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 1efx_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0.000 176.287 176.300 -0.022 0.000 1.140 0 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 0 M CB 0.000 32.605 32.600 0.009 0.000 1.302 1 I N 4.270 124.804 120.570 -0.060 0.000 2.845 1 I HA -0.021 4.149 4.170 0.000 0.000 0.296 1 I C -0.517 175.568 176.117 -0.053 0.000 1.216 1 I CA 1.137 62.393 61.300 -0.073 0.000 1.438 1 I CB 0.503 38.428 38.000 -0.124 0.000 1.342 1 I HN 0.718 nan 8.210 nan 0.000 0.577 2 Q N 7.514 127.306 119.800 -0.013 0.000 2.484 2 Q HA 0.678 5.018 4.340 0.000 0.000 0.285 2 Q C -1.336 174.700 176.000 0.060 0.000 1.097 2 Q CA -1.086 54.744 55.803 0.045 0.000 0.802 2 Q CB 2.603 31.349 28.738 0.013 0.000 1.444 2 Q HN 0.621 nan 8.270 nan 0.000 0.429 3 R N 0.395 120.982 120.500 0.144 0.000 2.535 3 R HA 0.391 4.731 4.340 0.000 0.000 0.274 3 R C -1.167 175.284 176.300 0.252 0.000 1.090 3 R CA -0.537 55.662 56.100 0.165 0.000 0.930 3 R CB 2.280 32.686 30.300 0.176 0.000 1.223 3 R HN 0.525 nan 8.270 nan 0.000 0.441 4 T N 4.400 119.064 114.554 0.184 0.000 2.913 4 T HA 0.214 4.564 4.350 0.000 0.000 0.297 4 T C -2.129 172.731 174.700 0.266 0.000 1.029 4 T CA -0.967 61.259 62.100 0.210 0.000 1.104 4 T CB 0.796 69.731 68.868 0.112 0.000 0.964 4 T HN 0.336 nan 8.240 nan 0.000 0.532 5 P HA 0.227 nan 4.420 nan 0.000 0.281 5 P C -0.413 176.942 177.300 0.093 0.000 1.286 5 P CA -0.512 62.682 63.100 0.157 0.000 0.772 5 P CB 0.612 32.269 31.700 -0.071 0.000 0.862 6 K N 3.607 124.081 120.400 0.124 0.000 2.319 6 K HA 0.389 4.709 4.320 0.000 0.000 0.265 6 K C 0.330 176.984 176.600 0.089 0.000 1.000 6 K CA -0.146 56.208 56.287 0.112 0.000 0.943 6 K CB 0.485 33.071 32.500 0.143 0.000 0.950 6 K HN 0.500 nan 8.250 nan 0.000 0.485 7 I N 1.719 122.348 120.570 0.099 0.000 2.571 7 I HA 0.172 4.342 4.170 0.000 0.000 0.289 7 I C -0.822 175.388 176.117 0.154 0.000 1.115 7 I CA -0.683 60.682 61.300 0.108 0.000 1.045 7 I CB 2.114 40.149 38.000 0.058 0.000 1.238 7 I HN 0.415 nan 8.210 nan 0.000 0.424 8 Q N 5.048 124.988 119.800 0.234 0.000 2.304 8 Q HA 0.567 4.907 4.340 0.000 0.000 0.270 8 Q C -1.326 174.926 176.000 0.420 0.000 1.035 8 Q CA -0.771 55.191 55.803 0.265 0.000 0.781 8 Q CB 3.692 32.540 28.738 0.184 0.000 1.261 8 Q HN 0.412 nan 8.270 nan 0.000 0.444 9 V N 4.006 124.158 119.914 0.396 0.000 2.427 9 V HA 0.604 4.724 4.120 0.000 0.000 0.286 9 V C -0.839 175.656 176.094 0.669 0.000 1.034 9 V CA -0.488 62.071 62.300 0.431 0.000 0.893 9 V CB 0.311 32.346 31.823 0.353 0.000 0.982 9 V HN 0.747 nan 8.190 nan 0.000 0.452 10 Y N 1.440 121.895 120.300 0.260 0.000 2.779 10 Y HA 0.723 5.274 4.550 0.000 0.000 0.340 10 Y C -0.516 175.521 175.900 0.228 0.000 1.252 10 Y CA -1.451 56.871 58.100 0.369 0.000 1.072 10 Y CB 0.894 39.499 38.460 0.242 0.000 1.343 10 Y HN 0.563 nan 8.280 nan 0.000 0.450 11 S N 0.905 116.854 115.700 0.416 0.000 2.549 11 S HA 0.463 4.933 4.470 0.000 0.000 0.297 11 S C 0.735 175.478 174.600 0.239 0.000 1.115 11 S CA -0.495 57.866 58.200 0.268 0.000 1.059 11 S CB 2.285 65.749 63.200 0.440 0.000 1.046 11 S HN 1.072 nan 8.310 nan 0.000 0.506 12 R N 1.072 121.666 120.500 0.157 0.000 2.094 12 R HA -0.111 4.229 4.340 0.000 0.000 0.239 12 R C 0.132 176.373 176.300 -0.098 0.000 1.137 12 R CA 1.434 57.542 56.100 0.013 0.000 0.943 12 R CB -0.245 30.056 30.300 0.001 0.000 0.850 12 