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 3lk0_1_D 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 0.000 176.307 176.300 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 32.608 32.600 0.014 0.000 1.302 1 S N -0.138 115.569 115.700 0.011 0.000 2.634 1 S HA 0.269 4.736 4.470 -0.005 0.000 0.261 1 S C 0.744 175.351 174.600 0.012 0.000 1.271 1 S CA 0.116 58.322 58.200 0.010 0.000 0.985 1 S CB 1.389 64.593 63.200 0.008 0.000 0.968 1 S HN 0.826 nan 8.310 nan 0.000 0.568 2 E N -0.107 120.099 120.200 0.009 0.000 2.065 2 E HA -0.173 4.173 4.350 -0.005 0.000 0.201 2 E C 1.754 178.364 176.600 0.016 0.000 1.016 2 E CA 1.453 57.859 56.400 0.010 0.000 0.818 2 E CB -0.283 29.420 29.700 0.004 0.000 0.749 2 E HN 0.710 nan 8.360 nan 0.000 0.453 3 L N 0.610 121.841 121.223 0.014 0.000 2.056 3 L HA -0.178 4.159 4.340 -0.005 0.000 0.207 3 L C 2.261 179.146 176.870 0.026 0.000 1.078 3 L CA 1.309 56.160 54.840 0.018 0.000 0.749 3 L CB -0.182 41.884 42.059 0.012 0.000 0.901 3 L HN 0.153 nan 8.230 nan 0.000 0.433 4 E N -0.206 120.008 120.200 0.023 0.000 2.110 4 E HA -0.258 4.089 4.350 -0.005 0.000 0.193 4 E C 2.112 178.734 176.600 0.037 0.000 0.988 4 E CA 1.186 57.603 56.400 0.028 0.000 0.804 4 E CB 0.063 29.776 29.700 0.021 0.000 0.745 4 E HN 0.441 nan 8.360 nan 0.000 0.458 5 K N 0.483 120.903 120.400 0.034 0.000 2.097 5 K HA -0.110 4.207 4.320 -0.005 0.000 0.206 5 K C 2.190 178.824 176.600 0.056 0.000 1.049 5 K CA 1.030 57.342 56.287 0.041 0.000 0.933 5 K CB -0.113 32.406 32.500 0.033 0.000 0.717 5 K HN 0.053 nan 8.250 nan 0.000 0.442 6 A N 1.049 123.901 122.820 0.054 0.000 1.877 6 A HA -0.139 4.178 4.320 -0.005 0.000 0.216 6 A C 2.379 180.015 177.584 0.087 0.000 1.186 6 A CA 1.484 53.561 52.037 0.067 0.000 0.620 6 A CB -0.773 18.257 19.000 0.050 0.000 0.822 6 A HN 0.063 nan 8.150 nan 0.000 0.443 7 V N 0.007 119.968 119.914 0.077 0.000 2.255 7 V HA -0.270 3.846 4.120 -0.005 0.000 0.247 7 V C 2.730 178.899 176.094 0.125 0.000 1.051 7 V CA 2.232 64.591 62.300 0.099 0.000 1.018 7 V CB -0.889 30.979 31.823 0.075 0.000 0.641 7 V HN 0.616 nan 8.190 nan 0.000 0.445 8 V N -0.084 119.888 119.914 0.097 0.000 2.626 8 V HA -0.090 4.027 4.120 -0.005 0.000 0.252 8 V C 2.372 178.545 176.094 0.132 0.000 1.067 8 V CA 1.983 64.343 62.300 0.099 0.000 1.081 8 V CB -0.685 31.176 31.823 0.063 0.000 0.686 8 V HN 0.417 nan 8.190 nan 0.000 0.468 9 A N 0.590 123.489 122.820 0.132 0.000 1.933 9 A HA -0.029 4.287 4.320 -0.005 0.000 0.218 9 A C 2.189 179.910 177.584 0.229 0.000 1.175 9 A CA 2.034 54.163 52.037 0.153 0.000 0.628 9 A CB -0.621 18.453 19.000 0.122 0.000 0.814 9 A HN 0.627 nan 8.150 nan 0.000 0.444 10 L N -0.749 120.633 121.223 0.266 0.000 2.046 10 L HA -0.183 4.153 4.340 -0.005 0.000 0.208 10 L C 2.447 179.655 176.870 0.565 0.000 1.077 10 L CA 1.317 56.407 54.840 0.417 0.000 0.747 10 L CB -0.584 41.688 42.059 0.355 0.000 0.896 10 L HN 0.372 nan 8.230 nan 0.000 0.432 11 I N -0.176 120.650 120.570 0.428 0.000 2.233 11 I HA -0.261 3.906 4.170 -0.005 0.000 0.243 11 I C 2.271 178.584 176.117 0.326 0.000 1.093 11 I CA 1.343 62.861 61.300 0.363 0.000 1.380 