001 0.000 0.251 64 G HA3 -0.305 3.655 3.960 0.001 0.000 0.251 64 G C 0.409 175.319 174.900 0.017 0.000 1.008 64 G CA 0.523 45.631 45.100 0.014 0.000 0.724 64 G HN 0.563 nan 8.290 nan 0.000 0.514 65 D N -0.522 119.892 120.400 0.023 0.000 2.328 65 D HA 0.354 4.994 4.640 0.001 0.000 0.221 65 D C 1.810 178.124 176.300 0.023 0.000 1.072 65 D CA 0.440 54.455 54.000 0.026 0.000 0.850 65 D CB -0.578 40.243 40.800 0.035 0.000 0.922 65 D HN 1.514 nan 8.370 nan 0.000 0.516 66 G N -0.258 108.552 108.800 0.017 0.000 2.184 66 G HA2 -0.285 3.675 3.960 0.001 0.000 0.264 66 G HA3 -0.285 3.675 3.960 0.001 0.000 0.264 66 G C 0.056 174.964 174.900 0.013 0.000 0.975 66 G CA 0.479 45.585 45.100 0.011 0.000 0.642 66 G HN 0.503 nan 8.290 nan 0.000 0.536 67 E N -1.431 118.785 120.200 0.027 0.000 2.410 67 E HA 0.551 4.901 4.350 0.001 0.000 0.269 67 E C -0.782 175.854 176.600 0.060 0.000 0.937 67 E CA -0.628 55.795 56.400 0.038 0.000 0.793 67 E CB 2.129 31.860 29.700 0.050 0.000 1.314 67 E HN 0.293 nan 8.360 nan 0.000 0.447 68 C N 2.638 121.990 119.300 0.087 0.000 2.271 68 C HA 0.346 4.806 4.460 0.001 0.000 0.323 68 C C -0.444 174.705 174.990 0.263 0.000 1.245 68 C CA -0.520 58.581 59.018 0.138 0.000 1.548 68 C CB -1.184 26.632 27.740 0.126 0.000 2.214 68 C HN 0.714 nan 8.230 nan 0.000 0.477 69 D N 3.106 123.637 120.400 0.218 0.000 2.466 69 D HA 0.143 4.783 4.640 0.001 0.000 0.262 69 D C 0.793 177.146 176.300 0.088 0.000 1.177 69 D CA -0.866 53.291 54.000 0.263 0.000 1.035 69 D CB 0.133 41.039 40.800 0.177 0.000 1.105 69 D HN 0.380 nan 8.370 nan 0.000 0.551 70 F N -0.202 119.552 119.950 -0.326 0.000 2.102 70 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 70 F C 2.468 178.132 175.800 -0.227 0.000 1.105 70 F CA 2.161 59.710 58.000 -0.752 0.000 1.239 70 F CB -0.294 38.299 39.000 -0.679 0.000 0.991 70 F HN 0.526 nan 8.300 nan 0.000 0.474 71 Q N 0.227 119.947 119.800 -0.132 0.000 2.096 71 Q HA -0.258 4.082 4.340 0.001 0.000 0.204 71 Q C 1.983 177.899 176.000 -0.139 0.000 0.982 71 Q CA 2.194 57.907 55.803 -0.149 0.000 0.850 71 Q CB -0.286 28.442 28.738 -0.017 0.000 0.901 71 Q HN 0.594 nan 8.270 nan 0.000 0.422 72 E N -0.337 119.835 120.200 -0.046 0.000 2.150 72 E HA -0.169 4.182 4.350 0.001 0.000 0.193 72 E C 1.642 178.268 176.600 0.042 0.000 0.985 72 E CA 1.032 57.437 56.400 0.007 0.000 0.814 72 E CB -0.196 29.534 29.700 0.051 0.000 0.752 72 E HN 0.377 nan 8.360 nan 0.000 0.466 73 F N 1.161 121.029 119.950 -0.137 0.000 