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 1w0w_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 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.304 55.300 0.006 0.000 0.988 0 M CB 0.000 32.609 32.600 0.016 0.000 1.302 1 I N 0.302 120.876 120.570 0.006 0.000 2.474 1 I HA 0.547 4.717 4.170 0.001 0.000 0.287 1 I C -0.547 175.606 176.117 0.060 0.000 1.048 1 I CA 0.161 61.467 61.300 0.009 0.000 1.383 1 I CB 0.884 38.859 38.000 -0.041 0.000 1.412 1 I HN 0.637 nan 8.210 nan 0.000 0.531 2 Q N 5.262 125.115 119.800 0.089 0.000 2.305 2 Q HA 0.604 4.945 4.340 0.001 0.000 0.271 2 Q C -1.326 174.782 176.000 0.180 0.000 1.046 2 Q CA -0.858 55.048 55.803 0.171 0.000 0.798 2 Q CB 2.701 31.530 28.738 0.152 0.000 1.286 2 Q HN 0.656 nan 8.270 nan 0.000 0.435 3 R N 0.893 121.550 120.500 0.263 0.000 2.480 3 R HA 0.437 4.778 4.340 0.001 0.000 0.306 3 R C -0.696 175.727 176.300 0.205 0.000 0.958 3 R CA -0.603 55.620 56.100 0.205 0.000 0.861 3 R CB 2.171 32.582 30.300 0.185 0.000 1.171 3 R HN 0.369 nan 8.270 nan 0.000 0.445 4 T N 4.084 118.713 114.554 0.125 0.000 2.897 4 T HA 0.304 4.654 4.350 0.001 0.000 0.294 4 T C -2.124 172.576 174.700 -0.001 0.000 1.004 4 T CA -1.801 60.323 62.100 0.041 0.000 1.106 4 T CB 0.709 69.618 68.868 0.068 0.000 0.949 4 T HN 0.328 nan 8.240 nan 0.000 0.520 5 P HA 0.236 nan 4.420 nan 0.000 0.271 5 P C -0.778 176.519 177.300 -0.004 0.000 1.216 5 P CA -0.350 62.721 63.100 -0.049 0.000 0.776 5 P CB 0.604 32.111 31.700 -0.321 0.000 0.881 6 K N 2.411 122.839 120.400 0.046 0.000 2.185 6 K HA 0.535 4.856 4.320 0.001 0.000 0.271 6 K C 0.012 176.627 176.600 0.024 0.000 1.013 6 K CA -0.469 55.841 56.287 0.039 0.000 0.943 6 K CB 0.591 33.126 32.500 0.058 0.000 0.998 6 K HN 0.437 nan 8.250 nan 0.000 0.468 7 I N 2.189 122.789 120.570 0.050 0.000 2.512 7 I HA 0.173 4.343 4.170 0.001 0.000 0.287 7 I C -0.798 175.407 176.117 0.147 0.000 1.069 7 I CA -0.624 60.721 61.300 0.075 0.000 1.056 7 I CB 1.960 39.984 38.000 0.040 0.000 1.229 7 I HN 0.416 nan 8.210 nan 0.000 0.429 8 Q N 5.050 125.000 119.800 0.250 0.000 2.337 8 Q HA 0.637 4.978 4.340 0.001 0.000 0.270 8 Q C -1.327 174.965 176.000 0.487 0.000 1.043 8 Q CA -0.747 55.260 55.803 0.340 0.000 0.794 8 Q CB 3.768 32.702 28.738 0.326 0.000 1.281 8 Q HN 0.501 nan 8.270 nan 0.000 0.446 9 V N 4.305 124.490 119.914 0.451 0.000 2.540 9 V HA 0.813 4.933 4.120 0.001 0.000 0.302 9 V C -1.896 174.545 176.094 0.577 0.000 1.035 9 V CA -0.236 62.287 62.300 0.372 0.000 0.873 9 V CB 1.075 33.029 31.823 0.219 0.000 0.992 9 V HN 0.785 nan 8.190 nan 0.000 0.428 10 Y N 2.125 122.574 120.300 0.248 0.000 2.741 10 Y HA 0.771 5.321 4.550 0.000 0.000 0.339 10 Y C -0.610 175.370 175.900 0.134 0.000 1.226 10 Y CA -0.654 57.653 58.100 0.345 0.000 1.072 10 Y CB 0.604 39.205 38.460 0.235 0.000 1.331 10 Y HN 0.774 nan 8.280 nan 0.000 0.453 11 S N 0.772 116.691 115.700 0.366 0.000 2.608 11 S HA 0.446 4.916 4.470 0.001 0.000 0.291 11 S C 0.784 175.508 174.600 0.207 0.000 1.146 11 S CA -0.469 57.850 58.200 0.198 0.000 1.043 11 S CB 2.145 65.588 63.200 0.405 0.000 1.037 11 S HN 1.029 nan 8.310 nan 0.000 0.520 12 R N 0.675 121.228 120.500 0.088 0.000 2.091 12 R HA -0.081 4.259 4.340 0.001 0.000 0.238 12 R C 0.076 176.245 176.300 -0.218 0.000 1.136 12 R CA 1.404 57.443 56.100 -0.103 0.000 0.959 12 R CB -0.128 30.035 30.300 -0.228 0.000 0.856 12 R HN 0.771 