11 I CB -0.338 37.733 38.000 0.119 0.000 1.067 11 I HN 0.242 nan 8.210 nan 0.000 0.413 12 D N 0.916 121.461 120.400 0.242 0.000 2.104 12 D HA -0.168 4.468 4.640 -0.005 0.000 0.194 12 D C 2.153 178.595 176.300 0.237 0.000 0.994 12 D CA 1.481 55.607 54.000 0.211 0.000 0.830 12 D CB 0.027 40.917 40.800 0.150 0.000 0.959 12 D HN 0.069 nan 8.370 nan 0.000 0.452 13 V N 0.143 120.217 119.914 0.267 0.000 2.295 13 V HA -0.199 3.918 4.120 -0.005 0.000 0.246 13 V C 2.234 178.468 176.094 0.234 0.000 1.049 13 V CA 1.851 64.318 62.300 0.278 0.000 1.024 13 V CB -0.871 31.134 31.823 0.305 0.000 0.648 13 V HN 0.260 nan 8.190 nan 0.000 0.447 14 F N 0.673 120.641 119.950 0.031 0.000 2.065 14 F HA -0.282 4.241 4.527 -0.008 0.000 0.298 14 F C 2.585 178.410 175.800 0.042 0.000 1.112 14 F CA 2.485 60.373 58.000 -0.187 0.000 1.212 14 F CB -0.691 38.259 39.000 -0.083 0.000 0.975 14 F HN 0.272 nan 8.300 nan 0.000 0.476 15 H N 0.074 119.193 119.070 0.082 0.000 2.387 15 H HA -0.221 4.335 4.556 0.000 0.000 0.299 15 H C 2.295 177.540 175.328 -0.138 0.000 1.099 15 H CA 1.816 57.843 56.048 -0.035 0.000 1.315 15 H CB -0.306 29.500 29.762 0.072 0.000 1.380 15 H HN 0.550 nan 8.280 nan 0.000 0.513 16 Q N -0.165 119.536 119.800 -0.164 0.000 2.096 16 Q HA -0.201 4.136 4.340 -0.005 0.000 0.204 16 Q C 1.363 177.074 176.000 -0.482 0.000 0.982 16 Q CA 1.814 57.422 55.803 -0.325 0.000 0.850 16 Q CB -0.071 28.517 28.738 -0.249 0.000 0.901 16 Q HN 0.557 nan 8.270 nan 0.000 0.422 17 Y N -0.249 119.874 120.300 -0.295 0.000 2.476 17 Y HA 0.022 4.568 4.550 -0.006 0.000 0.283 17 Y C 2.734 178.413 175.900 -0.367 0.000 1.109 17 Y CA 0.904 58.833 58.100 -0.284 0.000 1.246 17 Y CB 0.285 38.607 38.460 -0.229 0.000 1.068 17 Y HN 0.295 nan 8.280 nan 0.000 0.552 18 S N -1.244 114.201 115.700 -0.425 0.000 2.446 18 S HA 0.020 4.487 4.470 -0.005 0.000 0.225 18 S C 1.990 176.392 174.600 -0.329 0.000 1.016 18 S CA 0.735 58.658 58.200 -0.461 0.000 0.943 18 S CB -0.555 62.138 63.200 -0.846 0.000 0.786 18 S HN 0.329 nan 8.310 nan 0.000 0.508 19 G N 0.677 109.238 108.800 -0.399 0.000 3.181 19 G HA2 0.197 4.153 3.960 -0.005 0.000 0.219 19 G HA3 0.197 4.153 3.960 -0.005 0.000 0.219 19 G C 1.337 176.074 174.900 -0.272 0.000 1.182 19 G CA -0.482 44.401 45.100 -0.362 0.000 0.791 19 G HN 0.423 nan 8.290 nan 0.000 0.537 20 R N -0.332 120.026 120.500 -0.236 0.000 2.062 20 R HA 0.148 4.485 4.340 -0.005 0.000 0.229 20 R C 0.501 176.727 176.300 -0.123 0.000 1.128 20 R CA 0.813 56.808 56.100 -0.176 0.000 0.960 20 R CB 0.175 30.381 30.300 -0.156 0.000 0.855 20 R HN 0.273 nan 8.270 nan 0.000 0.432 21 E N -1.443 118.693 120.200 -0.106 0.000 2.340 21 E HA 0.302 4.649 4.350 -0.005 0.000 0.273 21 E C -0.342 176.219 176.600 -0.066 0.000 0.891 21 E CA -0.054 56.303 56.400 -0.072 0.000 0.757 21 E CB 2.179 31.847 29.700 -0.053 0.000 1.231 21 E HN 0.267 nan 8.360 nan 0.000 0.439 22 G N 3.312 112.083 108.800 -0.048 0.000 2.634 22 G HA2 -0.322 3.634 3.960 -0.005 0.000 0.309 22 G HA3 -0.322 3.634 3.960 -0.005 0.000 0.309 22 G C 0.050 174.928 174.900 -0.035 0.000 1.265 22 G CA 0.420 45.501 45.100 -0.032 0.000 0.998 22 G