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_B DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAVVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDSDGDGECD FQEFMAFVAM ITTACHEFF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.312 176.300 0.020 0.000 1.140 0 M CA 0.000 55.311 55.300 0.018 0.000 0.988 0 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1 S N 0.291 116.003 115.700 0.020 0.000 2.596 1 S HA 0.145 4.614 4.470 -0.001 0.000 0.260 1 S C 0.889 175.504 174.600 0.025 0.000 1.336 1 S CA 0.316 58.528 58.200 0.021 0.000 0.993 1 S CB 1.320 64.532 63.200 0.019 0.000 0.923 1 S HN 0.912 nan 8.310 nan 0.000 0.567 2 E N 0.120 120.336 120.200 0.026 0.000 2.085 2 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 2 E C 1.845 178.465 176.600 0.034 0.000 0.994 2 E CA 1.244 57.663 56.400 0.030 0.000 0.801 2 E CB -0.201 29.517 29.700 0.030 0.000 0.743 2 E HN 0.730 nan 8.360 nan 0.000 0.453 3 L N 0.551 121.793 121.223 0.031 0.000 2.046 3 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 3 L C 2.278 179.169 176.870 0.037 0.000 1.077 3 L CA 1.564 56.423 54.840 0.033 0.000 0.747 3 L CB -0.242 41.833 42.059 0.026 0.000 0.896 3 L HN 0.251 nan 8.230 nan 0.000 0.432 4 E N -0.365 119.855 120.200 0.033 0.000 2.072 4 E HA -0.233 4.117 4.350 -0.001 0.000 0.191 4 E C 2.155 178.781 176.600 0.043 0.000 0.985 4 E CA 1.055 57.476 56.400 0.035 0.000 0.801 4 E CB 0.097 29.813 29.700 0.028 0.000 0.750 4 E HN 0.403 nan 8.360 nan 0.000 0.452 5 K N 0.396 120.821 120.400 0.042 0.000 2.057 5 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 5 K C 2.195 178.832 176.600 0.061 0.000 1.049 5 K CA 1.088 57.404 56.287 0.047 0.000 0.931 5 K CB -0.127 32.397 32.500 0.041 0.000 0.714 5 K HN 0.055 nan 8.250 nan 0.000 0.440 6 A N 1.047 123.904 122.820 0.061 0.000 1.898 6 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 6 A C 2.380 180.019 177.584 0.091 0.000 1.181 6 A CA 1.267 53.347 52.037 0.073 0.000 0.620 6 A CB -0.595 18.442 19.000 0.061 0.000 0.819 6 A HN 0.063 nan 8.150 nan 0.000 0.442 7 V N -0.348 119.615 119.914 0.082 0.000 2.343 7 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 7 V C 2.578 178.745 176.094 0.121 0.000 1.051 7 V CA 2.023 64.383 62.300 0.100 0.000 1.036 7 V CB -0.635 31.233 31.823 0.076 0.000 0.654 7 V HN 0.377 nan 8.190 nan 0.000 0.451 8 V N 0.192 120.162 119.914 0.094 0.000 2.358 8 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 8 V C 2.687 178.855 176.094 0.123 0.000 1.047 8 V CA 1.812 64.165 62.300 0.090 0.000 1.035 8 V CB -1.079 30.781 31.823 0.062 0.000 0.658 8 V HN 0.554 nan 8.190 nan 0.000 0.452 9 A N 0.103 122.998 122.820 0.124 0.000 1.940 9 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 9 A C 2.189 179.906 177.584 0.221 0.000 1.176 9 A CA 1.832 53.957 52.037 0.147 0.000 0.631 9 A CB -0.545 18.525 19.000 0.117 0.000 0.814 9 A HN 0.535 nan 8.150 nan 0.000 0.446 10 L N -0.969 120.405 121.223 0.253 0.000 2.083 10 L HA -0.165 4.174 4.340 -0.001 0.000 0.209 10 L C 2.434 179.627 176.870 0.539 0.000 1.083 10 L CA 1.219 56.299 54.840 0.400 0.000 0.752 10 L CB -0.573 41.696 42.059 0.350 0.000 0.899 10 L HN 0.337 nan 