nan 8.270 nan 0.000 0.437 13 H N -0.932 118.248 119.070 0.183 0.000 2.679 13 H HA 0.346 4.902 4.556 0.000 0.000 0.367 13 H C -2.383 173.046 175.328 0.169 0.000 1.162 13 H CA -2.885 53.248 56.048 0.143 0.000 1.181 13 H CB 1.513 31.343 29.762 0.113 0.000 1.693 13 H HN 0.010 nan 8.280 nan 0.000 0.538 14 P HA 0.016 nan 4.420 nan 0.000 0.262 14 P C -0.509 176.921 177.300 0.217 0.000 1.182 14 P CA 0.014 63.243 63.100 0.216 0.000 0.761 14 P CB 0.251 32.039 31.700 0.146 0.000 0.795 15 A N 3.168 126.146 122.820 0.264 0.000 2.488 15 A HA 0.176 4.496 4.320 0.001 0.000 0.249 15 A C 0.299 177.969 177.584 0.144 0.000 1.083 15 A CA 0.173 52.366 52.037 0.260 0.000 0.768 15 A CB -0.289 18.995 19.000 0.472 0.000 1.017 15 A HN 0.598 nan 8.150 nan 0.000 0.496 16 E N 2.714 122.962 120.200 0.079 0.000 2.241 16 E HA 0.174 4.524 4.350 0.001 0.000 0.263 16 E C -0.978 175.628 176.600 0.010 0.000 0.882 16 E CA -0.842 55.583 56.400 0.041 0.000 0.769 16 E CB 0.718 30.430 29.700 0.020 0.000 1.185 16 E HN 0.767 nan 8.360 nan 0.000 0.415 17 N N 2.297 121.014 118.700 0.027 0.000 2.411 17 N HA 0.065 4.806 4.740 0.001 0.000 0.261 17 N C 0.849 176.352 175.510 -0.013 0.000 1.248 17 N CA 1.534 54.593 53.050 0.015 0.000 0.885 17 N CB 1.070 39.578 38.487 0.036 0.000 1.062 17 N HN 0.907 nan 8.380 nan 0.000 0.471 18 G N 1.086 109.864 108.800 -0.036 0.000 2.176 18 G HA2 -0.289 3.671 3.960 0.001 0.000 0.253 18 G HA3 -0.289 3.671 3.960 0.001 0.000 0.253 18 G C 0.172 175.035 174.900 -0.063 0.000 0.979 18 G CA 0.169 45.244 45.100 -0.042 0.000 0.641 18 G HN 0.600 nan 8.290 nan 0.000 0.530 19 K N 0.996 121.344 120.400 -0.088 0.000 2.274 19 K HA 0.582 4.903 4.320 0.001 0.000 0.262 19 K C 0.425 176.932 176.600 -0.154 0.000 0.961 19 K CA -0.195 56.037 56.287 -0.091 0.000 0.833 19 K CB 1.215 33.679 32.500 -0.060 0.000 1.102 19 K HN 0.117 nan 8.250 nan 0.000 0.436 20 S N 2.950 118.570 115.700 -0.133 0.000 2.568 20 S HA 0.136 4.607 4.470 0.001 0.000 0.282 20 S C -0.301 174.221 174.600 -0.130 0.000 1.338 20 S CA -0.036 58.061 58.200 -0.171 0.000 1.045 20 S CB 0.281 63.408 63.200 -0.121 0.000 0.873 20 S HN 0.784 nan 8.310 nan 0.000 0.516 21 N N 0.957 119.546 118.700 -0.185 0.000 3.378 21 N HA 0.445 5.185 4.740 0.001 0.000 0.294 21 N C -2.167 173.350 175.510 0.011 0.000 1.544 21 N CA -0.475 52.584 53.050 0.015 0.000 0.872 21 N CB 0.604 39.024 38.487 -0.112 0.000 1.670 21 N HN 0.508 nan 8.380 nan 0.000 0.551 22 F N 0.843 120.945 119.950 0.254 0.000 2.556 22 F HA 0.514 5.041 4.527 0.000 0.000 0.314 22 F C -0.232 175.490 175.800 -0.130 0.000 1.106 22 F CA -0.724 57.351 58.000 0.125 0.000 0.911 22 F CB 1.678 40.675 39.000 -0.006 0.000 1.190 22 F HN 0.229 nan 8.300 nan 0.000 0.448 23 L N 4.890 125.827 121.223 -0.476 0.000 2.272 23 L HA 0.537 4.878 4.340 0.001 0.000 0.289 23 L C -0.946 175.653 176.870 -0.452 0.000 1.032 23 L CA -0.199 54.057 54.840 -0.973 0.000 0.810 23 L CB 0.369 41.399 42.059 -1.715 0.000 1.205 23 L HN 0.441 nan 8.230 nan 0.000 0.422 24 N N 3.789 122.174 118.700 -0.525 0.000 2.362 24 N HA 0.402 5.142 4.740 0.001 0.000 0.298 24 N C -1.394 173.885 175.510 -0.385 0.000 1.048 24 N CA -0.311 52.460 53.050 -0.465 0.000 0.858 24 N CB 1.875 39.801 38.487 -0.935 0.000 1.218 24 N HN 0.612 nan 8.380 nan 0.000 0.488 25 c N 3.495 122.066 118.600 -0.047 0.000 2.322 25 c HA 0.452 5.023 4.570 0.001 0.000 0.324 25 c C -1.067 173.217 174.090 