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 3cr4_1_X DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAVVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDSDGDGECD FQEFMAFVAM ITTACHEFFE 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 0.016 0.000 1.140 0 M CA 0.000 55.309 55.300 0.015 0.000 0.988 0 M CB 0.000 32.611 32.600 0.019 0.000 1.302 1 S N 0.211 115.920 115.700 0.016 0.000 2.624 1 S HA 0.325 4.802 4.470 0.013 0.000 0.263 1 S C 0.669 175.280 174.600 0.019 0.000 1.287 1 S CA -0.378 57.831 58.200 0.015 0.000 0.990 1 S CB 0.916 64.124 63.200 0.013 0.000 0.950 1 S HN 0.730 nan 8.310 nan 0.000 0.561 2 E N 0.274 120.485 120.200 0.019 0.000 2.077 2 E HA -0.106 4.252 4.350 0.013 0.000 0.193 2 E C 1.850 178.464 176.600 0.024 0.000 0.989 2 E CA 0.855 57.269 56.400 0.022 0.000 0.800 2 E CB -0.556 29.157 29.700 0.021 0.000 0.746 2 E HN 0.677 nan 8.360 nan 0.000 0.452 3 L N 1.040 122.274 121.223 0.018 0.000 1.989 3 L HA -0.250 4.098 4.340 0.013 0.000 0.211 3 L C 2.249 179.134 176.870 0.025 0.000 1.071 3 L CA 1.680 56.529 54.840 0.017 0.000 0.749 3 L CB -0.190 41.874 42.059 0.008 0.000 0.890 3 L HN 0.148 nan 8.230 nan 0.000 0.431 4 E N -0.367 119.847 120.200 0.024 0.000 2.110 4 E HA -0.258 4.099 4.350 0.013 0.000 0.193 4 E C 2.147 178.770 176.600 0.039 0.000 0.988 4 E CA 1.320 57.738 56.400 0.030 0.000 0.804 4 E CB 0.047 29.762 29.700 0.024 0.000 0.745 4 E HN 0.484 nan 8.360 nan 0.000 0.458 5 K N 0.336 120.759 120.400 0.038 0.000 2.097 5 K HA -0.067 4.261 4.320 0.013 0.000 0.205 5 K C 2.171 178.806 176.600 0.058 0.000 1.050 5 K CA 0.953 57.267 56.287 0.045 0.000 0.938 5 K CB -0.060 32.464 32.500 0.039 0.000 0.718 5 K HN 0.044 nan 8.250 nan 0.000 0.442 6 A N 1.169 124.021 122.820 0.054 0.000 1.898 6 A HA -0.109 4.218 4.320 0.013 0.000 0.216 6 A C 2.380 180.013 177.584 0.081 0.000 1.181 6 A CA 1.234 53.309 52.037 0.063 0.000 0.620 6 A CB -0.648 18.380 19.000 0.045 0.000 0.819 6 A HN 0.050 nan 8.150 nan 0.000 0.442 7 V N 0.384 120.342 119.914 0.074 0.000 2.255 7 V HA -0.287 3.841 4.120 0.013 0.000 0.247 7 V C 2.801 178.974 176.094 0.132 0.000 1.051 7 V CA 2.249 64.607 62.300 0.097 0.000 1.018 7 V CB -1.036 30.833 31.823 0.076 0.000 0.641 7 V HN 0.630 nan 8.190 nan 0.000 0.445 8 V N -0.642 119.337 119.914 0.108 0.000 2.427 8 V HA -0.120 4.008 4.120 0.013 0.000 0.248 8 V C 2.470 178.653 176.094 0.149 0.000 1.051 8 V CA 1.880 64.249 62.300 0.116 0.000 1.048 8 V CB -1.306 30.564 31.823 0.078 0.000 0.666 8 V HN 0.393 nan 8.190 nan 0.000 0.456 9 A N 0.808 123.710 122.820 0.136 0.000 1.940 9 A HA -0.071 4.256 4.320 0.013 0.000 0.219 9 A C 2.257 179.975 177.584 0.222 0.000 1.176 9 A CA 2.255 54.384 52.037 0.154 0.000 0.631 9 A CB -0.700 18.373 19.000 0.122 0.000 0.814 9 A HN 0.627 nan 8.150 nan 0.000 0.446 10 L N -0.816 120.554 121.223 0.246 0.000 2.093 10 L HA -0.152 4.195 4.340 0.013 0.000 0.208 10 L C 2.416 179.592 176.870 0.509 0.000 1.085 10 L CA 1.220 56.274 54.840 0.358 0.000 0.755 10 L CB -0.551 41.671 42.059 0.272 0.000 0.904 10 L HN 0.387 nan 8.230 nan 0.000 0.435 11 I N -0.400 120.438 120.570 0.447 0.000 2.286 11 I