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 1jge_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 0.000 176.333 176.300 0.055 0.000 1.140 0 M CA 0.000 55.323 55.300 0.039 0.000 0.988 0 M CB 0.000 32.633 32.600 0.055 0.000 1.302 1 I N 3.794 124.395 120.570 0.052 0.000 2.496 1 I HA 0.267 4.437 4.170 0.001 0.000 0.285 1 I C -0.117 176.076 176.117 0.127 0.000 1.080 1 I CA 0.428 61.764 61.300 0.060 0.000 1.404 1 I CB 0.903 38.914 38.000 0.019 0.000 1.403 1 I HN 0.697 nan 8.210 nan 0.000 0.539 2 Q N 5.800 125.689 119.800 0.147 0.000 2.451 2 Q HA 0.659 4.999 4.340 0.001 0.000 0.281 2 Q C -0.942 175.186 176.000 0.214 0.000 1.099 2 Q CA -1.014 54.931 55.803 0.236 0.000 0.806 2 Q CB 3.017 31.876 28.738 0.201 0.000 1.419 2 Q HN 0.434 nan 8.270 nan 0.000 0.427 3 R N 0.235 120.907 120.500 0.286 0.000 2.513 3 R HA 0.414 4.754 4.340 0.001 0.000 0.301 3 R C -0.895 175.532 176.300 0.212 0.000 0.968 3 R CA -0.425 55.806 56.100 0.218 0.000 0.872 3 R CB 2.257 32.674 30.300 0.195 0.000 1.177 3 R HN 0.434 nan 8.270 nan 0.000 0.444 4 T N 4.175 118.808 114.554 0.131 0.000 2.897 4 T HA 0.302 4.653 4.350 0.001 0.000 0.294 4 T C -2.139 172.564 174.700 0.005 0.000 1.004 4 T CA -1.610 60.519 62.100 0.047 0.000 1.106 4 T CB 0.671 69.575 68.868 0.061 0.000 0.949 4 T HN 0.330 nan 8.240 nan 0.000 0.520 5 P HA 0.250 nan 4.420 nan 0.000 0.275 5 P C -0.675 176.620 177.300 -0.010 0.000 1.227 5 P CA -0.401 62.662 63.100 -0.062 0.000 0.781 5 P CB 0.740 32.221 31.700 -0.364 0.000 0.906 6 K N 2.348 122.777 120.400 0.049 0.000 2.154 6 K HA 0.520 4.841 4.320 0.001 0.000 0.264 6 K C 0.044 176.664 176.600 0.033 0.000 1.008 6 K CA -0.489 55.826 56.287 0.047 0.000 0.937 6 K CB 0.527 33.070 32.500 0.072 0.000 1.002 6 K HN 0.456 nan 8.250 nan 0.000 0.469 7 I N 1.867 122.472 120.570 0.057 0.000 2.569 7 I HA 0.201 4.372 4.170 0.001 0.000 0.290 7 I C -0.835 175.372 176.117 0.151 0.000 1.088 7 I CA -0.664 60.683 61.300 0.079 0.000 1.047 7 I CB 2.131 40.154 38.000 0.037 0.000 1.237 7 I HN 0.419 nan 8.210 nan 0.000 0.421 8 Q N 4.984 124.935 119.800 0.252 0.000 2.347 8 Q HA 0.678 5.018 4.340 0.001 0.000 0.271 8 Q C -1.493 174.789 176.000 0.471 0.000 1.064 8 Q CA -0.870 55.135 55.803 0.338 0.000 0.800 8 Q CB 3.696 32.622 28.738 0.312 0.000 1.304 8 Q HN 0.397 nan 8.270 nan 0.000 0.438 9 V N 3.355 123.537 119.914 0.447 0.000 2.487 9 V HA 0.657 4.778 4.120 0.001 0.000 0.298 9 V C -1.090 175.335 176.094 0.551 0.000 1.028 9 V CA -0.707 61.804 62.300 0.353 0.000 0.860 9 V CB 0.597 32.582 31.823 0.270 0.000 0.991 9 V HN 0.778 nan 8.190 nan 0.000 0.427 10 Y N 1.471 121.886 120.300 