0.322 0.000 1.249 25 c CA -0.717 55.679 56.329 0.112 0.000 1.453 25 c CB -1.035 41.520 42.510 0.075 0.000 2.145 25 c HN 0.676 nan 8.230 nan 0.000 0.466 26 Y N 6.872 127.335 120.300 0.272 0.000 2.356 26 Y HA 0.585 5.136 4.550 0.000 0.000 0.334 26 Y C -0.184 175.881 175.900 0.276 0.000 0.958 26 Y CA -0.767 57.529 58.100 0.326 0.000 1.196 26 Y CB 1.190 39.898 38.460 0.415 0.000 1.137 26 Y HN 0.658 nan 8.280 nan 0.000 0.485 27 V N 3.563 123.455 119.914 -0.037 0.000 2.483 27 V HA 0.940 5.060 4.120 0.001 0.000 0.295 27 V C -0.384 175.683 176.094 -0.045 0.000 1.035 27 V CA -0.255 62.003 62.300 -0.070 0.000 0.896 27 V CB 0.828 32.597 31.823 -0.090 0.000 0.986 27 V HN 0.836 nan 8.190 nan 0.000 0.447 28 S N 1.617 117.343 115.700 0.044 0.000 2.625 28 S HA 0.835 5.305 4.470 0.001 0.000 0.271 28 S C 0.583 175.328 174.600 0.241 0.000 1.161 28 S CA 0.015 58.283 58.200 0.113 0.000 0.820 28 S CB 1.217 64.288 63.200 -0.215 0.000 1.137 28 S HN 2.622 nan 8.310 nan 0.000 0.470 29 G N 0.276 109.160 108.800 0.140 0.000 2.153 29 G HA2 -0.184 3.776 3.960 0.001 0.000 0.252 29 G HA3 -0.184 3.776 3.960 0.001 0.000 0.252 29 G C -0.230 174.765 174.900 0.158 0.000 0.994 29 G CA 0.655 45.825 45.100 0.116 0.000 0.698 29 G HN 1.693 nan 8.290 nan 0.000 0.521 30 F N -1.245 118.765 119.950 0.101 0.000 2.483 30 F HA 0.927 5.454 4.527 0.000 0.000 0.329 30 F C -0.018 175.979 175.800 0.328 0.000 1.064 30 F CA -2.041 56.005 58.000 0.077 0.000 0.986 30 F CB 1.304 40.177 39.000 -0.211 0.000 1.218 30 F HN 0.150 nan 8.300 nan 0.000 0.484 31 H N 0.562 119.887 119.070 0.425 0.000 3.123 31 H HA 0.362 4.918 4.556 0.001 0.000 0.346 31 H C -2.764 172.853 175.328 0.482 0.000 1.138 31 H CA -1.365 54.956 56.048 0.455 0.000 1.273 31 H CB 2.721 32.620 29.762 0.228 0.000 1.926 31 H HN 0.483 nan 8.280 nan 0.000 0.524 32 P HA 0.002 nan 4.420 nan 0.000 0.282 32 P C 0.421 177.902 177.300 0.302 0.000 1.286 32 P CA -0.019 63.255 63.100 0.291 0.000 0.777 32 P CB 0.736 32.513 31.700 0.129 0.000 1.184 33 S N -2.656 112.960 115.700 -0.139 0.000 2.470 33 S HA -0.004 4.466 4.470 0.001 0.000 0.225 33 S C 0.516 175.127 174.600 0.020 0.000 1.006 33 S CA 0.118 58.082 58.200 -0.393 0.000 0.934 33 S CB -0.752 61.714 63.200 -1.222 0.000 0.778 33 S HN 0.330 nan 8.310 nan 0.000 0.517 34 D N 1.871 122.263 120.400 -0.012 0.000 2.434 34 D HA 0.368 5.009 4.640 0.001 0.000 0.252 34 D C -0.451 175.869 176.300 0.033 0.000 1.185 34 D CA 0.617 54.605 54.000 -0.020 0.000 0.886 34 D CB 0.739 41.501 40.800 -0.065 0.000 1.148 34 D HN 0.400 nan 8.370 nan 0.000 0.483 35 I N 1.042 121.610 120.570 -0.004 0.000 2.918 35 I HA 0.198 4.368 4.170 0.001 0.000 0.301 35 I C -1.355 174.695 176.117 -0.112 0.000 1.312 35 I CA -0.733 60.528 61.300 -0.065 0.000 1.007 35 I CB 2.635 40.483 38.000 -0.254 0.000 1.281 35 I HN 0.124 nan 8.210 nan 0.000 0.440 36 E N 5.236 125.344 120.200 -0.153 0.000 2.199 36 E HA 0.654 5.005 4.350 0.001 0.000 0.265 36 E C -1.963 174.461 176.600 -0.293 0.000 0.882 36 E CA -0.622 55.669 56.400 -0.182 0.000 0.759 36 E CB 2.049 31.676 29.700 -0.122 0.000 1.148 36 E HN 0.377 nan 8.360 nan 0.000 0.412 37 V N 4.267 123.898 119.914 -0.470 0.000 2.577 37 V HA 0.391 4.511 4.120 0.001 0.000 0.303 37 V C -0.838 174.958 176.094 -0.496 0.000 1.042 37 V CA -0.973 60.940 62.300 -0.645 0.000 0.872 37 V CB 1.910 32.940 31.823 -1.322 0.000 0.998 37 V HN 0.697 nan 8.190 nan 0.000 