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 3dtx_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 0.000 176.307 176.300 0.012 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 I N 3.418 123.984 120.570 -0.006 0.000 2.505 1 I HA 0.080 4.315 4.170 0.109 0.000 0.287 1 I C -0.472 175.686 176.117 0.068 0.000 1.104 1 I CA 0.578 61.875 61.300 -0.004 0.000 1.387 1 I CB 0.555 38.504 38.000 -0.084 0.000 1.404 1 I HN 0.465 nan 8.210 nan 0.000 0.528 2 Q N 7.581 127.445 119.800 0.107 0.000 2.337 2 Q HA 0.562 4.967 4.340 0.109 0.000 0.270 2 Q C -1.141 174.978 176.000 0.198 0.000 1.043 2 Q CA -0.895 55.025 55.803 0.195 0.000 0.794 2 Q CB 2.733 31.572 28.738 0.168 0.000 1.281 2 Q HN 0.564 nan 8.270 nan 0.000 0.446 3 R N 0.776 121.438 120.500 0.270 0.000 2.599 3 R HA 0.490 4.895 4.340 0.109 0.000 0.295 3 R C -0.482 175.938 176.300 0.200 0.000 0.963 3 R CA -0.694 55.528 56.100 0.203 0.000 0.883 3 R CB 2.094 32.493 30.300 0.166 0.000 1.171 3 R HN 0.356 nan 8.270 nan 0.000 0.450 4 T N 3.423 118.055 114.554 0.131 0.000 2.909 4 T HA 0.315 4.730 4.350 0.109 0.000 0.289 4 T C -2.194 172.522 174.700 0.027 0.000 1.005 4 T CA -1.912 60.229 62.100 0.067 0.000 1.084 4 T CB 0.764 69.681 68.868 0.081 0.000 0.975 4 T HN 0.346 nan 8.240 nan 0.000 0.509 5 P HA 0.234 nan 4.420 nan 0.000 0.271 5 P C -0.708 176.602 177.300 0.017 0.000 1.216 5 P CA -0.313 62.778 63.100 -0.014 0.000 0.771 5 P CB 0.576 32.122 31.700 -0.256 0.000 0.864 6 K N 2.692 123.129 120.400 0.061 0.000 2.237 6 K HA 0.467 4.852 4.320 0.109 0.000 0.270 6 K C 0.036 176.657 176.600 0.036 0.000 1.015 6 K CA -0.347 55.970 56.287 0.050 0.000 0.949 6 K CB 0.385 32.924 32.500 0.065 0.000 0.976 6 K HN 0.450 nan 8.250 nan 0.000 0.472 7 I N 2.183 122.788 120.570 0.058 0.000 2.534 7 I HA 0.192 4.427 4.170 0.109 0.000 0.288 7 I C -0.763 175.446 176.117 0.154 0.000 1.077 7 I CA -0.649 60.699 61.300 0.081 0.000 1.051 7 I CB 2.048 40.073 38.000 0.041 0.000 1.234 7 I HN 0.402 nan 8.210 nan 0.000 0.425 8 Q N 5.191 125.146 119.800 0.259 0.000 2.337 8 Q HA 0.672 5.077 4.340 0.109 0.000 0.270 8 Q C -1.397 174.875 176.000 0.453 0.000 1.043 8 Q CA -0.916 55.098 55.803 0.352 0.000 0.794 8 Q CB 3.583 32.544 28.738 0.373 0.000 1.281 8 Q HN 0.412 nan 8.270 nan 0.000 0.446 9 V N 3.314 123.474 119.914 0.410 0.000 2.448 9 V HA 0.647 4.833 4.120 0.109 0.000 0.295 9 V C -0.988 175.433 176.094 0.544 0.000 1.025 9 V CA -0.746 61.753 62.300 0.332 0.000 0.859 9 V CB 0.333 32.311 31.823 0.259 0.000 0.988 9 V HN 0.773 nan 8.190 nan 0.000 0.431 10 Y N 1.483 121.929 120.300 0.244 0.000 2.741 10 Y HA 0.751 5.365 4.550 0.107 0.000 0.339 10 Y C -0.338 175.610 175.900 0.079 0.000 1.226 10 Y CA -1.206 57.088 58.100 0.324 0.000 1.072 10 Y CB 0.886 39.480 38.460 0.222 0.000 1.331 10 Y HN 0.585 nan 8.280 nan 0.000 0.453 11 S N 1.011 116.904 115.700 0.322 0.000 2.617 11 S HA 0.439 4.974 4.470 0.109 0.000 0.283 11 S C 0.822 175.542 174.600 0.200 0.000 1.189 11 S CA -0.432 57.853 58.200 0.141 0.000 1.036 11 S CB 2.138 65.546 63.200 0.347 0.000 1.014 11 S HN 1.044 nan 8.310 nan 0.000 0.522 12 R N 0.721 121.276 120.500 0.091 0.000 2.073 12 R HA -0.064 4.341 4.340 0.109 0.000 0.234 12 R C 0.166 176.361 176.300 -0.175 0.000 1.134 12 R CA 1.269 57.327 56.100 -0.070 0.000 0.952 12 R CB -0.208 29.983 30.300 -0.181 0.000 0.850 12 R HN 0.786 nan 8.270 nan 0.000 0.433 13 H N -0.518 118.663 119.070 