0.192 0.000 2.779 10 Y HA 0.765 5.316 4.550 0.001 0.000 0.340 10 Y C -0.395 175.548 175.900 0.072 0.000 1.252 10 Y CA -1.211 57.063 58.100 0.290 0.000 1.072 10 Y CB 0.946 39.536 38.460 0.216 0.000 1.343 10 Y HN 0.586 nan 8.280 nan 0.000 0.450 11 S N 0.664 116.532 115.700 0.279 0.000 2.608 11 S HA 0.460 4.931 4.470 0.001 0.000 0.291 11 S C 0.715 175.410 174.600 0.158 0.000 1.146 11 S CA -0.441 57.826 58.200 0.112 0.000 1.043 11 S CB 2.178 65.555 63.200 0.297 0.000 1.037 11 S HN 1.064 nan 8.310 nan 0.000 0.520 12 R N 0.687 121.212 120.500 0.042 0.000 2.075 12 R HA -0.033 4.308 4.340 0.001 0.000 0.232 12 R C 0.096 176.259 176.300 -0.227 0.000 1.126 12 R CA 1.161 57.188 56.100 -0.123 0.000 0.963 12 R CB -0.159 29.988 30.300 -0.255 0.000 0.858 12 R HN 0.787 nan 8.270 nan 0.000 0.435 13 H N -0.142 119.031 119.070 0.171 0.000 2.670 13 H HA 0.340 4.896 4.556 0.001 0.000 0.361 13 H C -2.342 173.081 175.328 0.159 0.000 1.169 13 H CA -2.722 53.409 56.048 0.137 0.000 1.198 13 H CB 1.375 31.201 29.762 0.107 0.000 1.700 13 H HN 0.112 nan 8.280 nan 0.000 0.542 14 P HA 0.017 nan 4.420 nan 0.000 0.264 14 P C -0.368 177.059 177.300 0.212 0.000 1.183 14 P CA -0.112 63.114 63.100 0.209 0.000 0.763 14 P CB 0.324 32.109 31.700 0.143 0.000 0.807 15 A N 3.174 126.148 122.820 0.257 0.000 2.520 15 A HA 0.109 4.430 4.320 0.001 0.000 0.245 15 A C 0.404 178.073 177.584 0.142 0.000 1.072 15 A CA 0.232 52.428 52.037 0.264 0.000 0.761 15 A CB -0.411 18.851 19.000 0.437 0.000 1.004 15 A HN 0.642 nan 8.150 nan 0.000 0.499 16 E N 2.883 123.132 120.200 0.081 0.000 2.343 16 E HA 0.134 4.485 4.350 0.001 0.000 0.260 16 E C -1.040 175.562 176.600 0.004 0.000 0.908 16 E CA -0.771 55.651 56.400 0.038 0.000 0.814 16 E CB 0.530 30.242 29.700 0.020 0.000 1.302 16 E HN 0.771 nan 8.360 nan 0.000 0.408 17 N N 2.218 120.931 118.700 0.022 0.000 2.301 17 N HA -0.005 4.736 4.740 0.001 0.000 0.267 17 N C 0.949 176.450 175.510 -0.016 0.000 1.304 17 N CA 1.757 54.813 53.050 0.011 0.000 0.851 17 N CB 0.923 39.428 38.487 0.031 0.000 1.070 17 N HN 0.919 nan 8.380 nan 0.000 0.483 18 G N 1.038 109.814 108.800 -0.040 0.000 2.176 18 G HA2 -0.301 3.660 3.960 0.001 0.000 0.253 18 G HA3 -0.301 3.660 3.960 0.001 0.000 0.253 18 G C 0.172 175.030 174.900 -0.070 0.000 0.979 18 G CA 0.450 45.523 45.100 -0.046 0.000 0.641 18 G HN 0.666 nan 8.290 nan 0.000 0.530 19 K N 0.959 121.303 120.400 -0.093 0.000 2.206 19 K HA 0.612 4.933 4.320 0.001 0.000 0.264 19 K C 0.481 176.982 176.600 -0.164 0.000 0.967 19 K CA -0.052 56.175 56.287 -0.100 0.000 0.844 19 K CB 1.228 33.687 32.500 -0.069 0.000 1.099 19 K HN 0.138 