0.423 38 D N 3.923 124.154 120.400 -0.282 0.000 2.350 38 D HA 0.608 5.248 4.640 0.001 0.000 0.245 38 D C -0.583 175.650 176.300 -0.111 0.000 1.036 38 D CA -0.311 53.596 54.000 -0.155 0.000 0.848 38 D CB 2.881 43.625 40.800 -0.094 0.000 1.307 38 D HN 0.318 nan 8.370 nan 0.000 0.469 39 L N 1.670 122.858 121.223 -0.059 0.000 2.307 39 L HA 0.477 4.817 4.340 0.001 0.000 0.282 39 L C -0.193 176.681 176.870 0.007 0.000 1.051 39 L CA -0.665 54.159 54.840 -0.028 0.000 0.804 39 L CB 0.917 42.953 42.059 -0.038 0.000 1.197 39 L HN 0.114 nan 8.230 nan 0.000 0.431 40 L N 3.515 124.761 121.223 0.038 0.000 2.365 40 L HA 0.549 4.889 4.340 0.001 0.000 0.273 40 L C -0.389 176.518 176.870 0.062 0.000 1.000 40 L CA -0.677 54.185 54.840 0.037 0.000 0.819 40 L CB 2.079 44.145 42.059 0.013 0.000 1.284 40 L HN 0.519 nan 8.230 nan 0.000 0.418 41 K N 3.416 123.812 120.400 -0.006 0.000 2.483 41 K HA 0.280 4.600 4.320 0.001 0.000 0.256 41 K C -0.471 176.032 176.600 -0.162 0.000 0.961 41 K CA -0.448 55.732 56.287 -0.179 0.000 0.873 41 K CB 0.620 33.095 32.500 -0.043 0.000 1.107 41 K HN 0.659 nan 8.250 nan 0.000 0.432 42 N N 3.234 121.811 118.700 -0.206 0.000 2.740 42 N HA -0.209 4.532 4.740 0.001 0.000 0.248 42 N C 0.504 175.977 175.510 -0.061 0.000 1.062 42 N CA 1.489 54.469 53.050 -0.116 0.000 0.704 42 N CB -1.250 37.175 38.487 -0.104 0.000 0.968 42 N HN 1.115 nan 8.380 nan 0.000 0.547 43 G N -1.616 107.155 108.800 -0.047 0.000 2.179 43 G HA2 -0.310 3.650 3.960 0.001 0.000 0.260 43 G HA3 -0.310 3.650 3.960 0.001 0.000 0.260 43 G C -0.236 174.652 174.900 -0.020 0.000 0.977 43 G CA 0.668 45.754 45.100 -0.025 0.000 0.641 43 G HN 0.443 nan 8.290 nan 0.000 0.533 44 E N 0.006 120.193 120.200 -0.022 0.000 2.207 44 E HA 0.462 4.812 4.350 0.001 0.000 0.270 44 E C 0.297 176.894 176.600 -0.005 0.000 0.927 44 E CA -1.003 55.389 56.400 -0.013 0.000 0.799 44 E CB 1.398 31.090 29.700 -0.013 0.000 1.172 44 E HN 0.385 nan 8.360 nan 0.000 0.404 45 R N 2.326 122.824 120.500 -0.004 0.000 2.489 45 R HA 0.192 4.533 4.340 0.001 0.000 0.287 45 R C -0.003 176.303 176.300 0.009 0.000 1.053 45 R CA -0.163 55.936 56.100 -0.002 0.000 1.036 45 R CB 0.234 30.529 30.300 -0.008 0.000 0.966 45 R HN 0.464 nan 8.270 nan 0.000 0.432 46 I N 4.106 124.686 120.570 0.017 0.000 2.441 46 I HA 0.059 4.229 4.170 0.001 0.000 0.287 46 I C 0.518 176.644 176.117 0.016 0.000 1.049 46 I CA 0.047 61.362 61.300 0.026 0.000 1.381 46 I CB 1.224 39.246 38.000 0.036 0.000 1.409 46 I HN 0.526 nan 8.210 nan 0.000 0.523 47 E N 5.675 125.884 120.200 0.015 0.000 2.318 47 E HA 0.234 4.585 4.350 0.001 0.000 0.265 47 E C -0.225 176.380 176.600 0.009 0.000 1.069 47 E CA -0.691 55.716 56.400 0.012 0.000 0.893 47 E CB 0.608 30.314 29.700 0.010 0.000 1.076 47 E HN 0.392 nan 8.360 nan 0.000 0.414 48 K N -0.853 119.551 120.400 0.008 0.000 3.160 48 K HA -0.163 4.158 4.320 0.001 0.000 0.280 48 K C -0.535 176.052 176.600 -0.021 0.000 1.154 48 K CA 0.007 56.292 56.287 -0.003 0.000 0.822 48 K CB -1.801 30.698 32.500 -0.002 0.000 1.239 48 K HN 0.231 nan 8.250 nan 0.000 0.489 49 V N 2.116 122.025 119.914 -0.009 0.000 2.599 49 V HA -0.051 4.070 4.120 0.001 0.000 0.300 49 V C 1.112 177.147 176.094 -0.099 0.000 1.034 49 V CA 0.616 62.896 62.300 -0.033 0.000 1.115 49 V CB 0.764 32.617 31.823 0.050 0.000 0.934 49 V HN 0.143 nan 8.190 nan 0.000 0.485 50 E N 3.820 123.810 120.200 -0.350 0.000 