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 3lk1_1_A DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAVVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDSDGDGECD FQEFMAFVAM ITTACHEF 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 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.308 55.300 0.013 0.000 0.988 0 M CB 0.000 32.606 32.600 0.010 0.000 1.302 1 S N 0.920 116.628 115.700 0.014 0.000 2.593 1 S HA 0.377 4.893 4.470 0.076 0.000 0.269 1 S C 0.703 175.312 174.600 0.016 0.000 1.334 1 S CA 0.357 58.565 58.200 0.013 0.000 1.015 1 S CB 0.771 63.978 63.200 0.011 0.000 0.912 1 S HN 0.543 nan 8.310 nan 0.000 0.541 2 E N 0.765 120.974 120.200 0.014 0.000 2.153 2 E HA -0.084 4.311 4.350 0.076 0.000 0.194 2 E C 1.757 178.369 176.600 0.021 0.000 0.988 2 E CA 0.684 57.095 56.400 0.017 0.000 0.811 2 E CB -0.383 29.325 29.700 0.014 0.000 0.746 2 E HN 0.699 nan 8.360 nan 0.000 0.466 3 L N 0.836 122.069 121.223 0.018 0.000 2.027 3 L HA -0.194 4.192 4.340 0.076 0.000 0.206 3 L C 2.171 179.059 176.870 0.030 0.000 1.074 3 L CA 1.393 56.245 54.840 0.021 0.000 0.745 3 L CB -0.106 41.961 42.059 0.013 0.000 0.898 3 L HN 0.112 nan 8.230 nan 0.000 0.433 4 E N -0.307 119.910 120.200 0.028 0.000 2.110 4 E HA -0.246 4.149 4.350 0.076 0.000 0.193 4 E C 2.109 178.734 176.600 0.041 0.000 0.988 4 E CA 1.074 57.494 56.400 0.033 0.000 0.804 4 E CB 0.072 29.787 29.700 0.025 0.000 0.745 4 E HN 0.433 nan 8.360 nan 0.000 0.458 5 K N 0.452 120.874 120.400 0.038 0.000 2.097 5 K HA -0.113 4.252 4.320 0.076 0.000 0.206 5 K C 2.137 178.773 176.600 0.060 0.000 1.049 5 K CA 1.060 57.374 56.287 0.044 0.000 0.933 5 K CB -0.077 32.444 32.500 0.036 0.000 0.717 5 K HN 0.054 nan 8.250 nan 0.000 0.442 6 A N 0.914 123.769 122.820 0.059 0.000 1.898 6 A HA -0.090 4.276 4.320 0.076 0.000 0.216 6 A C 2.349 179.993 177.584 0.100 0.000 1.181 6 A CA 1.118 53.199 52.037 0.074 0.000 0.620 6 A CB -0.531 18.503 19.000 0.056 0.000 0.819 6 A HN 0.050 nan 8.150 nan 0.000 0.442 7 V N 0.458 120.426 119.914 0.090 0.000 2.287 7 V HA -0.268 3.898 4.120 0.076 0.000 0.248 7 V C 2.798 178.976 176.094 0.140 0.000 1.053 7 V CA 2.167 64.536 62.300 0.116 0.000 1.027 7 V CB -0.992 30.884 31.823 0.088 0.000 0.646 7 V HN 0.610 nan 8.190 nan 0.000 0.447 8 V N -0.629 119.348 119.914 0.104 0.000 2.427 8 V HA -0.133 4.033 4.120 0.076 0.000 0.248 8 V C 2.459 178.632 176.094 0.132 0.000 1.051 8 V CA 1.927 64.287 62.300 0.099 0.000 1.048 8 V CB -1.318 30.543 31.823 0.063 0.000 0.666 8 V HN 0.386 nan 8.190 nan 0.000 0.456 9 A N 0.826 123.727 122.820 0.135 0.000 1.902 9 A HA -0.044 4.322 4.320 0.076 0.000 0.217 9 A C 2.241 179.969 177.584 0.240 0.000 1.181 9 A CA 2.149 54.281 52.037 0.159 0.000 0.623 9 A CB -0.711 18.368 19.000 0.132 0.000 0.818 9 A HN 0.602 nan 8.150 nan 0.000 0.443 10 L N -0.564 120.829 121.223 0.283 0.000 2.012 10 L HA -0.214 4.172 4.340 0.076 0.000 0.210 10 L C 2.505 179.714 176.870 0.565 0.000 1.073 10 L CA 1.494 56.603 54.840 0.450 0.000 0.748 10 L CB -0.568 41.736 42.059 0.408 0.000 0.891 10 L HN 