HA -0.229 3.948 4.170 0.013 0.000 0.245 11 I C 2.056 178.453 176.117 0.468 0.000 1.104 11 I CA 0.925 62.526 61.300 0.502 0.000 1.397 11 I CB -0.429 37.744 38.000 0.290 0.000 1.072 11 I HN 0.193 nan 8.210 nan 0.000 0.417 12 D N 0.760 121.347 120.400 0.312 0.000 2.092 12 D HA -0.182 4.465 4.640 0.013 0.000 0.193 12 D C 2.287 178.748 176.300 0.268 0.000 0.994 12 D CA 1.192 55.339 54.000 0.244 0.000 0.828 12 D CB -0.565 40.333 40.800 0.163 0.000 0.963 12 D HN 0.138 nan 8.370 nan 0.000 0.450 13 V N 0.227 120.312 119.914 0.284 0.000 2.407 13 V HA -0.216 3.912 4.120 0.013 0.000 0.248 13 V C 2.048 178.273 176.094 0.217 0.000 1.055 13 V CA 1.328 63.798 62.300 0.283 0.000 1.049 13 V CB -0.469 31.537 31.823 0.304 0.000 0.662 13 V HN 0.100 nan 8.190 nan 0.000 0.455 14 F N 1.142 121.061 119.950 -0.051 0.000 2.069 14 F HA -0.246 4.277 4.527 -0.006 0.000 0.298 14 F C 2.205 177.866 175.800 -0.231 0.000 1.113 14 F CA 2.624 60.381 58.000 -0.406 0.000 1.214 14 F CB -0.476 38.278 39.000 -0.410 0.000 0.978 14 F HN 0.407 nan 8.300 nan 0.000 0.474 15 H N -0.305 118.823 119.070 0.098 0.000 2.462 15 H HA -0.068 4.508 4.556 0.035 0.000 0.292 15 H C 2.131 177.399 175.328 -0.101 0.000 1.049 15 H CA 1.246 57.282 56.048 -0.021 0.000 1.334 15 H CB -0.194 29.621 29.762 0.089 0.000 1.404 15 H HN 0.340 nan 8.280 nan 0.000 0.544 16 Q N -0.194 119.618 119.800 0.021 0.000 2.234 16 Q HA -0.178 4.170 4.340 0.013 0.000 0.206 16 Q C 0.998 176.737 176.000 -0.436 0.000 0.980 16 Q CA 1.424 57.118 55.803 -0.183 0.000 0.869 16 Q CB -0.172 28.442 28.738 -0.208 0.000 0.912 16 Q HN 0.637 nan 8.270 nan 0.000 0.436 17 Y N 0.323 120.512 120.300 -0.185 0.000 2.558 17 Y HA 0.004 4.559 4.550 0.007 0.000 0.273 17 Y C 2.754 178.467 175.900 -0.313 0.000 1.100 17 Y CA 0.712 58.678 58.100 -0.225 0.000 1.276 17 Y CB 0.092 38.422 38.460 -0.216 0.000 1.196 17 Y HN 0.170 nan 8.280 nan 0.000 0.527 18 S N -0.585 114.885 115.700 -0.384 0.000 2.402 18 S HA -0.073 4.405 4.470 0.013 0.000 0.229 18 S C 2.106 176.545 174.600 -0.269 0.000 1.021 18 S CA 1.175 59.081 58.200 -0.491 0.000 0.974 18 S CB -0.876 61.729 63.200 -0.992 0.000 0.800 18 S HN 0.375 nan 8.310 nan 0.000 0.484 19 G N 0.808 109.488 108.800 -0.200 0.000 2.920 19 G HA2 0.094 4.061 3.960 0.013 0.000 0.208 19 G HA3 0.094 4.061 3.960 0.013 0.000 0.208 19 G C 1.540 176.366 174.900 -0.123 0.000 1.159 19 G CA -0.253 44.762 45.100 -0.142 0.000 0.784 19 G HN 0.496 nan 8.290 nan 0.000 0.535 20 R N -0.020 120.403 120.500 -0.128 0.000 2.090 20 R HA 0.090 4.438 4.340 0.013 0.000 0.228 20 R C 0.237 176.491 176.300 -0.077 0.000 1.110 20 R CA 0.849 56.887 56.100 -0.103 0.000 0.973 20 R CB 0.097 30.335 30.300 -0.103 0.000 0.869 20 R HN 0.376 nan 8.270 nan 0.000 0.440 21 E N -1.364 118.790 120.200 -0.076 0.000 2.340 21 E HA 0.352 4.710 4.350 0.013 0.000 0.273 21 E C -0.144 176.422 176.600 -0.058 0.000 0.891 21 E CA -0.299 56.067 56.400 -0.057 0.000 0.757 21 E CB 2.150 31.824 29.700 -0.044 0.000 1.231 21 E HN 0.178 nan 8.360 nan 0.000 0.439 22 G N 2.947 111.721 108.800 -0.043 0.000 2.672 22 G HA2 -0.346 3.622 3.960 0.013 0.000 0.324 22 G HA3 -0.346 3.622 