2.146 73 F HA -0.185 4.342 4.527 0.000 0.000 0.298 73 F C 2.042 177.752 175.800 -0.150 0.000 1.096 73 F CA 1.159 59.119 58.000 -0.066 0.000 1.275 73 F CB -0.015 38.940 39.000 -0.074 0.000 1.008 73 F HN -0.054 nan 8.300 nan 0.000 0.480 74 M N 0.534 119.831 119.600 -0.505 0.000 2.149 74 M HA -0.170 4.310 4.480 0.001 0.000 0.261 74 M C 2.477 178.590 176.300 -0.311 0.000 1.064 74 M CA 1.600 56.595 55.300 -0.508 0.000 1.102 74 M CB -2.028 30.284 32.600 -0.480 0.000 1.369 74 M HN 0.340 nan 8.290 nan 0.000 0.408 75 A N -0.520 122.188 122.820 -0.186 0.000 1.898 75 A HA -0.181 4.139 4.320 0.001 0.000 0.216 75 A C 2.072 179.619 177.584 -0.061 0.000 1.181 75 A CA 1.196 53.173 52.037 -0.100 0.000 0.620 75 A CB -1.001 17.974 19.000 -0.041 0.000 0.819 75 A HN 0.421 nan 8.150 nan 0.000 0.442 76 F N 0.939 120.760 119.950 -0.214 0.000 2.126 76 F HA -0.150 4.377 4.527 0.000 0.000 0.299 76 F C 2.205 177.852 175.800 -0.255 0.000 1.096 76 F CA 1.772 59.657 58.000 -0.191 0.000 1.255 76 F CB -0.556 38.354 39.000 -0.150 0.000 0.997 76 F HN 0.024 nan 8.300 nan 0.000 0.479 77 V N 0.563 120.136 119.914 -0.568 0.000 2.343 77 V HA -0.295 3.825 4.120 0.001 0.000 0.247 77 V C 2.784 178.660 176.094 -0.363 0.000 1.051 77 V CA 1.843 63.788 62.300 -0.592 0.000 1.036 77 V CB -1.578 29.884 31.823 -0.603 0.000 0.654 77 V HN 0.483 nan 8.190 nan 0.000 0.451 78 A N -0.717 121.942 122.820 -0.269 0.000 1.933 78 A HA -0.226 4.094 4.320 0.001 0.000 0.218 78 A C 2.253 179.739 177.584 -0.164 0.000 1.175 78 A CA 2.056 53.984 52.037 -0.181 0.000 0.628 78 A CB -0.506 18.411 19.000 -0.139 0.000 0.814 78 A HN 0.434 nan 8.150 nan 0.000 0.444 79 M N 0.172 119.671 119.600 -0.169 0.000 2.065 79 M HA -0.142 4.339 4.480 0.001 0.000 0.259 79 M C 2.086 178.284 176.300 -0.171 0.000 1.071 79 M CA 2.221 57.442 55.300 -0.130 0.000 1.109 79 M CB -0.684 31.880 32.600 -0.061 0.000 1.313 79 M HN 0.256 nan 8.290 nan 0.000 0.408 80 V N 0.346 120.084 119.914 -0.294 0.000 2.295 80 V HA -0.279 3.841 4.120 0.001 0.000 0.246 80 V C 2.380 178.357 176.094 -0.194 0.000 1.049 80 V CA 2.359 64.497 62.300 -0.269 0.000 1.024 80 V CB -1.611 29.970 31.823 -0.404 0.000 0.648 80 V HN 0.537 nan 8.190 nan 0.000 0.447 81 T N -0.055 114.398 114.554 -0.168 0.000 2.665 81 T HA -0.246 4.104 4.350 0.001 0.000 0.268 81 T C 1.937 176.597 174.700 -0.067 0.000 1.035 81 T CA 2.263 64.304 62.100 -0.098 0.000 1.151 81 T CB -0.571 68.251 68.868 -0.076 0.000 0.862 81 T HN 0.593 nan 8.240 nan 0.000 0.438 