8.230 nan 0.000 0.433 11 I N -0.070 120.736 120.570 0.392 0.000 2.252 11 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 11 I C 2.292 178.584 176.117 0.291 0.000 1.102 11 I CA 1.274 62.752 61.300 0.297 0.000 1.385 11 I CB -0.262 37.780 38.000 0.070 0.000 1.064 11 I HN 0.248 nan 8.210 nan 0.000 0.414 12 D N 0.619 121.157 120.400 0.230 0.000 2.104 12 D HA -0.160 4.480 4.640 -0.001 0.000 0.194 12 D C 2.185 178.616 176.300 0.218 0.000 0.994 12 D CA 1.441 55.558 54.000 0.195 0.000 0.830 12 D CB 0.007 40.895 40.800 0.146 0.000 0.959 12 D HN 0.076 nan 8.370 nan 0.000 0.452 13 V N 0.209 120.279 119.914 0.260 0.000 2.295 13 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 13 V C 2.263 178.515 176.094 0.263 0.000 1.049 13 V CA 1.730 64.205 62.300 0.291 0.000 1.024 13 V CB -0.811 31.204 31.823 0.319 0.000 0.648 13 V HN 0.224 nan 8.190 nan 0.000 0.447 14 F N 0.647 120.636 119.950 0.065 0.000 2.065 14 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 14 F C 2.567 178.398 175.800 0.052 0.000 1.112 14 F CA 2.501 60.407 58.000 -0.157 0.000 1.212 14 F CB -0.653 38.339 39.000 -0.014 0.000 0.975 14 F HN 0.263 nan 8.300 nan 0.000 0.476 15 H N -0.097 119.039 119.070 0.111 0.000 2.387 15 H HA -0.206 4.349 4.556 -0.001 0.000 0.299 15 H C 2.322 177.574 175.328 -0.127 0.000 1.090 15 H CA 1.667 57.706 56.048 -0.015 0.000 1.332 15 H CB -0.274 29.538 29.762 0.084 0.000 1.386 15 H HN 0.521 nan 8.280 nan 0.000 0.516 16 Q N -0.142 119.556 119.800 -0.171 0.000 2.135 16 Q HA -0.212 4.127 4.340 -0.001 0.000 0.204 16 Q C 1.366 177.038 176.000 -0.547 0.000 0.981 16 Q CA 1.937 57.525 55.803 -0.360 0.000 0.856 16 Q CB -0.040 28.524 28.738 -0.290 0.000 0.902 16 Q HN 0.559 nan 8.270 nan 0.000 0.425 17 Y N -0.411 119.716 120.300 -0.288 0.000 2.389 17 Y HA -0.002 4.548 4.550 -0.001 0.000 0.292 17 Y C 2.826 178.504 175.900 -0.370 0.000 1.117 17 Y CA 0.944 58.871 58.100 -0.287 0.000 1.195 17 Y CB -0.047 38.270 38.460 -0.238 0.000 1.076 17 Y HN 0.277 nan 8.280 nan 0.000 0.548 18 S N -0.706 114.735 115.700 -0.431 0.000 2.428 18 S HA -0.059 4.410 4.470 -0.001 0.000 0.230 18 S C 2.118 176.531 174.600 -0.312 0.000 1.014 18 S CA 0.984 58.910 58.200 -0.456 0.000 0.957 18 S CB -0.855 61.865 63.200 -0.799 0.000 0.784 18 S HN 0.388 nan 8.310 nan 0.000 0.499 19 G N 0.888 109.449 108.800 -0.399 0.000 2.848 19 G HA2 0.083 4.042 3.960 -0.001 0.000 0.208 19 G HA3 0.083 4.042 3.960 -0.001 0.000 0.208 19 G C 1.558 176.290 174.900 -0.280 0.000 1.152 19 G CA -0.207 44.651 45.100 -0.403 0.000 0.789 19 G HN 0.506 nan 8.290 nan 0.000 0.531 20 R N 0.135 120.491 120.500 -0.241 0.000 2.062 20 R HA 0.122 4.462 4.340 -0.001 0.000 0.226 20 R C 0.290 176.514 176.300 -0.126 0.000 1.125 20 R CA 0.902 56.893 56.100 -0.181 0.000 0.966 20 R CB 0.070 30.271 30.300 -0.164 0.000 0.861 20 R HN 0.434 nan 8.270 nan 0.000 0.433 21 E N -0.832 119.303 120.200 -0.109 0.000 2.317 21 E HA 0.417 4.767 4.350 -0.001 0.000 0.270 21 E C -0.065 176.494 176.600 -0.069 0.000 0.885 21 E CA -0.451 55.903 56.400 -0.076 0.000 0.760 21 E CB 1.983 31.649 29.700 -0.056 0.000 1.227 21 E HN 0.182 nan 8.360 nan 0.000 0.434 22 G N 2.796 111.564 108.800 -0.053 0.000 2.651 22 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.315 22 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.315 22 G C -0.082 174.790 174.900 -0.046 0.000 1.258 22 G CA 0.614 45.691 45.100 -0.039 0.000 1.002 22 G HN 0.739 nan 8.290 nan 0.000 0.551 23 D N 1.498 121.882 120.400 -0.027 0.000 2.382 23 D HA 0.200 4.840 4.640 -0.001 0.000 0.259 23 D C 1.458 177.719 176.300 -0.065 0.000 1.224 23 D CA -0.127 53.863 54.000 -0.017 0.000 0.894 23 D CB 0.661 41.482 40.800 0.035 0.000 1.127 23 D HN 0.306 nan 8.370 nan 0.000 0.487 24 K N 2.877 123.182 120.400 -0.159 0.000 2.525 24 K HA -0.053 4.267 4.320 -0.001 0.000 0.192 24 K C 0.429 176.844 176.600 -0.309 0.000 1.029 24 K CA 0.376 56.500 56.287 -0.271 0.000 1.029 24 K CB 0.185 32.485 32.500 -0.333 0.000 0.814 24 K HN 0.553 nan 8.250 nan 0.000 0.503 25 H N -0.188 118.959 119.070 0.128 0.000 2.785 25 H HA 0.316 4.872 4.556 -0.001 0.000 0.268 25 H C -0.291 175.242 175.328 0.342 0.000 1.153 25 H CA -0.130 56.073 56.048 0.259 0.000 1.111 25 H CB 0.923 30.811 29.762 0.211 0.000 1.633 25 H HN -0.029 nan 8.280 nan 0.000 0.576 26 K N 0.957 121.502 120.400 0.242 0.000 2.477 26 K HA 0.461 4.781 4.320 -0.001 0.000 0.255 26 K C -0.822 175.795 176.600 0.029 0.000 0.952 26 K CA -0.779 55.652 56.287 0.240 0.000 0.826 26 K CB 2.936 35.548 32.500 0.188 0.000 1.331 26 K HN -0.086 nan 8.250 nan 0.000 0.437 27 L N 3.582 124.824 121.223 0.031 0.000 2.260 27 L HA 0.308 4.647 4.340 -0.001 0.000 0.289 27 L C 0.449 177.321 176.870 0.004 0.000 1.057 27 L CA -0.541 54.269 54.840 -0.051 0.000 0.811 27 L CB 0.399 42.432 42.059 -0.045 0.000 1.184 27 L HN 0.537 nan 8.230 nan 0.000 0.429 28 K N 2.840 123.231 120.400 -0.015 0.000 2.102 28 K HA 0.310 4.630 4.320 -0.001 0.000 0.244 28 K C 0.334 176.928 176.600 -0.010 0.000 1.021 28 K CA -0.757 55.527 56.287 -0.005 0.000 0.913 28 K CB 1.208 33.702 32.500 -0.010 0.000 1.062 28 K HN 0.353 nan 8.250 nan 0.000 0.485 29 K N 0.466 120.861 120.400 -0.010 0.000 2.044 29 K HA -0.210 4.110 4.320 -0.001 0.000 0.210 29 K C 2.335 178.926 176.600 -0.014 0.000 1.049 29 K CA 2.348 58.627 56.287 -0.014 0.000 0.927 29 K CB -0.373 32.119 32.500 -0.014 0.000 0.713 29 K HN 0.801 nan 8.250 nan 0.000 0.443 30 S N 1.311 117.005 115.700 -0.010 0.000 2.387 30 S HA -0.236 4.233 4.470 -0.001 0.000 0.230 30 S C 1.835 176.439 174.600 0.006 0.000 1.035 30 S CA 1.588 59.786 58.200 -0.005 0.000 1.014 30 S CB -0.360 62.837 63.200 -0.006 0.000 0.836 30 S HN 0.355 nan 8.310 nan 0.000 0.466 31 E N 0.896 121.097 120.200 0.002 0.000 2.112 31 E HA 0.124 4.474 4.350 -0.001 0.000 0.190 31 E C 2.151 178.753 176.600 0.002 0.000 0.979 31 E CA 0.704 57.122 56.400 0.030 0.000 0.814 31 E CB -0.268 29.425 29.700 -0.010 0.000 0.762 31 E HN 0.420 nan 8.360 nan 0.000 0.460 32 L N 1.523 122.732 121.223 -0.024 0.000 2.017 32 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 32 L C 2.562 179.407 176.870 -0.041 0.000 1.073 32 L CA 1.498 56.318 54.840 -0.033 0.000 0.745 32 L CB -0.195 41.847 42.059 -0.029 0.000 0.894 32 L HN 0.087 nan 8.230 nan 0.000 0.432 33 K N -0.377 120.007 120.400 -0.027 0.000 2.032 33 K HA -0.228 4.092 