R HN 0.782 nan 8.270 nan 0.000 0.433 13 H N -0.431 118.754 119.070 0.192 0.000 2.573 13 H HA 0.303 4.859 4.556 0.000 0.000 0.351 13 H C -2.274 173.147 175.328 0.155 0.000 1.163 13 H CA -2.660 53.477 56.048 0.147 0.000 1.205 13 H CB 1.420 31.251 29.762 0.116 0.000 1.605 13 H HN 0.051 nan 8.280 nan 0.000 0.525 14 P HA -0.064 nan 4.420 nan 0.000 0.255 14 P C -0.471 176.940 177.300 0.185 0.000 1.161 14 P CA 0.281 63.495 63.100 0.190 0.000 0.768 14 P CB -0.042 31.740 31.700 0.137 0.000 0.746 15 A N 4.661 127.620 122.820 0.231 0.000 2.555 15 A HA 0.265 4.585 4.320 0.000 0.000 0.233 15 A C 0.485 178.149 177.584 0.133 0.000 1.060 15 A CA 0.403 52.587 52.037 0.245 0.000 0.759 15 A CB -0.237 19.028 19.000 0.443 0.000 0.995 15 A HN 0.666 nan 8.150 nan 0.000 0.506 16 E N 2.336 122.589 120.200 0.087 0.000 2.879 16 E HA 0.113 4.463 4.350 0.000 0.000 0.345 16 E C -1.223 175.386 176.600 0.015 0.000 0.955 16 E CA -0.955 55.473 56.400 0.047 0.000 0.801 16 E CB 0.048 29.767 29.700 0.031 0.000 1.324 16 E HN 0.603 nan 8.360 nan 0.000 0.417 17 N N 1.996 120.717 118.700 0.035 0.000 2.139 17 N HA -0.048 4.692 4.740 0.000 0.000 0.251 17 N C 1.344 176.849 175.510 -0.008 0.000 1.227 17 N CA 2.481 55.546 53.050 0.025 0.000 0.839 17 N CB 0.382 38.894 38.487 0.041 0.000 1.081 17 N HN 1.082 nan 8.380 nan 0.000 0.460 18 G N 0.128 108.918 108.800 -0.017 0.000 2.353 18 G HA2 -0.350 3.610 3.960 0.000 0.000 0.258 18 G HA3 -0.350 3.610 3.960 0.000 0.000 0.258 18 G C 0.311 175.177 174.900 -0.056 0.000 1.013 18 G CA 0.864 45.947 45.100 -0.028 0.000 0.622 18 G HN 0.604 nan 8.290 nan 0.000 0.535 19 K N 1.086 121.440 120.400 -0.077 0.000 2.090 19 K HA 0.554 4.874 4.320 0.000 0.000 0.249 19 K C 0.889 177.386 176.600 -0.172 0.000 0.995 19 K CA 0.232 56.459 56.287 -0.099 0.000 0.914 19 K CB 1.004 33.456 32.500 -0.079 0.000 1.057 19 K HN 0.432 nan 8.250 nan 0.000 0.462 20 S N 1.191 116.792 115.700 -0.165 0.000 2.646 20 S HA 0.420 4.890 4.470 0.000 0.000 0.276 20 S C -0.149 174.300 174.600 -0.252 0.000 1.222 20 S CA -0.602 57.459 58.200 -0.232 0.000 1.014 20 S CB 1.325 64.422 63.200 -0.173 0.000 0.991 20 S HN 0.709 nan 8.310 nan 0.000 0.533 21 N N -0.578 117.900 118.700 -0.370 0.000 3.373 21 N HA 0.415 5.155 4.740 0.000 0.000 0.275 21 N C -2.249 173.181 175.510 -0.133 0.000 1.489 21 N CA -0.551 52.387 53.050 -0.187 0.000 0.872 21 N CB 0.912 39.220 38.487 -0.298 0.000 1.555 21 N HN 0.589 nan 8.380 nan 0.000 0.500 22 F N 0.940 121.035 119.950 0.242 0.000 2.508 22 F HA 0.530 5.057 4.527 -0.000 0.000 0.325 22 F C 0.178 176.083 175.800 0.174 0.000 1.090 22 F CA -0.778 57.381 58.000 0.265 0.000 0.945 22 F CB 1.424 40.518 39.000 0.156 0.000 1.156 22 F HN 0.216 nan 8.300 nan 0.000 0.463 23 L N 4.402 125.508 121.223 -0.195 0.000 2.265 23 L HA 0.472 4.812 4.340 0.000 0.000 0.289 23 L C -0.812 175.852 176.870 -0.344 0.000 1.033 23 L CA -0.316 54.053 54.840 -0.785 0.000 0.814 23 L CB 0.248 41.319 42.059 -1.646 0.000 1.203 23 L HN 0.599 nan 8.230 nan 0.000 0.423 24 N N 3.648 122.119 118.700 -0.383 0.000 2.459 24 N HA 0.628 5.368 4.740 0.000 0.000 0.288 24 N C -1.487 173.880 175.510 -0.239 0.000 1.186 24 N CA -0.810 52.034 53.050 -0.344 0.000 0.917 24 N CB 1.872 39.894 38.487 -0.777 0.000 1.219 24 N HN 0.571 nan 8.380 nan 0.000 0.525 25 c N 2.516 121.111 118.600 -0.008 0.000 3.027 25 c HA 0.267 4.837 4.570 0.000 0.000 0.350 25 c C -1.328 