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_H DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDNDGDGECD FQEFMAFVAM VTTACHEFFE 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 0.000 176.306 176.300 0.011 0.000 1.140 0 M CA 0.000 55.307 55.300 0.011 0.000 0.988 0 M CB 0.000 32.609 32.600 0.014 0.000 1.302 1 S N 1.052 116.757 115.700 0.009 0.000 2.617 1 S HA 0.311 4.780 4.470 -0.002 0.000 0.259 1 S C 0.864 175.471 174.600 0.011 0.000 1.301 1 S CA -0.191 58.014 58.200 0.008 0.000 0.984 1 S CB 1.081 64.284 63.200 0.005 0.000 0.954 1 S HN 0.652 nan 8.310 nan 0.000 0.572 2 E N -0.100 120.106 120.200 0.010 0.000 2.153 2 E HA -0.098 4.251 4.350 -0.002 0.000 0.194 2 E C 1.766 178.375 176.600 0.014 0.000 0.988 2 E CA 0.639 57.047 56.400 0.013 0.000 0.811 2 E CB -0.593 29.114 29.700 0.011 0.000 0.746 2 E HN 0.623 nan 8.360 nan 0.000 0.466 3 L N 1.651 122.879 121.223 0.008 0.000 2.027 3 L HA -0.146 4.192 4.340 -0.002 0.000 0.206 3 L C 1.913 178.793 176.870 0.017 0.000 1.074 3 L CA 1.836 56.681 54.840 0.008 0.000 0.745 3 L CB -0.407 41.652 42.059 -0.001 0.000 0.898 3 L HN 0.000 nan 8.230 nan 0.000 0.433 4 E N -0.570 119.639 120.200 0.016 0.000 2.110 4 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 4 E C 2.118 178.735 176.600 0.027 0.000 0.988 4 E CA 1.347 57.759 56.400 0.020 0.000 0.804 4 E CB -0.097 29.612 29.700 0.016 0.000 0.745 4 E HN 0.498 nan 8.360 nan 0.000 0.458 5 K N 0.538 120.954 120.400 0.027 0.000 2.097 5 K HA -0.095 4.224 4.320 -0.002 0.000 0.205 5 K C 2.246 178.873 176.600 0.045 0.000 1.050 5 K CA 0.955 57.262 56.287 0.033 0.000 0.938 5 K CB -0.138 32.379 32.500 0.030 0.000 0.718 5 K HN 0.048 nan 8.250 nan 0.000 0.442 6 A N 1.674 124.520 122.820 0.044 0.000 1.883 6 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 6 A C 2.189 179.818 177.584 0.074 0.000 1.186 6 A CA 1.787 53.858 52.037 0.058 0.000 0.624 6 A CB -0.559 18.469 19.000 0.046 0.000 0.822 6 A HN 0.195 nan 8.150 nan 0.000 0.444 7 M N -0.658 118.980 119.600 0.064 0.000 2.080 7 M HA -0.162 4.317 4.480 -0.002 0.000 0.260 7 M C 2.085 178.438 176.300 0.088 0.000 1.068 7 M CA 1.694 57.044 55.300 0.084 0.000 1.109 7 M CB -0.580 32.058 32.600 0.063 0.000 1.342 7 M HN 0.261 nan 8.290 nan 0.000 0.405 8 V N 0.407 120.355 119.914 0.056 0.000 2.407 8 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 8 V C 2.647 178.775 176.094 0.056 0.000 1.055 8 V CA 1.893 64.216 62.300 0.038 0.000 1.049 8 V CB -1.428 30.413 31.823 0.030 0.000 0.662 8 V HN 0.535 nan 8.190 nan 0.000 0.455 9 A N -0.080 122.790 122.820 0.083 0.000 1.933 9 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 9 A C 2.227 179.910 177.584 0.165 0.000 1.175 9 A CA 1.734 53.836 52.037 0.107 0.000 0.628 9 A CB -0.483 18.579 19.000 0.104 0.000 0.814 9 A HN 0.524 nan 8.150 nan 0.000 0.444 10 L N -0.716 120.634 121.223 0.211 0.000 2.056 10 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 10 L C 2.480 179.606 176.870 0.427 0.000 1.078 10 L CA 1.096 56.161 54.840 0.374 0.000 0.749 10 L CB -0.530 41.750 42.059 0.369 0.000 0.901 10 L HN 0.369 nan 8.230 nan 0.000 0.433 11 I N 0.193 120.882 120.570 0.198 0.000 2.127 11 I HA -0.340 