HN 0.668 nan 8.290 nan 0.000 0.551 23 D N 1.209 121.601 120.400 -0.013 0.000 2.472 23 D HA 0.097 4.734 4.640 -0.005 0.000 0.248 23 D C 1.581 177.852 176.300 -0.050 0.000 1.174 23 D CA -0.001 54.002 54.000 0.005 0.000 0.883 23 D CB 0.652 41.484 40.800 0.053 0.000 1.149 23 D HN 0.304 nan 8.370 nan 0.000 0.488 24 K N 2.582 122.908 120.400 -0.123 0.000 2.365 24 K HA -0.094 4.223 4.320 -0.005 0.000 0.199 24 K C 0.835 177.219 176.600 -0.361 0.000 1.045 24 K CA 0.791 56.897 56.287 -0.302 0.000 0.962 24 K CB 0.098 32.340 32.500 -0.429 0.000 0.759 24 K HN 0.574 nan 8.250 nan 0.000 0.469 25 H N -0.411 118.720 119.070 0.102 0.000 2.784 25 H HA 0.288 4.840 4.556 -0.007 0.000 0.273 25 H C -0.286 175.250 175.328 0.347 0.000 1.112 25 H CA -0.062 56.129 56.048 0.239 0.000 1.162 25 H CB 0.992 30.886 29.762 0.221 0.000 1.586 25 H HN -0.038 nan 8.280 nan 0.000 0.548 26 K N 1.028 121.569 120.400 0.234 0.000 2.469 26 K HA 0.424 4.741 4.320 -0.005 0.000 0.254 26 K C -0.750 175.875 176.600 0.042 0.000 0.939 26 K CA -0.761 55.680 56.287 0.257 0.000 0.812 26 K CB 2.989 35.610 32.500 0.203 0.000 1.301 26 K HN -0.085 nan 8.250 nan 0.000 0.433 27 L N 3.778 125.038 121.223 0.062 0.000 2.278 27 L HA 0.230 4.567 4.340 -0.005 0.000 0.287 27 L C 0.357 177.237 176.870 0.017 0.000 1.072 27 L CA -0.381 54.446 54.840 -0.022 0.000 0.819 27 L CB 0.215 42.278 42.059 0.007 0.000 1.176 27 L HN 0.579 nan 8.230 nan 0.000 0.435 28 K N 2.750 123.146 120.400 -0.007 0.000 2.179 28 K HA 0.337 4.654 4.320 -0.005 0.000 0.238 28 K C 0.563 177.160 176.600 -0.006 0.000 1.033 28 K CA -0.665 55.623 56.287 0.001 0.000 0.926 28 K CB 0.957 33.455 32.500 -0.003 0.000 1.151 28 K HN 0.223 nan 8.250 nan 0.000 0.492 29 K N 0.213 120.609 120.400 -0.006 0.000 2.063 29 K HA -0.189 4.128 4.320 -0.005 0.000 0.208 29 K C 2.214 178.807 176.600 -0.011 0.000 1.048 29 K CA 2.151 58.431 56.287 -0.012 0.000 0.928 29 K CB -0.354 32.139 32.500 -0.012 0.000 0.713 29 K HN 0.760 nan 8.250 nan 0.000 0.442 30 S N 1.183 116.879 115.700 -0.007 0.000 2.382 30 S HA -0.175 4.292 4.470 -0.005 0.000 0.228 30 S C 1.842 176.448 174.600 0.010 0.000 1.027 30 S CA 1.147 59.346 58.200 -0.001 0.000 0.991 30 S CB -0.242 62.957 63.200 -0.002 0.000 0.823 30 S HN 0.311 nan 8.310 nan 0.000 0.469 31 E N 1.068 121.272 120.200 0.005 0.000 2.072 31 E HA 0.046 4.393 4.350 -0.005 0.000 0.190 31 E C 2.128 178.726 176.600 -0.003 0.000 0.982 31 E CA 0.893 57.308 56.400 0.026 0.000 0.803 31 E CB -0.289 29.402 29.700 -0.015 0.000 0.755 31 E HN 0.394 nan 8.360 nan 0.000 0.453 32 L N 1.404 122.612 121.223 -0.026 0.000 2.042 32 L HA -0.238 4.098 4.340 -0.005 0.000 0.210 32 L C 2.591 179.434 176.870 -0.046 0.000 1.076 32 L CA 1.473 56.290 54.840 -0.039 0.000 0.749 32 L CB -0.241 41.796 42.059 -0.037 0.000 0.893 32 L HN 0.108 nan 8.230 nan 0.000 0.432 33 K N -0.315 120.068 120.400 -0.028 0.000 2.009 33 K HA -0.232 4.085 4.320 -0.005 0.000 0.210 33 K C 1.866 178.449 176.600 -0.029 0.000 1.049 33 K CA 1.719 57.995 56.287 -0.019 0.000 0.929 33 K CB 0.063 32.559 32.500 -0.007 0.000 0.714 33 K HN 0.273 nan 8.250 nan 0.000 0.440 34 E N 0.958 121.148 120.200 -0.017 0.000 2.107 34 E HA -0.172 4.174 4.350 -0.005 0.000 0.191 34 E C 2.074 178.545 176.600 -0.215 0.000 0.982 34 E CA 0.654 57.061 56.400 0.012 0.000 0.809 34 E CB -0.336 29.463 29.700 0.164 0.000 0.756 34 E HN 0.379 nan 8.360 nan 0.000 0.459 35 L N 0.639 121.538 121.223 -0.540 0.000 1.989 35 L HA -0.175 4.162 4.340 -0.005 0.000 0.211 35 L C 2.363 179.035 176.870 -0.330 0.000 1.071 35 L CA 1.199 55.472 54.840 -0.946 0.000 0.749 35 L CB -0.186 41.455 42.059 -0.696 0.000 0.890 35 L HN 0.049 nan 8.230 nan 0.000 0.431 36 I N 0.022 120.532 120.570 -0.099 0.000 2.179 36 I HA -0.349 3.818 4.170 -0.005 0.000 0.242 36 I C 2.061 178.176 176.117 -0.003 0.000 1.088 36 I CA 2.038 63.361 61.300 0.039 0.000 1.357 36 I CB -0.476 37.589 38.000 0.107 0.000 1.051 36 I HN 0.390 nan 8.210 nan 0.000 0.409 37 N N 0.532 119.216 118.700 -0.026 0.000 2.244 37 N HA -0.133 4.604 4.740 -0.005 0.000 0.183 37 N C 1.293 176.792 175.510 -0.019 0.000 1.016 37 N CA 0.939 53.980 53.050 -0.016 0.000 0.866 37 N CB -0.015 38.469 38.487 -0.006 0.000 0.980 37 N HN 0.395 nan 8.380 nan 0.000 0.430 38 N N -0.031 118.653 118.700 -0.028 0.000 2.322 38 N HA 0.032 4.768 4.740 -0.005 0.000 0.181 38 N C 0.646 176.169 175.510 0.022 0.000 1.088 38 N CA 0.559 53.624 53.050 0.024 0.000 0.885 38 N CB 0.570 39.138 38.487 0.133 0.000 1.013 38 N HN 0.239 nan 8.380 nan 0.000 0.472 39 E N 0.071 120.250 120.200 -0.036 0.000 2.485 39 E HA 0.251 4.597 4.350 -0.005 0.000 0.213 39 E C 0.647 177.230 176.600 -0.028 0.000 0.923 39 E CA 0.123 56.518 56.400 -0.008 0.000 1.054 39 E CB 1.078 30.771 29.700 -0.011 0.000 1.077 39 E HN 0.201 nan 8.360 nan 0.000 0.509 40 L N 1.537 122.747 121.223 -0.022 0.000 3.202 40 L HA 0.147 4.483 4.340 -0.005 0.000 0.278 40 L C 1.570 178.428 176.870 -0.019 0.000 1.268 40 L CA 0.022 54.849 54.840 -0.022 0.000 1.034 40 L CB 0.488 42.589 42.059 0.069 0.000 1.407 40 L HN -0.052 nan 8.230 nan 0.000 0.581 41 S N -2.282 113.384 115.700 -0.057 0.000 2.453 41 S HA -0.148 4.319 4.470 -0.005 0.000 0.231 41 S C 1.519 176.007 174.600 -0.188 0.000 1.005 41 S CA 0.873 59.004 58.200 -0.115 0.000 0.949 41 S CB -0.305 62.795 63.200 -0.167 0.000 0.774 41 S HN 0.529 nan 8.310 nan 0.000 0.510 42 H N -0.399 118.583 119.070 -0.146 0.000 2.535 42 H HA 0.323 4.876 4.556 -0.005 0.000 0.273 42 H C 0.898 176.290 175.328 0.106 0.000 0.983 42 H CA 1.027 57.019 56.048 -0.094 0.000 1.238 42 H CB -0.040 29.607 29.762 -0.191 0.000 1.412 42 H HN 0.407 nan 8.280 nan 0.000 0.562 43 F N -0.470 119.510 119.950 0.051 0.000 2.559 43 F HA 0.329 4.852 4.527 -0.006 0.000 0.286 43 F C 0.404 176.182 175.800 -0.037 0.000 1.108 43 F CA 0.010 57.999 58.000 -0.019 0.000 1.436 43 F CB 0.248 39.231 39.000 -0.027 0.000 1.130 43 F HN -0.085 nan 8.300 nan 0.000 0.584 44 L N 0.107 121.434 121.223 0.173 0.000 2.401 44 L HA 0.394 4.731 4.340 -0.005 0.000 0.266 44 L C -0.310 176.593 176.870 0.056 0.000 0.991 44 L CA -1.197 53.707 54.840 0.107 0.000 0.818 44 L CB 2.262 44.405 42.059 0.140 0.000 1.321 44 L HN -0.270 nan 8.230 nan 0.000 0.413 45 E N 1.869 122.093 120.200 0.040 0.000 2.392 45 E HA -0.008 4.339 4.350 -0.005 