82 T N 2.016 116.521 114.554 -0.081 0.000 2.720 82 T HA -0.048 4.302 4.350 0.001 0.000 0.268 82 T C 2.426 177.115 174.700 -0.018 0.000 1.037 82 T CA 1.164 63.241 62.100 -0.038 0.000 1.144 82 T CB -0.656 68.177 68.868 -0.059 0.000 0.864 82 T HN 0.470 nan 8.240 nan 0.000 0.444 83 A N 0.968 123.740 122.820 -0.079 0.000 1.873 83 A HA -0.179 4.141 4.320 0.001 0.000 0.218 83 A C 2.714 180.203 177.584 -0.158 0.000 1.193 83 A CA 1.814 53.788 52.037 -0.105 0.000 0.629 83 A CB -1.432 17.494 19.000 -0.124 0.000 0.826 83 A HN 0.652 nan 8.150 nan 0.000 0.447 84 C N -1.329 117.825 119.300 -0.245 0.000 2.411 84 C HA -0.108 4.353 4.460 0.001 0.000 0.279 84 C C 2.592 177.456 174.990 -0.210 0.000 1.288 84 C CA 1.066 59.864 59.018 -0.367 0.000 1.764 84 C CB -1.618 25.828 27.740 -0.490 0.000 1.974 84 C HN 0.761 nan 8.230 nan 0.000 0.498 85 H N 1.026 120.028 119.070 -0.114 0.000 2.470 85 H HA -0.047 4.509 4.556 0.001 0.000 0.289 85 H C 1.924 177.239 175.328 -0.022 0.000 1.033 85 H CA 1.290 57.345 56.048 0.012 0.000 1.331 85 H CB -0.048 29.728 29.762 0.023 0.000 1.414 85 H HN 0.563 nan 8.280 nan 0.000 0.545 86 E N -0.128 120.030 120.200 -0.071 0.000 2.153 86 E HA -0.153 4.198 4.350 0.001 0.000 0.194 86 E C 1.850 178.341 176.600 -0.183 0.000 0.988 86 E CA 0.770 57.097 56.400 -0.122 0.000 0.811 86 E CB -0.187 29.481 29.700 -0.053 0.000 0.746 86 E HN 0.323 nan 8.360 nan 0.000 0.466 87 F N 1.033 120.753 119.950 -0.383 0.000 2.025 87 F HA -0.208 4.319 4.527 0.000 0.000 0.297 87 F C 1.344 176.932 175.800 -0.354 0.000 1.132 87 F CA 1.516 59.240 58.000 -0.460 0.000 1.191 87 F CB -0.400 38.142 39.000 -0.763 0.000 0.963 87 F HN -0.086 nan 8.300 nan 0.000 0.481 88 F N 0.844 120.697 119.950 -0.162 0.000 2.707 88 F HA 0.062 4.590 4.527 0.000 0.000 0.299 88 F C 0.478 176.126 175.800 -0.254 0.000 1.259 88 F CA -0.271 57.600 58.000 -0.214 0.000 1.437 88 F CB -0.658 38.307 39.000 -0.058 0.000 1.071 88 F HN -0.133 nan 8.300 nan 0.000 0.518 89 E N 1.359 121.409 120.200 -0.250 0.000 2.046 89 E HA 0.267 4.617 4.350 0.001 0.000 0.279 89 E C -0.111 176.226 176.600 -0.438 0.000 0.989 89 E CA 0.109 56.337 56.400 -0.286 0.000 0.798 89 E CB 0.697 30.216 29.700 -0.300 0.000 1.086 89 E HN 0.374 nan 8.360 nan 0.000 0.399 90 H N 0.000 119.010 119.070 -0.100 0.000 2.539 90 H HA 0.000 4.556 4.556 0.001 0.000 0.296 90 H CA 0.000 55.998 56.048 -0.084 0.000 1.023 90 H CB 0.000 29.706 29.762 -0.093 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496