3.829 4.170 -0.002 0.000 0.241 11 I C 2.282 178.227 176.117 -0.286 0.000 1.075 11 I CA 1.809 63.004 61.300 -0.175 0.000 1.334 11 I CB -0.382 37.407 38.000 -0.351 0.000 1.040 11 I HN 0.319 nan 8.210 nan 0.000 0.405 12 D N 0.580 120.911 120.400 -0.115 0.000 2.104 12 D HA -0.208 4.431 4.640 -0.002 0.000 0.194 12 D C 2.195 178.556 176.300 0.102 0.000 0.994 12 D CA 1.419 55.411 54.000 -0.012 0.000 0.830 12 D CB -0.088 40.751 40.800 0.066 0.000 0.959 12 D HN 0.089 nan 8.370 nan 0.000 0.452 13 V N -0.477 119.538 119.914 0.168 0.000 2.407 13 V HA -0.174 3.945 4.120 -0.002 0.000 0.248 13 V C 2.056 178.269 176.094 0.199 0.000 1.055 13 V CA 1.957 64.397 62.300 0.233 0.000 1.049 13 V CB -0.678 31.311 31.823 0.278 0.000 0.662 13 V HN 0.353 nan 8.190 nan 0.000 0.455 14 F N 0.530 120.444 119.950 -0.060 0.000 2.134 14 F HA -0.199 4.327 4.527 -0.002 0.000 0.299 14 F C 2.384 178.216 175.800 0.054 0.000 1.097 14 F CA 2.332 60.215 58.000 -0.195 0.000 1.264 14 F CB -0.457 38.472 39.000 -0.118 0.000 1.001 14 F HN 0.357 nan 8.300 nan 0.000 0.479 15 H N 0.143 119.299 119.070 0.144 0.000 2.353 15 H HA -0.225 4.330 4.556 -0.002 0.000 0.298 15 H C 2.261 177.528 175.328 -0.102 0.000 1.103 15 H CA 1.865 57.922 56.048 0.015 0.000 1.293 15 H CB -0.979 28.811 29.762 0.047 0.000 1.372 15 H HN 0.468 nan 8.280 nan 0.000 0.501 16 Q N -0.363 119.479 119.800 0.071 0.000 2.084 16 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 16 Q C 1.486 177.303 176.000 -0.306 0.000 0.978 16 Q CA 1.578 57.314 55.803 -0.112 0.000 0.844 16 Q CB -0.009 28.684 28.738 -0.076 0.000 0.898 16 Q HN 0.488 nan 8.270 nan 0.000 0.426 17 Y N -0.265 119.935 120.300 -0.166 0.000 2.436 17 Y HA -0.005 4.544 4.550 -0.002 0.000 0.288 17 Y C 2.787 178.510 175.900 -0.295 0.000 1.112 17 Y CA 0.911 58.884 58.100 -0.211 0.000 1.220 17 Y CB 0.165 38.495 38.460 -0.216 0.000 1.073 17 Y HN 0.285 nan 8.280 nan 0.000 0.552 18 S N -0.844 114.658 115.700 -0.329 0.000 2.402 18 S HA -0.097 4.372 4.470 -0.002 0.000 0.229 18 S C 2.149 176.611 174.600 -0.230 0.000 1.021 18 S CA 1.063 59.020 58.200 -0.406 0.000 0.974 18 S CB -0.946 61.811 63.200 -0.739 0.000 0.800 18 S HN 0.388 nan 8.310 nan 0.000 0.484 19 G N 1.138 109.818 108.800 -0.200 0.000 2.848 19 G HA2 0.051 4.010 3.960 -0.002 0.000 0.208 19 G HA3 0.051 4.010 3.960 -0.002 0.000 0.208 19 G C 1.516 176.329 174.900 -0.146 0.000 1.152 19 G CA -0.217 44.779 45.100 -0.174 0.000 0.789 19 G HN 0.526 nan 8.290 nan 0.000 0.531 20 R N 0.007 120.425 120.500 -0.138 0.000 2.073 20 R HA 0.116 4.455 4.340 -0.002 0.000 0.229 20 R C 0.323 176.574 176.300 -0.081 0.000 1.120 20 R CA 0.843 56.876 56.100 -0.112 0.000 0.967 20 R CB 0.074 30.311 30.300 -0.106 0.000 0.862 20 R HN 0.398 nan 8.270 nan 0.000 0.436 21 E N -1.300 118.857 120.200 -0.072 0.000 2.429 21 E HA 0.384 4.733 4.350 -0.002 0.000 0.276 21 E C -0.189 176.379 176.600 -0.054 0.000 0.953 21 E CA -0.413 55.954 56.400 -0.054 0.000 0.787 21 E CB 1.974 31.652 29.700 -0.037 0.000 1.307 21 E HN 0.151 nan 8.360 nan 0.000 0.458 22 G N 2.061 110.837 108.800 -0.041 0.000 2.627 22 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.312 22 