3.960 0.013 0.000 0.324 22 G C 0.037 174.912 174.900 -0.041 0.000 1.286 22 G CA 0.533 45.613 45.100 -0.033 0.000 1.004 22 G HN 0.694 nan 8.290 nan 0.000 0.548 23 D N 1.429 121.814 120.400 -0.026 0.000 2.451 23 D HA 0.111 4.758 4.640 0.013 0.000 0.254 23 D C 1.691 177.944 176.300 -0.078 0.000 1.204 23 D CA 0.079 54.069 54.000 -0.016 0.000 0.896 23 D CB 0.585 41.405 40.800 0.033 0.000 1.136 23 D HN 0.376 nan 8.370 nan 0.000 0.499 24 K N 2.875 123.170 120.400 -0.175 0.000 2.362 24 K HA -0.111 4.216 4.320 0.013 0.000 0.200 24 K C 0.791 177.174 176.600 -0.361 0.000 1.046 24 K CA 0.739 56.835 56.287 -0.318 0.000 0.952 24 K CB 0.130 32.369 32.500 -0.435 0.000 0.753 24 K HN 0.605 nan 8.250 nan 0.000 0.466 25 H N 0.163 119.284 119.070 0.085 0.000 2.542 25 H HA 0.263 4.821 4.556 0.004 0.000 0.283 25 H C -0.161 175.315 175.328 0.245 0.000 1.059 25 H CA 0.054 56.217 56.048 0.192 0.000 1.162 25 H CB 0.650 30.532 29.762 0.200 0.000 1.539 25 H HN -0.002 nan 8.280 nan 0.000 0.543 26 K N 0.968 121.448 120.400 0.133 0.000 2.477 26 K HA 0.462 4.790 4.320 0.013 0.000 0.255 26 K C -0.842 175.698 176.600 -0.100 0.000 0.952 26 K CA -0.758 55.605 56.287 0.125 0.000 0.826 26 K CB 2.828 35.407 32.500 0.132 0.000 1.331 26 K HN -0.086 nan 8.250 nan 0.000 0.437 27 L N 3.468 124.630 121.223 -0.103 0.000 2.255 27 L HA 0.308 4.656 4.340 0.013 0.000 0.289 27 L C 0.060 176.898 176.870 -0.054 0.000 1.046 27 L CA -0.668 54.084 54.840 -0.147 0.000 0.816 27 L CB 0.351 42.310 42.059 -0.166 0.000 1.197 27 L HN 0.541 nan 8.230 nan 0.000 0.427 28 K N 2.209 122.577 120.400 -0.053 0.000 2.120 28 K HA 0.278 4.605 4.320 0.013 0.000 0.245 28 K C 0.577 177.153 176.600 -0.040 0.000 1.024 28 K CA -0.684 55.584 56.287 -0.032 0.000 0.906 28 K CB 1.018 33.502 32.500 -0.026 0.000 1.051 28 K HN 0.233 nan 8.250 nan 0.000 0.491 29 K N 0.419 120.799 120.400 -0.033 0.000 2.059 29 K HA -0.245 4.083 4.320 0.013 0.000 0.212 29 K C 2.276 178.854 176.600 -0.036 0.000 1.050 29 K CA 2.413 58.677 56.287 -0.038 0.000 0.927 29 K CB -0.403 32.079 32.500 -0.029 0.000 0.714 29 K HN 0.800 nan 8.250 nan 0.000 0.447 30 S N 0.929 116.614 115.700 -0.025 0.000 2.382 30 S HA -0.190 4.287 4.470 0.013 0.000 0.228 30 S C 1.821 176.416 174.600 -0.008 0.000 1.027 30 S CA 1.316 59.507 58.200 -0.016 0.000 0.991 30 S CB -0.263 62.931 63.200 -0.010 0.000 0.823 30 S HN 0.320 nan 8.310 nan 0.000 0.469 31 E N 0.973 121.163 120.200 -0.015 0.000 2.072 31 E HA 0.052 4.409 4.350 0.013 0.000 0.191 31 E C 2.130 178.706 176.600 -0.040 0.000 0.985 31 E CA 0.897 57.301 56.400 0.007 0.000 0.801 31 E CB -0.276 29.406 29.700 -0.030 0.000 0.750 31 E HN 0.412 nan 8.360 nan 0.000 0.452 32 L N 1.352 122.530 121.223 -0.075 0.000 2.046 32 L HA -0.228 4.119 4.340 0.013 0.000 0.208 32 L C 2.571 179.383 176.870 -0.097 0.000 1.077 32 L CA 1.489 56.268 54.840 -0.103 0.000 0.747 32 L CB -0.236 41.756 42.059 -0.111 0.000 0.896 32 L HN 0.091 nan 8.230 nan 0.000 0.432 33 K N -0.347 120.013 120.400 -0.067 0.000 2.032 33 K HA -0.238 4.090 4.320 0.013 0.000 0.209 33 K C 1.907 178.472 176.600 -0.057 0.000 1.048 33 K CA 1.584 57.843 56.287 -0.047 0.000 