nan 8.250 nan 0.000 0.441 20 S N 3.003 118.615 115.700 -0.147 0.000 2.560 20 S HA 0.109 4.579 4.470 0.001 0.000 0.284 20 S C -0.336 174.155 174.600 -0.182 0.000 1.327 20 S CA -0.131 57.950 58.200 -0.199 0.000 1.055 20 S CB 0.211 63.319 63.200 -0.154 0.000 0.868 20 S HN 0.801 nan 8.310 nan 0.000 0.506 21 N N 1.679 120.217 118.700 -0.270 0.000 3.439 21 N HA 0.493 5.234 4.740 0.001 0.000 0.313 21 N C -2.067 173.367 175.510 -0.127 0.000 1.598 21 N CA -0.511 52.499 53.050 -0.065 0.000 0.830 21 N CB 0.838 39.262 38.487 -0.105 0.000 1.849 21 N HN 0.551 nan 8.380 nan 0.000 0.598 22 F N 1.046 121.141 119.950 0.242 0.000 2.539 22 F HA 0.458 4.986 4.527 0.001 0.000 0.318 22 F C -0.214 175.530 175.800 -0.092 0.000 1.135 22 F CA -0.758 57.320 58.000 0.129 0.000 0.915 22 F CB 1.712 40.716 39.000 0.006 0.000 1.176 22 F HN 0.220 nan 8.300 nan 0.000 0.440 23 L N 5.091 126.085 121.223 -0.382 0.000 2.275 23 L HA 0.548 4.889 4.340 0.001 0.000 0.288 23 L C -0.900 175.705 176.870 -0.442 0.000 1.046 23 L CA -0.065 54.216 54.840 -0.931 0.000 0.805 23 L CB 0.386 41.434 42.059 -1.685 0.000 1.193 23 L HN 0.462 nan 8.230 nan 0.000 0.426 24 N N 3.571 121.956 118.700 -0.524 0.000 2.319 24 N HA 0.447 5.188 4.740 0.001 0.000 0.305 24 N C -1.541 173.755 175.510 -0.357 0.000 1.103 24 N CA -0.354 52.429 53.050 -0.446 0.000 0.815 24 N CB 1.941 39.907 38.487 -0.867 0.000 1.288 24 N HN 0.649 nan 8.380 nan 0.000 0.493 25 c N 3.084 121.663 118.600 -0.036 0.000 2.407 25 c HA 0.411 4.981 4.570 0.001 0.000 0.328 25 c C -1.080 173.201 174.090 0.319 0.000 1.137 25 c CA -0.750 55.648 56.329 0.115 0.000 1.390 25 c CB -1.274 41.276 42.510 0.066 0.000 1.989 25 c HN 0.677 nan 8.230 nan 0.000 0.432 26 Y N 6.702 127.177 120.300 0.292 0.000 2.353 26 Y HA 0.586 5.136 4.550 0.001 0.000 0.340 26 Y C -0.043 176.019 175.900 0.269 0.000 0.972 26 Y CA -0.482 57.817 58.100 0.332 0.000 1.157 26 Y CB 1.152 39.855 38.460 0.405 0.000 1.157 26 Y HN 0.652 nan 8.280 nan 0.000 0.495 27 V N 3.597 123.484 119.914 -0.044 0.000 2.483 27 V HA 0.937 5.058 4.120 0.001 0.000 0.295 27 V C -0.465 175.590 176.094 -0.064 0.000 1.035 27 V CA -0.298 61.959 62.300 -0.071 0.000 0.896 27 V CB 0.886 32.644 31.823 -0.109 0.000 0.986 27 V HN 0.847 nan 8.190 nan 0.000 0.447 28 S N 1.414 117.144 115.700 0.050 0.000 2.625 28 S HA 0.822 5.293 4.470 0.001 0.000 0.271 28 S C 0.534 175.287 174.600 0.254 0.000 1.161 28 S CA -0.038 58.240 58.200 0.131 0.000 0.820 28 S CB 1.135 64.238 63.200 -0.162 0.000 1.137 28 S HN 2.637 nan 8.310 nan 0.000 0.470 29 G N 0.407 109.304 108.800 0.162 0.000 2.198 29 G HA2 -0.158 3.803 3.960 0.001 