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.312 22 G C -0.070 174.806 174.900 -0.039 0.000 1.299 22 G CA 0.498 45.580 45.100 -0.030 0.000 0.989 22 G HN 0.715 nan 8.290 nan 0.000 0.547 23 D N 1.088 121.478 120.400 -0.017 0.000 2.502 23 D HA 0.103 4.742 4.640 -0.002 0.000 0.249 23 D C 1.607 177.865 176.300 -0.071 0.000 1.188 23 D CA 0.037 54.034 54.000 -0.005 0.000 0.890 23 D CB 0.601 41.433 40.800 0.053 0.000 1.140 23 D HN 0.311 nan 8.370 nan 0.000 0.505 24 K N 3.060 123.345 120.400 -0.191 0.000 2.486 24 K HA -0.068 4.251 4.320 -0.002 0.000 0.194 24 K C 0.891 177.262 176.600 -0.383 0.000 1.033 24 K CA 0.676 56.765 56.287 -0.330 0.000 1.004 24 K CB -0.006 32.238 32.500 -0.426 0.000 0.798 24 K HN 0.605 nan 8.250 nan 0.000 0.495 25 H N -0.261 118.849 119.070 0.067 0.000 2.652 25 H HA 0.284 4.839 4.556 -0.002 0.000 0.274 25 H C -0.150 175.361 175.328 0.306 0.000 1.021 25 H CA 0.005 56.171 56.048 0.197 0.000 1.187 25 H CB 0.916 30.785 29.762 0.179 0.000 1.505 25 H HN 0.005 nan 8.280 nan 0.000 0.530 26 K N 0.930 121.458 120.400 0.213 0.000 2.477 26 K HA 0.463 4.781 4.320 -0.002 0.000 0.255 26 K C -0.822 175.771 176.600 -0.012 0.000 0.952 26 K CA -0.763 55.659 56.287 0.224 0.000 0.826 26 K CB 2.845 35.463 32.500 0.197 0.000 1.331 26 K HN -0.107 nan 8.250 nan 0.000 0.437 27 L N 3.404 124.618 121.223 -0.015 0.000 2.260 27 L HA 0.279 4.618 4.340 -0.002 0.000 0.289 27 L C 0.293 177.158 176.870 -0.009 0.000 1.057 27 L CA -0.492 54.301 54.840 -0.078 0.000 0.811 27 L CB 0.316 42.329 42.059 -0.077 0.000 1.184 27 L HN 0.566 nan 8.230 nan 0.000 0.429 28 K N 2.790 123.179 120.400 -0.019 0.000 2.118 28 K HA 0.297 4.616 4.320 -0.002 0.000 0.240 28 K C 0.504 177.094 176.600 -0.017 0.000 1.035 28 K CA -0.733 55.550 56.287 -0.007 0.000 0.899 28 K CB 1.088 33.584 32.500 -0.007 0.000 1.085 28 K HN 0.283 nan 8.250 nan 0.000 0.498 29 K N 0.416 120.808 120.400 -0.015 0.000 2.044 29 K HA -0.210 4.109 4.320 -0.002 0.000 0.210 29 K C 2.298 178.884 176.600 -0.022 0.000 1.049 29 K CA 2.346 58.619 56.287 -0.023 0.000 0.927 29 K CB -0.402 32.088 32.500 -0.017 0.000 0.713 29 K HN 0.795 nan 8.250 nan 0.000 0.443 30 S N 1.294 116.987 115.700 -0.012 0.000 2.370 30 S HA -0.205 4.264 4.470 -0.002 0.000 0.226 30 S C 1.854 176.458 174.600 0.006 0.000 1.033 30 S CA 1.375 59.572 58.200 -0.003 0.000 1.011 30 S CB -0.365 62.835 63.200 0.000 0.000 0.852 30 S HN 0.339 nan 8.310 nan 0.000 0.457 31 E N 0.799 121.001 120.200 0.004 0.000 2.150 31 E HA -0.015 4.334 4.350 -0.002 0.000 0.193 31 E C 2.025 178.611 176.600 -0.023 0.000 0.985 31 E CA 0.986 57.406 56.400 0.034 0.000 0.814 31 E CB -0.269 29.433 29.700 0.003 0.000 0.752 31 E HN 0.463 nan 8.360 nan 0.000 0.466 32 L N 1.530 122.717 121.223 -0.060 0.000 2.072 32 L HA -0.118 4.221 4.340 -0.002 0.000 0.205 32 L C 2.127 178.937 176.870 -0.099 0.000 1.079 32 L CA 1.782 56.563 54.840 -0.099 0.000 0.752 32 L CB -0.206 41.791 42.059 -0.103 0.000 0.906 32 L HN -0.124 nan 8.230 nan 0.000 0.436 33 K N -0.690 119.674 120.400 -0.061 0.000 2.032 33 K HA -0.200 4.119 4.320 -0.002 0.000 0.209 33 K C 1.967 178.542 176.600 -0.042 0.000 1.048 33 K CA 1.615 57.878 56.287 -0.040 0.000 0.927 33 K CB -0.018 