0.185 0.000 2.651 13 H HA 0.358 4.980 4.556 0.110 0.000 0.353 13 H C -2.300 173.131 175.328 0.172 0.000 1.178 13 H CA -2.786 53.350 56.048 0.147 0.000 1.224 13 H CB 1.261 31.093 29.762 0.117 0.000 1.702 13 H HN 0.075 nan 8.280 nan 0.000 0.550 14 P HA 0.050 nan 4.420 nan 0.000 0.265 14 P C -0.617 176.817 177.300 0.224 0.000 1.193 14 P CA -0.136 63.098 63.100 0.223 0.000 0.765 14 P CB 0.355 32.147 31.700 0.153 0.000 0.823 15 A N 2.884 125.868 122.820 0.273 0.000 2.492 15 A HA 0.153 4.538 4.320 0.109 0.000 0.254 15 A C 0.298 177.971 177.584 0.148 0.000 1.091 15 A CA 0.207 52.408 52.037 0.274 0.000 0.768 15 A CB -0.444 18.852 19.000 0.494 0.000 1.028 15 A HN 0.601 nan 8.150 nan 0.000 0.498 16 E N 3.349 123.597 120.200 0.080 0.000 2.244 16 E HA 0.167 4.583 4.350 0.109 0.000 0.260 16 E C -0.984 175.617 176.600 0.001 0.000 0.884 16 E CA -0.850 55.572 56.400 0.038 0.000 0.777 16 E CB 0.610 30.322 29.700 0.021 0.000 1.197 16 E HN 0.728 nan 8.360 nan 0.000 0.416 17 N N 2.517 121.228 118.700 0.018 0.000 2.359 17 N HA 0.056 4.861 4.740 0.109 0.000 0.261 17 N C 0.923 176.421 175.510 -0.021 0.000 1.267 17 N CA 1.619 54.672 53.050 0.004 0.000 0.864 17 N CB 1.000 39.504 38.487 0.028 0.000 1.063 17 N HN 0.915 nan 8.380 nan 0.000 0.474 18 G N 1.199 109.971 108.800 -0.046 0.000 2.217 18 G HA2 -0.293 3.732 3.960 0.109 0.000 0.246 18 G HA3 -0.293 3.732 3.960 0.109 0.000 0.246 18 G C 0.227 175.086 174.900 -0.068 0.000 0.990 18 G CA 0.265 45.336 45.100 -0.048 0.000 0.627 18 G HN 0.624 nan 8.290 nan 0.000 0.522 19 K N 1.235 121.584 120.400 -0.085 0.000 2.185 19 K HA 0.593 4.978 4.320 0.109 0.000 0.269 19 K C 0.467 176.980 176.600 -0.146 0.000 0.987 19 K CA -0.061 56.173 56.287 -0.088 0.000 0.865 19 K CB 1.094 33.560 32.500 -0.056 0.000 1.090 19 K HN 0.113 nan 8.250 nan 0.000 0.450 20 S N 3.021 118.645 115.700 -0.127 0.000 2.560 20 S HA 0.093 4.628 4.470 0.109 0.000 0.284 20 S C -0.363 174.160 174.600 -0.128 0.000 1.327 20 S CA -0.103 57.998 58.200 -0.165 0.000 1.055 20 S CB 0.197 63.324 63.200 -0.123 0.000 0.868 20 S HN 0.773 nan 8.310 nan 0.000 0.506 21 N N 1.571 120.158 118.700 -0.189 0.000 3.277 21 N HA 0.465 5.270 4.740 0.109 0.000 0.278 21 N C -2.132 173.379 175.510 0.003 0.000 1.544 21 N CA -0.600 52.457 53.050 0.013 0.000 0.869 21 N CB 0.765 39.222 38.487 -0.050 0.000 1.584 21 N HN 0.496 nan 8.380 nan 0.000 0.564 22 F N 0.970 121.056 119.950 0.228 0.000 2.493 22 F HA 0.482 5.075 4.527 0.110 0.000 0.329 22 F C 0.008 175.691 175.800 -0.195 0.000 1.126 22 F CA -0.762 57.288 58.000 0.083 0.000 0.937 22 F CB 1.509 40.506 39.000 -0.006 0.000 1.146 22 F HN 0.229 nan 8.300 nan 0.000 0.442 23 L N 5.294 126.210 121.223 -0.512 0.000 2.290 23 L HA 0.456 4.861 4.340 0.109 0.000 0.284 23 L C -0.769 175.827 176.870 -0.456 0.000 1.078 23 L CA -0.088 54.145 54.840 -1.010 0.000 0.815 23 L CB 0.110 41.194 42.059 -1.626 0.000 1.162 23 L HN 0.448 nan 8.230 nan 0.000 0.435 24 N N 3.702 122.079 118.700 -0.538 0.000 2.362 24 N HA 0.386 5.191 4.740 0.109 0.000 0.298 24 N C -1.371 173.905 175.510 -0.389 0.000 1.048 24 N CA -0.332 52.434 53.050 -0.472 0.000 0.858 24 N CB 1.804 39.750 38.487 -0.900 0.000 1.218 24 N HN 0.604 nan 8.380 nan 0.000 0.488 25 C N 3.571 122.829 119.300 -0.069 0.000 2.322 25 C HA 0.443 4.969 4.460 0.109 0.000 0.324 25 C C -1.012 174.151 174.990 0.289 0.000 1.249 25 C CA -0.750 58.316 59.018 0.080 0.000 