0.385 nan 8.230 nan 0.000 0.431 11 I N -0.330 120.495 120.570 0.424 0.000 2.179 11 I HA -0.302 3.913 4.170 0.076 0.000 0.242 11 I C 2.315 178.661 176.117 0.383 0.000 1.088 11 I CA 1.460 62.953 61.300 0.321 0.000 1.357 11 I CB -0.410 37.645 38.000 0.091 0.000 1.051 11 I HN 0.301 nan 8.210 nan 0.000 0.409 12 D N 0.853 121.404 120.400 0.252 0.000 2.092 12 D HA -0.152 4.534 4.640 0.076 0.000 0.193 12 D C 2.130 178.568 176.300 0.230 0.000 0.994 12 D CA 1.457 55.574 54.000 0.194 0.000 0.828 12 D CB 0.011 40.889 40.800 0.131 0.000 0.963 12 D HN 0.092 nan 8.370 nan 0.000 0.450 13 V N 0.280 120.351 119.914 0.261 0.000 2.453 13 V HA -0.125 4.041 4.120 0.076 0.000 0.247 13 V C 2.227 178.455 176.094 0.223 0.000 1.048 13 V CA 1.383 63.840 62.300 0.262 0.000 1.049 13 V CB -0.778 31.215 31.823 0.282 0.000 0.672 13 V HN 0.196 nan 8.190 nan 0.000 0.457 14 F N 1.529 121.466 119.950 -0.021 0.000 2.065 14 F HA -0.285 4.283 4.527 0.068 0.000 0.298 14 F C 2.394 178.089 175.800 -0.176 0.000 1.112 14 F CA 2.479 60.285 58.000 -0.324 0.000 1.212 14 F CB -0.468 38.329 39.000 -0.337 0.000 0.975 14 F HN 0.265 nan 8.300 nan 0.000 0.476 15 H N -0.679 118.436 119.070 0.075 0.000 2.495 15 H HA -0.056 4.541 4.556 0.069 0.000 0.287 15 H C 2.150 177.400 175.328 -0.130 0.000 1.033 15 H CA 1.372 57.391 56.048 -0.048 0.000 1.307 15 H CB -0.286 29.511 29.762 0.057 0.000 1.401 15 H HN 0.437 nan 8.280 nan 0.000 0.555 16 Q N -0.731 119.072 119.800 0.004 0.000 2.170 16 Q HA -0.168 4.218 4.340 0.076 0.000 0.203 16 Q C 1.071 176.866 176.000 -0.341 0.000 0.976 16 Q CA 1.428 57.143 55.803 -0.147 0.000 0.858 16 Q CB 0.100 28.753 28.738 -0.142 0.000 0.907 16 Q HN 0.597 nan 8.270 nan 0.000 0.433 17 Y N -0.984 119.186 120.300 -0.217 0.000 2.396 17 Y HA -0.069 4.523 4.550 0.071 0.000 0.292 17 Y C 2.750 178.449 175.900 -0.335 0.000 1.128 17 Y CA 0.933 58.883 58.100 -0.250 0.000 1.194 17 Y CB -0.035 38.273 38.460 -0.253 0.000 1.124 17 Y HN 0.115 nan 8.280 nan 0.000 0.543 18 S N -0.652 114.793 115.700 -0.426 0.000 2.423 18 S HA -0.089 4.427 4.470 0.076 0.000 0.231 18 S C 2.067 176.511 174.600 -0.261 0.000 1.014 18 S CA 1.132 59.039 58.200 -0.488 0.000 0.965 18 S CB -0.882 61.749 63.200 -0.949 0.000 0.785 18 S HN 0.390 nan 8.310 nan 0.000 0.495 19 G N 0.686 109.358 108.800 -0.213 0.000 2.920 19 G HA2 0.118 4.123 3.960 0.076 0.000 0.208 19 G HA3 0.118 4.123 3.960 0.076 0.000 0.208 19 G C 1.482 176.305 174.900 -0.129 0.000 1.159 19 G CA -0.275 44.733 45.100 -0.154 0.000 0.784 19 G HN 0.485 nan 8.290 nan 0.000 0.535 20 R N -0.064 120.356 120.500 -0.132 0.000 2.062 20 R HA 0.098 4.483 4.340 0.076 0.000 0.231 20 R C 0.337 176.591 176.300 -0.077 0.000 1.136 20 R CA 0.988 57.024 56.100 -0.107 0.000 0.948 20 R CB 0.058 30.295 30.300 -0.104 0.000 0.845 20 R HN 0.353 nan 8.270 nan 0.000 0.430 21 E N -1.620 118.539 120.200 -0.069 0.000 2.383 21 E HA 0.349 4.745 4.350 0.076 0.000 0.275 21 E C -0.267 176.307 176.600 -0.042 0.000 0.918 21 E CA -0.292 56.079 56.400 -0.048 0.000 0.764 21 E CB 2.187 31.866 29.700 -0.035 0.000 1.252 21 E HN 