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 3lkp_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 0.000 176.310 176.300 0.017 0.000 1.140 0 M CA 0.000 55.306 55.300 0.010 0.000 0.988 0 M CB 0.000 32.615 32.600 0.026 0.000 1.302 1 I N 3.730 124.301 120.570 0.003 0.000 2.352 1 I HA 0.314 4.501 4.170 0.027 0.000 0.290 1 I C -0.278 175.868 176.117 0.048 0.000 1.036 1 I CA 0.176 61.483 61.300 0.011 0.000 1.336 1 I CB 0.927 38.916 38.000 -0.018 0.000 1.407 1 I HN 0.690 nan 8.210 nan 0.000 0.497 2 Q N 6.273 126.128 119.800 0.093 0.000 2.345 2 Q HA 0.618 4.974 4.340 0.027 0.000 0.268 2 Q C -0.731 175.383 176.000 0.189 0.000 1.054 2 Q CA -0.916 54.994 55.803 0.179 0.000 0.835 2 Q CB 3.000 31.841 28.738 0.172 0.000 1.339 2 Q HN 0.462 nan 8.270 nan 0.000 0.447 3 R N 0.538 121.204 120.500 0.277 0.000 2.561 3 R HA 0.388 4.745 4.340 0.027 0.000 0.297 3 R C -0.666 175.766 176.300 0.220 0.000 0.969 3 R CA -0.504 55.728 56.100 0.219 0.000 0.879 3 R CB 2.209 32.627 30.300 0.198 0.000 1.178 3 R HN 0.460 nan 8.270 nan 0.000 0.445 4 T N 3.532 118.171 114.554 0.142 0.000 2.910 4 T HA 0.322 4.689 4.350 0.027 0.000 0.293 4 T C -2.189 172.520 174.700 0.015 0.000 1.015 4 T CA -1.753 60.390 62.100 0.072 0.000 1.094 4 T CB 0.755 69.675 68.868 0.087 0.000 0.968 4 T HN 0.306 nan 8.240 nan 0.000 0.521 5 P HA 0.293 nan 4.420 nan 0.000 0.279 5 P C -0.827 176.484 177.300 0.018 0.000 1.239 5 P CA -0.464 62.621 63.100 -0.025 0.000 0.789 5 P CB 0.615 32.153 31.700 -0.270 0.000 0.933 6 K N 2.408 122.847 120.400 0.066 0.000 2.185 6 K HA 0.502 4.838 4.320 0.027 0.000 0.271 6 K C 0.005 176.634 176.600 0.048 0.000 1.013 6 K CA -0.398 55.923 56.287 0.058 0.000 0.943 6 K CB 0.511 33.055 32.500 0.073 0.000 0.998 6 K HN 0.435 nan 8.250 nan 0.000 0.468 7 I N 2.257 122.867 120.570 0.067 0.000 2.499 7 I HA 0.181 4.368 4.170 0.027 0.000 0.288 7 I C -0.702 175.512 176.117 0.161 0.000 1.048 7 I CA -0.653 60.700 61.300 0.089 0.000 1.062 7 I CB 1.985 40.016 38.000 0.051 0.000 1.238 7 I HN 0.416 nan 8.210 nan 0.000 0.426 8 Q N 5.247 125.206 119.800 0.266 0.000 2.356 8 Q HA 0.696 5.052 4.340 0.027 0.000 0.270 8 Q C -1.386 174.896 176.000 0.470 0.000 1.058 8 Q CA -0.930 55.088 55.803 0.358 0.000 0.802 8 Q CB 3.597 32.553 28.738 0.365 0.000 1.303 8 Q HN 0.395 nan 8.270 nan 0.000 0.444 9 V N 3.253 123.432 119.914 0.441 0.000 2.487 9 V HA 0.671 4.807 4.120 0.027 0.000 0.298 9 V C -0.958 175.475 176.094 0.565 0.000 1.028 9 V CA -0.710 61.802 62.300 0.353 0.000 0.860 9 V CB 0.419 32.410 31.823 0.281 0.000 0.991 9 V HN 0.816 nan 8.190 nan 0.000 0.427 10 Y N 1.546 121.972 120.300 0.210 0.000 2.814 10 Y HA 0.750 5.314 4.550 0.025 0.000 0.348 10 Y C -0.432 175.489 175.900 0.035 0.000 1.245 10 Y CA -1.075 57.203 58.100 0.298 0.000 1.086 10 Y CB 0.957 39.550 38.460 0.221 0.000 1.373 10 Y HN 0.553 nan 8.280 nan 0.000 0.451 11 S N 0.463 116.328 115.700 0.276 0.000 2.638 11 S HA 0.480 4.966 4.470 0.027 0.000 0.298 11 S C 0.577 175.270 174.600 0.155 0.000 1.111 11 S CA -0.611 57.641 58.200 0.086 0.000 1.027 11 S CB 2.342 65.693 63.200 0.252 0.000 1.064 11 S HN 1.006 nan 8.310 nan 0.000 0.525 12 R N 0.475 120.994 120.500 0.033 0.000 2.073 12 R HA -0.034 4.322 4.340 0.027 0.000 0.234 12 R C -0.130 176.045 176.300 -0.207 0.000 1.134 12 R CA 1.277 57.290 56.100 -0.144 0.000 0.952 12 R CB -0.269 29.832 30.300 -0.332 0.000 0.850 12 R HN 0.840 nan 8.270 