0.000 0.260 29 G HA3 -0.158 3.803 3.960 0.001 0.000 0.260 29 G C -0.297 174.715 174.900 0.186 0.000 1.025 29 G CA 0.696 45.875 45.100 0.131 0.000 0.769 29 G HN 1.710 nan 8.290 nan 0.000 0.507 30 F N -1.619 118.400 119.950 0.114 0.000 2.575 30 F HA 0.937 5.464 4.527 0.001 0.000 0.330 30 F C -0.202 175.801 175.800 0.339 0.000 1.056 30 F CA -1.985 56.076 58.000 0.101 0.000 0.964 30 F CB 1.531 40.438 39.000 -0.154 0.000 1.258 30 F HN 0.312 nan 8.300 nan 0.000 0.484 31 H N 0.381 119.711 119.070 0.434 0.000 3.121 31 H HA 0.419 4.975 4.556 0.001 0.000 0.337 31 H C -3.169 172.444 175.328 0.475 0.000 1.198 31 H CA -1.489 54.827 56.048 0.448 0.000 1.274 31 H CB 2.661 32.570 29.762 0.244 0.000 1.954 31 H HN 0.505 nan 8.280 nan 0.000 0.531 32 P HA 0.037 nan 4.420 nan 0.000 0.275 32 P C 0.331 177.666 177.300 0.058 0.000 1.270 32 P CA 0.073 62.861 63.100 -0.521 0.000 0.791 32 P CB 0.811 32.265 31.700 -0.410 0.000 1.089 33 S N -2.474 113.080 115.700 -0.242 0.000 2.496 33 S HA -0.007 4.464 4.470 0.001 0.000 0.224 33 S C 0.533 175.124 174.600 -0.016 0.000 0.996 33 S CA 0.161 58.130 58.200 -0.385 0.000 0.927 33 S CB -0.721 61.712 63.200 -1.277 0.000 0.774 33 S HN 0.318 nan 8.310 nan 0.000 0.524 34 D N 1.683 122.053 120.400 -0.051 0.000 2.425 34 D HA 0.477 5.118 4.640 0.001 0.000 0.247 34 D C -0.385 175.939 176.300 0.039 0.000 1.147 34 D CA 0.443 54.421 54.000 -0.037 0.000 0.879 34 D CB 0.978 41.725 40.800 -0.089 0.000 1.179 34 D HN 0.415 nan 8.370 nan 0.000 0.456 35 I N 0.618 121.191 120.570 0.005 0.000 2.882 35 I HA 0.169 4.339 4.170 0.001 0.000 0.298 35 I C -1.567 174.497 176.117 -0.089 0.000 1.462 35 I CA -0.640 60.636 61.300 -0.040 0.000 1.000 35 I CB 2.321 40.198 38.000 -0.205 0.000 1.340 35 I HN 0.135 nan 8.210 nan 0.000 0.462 36 E N 5.382 125.505 120.200 -0.128 0.000 2.191 36 E HA 0.641 4.992 4.350 0.001 0.000 0.263 36 E C -1.930 174.518 176.600 -0.254 0.000 0.881 36 E CA -0.615 55.698 56.400 -0.146 0.000 0.757 36 E CB 2.021 31.663 29.700 -0.096 0.000 1.147 36 E HN 0.398 nan 8.360 nan 0.000 0.414 37 V N 4.365 124.035 119.914 -0.406 0.000 2.588 37 V HA 0.434 4.554 4.120 0.001 0.000 0.304 37 V C -0.667 175.175 176.094 -0.420 0.000 1.042 37 V CA -0.895 61.050 62.300 -0.592 0.000 0.877 37 V CB 2.037 33.068 31.823 -1.321 0.000 0.996 37 V HN 0.698 nan 8.190 nan 0.000 0.425 38 D N 3.430 123.678 120.400 -0.252 0.000 2.575 38 D HA 0.618 5.258 4.640 0.001 0.000 0.236 38 D C -0.887 175.356 176.300 -0.095 0.000 1.075 38 D CA -0.335 53.587 54.000 -0.129 0.000 0.860 38 D CB 2.918 43.673 40.800 -0.075 0.000 1.475 38 D HN 0.292 nan 8.370 nan 0.000 0.474 39 L N 