0.250 nan 8.360 nan 0.000 0.449 22 G N 2.633 111.416 108.800 -0.028 0.000 2.614 22 G HA2 -0.322 3.684 3.960 0.076 0.000 0.303 22 G HA3 -0.322 3.684 3.960 0.076 0.000 0.303 22 G C -0.051 174.840 174.900 -0.016 0.000 1.270 22 G CA 0.403 45.494 45.100 -0.016 0.000 0.988 22 G HN 0.692 nan 8.290 nan 0.000 0.551 23 D N 1.247 121.649 120.400 0.003 0.000 2.472 23 D HA 0.091 4.777 4.640 0.076 0.000 0.248 23 D C 1.533 177.820 176.300 -0.022 0.000 1.174 23 D CA 0.332 54.346 54.000 0.023 0.000 0.883 23 D CB 0.471 41.310 40.800 0.066 0.000 1.149 23 D HN 0.459 nan 8.370 nan 0.000 0.488 24 K N 2.606 122.954 120.400 -0.086 0.000 2.487 24 K HA -0.039 4.327 4.320 0.076 0.000 0.192 24 K C 0.654 177.076 176.600 -0.297 0.000 1.027 24 K CA 0.360 56.516 56.287 -0.218 0.000 1.054 24 K CB 0.410 32.741 32.500 -0.281 0.000 0.824 24 K HN 0.499 nan 8.250 nan 0.000 0.510 25 H N -0.067 119.063 119.070 0.100 0.000 2.672 25 H HA 0.255 4.856 4.556 0.073 0.000 0.277 25 H C -0.301 175.189 175.328 0.270 0.000 1.074 25 H CA 0.084 56.255 56.048 0.206 0.000 1.173 25 H CB 0.774 30.658 29.762 0.203 0.000 1.558 25 H HN -0.029 nan 8.280 nan 0.000 0.539 26 K N 0.932 121.453 120.400 0.201 0.000 2.435 26 K HA 0.468 4.833 4.320 0.076 0.000 0.251 26 K C -0.815 175.782 176.600 -0.006 0.000 0.954 26 K CA -0.741 55.667 56.287 0.202 0.000 0.820 26 K CB 2.883 35.481 32.500 0.163 0.000 1.292 26 K HN -0.099 nan 8.250 nan 0.000 0.436 27 L N 3.528 124.750 121.223 -0.001 0.000 2.260 27 L HA 0.300 4.685 4.340 0.076 0.000 0.289 27 L C 0.418 177.278 176.870 -0.017 0.000 1.057 27 L CA -0.530 54.260 54.840 -0.082 0.000 0.811 27 L CB 0.480 42.486 42.059 -0.087 0.000 1.184 27 L HN 0.573 nan 8.230 nan 0.000 0.429 28 K N 2.921 123.305 120.400 -0.026 0.000 2.118 28 K HA 0.263 4.629 4.320 0.076 0.000 0.240 28 K C 0.457 177.046 176.600 -0.018 0.000 1.035 28 K CA -0.687 55.592 56.287 -0.013 0.000 0.899 28 K CB 1.045 33.538 32.500 -0.012 0.000 1.085 28 K HN 0.337 nan 8.250 nan 0.000 0.498 29 K N 0.296 120.686 120.400 -0.016 0.000 2.044 29 K HA -0.199 4.166 4.320 0.076 0.000 0.210 29 K C 2.332 178.921 176.600 -0.018 0.000 1.049 29 K CA 2.385 58.660 56.287 -0.021 0.000 0.927 29 K CB -0.304 32.185 32.500 -0.017 0.000 0.713 29 K HN 0.780 nan 8.250 nan 0.000 0.443 30 S N 0.905 116.599 115.700 -0.009 0.000 2.383 30 S HA -0.145 4.371 4.470 0.076 0.000 0.227 30 S C 1.813 176.421 174.600 0.014 0.000 1.026 30 S CA 1.013 59.214 58.200 0.001 0.000 0.981 30 S CB -0.205 62.996 63.200 0.003 0.000 0.818 30 S HN 0.302 nan 8.310 nan 0.000 0.472 31 E N 1.160 121.365 120.200 0.009 0.000 2.077 31 E HA -0.007 4.388 4.350 0.076 0.000 0.193 31 E C 2.117 178.710 176.600 -0.012 0.000 0.989 31 E CA 1.075 57.497 56.400 0.036 0.000 0.800 31 E CB -0.304 29.388 29.700 -0.014 0.000 0.746 31 E HN 0.420 nan 8.360 nan 0.000 0.452 32 L N 1.263 122.459 121.223 -0.045 0.000 2.017 32 L HA -0.222 4.164 4.340 0.076 0.000 0.208 32 L C 2.592 179.424 176.870 -0.063 0.000 1.073 32 L CA 1.453 56.255 54.840 -0.063 0.000 0.745 32 L CB -0.206 41.815 42.059 -0.063 0.000 0.894 32 L HN 0.089 