nan 0.000 0.433 13 H N -0.566 118.605 119.070 0.169 0.000 2.616 13 H HA 0.362 4.935 4.556 0.028 0.000 0.353 13 H C -2.358 173.068 175.328 0.164 0.000 1.170 13 H CA -2.588 53.543 56.048 0.138 0.000 1.212 13 H CB 1.487 31.319 29.762 0.116 0.000 1.653 13 H HN 0.070 nan 8.280 nan 0.000 0.537 14 P HA 0.016 nan 4.420 nan 0.000 0.264 14 P C -0.869 176.565 177.300 0.224 0.000 1.183 14 P CA 0.055 63.285 63.100 0.217 0.000 0.763 14 P CB 0.422 32.211 31.700 0.148 0.000 0.807 15 A N 2.903 125.885 122.820 0.271 0.000 2.401 15 A HA 0.303 4.640 4.320 0.027 0.000 0.259 15 A C 0.145 177.823 177.584 0.157 0.000 1.103 15 A CA 0.044 52.246 52.037 0.275 0.000 0.789 15 A CB -0.130 19.185 19.000 0.526 0.000 1.035 15 A HN 0.592 nan 8.150 nan 0.000 0.491 16 E N 2.489 122.744 120.200 0.091 0.000 2.274 16 E HA 0.175 4.541 4.350 0.027 0.000 0.269 16 E C -1.006 175.602 176.600 0.014 0.000 0.891 16 E CA -0.464 55.965 56.400 0.049 0.000 0.784 16 E CB 0.814 30.532 29.700 0.030 0.000 1.225 16 E HN 0.859 nan 8.360 nan 0.000 0.412 17 N N 1.946 120.662 118.700 0.027 0.000 2.412 17 N HA 0.107 4.864 4.740 0.027 0.000 0.258 17 N C 0.804 176.305 175.510 -0.016 0.000 1.236 17 N CA 1.296 54.353 53.050 0.012 0.000 0.882 17 N CB 0.496 39.002 38.487 0.032 0.000 1.066 17 N HN 0.818 nan 8.380 nan 0.000 0.465 18 G N 0.701 109.477 108.800 -0.040 0.000 2.159 18 G HA2 -0.258 3.719 3.960 0.027 0.000 0.256 18 G HA3 -0.258 3.719 3.960 0.027 0.000 0.256 18 G C -0.258 174.604 174.900 -0.063 0.000 0.977 18 G CA 0.064 45.138 45.100 -0.044 0.000 0.652 18 G HN 0.428 nan 8.290 nan 0.000 0.531 19 K N 0.849 121.198 120.400 -0.086 0.000 2.244 19 K HA 0.610 4.946 4.320 0.027 0.000 0.260 19 K C 0.336 176.846 176.600 -0.150 0.000 0.951 19 K CA -0.486 55.747 56.287 -0.090 0.000 0.826 19 K CB 1.666 34.130 32.500 -0.060 0.000 1.108 19 K HN 0.136 nan 8.250 nan 0.000 0.433 20 S N 2.414 118.034 115.700 -0.134 0.000 2.563 20 S HA 0.103 4.589 4.470 0.027 0.000 0.284 20 S C 0.123 174.643 174.600 -0.133 0.000 1.331 20 S CA 0.238 58.333 58.200 -0.174 0.000 1.047 20 S CB 0.129 63.253 63.200 -0.127 0.000 0.859 20 S HN 0.674 nan 8.310 nan 0.000 0.514 21 N N 0.905 119.499 118.700 -0.178 0.000 3.378 21 N HA 0.439 5.195 4.740 0.027 0.000 0.294 21 N C -2.127 173.396 175.510 0.020 0.000 1.544 21 N CA -0.546 52.541 53.050 0.062 0.000 0.872 21 N CB 0.525 38.996 38.487 -0.026 0.000 1.670 21 N HN 0.501 nan 8.380 nan 0.000 0.551 22 F N 0.803 120.886 119.950 0.223 0.000 2.540 22 F HA 0.509 5.051 4.527 0.026 0.000 0.317 22 F C -0.113 175.605 175.800 -0.137 0.000 1.104 22 F CA -0.861 57.202 58.000 0.105 0.000 0.913 22 F CB 1.769 40.768 39.000 -0.002 0.000 1.170 22 F HN 0.232 nan 8.300 nan 0.000 0.450 23 L N 4.044 125.005 121.223 -0.437 0.000 2.275 23 L HA 0.467 4.823 4.340 0.027 0.000 0.288 23 L C -0.919 175.674 176.870 -0.461 0.000 1.046 23 L CA -0.190 54.065 54.840 -0.976 0.000 0.805 23 L CB 0.641 41.717 42.059 -1.639 0.000 1.193 23 L HN 0.572 nan 8.230 nan 0.000 0.426 24 N N 3.647 122.021 118.700 -0.543 0.000 2.361 24 N HA 0.525 5.281 4.740 0.027 0.000 0.302 24 N C -1.596 173.691 175.510 -0.371 0.000 1.074 24 N CA -0.668 52.102 53.050 -0.466 0.000 0.850 24 N CB 1.694 39.615 38.487 -0.944 0.000 1.228 24 N HN 0.587 nan 8.380 nan 0.000 0.491 25 c N 3.383 121.948 118.600 -0.058 0.000 2.316 25 c HA 0.399 4.985 4.570 0.027 0.000 0.324 25 c C -1.212 173.056 174.090 0.297 0.000 1.226 