32.471 32.500 -0.019 0.000 0.712 33 K HN 0.327 nan 8.250 nan 0.000 0.441 34 E N 0.986 121.170 120.200 -0.028 0.000 2.072 34 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 34 E C 2.028 178.520 176.600 -0.179 0.000 0.985 34 E CA 0.762 57.166 56.400 0.006 0.000 0.801 34 E CB -0.302 29.505 29.700 0.179 0.000 0.750 34 E HN 0.368 nan 8.360 nan 0.000 0.452 35 L N 0.465 121.378 121.223 -0.517 0.000 2.017 35 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 35 L C 2.356 179.051 176.870 -0.291 0.000 1.073 35 L CA 1.085 55.382 54.840 -0.905 0.000 0.745 35 L CB -0.175 41.387 42.059 -0.828 0.000 0.894 35 L HN 0.055 nan 8.230 nan 0.000 0.432 36 I N 0.210 120.716 120.570 -0.106 0.000 2.226 36 I HA -0.345 3.824 4.170 -0.002 0.000 0.245 36 I C 2.014 178.130 176.117 -0.002 0.000 1.100 36 I CA 2.016 63.337 61.300 0.034 0.000 1.374 36 I CB -0.392 37.656 38.000 0.079 0.000 1.057 36 I HN 0.408 nan 8.210 nan 0.000 0.413 37 N N 0.339 119.023 118.700 -0.028 0.000 2.331 37 N HA -0.111 4.628 4.740 -0.002 0.000 0.180 37 N C 1.347 176.842 175.510 -0.026 0.000 1.019 37 N CA 0.699 53.737 53.050 -0.020 0.000 0.881 37 N CB 0.049 38.531 38.487 -0.009 0.000 0.972 37 N HN 0.333 nan 8.380 nan 0.000 0.435 38 N N 0.341 119.029 118.700 -0.020 0.000 2.415 38 N HA 0.002 4.740 4.740 -0.002 0.000 0.174 38 N C 0.779 176.299 175.510 0.018 0.000 1.048 38 N CA 0.785 53.850 53.050 0.025 0.000 0.895 38 N CB 0.348 38.918 38.487 0.138 0.000 1.036 38 N HN 0.238 nan 8.380 nan 0.000 0.449 39 E N -0.247 119.946 120.200 -0.012 0.000 2.514 39 E HA 0.244 4.593 4.350 -0.002 0.000 0.215 39 E C 0.623 177.230 176.600 0.012 0.000 0.946 39 E CA 0.066 56.480 56.400 0.024 0.000 1.038 39 E CB 1.023 30.752 29.700 0.047 0.000 1.069 39 E HN 0.217 nan 8.360 nan 0.000 0.503 40 L N 1.743 122.966 121.223 -0.001 0.000 3.202 40 L HA 0.136 4.475 4.340 -0.002 0.000 0.278 40 L C 1.612 178.447 176.870 -0.058 0.000 1.268 40 L CA 0.055 54.900 54.840 0.008 0.000 1.034 40 L CB 0.412 42.542 42.059 0.118 0.000 1.407 40 L HN -0.039 nan 8.230 nan 0.000 0.581 41 S N -1.699 113.907 115.700 -0.156 0.000 2.442 41 S HA -0.156 4.313 4.470 -0.002 0.000 0.236 41 S C 1.554 175.948 174.600 -0.343 0.000 1.007 41 S CA 0.843 58.895 58.200 -0.246 0.000 0.965 41 S CB -0.340 62.667 63.200 -0.322 0.000 0.773 41 S HN 0.497 nan 8.310 nan 0.000 0.504 42 H N -0.902 118.042 119.070 -0.209 0.000 2.563 42 H HA 0.273 4.828 4.556 -0.002 0.000 0.264 42 H C 0.464 175.765 175.328 -0.044 0.000 0.957 42 H CA 0.502 56.414 56.048 -0.227 0.000 1.173 42 H CB 0.068 29.580 29.762 -0.417 0.000 1.420 42 H HN 0.489 nan 8.280 nan 0.000 0.551 43 F N -0.001 119.986 119.950 0.061 0.000 2.740 43 F HA 0.311 4.837 4.527 -0.002 0.000 0.304 43 F C 0.600 176.399 175.800 -0.000 0.000 1.098 43 F CA -0.049 57.960 58.000 0.016 0.000 1.258 43 F CB 0.712 39.712 39.000 -0.001 0.000 1.061 43 F HN -0.137 nan 8.300 nan 0.000 0.598 44 L N 0.184 121.511 121.223 0.172 0.000 2.401 44 L HA 0.359 4.698 4.340 -0.002 0.000 0.266 44 L C -0.061 176.846 176.870 0.062 0.000 0.991 44 L CA -0.908 53.999 54.840 0.111 0.000 0.818 44 L CB 2.472 44.612 42.059 0.134 0.000 1.321 44 L HN -0.170 nan 8.230 nan 0.000 0.413 