4.320 -0.001 0.000 0.209 33 K C 1.882 178.462 176.600 -0.033 0.000 1.048 33 K CA 1.595 57.870 56.287 -0.021 0.000 0.927 33 K CB 0.064 32.558 32.500 -0.011 0.000 0.712 33 K HN 0.279 nan 8.250 nan 0.000 0.441 34 E N 1.109 121.298 120.200 -0.018 0.000 2.077 34 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 34 E C 2.062 178.522 176.600 -0.234 0.000 0.989 34 E CA 0.832 57.235 56.400 0.005 0.000 0.800 34 E CB -0.437 29.367 29.700 0.172 0.000 0.746 34 E HN 0.374 nan 8.360 nan 0.000 0.452 35 L N 0.702 121.607 121.223 -0.529 0.000 1.970 35 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 35 L C 2.424 179.088 176.870 -0.344 0.000 1.071 35 L CA 1.369 55.654 54.840 -0.926 0.000 0.751 35 L CB -0.293 41.376 42.059 -0.650 0.000 0.889 35 L HN 0.058 nan 8.230 nan 0.000 0.432 36 I N 0.195 120.702 120.570 -0.105 0.000 2.151 36 I HA -0.401 3.768 4.170 -0.001 0.000 0.243 36 I C 2.088 178.183 176.117 -0.037 0.000 1.080 36 I CA 2.279 63.585 61.300 0.011 0.000 1.339 36 I CB -0.588 37.462 38.000 0.083 0.000 1.039 36 I HN 0.438 nan 8.210 nan 0.000 0.409 37 N N 0.343 119.011 118.700 -0.053 0.000 2.244 37 N HA -0.118 4.622 4.740 -0.001 0.000 0.183 37 N C 1.344 176.827 175.510 -0.045 0.000 1.016 37 N CA 0.865 53.891 53.050 -0.039 0.000 0.866 37 N CB 0.015 38.489 38.487 -0.021 0.000 0.980 37 N HN 0.414 nan 8.380 nan 0.000 0.430 38 N N 0.010 118.675 118.700 -0.057 0.000 2.368 38 N HA 0.029 4.769 4.740 -0.001 0.000 0.178 38 N C 0.653 176.156 175.510 -0.012 0.000 1.076 38 N CA 0.554 53.601 53.050 -0.005 0.000 0.889 38 N CB 0.539 39.088 38.487 0.104 0.000 1.040 38 N HN 0.225 nan 8.380 nan 0.000 0.463 39 E N 0.191 120.344 120.200 -0.078 0.000 2.490 39 E HA 0.244 4.593 4.350 -0.001 0.000 0.209 39 E C 0.734 177.278 176.600 -0.093 0.000 0.971 39 E CA 0.149 56.517 56.400 -0.053 0.000 0.988 39 E CB 1.050 30.719 29.700 -0.051 0.000 1.029 39 E HN 0.231 nan 8.360 nan 0.000 0.496 40 L N 1.177 122.346 121.223 -0.090 0.000 3.267 40 L HA 0.133 4.473 4.340 -0.001 0.000 0.289 40 L C 1.698 178.519 176.870 -0.082 0.000 1.260 40 L CA 0.042 54.815 54.840 -0.111 0.000 1.034 40 L CB 0.504 42.553 42.059 -0.017 0.000 1.413 40 L HN -0.066 nan 8.230 nan 0.000 0.594 41 S N -1.537 114.093 115.700 -0.117 0.000 2.440 41 S HA -0.211 4.258 4.470 -0.001 0.000 0.238 41 S C 1.516 175.939 174.600 -0.296 0.000 1.010 41 S CA 1.337 59.421 58.200 -0.193 0.000 0.972 41 S CB -0.358 62.691 63.200 -0.253 0.000 0.774 41 S HN 0.571 nan 8.310 nan 0.000 0.501 42 H N -0.647 118.369 119.070 -0.090 0.000 2.497 42 H HA 0.324 4.880 4.556 -0.000 0.000 0.282 42 H C 1.121 176.571 175.328 0.205 0.000 1.003 42 H CA 1.073 57.124 56.048 0.005 0.000 1.307 42 H CB -0.088 29.652 29.762 -0.037 0.000 1.437 42 H HN 0.396 nan 8.280 nan 0.000 0.544 43 F N -0.142 119.822 119.950 0.024 0.000 2.505 43 F HA 0.320 4.846 4.527 -0.001 0.000 0.289 43 F C 0.449 176.216 175.800 -0.055 0.000 1.101 43 F CA 0.174 58.147 58.000 -0.044 0.000 1.446 43 F CB 0.159 39.122 39.000 -0.061 0.000 1.123 43 F HN -0.063 nan 8.300 nan 0.000 0.564 44 L N -0.138 121.179 121.223 0.158 0.000 2.388 44 L HA 0.345 4.685 4.340 -0.001 0.000 0.264 44 L C -0.171 176.727 176.870 0.045 