nan 8.230 nan 0.000 0.432 33 K N -0.378 119.999 120.400 -0.039 0.000 2.032 33 K HA -0.215 4.150 4.320 0.076 0.000 0.209 33 K C 1.889 178.472 176.600 -0.029 0.000 1.048 33 K CA 1.504 57.777 56.287 -0.024 0.000 0.927 33 K CB 0.067 32.561 32.500 -0.010 0.000 0.712 33 K HN 0.294 nan 8.250 nan 0.000 0.441 34 E N 1.082 121.273 120.200 -0.015 0.000 2.077 34 E HA -0.209 4.186 4.350 0.076 0.000 0.193 34 E C 2.117 178.605 176.600 -0.187 0.000 0.989 34 E CA 0.811 57.226 56.400 0.025 0.000 0.800 34 E CB -0.397 29.427 29.700 0.208 0.000 0.746 34 E HN 0.366 nan 8.360 nan 0.000 0.452 35 L N 0.823 121.706 121.223 -0.567 0.000 1.990 35 L HA -0.216 4.170 4.340 0.076 0.000 0.213 35 L C 2.415 179.115 176.870 -0.283 0.000 1.072 35 L CA 1.360 55.647 54.840 -0.923 0.000 0.755 35 L CB -0.222 41.396 42.059 -0.735 0.000 0.889 35 L HN 0.062 nan 8.230 nan 0.000 0.432 36 I N -0.167 120.357 120.570 -0.077 0.000 2.179 36 I HA -0.342 3.874 4.170 0.076 0.000 0.242 36 I C 2.132 178.255 176.117 0.009 0.000 1.088 36 I CA 2.037 63.369 61.300 0.054 0.000 1.357 36 I CB -0.562 37.509 38.000 0.118 0.000 1.051 36 I HN 0.394 nan 8.210 nan 0.000 0.409 37 N N 0.669 119.362 118.700 -0.013 0.000 2.120 37 N HA -0.160 4.625 4.740 0.076 0.000 0.188 37 N C 1.488 176.993 175.510 -0.009 0.000 1.024 37 N CA 1.134 54.180 53.050 -0.006 0.000 0.852 37 N CB -0.058 38.430 38.487 0.002 0.000 1.003 37 N HN 0.364 nan 8.380 nan 0.000 0.424 38 N N 0.441 119.140 118.700 -0.002 0.000 2.336 38 N HA -0.026 4.759 4.740 0.076 0.000 0.177 38 N C 0.918 176.447 175.510 0.030 0.000 1.018 38 N CA 0.876 53.949 53.050 0.039 0.000 0.878 38 N CB 0.153 38.724 38.487 0.139 0.000 0.997 38 N HN 0.244 nan 8.380 nan 0.000 0.433 39 E N -0.107 120.094 120.200 0.001 0.000 2.473 39 E HA 0.235 4.631 4.350 0.076 0.000 0.204 39 E C 0.679 177.279 176.600 0.000 0.000 0.994 39 E CA 0.087 56.501 56.400 0.023 0.000 0.945 39 E CB 0.835 30.557 29.700 0.037 0.000 0.990 39 E HN 0.259 nan 8.360 nan 0.000 0.493 40 L N 1.479 122.697 121.223 -0.009 0.000 3.202 40 L HA 0.146 4.532 4.340 0.076 0.000 0.278 40 L C 1.528 178.366 176.870 -0.054 0.000 1.268 40 L CA 0.029 54.858 54.840 -0.019 0.000 1.034 40 L CB 0.392 42.498 42.059 0.078 0.000 1.407 40 L HN -0.055 nan 8.230 nan 0.000 0.581 41 S N -2.168 113.472 115.700 -0.100 0.000 2.442 41 S HA -0.187 4.329 4.470 0.076 0.000 0.236 41 S C 1.488 175.927 174.600 -0.268 0.000 1.007 41 S CA 1.052 59.151 58.200 -0.167 0.000 0.965 41 S CB -0.379 62.695 63.200 -0.210 0.000 0.773 41 S HN 0.544 nan 8.310 nan 0.000 0.504 42 H N -0.598 118.330 119.070 -0.237 0.000 2.535 42 H HA 0.311 4.914 4.556 0.078 0.000 0.273 42 H C 0.853 176.152 175.328 -0.049 0.000 0.983 42 H CA 1.073 56.979 56.048 -0.237 0.000 1.238 42 H CB 0.015 29.528 29.762 -0.414 0.000 1.412 42 H HN 0.418 nan 8.280 nan 0.000 0.562 43 F N -0.611 119.352 119.950 0.021 0.000 2.602 43 F HA 0.334 4.889 4.527 0.046 0.000 0.284 43 F C 0.258 176.021 175.800 -0.061 0.000 1.111 43 F CA -0.045 57.927 58.000 -0.046 0.000 1.405 43 F CB 0.393 39.357 39.000 -0.060 0.000 1.121 43 F HN -0.111 