0.000 0.264 45 E C -0.318 176.293 176.600 0.019 0.000 1.024 45 E CA 0.066 56.476 56.400 0.017 0.000 0.903 45 E CB 0.728 30.435 29.700 0.013 0.000 0.963 45 E HN 0.443 nan 8.360 nan 0.000 0.432 46 E N 3.055 123.255 120.200 0.001 0.000 2.452 46 E HA 0.022 4.369 4.350 -0.005 0.000 0.261 46 E C -0.501 176.103 176.600 0.006 0.000 0.987 46 E CA 0.075 56.476 56.400 0.001 0.000 0.926 46 E CB 0.341 30.034 29.700 -0.011 0.000 0.934 46 E HN 0.455 nan 8.360 nan 0.000 0.452 47 I N 5.205 125.780 120.570 0.008 0.000 2.353 47 I HA 0.167 4.334 4.170 -0.005 0.000 0.293 47 I C 0.912 177.029 176.117 0.001 0.000 0.992 47 I CA -0.405 60.898 61.300 0.006 0.000 1.268 47 I CB 1.414 39.417 38.000 0.006 0.000 1.387 47 I HN 0.612 nan 8.210 nan 0.000 0.478 48 K N 3.171 123.571 120.400 -0.001 0.000 2.443 48 K HA 0.184 4.501 4.320 -0.005 0.000 0.200 48 K C -0.068 176.530 176.600 -0.002 0.000 1.278 48 K CA -0.044 56.242 56.287 -0.002 0.000 0.925 48 K CB 0.597 33.096 32.500 -0.002 0.000 1.225 48 K HN 0.499 nan 8.250 nan 0.000 0.514 49 E N 2.001 122.200 120.200 -0.003 0.000 2.283 49 E HA -0.001 4.345 4.350 -0.005 0.000 0.278 49 E C 0.545 177.142 176.600 -0.005 0.000 1.027 49 E CA 0.065 56.463 56.400 -0.003 0.000 0.843 49 E CB 1.720 31.418 29.700 -0.003 0.000 1.062 49 E HN 0.040 nan 8.360 nan 0.000 0.401 50 Q N 2.774 122.571 119.800 -0.005 0.000 2.096 50 Q HA -0.226 4.111 4.340 -0.005 0.000 0.204 50 Q C 1.444 177.440 176.000 -0.007 0.000 0.982 50 Q CA 1.916 57.716 55.803 -0.006 0.000 0.850 50 Q CB 0.091 28.826 28.738 -0.005 0.000 0.901 50 Q HN 0.507 nan 8.270 nan 0.000 0.422 51 E N -0.669 119.527 120.200 -0.006 0.000 2.265 51 E HA -0.108 4.239 4.350 -0.005 0.000 0.196 51 E C 1.973 178.568 176.600 -0.008 0.000 0.996 51 E CA 1.173 57.569 56.400 -0.006 0.000 0.832 51 E CB -0.545 29.152 29.700 -0.005 0.000 0.756 51 E HN 0.311 nan 8.360 nan 0.000 0.491 52 V N 1.463 121.372 119.914 -0.007 0.000 2.407 52 V HA -0.172 3.945 4.120 -0.005 0.000 0.245 52 V C 2.632 178.718 176.094 -0.014 0.000 1.041 52 V CA 1.156 63.452 62.300 -0.008 0.000 1.040 52 V CB -0.283 31.538 31.823 -0.004 0.000 0.671 52 V HN 0.078 nan 8.190 nan 0.000 0.455 53 V N 0.325 120.230 119.914 -0.015 0.000 2.332 53 V HA -0.299 3.817 4.120 -0.005 0.000 0.248 53 V C 2.301 178.379 176.094 -0.028 0.000 1.055 53 V CA 2.272 64.559 62.300 -0.022 0.000 1.038 53 V CB -0.776 31.037 31.823 -0.017 0.000 0.651 53 V HN 0.533 nan 8.190 nan 0.000 0.450 54 D N 0.006 120.394 120.400 -0.020 0.000 2.092 54 D HA -0.212 4.425 4.640 -0.005 0.000 0.193 54 D C 2.195 178.481 176.300 -0.023 0.000 0.994 54 D CA 1.835 55.824 54.000 -0.018 0.000 0.828 54 D CB -0.253 40.540 40.800 -0.012 0.000 0.963 54 D HN 0.470 nan 8.370 nan 0.000 0.450 55 K N 0.470 120.858 120.400 -0.021 0.000 2.148 55 K HA -0.077 4.239 4.320 -0.005 0.000 0.204 55 K C 1.899 178.478 176.600 -0.034 0.000 1.050 55 K CA 0.692 56.966 56.287 -0.021 0.000 0.942 55 K CB 0.047 32.539 32.500 -0.014 0.000 0.724 55 K HN -0.060 nan 8.250 nan 0.000 0.446 56 V N 1.173 121.060 119.914 -0.046 0.000 2.261 56 V HA -0.263 3.854 4.120 -0.005 0.000 0.246 56 V C 2.407 178.436 176.094 -0.109 0.000 