45 E N 1.930 122.162 120.200 0.052 0.000 2.502 45 E HA -0.047 4.302 4.350 -0.002 0.000 0.261 45 E C -0.200 176.414 176.600 0.024 0.000 0.974 45 E CA 0.286 56.704 56.400 0.030 0.000 0.936 45 E CB 0.760 30.478 29.700 0.030 0.000 0.926 45 E HN 0.409 nan 8.360 nan 0.000 0.459 46 E N 2.469 122.672 120.200 0.005 0.000 2.442 46 E HA -0.043 4.306 4.350 -0.002 0.000 0.262 46 E C -0.531 176.075 176.600 0.010 0.000 1.004 46 E CA -0.016 56.384 56.400 0.001 0.000 0.928 46 E CB 0.515 30.209 29.700 -0.010 0.000 0.937 46 E HN 0.340 nan 8.360 nan 0.000 0.446 47 I N 5.265 125.841 120.570 0.010 0.000 2.312 47 I HA 0.068 4.237 4.170 -0.002 0.000 0.291 47 I C 0.995 177.115 176.117 0.004 0.000 1.031 47 I CA -0.025 61.280 61.300 0.009 0.000 1.293 47 I CB 0.918 38.923 38.000 0.008 0.000 1.403 47 I HN 0.499 nan 8.210 nan 0.000 0.484 48 K N 4.128 124.530 120.400 0.004 0.000 2.399 48 K HA 0.225 4.544 4.320 -0.002 0.000 0.196 48 K C -0.025 176.576 176.600 0.002 0.000 1.103 48 K CA 0.023 56.311 56.287 0.002 0.000 0.986 48 K CB 0.678 33.179 32.500 0.002 0.000 0.952 48 K HN 0.468 nan 8.250 nan 0.000 0.541 49 E N 1.406 121.608 120.200 0.003 0.000 2.191 49 E HA 0.070 4.419 4.350 -0.002 0.000 0.274 49 E C 0.316 176.917 176.600 0.001 0.000 0.948 49 E CA -0.221 56.180 56.400 0.002 0.000 0.802 49 E CB 2.061 31.764 29.700 0.003 0.000 1.137 49 E HN -0.055 nan 8.360 nan 0.000 0.397 50 Q N 2.083 121.883 119.800 -0.000 0.000 2.124 50 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 50 Q C 1.385 177.384 176.000 -0.002 0.000 0.977 50 Q CA 1.647 57.449 55.803 -0.002 0.000 0.850 50 Q CB 0.170 28.907 28.738 -0.002 0.000 0.901 50 Q HN 0.483 nan 8.270 nan 0.000 0.429 51 E N -0.723 119.478 120.200 0.000 0.000 2.086 51 E HA -0.211 4.138 4.350 -0.002 0.000 0.200 51 E C 1.919 178.520 176.600 0.002 0.000 1.012 51 E CA 1.767 58.167 56.400 0.002 0.000 0.812 51 E CB -0.124 29.578 29.700 0.003 0.000 0.743 51 E HN 0.285 nan 8.360 nan 0.000 0.453 52 V N 0.663 120.579 119.914 0.003 0.000 2.270 52 V HA -0.181 3.938 4.120 -0.002 0.000 0.245 52 V C 2.394 178.488 176.094 -0.001 0.000 1.043 52 V CA 1.368 63.671 62.300 0.005 0.000 1.014 52 V CB -0.358 31.471 31.823 0.010 0.000 0.645 52 V HN 0.129 nan 8.190 nan 0.000 0.447 53 V N 0.272 120.181 119.914 -0.007 0.000 2.515 53 V HA -0.217 3.902 4.120 -0.002 0.000 0.250 53 V C 2.199 178.279 176.094 -0.023 0.000 1.058 53 V CA 2.231 64.519 62.300 -0.021 0.000 1.064 53 V CB -0.488 31.321 31.823 -0.024 0.000 0.675 53 V HN 0.607 nan 8.190 nan 0.000 0.461 54 D N -0.041 120.351 120.400 -0.013 0.000 2.117 54 D HA -0.202 4.437 4.640 -0.002 0.000 0.197 54 D C 2.113 178.407 176.300 -0.010 0.000 0.987 54 D CA 1.527 55.521 54.000 -0.011 0.000 0.829 54 D CB -0.166 40.631 40.800 -0.005 0.000 0.961 54 D HN 0.383 nan 8.370 nan 0.000 0.460 55 K N 0.631 121.028 120.400 -0.006 0.000 2.097 55 K HA -0.049 4.270 4.320 -0.002 0.000 0.205 55 K C 1.908 178.505 176.600 -0.005 0.000 1.050 55 K CA 0.500 56.786 56.287 -0.001 0.000 0.938 55 K CB -0.194 32.310 32.500 0.006 0.000 0.718 55 K HN -0.077 nan 8.250 nan 0.000 0.442 56 V N 0.713 120.617 119.914 -0.016 0.000 2.307 56 V HA -0.236 3.883 4.120 -0.002 0.000 0.245 