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 1i1y_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 0.016 0.000 1.140 0 M CA 0.000 55.302 55.300 0.004 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 I N 1.981 122.547 120.570 -0.006 0.000 2.710 1 I HA -0.014 3.407 4.170 -1.249 0.000 0.286 1 I C -0.228 175.936 176.117 0.079 0.000 1.181 1 I CA 0.826 62.123 61.300 -0.005 0.000 1.430 1 I CB 0.430 38.366 38.000 -0.107 0.000 1.367 1 I HN 0.523 nan 8.210 nan 0.000 0.577 2 Q N 6.852 126.715 119.800 0.106 0.000 2.275 2 Q HA 0.481 4.072 4.340 -1.249 0.000 0.266 2 Q C -1.230 174.886 176.000 0.194 0.000 1.002 2 Q CA -0.742 55.174 55.803 0.187 0.000 0.761 2 Q CB 2.225 31.050 28.738 0.145 0.000 1.255 2 Q HN 0.538 nan 8.270 nan 0.000 0.446 3 R N 1.028 121.690 120.500 0.271 0.000 2.534 3 R HA 0.403 3.994 4.340 -1.249 0.000 0.301 3 R C -0.457 175.955 176.300 0.187 0.000 0.961 3 R CA -0.623 55.599 56.100 0.203 0.000 0.871 3 R CB 2.157 32.570 30.300 0.189 0.000 1.170 3 R HN 0.398 nan 8.270 nan 0.000 0.446 4 T N 3.414 118.033 114.554 0.110 0.000 2.856 4 T HA 0.305 3.905 4.350 -1.249 0.000 0.292 4 T C -2.089 172.611 174.700 -0.000 0.000 0.980 4 T CA -1.930 60.183 62.100 0.023 0.000 1.091 4 T CB 0.735 69.631 68.868 0.048 0.000 0.936 4 T HN 0.303 nan 8.240 nan 0.000 0.503 5 P HA 0.174 nan 4.420 nan 0.000 0.267 5 P C -0.725 176.565 177.300 -0.017 0.000 1.205 5 P CA -0.104 62.955 63.100 -0.069 0.000 0.765 5 P CB 0.428 31.933 31.700 -0.325 0.000 0.828 6 K N 3.234 123.657 120.400 0.038 0.000 2.172 6 K HA 0.514 4.085 4.320 -1.249 0.000 0.276 6 K C 0.064 176.687 176.600 0.037 0.000 1.013 6 K CA -0.562 55.751 56.287 0.043 0.000 0.913 6 K CB 0.822 33.361 32.500 0.066 0.000 1.055 6 K HN 0.448 nan 8.250 nan 0.000 0.461 7 I N 2.532 123.136 120.570 0.056 0.000 2.436 7 I HA 0.212 3.633 4.170 -1.249 0.000 0.289 7 I C -0.556 175.650 176.117 0.148 0.000 1.010 7 I CA -0.697 60.651 61.300 0.080 0.000 1.098 7 I CB 1.859 39.884 38.000 0.042 0.000 1.266 7 I HN 0.396 nan 8.210 nan 0.000 0.434 8 Q N 5.348 125.296 119.800 0.246 0.000 2.321 8 Q HA 0.582 4.172 4.340 -1.249 0.000 0.270 8 Q C -1.388 174.890 176.000 0.463 0.000 1.032 8 Q CA -0.799 55.199 55.803 0.324 0.000 0.784 8 Q CB 3.533 32.454 28.738 0.304 0.000 1.264 8 Q HN 0.429 nan 8.270 nan 0.000 0.448 9 V N 3.849 124.017 119.914 0.423 0.000 2.384 9 V HA 0.604 3.975 4.120 -1.249 0.000 0.287 9 V C -0.954 175.464 176.094 0.541 0.000 1.020 9 V CA -0.685 61.828 62.300 0.356 0.000 0.850 9 V CB 0.008 31.996 31.823 0.276 0.000 0.987 9 V HN 0.729 nan 8.190 nan 0.000 0.436 10 Y N 1.642 122.043 120.300 0.168 0.000 2.713 10 Y HA 0.789 4.582 4.550 -1.262 0.000 0.335 10 Y C -0.292 175.633 175.900 0.042 0.000 1.222 10 Y CA -1.395 56.861 58.100 0.260 0.000 1.061 10 Y CB 0.980 39.566 38.460 0.211 0.000 1.314 10 Y HN 0.537 nan 8.280 nan 0.000 0.453 11 S N 0.649 116.522 115.700 0.289 0.000 2.565 11 S HA 0.444 4.164 4.470 -1.249 0.000 0.290 11 S C 0.787 175.507 174.600 0.200 0.000 1.150 11 S CA -0.534 57.751 58.200 0.142 0.000 1.058 11 S CB 2.201 65.609 63.200 0.346 0.000 1.032 11 S HN 1.026 nan 8.310 nan 0.000 0.510 12 R N 0.976 121.541 120.500 0.109 0.000 2.083 12 R HA -0.088 3.503 4.340 -1.249 0.000 0.237 12 R C 0.229 176.444 176.300 -0.142 0.000 1.137 12 R CA 1.360 57.444 56.100 -0.026 0.000 0.951 12 R CB -0.214 30.031 30.300 -0.092 0.000 0.851 12 R HN 0.799 nan 8.270 nan 0.000 0.434 13 