1.482 122.678 121.223 -0.044 0.000 2.317 39 L HA 0.527 4.868 4.340 0.001 0.000 0.281 39 L C -0.340 176.536 176.870 0.010 0.000 1.024 39 L CA -0.743 54.084 54.840 -0.021 0.000 0.810 39 L CB 1.275 43.315 42.059 -0.032 0.000 1.240 39 L HN 0.109 nan 8.230 nan 0.000 0.427 40 L N 3.224 124.467 121.223 0.035 0.000 2.346 40 L HA 0.574 4.915 4.340 0.001 0.000 0.274 40 L C -0.410 176.482 176.870 0.037 0.000 1.007 40 L CA -0.710 54.146 54.840 0.028 0.000 0.818 40 L CB 2.173 44.237 42.059 0.009 0.000 1.284 40 L HN 0.519 nan 8.230 nan 0.000 0.424 41 K N 2.903 123.281 120.400 -0.036 0.000 2.483 41 K HA 0.291 4.611 4.320 0.001 0.000 0.256 41 K C -0.370 176.121 176.600 -0.181 0.000 0.961 41 K CA -0.466 55.689 56.287 -0.220 0.000 0.873 41 K CB 0.698 33.133 32.500 -0.109 0.000 1.107 41 K HN 0.640 nan 8.250 nan 0.000 0.432 42 N N 3.276 121.842 118.700 -0.223 0.000 2.721 42 N HA -0.228 4.513 4.740 0.001 0.000 0.249 42 N C 0.539 176.010 175.510 -0.064 0.000 1.072 42 N CA 1.567 54.545 53.050 -0.121 0.000 0.710 42 N CB -1.094 37.330 38.487 -0.106 0.000 0.993 42 N HN 1.124 nan 8.380 nan 0.000 0.547 43 G N -1.591 107.180 108.800 -0.049 0.000 2.241 43 G HA2 -0.297 3.664 3.960 0.001 0.000 0.244 43 G HA3 -0.297 3.664 3.960 0.001 0.000 0.244 43 G C -0.198 174.689 174.900 -0.022 0.000 0.998 43 G CA 0.543 45.627 45.100 -0.026 0.000 0.621 43 G HN 0.422 nan 8.290 nan 0.000 0.519 44 E N 0.340 120.525 120.200 -0.026 0.000 2.214 44 E HA 0.455 4.806 4.350 0.001 0.000 0.274 44 E C 0.367 176.961 176.600 -0.009 0.000 0.977 44 E CA -0.962 55.428 56.400 -0.016 0.000 0.827 44 E CB 1.380 31.071 29.700 -0.015 0.000 1.130 44 E HN 0.427 nan 8.360 nan 0.000 0.394 45 R N 2.414 122.910 120.500 -0.005 0.000 2.449 45 R HA 0.146 4.487 4.340 0.001 0.000 0.296 45 R C -0.079 176.226 176.300 0.009 0.000 1.047 45 R CA -0.162 55.937 56.100 -0.001 0.000 1.018 45 R CB 0.061 30.358 30.300 -0.005 0.000 0.962 45 R HN 0.444 nan 8.270 nan 0.000 0.428 46 I N 4.411 124.992 120.570 0.018 0.000 2.496 46 I HA 0.026 4.197 4.170 0.001 0.000 0.285 46 I C 0.648 176.776 176.117 0.018 0.000 1.080 46 I CA 0.125 61.441 61.300 0.027 0.000 1.404 46 I CB 1.130 39.155 38.000 0.042 0.000 1.403 46 I HN 0.572 nan 8.210 nan 0.000 0.539 47 E N 6.227 126.436 120.200 0.016 0.000 2.345 47 E HA 0.094 4.445 4.350 0.001 0.000 0.259 47 E C 0.386 176.990 176.600 0.006 0.000 1.117 47 E CA -0.682 55.725 56.400 0.011 0.000 0.913 47 E CB 0.427 30.133 29.700 0.009 0.000 1.057 47 E HN 0.542 nan 8.360 nan 0.000 0.432 48 K N -1.199 119.201 120.400 0.000 0.000 3.088 48 K HA -0.194 4.127 4.320 0.001 0.000 0.273 48 K C -0.908 175.667 176.600 -0.042 0.000 1.111 48 K CA 0.411 56.688 56.287 -0.016 0.000 0.803 48 K CB -2.755 29.737 32.500 -0.013 0.000 1.226 48 K HN 0.269 nan 8.250 nan 0.000 0.485 49 V N 1.407 121.304 119.914 -0.029 0.000 2.843 49 V HA 0.052 4.173 4.120 0.001 0.000 0.305 49 V C 1.199 177.192 176.094 -0.168 0.000 1.065 49 V CA 0.379 62.637 62.300 -0.071 0.000 1.116 49 V CB 0.778 32.616 31.823 0.024 0.000 0.968 49 V HN 0.356 nan 8.190 nan 0.000 0.487 50 E N 2.432 122.368 120.200 -0.441 0.000 2.232 50 E HA 0.651 5.001 4.350 0.001 0.000 0.264 50 E C -1.186 174.973 176.600 -0.734 0.000 0.973 50 E CA -0.708 55.316 56.400 -0.626 0.000 0.849 50 E CB 1.916 31.172 29.700 -0.739 0.000 1.198 50 E HN 0.964 nan 8.360 nan 0.000 0.407 51 H N -2.240 116.520 119.070 -0.516 0.000 2.961 51 H HA 0.416 4.973 4.556 0.002 0.000 0.371 51 H C -0.793 174.451 175.328 -0.141 0.000 1.190 51 H CA -1.070 54.671 56.048 -0.511 0.000 1.138 51 H CB 0.874 29.939 29.762 -1.161 0.000 1.816 51 H HN 0.408 nan 8.280 nan 0.000 0.551 52 S N 1.095 116.904 115.700 0.183 0.000 2.608 52 S HA 0.145 4.616 4.470 0.001 0.000 0.261 52 S C -0.214 174.510 174.600 0.207 0.000 1.314 52 S CA -0.743 57.569 58.200 0.187 0.000 0.992 52 S CB 0.494 63.819 63.200 0.208 0.000 0.935 52 S HN 0.688 nan 8.310 nan 0.000 0.564 53 D N 0.705 121.182 120.400 0.129 0.000 2.345 53 D HA 0.218 4.859 4.640 0.001 0.000 0.247 53 D C 0.065 176.406 176.300 0.069 0.000 1.108 53 D CA -0.339 53.723 54.000 0.103 0.000 0.894 53 D CB 0.601 41.438 40.800 0.062 0.000 1.203 53 D HN 0.481 nan 8.370 nan 0.000 0.430 54 L N 2.034 123.290 121.223 0.056 0.000 2.540 54 L HA 0.125 4.466 4.340 0.001 0.000 0.276 54 L C 0.186 177.068 176.870 0.019 0.000 1.212 54 L CA 1.045 55.903 54.840 0.030 0.000 0.893 54 L CB 0.295 42.359 42.059 0.009 0.000 1.138 54 L HN 0.287 nan 8.230 nan 0.000 0.491 55 S N 3.576 119.212 115.700 -0.107 0.000 2.688 55 S HA 0.860 5.331 4.470 0.001 0.000 0.275 55 S C -1.166 173.236 174.600 -0.330 0.000 1.175 55 S CA -0.407 57.642 58.200 -0.252 0.000 0.818 55 S CB 0.823 63.768 63.200 -0.425 0.000 1.157 55 S HN 0.568 nan 8.310 nan 0.000 0.482 56 F N -0.644 119.126 119.950 -0.300 0.000 2.715 56 F HA 0.860 5.387 4.527 0.001 0.000 0.318 56 F C -0.242 175.592 175.800 0.056 0.000 1.141 56 F CA -0.952 56.918 58.000 -0.217 0.000 0.950 56 F CB 0.844 39.622 39.000 -0.370 0.000 1.374 56 F HN 0.406 nan 8.300 nan 0.000 0.477 57 S N 0.061 115.945 115.700 0.307 0.000 2.730 57 S HA 0.288 4.759 4.470 0.001 0.000 0.284 57 S C 0.913 175.510 174.600 -0.005 0.000 1.153 57 S CA -0.762 57.532 58.200 0.157 0.000 0.995 57 S CB 1.499 64.775 63.200 0.127 0.000 1.058 57 