56 V C 2.326 178.379 176.094 -0.068 0.000 1.045 56 V CA 1.996 64.273 62.300 -0.038 0.000 1.024 56 V CB -0.450 31.332 31.823 -0.068 0.000 0.651 56 V HN 0.422 nan 8.190 nan 0.000 0.449 57 M N 0.335 119.896 119.600 -0.066 0.000 2.108 57 M HA -0.192 4.287 4.480 -0.002 0.000 0.261 57 M C 2.059 178.344 176.300 -0.025 0.000 1.066 57 M CA 2.059 57.326 55.300 -0.055 0.000 1.107 57 M CB -0.649 31.928 32.600 -0.038 0.000 1.356 57 M HN 0.439 nan 8.290 nan 0.000 0.406 58 E N -1.234 118.958 120.200 -0.014 0.000 2.058 58 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 58 E C 1.596 178.198 176.600 0.002 0.000 0.997 58 E CA 2.062 58.460 56.400 -0.002 0.000 0.801 58 E CB -0.160 29.540 29.700 0.001 0.000 0.746 58 E HN 0.580 nan 8.360 nan 0.000 0.450 59 T N 1.542 116.098 114.554 0.003 0.000 2.652 59 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 59 T C 1.869 176.579 174.700 0.015 0.000 1.039 59 T CA 1.414 63.523 62.100 0.014 0.000 1.153 59 T CB -0.203 68.681 68.868 0.028 0.000 0.863 59 T HN 0.184 nan 8.240 nan 0.000 0.428 60 L N 0.714 121.937 121.223 -0.000 0.000 2.201 60 L HA 0.029 4.368 4.340 -0.002 0.000 0.212 60 L C 1.173 178.051 176.870 0.014 0.000 1.105 60 L CA 0.667 55.509 54.840 0.004 0.000 0.775 60 L CB -0.466 41.563 42.059 -0.050 0.000 0.913 60 L HN 0.199 nan 8.230 nan 0.000 0.440 61 D N 0.545 120.951 120.400 0.010 0.000 2.508 61 D HA -0.002 4.637 4.640 -0.002 0.000 0.224 61 D C 0.938 177.251 176.300 0.021 0.000 1.171 61 D CA 0.016 54.028 54.000 0.020 0.000 1.006 61 D CB 0.115 40.925 40.800 0.017 0.000 1.073 61 D HN 0.013 nan 8.370 nan 0.000 0.513 62 N N 1.830 120.543 118.700 0.023 0.000 2.459 62 N HA -0.103 4.636 4.740 -0.002 0.000 0.181 62 N C 0.711 176.234 175.510 0.021 0.000 1.046 62 N CA 0.597 53.659 53.050 0.019 0.000 0.904 62 N CB 0.210 38.707 38.487 0.017 0.000 0.964 62 N HN 0.561 nan 8.380 nan 0.000 0.444 63 D N -1.303 119.113 120.400 0.026 0.000 2.369 63 D HA 0.146 4.785 4.640 -0.002 0.000 0.211 63 D C 1.132 177.447 176.300 0.025 0.000 1.077 63 D CA 0.253 54.268 54.000 0.026 0.000 0.842 63 D CB -0.220 40.599 40.800 0.032 0.000 0.947 63 D HN 0.101 nan 8.370 nan 0.000 0.509 64 G N 1.847 110.661 108.800 0.024 0.000 2.143 64 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.248 64 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.248 64 G C 0.587 175.500 174.900 0.023 0.000 0.991 64 G CA 0.556 45.668 45.100 0.020 0.000 0.689 64 G HN 0.554 nan 8.290 nan 0.000 0.522 65 D N -0.219 120.199 120.400 0.030 0.000 2.340 65 D HA 0.334 4.973 4.640 -0.002 0.000 0.220 65 D C 1.847 178.165 176.300 0.030 0.000 1.039 65 D CA 0.717 54.736 54.000 0.032 0.000 0.866 65 D CB -0.617 40.208 40.800 0.042 0.000 0.913 65 D HN 1.563 nan 8.370 nan 0.000 0.523 66 G N -0.193 108.623 108.800 0.026 0.000 2.179 66 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.260 66 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.260 66 G C 0.032 174.946 174.900 0.023 0.000 0.977 66 G CA 0.362 45.474 45.100 0.020 0.000 0.641 66 G HN 0.490 nan 8.290 nan 0.000 0.533 67 E N -1.193 119.031 120.200 0.039 0.000 2.320 67 E HA 0.540 4.889 4.350 -0.002 0.000 0.264 67 E C -0.719 175.928 176.600 