0.927 33 K CB 0.044 32.528 32.500 -0.027 0.000 0.712 33 K HN 0.244 nan 8.250 nan 0.000 0.441 34 E N 0.986 121.156 120.200 -0.050 0.000 2.051 34 E HA -0.205 4.153 4.350 0.013 0.000 0.192 34 E C 2.077 178.527 176.600 -0.249 0.000 0.991 34 E CA 0.985 57.372 56.400 -0.022 0.000 0.799 34 E CB -0.347 29.449 29.700 0.160 0.000 0.748 34 E HN 0.390 nan 8.360 nan 0.000 0.449 35 L N 0.608 121.477 121.223 -0.591 0.000 2.012 35 L HA -0.181 4.167 4.340 0.013 0.000 0.210 35 L C 2.398 179.066 176.870 -0.336 0.000 1.073 35 L CA 1.191 55.459 54.840 -0.954 0.000 0.748 35 L CB -0.204 41.427 42.059 -0.713 0.000 0.891 35 L HN 0.071 nan 8.230 nan 0.000 0.431 36 I N 0.052 120.549 120.570 -0.122 0.000 2.142 36 I HA -0.360 3.818 4.170 0.013 0.000 0.240 36 I C 2.095 178.194 176.117 -0.030 0.000 1.078 36 I CA 2.129 63.437 61.300 0.014 0.000 1.343 36 I CB -0.529 37.519 38.000 0.080 0.000 1.046 36 I HN 0.394 nan 8.210 nan 0.000 0.405 37 N N 0.542 119.212 118.700 -0.050 0.000 2.223 37 N HA -0.147 4.600 4.740 0.013 0.000 0.185 37 N C 1.424 176.899 175.510 -0.058 0.000 1.016 37 N CA 0.985 54.009 53.050 -0.044 0.000 0.863 37 N CB -0.055 38.416 38.487 -0.026 0.000 0.983 37 N HN 0.415 nan 8.380 nan 0.000 0.429 38 N N 0.184 118.849 118.700 -0.059 0.000 2.415 38 N HA -0.001 4.747 4.740 0.013 0.000 0.174 38 N C 0.695 176.186 175.510 -0.032 0.000 1.048 38 N CA 0.744 53.784 53.050 -0.017 0.000 0.895 38 N CB 0.398 38.941 38.487 0.093 0.000 1.036 38 N HN 0.257 nan 8.380 nan 0.000 0.449 39 E N 0.095 120.253 120.200 -0.069 0.000 2.490 39 E HA 0.240 4.597 4.350 0.013 0.000 0.209 39 E C 0.625 177.178 176.600 -0.079 0.000 0.971 39 E CA 0.094 56.468 56.400 -0.042 0.000 0.988 39 E CB 1.008 30.703 29.700 -0.010 0.000 1.029 39 E HN 0.218 nan 8.360 nan 0.000 0.496 40 L N 1.544 122.717 121.223 -0.083 0.000 3.288 40 L HA 0.156 4.504 4.340 0.013 0.000 0.293 40 L C 1.364 178.174 176.870 -0.100 0.000 1.294 40 L CA 0.013 54.805 54.840 -0.080 0.000 1.006 40 L CB 0.530 42.620 42.059 0.052 0.000 1.407 40 L HN -0.067 nan 8.230 nan 0.000 0.592 41 S N -2.479 113.086 115.700 -0.225 0.000 2.474 41 S HA -0.131 4.346 4.470 0.013 0.000 0.235 41 S C 1.402 175.805 174.600 -0.330 0.000 0.997 41 S CA 0.915 58.943 58.200 -0.286 0.000 0.949 41 S CB -0.350 62.623 63.200 -0.378 0.000 0.766 41 S HN 0.584 nan 8.310 nan 0.000 0.517 42 H N -0.853 118.160 119.070 -0.095 0.000 2.582 42 H HA 0.349 4.912 4.556 0.011 0.000 0.269 42 H C 0.930 176.329 175.328 0.118 0.000 0.962 42 H CA 0.663 56.683 56.048 -0.047 0.000 1.230 42 H CB 0.087 29.785 29.762 -0.108 0.000 1.445 42 H HN 0.351 nan 8.280 nan 0.000 0.528 43 F N 0.085 120.046 119.950 0.019 0.000 2.582 43 F HA 0.320 4.854 4.527 0.012 0.000 0.290 43 F C 0.372 176.160 175.800 -0.021 0.000 1.115 43 F CA 0.184 58.175 58.000 -0.016 0.000 1.445 43 F CB 0.217 39.337 39.000 0.201 0.000 1.126 43 F HN -0.057 nan 8.300 nan 0.000 0.574 44 L N -0.078 121.253 121.223 0.179 0.000 2.401 44 L HA 0.363 4.710 4.340 0.013 0.000 0.266 44 L C -0.270 176.631 176.870 0.052 0.000 0.991 44 L CA -1.116 53.797 54.840 0.122 0.000 0.818 44 L CB 2.521 44.676 42.059 0.159 0.000 1.321 44 L HN -0.280 