0.000 0.998 44 L CA -1.064 53.831 54.840 0.091 0.000 0.817 44 L CB 2.387 44.518 42.059 0.119 0.000 1.338 44 L HN -0.191 nan 8.230 nan 0.000 0.414 45 E N 1.471 121.690 120.200 0.032 0.000 2.442 45 E HA -0.030 4.320 4.350 -0.001 0.000 0.262 45 E C -0.275 176.330 176.600 0.009 0.000 1.004 45 E CA 0.176 56.584 56.400 0.012 0.000 0.928 45 E CB 0.679 30.386 29.700 0.012 0.000 0.937 45 E HN 0.375 nan 8.360 nan 0.000 0.446 46 E N 2.408 122.603 120.200 -0.008 0.000 2.452 46 E HA -0.033 4.317 4.350 -0.001 0.000 0.261 46 E C -0.655 175.943 176.600 -0.002 0.000 0.987 46 E CA -0.115 56.279 56.400 -0.010 0.000 0.926 46 E CB 0.491 30.179 29.700 -0.020 0.000 0.934 46 E HN 0.308 nan 8.360 nan 0.000 0.452 47 I N 5.089 125.659 120.570 0.000 0.000 2.325 47 I HA 0.087 4.256 4.170 -0.001 0.000 0.291 47 I C 0.849 176.964 176.117 -0.004 0.000 1.019 47 I CA 0.123 61.422 61.300 -0.000 0.000 1.302 47 I CB 1.062 39.062 38.000 0.000 0.000 1.401 47 I HN 0.485 nan 8.210 nan 0.000 0.485 48 K N 4.279 124.677 120.400 -0.004 0.000 2.402 48 K HA 0.272 4.592 4.320 -0.001 0.000 0.204 48 K C -0.264 176.333 176.600 -0.005 0.000 1.056 48 K CA 0.050 56.334 56.287 -0.005 0.000 1.069 48 K CB 0.705 33.202 32.500 -0.005 0.000 0.888 48 K HN 0.458 nan 8.250 nan 0.000 0.546 49 E N 0.554 120.751 120.200 -0.005 0.000 2.272 49 E HA 0.059 4.408 4.350 -0.001 0.000 0.269 49 E C -0.200 176.396 176.600 -0.007 0.000 0.877 49 E CA -0.286 56.111 56.400 -0.005 0.000 0.755 49 E CB 2.108 31.805 29.700 -0.005 0.000 1.192 49 E HN -0.109 nan 8.360 nan 0.000 0.422 50 Q N 1.796 121.591 119.800 -0.007 0.000 2.124 50 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 50 Q C 1.454 177.448 176.000 -0.010 0.000 0.977 50 Q CA 1.902 57.700 55.803 -0.008 0.000 0.850 50 Q CB 0.265 28.998 28.738 -0.007 0.000 0.901 50 Q HN 0.467 nan 8.270 nan 0.000 0.429 51 E N -0.619 119.576 120.200 -0.008 0.000 2.268 51 E HA -0.108 4.241 4.350 -0.001 0.000 0.195 51 E C 1.913 178.507 176.600 -0.010 0.000 0.995 51 E CA 1.090 57.485 56.400 -0.009 0.000 0.836 51 E CB -0.397 29.299 29.700 -0.007 0.000 0.763 51 E HN 0.297 nan 8.360 nan 0.000 0.491 52 V N 1.599 121.507 119.914 -0.010 0.000 2.323 52 V HA -0.193 3.927 4.120 -0.001 0.000 0.244 52 V C 2.661 178.744 176.094 -0.018 0.000 1.041 52 V CA 1.226 63.520 62.300 -0.011 0.000 1.025 52 V CB -0.444 31.375 31.823 -0.007 0.000 0.656 52 V HN 0.068 nan 8.190 nan 0.000 0.451 53 V N 0.484 120.387 119.914 -0.018 0.000 2.282 53 V HA -0.337 3.783 4.120 -0.001 0.000 0.249 53 V C 2.315 178.391 176.094 -0.030 0.000 1.057 53 V CA 2.462 64.747 62.300 -0.025 0.000 1.032 53 V CB -0.780 31.032 31.823 -0.019 0.000 0.645 53 V HN 0.546 nan 8.190 nan 0.000 0.447 54 D N -0.338 120.049 120.400 -0.022 0.000 2.123 54 D HA -0.183 4.456 4.640 -0.001 0.000 0.196 54 D C 2.174 178.458 176.300 -0.026 0.000 0.992 54 D CA 1.663 55.651 54.000 -0.021 0.000 0.833 54 D CB -0.224 40.568 40.800 -0.015 0.000 0.954 54 D HN 0.498 nan 8.370 nan 0.000 0.455 55 K N 0.508 120.893 120.400 -0.025 0.000 2.062 55 K HA -0.043 4.277 4.320 -0.001 0.000 0.205 55 K C 1.784 178.360 176.600 -0.041 0.000 1.051 55 K CA 0.830 57.102 56.287 -0.026 0.000 0.941 55 K