172.927 174.090 0.275 0.000 1.042 25 c CA -0.656 55.753 56.329 0.134 0.000 1.350 25 c CB -1.199 41.342 42.510 0.050 0.000 1.809 25 c HN 0.803 nan 8.230 nan 0.000 0.513 26 Y N 6.195 126.649 120.300 0.257 0.000 2.452 26 Y HA 0.518 5.068 4.550 -0.000 0.000 0.348 26 Y C 0.236 176.240 175.900 0.173 0.000 0.985 26 Y CA -0.109 58.143 58.100 0.253 0.000 1.214 26 Y CB 0.965 39.618 38.460 0.321 0.000 1.136 26 Y HN 0.645 nan 8.280 nan 0.000 0.523 27 V N 4.332 124.144 119.914 -0.169 0.000 2.347 27 V HA 0.787 4.907 4.120 0.000 0.000 0.280 27 V C -0.310 175.635 176.094 -0.247 0.000 1.021 27 V CA -0.152 62.003 62.300 -0.242 0.000 0.847 27 V CB 0.497 32.073 31.823 -0.412 0.000 0.990 27 V HN 0.784 nan 8.190 nan 0.000 0.444 28 S N 2.862 118.538 115.700 -0.040 0.000 2.751 28 S HA 0.854 5.324 4.470 0.000 0.000 0.310 28 S C 1.087 175.964 174.600 0.461 0.000 1.128 28 S CA -0.127 58.212 58.200 0.232 0.000 0.931 28 S CB 1.156 64.439 63.200 0.139 0.000 1.177 28 S HN 2.525 nan 8.310 nan 0.000 0.530 29 G N 0.268 109.321 108.800 0.422 0.000 2.244 29 G HA2 -0.259 3.701 3.960 0.000 0.000 0.274 29 G HA3 -0.259 3.701 3.960 0.000 0.000 0.274 29 G C -0.081 175.062 174.900 0.405 0.000 1.002 29 G CA 1.111 46.411 45.100 0.334 0.000 0.740 29 G HN 1.269 nan 8.290 nan 0.000 0.516 30 F N -1.167 118.916 119.950 0.221 0.000 2.368 30 F HA 0.876 5.402 4.527 -0.000 0.000 0.315 30 F C 0.296 176.333 175.800 0.394 0.000 1.145 30 F CA -2.337 55.840 58.000 0.295 0.000 1.095 30 F CB 0.956 40.066 39.000 0.184 0.000 1.286 30 F HN 0.249 nan 8.300 nan 0.000 0.530 31 H N 0.521 119.849 119.070 0.431 0.000 3.136 31 H HA 0.226 4.782 4.556 0.000 0.000 0.313 31 H C -3.119 172.438 175.328 0.383 0.000 1.103 31 H CA -1.346 54.860 56.048 0.264 0.000 1.437 31 H CB 2.448 32.230 29.762 0.034 0.000 2.063 31 H HN 0.494 nan 8.280 nan 0.000 0.495 32 P HA -0.017 nan 4.420 nan 0.000 0.285 32 P C 0.732 178.040 177.300 0.014 0.000 1.282 32 P CA 0.401 63.595 63.100 0.156 0.000 0.778 32 P CB 0.822 32.639 31.700 0.195 0.000 1.222 33 S N -1.601 113.961 115.700 -0.229 0.000 2.362 33 S HA -0.079 4.391 4.470 0.000 0.000 0.221 33 S C 0.190 174.649 174.600 -0.234 0.000 1.032 33 S CA 0.337 58.180 58.200 -0.595 0.000 0.973 33 S CB -1.574 60.930 63.200 -1.161 0.000 0.849 33 S HN 0.393 nan 8.310 nan 0.000 0.465 34 D N 1.994 122.303 120.400 -0.152 0.000 2.982 34 D HA 0.276 4.916 4.640 0.000 0.000 0.222 34 D C -0.393 175.872 176.300 -0.058 0.000 1.124 34 D CA 1.076 55.034 54.000 -0.071 0.000 0.810 34 D CB -0.128 40.669 40.800 -0.005 0.000 1.152 34 D HN 0.523 nan 8.370 nan 0.000 0.538 35 I N 0.495 121.027 120.570 -0.063 0.000 2.787 35 I HA 0.179 4.349 4.170 0.000 0.000 0.294 35 I C -1.382 174.681 176.117 -0.089 0.000 1.365 35 I CA -0.772 60.469 61.300 -0.097 0.000 1.029 35 I CB 1.657 39.555 38.000 -0.170 0.000 1.313 35 I HN 0.164 nan 8.210 nan 0.000 0.431 36 E N 6.287 126.426 120.200 -0.101 0.000 2.133 36 E HA 0.505 4.855 4.350 0.000 0.000 0.274 36 E C -1.361 175.105 176.600 -0.223 0.000 0.930 36 E CA -0.687 55.644 56.400 -0.114 0.000 0.770 36 E CB 2.465 32.125 29.700 -0.066 0.000 1.104 36 E HN 0.322 nan 8.360 nan 0.000 0.403 37 V N 4.195 123.887 119.914 -0.369 0.000 2.398 37 V HA 0.197 4.317 4.120 0.000 0.000 0.282 37 V C -0.676 175.103 176.094 -0.526 0.000 1.014 37 V CA -0.866 61.058 62.300 -0.627 0.000 0.838 37 V CB 1.323 32.305 31.823 -1.401 0.000 1.018 37 V HN 0.641 nan 