25 c CA -0.645 55.737 56.329 0.089 0.000 1.450 25 c CB -1.069 41.474 42.510 0.055 0.000 2.123 25 c HN 0.748 nan 8.230 nan 0.000 0.454 26 Y N 6.777 127.226 120.300 0.249 0.000 2.353 26 Y HA 0.569 5.138 4.550 0.032 0.000 0.340 26 Y C -0.047 176.025 175.900 0.287 0.000 0.972 26 Y CA -0.606 57.690 58.100 0.327 0.000 1.157 26 Y CB 1.167 39.880 38.460 0.421 0.000 1.157 26 Y HN 0.663 nan 8.280 nan 0.000 0.495 27 V N 3.723 123.606 119.914 -0.051 0.000 2.435 27 V HA 0.946 5.082 4.120 0.027 0.000 0.290 27 V C -0.442 175.641 176.094 -0.018 0.000 1.030 27 V CA -0.183 62.093 62.300 -0.040 0.000 0.881 27 V CB 0.835 32.639 31.823 -0.031 0.000 0.983 27 V HN 0.845 nan 8.190 nan 0.000 0.445 28 S N 1.775 117.517 115.700 0.071 0.000 2.656 28 S HA 0.815 5.301 4.470 0.027 0.000 0.273 28 S C 0.628 175.347 174.600 0.198 0.000 1.168 28 S CA 0.032 58.285 58.200 0.088 0.000 0.817 28 S CB 1.077 64.145 63.200 -0.221 0.000 1.146 28 S HN 2.628 nan 8.310 nan 0.000 0.475 29 G N 0.388 109.244 108.800 0.094 0.000 2.203 29 G HA2 -0.203 3.774 3.960 0.027 0.000 0.263 29 G HA3 -0.203 3.774 3.960 0.027 0.000 0.263 29 G C -0.195 174.792 174.900 0.146 0.000 1.012 29 G CA 0.802 45.957 45.100 0.092 0.000 0.749 29 G HN 1.664 nan 8.290 nan 0.000 0.512 30 F N -1.156 118.844 119.950 0.083 0.000 2.483 30 F HA 0.911 5.453 4.527 0.025 0.000 0.329 30 F C 0.092 176.062 175.800 0.282 0.000 1.064 30 F CA -1.738 56.283 58.000 0.035 0.000 0.986 30 F CB 1.524 40.357 39.000 -0.278 0.000 1.218 30 F HN 0.179 nan 8.300 nan 0.000 0.484 31 H N 1.345 120.672 119.070 0.428 0.000 3.129 31 H HA 0.297 4.868 4.556 0.023 0.000 0.342 31 H C -3.019 172.602 175.328 0.489 0.000 1.092 31 H CA -1.376 54.950 56.048 0.463 0.000 1.310 31 H CB 3.036 32.944 29.762 0.242 0.000 1.932 31 H HN 0.490 nan 8.280 nan 0.000 0.507 32 P HA 0.045 nan 4.420 nan 0.000 0.286 32 P C 0.626 178.029 177.300 0.172 0.000 1.293 32 P CA -0.094 63.091 63.100 0.141 0.000 0.770 32 P CB 0.903 32.662 31.700 0.099 0.000 1.206 33 S N -2.691 112.829 115.700 -0.299 0.000 2.470 33 S HA 0.009 4.495 4.470 0.027 0.000 0.225 33 S C 0.475 175.074 174.600 -0.002 0.000 1.006 33 S CA 0.131 58.027 58.200 -0.506 0.000 0.934 33 S CB -0.878 61.431 63.200 -1.484 0.000 0.778 33 S HN 0.288 nan 8.310 nan 0.000 0.517 34 D N 1.679 122.056 120.400 -0.038 0.000 2.493 34 D HA 0.461 5.117 4.640 0.027 0.000 0.240 34 D C -0.496 175.822 176.300 0.030 0.000 1.142 34 D CA 0.608 54.590 54.000 -0.029 0.000 0.872 34 D CB 0.595 41.351 40.800 -0.074 0.000 1.173 34 D HN 0.433 nan 8.370 nan 0.000 0.467 35 I N 0.886 121.438 120.570 -0.029 0.000 2.842 35 I HA 0.187 4.373 4.170 0.027 0.000 0.297 35 I C -1.301 174.742 176.117 -0.124 0.000 1.380 35 I CA -0.648 60.589 61.300 -0.104 0.000 1.018 35 I CB 1.785 39.549 38.000 -0.393 0.000 1.311 35 I HN 0.136 nan 8.210 nan 0.000 0.439 36 E N 5.570 125.679 120.200 -0.152 0.000 2.176 36 E HA 0.597 4.964 4.350 0.027 0.000 0.267 36 E C -1.540 174.900 176.600 -0.266 0.000 0.893 36 E CA -0.710 55.590 56.400 -0.166 0.000 0.761 36 E CB 2.675 32.306 29.700 -0.115 0.000 1.133 36 E HN 0.267 nan 8.360 nan 0.000 0.409 37 V N 3.721 123.388 119.914 -0.412 0.000 2.525 37 V HA 0.318 4.455 4.120 0.027 0.000 0.299 37 V C -0.754 175.054 176.094 -0.478 0.000 1.034 37 V CA -0.845 61.090 62.300 -0.608 0.000 0.863 37 V CB 1.972 33.038 31.823 -1.262 0.000 0.999 37 V HN 0.670 nan 8.190 nan 0.000 0.423 38 D N 3.536 123.768 