H N -0.473 118.696 119.070 0.164 0.000 2.616 13 H HA 0.323 4.132 4.556 -1.245 0.000 0.353 13 H C -2.303 173.128 175.328 0.172 0.000 1.170 13 H CA -2.583 53.548 56.048 0.138 0.000 1.212 13 H CB 1.330 31.156 29.762 0.107 0.000 1.653 13 H HN 0.059 nan 8.280 nan 0.000 0.537 14 P HA -0.013 nan 4.420 nan 0.000 0.262 14 P C -0.626 176.810 177.300 0.228 0.000 1.182 14 P CA 0.052 63.282 63.100 0.217 0.000 0.761 14 P CB 0.276 32.066 31.700 0.149 0.000 0.795 15 A N 3.877 126.860 122.820 0.271 0.000 2.491 15 A HA 0.152 3.722 4.320 -1.249 0.000 0.261 15 A C 0.146 177.816 177.584 0.143 0.000 1.101 15 A CA 0.181 52.381 52.037 0.272 0.000 0.772 15 A CB -0.323 18.950 19.000 0.454 0.000 1.043 15 A HN 0.540 nan 8.150 nan 0.000 0.501 16 E N 2.702 122.949 120.200 0.078 0.000 2.244 16 E HA 0.159 3.760 4.350 -1.249 0.000 0.260 16 E C -1.015 175.588 176.600 0.005 0.000 0.884 16 E CA -1.021 55.401 56.400 0.037 0.000 0.777 16 E CB 1.145 30.856 29.700 0.018 0.000 1.197 16 E HN 0.710 nan 8.360 nan 0.000 0.416 17 N N 1.323 120.034 118.700 0.018 0.000 2.292 17 N HA -0.013 3.977 4.740 -1.249 0.000 0.258 17 N C 1.104 176.601 175.510 -0.021 0.000 1.261 17 N CA 1.537 54.590 53.050 0.005 0.000 0.845 17 N CB 0.803 39.304 38.487 0.023 0.000 1.064 17 N HN 0.933 nan 8.380 nan 0.000 0.471 18 G N 1.131 109.905 108.800 -0.043 0.000 2.179 18 G HA2 -0.298 2.912 3.960 -1.249 0.000 0.260 18 G HA3 -0.298 2.912 3.960 -1.249 0.000 0.260 18 G C -0.093 174.766 174.900 -0.069 0.000 0.977 18 G CA 0.196 45.267 45.100 -0.048 0.000 0.641 18 G HN 0.559 nan 8.290 nan 0.000 0.533 19 K N 1.255 121.601 120.400 -0.090 0.000 2.244 19 K HA 0.551 4.122 4.320 -1.249 0.000 0.260 19 K C 0.722 177.233 176.600 -0.149 0.000 0.951 19 K CA 0.071 56.300 56.287 -0.098 0.000 0.826 19 K CB 1.760 34.216 32.500 -0.073 0.000 1.108 19 K HN 0.438 nan 8.250 nan 0.000 0.433 20 S N 2.533 118.155 115.700 -0.131 0.000 2.563 20 S HA 0.093 3.814 4.470 -1.249 0.000 0.284 20 S C 0.163 174.693 174.600 -0.118 0.000 1.331 20 S CA -0.123 57.990 58.200 -0.146 0.000 1.047 20 S CB 0.595 63.733 63.200 -0.104 0.000 0.859 20 S HN 0.769 nan 8.310 nan 0.000 0.514 21 N N 0.054 118.696 118.700 -0.096 0.000 3.517 21 N HA 0.508 4.498 4.740 -1.249 0.000 0.329 21 N C -2.207 173.433 175.510 0.217 0.000 1.569 21 N CA -0.625 52.506 53.050 0.134 0.000 0.852 21 N CB 0.700 39.222 38.487 0.058 0.000 1.955 21 N HN 0.606 nan 8.380 nan 0.000 0.555 22 F N 0.875 120.990 119.950 0.275 0.000 2.574 22 F HA 0.493 4.274 4.527 -1.243 0.000 0.313 22 F C -0.440 175.303 175.800 -0.094 0.000 1.130 22 F CA -0.650 57.426 58.000 0.127 0.000 0.936 22 F CB 1.648 40.668 39.000 0.033 0.000 1.219 22 F HN 0.258 nan 8.300 nan 0.000 0.445 23 L N 4.955 125.972 121.223 -0.343 0.000 2.272 23 L HA 0.580 4.170 4.340 -1.249 0.000 0.289 23 L C -0.936 175.688 176.870 -0.410 0.000 1.032 23 L CA -0.067 54.263 54.840 -0.849 0.000 0.810 23 L CB 0.409 41.469 42.059 -1.665 0.000 1.205 23 L HN 0.451 nan 8.230 nan 0.000 0.422 24 N N 3.496 121.915 118.700 -0.469 0.000 2.370 24 N HA 0.440 4.431 4.740 -1.249 0.000 0.303 24 N C -1.473 173.840 175.510 -0.327 0.000 1.103 24 N CA -0.363 52.448 53.050 -0.397 0.000 0.848 24 N CB 1.925 39.904 38.487 -0.847 0.000 1.235 24 N HN 0.617 nan 8.380 nan 0.000 0.496 25 c N 2.985 121.553 118.600 -0.052 0.000 2.344 25 c HA 0.387 4.207 4.570 -1.249 0.000 0.326 25 c C -0.974 173.294 174.090 0.297 0.000 1.201 25 c CA -0.736 