2.250 50 E HA 0.634 4.984 4.350 0.001 0.000 0.265 50 E C -0.967 175.222 176.600 -0.686 0.000 1.033 50 E CA -0.619 55.450 56.400 -0.551 0.000 0.888 50 E CB 1.932 31.184 29.700 -0.746 0.000 1.151 50 E HN 0.971 nan 8.360 nan 0.000 0.412 51 H N -2.629 116.092 119.070 -0.581 0.000 3.008 51 H HA 0.402 4.959 4.556 0.001 0.000 0.354 51 H C -0.758 174.472 175.328 -0.163 0.000 1.252 51 H CA -1.016 54.710 56.048 -0.535 0.000 1.117 51 H CB 0.886 29.982 29.762 -1.110 0.000 1.857 51 H HN 0.431 nan 8.280 nan 0.000 0.547 52 S N 0.512 116.262 115.700 0.084 0.000 2.624 52 S HA 0.172 4.642 4.470 0.001 0.000 0.263 52 S C -0.323 174.347 174.600 0.116 0.000 1.287 52 S CA -0.812 57.455 58.200 0.113 0.000 0.990 52 S CB 0.568 63.885 63.200 0.195 0.000 0.950 52 S HN 0.666 nan 8.310 nan 0.000 0.561 53 D N 0.856 121.297 120.400 0.068 0.000 2.302 53 D HA 0.205 4.845 4.640 0.001 0.000 0.248 53 D C 0.069 176.403 176.300 0.057 0.000 1.094 53 D CA -0.353 53.686 54.000 0.065 0.000 0.897 53 D CB 0.807 41.622 40.800 0.025 0.000 1.200 53 D HN 0.504 nan 8.370 nan 0.000 0.429 54 L N 2.103 123.362 121.223 0.060 0.000 2.601 54 L HA 0.028 4.369 4.340 0.001 0.000 0.277 54 L C 0.175 177.037 176.870 -0.014 0.000 1.219 54 L CA 1.092 55.951 54.840 0.032 0.000 0.915 54 L CB 0.179 42.249 42.059 0.019 0.000 1.160 54 L HN 0.249 nan 8.230 nan 0.000 0.494 55 S N 3.745 119.330 115.700 -0.191 0.000 2.720 55 S HA 0.887 5.358 4.470 0.001 0.000 0.287 55 S C -1.110 173.211 174.600 -0.465 0.000 1.168 55 S CA -0.477 57.483 58.200 -0.399 0.000 0.832 55 S CB 0.946 63.821 63.200 -0.542 0.000 1.166 55 S HN 0.543 nan 8.310 nan 0.000 0.493 56 F N -0.655 119.081 119.950 -0.356 0.000 2.662 56 F HA 0.841 5.368 4.527 0.001 0.000 0.312 56 F C -0.215 175.616 175.800 0.052 0.000 1.113 56 F CA -0.921 56.942 58.000 -0.228 0.000 0.951 56 F CB 0.819 39.607 39.000 -0.354 0.000 1.344 56 F HN 0.399 nan 8.300 nan 0.000 0.462 57 S N 0.333 116.223 115.700 0.317 0.000 2.694 57 S HA 0.343 4.813 4.470 0.001 0.000 0.278 57 S C 0.857 175.467 174.600 0.017 0.000 1.152 57 S CA -0.916 57.388 58.200 0.174 0.000 1.010 57 S CB 1.191 64.469 63.200 0.130 0.000 1.104 57 S HN 0.686 nan 8.310 nan 0.000 0.547 58 K N 0.948 121.290 120.400 -0.097 0.000 2.209 58 K HA -0.118 4.203 4.320 0.001 0.000 0.204 58 K C 0.851 177.194 176.600 -0.428 0.000 1.048 58 K CA 1.464 57.595 56.287 -0.260 0.000 0.940 58 K CB -0.267 32.128 32.500 -0.175 0.000 0.729 58 K HN 0.619 nan 8.250 nan 0.000 0.451 59 D N -1.416 118.846 120.400 -0.230 0.000 2.328 59 D HA -0.123 4.517 4.640 0.001 0.000 0.226 59 D C -0.093 176.191 176.300 -0.027 0.000 1.066 59 D CA -0.067 53.839 54.000 -0.156 0.000 0.861 59 D CB -0.404 40.380 40.800 -0.026 0.000 0.912 59 D HN 0.373 nan 8.370 nan 0.000 0.521 60 W N -0.066 121.203 121.300 -0.051 0.000 1.440 60 W HA -0.289 4.371 4.660 0.000 0.000 0.242 60 W C 0.457 176.765 176.519 -0.352 0.000 0.991 60 W CA 0.488 57.687 57.345 -0.242 0.000 0.407 60 W CB -2.369 26.914 29.460 -0.295 0.000 1.999 60 W HN 0.196 nan 8.180 nan 0.000 1.219 61 S N 1.016 116.715 115.700 -0.001 0.000 2.576 61 S HA 0.536 5.006 4.470 0.001 0.000 0.276 61 S C -0.159 174.263 174.600 -0.298 0.000 1.339 61 S CA -0.506 57.639 58.200 -0.090 0.000 1.039 61 S CB 0.685 63.904 63.200 0.032 0.000 0.902 61 S HN 0.073 nan 8.310 nan 0.000 0.516 62 F N 1.747 121.464 119.950 -0.389 0.000 2.370 62 F HA 0.544 5.072 4.527 0.000 0.000 