nan 8.300 nan 0.000 0.603 44 L N -0.118 121.193 121.223 0.147 0.000 2.408 44 L HA 0.342 4.727 4.340 0.076 0.000 0.268 44 L C -0.007 176.888 176.870 0.041 0.000 0.986 44 L CA -0.824 54.069 54.840 0.088 0.000 0.820 44 L CB 2.251 44.383 42.059 0.122 0.000 1.303 44 L HN -0.372 nan 8.230 nan 0.000 0.411 45 E N 1.210 121.426 120.200 0.028 0.000 2.452 45 E HA -0.052 4.344 4.350 0.076 0.000 0.261 45 E C -0.040 176.567 176.600 0.012 0.000 0.987 45 E CA -0.022 56.384 56.400 0.010 0.000 0.926 45 E CB 0.954 30.661 29.700 0.011 0.000 0.934 45 E HN 0.556 nan 8.360 nan 0.000 0.452 46 E N 1.677 121.875 120.200 -0.003 0.000 2.502 46 E HA -0.075 4.321 4.350 0.076 0.000 0.261 46 E C -0.232 176.371 176.600 0.005 0.000 0.974 46 E CA -0.038 56.361 56.400 -0.002 0.000 0.936 46 E CB 0.308 30.000 29.700 -0.013 0.000 0.926 46 E HN 0.442 nan 8.360 nan 0.000 0.459 47 I N 5.598 126.173 120.570 0.009 0.000 2.337 47 I HA 0.047 4.263 4.170 0.076 0.000 0.291 47 I C 0.982 177.100 176.117 0.003 0.000 1.046 47 I CA 0.215 61.519 61.300 0.007 0.000 1.324 47 I CB 0.754 38.758 38.000 0.007 0.000 1.409 47 I HN 0.551 nan 8.210 nan 0.000 0.494 48 K N 3.663 124.064 120.400 0.002 0.000 2.464 48 K HA 0.205 4.571 4.320 0.076 0.000 0.206 48 K C -0.048 176.552 176.600 -0.000 0.000 1.186 48 K CA -0.013 56.274 56.287 0.000 0.000 0.990 48 K CB 0.785 33.285 32.500 -0.000 0.000 1.003 48 K HN 0.460 nan 8.250 nan 0.000 0.562 49 E N 0.958 121.158 120.200 -0.000 0.000 2.195 49 E HA 0.063 4.459 4.350 0.076 0.000 0.271 49 E C 0.195 176.793 176.600 -0.003 0.000 0.923 49 E CA -0.205 56.194 56.400 -0.001 0.000 0.790 49 E CB 2.009 31.709 29.700 -0.000 0.000 1.155 49 E HN -0.072 nan 8.360 nan 0.000 0.402 50 Q N 2.256 122.054 119.800 -0.003 0.000 2.135 50 Q HA -0.222 4.164 4.340 0.076 0.000 0.204 50 Q C 1.558 177.554 176.000 -0.007 0.000 0.981 50 Q CA 2.337 58.137 55.803 -0.005 0.000 0.856 50 Q CB 0.038 28.773 28.738 -0.004 0.000 0.902 50 Q HN 0.679 nan 8.270 nan 0.000 0.425 51 E N -1.369 118.828 120.200 -0.005 0.000 2.204 51 E HA -0.129 4.266 4.350 0.076 0.000 0.195 51 E C 1.662 178.258 176.600 -0.007 0.000 0.990 51 E CA 1.338 57.735 56.400 -0.006 0.000 0.821 51 E CB -0.191 29.507 29.700 -0.004 0.000 0.750 51 E HN 0.229 nan 8.360 nan 0.000 0.477 52 V N 1.275 121.185 119.914 -0.006 0.000 2.346 52 V HA -0.196 3.970 4.120 0.076 0.000 0.244 52 V C 2.467 178.551 176.094 -0.015 0.000 1.037 52 V CA 1.194 63.490 62.300 -0.007 0.000 1.029 52 V CB -0.086 31.737 31.823 -0.000 0.000 0.663 52 V HN 0.186 nan 8.190 nan 0.000 0.454 53 V N 0.604 120.508 119.914 -0.016 0.000 2.250 53 V HA -0.340 3.825 4.120 0.076 0.000 0.250 53 V C 2.337 178.411 176.094 -0.032 0.000 1.060 53 V CA 2.495 64.780 62.300 -0.026 0.000 1.030 53 V CB -0.809 31.002 31.823 -0.019 0.000 0.643 53 V HN 0.545 nan 8.190 nan 0.000 0.445 54 D N -0.373 120.014 120.400 -0.023 0.000 2.104 54 D HA -0.189 4.497 4.640 0.076 0.000 0.194 54 D C 2.181 178.465 176.300 -0.027 0.000 0.994 54 D CA 1.586 55.573 54.000 -0.022 0.000 0.830 54 D CB -0.285 40.506 40.800 -0.014 0.000 0.959 54 D HN 0.338 