CB -0.300 32.189 32.500 -0.019 0.000 0.719 55 K HN -0.043 nan 8.250 nan 0.000 0.440 56 V N 1.105 120.987 119.914 -0.054 0.000 2.295 56 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 56 V C 2.453 178.475 176.094 -0.120 0.000 1.049 56 V CA 2.000 64.243 62.300 -0.095 0.000 1.024 56 V CB -0.577 31.177 31.823 -0.114 0.000 0.648 56 V HN 0.444 nan 8.190 nan 0.000 0.447 57 M N 1.469 121.015 119.600 -0.090 0.000 2.065 57 M HA -0.240 4.240 4.480 -0.001 0.000 0.259 57 M C 2.245 178.511 176.300 -0.056 0.000 1.069 57 M CA 2.457 57.712 55.300 -0.075 0.000 1.110 57 M CB -0.818 31.755 32.600 -0.044 0.000 1.328 57 M HN 0.612 nan 8.290 nan 0.000 0.405 58 E N -2.147 118.029 120.200 -0.041 0.000 2.204 58 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 58 E C 1.516 178.098 176.600 -0.031 0.000 0.990 58 E CA 1.750 58.134 56.400 -0.028 0.000 0.821 58 E CB -0.702 28.987 29.700 -0.019 0.000 0.750 58 E HN 0.514 nan 8.360 nan 0.000 0.477 59 T N 1.474 116.001 114.554 -0.046 0.000 2.701 59 T HA -0.034 4.316 4.350 -0.001 0.000 0.263 59 T C 1.810 176.478 174.700 -0.054 0.000 1.040 59 T CA 1.269 63.341 62.100 -0.046 0.000 1.147 59 T CB -0.133 68.702 68.868 -0.055 0.000 0.865 59 T HN 0.149 nan 8.240 nan 0.000 0.426 60 L N 0.634 121.801 121.223 -0.093 0.000 2.240 60 L HA 0.089 4.429 4.340 -0.001 0.000 0.211 60 L C 1.026 177.875 176.870 -0.034 0.000 1.106 60 L CA 0.434 55.216 54.840 -0.095 0.000 0.793 60 L CB -0.340 41.592 42.059 -0.211 0.000 0.927 60 L HN 0.164 nan 8.230 nan 0.000 0.446 61 D N -0.015 120.369 120.400 -0.026 0.000 2.398 61 D HA 0.006 4.646 4.640 -0.001 0.000 0.250 61 D C 1.093 177.395 176.300 0.003 0.000 1.287 61 D CA 0.115 54.116 54.000 0.001 0.000 0.992 61 D CB 0.723 41.524 40.800 0.002 0.000 1.071 61 D HN 0.011 nan 8.370 nan 0.000 0.514 62 S N 2.217 117.922 115.700 0.009 0.000 2.461 62 S HA -0.125 4.344 4.470 -0.001 0.000 0.228 62 S C 1.113 175.720 174.600 0.012 0.000 1.005 62 S CA 0.456 58.660 58.200 0.008 0.000 0.942 62 S CB -0.018 63.187 63.200 0.008 0.000 0.776 62 S HN 0.648 nan 8.310 nan 0.000 0.514 63 D N 0.475 120.887 120.400 0.019 0.000 2.349 63 D HA 0.279 4.919 4.640 -0.001 0.000 0.214 63 D C 1.158 177.469 176.300 0.019 0.000 1.063 63 D CA 0.394 54.406 54.000 0.021 0.000 0.847 63 D CB -0.651 40.165 40.800 0.028 0.000 0.933 63 D HN 0.317 nan 8.370 nan 0.000 0.513 64 G N 1.830 110.640 108.800 0.016 0.000 2.176 64 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.252 64 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.252 64 G C 0.489 175.399 174.900 0.016 0.000 1.024 64 G CA 0.534 45.642 45.100 0.013 0.000 0.755 64 G HN 0.559 nan 8.290 nan 0.000 0.507 65 D N -1.106 119.308 120.400 0.023 0.000 2.369 65 D HA 0.368 5.008 4.640 -0.001 0.000 0.211 65 D C 1.768 178.083 176.300 0.025 0.000 1.077 65 D CA 0.756 54.772 54.000 0.027 0.000 0.842 65 D CB -0.389 40.433 40.800 0.037 0.000 0.947 65 D HN 1.502 nan 8.370 nan 0.000 0.509 66 G N -0.217 108.595 108.800 0.021 0.000 2.176 66 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.232 66 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.232 66 G C 0.042 174.953 174.900 0.018 0.000 0.986 66 G CA 0.167 