8.190 nan 0.000 0.432 38 D N 4.588 124.821 120.400 -0.278 0.000 2.192 38 D HA 0.522 5.162 4.640 0.000 0.000 0.246 38 D C -0.434 175.795 176.300 -0.119 0.000 1.042 38 D CA -0.311 53.595 54.000 -0.157 0.000 0.847 38 D CB 3.112 43.858 40.800 -0.090 0.000 1.186 38 D HN 0.316 nan 8.370 nan 0.000 0.461 39 L N 2.497 123.674 121.223 -0.076 0.000 2.292 39 L HA 0.397 4.737 4.340 0.000 0.000 0.284 39 L C -0.176 176.675 176.870 -0.032 0.000 1.065 39 L CA -0.538 54.267 54.840 -0.059 0.000 0.806 39 L CB 0.894 42.916 42.059 -0.061 0.000 1.175 39 L HN 0.143 nan 8.230 nan 0.000 0.431 40 L N 4.086 125.301 121.223 -0.014 0.000 2.334 40 L HA 0.566 4.906 4.340 0.000 0.000 0.273 40 L C -0.318 176.550 176.870 -0.004 0.000 1.013 40 L CA -0.657 54.177 54.840 -0.009 0.000 0.816 40 L CB 1.898 43.948 42.059 -0.014 0.000 1.278 40 L HN 0.470 nan 8.230 nan 0.000 0.431 41 K N 2.609 122.971 120.400 -0.063 0.000 2.502 41 K HA 0.265 4.585 4.320 0.000 0.000 0.254 41 K C -0.747 175.732 176.600 -0.201 0.000 0.947 41 K CA -0.548 55.610 56.287 -0.215 0.000 0.834 41 K CB 0.818 33.263 32.500 -0.092 0.000 1.112 41 K HN 0.639 nan 8.250 nan 0.000 0.427 42 N N 3.318 121.857 118.700 -0.268 0.000 2.669 42 N HA -0.237 4.503 4.740 0.000 0.000 0.266 42 N C 0.534 175.994 175.510 -0.083 0.000 1.024 42 N CA 1.589 54.547 53.050 -0.153 0.000 0.766 42 N CB -0.810 37.596 38.487 -0.135 0.000 0.898 42 N HN 1.147 nan 8.380 nan 0.000 0.548 43 G N -0.428 108.335 108.800 -0.061 0.000 2.299 43 G HA2 -0.316 3.644 3.960 0.000 0.000 0.237 43 G HA3 -0.316 3.644 3.960 0.000 0.000 0.237 43 G C -0.152 174.730 174.900 -0.030 0.000 1.027 43 G CA 0.891 45.969 45.100 -0.035 0.000 0.619 43 G HN 0.805 nan 8.290 nan 0.000 0.513 44 E N -0.689 119.489 120.200 -0.037 0.000 2.433 44 E HA 0.639 4.989 4.350 0.000 0.000 0.278 44 E C 0.004 176.590 176.600 -0.024 0.000 0.976 44 E CA -1.153 55.231 56.400 -0.026 0.000 0.793 44 E CB 1.226 30.914 29.700 -0.021 0.000 1.311 44 E HN 0.382 nan 8.360 nan 0.000 0.460 45 R N 1.133 121.622 120.500 -0.019 0.000 2.547 45 R HA -0.043 4.297 4.340 0.000 0.000 0.269 45 R C -0.570 175.725 176.300 -0.009 0.000 0.968 45 R CA 0.677 56.769 56.100 -0.015 0.000 1.101 45 R CB 0.105 30.397 30.300 -0.012 0.000 0.898 45 R HN 0.506 nan 8.270 nan 0.000 0.416 46 I N 2.950 123.517 120.570 -0.005 0.000 2.750 46 I HA 0.169 4.339 4.170 0.000 0.000 0.308 46 I C 0.692 176.810 176.117 0.002 0.000 1.016 46 I CA -0.646 60.655 61.300 0.001 0.000 1.098 46 I CB 2.141 40.143 38.000 0.004 0.000 1.279 46 I HN 0.723 nan 8.210 nan 0.000 0.454 47 E N 1.403 121.603 120.200 0.000 0.000 2.244 47 E HA 0.070 4.420 4.350 0.000 0.000 0.196 47 E C 0.170 176.767 176.600 -0.004 0.000 0.939 47 E CA 0.179 56.580 56.400 0.001 0.000 0.884 47 E CB 0.361 30.061 29.700 -0.001 0.000 0.850 47 E HN 0.294 nan 8.360 nan 0.000 0.481 48 K N 1.936 122.326 120.400 -0.016 0.000 3.245 48 K HA 0.129 4.449 4.320 0.000 0.000 0.285 48 K C -0.545 176.026 176.600 -0.049 0.000 1.156 48 K CA 0.136 56.402 56.287 -0.036 0.000 1.162 48 K CB -0.452 32.021 32.500 -0.045 0.000 1.365 48 K HN -0.029 nan 8.250 nan 0.000 0.316 49 V N 0.726 120.631 119.914 -0.015 0.000 2.532 49 V HA 0.275 4.395 4.120 0.000 0.000 0.295 49 V C 0.441 176.540 176.094 0.009 0.000 1.041 49 V CA -0.645 61.664 62.300 0.015 0.000 0.926 49 V CB 1.821 33.703 31.823 0.099 0.000 0.992 49 V HN 0.362 nan 8.190 nan 0.000 0.457 50 E N 1.632 