nan 8.370 nan 0.000 0.452 55 K N 0.565 120.951 120.400 -0.024 0.000 2.057 55 K HA -0.075 4.290 4.320 0.076 0.000 0.207 55 K C 1.967 178.543 176.600 -0.040 0.000 1.049 55 K CA 0.638 56.911 56.287 -0.024 0.000 0.931 55 K CB -0.391 32.101 32.500 -0.015 0.000 0.714 55 K HN -0.055 nan 8.250 nan 0.000 0.440 56 V N 0.720 120.601 119.914 -0.056 0.000 2.261 56 V HA -0.271 3.895 4.120 0.076 0.000 0.246 56 V C 2.354 178.370 176.094 -0.129 0.000 1.047 56 V CA 2.083 64.321 62.300 -0.103 0.000 1.015 56 V CB -0.497 31.248 31.823 -0.129 0.000 0.642 56 V HN 0.428 nan 8.190 nan 0.000 0.446 57 M N 0.387 119.926 119.600 -0.101 0.000 2.108 57 M HA -0.217 4.308 4.480 0.076 0.000 0.261 57 M C 2.102 178.367 176.300 -0.059 0.000 1.066 57 M CA 2.169 57.420 55.300 -0.082 0.000 1.107 57 M CB -0.751 31.818 32.600 -0.053 0.000 1.356 57 M HN 0.465 nan 8.290 nan 0.000 0.406 58 E N -1.453 118.721 120.200 -0.044 0.000 2.085 58 E HA -0.207 4.189 4.350 0.076 0.000 0.194 58 E C 1.522 178.103 176.600 -0.031 0.000 0.994 58 E CA 1.924 58.307 56.400 -0.029 0.000 0.801 58 E CB -0.120 29.567 29.700 -0.021 0.000 0.743 58 E HN 0.592 nan 8.360 nan 0.000 0.453 59 T N 1.145 115.674 114.554 -0.042 0.000 2.777 59 T HA -0.061 4.335 4.350 0.076 0.000 0.266 59 T C 1.811 176.486 174.700 -0.042 0.000 1.040 59 T CA 0.992 63.070 62.100 -0.036 0.000 1.141 59 T CB -0.037 68.810 68.868 -0.035 0.000 0.868 59 T HN 0.175 nan 8.240 nan 0.000 0.444 60 L N 0.585 121.763 121.223 -0.076 0.000 2.375 60 L HA 0.151 4.537 4.340 0.076 0.000 0.215 60 L C 1.056 177.909 176.870 -0.028 0.000 1.108 60 L CA 0.445 55.242 54.840 -0.072 0.000 0.830 60 L CB -0.208 41.752 42.059 -0.165 0.000 0.959 60 L HN 0.144 nan 8.230 nan 0.000 0.457 61 D N -0.207 120.179 120.400 -0.023 0.000 2.619 61 D HA 0.040 4.726 4.640 0.076 0.000 0.224 61 D C 1.200 177.502 176.300 0.003 0.000 1.133 61 D CA 0.068 54.067 54.000 -0.001 0.000 1.017 61 D CB 0.586 41.386 40.800 -0.001 0.000 1.077 61 D HN -0.073 nan 8.370 nan 0.000 0.503 62 S N 1.632 117.336 115.700 0.006 0.000 2.382 62 S HA -0.194 4.322 4.470 0.076 0.000 0.228 62 S C 1.252 175.858 174.600 0.009 0.000 1.027 62 S CA 1.325 59.528 58.200 0.005 0.000 0.991 62 S CB -0.134 63.069 63.200 0.005 0.000 0.823 62 S HN 0.700 nan 8.310 nan 0.000 0.469 63 D N 0.251 120.660 120.400 0.015 0.000 2.339 63 D HA 0.239 4.925 4.640 0.076 0.000 0.217 63 D C 1.114 177.424 176.300 0.016 0.000 1.050 63 D CA 0.539 54.549 54.000 0.017 0.000 0.856 63 D CB -0.806 40.008 40.800 0.023 0.000 0.922 63 D HN 0.328 nan 8.370 nan 0.000 0.518 64 G N 1.904 110.712 108.800 0.014 0.000 2.249 64 G HA2 -0.306 3.699 3.960 0.076 0.000 0.273 64 G HA3 -0.306 3.699 3.960 0.076 0.000 0.273 64 G C 0.413 175.322 174.900 0.015 0.000 1.036 64 G CA 0.544 45.651 45.100 0.011 0.000 0.824 64 G HN 0.567 nan 8.290 nan 0.000 0.504 65 D N -1.008 119.404 120.400 0.021 0.000 2.340 65 D HA 0.364 5.050 4.640 0.076 0.000 0.217 65 D C 1.786 178.100 176.300 0.022 0.000 1.081 65 D CA 0.416 54.430 54.000 0.024 0.000 0.842 65 D CB -0.474 40.345 40.800 0.033 0.000 0.934 65 D HN 1.479 