nan 8.230 nan 0.000 0.413 45 E N 1.914 122.140 120.200 0.044 0.000 2.414 45 E HA -0.026 4.332 4.350 0.013 0.000 0.263 45 E C -0.238 176.373 176.600 0.019 0.000 1.000 45 E CA 0.176 56.588 56.400 0.021 0.000 0.914 45 E CB 0.634 30.348 29.700 0.024 0.000 0.948 45 E HN 0.375 nan 8.360 nan 0.000 0.444 46 E N 3.433 123.633 120.200 0.000 0.000 2.452 46 E HA -0.037 4.320 4.350 0.013 0.000 0.261 46 E C -0.474 176.129 176.600 0.005 0.000 0.987 46 E CA -0.027 56.370 56.400 -0.004 0.000 0.926 46 E CB 0.443 30.134 29.700 -0.014 0.000 0.934 46 E HN 0.469 nan 8.360 nan 0.000 0.452 47 I N 5.754 126.327 120.570 0.005 0.000 2.337 47 I HA 0.061 4.238 4.170 0.013 0.000 0.291 47 I C 1.116 177.233 176.117 -0.000 0.000 1.046 47 I CA 0.056 61.359 61.300 0.005 0.000 1.324 47 I CB 0.840 38.843 38.000 0.004 0.000 1.409 47 I HN 0.515 nan 8.210 nan 0.000 0.494 48 K N 4.438 124.839 120.400 0.001 0.000 2.399 48 K HA 0.216 4.544 4.320 0.013 0.000 0.196 48 K C -0.020 176.580 176.600 -0.001 0.000 1.103 48 K CA 0.172 56.459 56.287 -0.001 0.000 0.986 48 K CB 0.678 33.178 32.500 -0.000 0.000 0.952 48 K HN 0.585 nan 8.250 nan 0.000 0.541 49 E N 1.091 121.291 120.200 0.000 0.000 2.191 49 E HA 0.052 4.410 4.350 0.013 0.000 0.278 49 E C 0.149 176.748 176.600 -0.003 0.000 0.972 49 E CA -0.267 56.132 56.400 -0.001 0.000 0.804 49 E CB 1.850 31.551 29.700 0.001 0.000 1.110 49 E HN -0.081 nan 8.360 nan 0.000 0.394 50 Q N 2.327 122.125 119.800 -0.004 0.000 2.124 50 Q HA -0.237 4.110 4.340 0.013 0.000 0.202 50 Q C 1.683 177.679 176.000 -0.006 0.000 0.977 50 Q CA 1.806 57.605 55.803 -0.006 0.000 0.850 50 Q CB 0.022 28.756 28.738 -0.006 0.000 0.901 50 Q HN 0.677 nan 8.270 nan 0.000 0.429 51 E N -1.157 119.041 120.200 -0.004 0.000 2.097 51 E HA -0.196 4.162 4.350 0.013 0.000 0.196 51 E C 1.682 178.281 176.600 -0.003 0.000 1.000 51 E CA 1.651 58.050 56.400 -0.003 0.000 0.804 51 E CB 0.051 29.751 29.700 -0.000 0.000 0.740 51 E HN 0.310 nan 8.360 nan 0.000 0.454 52 V N 0.303 120.216 119.914 -0.002 0.000 2.453 52 V HA -0.211 3.916 4.120 0.013 0.000 0.247 52 V C 2.380 178.469 176.094 -0.008 0.000 1.048 52 V CA 1.344 63.645 62.300 0.000 0.000 1.049 52 V CB -0.164 31.663 31.823 0.006 0.000 0.672 52 V HN 0.204 nan 8.190 nan 0.000 0.457 53 V N 0.285 120.190 119.914 -0.014 0.000 2.343 53 V HA -0.256 3.871 4.120 0.013 0.000 0.247 53 V C 2.282 178.357 176.094 -0.032 0.000 1.051 53 V CA 2.121 64.405 62.300 -0.027 0.000 1.036 53 V CB -0.870 30.937 31.823 -0.026 0.000 0.654 53 V HN 0.506 nan 8.190 nan 0.000 0.451 54 D N 0.487 120.874 120.400 -0.022 0.000 2.104 54 D HA -0.168 4.480 4.640 0.013 0.000 0.194 54 D C 2.229 178.516 176.300 -0.020 0.000 0.994 54 D CA 1.455 55.444 54.000 -0.020 0.000 0.830 54 D CB -0.272 40.521 40.800 -0.012 0.000 0.959 54 D HN 0.452 nan 8.370 nan 0.000 0.452 55 K N 0.374 120.765 120.400 -0.015 0.000 2.097 55 K HA -0.047 4.281 4.320 0.013 0.000 0.205 55 K C 2.223 178.813 176.600 -0.018 0.000 1.050 55 K CA 0.490 56.771 56.287 -0.010 0.000 0.938 55 K CB 0.019 32.519 32.500 -0.000 0.000 0.718 55 K HN 0.013 nan 8.250 nan 0.000 0.442 56 V N 1.271 121.167 119.914 -0.031 0.000 