121.813 120.200 -0.031 0.000 2.423 50 E HA 0.713 5.063 4.350 0.000 0.000 0.269 50 E C -1.648 175.001 176.600 0.082 0.000 0.948 50 E CA -0.914 55.438 56.400 -0.080 0.000 0.802 50 E CB 2.641 32.152 29.700 -0.315 0.000 1.339 50 E HN 1.002 nan 8.360 nan 0.000 0.445 51 H N -2.054 116.986 119.070 -0.050 0.000 3.029 51 H HA 0.385 4.941 4.556 0.000 0.000 0.358 51 H C -0.752 174.496 175.328 -0.134 0.000 1.129 51 H CA -0.922 54.918 56.048 -0.346 0.000 1.230 51 H CB 0.857 29.943 29.762 -1.127 0.000 1.827 51 H HN 0.451 nan 8.280 nan 0.000 0.530 52 S N 1.807 117.495 115.700 -0.020 0.000 2.592 52 S HA 0.033 4.503 4.470 0.000 0.000 0.256 52 S C -0.158 174.480 174.600 0.064 0.000 1.369 52 S CA -0.394 57.796 58.200 -0.017 0.000 0.984 52 S CB 0.306 63.485 63.200 -0.034 0.000 0.919 52 S HN 0.717 nan 8.310 nan 0.000 0.576 53 D N 0.976 121.383 120.400 0.013 0.000 2.351 53 D HA 0.156 4.796 4.640 0.000 0.000 0.251 53 D C 0.189 176.482 176.300 -0.010 0.000 1.137 53 D CA -0.216 53.795 54.000 0.019 0.000 0.879 53 D CB 0.591 41.385 40.800 -0.010 0.000 1.181 53 D HN 0.588 nan 8.370 nan 0.000 0.448 54 L N 2.338 123.556 121.223 -0.009 0.000 2.667 54 L HA -0.016 4.324 4.340 0.000 0.000 0.278 54 L C 0.064 176.876 176.870 -0.096 0.000 1.217 54 L CA 1.050 55.838 54.840 -0.086 0.000 0.935 54 L CB 0.244 42.220 42.059 -0.138 0.000 1.193 54 L HN 0.234 nan 8.230 nan 0.000 0.493 55 S N 3.740 119.296 115.700 -0.239 0.000 2.579 55 S HA 0.792 5.262 4.470 0.000 0.000 0.272 55 S C -0.850 173.511 174.600 -0.398 0.000 1.141 55 S CA -0.674 57.311 58.200 -0.358 0.000 0.843 55 S CB 0.893 63.765 63.200 -0.546 0.000 1.122 55 S HN 0.542 nan 8.310 nan 0.000 0.468 56 F N 0.177 120.020 119.950 -0.177 0.000 2.661 56 F HA 0.901 5.428 4.527 -0.000 0.000 0.347 56 F C 0.297 176.246 175.800 0.247 0.000 1.086 56 F CA -0.941 57.050 58.000 -0.015 0.000 1.016 56 F CB 0.507 39.447 39.000 -0.100 0.000 1.368 56 F HN 0.420 nan 8.300 nan 0.000 0.505 57 S N -0.366 115.606 115.700 0.453 0.000 2.718 57 S HA 0.302 4.772 4.470 0.000 0.000 0.292 57 S C 0.922 175.585 174.600 0.105 0.000 1.125 57 S CA -0.781 57.570 58.200 0.252 0.000 1.013 57 S CB 1.304 64.620 63.200 0.194 0.000 1.192 57 S HN 0.738 nan 8.310 nan 0.000 0.535 58 K N 0.969 121.346 120.400 -0.037 0.000 2.155 58 K HA -0.093 4.227 4.320 0.000 0.000 0.203 58 K C 0.713 177.093 176.600 -0.368 0.000 1.052 58 K CA 1.404 57.563 56.287 -0.213 0.000 0.948 58 K CB -0.237 32.162 32.500 -0.168 0.000 0.728 58 K HN 0.662 nan 8.250 nan 0.000 0.448 59 D N -1.211 119.087 120.400 -0.170 0.000 2.323 59 D HA -0.137 4.503 4.640 0.000 0.000 0.239 59 D C -0.242 176.068 176.300 0.016 0.000 1.129 59 D CA 0.030 53.953 54.000 -0.127 0.000 0.865 59 D CB -0.619 40.175 40.800 -0.009 0.000 0.913 59 D HN 0.444 nan 8.370 nan 0.000 0.517 60 W N 0.394 121.702 121.300 0.014 0.000 2.062 60 W HA -0.305 4.355 4.660 -0.000 0.000 0.257 60 W C 0.663 177.035 176.519 -0.245 0.000 1.024 60 W CA 0.420 57.682 57.345 -0.139 0.000 0.471 60 W CB -2.315 27.003 29.460 -0.236 0.000 2.039 60 W HN 0.194 nan 8.180 nan 0.000 1.321 61 S N 0.656 116.408 115.700 0.086 0.000 2.579 61 S HA 0.489 4.959 4.470 0.000 0.000 0.275 61 S C 0.061 174.588 174.600 -0.123 0.000 1.345 61 S CA -0.474 57.714 58.200 -0.020 0.000 1.031 61 S CB 0.913 64.183 63.200 0.117 0.000 0.892 61 S HN 0.063 nan 8.310 nan 0.000 0.529 62 F N 0.717 120.563 119.950 -0.173 0.000 2.251 62 F HA 