1.453 25 C CB -1.152 26.615 27.740 0.044 0.000 2.145 25 C HN 0.673 nan 8.230 nan 0.000 0.466 26 Y N 6.826 127.264 120.300 0.230 0.000 2.353 26 Y HA 0.584 5.198 4.550 0.107 0.000 0.340 26 Y C -0.126 175.937 175.900 0.271 0.000 0.972 26 Y CA -0.672 57.613 58.100 0.309 0.000 1.157 26 Y CB 1.225 39.928 38.460 0.406 0.000 1.157 26 Y HN 0.672 nan 8.280 nan 0.000 0.495 27 V N 3.535 123.425 119.914 -0.040 0.000 2.513 27 V HA 0.952 5.137 4.120 0.109 0.000 0.299 27 V C -0.578 175.503 176.094 -0.022 0.000 1.035 27 V CA -0.301 61.962 62.300 -0.063 0.000 0.889 27 V CB 0.955 32.719 31.823 -0.098 0.000 0.988 27 V HN 0.858 nan 8.190 nan 0.000 0.440 28 S N 1.580 117.319 115.700 0.066 0.000 2.570 28 S HA 0.817 5.352 4.470 0.109 0.000 0.270 28 S C 0.499 175.221 174.600 0.204 0.000 1.149 28 S CA -0.012 58.247 58.200 0.098 0.000 0.837 28 S CB 1.205 64.272 63.200 -0.223 0.000 1.124 28 S HN 2.657 nan 8.310 nan 0.000 0.465 29 G N 0.511 109.370 108.800 0.098 0.000 2.160 29 G HA2 -0.176 3.849 3.960 0.109 0.000 0.251 29 G HA3 -0.176 3.849 3.960 0.109 0.000 0.251 29 G C -0.269 174.708 174.900 0.128 0.000 1.008 29 G CA 0.546 45.696 45.100 0.083 0.000 0.724 29 G HN 1.717 nan 8.290 nan 0.000 0.514 30 F N -0.694 119.302 119.950 0.077 0.000 2.470 30 F HA 0.911 5.508 4.527 0.117 0.000 0.329 30 F C 0.018 175.976 175.800 0.264 0.000 1.072 30 F CA -1.955 56.057 58.000 0.020 0.000 0.989 30 F CB 1.513 40.338 39.000 -0.290 0.000 1.193 30 F HN 0.168 nan 8.300 nan 0.000 0.481 31 H N 1.734 121.028 119.070 0.373 0.000 3.087 31 H HA 0.335 4.948 4.556 0.094 0.000 0.348 31 H C -3.010 172.602 175.328 0.472 0.000 1.092 31 H CA -1.534 54.772 56.048 0.430 0.000 1.285 31 H CB 3.135 33.034 29.762 0.229 0.000 1.875 31 H HN 0.475 nan 8.280 nan 0.000 0.512 32 P HA 0.032 nan 4.420 nan 0.000 0.277 32 P C 0.702 178.100 177.300 0.164 0.000 1.276 32 P CA -0.130 63.069 63.100 0.164 0.000 0.788 32 P CB 0.860 32.635 31.700 0.125 0.000 1.114 33 S N -2.196 113.307 115.700 -0.329 0.000 2.489 33 S HA -0.061 4.475 4.470 0.109 0.000 0.228 33 S C 0.097 174.688 174.600 -0.016 0.000 0.995 33 S CA 0.145 58.033 58.200 -0.519 0.000 0.934 33 S CB -1.252 61.083 63.200 -1.442 0.000 0.771 33 S HN 0.397 nan 8.310 nan 0.000 0.522 34 D N 1.463 121.852 120.400 -0.018 0.000 2.417 34 D HA 0.557 5.263 4.640 0.109 0.000 0.250 34 D C -0.494 175.830 176.300 0.038 0.000 1.166 34 D CA 0.256 54.245 54.000 -0.018 0.000 0.881 34 D CB 0.660 41.423 40.800 -0.062 0.000 1.164 34 D HN 0.384 nan 8.370 nan 0.000 0.467 35 I N 0.629 121.184 120.570 -0.026 0.000 2.787 35 I HA 0.192 4.427 4.170 0.109 0.000 0.294 35 I C -1.667 174.365 176.117 -0.141 0.000 1.365 35 I CA -0.707 60.532 61.300 -0.102 0.000 1.029 35 I CB 1.984 39.764 38.000 -0.366 0.000 1.313 35 I HN 0.301 nan 8.210 nan 0.000 0.431 36 E N 6.280 126.377 120.200 -0.172 0.000 2.165 36 E HA 0.631 5.047 4.350 0.109 0.000 0.266 36 E C -1.926 174.493 176.600 -0.303 0.000 0.889 36 E CA -0.621 55.665 56.400 -0.190 0.000 0.756 36 E CB 1.924 31.550 29.700 -0.124 0.000 1.131 36 E HN 0.396 nan 8.360 nan 0.000 0.411 37 V N 4.748 124.377 119.914 -0.474 0.000 2.531 37 V HA 0.351 4.536 4.120 0.109 0.000 0.301 37 V C -0.779 175.048 176.094 -0.446 0.000 1.034 37 V CA -0.955 60.960 62.300 -0.640 0.000 0.865 37 V CB 1.860 32.883 31.823 -1.335 0.000 0.995 37 V HN 0.686 nan 8.190 nan 0.000 0.424 38 D N 4.397 124.644 120.400 -0.256 0.000 2.350 38 D