2.358 56 V HA -0.240 3.887 4.120 0.013 0.000 0.246 56 V C 2.270 178.304 176.094 -0.101 0.000 1.047 56 V CA 1.556 63.819 62.300 -0.062 0.000 1.035 56 V CB -0.336 31.437 31.823 -0.082 0.000 0.658 56 V HN 0.316 nan 8.190 nan 0.000 0.452 57 M N 0.153 119.701 119.600 -0.087 0.000 2.175 57 M HA -0.116 4.372 4.480 0.013 0.000 0.264 57 M C 2.039 178.310 176.300 -0.048 0.000 1.063 57 M CA 1.658 56.910 55.300 -0.080 0.000 1.119 57 M CB -0.711 31.854 32.600 -0.059 0.000 1.377 57 M HN 0.317 nan 8.290 nan 0.000 0.415 58 E N -0.845 119.336 120.200 -0.032 0.000 2.110 58 E HA -0.166 4.192 4.350 0.013 0.000 0.193 58 E C 1.592 178.183 176.600 -0.014 0.000 0.988 58 E CA 1.843 58.233 56.400 -0.017 0.000 0.804 58 E CB -0.155 29.539 29.700 -0.010 0.000 0.745 58 E HN 0.553 nan 8.360 nan 0.000 0.458 59 T N 1.354 115.897 114.554 -0.018 0.000 2.777 59 T HA -0.036 4.322 4.350 0.013 0.000 0.266 59 T C 1.977 176.672 174.700 -0.009 0.000 1.040 59 T CA 0.877 62.974 62.100 -0.006 0.000 1.141 59 T CB -0.045 68.826 68.868 0.006 0.000 0.868 59 T HN 0.157 nan 8.240 nan 0.000 0.444 60 L N 0.540 121.742 121.223 -0.035 0.000 2.270 60 L HA 0.126 4.474 4.340 0.013 0.000 0.210 60 L C 0.923 177.790 176.870 -0.006 0.000 1.104 60 L CA 0.435 55.255 54.840 -0.032 0.000 0.804 60 L CB -0.250 41.743 42.059 -0.109 0.000 0.937 60 L HN 0.152 nan 8.230 nan 0.000 0.450 61 D N -0.191 120.204 120.400 -0.008 0.000 2.435 61 D HA 0.046 4.693 4.640 0.013 0.000 0.230 61 D C 0.879 177.185 176.300 0.011 0.000 1.215 61 D CA 0.161 54.165 54.000 0.007 0.000 0.947 61 D CB 0.948 41.749 40.800 0.003 0.000 1.048 61 D HN -0.108 nan 8.370 nan 0.000 0.512 62 S N 2.163 117.873 115.700 0.017 0.000 2.528 62 S HA -0.062 4.416 4.470 0.013 0.000 0.219 62 S C 0.943 175.552 174.600 0.016 0.000 0.985 62 S CA 0.164 58.373 58.200 0.014 0.000 0.914 62 S CB 0.147 63.355 63.200 0.014 0.000 0.776 62 S HN 0.675 nan 8.310 nan 0.000 0.526 63 D N -0.069 120.344 120.400 0.021 0.000 2.431 63 D HA 0.241 4.889 4.640 0.013 0.000 0.213 63 D C 1.113 177.425 176.300 0.020 0.000 1.130 63 D CA 0.408 54.421 54.000 0.022 0.000 0.834 63 D CB -0.421 40.396 40.800 0.028 0.000 0.985 63 D HN 0.239 nan 8.370 nan 0.000 0.504 64 G N 2.152 110.962 108.800 0.017 0.000 2.153 64 G HA2 -0.320 3.648 3.960 0.013 0.000 0.252 64 G HA3 -0.320 3.648 3.960 0.013 0.000 0.252 64 G C 0.528 175.437 174.900 0.015 0.000 0.994 64 G CA 0.562 45.670 45.100 0.014 0.000 0.698 64 G HN 0.548 nan 8.290 nan 0.000 0.521 65 D N -0.315 120.097 120.400 0.021 0.000 2.340 65 D HA 0.338 4.986 4.640 0.013 0.000 0.220 65 D C 1.820 178.131 176.300 0.019 0.000 1.039 65 D CA 0.580 54.593 54.000 0.023 0.000 0.866 65 D CB -0.633 40.186 40.800 0.032 0.000 0.913 65 D HN 1.533 nan 8.370 nan 0.000 0.523 66 G N -0.140 108.668 108.800 0.014 0.000 2.162 66 G HA2 -0.278 3.690 3.960 0.013 0.000 0.260 66 G HA3 -0.278 3.690 3.960 0.013 0.000 0.260 66 G C -0.012 174.892 174.900 0.007 0.000 0.976 66 G CA 0.441 45.545 45.100 0.007 0.000 0.655 66 G HN 0.496 nan 8.290 nan 0.000 0.533 67 E N -1.331 118.881 120.200 0.019 0.000 2.359 67 E HA 0.518 4.875 4.350 0.013 0.000 0.266 67 E C -0.710 175.920 