0.663 5.190 4.527 0.000 0.000 0.302 62 F C 0.131 175.940 175.800 0.016 0.000 1.143 62 F CA -0.678 57.123 58.000 -0.332 0.000 1.104 62 F CB 0.458 38.850 39.000 -1.013 0.000 1.516 62 F HN 0.826 nan 8.300 nan 0.000 0.511 63 Y N -1.368 119.128 120.300 0.327 0.000 2.452 63 Y HA 0.626 5.176 4.550 0.000 0.000 0.323 63 Y C -2.358 173.675 175.900 0.222 0.000 1.244 63 Y CA -1.844 56.469 58.100 0.356 0.000 1.158 63 Y CB 0.078 38.582 38.460 0.073 0.000 1.332 63 Y HN 0.464 nan 8.280 nan 0.000 0.456 64 L N 3.852 125.248 121.223 0.289 0.000 2.376 64 L HA 0.702 5.042 4.340 0.000 0.000 0.258 64 L C -1.607 175.346 176.870 0.140 0.000 1.013 64 L CA -1.355 53.587 54.840 0.171 0.000 0.822 64 L CB 2.550 44.697 42.059 0.146 0.000 1.388 64 L HN 0.744 nan 8.230 nan 0.000 0.413 65 L N 1.250 122.542 121.223 0.116 0.000 2.372 65 L HA 0.534 4.874 4.340 0.000 0.000 0.273 65 L C -1.375 175.527 176.870 0.055 0.000 0.989 65 L CA 0.044 54.972 54.840 0.147 0.000 0.841 65 L CB 0.976 43.071 42.059 0.060 0.000 1.225 65 L HN 0.241 nan 8.230 nan 0.000 0.414 66 Y N 5.142 125.507 120.300 0.109 0.000 2.376 66 Y HA 0.661 5.211 4.550 -0.000 0.000 0.325 66 Y C -0.187 175.873 175.900 0.267 0.000 1.199 66 Y CA 0.008 58.243 58.100 0.226 0.000 1.206 66 Y CB 1.331 39.866 38.460 0.125 0.000 1.229 66 Y HN 0.607 nan 8.280 nan 0.000 0.480 67 Y N -1.924 118.451 120.300 0.126 0.000 2.905 67 Y HA 0.767 5.317 4.550 0.000 0.000 0.322 67 Y C -0.910 175.038 175.900 0.081 0.000 1.455 67 Y CA -2.175 55.961 58.100 0.060 0.000 1.083 67 Y CB 1.155 39.653 38.460 0.063 0.000 1.473 67 Y HN 0.547 nan 8.280 nan 0.000 0.449 68 T N 0.231 114.880 114.554 0.158 0.000 3.542 68 T HA 0.253 4.603 4.350 0.000 0.000 0.433 68 T C -1.482 173.164 174.700 -0.089 0.000 1.572 68 T CA -0.509 61.571 62.100 -0.032 0.000 1.107 68 T CB 0.674 69.488 68.868 -0.091 0.000 1.511 68 T HN 1.094 nan 8.240 nan 0.000 0.456 69 E N 2.948 122.956 120.200 -0.322 0.000 2.438 69 E HA 0.546 4.896 4.350 0.000 0.000 0.261 69 E C -0.495 176.023 176.600 -0.137 0.000 1.103 69 E CA 0.325 56.342 56.400 -0.639 0.000 0.959 69 E CB 0.245 29.611 29.700 -0.557 0.000 0.958 69 E HN 0.743 nan 8.360 nan 0.000 0.447 70 F N -0.714 118.975 119.950 -0.436 0.000 2.714 70 F HA 0.339 4.866 4.527 -0.000 0.000 0.313 70 F C -1.653 173.990 175.800 -0.261 0.000 1.104 70 F CA -0.862 56.951 58.000 -0.311 0.000 1.005 70 F CB 0.744 39.505 39.000 -0.398 0.000 1.268 70 F HN 0.181 nan 8.300 nan 0.000 0.449 71 T N 5.501 119.869 114.554 -0.310 0.000 2.947 71 T HA 0.460 4.811 4.350 0.000 0.000 0.337 71 T C -2.617 171.959 174.700 -0.206 0.000 1.139 71 T CA -1.059 60.835 62.100 -0.344 0.000 0.992 71 T CB 0.928 69.707 68.868 -0.149 0.000 1.043 71 T HN 0.537 nan 8.240 nan 0.000 0.498 72 P HA 0.382 nan 4.420 nan 0.000 0.274 72 P C -0.512 176.890 177.300 0.170 0.000 1.246 72 P CA -0.260 62.895 63.100 0.091 0.000 0.795 72 P CB 0.926 32.681 31.700 0.091 0.000 1.006 73 T N 0.233 114.962 114.554 0.292 0.000 2.907 73 T HA 0.154 4.504 4.350 0.000 0.000 0.290 73 T C 0.928 175.740 174.700 0.187 0.000 1.066 73 T CA -0.151 62.057 62.100 0.180 0.000 1.012 73 T CB 1.709 70.659 68.868 0.137 0.000 1.184 73 T HN 0.334 nan 8.240 nan 0.000 0.522 74 E N 0.825 121.094 120.200 0.115 0.000 2.268 74 E HA -0.048 4.302 4.350 0.000 0.000 0.195 74 E C 1.860 178.512 176.600 0.087 0.000 0.995 74 E CA 1.244 57.699 56.400 0.090 0.000 0.836 74 E CB 0.115 29.848 29.700 