45.276 45.100 0.014 0.000 0.643 66 G HN 0.463 nan 8.290 nan 0.000 0.522 67 E N -1.290 118.931 120.200 0.034 0.000 2.433 67 E HA 0.554 4.904 4.350 -0.001 0.000 0.273 67 E C -0.956 175.691 176.600 0.078 0.000 0.950 67 E CA -0.550 55.881 56.400 0.050 0.000 0.796 67 E CB 2.371 32.107 29.700 0.060 0.000 1.330 67 E HN 0.359 nan 8.360 nan 0.000 0.455 68 C N 2.661 122.031 119.300 0.117 0.000 2.293 68 C HA 0.373 4.833 4.460 -0.001 0.000 0.323 68 C C -0.433 174.748 174.990 0.319 0.000 1.240 68 C CA -0.558 58.566 59.018 0.177 0.000 1.497 68 C CB -1.241 26.601 27.740 0.170 0.000 2.171 68 C HN 0.744 nan 8.230 nan 0.000 0.465 69 D N 2.874 123.437 120.400 0.272 0.000 2.478 69 D HA 0.136 4.776 4.640 -0.001 0.000 0.269 69 D C 0.742 177.162 176.300 0.200 0.000 1.232 69 D CA -0.792 53.401 54.000 0.323 0.000 1.059 69 D CB 0.165 41.087 40.800 0.203 0.000 1.104 69 D HN 0.398 nan 8.370 nan 0.000 0.566 70 F N -0.228 119.597 119.950 -0.209 0.000 2.186 70 F HA -0.136 4.391 4.527 -0.001 0.000 0.299 70 F C 2.150 177.837 175.800 -0.187 0.000 1.090 70 F CA 1.398 59.004 58.000 -0.656 0.000 1.307 70 F CB -0.044 38.530 39.000 -0.711 0.000 1.019 70 F HN 0.141 nan 8.300 nan 0.000 0.489 71 Q N 0.500 120.240 119.800 -0.100 0.000 2.119 71 Q HA -0.167 4.173 4.340 -0.001 0.000 0.201 71 Q C 2.114 178.052 176.000 -0.104 0.000 0.972 71 Q CA 1.679 57.409 55.803 -0.122 0.000 0.847 71 Q CB -0.476 28.256 28.738 -0.011 0.000 0.903 71 Q HN 0.581 nan 8.270 nan 0.000 0.433 72 E N -0.203 119.989 120.200 -0.013 0.000 2.106 72 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 72 E C 1.655 178.306 176.600 0.084 0.000 0.984 72 E CA 0.656 57.078 56.400 0.037 0.000 0.806 72 E CB -0.184 29.562 29.700 0.076 0.000 0.750 72 E HN 0.208 nan 8.360 nan 0.000 0.458 73 F N 1.236 121.141 119.950 -0.075 0.000 2.146 73 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 73 F C 2.067 177.795 175.800 -0.120 0.000 1.096 73 F CA 1.140 59.141 58.000 0.002 0.000 1.275 73 F CB 0.010 39.031 39.000 0.035 0.000 1.008 73 F HN -0.068 nan 8.300 nan 0.000 0.480 74 M N 0.464 119.797 119.600 -0.445 0.000 2.117 74 M HA -0.155 4.325 4.480 -0.001 0.000 0.262 74 M C 2.560 178.698 176.300 -0.269 0.000 1.065 74 M CA 1.577 56.597 55.300 -0.467 0.000 1.114 74 M CB -1.988 30.337 32.600 -0.458 0.000 1.361 74 M HN 0.317 nan 8.290 nan 0.000 0.408 75 A N 0.218 122.948 122.820 -0.150 0.000 1.892 75 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 75 A C 2.091 179.669 177.584 -0.011 0.000 1.188 75 A CA 1.684 53.683 52.037 -0.064 0.000 0.631 75 A CB -1.110 17.879 19.000 -0.019 0.000 0.822 75 A HN 0.423 nan 8.150 nan 0.000 0.447 76 F N 0.875 120.707 119.950 -0.197 0.000 2.102 76 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 76 F C 2.349 177.998 175.800 -0.251 0.000 1.105 76 F CA 1.714 59.601 58.000 -0.188 0.000 1.239 76 F CB -0.732 38.174 39.000 -0.158 0.000 0.991 76 F HN 0.030 nan 8.300 nan 0.000 0.474 77 V N 0.505 120.131 119.914 -0.481 0.000 2.407 77 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 77 V C 2.754 178.665 176.094 -0.306 0.000 1.055 77 V CA 1.696 63.677 62.300 -0.532 0.000 1.049 77 V CB -1.683 29.797 31.823 -0.572 0.000 