120.400 -0.279 0.000 2.619 38 D HA 0.527 5.184 4.640 0.027 0.000 0.241 38 D C -1.079 175.154 176.300 -0.112 0.000 1.087 38 D CA -0.475 53.431 54.000 -0.156 0.000 0.851 38 D CB 2.901 43.646 40.800 -0.091 0.000 1.474 38 D HN 0.169 nan 8.370 nan 0.000 0.478 39 L N 1.745 122.932 121.223 -0.060 0.000 2.307 39 L HA 0.443 4.799 4.340 0.027 0.000 0.282 39 L C -0.146 176.728 176.870 0.008 0.000 1.051 39 L CA -0.377 54.446 54.840 -0.028 0.000 0.804 39 L CB 0.938 42.975 42.059 -0.035 0.000 1.197 39 L HN 0.211 nan 8.230 nan 0.000 0.431 40 L N 3.579 124.823 121.223 0.035 0.000 2.329 40 L HA 0.550 4.906 4.340 0.027 0.000 0.279 40 L C -0.061 176.838 176.870 0.049 0.000 1.014 40 L CA -0.735 54.123 54.840 0.031 0.000 0.814 40 L CB 1.814 43.879 42.059 0.010 0.000 1.257 40 L HN 0.531 nan 8.230 nan 0.000 0.424 41 K N 3.609 123.998 120.400 -0.020 0.000 2.394 41 K HA 0.263 4.600 4.320 0.027 0.000 0.260 41 K C -0.338 176.149 176.600 -0.187 0.000 0.967 41 K CA -0.510 55.645 56.287 -0.219 0.000 0.855 41 K CB 0.707 33.153 32.500 -0.091 0.000 1.101 41 K HN 0.618 nan 8.250 nan 0.000 0.433 42 N N 3.430 121.987 118.700 -0.238 0.000 2.707 42 N HA -0.235 4.522 4.740 0.027 0.000 0.253 42 N C 0.579 176.047 175.510 -0.070 0.000 0.998 42 N CA 1.497 54.470 53.050 -0.128 0.000 0.751 42 N CB -1.141 37.280 38.487 -0.109 0.000 0.920 42 N HN 1.124 nan 8.380 nan 0.000 0.539 43 G N -1.075 107.692 108.800 -0.055 0.000 2.234 43 G HA2 -0.348 3.628 3.960 0.027 0.000 0.260 43 G HA3 -0.348 3.628 3.960 0.027 0.000 0.260 43 G C -0.060 174.826 174.900 -0.024 0.000 0.987 43 G CA 0.754 45.837 45.100 -0.029 0.000 0.625 43 G HN 0.562 nan 8.290 nan 0.000 0.532 44 E N 0.384 120.567 120.200 -0.028 0.000 2.249 44 E HA 0.465 4.831 4.350 0.027 0.000 0.280 44 E C 0.649 177.244 176.600 -0.008 0.000 1.016 44 E CA -0.821 55.569 56.400 -0.017 0.000 0.830 44 E CB 0.797 30.488 29.700 -0.015 0.000 1.081 44 E HN 0.346 nan 8.360 nan 0.000 0.395 45 R N 3.856 124.352 120.500 -0.007 0.000 2.458 45 R HA 0.046 4.402 4.340 0.027 0.000 0.303 45 R C -0.472 175.833 176.300 0.007 0.000 1.013 45 R CA -0.081 56.017 56.100 -0.004 0.000 1.026 45 R CB 0.093 30.387 30.300 -0.010 0.000 0.948 45 R HN 0.510 nan 8.270 nan 0.000 0.417 46 I N 4.387 124.966 120.570 0.016 0.000 2.529 46 I HA -0.049 4.137 4.170 0.027 0.000 0.284 46 I C 1.515 177.641 176.117 0.016 0.000 1.082 46 I CA 0.117 61.433 61.300 0.026 0.000 1.406 46 I CB 1.321 39.345 38.000 0.041 0.000 1.405 46 I HN 0.764 nan 8.210 nan 0.000 0.548 47 E N 4.157 124.366 120.200 0.015 0.000 2.011 47 E HA -0.099 4.267 4.350 0.027 0.000 0.191 47 E C 0.834 177.438 176.600 0.006 0.000 0.980 47 E CA 1.131 57.537 56.400 0.010 0.000 0.814 47 E CB 0.166 29.871 29.700 0.009 0.000 0.775 47 E HN 0.399 nan 8.360 nan 0.000 0.454 48 K N 1.140 121.539 120.400 -0.001 0.000 2.862 48 K HA 0.141 4.477 4.320 0.027 0.000 0.229 48 K C -0.876 175.700 176.600 -0.040 0.000 1.107 48 K CA -0.347 55.931 56.287 -0.014 0.000 1.222 48 K CB 0.551 33.042 32.500 -0.014 0.000 1.067 48 K HN -0.071 nan 8.250 nan 0.000 0.464 49 V N 1.823 121.722 119.914 -0.025 0.000 2.673 49 V HA -0.058 4.078 4.120 0.027 0.000 0.303 49 V C 0.574 176.592 176.094 -0.127 0.000 1.046 49 V CA 0.372 62.641 62.300 -0.051 0.000 1.126 49 V CB 0.634 32.487 31.823 0.049 0.000 0.934 49 V HN 0.375 nan 8.190 nan 0.000 0.487 50 E N 3.019 122.988 120.200 -0.385 0.000 2.235 50 E HA 0.700 5.066 4.350 