0.055 0.000 0.763 74 E HN 0.535 nan 8.360 nan 0.000 0.491 75 K N 0.133 120.585 120.400 0.087 0.000 2.099 75 K HA -0.016 4.304 4.320 0.000 0.000 0.203 75 K C -0.208 176.431 176.600 0.065 0.000 1.047 75 K CA 0.460 56.785 56.287 0.063 0.000 0.963 75 K CB 0.066 32.592 32.500 0.045 0.000 0.759 75 K HN 0.022 nan 8.250 nan 0.000 0.451 76 D N 2.654 123.111 120.400 0.094 0.000 2.424 76 D HA 0.029 4.669 4.640 0.000 0.000 0.244 76 D C -0.362 175.963 176.300 0.041 0.000 1.134 76 D CA 0.641 54.652 54.000 0.018 0.000 0.881 76 D CB 1.029 41.858 40.800 0.048 0.000 1.191 76 D HN 0.237 nan 8.370 nan 0.000 0.445 77 E N 1.511 121.609 120.200 -0.170 0.000 2.212 77 E HA 0.369 4.719 4.350 0.000 0.000 0.268 77 E C -0.873 175.545 176.600 -0.304 0.000 0.902 77 E CA -0.694 55.688 56.400 -0.030 0.000 0.779 77 E CB 1.701 31.405 29.700 0.007 0.000 1.172 77 E HN 0.341 nan 8.360 nan 0.000 0.409 78 Y N -0.114 120.331 120.300 0.242 0.000 2.499 78 Y HA 0.663 5.213 4.550 -0.000 0.000 0.347 78 Y C 0.030 176.006 175.900 0.127 0.000 0.987 78 Y CA -0.825 57.332 58.100 0.094 0.000 1.044 78 Y CB 2.306 40.700 38.460 -0.110 0.000 1.245 78 Y HN 0.622 nan 8.280 nan 0.000 0.461 79 A N 0.542 123.463 122.820 0.168 0.000 2.593 79 A HA 0.734 5.054 4.320 0.000 0.000 0.290 79 A C -1.788 175.826 177.584 0.050 0.000 1.126 79 A CA -0.780 51.332 52.037 0.125 0.000 0.695 79 A CB 1.315 20.366 19.000 0.085 0.000 1.290 79 A HN 0.869 nan 8.150 nan 0.000 0.414 80 c N 0.724 119.347 118.600 0.039 0.000 2.369 80 c HA 0.819 5.389 4.570 0.000 0.000 0.322 80 c C 0.031 174.102 174.090 -0.032 0.000 1.258 80 c CA -0.479 55.840 56.329 -0.016 0.000 1.487 80 c CB 0.288 42.792 42.510 -0.010 0.000 2.165 80 c HN 0.919 nan 8.230 nan 0.000 0.483 81 R N 4.480 124.940 120.500 -0.068 0.000 2.393 81 R HA 0.817 5.157 4.340 0.000 0.000 0.310 81 R C -1.610 174.623 176.300 -0.113 0.000 0.968 81 R CA -0.325 55.735 56.100 -0.067 0.000 0.867 81 R CB 1.343 31.610 30.300 -0.055 0.000 1.124 81 R HN 0.649 nan 8.270 nan 0.000 0.450 82 V N 4.015 123.874 119.914 -0.092 0.000 2.709 82 V HA 0.424 4.544 4.120 0.000 0.000 0.308 82 V C -0.694 175.360 176.094 -0.066 0.000 1.062 82 V CA -0.877 61.350 62.300 -0.122 0.000 0.901 82 V CB 2.032 33.776 31.823 -0.133 0.000 1.003 82 V HN 0.898 nan 8.190 nan 0.000 0.425 83 N N 1.727 120.389 118.700 -0.065 0.000 2.225 83 N HA 0.652 5.392 4.740 0.000 0.000 0.298 83 N C -1.486 174.069 175.510 0.075 0.000 1.076 83 N CA -0.567 52.485 53.050 0.003 0.000 0.792 83 N CB 1.979 40.462 38.487 -0.005 0.000 1.498 83 N HN 0.964 nan 8.380 nan 0.000 0.474 84 H N 0.429 119.493 119.070 -0.011 0.000 3.014 84 H HA 0.113 4.669 4.556 0.000 0.000 0.337 84 H C 0.781 176.133 175.328 0.039 0.000 1.320 84 H CA -0.798 55.267 56.048 0.028 0.000 1.128 84 H CB 1.389 31.183 29.762 0.053 0.000 1.862 84 H HN 0.300 nan 8.280 nan 0.000 0.536 85 V N 0.062 120.049 119.914 0.122 0.000 2.407 85 V HA -0.179 3.941 4.120 0.000 0.000 0.248 85 V C 2.087 178.068 176.094 -0.189 0.000 1.055 85 V CA 2.421 64.693 62.300 -0.047 0.000 1.049 85 V CB -1.374 30.446 31.823 -0.005 0.000 0.662 85 V HN 0.897 nan 8.190 nan 0.000 0.455 86 T N -0.915 113.350 114.554 -0.481 0.000 2.977 86 T HA 0.057 4.407 4.350 0.000 0.000 0.271 86 T C 0.729 175.362 174.700 -0.113 0.000 1.105 86 T CA 0.897 62.826 62.100 -0.285 0.000 1.116 86 T CB -0.819 67.852 68.868 -0.329 0.000 0.878 86 T HN 0.516 nan 8.240 nan 0.000 