nan 8.370 nan 0.000 0.511 66 G N -0.289 108.521 108.800 0.017 0.000 2.179 66 G HA2 -0.273 3.732 3.960 0.076 0.000 0.260 66 G HA3 -0.273 3.732 3.960 0.076 0.000 0.260 66 G C 0.036 174.945 174.900 0.015 0.000 0.977 66 G CA 0.361 45.468 45.100 0.012 0.000 0.641 66 G HN 0.485 nan 8.290 nan 0.000 0.533 67 E N -1.369 118.848 120.200 0.029 0.000 2.410 67 E HA 0.526 4.922 4.350 0.076 0.000 0.269 67 E C -0.779 175.858 176.600 0.063 0.000 0.937 67 E CA -0.648 55.776 56.400 0.041 0.000 0.793 67 E CB 2.207 31.940 29.700 0.054 0.000 1.314 67 E HN 0.257 nan 8.360 nan 0.000 0.447 68 C N 2.835 122.189 119.300 0.090 0.000 2.239 68 C HA 0.307 4.813 4.460 0.076 0.000 0.323 68 C C -0.310 174.850 174.990 0.284 0.000 1.205 68 C CA -0.538 58.570 59.018 0.149 0.000 1.584 68 C CB -1.469 26.356 27.740 0.141 0.000 2.201 68 C HN 0.695 nan 8.230 nan 0.000 0.475 69 D N 2.860 123.403 120.400 0.239 0.000 2.451 69 D HA 0.121 4.807 4.640 0.076 0.000 0.259 69 D C 0.734 177.114 176.300 0.133 0.000 1.201 69 D CA -0.821 53.349 54.000 0.283 0.000 1.028 69 D CB 0.170 41.078 40.800 0.181 0.000 1.095 69 D HN 0.389 nan 8.370 nan 0.000 0.539 70 F N -0.121 119.657 119.950 -0.286 0.000 2.171 70 F HA -0.140 4.420 4.527 0.054 0.000 0.300 70 F C 2.142 177.815 175.800 -0.212 0.000 1.090 70 F CA 1.426 58.993 58.000 -0.722 0.000 1.293 70 F CB -0.063 38.497 39.000 -0.734 0.000 1.013 70 F HN 0.172 nan 8.300 nan 0.000 0.486 71 Q N 0.403 120.126 119.800 -0.129 0.000 2.079 71 Q HA -0.185 4.200 4.340 0.076 0.000 0.200 71 Q C 2.126 178.052 176.000 -0.122 0.000 0.974 71 Q CA 1.776 57.495 55.803 -0.140 0.000 0.840 71 Q CB -0.532 28.192 28.738 -0.022 0.000 0.898 71 Q HN 0.565 nan 8.270 nan 0.000 0.430 72 E N 0.060 120.240 120.200 -0.033 0.000 2.110 72 E HA -0.155 4.241 4.350 0.076 0.000 0.193 72 E C 1.672 178.304 176.600 0.054 0.000 0.988 72 E CA 0.725 57.134 56.400 0.016 0.000 0.804 72 E CB -0.208 29.526 29.700 0.056 0.000 0.745 72 E HN 0.204 nan 8.360 nan 0.000 0.458 73 F N 1.056 120.946 119.950 -0.101 0.000 2.134 73 F HA -0.209 4.351 4.527 0.055 0.000 0.299 73 F C 2.043 177.776 175.800 -0.112 0.000 1.097 73 F CA 1.223 59.213 58.000 -0.017 0.000 1.264 73 F CB -0.000 38.978 39.000 -0.037 0.000 1.001 73 F HN -0.034 nan 8.300 nan 0.000 0.479 74 M N 0.378 119.715 119.600 -0.438 0.000 2.159 74 M HA -0.121 4.405 4.480 0.076 0.000 0.263 74 M C 2.527 178.655 176.300 -0.287 0.000 1.063 74 M CA 1.548 56.567 55.300 -0.469 0.000 1.110 74 M CB -1.950 30.385 32.600 -0.441 0.000 1.374 74 M HN 0.320 nan 8.290 nan 0.000 0.411 75 A N -0.259 122.460 122.820 -0.169 0.000 1.933 75 A HA -0.202 4.164 4.320 0.076 0.000 0.218 75 A C 2.063 179.627 177.584 -0.034 0.000 1.175 75 A CA 1.309 53.296 52.037 -0.083 0.000 0.628 75 A CB -0.990 17.988 19.000 -0.036 0.000 0.814 75 A HN 0.418 nan 8.150 nan 0.000 0.444 76 F N 1.047 120.863 119.950 -0.223 0.000 2.075 76 F HA -0.150 4.432 4.527 0.093 0.000 0.297 76 F C 2.289 177.924 175.800 -0.275 0.000 1.113 76 F CA 1.742 59.614 58.000 -0.212 0.000 1.218 76 F CB -0.764 38.124 39.000 -0.187 0.000 0.984 76 F HN 0.031 