0.027 0.000 0.265 50 E C -1.134 175.061 176.600 -0.674 0.000 0.940 50 E CA -0.759 55.280 56.400 -0.601 0.000 0.819 50 E CB 2.080 31.308 29.700 -0.785 0.000 1.206 50 E HN 0.982 nan 8.360 nan 0.000 0.409 51 H N -2.231 116.564 119.070 -0.459 0.000 2.985 51 H HA 0.474 5.048 4.556 0.029 0.000 0.360 51 H C -0.764 174.495 175.328 -0.116 0.000 1.221 51 H CA -1.108 54.670 56.048 -0.450 0.000 1.121 51 H CB 0.787 29.887 29.762 -1.104 0.000 1.854 51 H HN 0.422 nan 8.280 nan 0.000 0.551 52 S N 0.210 115.993 115.700 0.138 0.000 2.624 52 S HA 0.191 4.677 4.470 0.027 0.000 0.263 52 S C -0.376 174.315 174.600 0.151 0.000 1.287 52 S CA -0.859 57.428 58.200 0.145 0.000 0.990 52 S CB 0.485 63.792 63.200 0.177 0.000 0.950 52 S HN 0.659 nan 8.310 nan 0.000 0.561 53 D N 0.811 121.263 120.400 0.087 0.000 2.350 53 D HA 0.187 4.844 4.640 0.027 0.000 0.249 53 D C 0.069 176.387 176.300 0.031 0.000 1.119 53 D CA -0.381 53.660 54.000 0.068 0.000 0.886 53 D CB 0.417 41.238 40.800 0.035 0.000 1.195 53 D HN 0.476 nan 8.370 nan 0.000 0.437 54 L N 2.590 123.832 121.223 0.033 0.000 2.628 54 L HA -0.017 4.340 4.340 0.027 0.000 0.274 54 L C 0.221 177.084 176.870 -0.011 0.000 1.209 54 L CA 0.844 55.692 54.840 0.014 0.000 0.930 54 L CB -0.412 41.659 42.059 0.021 0.000 1.183 54 L HN 0.483 nan 8.230 nan 0.000 0.492 55 S N 3.901 119.496 115.700 -0.175 0.000 2.720 55 S HA 0.906 5.392 4.470 0.027 0.000 0.287 55 S C -0.721 173.699 174.600 -0.300 0.000 1.168 55 S CA -0.730 57.289 58.200 -0.301 0.000 0.832 55 S CB 1.717 64.642 63.200 -0.458 0.000 1.166 55 S HN 0.576 nan 8.310 nan 0.000 0.493 56 F N -1.629 118.175 119.950 -0.244 0.000 2.645 56 F HA 0.866 5.409 4.527 0.027 0.000 0.310 56 F C -0.376 175.466 175.800 0.070 0.000 1.102 56 F CA -1.034 56.863 58.000 -0.171 0.000 0.952 56 F CB 0.990 39.746 39.000 -0.406 0.000 1.326 56 F HN 0.556 nan 8.300 nan 0.000 0.456 57 S N 0.580 116.462 115.700 0.302 0.000 2.655 57 S HA 0.258 4.744 4.470 0.027 0.000 0.265 57 S C 0.925 175.510 174.600 -0.026 0.000 1.240 57 S CA -0.862 57.414 58.200 0.128 0.000 0.986 57 S CB 1.173 64.425 63.200 0.087 0.000 0.985 57 S HN 0.708 nan 8.310 nan 0.000 0.562 58 K N 0.957 121.273 120.400 -0.139 0.000 2.286 58 K HA -0.158 4.179 4.320 0.027 0.000 0.203 58 K C 0.796 177.122 176.600 -0.456 0.000 1.045 58 K CA 1.535 57.643 56.287 -0.297 0.000 0.935 58 K CB -0.272 32.106 32.500 -0.203 0.000 0.737 58 K HN 0.618 nan 8.250 nan 0.000 0.460 59 D N -1.459 118.780 120.400 -0.269 0.000 2.325 59 D HA -0.104 4.552 4.640 0.027 0.000 0.225 59 D C -0.149 176.091 176.300 -0.099 0.000 1.096 59 D CA -0.193 53.685 54.000 -0.202 0.000 0.844 59 D CB -0.461 40.309 40.800 -0.049 0.000 0.925 59 D HN 0.377 nan 8.370 nan 0.000 0.513 60 W N 0.088 121.370 121.300 -0.029 0.000 1.839 60 W HA -0.298 4.376 4.660 0.024 0.000 0.248 60 W C 0.441 176.755 176.519 -0.342 0.000 0.999 60 W CA 0.539 57.748 57.345 -0.227 0.000 0.444 60 W CB -2.445 26.828 29.460 -0.311 0.000 2.008 60 W HN 0.206 nan 8.180 nan 0.000 1.324 61 S N 0.775 116.469 115.700 -0.009 0.000 2.576 61 S HA 0.549 5.036 4.470 0.027 0.000 0.276 61 S C -0.178 174.260 174.600 -0.271 0.000 1.339 61 S CA -0.607 57.536 58.200 -0.094 0.000 1.039 61 S CB 0.759 63.968 63.200 0.015 0.000 0.902 61 S HN 0.062 nan 8.310 nan 0.000 0.516 62 F N 1.926 121.670 119.950 -0.343 0.000 2.382 62 F HA 0.543 5.083 4.527 0.023 0.000 0.331 62 F C 0.282 175.714 175.800 -0.613 0.000 1.121 62 F CA -0.546 57.105 58.000 -0.583 0.000 1.183 62 F CB 0.700 39.104 39.000 -0.993 0.000 1.207 62 F HN 0.757 nan 8.300 nan 0.000 0.555 63 Y N -0.206 120.051 120.300 -0.073 0.000 2.562 63 Y HA 0.847 5.411 4.550 0.025 0.000 0.345 63 Y C -2.048 173.987 175.900 0.224 0.000 1.045 63 Y CA -1.881 56.248 58.100 0.048 0.000 1.028 63 Y CB 1.244 39.722 38.460 0.030 0.000 1.297 63 Y HN 0.467 nan 8.280 nan 0.000 0.463 64 L N 3.512 124.996 121.223 0.434 0.000 2.472 64 L HA 0.499 4.856 4.340 0.027 0.000 0.260 64 L C -1.728 175.436 176.870 0.490 0.000 0.963 64 L CA -1.032 54.041 54.840 0.390 0.000 0.829 64 L CB 2.586 44.852 42.059 0.344 0.000 1.348 64 L HN 0.734 nan 8.230 nan 0.000 0.408 65 L N 2.195 123.686 121.223 0.448 0.000 2.287 65 L HA 0.529 4.886 4.340 0.027 0.000 0.287 65 L C -1.358 175.717 176.870 0.342 0.000 1.022 65 L CA 0.082 55.206 54.840 0.474 0.000 0.814 65 L CB 0.973 43.263 42.059 0.384 0.000 1.217 65 L HN 0.285 nan 8.230 nan 0.000 0.420 66 Y N 5.469 125.956 120.300 0.312 0.000 2.360 66 Y HA 0.609 5.178 4.550 0.030 0.000 0.337 66 Y C -0.647 175.386 175.900 0.221 0.000 1.039 66 Y CA -0.175 58.053 58.100 0.213 0.000 1.109 66 Y CB 1.446 39.961 38.460 0.092 0.000 1.201 66 Y HN 0.614 nan 8.280 nan 0.000 0.458 67 Y N -0.670 119.704 120.300 0.123 0.000 2.609 67 Y HA 0.777 5.343 4.550 0.026 0.000 0.336 67 Y C -0.968 174.978 175.900 0.077 0.000 1.129 67 Y CA -1.200 56.929 58.100 0.048 0.000 1.040 67 Y CB 1.992 40.473 38.460 0.035 0.000 1.310 67 Y HN 0.496 nan 8.280 nan 0.000 0.460 68 T N 0.927 115.571 114.554 0.151 0.000 2.932 68 T HA 0.184 4.550 4.350 0.027 0.000 0.318 68 T C -1.648 173.047 174.700 -0.008 0.000 1.265 68 T CA -0.710 61.424 62.100 0.056 0.000 1.036 68 T CB 1.628 70.465 68.868 -0.053 0.000 1.209 68 T HN 0.912 nan 8.240 nan 0.000 0.484 69 E N 3.615 123.701 120.200 -0.189 0.000 2.414 69 E HA 0.347 4.713 4.350 0.027 0.000 0.263 69 E C -0.913 175.603 176.600 -0.140 0.000 1.000 69 E CA 0.083 56.163 56.400 -0.534 0.000 0.914 69 E CB 0.229 29.610 29.700 -0.531 0.000 0.948 69 E HN 0.558 nan 8.360 nan 0.000 0.444 70 F N 0.004 119.696 119.950 -0.430 0.000 2.654 70 F HA 0.442 4.987 4.527 0.030 0.000 0.308 70 F C -1.295 174.339 175.800 -0.276 0.000 1.108 70 F CA -0.996 56.803 58.000 -0.334 0.000 0.957 70 F CB 1.567 40.261 39.000 -0.510 0.000 1.309 70 F HN 0.040 nan 8.300 nan 0.000 0.446 71 T N 3.973 118.287 114.554 -0.401 0.000 2.821 71 T HA 0.385 4.751 4.350 0.027 0.000 0.307 71 T C -2.695 171.728 174.700 -0.461 0.000 1.034 71 T CA -1.257 60.562 62.100 -0.467 0.000 0.953 71 T CB 0.987 69.738 68.868 -0.194 0.000 0.968 71 T HN 0.378 nan 8.240 nan 0.000 0.462 72 P HA 0.294 nan 4.420 nan 0.000 0.275 72 P C -0.178 177.133 177.300 0.018 0.000 1.228 72 P CA -0.249 62.703 63.100 -0.247 0.000 0.786 72 P CB 0.770 32.365 31.700 -0.174 0.000 0.927 73 T N -2.685 111.977 114.554 0.181 0.000 2.888 73 T HA 0.264 4.630 4.350 0.027 0.000 0.288 73 T C 1.048 175.837 174.700 0.148 0.000 1.063 73 T CA -0.663 61.512 62.100 0.126 0.000 1.010 73 T CB 1.604 70.534 68.868 0.104 0.000 1.214 73 T HN 0.413 nan 8.240 nan 0.000 0.533 74 E N 0.264 120.519 120.200 0.092 0.000 2.077 74 E HA -0.121 4.246 4.350 0.027 0.000 0.193 74 E C 1.412 178.061 176.600 0.081 0.000 0.989 74 E CA 1.163 57.608 56.400 0.075 0.000 0.800 74 E CB 0.035 29.761 29.700 0.044 0.000 0.746 74 E HN 0.592 nan 8.360 nan 0.000 0.452 75 K N -0.009 120.438 120.400 0.079 0.000 2.373 75 K HA 0.100 4.436 4.320 0.027 0.000 0.200 75 K C -0.413 176.223 176.600 0.060 0.000 1.054 75 K CA -0.272 56.051 56.287 0.060 0.000 1.065 75 K CB 0.748 33.268 32.500 0.034 0.000 0.886 75 K HN 0.028 nan 8.250 nan 0.000 0.546 76 D N 2.674 123.130 120.400 0.093 0.000 2.389 76 D HA 0.053 4.710 4.640 0.027 0.000 0.247 76 D C -0.375 175.948 176.300 0.038 0.000 1.128 76 D CA 0.662 54.676 54.000 0.024 0.000 0.884 76 D CB 0.987 41.829 40.800 0.071 0.000 1.194 76 D HN 0.061 nan 8.370 nan 0.000 0.441 77 E N 1.314 121.433 120.200 -0.134 0.000 2.171 77 E HA 0.348 4.714 4.350 0.027 0.000 0.271 77 E C -0.886 175.589 176.600 -0.208 0.000 0.916 77 E CA -0.645 55.745 56.400 -0.017 0.000 0.774 77 E CB 1.375 31.081 29.700 0.009 0.000 1.128 77 E HN 0.325 nan 8.360 nan 0.000 0.403 78 Y N 0.783 121.252 120.300 0.282 0.000 2.509 78 Y HA 0.766 5.332 4.550 0.026 0.000 0.341 78 Y C 0.156 176.167 175.900 0.186 0.000 1.038 78 Y CA -0.696 57.525 58.100 0.202 0.000 1.089 78 Y CB 2.189 40.745 38.460 0.159 0.000 1.241 78 Y HN 0.599 nan 8.280 nan 0.000 0.468 79 A N 0.325 123.288 122.820 0.238 0.000 2.581 79 A HA 0.680 5.016 4.320 0.027 0.000 0.290 79 A C -1.930 175.703 177.584 0.083 0.000 1.119 79 A CA -0.743 51.389 52.037 0.157 0.000 0.670 79 A CB 1.094 20.154 19.000 0.100 0.000 1.280 79 A HN 0.833 nan 8.150 nan 0.000 0.425 80 c N 0.525 119.158 118.600 0.055 0.000 2.441 80 c HA 0.839 5.425 4.570 0.027 0.000 0.318 80 c C -0.140 173.936 174.090 -0.023 0.000 1.222 80 c CA -0.462 55.867 56.329 -0.001 0.000 1.474 80 c CB 0.526 43.038 42.510 0.004 0.000 2.125 80 c HN 0.893 nan 8.230 nan 0.000 0.479 81 R N 4.767 125.229 120.500 -0.062 0.000 2.343 81 R HA 0.752 5.108 4.340 0.027 0.000 0.320 81 R C -1.646 174.585 176.300 -0.116 0.000 0.956 81 R CA -0.307 55.753 56.100 -0.068 0.000 0.836 81 R CB 1.279 31.546 30.300 -0.055 0.000 1.151 81 R HN 0.668 nan 8.270 nan 0.000 0.450 82 V N 4.514 124.367 119.914 -0.103 0.000 2.540 82 V HA 0.383 4.520 4.120 0.027 0.000 0.302 82 V C -0.568 175.467 176.094 -0.098 0.000 1.035 82 V CA -0.952 61.265 62.300 -0.138 0.000 0.873 82 V CB 1.749 33.485 31.823 -0.145 0.000 0.992 82 V HN 0.719 nan 8.190 nan 0.000 0.428 83 N N 2.512 121.150 118.700 -0.104 0.000 2.269 83 N HA 0.525 5.281 4.740 0.027 0.000 0.304 83 N C -1.298 174.200 175.510 -0.020 0.000 1.072 83 N CA -0.414 52.603 53.050 -0.056 0.000 0.802 83 N CB 1.731 40.182 38.487 -0.059 0.000 1.348 83 N HN 0.910 nan 8.380 nan 0.000 0.484 84 H N 1.605 120.608 119.070 -0.111 0.000 3.037 84 H HA 0.181 4.746 4.556 0.015 0.000 0.355 84 H C 0.206 175.507 175.328 -0.045 0.000 1.263 84 H CA -0.519 55.468 56.048 -0.103 0.000 1.129 84 H CB 1.838 31.521 29.762 -0.131 0.000 1.861 84 H HN 0.266 nan 8.280 nan 0.000 0.546 85 V N 2.811 122.384 119.914 -0.568 0.000 2.453 85 V HA -0.246 3.891 4.120 0.027 0.000 0.252 85 V C 2.169 178.202 176.094 -0.102 0.000 1.068 85 V CA 3.185 65.307 62.300 -0.298 0.000 1.070 85 V CB -0.673 30.969 31.823 -0.301 0.000 0.664 85 V HN 0.927 nan 8.190 nan 0.000 0.461 86 T N -1.958 112.616 114.554 0.034 0.000 3.113 86 T HA 0.095 4.461 4.350 0.027 0.000 0.263 86 T C 0.578 175.339 174.700 0.102 0.000 1.143 86 T CA 0.379 62.567 62.100 0.147 0.000 1.090 86 T CB -0.496 68.544 68.868 0.286 0.000 0.922 86 T HN 0.392 nan 8.240 nan 0.000 0.521 87 L N 1.431 122.702 121.223 0.080 0.000 2.295 87 L HA 0.403 4.760 