0.324 62 F C 0.236 175.722 175.800 -0.523 0.000 1.116 62 F CA -0.644 57.005 58.000 -0.585 0.000 1.123 62 F CB 0.712 39.147 39.000 -0.943 0.000 1.238 62 F HN 0.746 nan 8.300 nan 0.000 0.536 63 Y N -0.236 120.085 120.300 0.035 0.000 2.504 63 Y HA 0.837 5.387 4.550 0.000 0.000 0.344 63 Y C -1.986 174.083 175.900 0.283 0.000 1.023 63 Y CA -1.863 56.322 58.100 0.143 0.000 1.020 63 Y CB 1.084 39.609 38.460 0.109 0.000 1.282 63 Y HN 0.475 nan 8.280 nan 0.000 0.454 64 L N 3.864 125.385 121.223 0.496 0.000 2.434 64 L HA 0.548 4.888 4.340 0.001 0.000 0.260 64 L C -1.638 175.539 176.870 0.512 0.000 0.983 64 L CA -1.088 54.016 54.840 0.441 0.000 0.820 64 L CB 2.643 44.938 42.059 0.393 0.000 1.361 64 L HN 0.742 nan 8.230 nan 0.000 0.410 65 L N 2.045 123.543 121.223 0.459 0.000 2.305 65 L HA 0.536 4.877 4.340 0.001 0.000 0.284 65 L C -1.301 175.756 176.870 0.312 0.000 1.013 65 L CA 0.046 55.169 54.840 0.473 0.000 0.819 65 L CB 0.946 43.249 42.059 0.406 0.000 1.227 65 L HN 0.260 nan 8.230 nan 0.000 0.417 66 Y N 5.338 125.795 120.300 0.261 0.000 2.342 66 Y HA 0.597 5.148 4.550 0.001 0.000 0.334 66 Y C -0.579 175.418 175.900 0.161 0.000 1.067 66 Y CA -0.087 58.099 58.100 0.143 0.000 1.128 66 Y CB 1.341 39.826 38.460 0.042 0.000 1.200 66 Y HN 0.582 nan 8.280 nan 0.000 0.464 67 Y N -0.804 119.565 120.300 0.114 0.000 2.592 67 Y HA 0.735 5.285 4.550 -0.000 0.000 0.334 67 Y C -1.040 174.913 175.900 0.089 0.000 1.136 67 Y CA -1.176 56.955 58.100 0.052 0.000 1.042 67 Y CB 1.822 40.300 38.460 0.029 0.000 1.325 67 Y HN 0.540 nan 8.280 nan 0.000 0.457 68 T N 1.138 115.824 114.554 0.219 0.000 2.942 68 T HA 0.291 4.641 4.350 0.001 0.000 0.327 68 T C -1.465 173.217 174.700 -0.030 0.000 1.360 68 T CA -0.705 61.459 62.100 0.106 0.000 1.055 68 T CB 1.535 70.381 68.868 -0.036 0.000 1.261 68 T HN 0.824 nan 8.240 nan 0.000 0.485 69 E N 1.961 122.008 120.200 -0.256 0.000 2.415 69 E HA 0.469 4.819 4.350 0.001 0.000 0.262 69 E C -0.698 175.804 176.600 -0.163 0.000 1.038 69 E CA 0.111 56.150 56.400 -0.601 0.000 0.921 69 E CB 0.480 29.843 29.700 -0.560 0.000 0.950 69 E HN 0.452 nan 8.360 nan 0.000 0.438 70 F N -1.607 118.067 119.950 -0.460 0.000 2.703 70 F HA 0.341 4.868 4.527 0.000 0.000 0.308 70 F C -1.350 174.275 175.800 -0.291 0.000 1.126 70 F CA -1.202 56.581 58.000 -0.362 0.000 0.959 70 F CB 1.081 39.751 39.000 -0.549 0.000 1.297 70 F HN 0.071 nan 8.300 nan 0.000 0.441 71 T N 4.738 119.024 114.554 -0.447 0.000 3.053 71 T HA 0.426 4.776 4.350 0.001 0.000 0.363 71 T C -2.748 171.701 174.700 -0.419 0.000 1.239 71 T CA -1.093 60.740 62.100 -0.446 0.000 1.071 71 T CB 0.832 69.588 68.868 -0.186 0.000 1.089 71 T HN 0.463 nan 8.240 nan 0.000 0.527 72 P HA 0.197 nan 4.420 nan 0.000 0.268 72 P C -0.035 177.275 177.300 0.018 0.000 1.208 72 P CA -0.008 62.960 63.100 -0.220 0.000 0.777 72 P CB 0.682 32.286 31.700 -0.160 0.000 0.875 73 T N -2.970 111.687 114.554 0.171 0.000 2.716 73 T HA 0.238 4.589 4.350 0.001 0.000 0.286 73 T C 1.021 175.813 174.700 0.153 0.000 1.052 73 T CA -0.630 61.544 62.100 0.122 0.000 1.024 73 T CB 1.469 70.392 68.868 0.092 0.000 1.349 73 T HN 0.410 nan 8.240 nan 0.000 0.525 74 E N 0.361 120.620 120.200 0.098 0.000 2.077 74 E HA -0.113 4.238 4.350 0.001 0.000 0.193 74 E C 1.629 178.281 176.600 0.087 0.000 0.989 74 E CA 1.214 57.664 56.400 0.083 0.000 0.800 74 E CB 0.001 29.731 29.700 0.050 0.000 0.746 74 E