0.662 77 V HN 0.457 nan 8.190 nan 0.000 0.455 78 A N -0.599 122.089 122.820 -0.220 0.000 1.930 78 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 78 A C 2.252 179.766 177.584 -0.117 0.000 1.175 78 A CA 1.997 53.948 52.037 -0.143 0.000 0.627 78 A CB -0.452 18.482 19.000 -0.109 0.000 0.815 78 A HN 0.480 nan 8.150 nan 0.000 0.443 79 M N -0.595 118.946 119.600 -0.099 0.000 2.073 79 M HA -0.178 4.302 4.480 -0.001 0.000 0.258 79 M C 2.114 178.346 176.300 -0.113 0.000 1.070 79 M CA 1.854 57.116 55.300 -0.064 0.000 1.103 79 M CB -0.622 31.991 32.600 0.023 0.000 1.321 79 M HN 0.423 nan 8.290 nan 0.000 0.405 80 I N -0.640 119.808 120.570 -0.202 0.000 2.202 80 I HA -0.245 3.925 4.170 -0.001 0.000 0.242 80 I C 2.291 178.302 176.117 -0.177 0.000 1.091 80 I CA 1.373 62.542 61.300 -0.219 0.000 1.368 80 I CB -0.756 37.062 38.000 -0.304 0.000 1.058 80 I HN 0.310 nan 8.210 nan 0.000 0.410 81 T N -0.194 114.276 114.554 -0.141 0.000 2.867 81 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 81 T C 1.907 176.571 174.700 -0.060 0.000 1.057 81 T CA 1.812 63.858 62.100 -0.090 0.000 1.136 81 T CB -0.339 68.486 68.868 -0.071 0.000 0.874 81 T HN 0.351 nan 8.240 nan 0.000 0.466 82 T N 1.927 116.441 114.554 -0.067 0.000 2.777 82 T HA 0.021 4.370 4.350 -0.001 0.000 0.266 82 T C 2.431 177.111 174.700 -0.033 0.000 1.040 82 T CA 1.094 63.176 62.100 -0.031 0.000 1.141 82 T CB -0.465 68.377 68.868 -0.044 0.000 0.868 82 T HN 0.437 nan 8.240 nan 0.000 0.444 83 A N 0.533 123.302 122.820 -0.084 0.000 1.898 83 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 83 A C 2.687 180.191 177.584 -0.135 0.000 1.181 83 A CA 1.381 53.352 52.037 -0.110 0.000 0.620 83 A CB -1.258 17.664 19.000 -0.129 0.000 0.819 83 A HN 0.625 nan 8.150 nan 0.000 0.442 84 C N -1.490 117.701 119.300 -0.182 0.000 2.432 84 C HA -0.108 4.352 4.460 -0.001 0.000 0.277 84 C C 2.646 177.620 174.990 -0.026 0.000 1.249 84 C CA 1.085 59.992 59.018 -0.186 0.000 1.725 84 C CB -1.486 26.064 27.740 -0.317 0.000 2.028 84 C HN 0.764 nan 8.230 nan 0.000 0.477 85 H N 0.902 119.921 119.070 -0.086 0.000 2.319 85 H HA -0.167 4.388 4.556 -0.001 0.000 0.299 85 H C 2.071 177.298 175.328 -0.168 0.000 1.092 85 H CA 2.201 58.222 56.048 -0.044 0.000 1.302 85 H CB -0.122 29.625 29.762 -0.025 0.000 1.373 85 H HN 0.433 nan 8.280 nan 0.000 0.497 86 E N -0.077 119.958 120.200 -0.275 0.000 2.077 86 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 86 E C 2.063 178.107 176.600 -0.926 0.000 0.989 86 E CA 1.159 57.224 56.400 -0.559 0.000 0.800 86 E CB -0.454 29.092 29.700 -0.258 0.000 0.746 86 E HN 0.429 nan 8.360 nan 0.000 0.452 87 F N 0.972 120.565 119.950 -0.595 0.000 2.171 87 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 87 F C 0.532 176.140 175.800 -0.320 0.000 1.090 87 F CA 0.848 58.585 58.000 -0.439 0.000 1.293 87 F CB -0.343 38.512 39.000 -0.242 0.000 1.013 87 F HN 0.064 nan 8.300 nan 0.000 0.486 88 F N 0.000 119.868 119.950 -0.136 0.000 2.286 88 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 88 F CA 0.000 57.879 58.000 -0.201 0.000 1.383 88 F CB 0.000 38.847 39.000 -0.255 0.000 1.145 88 F HN 0.000 nan 8.300 nan 0.000 0.574