55.653 56.329 0.100 0.000 1.410 25 c CB -1.320 41.235 42.510 0.075 0.000 2.070 25 c HN 0.645 nan 8.230 nan 0.000 0.445 26 Y N 6.489 126.943 120.300 0.257 0.000 2.367 26 Y HA 0.556 4.296 4.550 -1.351 0.000 0.342 26 Y C 0.024 176.087 175.900 0.271 0.000 0.979 26 Y CA -0.460 57.831 58.100 0.319 0.000 1.161 26 Y CB 1.084 39.790 38.460 0.411 0.000 1.155 26 Y HN 0.626 nan 8.280 nan 0.000 0.503 27 V N 3.707 123.588 119.914 -0.055 0.000 2.459 27 V HA 0.925 4.296 4.120 -1.249 0.000 0.295 27 V C -0.495 175.569 176.094 -0.050 0.000 1.029 27 V CA -0.313 61.943 62.300 -0.074 0.000 0.874 27 V CB 0.850 32.603 31.823 -0.117 0.000 0.985 27 V HN 0.818 nan 8.190 nan 0.000 0.438 28 S N 1.868 117.589 115.700 0.035 0.000 2.638 28 S HA 0.847 4.568 4.470 -1.249 0.000 0.274 28 S C 0.569 175.325 174.600 0.260 0.000 1.157 28 S CA -0.014 58.265 58.200 0.132 0.000 0.826 28 S CB 1.262 64.372 63.200 -0.149 0.000 1.139 28 S HN 2.647 nan 8.310 nan 0.000 0.474 29 G N 0.397 109.310 108.800 0.188 0.000 2.160 29 G HA2 -0.171 3.039 3.960 -1.249 0.000 0.251 29 G HA3 -0.171 3.039 3.960 -1.249 0.000 0.251 29 G C -0.269 174.757 174.900 0.209 0.000 1.008 29 G CA 0.631 45.821 45.100 0.150 0.000 0.724 29 G HN 1.665 nan 8.290 nan 0.000 0.514 30 F N -1.206 118.809 119.950 0.109 0.000 2.541 30 F HA 0.935 4.720 4.527 -1.238 0.000 0.331 30 F C 0.033 176.031 175.800 0.329 0.000 1.057 30 F CA -1.977 56.069 58.000 0.076 0.000 0.975 30 F CB 1.532 40.417 39.000 -0.192 0.000 1.246 30 F HN 0.198 nan 8.300 nan 0.000 0.484 31 H N 0.695 120.040 119.070 0.458 0.000 3.140 31 H HA 0.302 4.106 4.556 -1.253 0.000 0.336 31 H C -3.027 172.584 175.328 0.472 0.000 1.142 31 H CA -1.327 54.998 56.048 0.462 0.000 1.308 31 H CB 3.062 32.967 29.762 0.238 0.000 1.970 31 H HN 0.489 nan 8.280 nan 0.000 0.521 32 P HA 0.024 nan 4.420 nan 0.000 0.293 32 P C 0.674 178.050 177.300 0.127 0.000 1.298 32 P CA 0.024 63.205 63.100 0.134 0.000 0.757 32 P CB 0.820 32.573 31.700 0.089 0.000 1.262 33 S N -2.673 112.857 115.700 -0.283 0.000 2.470 33 S HA -0.001 3.720 4.470 -1.249 0.000 0.225 33 S C 0.458 175.024 174.600 -0.056 0.000 1.006 33 S CA 0.076 57.999 58.200 -0.462 0.000 0.934 33 S CB -0.956 61.460 63.200 -1.307 0.000 0.778 33 S HN 0.264 nan 8.310 nan 0.000 0.517 34 D N 1.760 122.120 120.400 -0.068 0.000 2.487 34 D HA 0.411 4.302 4.640 -1.249 0.000 0.243 34 D C -0.439 175.867 176.300 0.010 0.000 1.154 34 D CA 0.699 54.667 54.000 -0.053 0.000 0.876 34 D CB 0.561 41.309 40.800 -0.088 0.000 1.161 34 D HN 0.494 nan 8.370 nan 0.000 0.478 35 I N 0.730 121.290 120.570 -0.015 0.000 2.842 35 I HA 0.180 3.600 4.170 -1.249 0.000 0.297 35 I C -1.553 174.492 176.117 -0.120 0.000 1.380 35 I CA -0.713 60.552 61.300 -0.059 0.000 1.018 35 I CB 2.074 39.936 38.000 -0.229 0.000 1.311 35 I HN 0.234 nan 8.210 nan 0.000 0.439 36 E N 6.830 126.938 120.200 -0.153 0.000 2.191 36 E HA 0.647 4.247 4.350 -1.249 0.000 0.263 36 E C -2.124 174.307 176.600 -0.281 0.000 0.881 36 E CA -0.581 55.711 56.400 -0.179 0.000 0.757 36 E CB 1.989 31.619 29.700 -0.117 0.000 1.147 36 E HN 0.397 nan 8.360 nan 0.000 0.414 37 V N 4.506 124.146 119.914 -0.456 0.000 2.531 37 V HA 0.403 3.774 4.120 -1.249 0.000 0.301 37 V C -0.730 175.063 176.094 -0.502 0.000 1.034 37 V CA -0.831 61.094 62.300 -0.626 0.000 0.865 37 V CB 1.834 32.931 31.823 -1.210 0.000 0.995 37 V HN 0.788 nan 8.190 nan 0.000 0.424 38 D N 3.601 123.829 120.400 -0.286 