HN 0.613 nan 8.360 nan 0.000 0.452 75 K N -0.041 120.405 120.400 0.077 0.000 2.313 75 K HA 0.063 4.383 4.320 0.001 0.000 0.197 75 K C -0.129 176.500 176.600 0.049 0.000 1.061 75 K CA -0.045 56.274 56.287 0.053 0.000 0.980 75 K CB 0.442 32.961 32.500 0.031 0.000 0.888 75 K HN 0.045 nan 8.250 nan 0.000 0.502 76 D N 3.381 123.819 120.400 0.064 0.000 2.434 76 D HA -0.015 4.625 4.640 0.001 0.000 0.252 76 D C -0.350 175.932 176.300 -0.029 0.000 1.185 76 D CA 0.797 54.781 54.000 -0.026 0.000 0.886 76 D CB 0.600 41.410 40.800 0.017 0.000 1.148 76 D HN 0.134 nan 8.370 nan 0.000 0.483 77 E N 1.942 122.051 120.200 -0.151 0.000 2.216 77 E HA 0.335 4.685 4.350 0.001 0.000 0.279 77 E C -0.670 175.780 176.600 -0.251 0.000 0.997 77 E CA -0.599 55.776 56.400 -0.042 0.000 0.817 77 E CB 1.203 30.903 29.700 0.001 0.000 1.096 77 E HN 0.341 nan 8.360 nan 0.000 0.393 78 Y N 0.532 120.993 120.300 0.267 0.000 2.524 78 Y HA 0.680 5.231 4.550 0.001 0.000 0.344 78 Y C 0.097 176.102 175.900 0.175 0.000 1.012 78 Y CA -0.697 57.507 58.100 0.173 0.000 1.068 78 Y CB 2.258 40.771 38.460 0.089 0.000 1.249 78 Y HN 0.629 nan 8.280 nan 0.000 0.468 79 A N 0.460 123.421 122.820 0.235 0.000 2.602 79 A HA 0.697 5.018 4.320 0.001 0.000 0.290 79 A C -1.891 175.743 177.584 0.082 0.000 1.114 79 A CA -0.743 51.387 52.037 0.155 0.000 0.683 79 A CB 1.177 20.235 19.000 0.097 0.000 1.281 79 A HN 0.837 nan 8.150 nan 0.000 0.416 80 c N 0.682 119.317 118.600 0.058 0.000 2.396 80 c HA 0.839 5.409 4.570 0.001 0.000 0.321 80 c C -0.156 173.922 174.090 -0.021 0.000 1.233 80 c CA -0.463 55.867 56.329 0.002 0.000 1.440 80 c CB 0.457 42.973 42.510 0.011 0.000 2.110 80 c HN 0.915 nan 8.230 nan 0.000 0.473 81 R N 4.790 125.253 120.500 -0.062 0.000 2.343 81 R HA 0.779 5.120 4.340 0.001 0.000 0.320 81 R C -1.635 174.595 176.300 -0.118 0.000 0.956 81 R CA -0.314 55.745 56.100 -0.069 0.000 0.836 81 R CB 1.340 31.606 30.300 -0.057 0.000 1.151 81 R HN 0.664 nan 8.270 nan 0.000 0.450 82 V N 4.186 124.037 119.914 -0.105 0.000 2.604 82 V HA 0.414 4.535 4.120 0.001 0.000 0.305 82 V C -0.694 175.342 176.094 -0.098 0.000 1.043 82 V CA -0.962 61.254 62.300 -0.141 0.000 0.888 82 V CB 1.894 33.626 31.823 -0.152 0.000 0.995 82 V HN 0.736 nan 8.190 nan 0.000 0.429 83 N N 2.293 120.932 118.700 -0.102 0.000 2.258 83 N HA 0.520 5.260 4.740 0.001 0.000 0.299 83 N C -1.320 174.187 175.510 -0.005 0.000 1.047 83 N CA -0.416 52.604 53.050 -0.050 0.000 0.814 83 N CB 1.574 40.026 38.487 -0.058 0.000 1.413 83 N HN 0.911 nan 8.380 nan 0.000 0.478 84 H N 1.828 120.840 119.070 -0.097 0.000 3.037 84 H HA 0.207 4.763 4.556 0.000 0.000 0.355 84 H C -0.028 175.281 175.328 -0.033 0.000 1.263 84 H CA -0.516 55.483 56.048 -0.082 0.000 1.129 84 H CB 1.926 31.628 29.762 -0.101 0.000 1.861 84 H HN 0.269 nan 8.280 nan 0.000 0.546 85 V N 2.800 122.433 119.914 -0.468 0.000 2.720 85 V HA -0.196 3.924 4.120 0.001 0.000 0.256 85 V C 2.058 178.118 176.094 -0.056 0.000 1.082 85 V CA 2.867 65.025 62.300 -0.235 0.000 1.101 85 V CB -0.589 31.075 31.823 -0.265 0.000 0.693 85 V HN 0.901 nan 8.190 nan 0.000 0.479 86 T N -2.027 112.583 114.554 0.093 0.000 3.118 86 T HA 0.159 4.509 4.350 0.001 0.000 0.260 86 T C 0.528 175.292 174.700 0.106 0.000 1.139 86 T CA 0.225 62.420 62.100 0.159 0.000 1.085 86 T CB -0.391 68.643 68.868 0.276 0.000 0.934 86 T HN 0.370 nan 8.240 nan 0.000 0.518 87 L N 2.191 123.466 