1.047 56 V CA 1.962 64.211 62.300 -0.083 0.000 1.015 56 V CB -0.493 31.272 31.823 -0.096 0.000 0.642 56 V HN 0.437 nan 8.190 nan 0.000 0.446 57 M N 0.297 119.846 119.600 -0.085 0.000 2.082 57 M HA -0.216 4.260 4.480 -0.005 0.000 0.258 57 M C 2.004 178.273 176.300 -0.051 0.000 1.069 57 M CA 1.861 57.119 55.300 -0.070 0.000 1.102 57 M CB -0.808 31.768 32.600 -0.040 0.000 1.336 57 M HN 0.374 nan 8.290 nan 0.000 0.404 58 E N -1.089 119.089 120.200 -0.037 0.000 2.068 58 E HA -0.262 4.085 4.350 -0.005 0.000 0.207 58 E C 1.814 178.396 176.600 -0.030 0.000 1.032 58 E CA 2.350 58.735 56.400 -0.026 0.000 0.839 58 E CB -0.394 29.295 29.700 -0.019 0.000 0.758 58 E HN 0.588 nan 8.360 nan 0.000 0.457 59 T N 1.142 115.671 114.554 -0.042 0.000 2.759 59 T HA -0.138 4.209 4.350 -0.005 0.000 0.269 59 T C 1.870 176.540 174.700 -0.049 0.000 1.042 59 T CA 0.915 62.990 62.100 -0.041 0.000 1.140 59 T CB -0.060 68.781 68.868 -0.045 0.000 0.864 59 T HN 0.113 nan 8.240 nan 0.000 0.455 60 L N 0.163 121.337 121.223 -0.082 0.000 2.298 60 L HA 0.166 4.503 4.340 -0.005 0.000 0.209 60 L C 1.000 177.854 176.870 -0.027 0.000 1.084 60 L CA 0.347 55.137 54.840 -0.083 0.000 0.816 60 L CB -0.125 41.829 42.059 -0.175 0.000 0.967 60 L HN 0.093 nan 8.230 nan 0.000 0.460 61 D N 0.138 120.527 120.400 -0.019 0.000 2.455 61 D HA 0.009 4.646 4.640 -0.005 0.000 0.234 61 D C 1.276 177.580 176.300 0.006 0.000 1.224 61 D CA 0.047 54.050 54.000 0.005 0.000 0.999 61 D CB 0.702 41.506 40.800 0.005 0.000 1.072 61 D HN 0.078 nan 8.370 nan 0.000 0.514 62 S N 2.055 117.761 115.700 0.011 0.000 2.428 62 S HA -0.194 4.273 4.470 -0.005 0.000 0.230 62 S C 1.310 175.918 174.600 0.014 0.000 1.014 62 S CA 0.720 58.925 58.200 0.010 0.000 0.957 62 S CB -0.106 63.100 63.200 0.009 0.000 0.784 62 S HN 0.578 nan 8.310 nan 0.000 0.499 63 D N 0.538 120.951 120.400 0.020 0.000 2.339 63 D HA 0.259 4.896 4.640 -0.005 0.000 0.217 63 D C 1.352 177.665 176.300 0.021 0.000 1.050 63 D CA 0.525 54.538 54.000 0.022 0.000 0.856 63 D CB -0.673 40.145 40.800 0.030 0.000 0.922 63 D HN 0.454 nan 8.370 nan 0.000 0.518 64 G N 1.672 110.483 108.800 0.019 0.000 2.155 64 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.257 64 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.257 64 G C 0.621 175.533 174.900 0.019 0.000 0.983 64 G CA 0.588 45.698 45.100 0.016 0.000 0.676 64 G HN 0.566 nan 8.290 nan 0.000 0.528 65 D N -0.147 120.269 120.400 0.027 0.000 2.349 65 D HA 0.346 4.983 4.640 -0.005 0.000 0.224 65 D C 1.836 178.153 176.300 0.029 0.000 1.029 65 D CA 0.716 54.734 54.000 0.030 0.000 0.879 65 D CB -0.639 40.185 40.800 0.040 0.000 0.906 65 D HN 1.585 nan 8.370 nan 0.000 0.528 66 G N -0.442 108.372 108.800 0.024 0.000 2.176 66 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.253 66 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.253 66 G C 0.033 174.946 174.900 0.022 0.000 0.979 66 G CA 0.276 45.387 45.100 0.018 0.000 0.641 66 G HN 0.484 nan 8.290 nan 0.000 0.530 67 E N -1.325 118.898 120.200 0.038 0.000 2.410 67 E HA 0.536 4.883 4.350 -0.005 0.000 0.269 67 E C -0.851 175.797 176.600 0.080 0.000 0.937 67 