0.000 2.575 38 D HA 0.609 4.500 4.640 -1.249 0.000 0.236 38 D C -0.823 175.411 176.300 -0.109 0.000 1.075 38 D CA -0.344 53.557 54.000 -0.165 0.000 0.860 38 D CB 2.926 43.666 40.800 -0.101 0.000 1.475 38 D HN 0.300 nan 8.370 nan 0.000 0.474 39 L N 1.739 122.925 121.223 -0.061 0.000 2.309 39 L HA 0.504 4.094 4.340 -1.249 0.000 0.282 39 L C -0.363 176.511 176.870 0.005 0.000 1.036 39 L CA -0.689 54.133 54.840 -0.030 0.000 0.806 39 L CB 1.164 43.197 42.059 -0.044 0.000 1.220 39 L HN 0.111 nan 8.230 nan 0.000 0.429 40 L N 3.508 124.752 121.223 0.034 0.000 2.346 40 L HA 0.560 4.150 4.340 -1.249 0.000 0.274 40 L C -0.334 176.558 176.870 0.036 0.000 1.007 40 L CA -0.664 54.192 54.840 0.028 0.000 0.818 40 L CB 2.036 44.098 42.059 0.005 0.000 1.284 40 L HN 0.499 nan 8.230 nan 0.000 0.424 41 K N 3.030 123.405 120.400 -0.041 0.000 2.425 41 K HA 0.272 3.842 4.320 -1.249 0.000 0.259 41 K C -0.477 175.996 176.600 -0.211 0.000 0.978 41 K CA -0.486 55.648 56.287 -0.255 0.000 0.883 41 K CB 0.640 33.074 32.500 -0.111 0.000 1.110 41 K HN 0.659 nan 8.250 nan 0.000 0.436 42 N N 3.437 121.982 118.700 -0.258 0.000 2.714 42 N HA -0.235 3.756 4.740 -1.249 0.000 0.252 42 N C 0.588 176.054 175.510 -0.073 0.000 1.014 42 N CA 1.495 54.464 53.050 -0.134 0.000 0.735 42 N CB -1.165 37.255 38.487 -0.111 0.000 0.924 42 N HN 1.124 nan 8.380 nan 0.000 0.540 43 G N -0.650 108.117 108.800 -0.055 0.000 2.253 43 G HA2 -0.363 2.848 3.960 -1.249 0.000 0.251 43 G HA3 -0.363 2.848 3.960 -1.249 0.000 0.251 43 G C -0.132 174.753 174.900 -0.026 0.000 0.998 43 G CA 0.828 45.910 45.100 -0.030 0.000 0.621 43 G HN 0.777 nan 8.290 nan 0.000 0.524 44 E N 0.513 120.695 120.200 -0.030 0.000 2.204 44 E HA 0.609 4.209 4.350 -1.249 0.000 0.276 44 E C 0.452 177.045 176.600 -0.011 0.000 0.974 44 E CA -1.091 55.298 56.400 -0.018 0.000 0.815 44 E CB 0.698 30.388 29.700 -0.016 0.000 1.119 44 E HN 0.308 nan 8.360 nan 0.000 0.393 45 R N 4.515 125.010 120.500 -0.009 0.000 2.421 45 R HA 0.126 3.717 4.340 -1.249 0.000 0.305 45 R C -0.227 176.076 176.300 0.004 0.000 1.039 45 R CA -0.173 55.923 56.100 -0.006 0.000 1.003 45 R CB 0.168 30.460 30.300 -0.012 0.000 0.959 45 R HN 0.577 nan 8.270 nan 0.000 0.427 46 I N 4.252 124.830 120.570 0.013 0.000 2.588 46 I HA -0.058 3.362 4.170 -1.249 0.000 0.283 46 I C 1.134 177.257 176.117 0.011 0.000 1.119 46 I CA 0.016 61.329 61.300 0.022 0.000 1.419 46 I CB 1.201 39.222 38.000 0.035 0.000 1.394 46 I HN 0.678 nan 8.210 nan 0.000 0.562 47 E N 3.605 123.811 120.200 0.012 0.000 2.042 47 E HA -0.046 3.555 4.350 -1.249 0.000 0.189 47 E C 0.895 177.499 176.600 0.006 0.000 0.974 47 E CA 1.040 57.445 56.400 0.008 0.000 0.806 47 E CB 0.129 29.833 29.700 0.007 0.000 0.769 47 E HN 0.277 nan 8.360 nan 0.000 0.451 48 K N 1.573 121.974 120.400 0.002 0.000 2.142 48 K HA 0.143 3.713 4.320 -1.249 0.000 0.250 48 K C -1.318 175.270 176.600 -0.020 0.000 1.148 48 K CA 0.004 56.288 56.287 -0.006 0.000 1.040 48 K CB -0.248 32.249 32.500 -0.004 0.000 1.569 48 K HN -0.112 nan 8.250 nan 0.000 0.361 49 V N 4.208 124.110 119.914 -0.020 0.000 2.448 49 V HA 0.306 3.677 4.120 -1.249 0.000 0.295 49 V C -0.011 176.019 176.094 -0.107 0.000 1.025 49 V CA -0.799 61.477 62.300 -0.040 0.000 0.859 49 V CB 1.702 33.548 31.823 0.037 0.000 0.988 49 V HN 0.620 nan 8.190 nan 0.000 0.431 50 E N 2.909 122.890 120.200 -0.365 0.000 2.259 50 E HA 0.734 4.334 4.350 -1.249 0.000 