HA 0.593 5.299 4.640 0.109 0.000 0.245 38 D C -0.596 175.645 176.300 -0.098 0.000 1.036 38 D CA -0.337 53.582 54.000 -0.135 0.000 0.848 38 D CB 2.934 43.685 40.800 -0.080 0.000 1.307 38 D HN 0.298 nan 8.370 nan 0.000 0.469 39 L N 1.612 122.807 121.223 -0.047 0.000 2.289 39 L HA 0.445 4.850 4.340 0.109 0.000 0.285 39 L C -0.198 176.679 176.870 0.012 0.000 1.049 39 L CA -0.697 54.132 54.840 -0.018 0.000 0.804 39 L CB 0.893 42.938 42.059 -0.023 0.000 1.195 39 L HN 0.111 nan 8.230 nan 0.000 0.428 40 L N 3.774 125.017 121.223 0.033 0.000 2.334 40 L HA 0.550 4.956 4.340 0.109 0.000 0.276 40 L C -0.233 176.647 176.870 0.016 0.000 1.014 40 L CA -0.640 54.212 54.840 0.020 0.000 0.815 40 L CB 1.858 43.917 42.059 0.001 0.000 1.268 40 L HN 0.515 nan 8.230 nan 0.000 0.428 41 K N 3.176 123.537 120.400 -0.066 0.000 2.394 41 K HA 0.260 4.645 4.320 0.109 0.000 0.260 41 K C -0.465 176.008 176.600 -0.211 0.000 0.967 41 K CA -0.504 55.606 56.287 -0.294 0.000 0.855 41 K CB 0.657 33.026 32.500 -0.218 0.000 1.101 41 K HN 0.651 nan 8.250 nan 0.000 0.433 42 N N 3.299 121.858 118.700 -0.235 0.000 2.714 42 N HA -0.221 4.584 4.740 0.109 0.000 0.252 42 N C 0.527 175.995 175.510 -0.069 0.000 1.014 42 N CA 1.499 54.474 53.050 -0.124 0.000 0.735 42 N CB -1.262 37.159 38.487 -0.109 0.000 0.924 42 N HN 1.112 nan 8.380 nan 0.000 0.540 43 G N -1.627 107.140 108.800 -0.054 0.000 2.179 43 G HA2 -0.309 3.716 3.960 0.109 0.000 0.260 43 G HA3 -0.309 3.716 3.960 0.109 0.000 0.260 43 G C -0.247 174.636 174.900 -0.027 0.000 0.977 43 G CA 0.644 45.726 45.100 -0.030 0.000 0.641 43 G HN 0.463 nan 8.290 nan 0.000 0.533 44 E N -0.008 120.172 120.200 -0.034 0.000 2.227 44 E HA 0.444 4.859 4.350 0.109 0.000 0.268 44 E C 0.184 176.773 176.600 -0.017 0.000 0.907 44 E CA -1.015 55.371 56.400 -0.024 0.000 0.786 44 E CB 1.382 31.068 29.700 -0.023 0.000 1.191 44 E HN 0.333 nan 8.360 nan 0.000 0.411 45 R N 2.218 122.711 120.500 -0.012 0.000 2.449 45 R HA 0.158 4.564 4.340 0.109 0.000 0.296 45 R C 0.092 176.395 176.300 0.004 0.000 1.047 45 R CA -0.090 56.006 56.100 -0.007 0.000 1.018 45 R CB 0.112 30.406 30.300 -0.010 0.000 0.962 45 R HN 0.447 nan 8.270 nan 0.000 0.428 46 I N 4.492 125.071 120.570 0.015 0.000 2.496 46 I HA -0.004 4.231 4.170 0.109 0.000 0.285 46 I C 0.631 176.758 176.117 0.017 0.000 1.080 46 I CA 0.344 61.660 61.300 0.027 0.000 1.404 46 I CB 0.848 38.877 38.000 0.047 0.000 1.403 46 I HN 0.477 nan 8.210 nan 0.000 0.539 47 E N 6.141 126.350 120.200 0.015 0.000 2.318 47 E HA 0.239 4.654 4.350 0.109 0.000 0.265 47 E C -0.217 176.386 176.600 0.006 0.000 1.069 47 E CA -0.759 55.648 56.400 0.011 0.000 0.893 47 E CB 0.586 30.291 29.700 0.008 0.000 1.076 47 E HN 0.386 nan 8.360 nan 0.000 0.414 48 K N -0.688 119.714 120.400 0.003 0.000 3.129 48 K HA -0.154 4.231 4.320 0.109 0.000 0.273 48 K C -0.688 175.892 176.600 -0.033 0.000 1.123 48 K CA -0.009 56.271 56.287 -0.011 0.000 0.800 48 K CB -1.704 30.791 32.500 -0.009 0.000 1.238 48 K HN 0.246 nan 8.250 nan 0.000 0.492 49 V N 1.639 121.541 119.914 -0.018 0.000 2.572 49 V HA 0.009 4.194 4.120 0.109 0.000 0.291 49 V C 0.981 177.007 176.094 -0.113 0.000 1.039 49 V CA 0.430 62.702 62.300 -0.046 0.000 1.055 49 V CB 1.041 32.889 31.823 0.041 0.000 0.969 49 V HN 0.169 nan 8.190 nan 0.000 0.482 50 E N 3.139 123.117 120.200 -0.371 0.000 2.250 50 E HA 0.631 5.046 4.350 0.109 0.000 0.265 50 E C -0.942 175.267 176.600 -0.651 0.000 1.033 50 E CA -0.652 55.417 56.400 -0.551 0.000 0.888 50 E CB 1.588 30.868 29.700 -0.701 0.000 1.151 50 E HN 0.968 nan 8.360 nan 0.000 0.412 51 H N -2.355 116.422 119.070 -0.488 0.000 2.980 51 H HA 0.438 5.058 4.556 0.106 0.000 0.367 51 H C -0.726 174.538 175.328 -0.106 0.000 1.206 51 H CA -1.099 54.672 56.048 -0.462 0.000 1.126 51 H CB 0.832 29.910 29.762 -1.139 0.000 1.838 51 H HN 0.417 nan 8.280 nan 0.000 0.552 52 S N 0.696 116.482 115.700 0.143 0.000 2.596 52 S HA 0.103 4.638 4.470 0.109 0.000 0.260 52 S C -0.248 174.434 174.600 0.137 0.000 1.336 52 S CA -0.663 57.620 58.200 0.139 0.000 0.993 52 S CB 0.412 63.723 63.200 0.185 0.000 0.923 52 S HN 0.684 nan 8.310 nan 0.000 0.567 53 D N 0.832 121.280 120.400 0.079 0.000 2.304 53 D HA 0.222 4.927 4.640 0.109 0.000 0.250 53 D C 0.039 176.368 176.300 0.048 0.000 1.107 53 D CA -0.390 53.650 54.000 0.067 0.000 0.885 53 D CB 0.855 41.671 40.800 0.027 0.000 1.192 53 D HN 0.494 nan 8.370 nan 0.000 0.436 54 L N 2.369 123.625 121.223 0.056 0.000 2.667 54 L HA -0.041 4.364 4.340 0.109 0.000 0.278 54 L C 0.250 177.109 176.870 -0.019 0.000 1.217 54 L CA 1.152 56.009 54.840 0.028 0.000 0.935 54 L CB -0.072 42.004 42.059 0.029 0.000 1.193 54 L HN 0.259 nan 8.230 nan 0.000 0.493 55 S N 3.776 119.354 115.700 -0.203 0.000 2.720 55 S HA 0.898 5.433 4.470 0.109 0.000 0.287 55 S C -1.153 173.170 174.600 -0.462 0.000 1.168 55 S CA -0.471 57.491 58.200 -0.397 0.000 0.832 55 S CB 0.980 63.864 63.200 -0.527 0.000 1.166 55 S HN 0.511 nan 8.310 nan 0.000 0.493 56 F N -0.610 119.143 119.950 -0.328 0.000 2.645 56 F HA 0.814 5.373 4.527 0.053 0.000 0.310 56 F C -0.323 175.517 175.800 0.067 0.000 1.102 56 F CA -0.922 56.964 58.000 -0.190 0.000 0.952 56 F CB 0.835 39.627 39.000 -0.347 0.000 1.326 56 F HN 0.387 nan 8.300 nan 0.000 0.456 57 S N 0.677 116.572 115.700 0.325 0.000 2.686 57 S HA 0.314 4.849 4.470 0.109 0.000 0.270 57 S C 0.881 175.485 174.600 0.007 0.000 1.194 57 S CA -0.903 57.393 58.200 0.160 0.000 0.990 57 S CB 1.284 64.550 63.200 0.110 0.000 1.029 57 S HN 0.727 nan 8.310 nan 0.000 0.560 58 K N 1.092 121.424 120.400 -0.114 0.000 2.113 58 K HA -0.167 4.219 4.320 0.109 0.000 0.208 58 K C 1.051 177.362 176.600 -0.482 0.000 1.047 58 K CA 1.692 57.807 56.287 -0.287 0.000 0.928 58 K CB -0.302 32.082 32.500 -0.192 0.000 0.716 58 K HN 0.661 nan 8.250 nan 0.000 0.446 59 D N -1.297 118.937 120.400 -0.275 0.000 2.324 59 D HA -0.138 4.567 4.640 0.109 0.000 0.235 59 D C -0.163 176.070 176.300 -0.112 0.000 1.095 59 D CA 0.029 53.902 54.000 -0.210 0.000 0.871 59 D CB -0.484 40.282 40.800 -0.056 0.000 0.906 59 D HN 0.455 nan 8.370 nan 0.000 0.522 60 W N -0.098 121.146 121.300 -0.093 0.000 1.628 60 W HA -0.293 4.422 4.660 0.093 0.000 0.245 60 W C 0.434 176.679 176.519 -0.456 0.000 0.995 60 W CA 0.492 57.633 57.345 -0.340 0.000 0.424 60 W CB -2.403 26.816 29.460 -0.402 0.000 2.004 60 W HN 0.206 nan 8.180 nan 0.000 1.271 61 S N 0.844 116.500 115.700 -0.072 0.000 2.580 61 S HA 0.594 5.129 4.470 0.109 0.000 0.274 61 S C -0.198 174.229 174.600 -0.288 0.000 1.329 61 S CA -0.618 57.495 58.200 -0.145 0.000 1.036 61 S CB 0.816 64.012 63.200 -0.007 0.000 0.919 61 S HN 0.067 nan 8.310 nan 0.000 0.515 62 F N 1.640 121.373 119.950 -0.361 0.000 2.370 62 F HA 0.558 5.132 4.527 0.077 0.000 0.324 62 F C 0.250 175.733 175.800 -0.529 0.000 1.116 62 F CA -0.631 57.035 58.000 -0.558 0.000 1.123 62 F CB 0.752 39.186 39.000 -0.943 0.000 1.238 62 F HN 0.756 nan 8.300 nan 0.000 0.536 63 Y N -0.498 119.800 120.300 -0.002 0.000 2.562 63 Y HA 0.849 5.470 4.550 0.119 0.000 0.345 63 Y C -1.959 174.106 175.900 0.275 0.000 1.045 63 Y CA -1.814 56.352 58.100 0.109 0.000 1.028 63 Y CB 1.244 39.759 38.460 0.092 0.000 1.297 63 Y HN 0.470 nan 8.280 nan 0.000 0.463 64 L N 3.430 124.957 121.223 0.506 0.000 2.472 64 L HA 0.500 4.905 4.340 0.109 0.000 0.260 64 L C -1.722 175.458 176.870 0.516 0.000 0.963 64 L CA -1.053 54.053 54.840 0.442 0.000 0.829 64 L CB 2.624 44.931 42.059 0.413 0.000 1.348 64 L HN 0.740 nan 8.230 nan 0.000 0.408 65 L N 2.437 123.935 121.223 0.457 0.000 2.305 65 L HA 0.527 4.933 4.340 0.109 0.000 0.284 65 L C -1.348 175.725 176.870 0.339 0.000 1.013 65 L CA 0.031 55.156 54.840 0.474 0.000 0.819 65 L CB 0.933 43.222 42.059 0.383 0.000 1.227 65 L HN 0.255 nan 8.230 nan 0.000 0.417 66 Y N 5.628 126.095 120.300 0.278 0.000 2.330 66 Y HA 0.584 5.199 4.550 0.108 0.000 0.336 66 Y C -0.535 175.473 175.900 0.180 0.000 1.036 66 Y CA -0.144 58.064 58.100 0.180 0.000 1.125 66 Y CB 1.227 39.725 38.460 0.063 0.000 1.194 66 Y HN 0.590 nan 8.280 nan 0.000 0.469 67 Y N -0.660 119.709 120.300 0.115 0.000 2.597 67 Y HA 0.808 5.422 4.550 0.106 0.000 0.340 67 Y C -0.967 174.988 175.900 0.091 0.000 1.097 67 Y CA -1.353 56.778 58.100 0.051 0.000 1.037 67 Y CB 1.918 40.393 38.460 0.025 0.000 1.305 67 Y HN 0.499 nan 8.280 nan 0.000 0.463 68 T N 1.371 116.045 114.554 0.200 0.000 3.012 68 T HA 0.221 4.637 4.350 0.109 0.000 0.330 68 T C -1.554 173.154 174.700 0.013 0.000 1.321 68 T CA -0.724 61.434 62.100 0.097 0.000 1.067 68 T CB 1.324 70.174 68.868 -0.030 0.000 1.235 68 T HN 0.776 nan 8.240 nan 0.000 0.479 69 E N 2.694 122.791 120.200 -0.171 0.000 2.529 69 E HA 0.295 4.710 4.350 0.109 0.000 0.259 69 E C -0.588 175.928 176.600 -0.140 0.000 0.966 69 E CA 0.694 56.793 56.400 -0.501 0.000 0.937 69 E CB 0.216 29.695 29.700 -0.368 0.000 0.923 69 E HN 0.462 nan 8.360 nan 0.000 0.468 70 F N -0.651 119.036 119.950 -0.438 0.000 2.654 70 F HA 0.399 4.992 4.527 0.110 0.000 0.308 70 F C -1.107 174.518 175.800 -0.292 0.000 1.108 70 F CA -1.335 56.458 58.000 -0.345 0.000 0.957 70 F CB 1.179 39.867 39.000 -0.521 0.000 1.309 70 F HN -0.016 nan 8.300 nan 0.000 0.446 71 T N 4.816 119.093 114.554 -0.461 0.000 2.963 71 T HA 0.421 4.837 4.350 0.109 0.000 0.343 71 T C -2.780 171.616 174.700 -0.507 0.000 1.146 71 T CA -1.117 60.699 62.100 -0.474 0.000 1.016 71 T CB 0.836 69.587 68.868 -0.196 0.000 1.046 71 T HN 0.434 nan 8.240 nan 0.000 0.496 72 P HA 0.221 nan 4.420 nan 0.000 0.269 72 P C -0.068 177.210 177.300 -0.037 0.000 1.209 72 P CA -0.058 62.825 63.100 -0.361 0.000 0.776 72 P CB 0.660 32.194 31.700 -0.277 0.000 0.876 73 T N -2.619 112.017 114.554 0.136 0.000 2.804 73 T HA 0.241 4.656 4.350 0.109 0.000 0.290 73 T C 0.967 175.754 174.700 0.146 0.000 1.099 73 T CA -0.684 61.481 62.100 0.110 0.000 1.011 73 T CB 1.610 70.534 68.868 0.093 0.000 1.291 73 T HN 0.399 nan 8.240 nan 0.000 0.523 74 E N 0.405 120.661 120.200 0.094 0.000 2.077 74 E HA -0.170 4.245 4.350 0.109 0.000 0.193 74 E C 1.761 178.414 176.600 0.088 0.000 0.989 74 E CA 1.283 57.730 56.400 0.079 0.000 0.800 74 E CB 0.046 29.775 29.700 0.048 0.000 0.746 74 E HN 0.613 nan 8.360 nan 0.000 0.452 75 K N 0.144 120.595 120.400 