E CA -0.591 55.842 56.400 0.055 0.000 0.793 67 E CB 2.273 32.013 29.700 0.068 0.000 1.314 67 E HN 0.302 nan 8.360 nan 0.000 0.447 68 C N 2.803 122.174 119.300 0.118 0.000 2.264 68 C HA 0.325 4.782 4.460 -0.005 0.000 0.322 68 C C -0.331 174.846 174.990 0.311 0.000 1.210 68 C CA -0.576 58.547 59.018 0.174 0.000 1.539 68 C CB -1.410 26.430 27.740 0.168 0.000 2.167 68 C HN 0.714 nan 8.230 nan 0.000 0.463 69 D N 2.757 123.310 120.400 0.255 0.000 2.478 69 D HA 0.115 4.751 4.640 -0.005 0.000 0.269 69 D C 0.780 177.174 176.300 0.156 0.000 1.232 69 D CA -0.806 53.377 54.000 0.303 0.000 1.059 69 D CB 0.161 41.083 40.800 0.202 0.000 1.104 69 D HN 0.400 nan 8.370 nan 0.000 0.566 70 F N -0.253 119.554 119.950 -0.239 0.000 2.216 70 F HA -0.153 4.374 4.527 0.001 0.000 0.300 70 F C 2.151 177.841 175.800 -0.183 0.000 1.085 70 F CA 1.427 59.029 58.000 -0.664 0.000 1.326 70 F CB -0.001 38.585 39.000 -0.689 0.000 1.027 70 F HN 0.141 nan 8.300 nan 0.000 0.497 71 Q N 0.489 120.238 119.800 -0.085 0.000 2.083 71 Q HA -0.165 4.172 4.340 -0.005 0.000 0.198 71 Q C 2.170 178.110 176.000 -0.099 0.000 0.969 71 Q CA 1.703 57.445 55.803 -0.101 0.000 0.838 71 Q CB -0.470 28.271 28.738 0.005 0.000 0.900 71 Q HN 0.568 nan 8.270 nan 0.000 0.436 72 E N -0.180 120.009 120.200 -0.017 0.000 2.110 72 E HA -0.163 4.184 4.350 -0.005 0.000 0.193 72 E C 1.700 178.340 176.600 0.066 0.000 0.988 72 E CA 0.778 57.194 56.400 0.027 0.000 0.804 72 E CB -0.199 29.543 29.700 0.070 0.000 0.745 72 E HN 0.214 nan 8.360 nan 0.000 0.458 73 F N 1.247 121.140 119.950 -0.094 0.000 2.102 73 F HA -0.216 4.307 4.527 -0.007 0.000 0.298 73 F C 2.105 177.826 175.800 -0.131 0.000 1.105 73 F CA 1.232 59.213 58.000 -0.031 0.000 1.239 73 F CB -0.072 38.909 39.000 -0.032 0.000 0.991 73 F HN -0.062 nan 8.300 nan 0.000 0.474 74 M N 0.798 120.087 119.600 -0.518 0.000 2.106 74 M HA -0.213 4.264 4.480 -0.005 0.000 0.259 74 M C 2.555 178.674 176.300 -0.301 0.000 1.068 74 M CA 1.757 56.746 55.300 -0.520 0.000 1.100 74 M CB -2.118 30.208 32.600 -0.457 0.000 1.351 74 M HN 0.350 nan 8.290 nan 0.000 0.404 75 A N -0.025 122.695 122.820 -0.166 0.000 1.892 75 A HA -0.233 4.084 4.320 -0.005 0.000 0.218 75 A C 2.112 179.685 177.584 -0.018 0.000 1.188 75 A CA 1.749 53.742 52.037 -0.072 0.000 0.631 75 A CB -1.150 17.836 19.000 -0.023 0.000 0.822 75 A HN 0.426 nan 8.150 nan 0.000 0.447 76 F N 0.905 120.739 119.950 -0.193 0.000 2.069 76 F HA -0.179 4.344 4.527 -0.006 0.000 0.298 76 F C 2.380 178.041 175.800 -0.232 0.000 1.113 76 F CA 1.769 59.666 58.000 -0.173 0.000 1.214 76 F CB -0.849 38.080 39.000 -0.119 0.000 0.978 76 F HN 0.030 nan 8.300 nan 0.000 0.474 77 V N 0.631 120.236 119.914 -0.515 0.000 2.324 77 V HA -0.363 3.754 4.120 -0.005 0.000 0.250 77 V C 2.767 178.675 176.094 -0.309 0.000 1.060 77 V CA 2.053 64.033 62.300 -0.533 0.000 1.042 77 V CB -1.694 29.774 31.823 -0.591 0.000 0.650 77 V HN 0.501 nan 8.190 nan 0.000 0.450 78 A N -0.997 121.685 122.820 -0.229 0.000 1.933 78 A HA -0.215 4.102 4.320 -0.005 0.000 0.218 78 A C 2.229 179.744 177.584 -0.115 0.000 1.175 78 A CA 2.095 54.044 52.037 -0.147 0.000 0.628 78 A