121.223 0.087 0.000 2.296 87 L HA 0.423 4.763 4.340 0.001 0.000 0.286 87 L C 1.324 178.208 176.870 0.023 0.000 1.023 87 L CA -0.774 54.096 54.840 0.050 0.000 0.812 87 L CB 1.820 43.906 42.059 0.044 0.000 1.223 87 L HN 0.122 nan 8.230 nan 0.000 0.421 88 S N 1.053 116.763 115.700 0.017 0.000 2.522 88 S HA 0.075 4.545 4.470 0.001 0.000 0.227 88 S C 0.477 175.078 174.600 0.001 0.000 0.986 88 S CA 0.112 58.316 58.200 0.007 0.000 0.929 88 S CB 0.046 63.251 63.200 0.008 0.000 0.769 88 S HN 0.728 nan 8.310 nan 0.000 0.529 89 Q N 0.445 120.246 119.800 0.002 0.000 2.418 89 Q HA 0.478 4.819 4.340 0.001 0.000 0.282 89 Q C -3.152 172.844 176.000 -0.006 0.000 1.044 89 Q CA -2.306 53.495 55.803 -0.004 0.000 0.813 89 Q CB 2.000 30.737 28.738 -0.002 0.000 1.428 89 Q HN 0.031 nan 8.270 nan 0.000 0.402 90 P HA -0.040 nan 4.420 nan 0.000 0.265 90 P C -1.271 176.019 177.300 -0.017 0.000 1.193 90 P CA 0.160 63.247 63.100 -0.022 0.000 0.765 90 P CB 0.437 32.120 31.700 -0.029 0.000 0.823 91 K N 3.661 124.048 120.400 -0.021 0.000 2.213 91 K HA 0.442 4.762 4.320 0.001 0.000 0.270 91 K C -0.777 175.814 176.600 -0.015 0.000 1.002 91 K CA -0.537 55.742 56.287 -0.013 0.000 0.868 91 K CB 0.364 32.856 32.500 -0.012 0.000 1.093 91 K HN 0.396 nan 8.250 nan 0.000 0.454 92 I N 4.520 125.089 120.570 -0.001 0.000 2.378 92 I HA 0.245 4.415 4.170 0.001 0.000 0.291 92 I C -0.865 175.268 176.117 0.027 0.000 0.992 92 I CA -1.054 60.251 61.300 0.008 0.000 1.154 92 I CB 1.986 39.991 38.000 0.009 0.000 1.315 92 I HN 0.244 nan 8.210 nan 0.000 0.448 93 V N 6.467 126.407 119.914 0.044 0.000 2.444 93 V HA 0.335 4.455 4.120 0.001 0.000 0.294 93 V C -0.027 176.132 176.094 0.108 0.000 1.022 93 V CA -1.011 61.331 62.300 0.071 0.000 0.850 93 V CB 1.473 33.345 31.823 0.082 0.000 0.992 93 V HN 0.618 nan 8.190 nan 0.000 0.426 94 K N 3.083 123.550 120.400 0.111 0.000 2.270 94 K HA 0.189 4.509 4.320 0.001 0.000 0.276 94 K C -0.507 176.228 176.600 0.225 0.000 1.023 94 K CA -0.422 55.956 56.287 0.152 0.000 0.955 94 K CB 1.117 33.678 32.500 0.103 0.000 0.975 94 K HN 0.687 nan 8.250 nan 0.000 0.471 95 W N 4.240 125.605 121.300 0.108 0.000 2.368 95 W HA 0.017 4.678 4.660 0.001 0.000 0.316 95 W C -0.456 176.144 176.519 0.135 0.000 1.375 95 W CA 0.061 57.484 57.345 0.131 0.000 1.261 95 W CB 0.334 29.893 29.460 0.164 0.000 1.298 95 W HN 0.422 nan 8.180 nan 0.000 0.539 96 D N 5.843 125.974 120.400 -0.448 0.000 2.492 96 D HA 0.150 4.790 4.640 0.001 0.000 0.248 96 D C 1.299 177.125 176.300 -0.791 0.000 1.101 96 D CA -0.557 53.124 54.000 -0.531 0.000 0.840 96 D CB 1.265 41.948 40.800 -0.194 0.000 1.209 96 D HN 0.676 nan 8.370 nan 0.000 0.524 97 R N 2.205 122.130 120.500 -0.957 0.000 2.237 97 R HA -0.022 4.318 4.340 0.001 0.000 0.219 97 R C -0.209 175.990 176.300 -0.169 0.000 1.080 97 R CA 0.779 56.518 56.100 -0.601 0.000 0.995 97 R CB 0.116 30.120 30.300 -0.493 0.000 0.875 97 R HN 0.141 nan 8.270 nan 0.000 0.462 98 D N 0.208 120.512 120.400 -0.160 0.000 2.325 98 D HA 0.189 4.829 4.640 0.001 0.000 0.225 98 D C 0.398 176.681 176.300 -0.028 0.000 1.096 98 D CA 0.510 54.473 54.000 -0.062 0.000 0.844 98 D CB 0.319 41.082 40.800 -0.062 0.000 0.925 98 D HN 0.293 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.589 119.600 -0.019 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.315 55.300 0.025 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