0.257 50 E C -1.250 174.928 176.600 -0.703 0.000 0.998 50 E CA -0.777 55.289 56.400 -0.557 0.000 0.866 50 E CB 2.227 31.526 29.700 -0.667 0.000 1.220 50 E HN 0.972 nan 8.360 nan 0.000 0.415 51 H N -2.717 116.000 119.070 -0.588 0.000 3.037 51 H HA 0.364 4.166 4.556 -1.257 0.000 0.355 51 H C -0.767 174.458 175.328 -0.170 0.000 1.263 51 H CA -1.002 54.710 56.048 -0.560 0.000 1.129 51 H CB 0.718 29.798 29.762 -1.136 0.000 1.861 51 H HN 0.440 nan 8.280 nan 0.000 0.546 52 S N 0.643 116.416 115.700 0.122 0.000 2.606 52 S HA 0.124 3.844 4.470 -1.249 0.000 0.257 52 S C -0.282 174.412 174.600 0.158 0.000 1.327 52 S CA -0.635 57.654 58.200 0.148 0.000 0.984 52 S CB 0.387 63.707 63.200 0.200 0.000 0.941 52 S HN 0.675 nan 8.310 nan 0.000 0.576 53 D N 0.746 121.204 120.400 0.097 0.000 2.304 53 D HA 0.247 4.137 4.640 -1.249 0.000 0.250 53 D C 0.044 176.381 176.300 0.061 0.000 1.107 53 D CA -0.418 53.631 54.000 0.081 0.000 0.885 53 D CB 0.779 41.603 40.800 0.040 0.000 1.192 53 D HN 0.471 nan 8.370 nan 0.000 0.436 54 L N 2.028 123.288 121.223 0.062 0.000 2.578 54 L HA 0.074 3.665 4.340 -1.249 0.000 0.279 54 L C 0.216 177.088 176.870 0.005 0.000 1.227 54 L CA 1.125 55.983 54.840 0.031 0.000 0.900 54 L CB 0.224 42.299 42.059 0.027 0.000 1.144 54 L HN 0.308 nan 8.230 nan 0.000 0.496 55 S N 3.474 119.093 115.700 -0.136 0.000 2.776 55 S HA 0.890 4.610 4.470 -1.249 0.000 0.292 55 S C -1.334 173.050 174.600 -0.360 0.000 1.187 55 S CA -0.337 57.672 58.200 -0.318 0.000 0.834 55 S CB 0.880 63.775 63.200 -0.510 0.000 1.199 55 S HN 0.585 nan 8.310 nan 0.000 0.514 56 F N -0.845 118.900 119.950 -0.340 0.000 2.693 56 F HA 0.792 4.594 4.527 -1.209 0.000 0.309 56 F C -0.266 175.572 175.800 0.064 0.000 1.129 56 F CA -0.944 56.937 58.000 -0.198 0.000 0.948 56 F CB 0.782 39.576 39.000 -0.343 0.000 1.315 56 F HN 0.399 nan 8.300 nan 0.000 0.447 57 S N 0.452 116.328 115.700 0.293 0.000 2.666 57 S HA 0.313 4.033 4.470 -1.249 0.000 0.279 57 S C 0.805 175.392 174.600 -0.022 0.000 1.149 57 S CA -0.728 57.556 58.200 0.139 0.000 1.020 57 S CB 1.104 64.366 63.200 0.104 0.000 1.127 57 S HN 0.671 nan 8.310 nan 0.000 0.537 58 K N 1.661 121.988 120.400 -0.122 0.000 2.097 58 K HA -0.101 3.470 4.320 -1.249 0.000 0.206 58 K C 1.134 177.481 176.600 -0.422 0.000 1.049 58 K CA 1.488 57.613 56.287 -0.270 0.000 0.933 58 K CB -0.339 32.053 32.500 -0.179 0.000 0.717 58 K HN 0.635 nan 8.250 nan 0.000 0.442 59 D N -1.635 118.620 120.400 -0.240 0.000 2.324 59 D HA -0.111 3.779 4.640 -1.249 0.000 0.235 59 D C -0.261 175.981 176.300 -0.096 0.000 1.095 59 D CA -0.166 53.724 54.000 -0.183 0.000 0.871 59 D CB -0.472 40.302 40.800 -0.044 0.000 0.906 59 D HN 0.443 nan 8.370 nan 0.000 0.522 60 W N -0.211 121.063 121.300 -0.043 0.000 1.440 60 W HA -0.287 3.629 4.660 -1.239 0.000 0.242 60 W C 0.465 176.792 176.519 -0.320 0.000 0.991 60 W CA 0.475 57.694 57.345 -0.210 0.000 0.407 60 W CB -2.355 26.932 29.460 -0.289 0.000 1.999 60 W HN 0.216 nan 8.180 nan 0.000 1.219 61 S N 1.143 116.842 115.700 -0.002 0.000 2.564 61 S HA 0.509 4.230 4.470 -1.249 0.000 0.278 61 S C 0.001 174.463 174.600 -0.229 0.000 1.333 61 S CA -0.563 57.596 58.200 -0.068 0.000 1.048 61 S CB 0.617 63.846 63.200 0.048 0.000 0.900 61 S HN 0.070 nan 8.310 nan 0.000 0.505 62 F N 2.121 121.882 119.950 -0.315 0.000 2.403 62 F HA 0.499 4.266 4.527 -1.267 0.000 0.320 62 F C 0.351 175.859 175.800 -0.486 0.000 1.176 