CB -0.445 18.486 19.000 -0.115 0.000 0.814 78 A HN 0.511 nan 8.150 nan 0.000 0.444 79 M N -0.703 118.837 119.600 -0.100 0.000 2.086 79 M HA -0.123 4.354 4.480 -0.005 0.000 0.261 79 M C 2.102 178.338 176.300 -0.107 0.000 1.067 79 M CA 1.689 56.952 55.300 -0.062 0.000 1.116 79 M CB -0.570 32.038 32.600 0.013 0.000 1.348 79 M HN 0.407 nan 8.290 nan 0.000 0.407 80 I N -0.435 120.014 120.570 -0.201 0.000 2.179 80 I HA -0.257 3.910 4.170 -0.005 0.000 0.242 80 I C 2.319 178.317 176.117 -0.199 0.000 1.088 80 I CA 1.414 62.574 61.300 -0.233 0.000 1.357 80 I CB -0.786 37.022 38.000 -0.320 0.000 1.051 80 I HN 0.307 nan 8.210 nan 0.000 0.409 81 T N -0.218 114.244 114.554 -0.154 0.000 2.788 81 T HA -0.152 4.194 4.350 -0.005 0.000 0.268 81 T C 1.904 176.586 174.700 -0.030 0.000 1.044 81 T CA 1.929 63.977 62.100 -0.088 0.000 1.139 81 T CB -0.425 68.400 68.868 -0.070 0.000 0.867 81 T HN 0.359 nan 8.240 nan 0.000 0.454 82 T N 1.899 116.427 114.554 -0.042 0.000 2.821 82 T HA 0.027 4.374 4.350 -0.005 0.000 0.267 82 T C 2.425 177.145 174.700 0.033 0.000 1.046 82 T CA 1.084 63.191 62.100 0.011 0.000 1.139 82 T CB -0.461 68.399 68.868 -0.015 0.000 0.871 82 T HN 0.448 nan 8.240 nan 0.000 0.454 83 A N 0.578 123.376 122.820 -0.038 0.000 1.898 83 A HA -0.079 4.238 4.320 -0.005 0.000 0.216 83 A C 2.666 180.200 177.584 -0.083 0.000 1.181 83 A CA 1.285 53.287 52.037 -0.059 0.000 0.620 83 A CB -1.208 17.734 19.000 -0.096 0.000 0.819 83 A HN 0.634 nan 8.150 nan 0.000 0.442 84 C N -1.282 117.934 119.300 -0.141 0.000 2.429 84 C HA -0.106 4.351 4.460 -0.005 0.000 0.277 84 C C 2.623 177.685 174.990 0.121 0.000 1.262 84 C CA 1.051 59.993 59.018 -0.126 0.000 1.733 84 C CB -1.543 26.067 27.740 -0.216 0.000 2.010 84 C HN 0.761 nan 8.230 nan 0.000 0.483 85 H N 1.365 120.477 119.070 0.072 0.000 2.353 85 H HA -0.130 4.423 4.556 -0.005 0.000 0.300 85 H C 1.971 177.342 175.328 0.070 0.000 1.090 85 H CA 1.912 58.026 56.048 0.109 0.000 1.327 85 H CB -0.175 29.616 29.762 0.048 0.000 1.383 85 H HN 0.579 nan 8.280 nan 0.000 0.508 86 E N -0.480 119.712 120.200 -0.013 0.000 2.160 86 E HA -0.174 4.173 4.350 -0.005 0.000 0.195 86 E C 1.975 178.520 176.600 -0.092 0.000 0.991 86 E CA 1.064 57.422 56.400 -0.070 0.000 0.810 86 E CB -0.206 29.492 29.700 -0.003 0.000 0.742 86 E HN 0.382 nan 8.360 nan 0.000 0.466 87 F N 0.119 119.920 119.950 -0.249 0.000 2.098 87 F HA -0.092 4.432 4.527 -0.006 0.000 0.294 87 F C 1.609 177.191 175.800 -0.364 0.000 1.107 87 F CA 1.169 58.949 58.000 -0.367 0.000 1.234 87 F CB -0.052 38.608 39.000 -0.567 0.000 1.002 87 F HN -0.109 nan 8.300 nan 0.000 0.472 88 F N 0.697 120.603 119.950 -0.072 0.000 2.558 88 F HA 0.092 4.616 4.527 -0.005 0.000 0.298 88 F C 1.078 176.744 175.800 -0.224 0.000 1.119 88 F CA 0.615 58.529 58.000 -0.144 0.000 1.451 88 F CB -1.077 37.916 39.000 -0.013 0.000 1.091 88 F HN -0.034 nan 8.300 nan 0.000 0.563 89 E N 0.000 120.100 120.200 -0.166 0.000 2.725 89 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 89 E CA 0.000 56.242 56.400 -0.264 0.000 0.976 89 E CB 0.000 29.580 29.700 -0.199 0.000 0.812 89 E HN 0.000 nan 8.360 nan 0.000 0.440