0.509 87 L N 1.934 123.117 121.223 -0.066 0.000 2.334 87 L HA 0.410 4.750 4.340 0.000 0.000 0.275 87 L C 1.832 178.698 176.870 -0.006 0.000 1.036 87 L CA -0.519 54.315 54.840 -0.011 0.000 0.807 87 L CB 1.652 43.724 42.059 0.022 0.000 1.231 87 L HN 0.188 nan 8.230 nan 0.000 0.438 88 S N 1.238 116.937 115.700 -0.001 0.000 2.383 88 S HA -0.023 4.447 4.470 0.000 0.000 0.227 88 S C 0.560 175.162 174.600 0.004 0.000 1.026 88 S CA 0.462 58.662 58.200 0.000 0.000 0.981 88 S CB 0.068 63.269 63.200 0.001 0.000 0.818 88 S HN 0.748 nan 8.310 nan 0.000 0.472 89 Q N 0.363 120.167 119.800 0.006 0.000 2.578 89 Q HA 0.369 4.709 4.340 0.000 0.000 0.284 89 Q C -3.116 172.888 176.000 0.007 0.000 0.960 89 Q CA -2.179 53.628 55.803 0.006 0.000 0.809 89 Q CB 1.929 30.669 28.738 0.004 0.000 1.462 89 Q HN 0.113 nan 8.270 nan 0.000 0.392 90 P HA -0.129 nan 4.420 nan 0.000 0.255 90 P C -0.990 176.309 177.300 -0.002 0.000 1.161 90 P CA 0.648 63.745 63.100 -0.004 0.000 0.768 90 P CB 0.289 31.982 31.700 -0.011 0.000 0.746 91 K N 5.271 125.670 120.400 -0.002 0.000 2.263 91 K HA 0.285 4.605 4.320 0.000 0.000 0.282 91 K C 0.014 176.614 176.600 -0.000 0.000 1.089 91 K CA -0.618 55.671 56.287 0.004 0.000 0.907 91 K CB 0.014 32.520 32.500 0.011 0.000 1.148 91 K HN 0.411 nan 8.250 nan 0.000 0.470 92 I N 3.893 124.467 120.570 0.006 0.000 2.532 92 I HA 0.169 4.339 4.170 0.000 0.000 0.292 92 I C -0.371 175.764 176.117 0.030 0.000 1.014 92 I CA -0.947 60.360 61.300 0.011 0.000 1.340 92 I CB 1.664 39.672 38.000 0.012 0.000 1.422 92 I HN 0.238 nan 8.210 nan 0.000 0.528 93 V N 5.873 125.814 119.914 0.045 0.000 2.488 93 V HA 0.235 4.355 4.120 0.000 0.000 0.293 93 V C -0.014 176.148 176.094 0.113 0.000 1.027 93 V CA -1.087 61.257 62.300 0.073 0.000 0.862 93 V CB 1.318 33.188 31.823 0.079 0.000 1.008 93 V HN 0.679 nan 8.190 nan 0.000 0.428 94 K N 2.476 122.947 120.400 0.118 0.000 2.344 94 K HA 0.110 4.430 4.320 0.000 0.000 0.260 94 K C -0.619 176.138 176.600 0.262 0.000 0.988 94 K CA -0.094 56.292 56.287 0.166 0.000 0.909 94 K CB 0.909 33.479 32.500 0.117 0.000 0.968 94 K HN 0.660 nan 8.250 nan 0.000 0.505 95 W N 2.804 124.168 121.300 0.107 0.000 2.296 95 W HA 0.149 4.809 4.660 0.000 0.000 0.316 95 W C -1.076 175.524 176.519 0.135 0.000 1.022 95 W CA -0.745 56.679 57.345 0.131 0.000 1.324 95 W CB 0.655 30.214 29.460 0.164 0.000 1.227 95 W HN 0.386 nan 8.180 nan 0.000 0.409 96 D N 5.762 125.968 120.400 -0.323 0.000 2.467 96 D HA 0.105 4.745 4.640 0.000 0.000 0.220 96 D C 1.571 177.469 176.300 -0.671 0.000 1.103 96 D CA -0.331 53.411 54.000 -0.429 0.000 0.886 96 D CB 0.837 41.539 40.800 -0.164 0.000 1.025 96 D HN 0.691 nan 8.370 nan 0.000 0.514 97 R N 2.045 121.875 120.500 -1.116 0.000 2.371 97 R HA -0.107 4.233 4.340 0.000 0.000 0.226 97 R C 0.013 176.169 176.300 -0.241 0.000 1.132 97 R CA 0.836 56.486 56.100 -0.749 0.000 1.027 97 R CB 0.037 29.914 30.300 -0.706 0.000 0.848 97 R HN 0.216 nan 8.270 nan 0.000 0.479 98 D N 0.129 120.402 120.400 -0.211 0.000 2.348 98 D HA 0.122 4.762 4.640 0.000 0.000 0.211 98 D C 0.842 177.111 176.300 -0.052 0.000 0.998 98 D CA 0.741 54.684 54.000 -0.095 0.000 0.873 98 D CB 0.263 41.011 40.800 -0.086 0.000 0.925 98 D HN 0.297 nan 8.370 nan 0.000 0.524 99 M N 0.000 119.568 119.600 -0.054 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 99 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411