62 F CA -0.349 57.313 58.000 -0.563 0.000 1.206 62 F CB 0.490 38.816 39.000 -1.123 0.000 1.235 62 F HN 0.757 nan 8.300 nan 0.000 0.565 63 Y N -0.686 119.614 120.300 0.001 0.000 2.519 63 Y HA 0.790 5.386 4.550 0.077 0.000 0.336 63 Y C -2.048 173.998 175.900 0.243 0.000 1.089 63 Y CA -1.781 56.385 58.100 0.111 0.000 1.025 63 Y CB 0.885 39.380 38.460 0.060 0.000 1.318 63 Y HN 0.452 nan 8.280 nan 0.000 0.452 64 L N 3.659 125.147 121.223 0.441 0.000 2.409 64 L HA 0.577 4.168 4.340 -1.249 0.000 0.262 64 L C -1.564 175.582 176.870 0.460 0.000 0.992 64 L CA -1.135 53.935 54.840 0.382 0.000 0.817 64 L CB 2.557 44.804 42.059 0.314 0.000 1.350 64 L HN 0.737 nan 8.230 nan 0.000 0.411 65 L N 1.981 123.465 121.223 0.434 0.000 2.287 65 L HA 0.514 4.104 4.340 -1.249 0.000 0.287 65 L C -1.317 175.715 176.870 0.270 0.000 1.022 65 L CA 0.074 55.186 54.840 0.454 0.000 0.814 65 L CB 0.739 43.045 42.059 0.412 0.000 1.217 65 L HN 0.265 nan 8.230 nan 0.000 0.420 66 Y N 5.497 125.946 120.300 0.248 0.000 2.342 66 Y HA 0.608 4.408 4.550 -1.250 0.000 0.334 66 Y C -0.586 175.389 175.900 0.125 0.000 1.067 66 Y CA -0.100 58.068 58.100 0.114 0.000 1.128 66 Y CB 1.414 39.893 38.460 0.032 0.000 1.200 66 Y HN 0.589 nan 8.280 nan 0.000 0.464 67 Y N -0.782 119.598 120.300 0.133 0.000 2.592 67 Y HA 0.747 4.542 4.550 -1.257 0.000 0.334 67 Y C -1.127 174.834 175.900 0.102 0.000 1.136 67 Y CA -1.205 56.937 58.100 0.071 0.000 1.042 67 Y CB 1.756 40.254 38.460 0.064 0.000 1.325 67 Y HN 0.528 nan 8.280 nan 0.000 0.457 68 T N 1.178 115.873 114.554 0.235 0.000 2.932 68 T HA 0.336 3.937 4.350 -1.249 0.000 0.318 68 T C -1.546 173.107 174.700 -0.079 0.000 1.265 68 T CA -0.706 61.449 62.100 0.092 0.000 1.036 68 T CB 1.505 70.349 68.868 -0.039 0.000 1.209 68 T HN 0.809 nan 8.240 nan 0.000 0.484 69 E N 2.079 122.087 120.200 -0.320 0.000 2.392 69 E HA 0.510 4.110 4.350 -1.249 0.000 0.264 69 E C -0.624 175.887 176.600 -0.148 0.000 1.024 69 E CA 0.003 56.041 56.400 -0.603 0.000 0.903 69 E CB 0.450 29.806 29.700 -0.573 0.000 0.963 69 E HN 0.423 nan 8.360 nan 0.000 0.432 70 F N -1.223 118.496 119.950 -0.384 0.000 2.719 70 F HA 0.431 4.210 4.527 -1.247 0.000 0.309 70 F C -1.422 174.246 175.800 -0.221 0.000 1.138 70 F CA -1.285 56.545 58.000 -0.284 0.000 0.943 70 F CB 0.988 39.736 39.000 -0.422 0.000 1.304 70 F HN 0.117 nan 8.300 nan 0.000 0.445 71 T N 4.633 118.925 114.554 -0.436 0.000 2.842 71 T HA 0.500 4.100 4.350 -1.249 0.000 0.308 71 T C -2.761 171.610 174.700 -0.548 0.000 1.041 71 T CA -1.107 60.707 62.100 -0.477 0.000 0.964 71 T CB 1.182 69.933 68.868 -0.195 0.000 0.972 71 T HN 0.446 nan 8.240 nan 0.000 0.460 72 P HA 0.352 nan 4.420 nan 0.000 0.269 72 P C -0.276 177.007 177.300 -0.029 0.000 1.215 72 P CA -0.137 62.752 63.100 -0.351 0.000 0.780 72 P CB 0.750 32.336 31.700 -0.191 0.000 0.898 73 T N -0.287 114.357 114.554 0.149 0.000 2.841 73 T HA 0.120 3.720 4.350 -1.249 0.000 0.296 73 T C 0.932 175.719 174.700 0.144 0.000 1.166 73 T CA -0.440 61.731 62.100 0.118 0.000 1.007 73 T CB 1.805 70.740 68.868 0.111 0.000 1.253 73 T HN 0.448 nan 8.240 nan 0.000 0.511 74 E N 0.760 121.014 120.200 0.090 0.000 2.106 74 E HA -0.096 3.505 4.350 -1.249 0.000 0.192 74 E C 1.778 178.427 176.600 0.081 0.000 0.984 74 E CA 1.130 57.575 56.400 0.075 0.000 0.806 74 E CB 0.119 29.845 29.700 0.044 0.000 0.750 74 E HN 0.391 nan 8.360 nan 0.000 0.458 75 K N 0.594 121.040 