0.085 0.000 2.276 75 K HA 0.043 4.428 4.320 0.109 0.000 0.198 75 K C 0.027 176.673 176.600 0.076 0.000 1.052 75 K CA 0.115 56.441 56.287 0.066 0.000 0.984 75 K CB -0.076 32.449 32.500 0.041 0.000 0.836 75 K HN -0.102 nan 8.250 nan 0.000 0.490 76 D N 3.191 123.656 120.400 0.109 0.000 2.417 76 D HA 0.073 4.779 4.640 0.109 0.000 0.250 76 D C -0.559 175.805 176.300 0.106 0.000 1.166 76 D CA 0.497 54.533 54.000 0.059 0.000 0.881 76 D CB 0.857 41.725 40.800 0.113 0.000 1.164 76 D HN 0.172 nan 8.370 nan 0.000 0.467 77 E N 1.989 122.153 120.200 -0.059 0.000 2.151 77 E HA 0.295 4.711 4.350 0.109 0.000 0.275 77 E C -0.702 175.838 176.600 -0.099 0.000 0.936 77 E CA -0.594 55.837 56.400 0.051 0.000 0.777 77 E CB 1.265 30.985 29.700 0.034 0.000 1.108 77 E HN 0.357 nan 8.360 nan 0.000 0.401 78 Y N 0.767 121.245 120.300 0.296 0.000 2.549 78 Y HA 0.718 5.333 4.550 0.108 0.000 0.339 78 Y C 0.213 176.233 175.900 0.200 0.000 1.053 78 Y CA -0.728 57.501 58.100 0.214 0.000 1.105 78 Y CB 2.173 40.730 38.460 0.162 0.000 1.258 78 Y HN 0.596 nan 8.280 nan 0.000 0.478 79 A N 0.204 123.175 122.820 0.253 0.000 2.601 79 A HA 0.687 5.072 4.320 0.109 0.000 0.291 79 A C -1.538 176.098 177.584 0.086 0.000 1.075 79 A CA -0.771 51.364 52.037 0.163 0.000 0.671 79 A CB 0.385 19.447 19.000 0.104 0.000 1.277 79 A HN 1.056 nan 8.150 nan 0.000 0.417 80 C N 0.132 119.465 119.300 0.056 0.000 2.417 80 C HA 0.921 5.446 4.460 0.109 0.000 0.324 80 C C -0.115 174.860 174.990 -0.024 0.000 1.240 80 C CA -0.810 58.206 59.018 -0.003 0.000 1.632 80 C CB 0.890 28.618 27.740 -0.021 0.000 2.241 80 C HN 1.073 nan 8.230 nan 0.000 0.499 81 R N 2.582 123.045 120.500 -0.061 0.000 2.343 81 R HA 0.728 5.134 4.340 0.109 0.000 0.320 81 R C -1.611 174.617 176.300 -0.120 0.000 0.956 81 R CA -0.302 55.757 56.100 -0.069 0.000 0.836 81 R CB 1.318 31.584 30.300 -0.056 0.000 1.151 81 R HN 0.803 nan 8.270 nan 0.000 0.450 82 V N 4.696 124.543 119.914 -0.110 0.000 2.448 82 V HA 0.350 4.535 4.120 0.109 0.000 0.295 82 V C -0.575 175.456 176.094 -0.105 0.000 1.025 82 V CA -0.919 61.291 62.300 -0.150 0.000 0.859 82 V CB 1.634 33.362 31.823 -0.158 0.000 0.988 82 V HN 0.726 nan 8.190 nan 0.000 0.431 83 N N 2.828 121.461 118.700 -0.112 0.000 2.321 83 N HA 0.508 5.313 4.740 0.109 0.000 0.299 83 N C -1.220 174.276 175.510 -0.024 0.000 1.048 83 N CA -0.383 52.630 53.050 -0.062 0.000 0.836 83 N CB 1.505 39.954 38.487 -0.064 0.000 1.269 83 N HN 0.885 nan 8.380 nan 0.000 0.486 84 H N 1.797 120.801 119.070 -0.110 0.000 3.016 84 H HA 0.185 4.804 4.556 0.105 0.000 0.362 84 H C 0.273 175.576 175.328 -0.041 0.000 1.233 84 H CA -0.540 55.451 56.048 -0.095 0.000 1.124 84 H CB 1.867 31.560 29.762 -0.114 0.000 1.850 84 H HN 0.263 nan 8.280 nan 0.000 0.549 85 V N 2.795 122.383 119.914 -0.544 0.000 2.453 85 V HA -0.259 3.926 4.120 0.109 0.000 0.252 85 V C 2.159 178.203 176.094 -0.084 0.000 1.068 85 V CA 3.109 65.236 62.300 -0.288 0.000 1.070 85 V CB -0.609 31.023 31.823 -0.319 0.000 0.664 85 V HN 0.929 nan 8.190 nan 0.000 0.461 86 T N -2.118 112.477 114.554 0.069 0.000 3.113 86 T HA 0.111 4.526 4.350 0.109 0.000 0.263 86 T C 0.505 175.266 174.700 0.103 0.000 1.143 86 T CA 0.339 62.536 62.100 0.160 0.000 1.090 86 T CB -0.426 68.623 68.868 0.301 0.000 0.922 86 T HN 0.375 nan 8.240 nan 0.000 0.521 87 L N 2.069 123.339 121.223 0.078 0.000 2.313 87 L HA 0.430 4.835 4.340 0.109 0.000 