4.340 0.027 0.000 0.285 87 L C 1.412 178.293 176.870 0.018 0.000 1.035 87 L CA -0.752 54.116 54.840 0.047 0.000 0.806 87 L CB 1.657 43.741 42.059 0.042 0.000 1.214 87 L HN 0.013 nan 8.230 nan 0.000 0.426 88 S N 1.306 117.015 115.700 0.015 0.000 2.365 88 S HA -0.120 4.366 4.470 0.027 0.000 0.225 88 S C 0.507 175.106 174.600 -0.001 0.000 1.039 88 S CA 1.345 59.549 58.200 0.006 0.000 1.033 88 S CB -0.045 63.160 63.200 0.007 0.000 0.887 88 S HN 0.646 nan 8.310 nan 0.000 0.447 89 Q N -0.902 118.897 119.800 -0.001 0.000 2.630 89 Q HA 0.339 4.695 4.340 0.027 0.000 0.295 89 Q C -3.053 172.942 176.000 -0.009 0.000 0.944 89 Q CA -2.002 53.796 55.803 -0.007 0.000 0.766 89 Q CB 1.543 30.277 28.738 -0.007 0.000 1.471 89 Q HN 0.003 nan 8.270 nan 0.000 0.416 90 P HA -0.033 nan 4.420 nan 0.000 0.264 90 P C -1.163 176.127 177.300 -0.017 0.000 1.183 90 P CA 0.367 63.453 63.100 -0.024 0.000 0.763 90 P CB 0.413 32.095 31.700 -0.031 0.000 0.807 91 K N 3.296 123.684 120.400 -0.020 0.000 2.156 91 K HA 0.440 4.776 4.320 0.027 0.000 0.271 91 K C -0.657 175.937 176.600 -0.011 0.000 0.995 91 K CA -0.586 55.694 56.287 -0.010 0.000 0.890 91 K CB 0.444 32.941 32.500 -0.006 0.000 1.073 91 K HN 0.399 nan 8.250 nan 0.000 0.454 92 I N 4.476 125.048 120.570 0.003 0.000 2.362 92 I HA 0.212 4.398 4.170 0.027 0.000 0.289 92 I C -0.826 175.309 176.117 0.030 0.000 0.994 92 I CA -1.035 60.272 61.300 0.011 0.000 1.158 92 I CB 1.908 39.915 38.000 0.012 0.000 1.315 92 I HN 0.241 nan 8.210 nan 0.000 0.451 93 V N 6.722 126.663 119.914 0.044 0.000 2.417 93 V HA 0.337 4.474 4.120 0.027 0.000 0.291 93 V C 0.104 176.261 176.094 0.105 0.000 1.024 93 V CA -0.925 61.419 62.300 0.072 0.000 0.861 93 V CB 1.543 33.417 31.823 0.084 0.000 0.985 93 V HN 0.622 nan 8.190 nan 0.000 0.436 94 K N 2.991 123.457 120.400 0.111 0.000 2.185 94 K HA 0.226 4.562 4.320 0.027 0.000 0.271 94 K C -0.592 176.146 176.600 0.230 0.000 1.013 94 K CA -0.453 55.924 56.287 0.150 0.000 0.943 94 K CB 1.101 33.662 32.500 0.101 0.000 0.998 94 K HN 0.690 nan 8.250 nan 0.000 0.468 95 W N 4.084 125.449 121.300 0.108 0.000 2.356 95 W HA 0.062 4.737 4.660 0.024 0.000 0.311 95 W C -0.620 175.980 176.519 0.135 0.000 1.328 95 W CA -0.127 57.295 57.345 0.128 0.000 1.251 95 W CB 0.332 29.881 29.460 0.149 0.000 1.280 95 W HN 0.407 nan 8.180 nan 0.000 0.524 96 D N 5.255 125.451 120.400 -0.340 0.000 2.492 96 D HA 0.225 4.882 4.640 0.027 0.000 0.248 96 D C 1.083 177.030 176.300 -0.589 0.000 1.101 96 D CA -0.487 53.240 54.000 -0.456 0.000 0.840 96 D CB 1.288 41.999 40.800 -0.148 0.000 1.209 96 D HN 0.555 nan 8.370 nan 0.000 0.524 97 R N 1.653 121.706 120.500 -0.746 0.000 2.139 97 R HA -0.110 4.247 4.340 0.027 0.000 0.243 97 R C 0.281 176.526 176.300 -0.092 0.000 1.145 97 R CA 1.357 57.210 56.100 -0.412 0.000 0.976 97 R CB 0.211 30.320 30.300 -0.319 0.000 0.866 97 R HN 0.451 nan 8.270 nan 0.000 0.449 98 D N -0.850 119.494 120.400 -0.094 0.000 2.491 98 D HA 0.124 4.781 4.640 0.027 0.000 0.228 98 D C 0.215 176.515 176.300 0.001 0.000 1.183 98 D CA 0.390 54.376 54.000 -0.024 0.000 0.827 98 D CB 0.541 41.321 40.800 -0.034 0.000 0.989 98 D HN 0.084 nan 8.370 nan 0.000 0.494 99 M N 0.000 119.616 119.600 0.027 0.000 2.572 99 M HA 0.000 4.496 4.480 0.027 0.000 0.227 99 M CA 0.000 55.332 55.300 0.054 0.000 0.988 99 M CB 0.000 32.629 32.600 0.048 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411