120.400 0.077 0.000 1.980 75 K HA -0.072 3.499 4.320 -1.249 0.000 0.208 75 K C 0.144 176.788 176.600 0.074 0.000 1.043 75 K CA 0.806 57.131 56.287 0.062 0.000 0.938 75 K CB -0.117 32.411 32.500 0.047 0.000 0.724 75 K HN 0.073 nan 8.250 nan 0.000 0.438 76 D N 2.538 122.996 120.400 0.097 0.000 2.488 76 D HA -0.028 3.863 4.640 -1.249 0.000 0.238 76 D C -0.418 175.929 176.300 0.078 0.000 1.138 76 D CA 0.857 54.881 54.000 0.040 0.000 0.873 76 D CB 0.723 41.568 40.800 0.076 0.000 1.183 76 D HN 0.216 nan 8.370 nan 0.000 0.458 77 E N 1.205 121.357 120.200 -0.081 0.000 2.191 77 E HA 0.427 4.028 4.350 -1.249 0.000 0.274 77 E C -0.831 175.657 176.600 -0.186 0.000 0.948 77 E CA -0.666 55.746 56.400 0.020 0.000 0.802 77 E CB 1.372 31.086 29.700 0.024 0.000 1.137 77 E HN 0.336 nan 8.360 nan 0.000 0.397 78 Y N 0.398 120.871 120.300 0.288 0.000 2.536 78 Y HA 0.713 4.514 4.550 -1.248 0.000 0.347 78 Y C -0.057 175.943 175.900 0.167 0.000 1.000 78 Y CA -0.719 57.489 58.100 0.178 0.000 1.051 78 Y CB 2.366 40.870 38.460 0.073 0.000 1.259 78 Y HN 0.653 nan 8.280 nan 0.000 0.468 79 A N 0.476 123.426 122.820 0.217 0.000 2.602 79 A HA 0.684 4.255 4.320 -1.249 0.000 0.290 79 A C -1.866 175.764 177.584 0.076 0.000 1.114 79 A CA -0.731 51.396 52.037 0.151 0.000 0.683 79 A CB 1.088 20.149 19.000 0.102 0.000 1.281 79 A HN 0.817 nan 8.150 nan 0.000 0.416 80 c N 0.461 119.094 118.600 0.056 0.000 2.382 80 c HA 0.870 4.691 4.570 -1.249 0.000 0.327 80 c C -0.003 174.077 174.090 -0.017 0.000 1.250 80 c CA -0.435 55.895 56.329 0.001 0.000 1.707 80 c CB 0.605 43.121 42.510 0.009 0.000 2.272 80 c HN 0.890 nan 8.230 nan 0.000 0.506 81 R N 4.686 125.152 120.500 -0.057 0.000 2.451 81 R HA 0.734 4.325 4.340 -1.249 0.000 0.307 81 R C -1.838 174.398 176.300 -0.106 0.000 0.965 81 R CA -0.319 55.745 56.100 -0.061 0.000 0.865 81 R CB 1.347 31.617 30.300 -0.050 0.000 1.174 81 R HN 0.639 nan 8.270 nan 0.000 0.455 82 V N 4.334 124.188 119.914 -0.100 0.000 2.581 82 V HA 0.473 3.844 4.120 -1.249 0.000 0.303 82 V C -0.319 175.717 176.094 -0.097 0.000 1.041 82 V CA -0.878 61.339 62.300 -0.138 0.000 0.907 82 V CB 1.976 33.712 31.823 -0.145 0.000 0.994 82 V HN 0.794 nan 8.190 nan 0.000 0.442 83 N N 2.137 120.776 118.700 -0.101 0.000 2.240 83 N HA 0.560 4.551 4.740 -1.249 0.000 0.302 83 N C -1.399 174.113 175.510 0.005 0.000 1.106 83 N CA -0.467 52.554 53.050 -0.048 0.000 0.778 83 N CB 2.350 40.802 38.487 -0.058 0.000 1.431 83 N HN 0.872 nan 8.380 nan 0.000 0.479 84 H N -0.176 118.836 119.070 -0.096 0.000 3.003 84 H HA 0.048 3.856 4.556 -1.246 0.000 0.327 84 H C 0.628 175.937 175.328 -0.031 0.000 1.353 84 H CA -0.390 55.609 56.048 -0.080 0.000 1.142 84 H CB 1.426 31.124 29.762 -0.107 0.000 1.864 84 H HN 0.253 nan 8.280 nan 0.000 0.529 85 V N 0.598 120.223 119.914 -0.481 0.000 2.594 85 V HA -0.155 3.215 4.120 -1.249 0.000 0.253 85 V C 1.865 177.957 176.094 -0.004 0.000 1.069 85 V CA 2.324 64.508 62.300 -0.192 0.000 1.082 85 V CB -1.523 30.174 31.823 -0.209 0.000 0.680 85 V HN 0.779 nan 8.190 nan 0.000 0.469 86 T N -1.800 112.861 114.554 0.178 0.000 3.160 86 T HA 0.285 3.886 4.350 -1.249 0.000 0.257 86 T C 0.429 175.201 174.700 0.121 0.000 1.147 86 T CA 0.196 62.408 62.100 0.186 0.000 1.064 86 T CB -0.659 68.372 68.868 0.271 0.000 0.949 86 T HN 0.471 nan 8.240 nan 0.000 0.526 87 L N 1.651 122.932 121.223 0.097 0.000 2.313 87 L HA 0.406 3.997 4.340 -1.249 0.000 