0.079 0.000 0.923 67 E CA -0.639 55.793 56.400 0.053 0.000 0.796 67 E CB 2.207 31.948 29.700 0.068 0.000 1.262 67 E HN 0.258 nan 8.360 nan 0.000 0.428 68 C N 2.883 122.250 119.300 0.112 0.000 2.251 68 C HA 0.274 4.733 4.460 -0.002 0.000 0.323 68 C C -0.137 175.045 174.990 0.319 0.000 1.241 68 C CA -0.578 58.543 59.018 0.172 0.000 1.601 68 C CB -1.274 26.563 27.740 0.162 0.000 2.251 68 C HN 0.718 nan 8.230 nan 0.000 0.488 69 D N 2.918 123.478 120.400 0.267 0.000 2.447 69 D HA 0.069 4.708 4.640 -0.002 0.000 0.265 69 D C 0.780 177.166 176.300 0.143 0.000 1.250 69 D CA -0.740 53.456 54.000 0.326 0.000 1.046 69 D CB 0.107 41.031 40.800 0.207 0.000 1.095 69 D HN 0.407 nan 8.370 nan 0.000 0.555 70 F N -0.522 119.250 119.950 -0.297 0.000 2.186 70 F HA -0.078 4.448 4.527 -0.002 0.000 0.299 70 F C 2.464 178.145 175.800 -0.198 0.000 1.090 70 F CA 1.615 59.172 58.000 -0.739 0.000 1.307 70 F CB -0.159 38.401 39.000 -0.733 0.000 1.019 70 F HN 0.458 nan 8.300 nan 0.000 0.489 71 Q N 0.197 119.926 119.800 -0.119 0.000 2.079 71 Q HA -0.212 4.127 4.340 -0.002 0.000 0.200 71 Q C 2.066 177.988 176.000 -0.130 0.000 0.974 71 Q CA 1.966 57.700 55.803 -0.115 0.000 0.840 71 Q CB -0.160 28.580 28.738 0.004 0.000 0.898 71 Q HN 0.536 nan 8.270 nan 0.000 0.430 72 E N -0.224 119.950 120.200 -0.044 0.000 2.077 72 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 72 E C 1.696 178.308 176.600 0.021 0.000 0.989 72 E CA 1.192 57.596 56.400 0.006 0.000 0.800 72 E CB -0.245 29.491 29.700 0.060 0.000 0.746 72 E HN 0.355 nan 8.360 nan 0.000 0.452 73 F N 1.254 121.111 119.950 -0.154 0.000 2.095 73 F HA -0.244 4.282 4.527 -0.002 0.000 0.298 73 F C 2.134 177.823 175.800 -0.185 0.000 1.104 73 F CA 1.294 59.230 58.000 -0.107 0.000 1.232 73 F CB -0.042 38.900 39.000 -0.097 0.000 0.987 73 F HN -0.039 nan 8.300 nan 0.000 0.475 74 M N 0.510 119.775 119.600 -0.558 0.000 2.149 74 M HA -0.175 4.304 4.480 -0.002 0.000 0.261 74 M C 2.501 178.612 176.300 -0.314 0.000 1.064 74 M CA 1.617 56.606 55.300 -0.518 0.000 1.102 74 M CB -2.044 30.284 32.600 -0.453 0.000 1.369 74 M HN 0.346 nan 8.290 nan 0.000 0.408 75 A N -0.561 122.142 122.820 -0.196 0.000 1.902 75 A HA -0.194 4.124 4.320 -0.002 0.000 0.217 75 A C 2.088 179.625 177.584 -0.078 0.000 1.181 75 A CA 1.360 53.334 52.037 -0.106 0.000 0.623 75 A CB -0.999 17.974 19.000 -0.045 0.000 0.818 75 A HN 0.441 nan 8.150 nan 0.000 0.443 76 F N 0.724 120.534 119.950 -0.233 0.000 2.146 76 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 76 F C 2.173 177.808 175.800 -0.275 0.000 1.096 76 F CA 1.694 59.569 58.000 -0.209 0.000 1.275 76 F CB -0.466 38.423 39.000 -0.186 0.000 1.008 76 F HN 0.014 nan 8.300 nan 0.000 0.480 77 V N 0.774 120.353 119.914 -0.558 0.000 2.343 77 V HA -0.296 3.822 4.120 -0.002 0.000 0.247 77 V C 2.815 178.674 176.094 -0.391 0.000 1.051 77 V CA 1.794 63.734 62.300 -0.600 0.000 1.036 77 V CB -1.619 29.856 31.823 -0.581 0.000 0.654 77 V HN 0.490 nan 8.190 nan 0.000 0.451 78 A N -0.492 122.155 122.820 -0.289 0.000 1.883 78 A HA -0.283 4.036 4.320 -0.002 0.000 0.217 78 A C 2.242 179.714 177.584 -0.187 0.000 1.186 78 A CA 2.436 54.354 52.037 -0.199 0.000 0.624 