nan 8.300 nan 0.000 0.472 77 V N 0.868 120.459 119.914 -0.538 0.000 2.287 77 V HA -0.332 3.834 4.120 0.076 0.000 0.248 77 V C 2.831 178.723 176.094 -0.336 0.000 1.053 77 V CA 1.917 63.882 62.300 -0.559 0.000 1.027 77 V CB -1.821 29.669 31.823 -0.555 0.000 0.646 77 V HN 0.487 nan 8.190 nan 0.000 0.447 78 A N -0.498 122.178 122.820 -0.239 0.000 1.917 78 A HA -0.294 4.072 4.320 0.076 0.000 0.219 78 A C 2.251 179.755 177.584 -0.133 0.000 1.182 78 A CA 2.511 54.455 52.037 -0.154 0.000 0.633 78 A CB -0.531 18.402 19.000 -0.111 0.000 0.819 78 A HN 0.523 nan 8.150 nan 0.000 0.448 79 M N -0.867 118.662 119.600 -0.119 0.000 2.080 79 M HA -0.126 4.400 4.480 0.076 0.000 0.260 79 M C 2.113 178.331 176.300 -0.138 0.000 1.068 79 M CA 1.692 56.945 55.300 -0.079 0.000 1.109 79 M CB -0.531 32.078 32.600 0.014 0.000 1.342 79 M HN 0.412 nan 8.290 nan 0.000 0.405 80 I N -0.161 120.259 120.570 -0.250 0.000 2.202 80 I HA -0.256 3.960 4.170 0.076 0.000 0.242 80 I C 2.700 178.639 176.117 -0.297 0.000 1.091 80 I CA 1.784 62.899 61.300 -0.309 0.000 1.368 80 I CB -0.762 36.977 38.000 -0.434 0.000 1.058 80 I HN 0.447 nan 8.210 nan 0.000 0.410 81 T N -2.458 111.945 114.554 -0.252 0.000 2.821 81 T HA -0.144 4.252 4.350 0.076 0.000 0.267 81 T C 1.811 176.439 174.700 -0.120 0.000 1.046 81 T CA 1.839 63.819 62.100 -0.199 0.000 1.139 81 T CB -0.860 67.919 68.868 -0.148 0.000 0.871 81 T HN 0.213 nan 8.240 nan 0.000 0.454 82 T N 2.231 116.729 114.554 -0.092 0.000 2.821 82 T HA 0.200 4.596 4.350 0.076 0.000 0.267 82 T C 2.256 176.931 174.700 -0.042 0.000 1.046 82 T CA 0.983 63.062 62.100 -0.035 0.000 1.139 82 T CB -0.713 68.136 68.868 -0.031 0.000 0.871 82 T HN 0.600 nan 8.240 nan 0.000 0.454 83 A N -0.080 122.691 122.820 -0.082 0.000 2.248 83 A HA 0.109 4.475 4.320 0.076 0.000 0.210 83 A C 1.991 179.540 177.584 -0.058 0.000 1.174 83 A CA 0.997 52.994 52.037 -0.067 0.000 0.750 83 A CB -0.857 18.090 19.000 -0.088 0.000 0.780 83 A HN 0.671 nan 8.150 nan 0.000 0.478 84 C N -3.162 116.097 119.300 -0.068 0.000 3.961 84 C HA 0.246 4.751 4.460 0.076 0.000 0.326 84 C C 0.369 175.364 174.990 0.007 0.000 2.639 84 C CA -0.490 58.489 59.018 -0.066 0.000 1.490 84 C CB -1.644 25.926 27.740 -0.283 0.000 2.907 84 C HN 0.555 nan 8.230 nan 0.000 0.426 85 H N 1.982 121.011 119.070 -0.068 0.000 5.055 85 H HA 0.219 4.822 4.556 0.077 0.000 0.163 85 H C 1.061 176.380 175.328 -0.016 0.000 0.878 85 H CA 2.331 58.359 56.048 -0.033 0.000 1.395 85 H CB -0.104 29.634 29.762 -0.039 0.000 1.592 85 H HN 0.796 nan 8.280 nan 0.000 0.926 86 E N 0.632 120.740 120.200 -0.154 0.000 1.790 86 E HA -0.051 4.344 4.350 0.076 0.000 0.239 86 E C 0.019 176.581 176.600 -0.062 0.000 1.072 86 E CA -0.270 56.035 56.400 -0.160 0.000 1.530 86 E CB -0.330 29.327 29.700 -0.071 0.000 4.031 86 E HN 0.276 nan 8.360 nan 0.000 0.911 87 F N 0.000 119.881 119.950 -0.115 0.000 2.286 87 F HA 0.000 4.574 4.527 0.078 0.000 0.279 87 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 87 F CB 0.000 38.963 39.000 -0.062 0.000 1.145 87 F HN 0.000 nan 8.300 nan 0.000 0.574