176.600 0.050 0.000 0.920 67 E CA -0.656 55.761 56.400 0.027 0.000 0.788 67 E CB 2.191 31.913 29.700 0.038 0.000 1.279 67 E HN 0.283 nan 8.360 nan 0.000 0.438 68 C N 2.963 122.305 119.300 0.070 0.000 2.239 68 C HA 0.291 4.758 4.460 0.013 0.000 0.323 68 C C -0.095 175.050 174.990 0.259 0.000 1.205 68 C CA -0.564 58.533 59.018 0.131 0.000 1.584 68 C CB -1.398 26.410 27.740 0.113 0.000 2.201 68 C HN 0.724 nan 8.230 nan 0.000 0.475 69 D N 3.027 123.572 120.400 0.241 0.000 2.440 69 D HA 0.082 4.730 4.640 0.013 0.000 0.269 69 D C 0.818 177.257 176.300 0.232 0.000 1.249 69 D CA -0.728 53.459 54.000 0.313 0.000 1.055 69 D CB 0.078 41.001 40.800 0.205 0.000 1.104 69 D HN 0.400 nan 8.370 nan 0.000 0.561 70 F N -0.004 119.857 119.950 -0.149 0.000 2.146 70 F HA -0.112 4.428 4.527 0.020 0.000 0.298 70 F C 2.542 178.251 175.800 -0.151 0.000 1.096 70 F CA 2.232 59.905 58.000 -0.545 0.000 1.275 70 F CB -0.342 38.319 39.000 -0.563 0.000 1.008 70 F HN 0.556 nan 8.300 nan 0.000 0.480 71 Q N -0.070 119.709 119.800 -0.035 0.000 2.167 71 Q HA -0.181 4.166 4.340 0.013 0.000 0.202 71 Q C 1.754 177.705 176.000 -0.081 0.000 0.970 71 Q CA 1.912 57.664 55.803 -0.084 0.000 0.855 71 Q CB -0.693 28.056 28.738 0.017 0.000 0.911 71 Q HN 0.519 nan 8.270 nan 0.000 0.438 72 E N -0.006 120.194 120.200 0.001 0.000 2.106 72 E HA -0.145 4.213 4.350 0.013 0.000 0.192 72 E C 1.536 178.182 176.600 0.077 0.000 0.984 72 E CA 1.055 57.479 56.400 0.040 0.000 0.806 72 E CB -0.173 29.573 29.700 0.076 0.000 0.750 72 E HN 0.417 nan 8.360 nan 0.000 0.458 73 F N 1.012 120.916 119.950 -0.077 0.000 2.186 73 F HA -0.186 4.346 4.527 0.008 0.000 0.299 73 F C 2.026 177.760 175.800 -0.109 0.000 1.090 73 F CA 1.121 59.111 58.000 -0.016 0.000 1.307 73 F CB 0.028 39.012 39.000 -0.026 0.000 1.019 73 F HN -0.033 nan 8.300 nan 0.000 0.489 74 M N 0.351 119.703 119.600 -0.414 0.000 2.159 74 M HA -0.117 4.371 4.480 0.013 0.000 0.263 74 M C 2.515 178.646 176.300 -0.282 0.000 1.063 74 M CA 1.553 56.587 55.300 -0.444 0.000 1.110 74 M CB -1.983 30.378 32.600 -0.399 0.000 1.374 74 M HN 0.297 nan 8.290 nan 0.000 0.411 75 A N -0.363 122.360 122.820 -0.161 0.000 1.902 75 A HA -0.194 4.134 4.320 0.013 0.000 0.217 75 A C 2.088 179.642 177.584 -0.050 0.000 1.181 75 A CA 1.254 53.239 52.037 -0.086 0.000 0.623 75 A CB -1.048 17.933 19.000 -0.031 0.000 0.818 75 A HN 0.400 nan 8.150 nan 0.000 0.443 76 F N 1.084 120.904 119.950 -0.217 0.000 2.065 76 F HA -0.200 4.332 4.527 0.009 0.000 0.298 76 F C 2.310 177.944 175.800 -0.278 0.000 1.112 76 F CA 1.892 59.765 58.000 -0.213 0.000 1.212 76 F CB -0.716 38.172 39.000 -0.187 0.000 0.975 76 F HN 0.034 nan 8.300 nan 0.000 0.476 77 V N 0.525 120.109 119.914 -0.549 0.000 2.332 77 V HA -0.327 3.801 4.120 0.013 0.000 0.248 77 V C 2.772 178.656 176.094 -0.350 0.000 1.055 77 V CA 1.840 63.808 62.300 -0.553 0.000 1.038 77 V CB -1.697 29.795 31.823 -0.551 0.000 0.651 77 V HN 0.495 nan 8.190 nan 0.000 0.450 78 A N -0.615 122.046 122.820 -0.265 0.000 1.908 78 A HA -0.267 4.060 4.320 0.013 0.000 0.218 78 A C 2.238 179.713 177.584 -0.182 0.000 1.181 78 A CA 2.349 54.270 52.037 -0.194 