78 A CB -0.511 18.401 19.000 -0.148 0.000 0.822 78 A HN 0.506 nan 8.150 nan 0.000 0.444 79 M N -0.899 118.587 119.600 -0.191 0.000 2.080 79 M HA -0.146 4.333 4.480 -0.002 0.000 0.260 79 M C 2.107 178.289 176.300 -0.197 0.000 1.068 79 M CA 1.605 56.816 55.300 -0.150 0.000 1.109 79 M CB -0.464 32.073 32.600 -0.105 0.000 1.342 79 M HN 0.252 nan 8.290 nan 0.000 0.405 80 V N -0.216 119.497 119.914 -0.335 0.000 2.379 80 V HA -0.203 3.916 4.120 -0.002 0.000 0.245 80 V C 2.288 178.223 176.094 -0.265 0.000 1.044 80 V CA 2.138 64.237 62.300 -0.335 0.000 1.036 80 V CB -0.948 30.562 31.823 -0.522 0.000 0.664 80 V HN 0.515 nan 8.190 nan 0.000 0.453 81 T N -0.544 113.861 114.554 -0.249 0.000 2.777 81 T HA -0.170 4.178 4.350 -0.002 0.000 0.266 81 T C 1.968 176.597 174.700 -0.118 0.000 1.040 81 T CA 1.934 63.917 62.100 -0.196 0.000 1.141 81 T CB -0.424 68.348 68.868 -0.159 0.000 0.868 81 T HN 0.514 nan 8.240 nan 0.000 0.444 82 T N 2.191 116.681 114.554 -0.107 0.000 2.759 82 T HA -0.068 4.281 4.350 -0.002 0.000 0.269 82 T C 2.409 177.116 174.700 0.011 0.000 1.042 82 T CA 1.194 63.273 62.100 -0.036 0.000 1.140 82 T CB -0.550 68.287 68.868 -0.052 0.000 0.864 82 T HN 0.451 nan 8.240 nan 0.000 0.455 83 A N 0.552 123.341 122.820 -0.051 0.000 1.902 83 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 83 A C 2.720 180.279 177.584 -0.042 0.000 1.181 83 A CA 1.411 53.424 52.037 -0.040 0.000 0.623 83 A CB -1.338 17.623 19.000 -0.065 0.000 0.818 83 A HN 0.620 nan 8.150 nan 0.000 0.443 84 C N -1.499 117.728 119.300 -0.121 0.000 2.413 84 C HA -0.152 4.307 4.460 -0.002 0.000 0.276 84 C C 2.597 177.623 174.990 0.061 0.000 1.236 84 C CA 1.205 60.117 59.018 -0.178 0.000 1.735 84 C CB -1.536 25.947 27.740 -0.429 0.000 2.031 84 C HN 0.738 nan 8.230 nan 0.000 0.474 85 H N 0.317 119.422 119.070 0.057 0.000 2.489 85 H HA -0.135 4.420 4.556 -0.001 0.000 0.293 85 H C 1.978 177.480 175.328 0.290 0.000 1.066 85 H CA 1.379 57.582 56.048 0.257 0.000 1.305 85 H CB -0.043 29.775 29.762 0.093 0.000 1.386 85 H HN 0.409 nan 8.280 nan 0.000 0.551 86 E N 0.264 120.530 120.200 0.109 0.000 2.273 86 E HA -0.186 4.163 4.350 -0.002 0.000 0.198 86 E C 1.682 178.260 176.600 -0.037 0.000 1.002 86 E CA 0.475 56.890 56.400 0.026 0.000 0.828 86 E CB -0.630 29.084 29.700 0.024 0.000 0.747 86 E HN 0.447 nan 8.360 nan 0.000 0.491 87 F N -0.764 119.039 119.950 -0.244 0.000 2.408 87 F HA -0.100 4.427 4.527 -0.001 0.000 0.300 87 F C 0.699 176.093 175.800 -0.677 0.000 1.090 87 F CA 0.951 58.656 58.000 -0.492 0.000 1.427 87 F CB 0.051 38.644 39.000 -0.678 0.000 1.070 87 F HN -0.009 nan 8.300 nan 0.000 0.549 88 F N -0.269 119.510 119.950 -0.285 0.000 2.708 88 F HA 0.268 4.794 4.527 -0.002 0.000 0.300 88 F C 0.779 176.405 175.800 -0.289 0.000 1.118 88 F CA -0.535 57.256 58.000 -0.348 0.000 1.307 88 F CB -0.341 38.434 39.000 -0.375 0.000 0.986 88 F HN -0.227 nan 8.300 nan 0.000 0.522 89 E N 0.000 120.123 120.200 -0.128 0.000 2.725 89 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 89 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 89 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 89 E HN 0.000 nan 8.360 nan 0.000 0.440