0.283 87 L C 1.539 178.418 176.870 0.015 0.000 1.013 87 L CA -0.719 54.147 54.840 0.044 0.000 0.816 87 L CB 1.898 43.982 42.059 0.042 0.000 1.236 87 L HN 0.113 nan 8.230 nan 0.000 0.419 88 S N 1.631 117.339 115.700 0.012 0.000 2.406 88 S HA -0.078 4.457 4.470 0.109 0.000 0.228 88 S C 0.459 175.057 174.600 -0.003 0.000 1.020 88 S CA 0.327 58.529 58.200 0.003 0.000 0.965 88 S CB -0.165 63.038 63.200 0.005 0.000 0.798 88 S HN 0.742 nan 8.310 nan 0.000 0.488 89 Q N 0.039 119.838 119.800 -0.001 0.000 2.416 89 Q HA 0.643 5.048 4.340 0.109 0.000 0.281 89 Q C -3.441 172.554 176.000 -0.009 0.000 1.067 89 Q CA -2.694 53.104 55.803 -0.007 0.000 0.809 89 Q CB 0.883 29.617 28.738 -0.006 0.000 1.418 89 Q HN -0.080 nan 8.270 nan 0.000 0.411 90 P HA -0.072 nan 4.420 nan 0.000 0.263 90 P C -1.156 176.133 177.300 -0.019 0.000 1.175 90 P CA 0.277 63.361 63.100 -0.026 0.000 0.761 90 P CB 0.414 32.094 31.700 -0.034 0.000 0.794 91 K N 3.557 123.943 120.400 -0.023 0.000 2.211 91 K HA 0.407 4.792 4.320 0.109 0.000 0.275 91 K C -0.467 176.124 176.600 -0.015 0.000 1.024 91 K CA -0.499 55.780 56.287 -0.013 0.000 0.887 91 K CB 0.348 32.841 32.500 -0.011 0.000 1.084 91 K HN 0.402 nan 8.250 nan 0.000 0.463 92 I N 4.392 124.961 120.570 -0.001 0.000 2.354 92 I HA 0.248 4.483 4.170 0.109 0.000 0.292 92 I C -0.736 175.397 176.117 0.027 0.000 0.989 92 I CA -1.120 60.185 61.300 0.008 0.000 1.188 92 I CB 1.867 39.873 38.000 0.010 0.000 1.342 92 I HN 0.216 nan 8.210 nan 0.000 0.457 93 V N 6.395 126.334 119.914 0.042 0.000 2.407 93 V HA 0.300 4.485 4.120 0.109 0.000 0.291 93 V C 0.011 176.167 176.094 0.103 0.000 1.018 93 V CA -1.001 61.340 62.300 0.069 0.000 0.842 93 V CB 1.521 33.392 31.823 0.079 0.000 0.996 93 V HN 0.647 nan 8.190 nan 0.000 0.426 94 K N 3.095 123.559 120.400 0.106 0.000 2.326 94 K HA 0.157 4.542 4.320 0.109 0.000 0.275 94 K C -0.456 176.275 176.600 0.218 0.000 1.018 94 K CA -0.339 56.036 56.287 0.148 0.000 0.962 94 K CB 1.018 33.578 32.500 0.100 0.000 0.953 94 K HN 0.689 nan 8.250 nan 0.000 0.475 95 W N 4.186 125.548 121.300 0.104 0.000 2.368 95 W HA 0.035 4.761 4.660 0.109 0.000 0.316 95 W C -0.534 176.063 176.519 0.130 0.000 1.375 95 W CA -0.010 57.406 57.345 0.119 0.000 1.261 95 W CB 0.370 29.907 29.460 0.128 0.000 1.298 95 W HN 0.422 nan 8.180 nan 0.000 0.539 96 D N 5.754 125.890 120.400 -0.440 0.000 2.492 96 D HA 0.155 4.860 4.640 0.109 0.000 0.248 96 D C 1.298 177.134 176.300 -0.773 0.000 1.101 96 D CA -0.588 53.081 54.000 -0.551 0.000 0.840 96 D CB 1.285 41.963 40.800 -0.203 0.000 1.209 96 D HN 0.674 nan 8.370 nan 0.000 0.524 97 R N 2.232 122.158 120.500 -0.957 0.000 2.285 97 R HA -0.027 4.378 4.340 0.109 0.000 0.213 97 R C -0.192 176.013 176.300 -0.159 0.000 1.068 97 R CA 0.761 56.525 56.100 -0.560 0.000 1.004 97 R CB 0.099 30.133 30.300 -0.444 0.000 0.873 97 R HN 0.142 nan 8.270 nan 0.000 0.467 98 D N 0.241 120.544 120.400 -0.162 0.000 2.340 98 D HA 0.157 4.862 4.640 0.109 0.000 0.220 98 D C 0.398 176.682 176.300 -0.028 0.000 1.039 98 D CA 0.690 54.651 54.000 -0.065 0.000 0.866 98 D CB 0.269 41.030 40.800 -0.065 0.000 0.913 98 D HN 0.292 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.588 119.600 -0.020 0.000 2.572 99 M HA 0.000 4.545 4.480 0.109 0.000 0.227 99 M CA 0.000 55.317 55.300 0.028 0.000 0.988 99 M CB 0.000 32.611 32.600 0.019 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411