0.000 0.627 78 A CB -0.492 18.420 19.000 -0.147 0.000 0.818 78 A HN 0.508 nan 8.150 nan 0.000 0.445 79 M N -0.758 118.743 119.600 -0.165 0.000 2.080 79 M HA -0.133 4.354 4.480 0.013 0.000 0.260 79 M C 2.113 178.296 176.300 -0.195 0.000 1.068 79 M CA 1.761 56.983 55.300 -0.131 0.000 1.109 79 M CB -0.559 32.017 32.600 -0.039 0.000 1.342 79 M HN 0.410 nan 8.290 nan 0.000 0.405 80 I N -0.534 119.860 120.570 -0.294 0.000 2.142 80 I HA -0.275 3.903 4.170 0.013 0.000 0.240 80 I C 2.368 178.307 176.117 -0.297 0.000 1.078 80 I CA 1.465 62.592 61.300 -0.288 0.000 1.343 80 I CB -0.751 37.038 38.000 -0.352 0.000 1.046 80 I HN 0.314 nan 8.210 nan 0.000 0.405 81 T N -0.105 114.292 114.554 -0.263 0.000 2.684 81 T HA -0.183 4.174 4.350 0.013 0.000 0.267 81 T C 1.916 176.451 174.700 -0.274 0.000 1.036 81 T CA 2.085 64.034 62.100 -0.251 0.000 1.148 81 T CB -0.494 68.255 68.868 -0.197 0.000 0.863 81 T HN 0.360 nan 8.240 nan 0.000 0.436 82 T N 1.997 116.412 114.554 -0.231 0.000 2.720 82 T HA -0.082 4.275 4.350 0.013 0.000 0.268 82 T C 2.386 176.940 174.700 -0.242 0.000 1.037 82 T CA 1.261 63.252 62.100 -0.181 0.000 1.144 82 T CB -0.570 68.217 68.868 -0.135 0.000 0.864 82 T HN 0.460 nan 8.240 nan 0.000 0.444 83 A N 0.322 122.940 122.820 -0.337 0.000 1.902 83 A HA -0.129 4.199 4.320 0.013 0.000 0.217 83 A C 2.726 179.730 177.584 -0.967 0.000 1.181 83 A CA 1.593 53.341 52.037 -0.483 0.000 0.623 83 A CB -1.424 17.357 19.000 -0.365 0.000 0.818 83 A HN 0.635 nan 8.150 nan 0.000 0.443 84 C N -0.878 117.741 119.300 -1.135 0.000 2.413 84 C HA -0.175 4.292 4.460 0.013 0.000 0.276 84 C C 2.640 177.138 174.990 -0.821 0.000 1.236 84 C CA 1.516 59.744 59.018 -1.317 0.000 1.735 84 C CB -1.448 25.753 27.740 -0.898 0.000 2.031 84 C HN 0.756 nan 8.230 nan 0.000 0.474 85 H N 0.089 118.764 119.070 -0.659 0.000 2.387 85 H HA -0.114 4.450 4.556 0.013 0.000 0.299 85 H C 1.597 176.526 175.328 -0.665 0.000 1.099 85 H CA 1.861 57.560 56.048 -0.581 0.000 1.315 85 H CB -0.204 29.334 29.762 -0.373 0.000 1.380 85 H HN 0.648 nan 8.280 nan 0.000 0.513 86 E N -0.309 119.553 120.200 -0.563 0.000 2.445 86 E HA 0.000 4.358 4.350 0.013 0.000 0.189 86 E C -0.375 176.127 176.600 -0.164 0.000 1.069 86 E CA -0.137 56.041 56.400 -0.371 0.000 0.871 86 E CB 0.050 29.632 29.700 -0.197 0.000 0.991 86 E HN 0.432 nan 8.360 nan 0.000 0.481 87 F N -0.932 118.858 119.950 -0.267 0.000 3.057 87 F HA -0.271 4.264 4.527 0.015 0.000 0.287 87 F C -0.348 175.508 175.800 0.092 0.000 0.834 87 F CA 0.211 58.158 58.000 -0.088 0.000 1.147 87 F CB -2.574 36.404 39.000 -0.037 0.000 1.245 87 F HN 0.099 nan 8.300 nan 0.000 0.509 88 F N -0.491 119.446 119.950 -0.021 0.000 2.983 88 F HA -0.276 4.258 4.527 0.011 0.000 0.288 88 F C 1.060 176.867 175.800 0.011 0.000 0.980 88 F CA 0.901 58.885 58.000 -0.027 0.000 0.965 88 F CB -1.874 37.108 39.000 -0.030 0.000 0.967 88 F HN 0.597 nan 8.300 nan 0.000 0.800 89 E N 0.000 120.261 120.200 0.101 0.000 2.725 89 E HA 0.000 4.358 4.350 0.013 0.000 0.291 89 E CA 0.000 56.444 56.400 0.074 0.000 0.976 89 E CB 0.000 29.732 29.700 0.053 0.000 0.812 89 E HN 0.000 nan 8.360 nan 0.000 0.440