0.283 87 L C 1.286 178.173 176.870 0.028 0.000 1.013 87 L CA -0.810 54.063 54.840 0.054 0.000 0.816 87 L CB 1.906 43.991 42.059 0.045 0.000 1.236 87 L HN 0.052 nan 8.230 nan 0.000 0.419 88 S N 1.734 117.446 115.700 0.021 0.000 2.359 88 S HA -0.159 3.562 4.470 -1.249 0.000 0.224 88 S C 0.484 175.086 174.600 0.003 0.000 1.035 88 S CA 1.050 59.257 58.200 0.011 0.000 1.018 88 S CB -0.321 62.885 63.200 0.010 0.000 0.876 88 S HN 0.767 nan 8.310 nan 0.000 0.448 89 Q N 0.018 119.819 119.800 0.003 0.000 2.544 89 Q HA 0.523 4.113 4.340 -1.249 0.000 0.291 89 Q C -3.472 172.524 176.000 -0.006 0.000 1.068 89 Q CA -2.802 52.999 55.803 -0.003 0.000 0.785 89 Q CB 0.418 29.154 28.738 -0.004 0.000 1.481 89 Q HN -0.112 nan 8.270 nan 0.000 0.430 90 P HA -0.068 nan 4.420 nan 0.000 0.259 90 P C -0.911 176.379 177.300 -0.016 0.000 1.163 90 P CA 0.315 63.401 63.100 -0.022 0.000 0.760 90 P CB 0.239 31.923 31.700 -0.027 0.000 0.762 91 K N 4.353 124.741 120.400 -0.020 0.000 2.227 91 K HA 0.395 3.965 4.320 -1.249 0.000 0.280 91 K C -0.790 175.803 176.600 -0.012 0.000 1.041 91 K CA -0.326 55.955 56.287 -0.011 0.000 0.905 91 K CB -0.052 32.442 32.500 -0.010 0.000 1.068 91 K HN 0.313 nan 8.250 nan 0.000 0.470 92 I N 4.855 125.426 120.570 0.001 0.000 2.339 92 I HA 0.294 3.715 4.170 -1.249 0.000 0.290 92 I C -0.864 175.271 176.117 0.030 0.000 0.994 92 I CA -1.042 60.264 61.300 0.010 0.000 1.191 92 I CB 1.803 39.810 38.000 0.011 0.000 1.343 92 I HN 0.224 nan 8.210 nan 0.000 0.458 93 V N 6.688 126.629 119.914 0.045 0.000 2.409 93 V HA 0.337 3.707 4.120 -1.249 0.000 0.291 93 V C -0.043 176.117 176.094 0.110 0.000 1.020 93 V CA -1.007 61.337 62.300 0.073 0.000 0.848 93 V CB 1.606 33.480 31.823 0.084 0.000 0.990 93 V HN 0.613 nan 8.190 nan 0.000 0.430 94 K N 3.245 123.717 120.400 0.120 0.000 2.218 94 K HA 0.221 3.792 4.320 -1.249 0.000 0.276 94 K C -0.609 176.137 176.600 0.245 0.000 1.022 94 K CA -0.389 55.996 56.287 0.164 0.000 0.946 94 K CB 1.124 33.692 32.500 0.114 0.000 1.000 94 K HN 0.671 nan 8.250 nan 0.000 0.468 95 W N 4.148 125.514 121.300 0.110 0.000 2.304 95 W HA 0.066 3.976 4.660 -1.250 0.000 0.313 95 W C -0.518 176.080 176.519 0.132 0.000 1.323 95 W CA -0.181 57.243 57.345 0.131 0.000 1.223 95 W CB 0.456 30.015 29.460 0.166 0.000 1.237 95 W HN 0.453 nan 8.180 nan 0.000 0.535 96 D N 5.723 125.928 120.400 -0.324 0.000 2.408 96 D HA 0.150 4.041 4.640 -1.249 0.000 0.243 96 D C 1.337 177.168 176.300 -0.781 0.000 1.075 96 D CA -0.526 53.203 54.000 -0.451 0.000 0.832 96 D CB 1.345 42.053 40.800 -0.153 0.000 1.162 96 D HN 0.682 nan 8.370 nan 0.000 0.515 97 R N 2.294 122.240 120.500 -0.924 0.000 2.241 97 R HA -0.067 3.523 4.340 -1.249 0.000 0.224 97 R C -0.208 175.984 176.300 -0.181 0.000 1.101 97 R CA 1.139 56.859 56.100 -0.633 0.000 0.995 97 R CB -0.185 29.822 30.300 -0.488 0.000 0.870 97 R HN 0.199 nan 8.270 nan 0.000 0.463 98 D N 0.214 120.521 120.400 -0.155 0.000 2.325 98 D HA 0.165 4.056 4.640 -1.249 0.000 0.225 98 D C 0.266 176.556 176.300 -0.016 0.000 1.096 98 D CA 0.480 54.447 54.000 -0.055 0.000 0.844 98 D CB 0.303 41.070 40.800 -0.057 0.000 0.925 98 D HN 0.211 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.604 119.600 0.007 0.000 2.572 99 M HA 0.000 3.731 4.480 -1.249 0.000 0.227 99 M CA 0.000 55.327 55.300 0.045 0.000 0.988 99 M CB 0.000 32.623 32.600 0.037 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411