S HN 0.792 nan 8.310 nan 0.000 0.552 58 K N 0.889 121.226 120.400 -0.105 0.000 2.211 58 K HA -0.174 4.147 4.320 0.001 0.000 0.204 58 K C 0.750 177.107 176.600 -0.404 0.000 1.047 58 K CA 1.766 57.904 56.287 -0.248 0.000 0.935 58 K CB -0.161 32.242 32.500 -0.163 0.000 0.728 58 K HN 0.667 nan 8.250 nan 0.000 0.452 59 D N -2.083 118.174 120.400 -0.239 0.000 2.336 59 D HA -0.083 4.557 4.640 0.001 0.000 0.228 59 D C -0.233 176.009 176.300 -0.098 0.000 1.120 59 D CA -0.098 53.783 54.000 -0.198 0.000 0.839 59 D CB -0.542 40.225 40.800 -0.055 0.000 0.932 59 D HN 0.464 nan 8.370 nan 0.000 0.509 60 W N -0.079 121.173 121.300 -0.079 0.000 1.446 60 W HA -0.305 4.356 4.660 0.001 0.000 0.238 60 W C 0.538 176.760 176.519 -0.496 0.000 0.976 60 W CA 0.489 57.639 57.345 -0.325 0.000 0.404 60 W CB -2.228 26.998 29.460 -0.390 0.000 1.980 60 W HN 0.211 nan 8.180 nan 0.000 1.274 61 S N 1.020 116.661 115.700 -0.098 0.000 2.576 61 S HA 0.505 4.976 4.470 0.001 0.000 0.276 61 S C -0.190 174.251 174.600 -0.264 0.000 1.339 61 S CA -0.506 57.593 58.200 -0.169 0.000 1.039 61 S CB 0.685 63.874 63.200 -0.019 0.000 0.902 61 S HN 0.066 nan 8.310 nan 0.000 0.516 62 F N 1.942 121.709 119.950 -0.307 0.000 2.370 62 F HA 0.555 5.082 4.527 0.001 0.000 0.324 62 F C 0.247 175.711 175.800 -0.559 0.000 1.116 62 F CA -0.535 57.145 58.000 -0.533 0.000 1.123 62 F CB 0.794 39.258 39.000 -0.893 0.000 1.238 62 F HN 0.759 nan 8.300 nan 0.000 0.536 63 Y N -0.092 120.205 120.300 -0.004 0.000 2.544 63 Y HA 0.824 5.375 4.550 0.001 0.000 0.342 63 Y C -2.083 173.958 175.900 0.235 0.000 1.062 63 Y CA -1.876 56.279 58.100 0.092 0.000 1.023 63 Y CB 1.029 39.504 38.460 0.025 0.000 1.308 63 Y HN 0.480 nan 8.280 nan 0.000 0.457 64 L N 3.698 125.194 121.223 0.454 0.000 2.424 64 L HA 0.586 4.926 4.340 0.001 0.000 0.258 64 L C -1.712 175.447 176.870 0.482 0.000 0.995 64 L CA -1.154 53.934 54.840 0.412 0.000 0.821 64 L CB 2.655 44.941 42.059 0.379 0.000 1.383 64 L HN 0.744 nan 8.230 nan 0.000 0.410 65 L N 1.717 123.206 121.223 0.442 0.000 2.325 65 L HA 0.560 4.900 4.340 0.001 0.000 0.281 65 L C -1.430 175.670 176.870 0.383 0.000 1.004 65 L CA 0.000 55.128 54.840 0.480 0.000 0.823 65 L CB 1.156 43.459 42.059 0.406 0.000 1.236 65 L HN 0.254 nan 8.230 nan 0.000 0.415 66 Y N 5.232 125.706 120.300 0.289 0.000 2.387 66 Y HA 0.656 5.207 4.550 0.002 0.000 0.336 66 Y C -0.620 175.400 175.900 0.201 0.000 1.067 66 Y CA -0.198 58.012 58.100 0.182 0.000 1.114 66 Y CB 1.537 40.040 38.460 0.071 0.000 1.208 66 Y HN 0.586 nan 8.280 nan 0.000 0.458 67 Y N -1.110 119.256 120.300 0.109 0.000 2.624 67 Y HA 0.734 5.284 4.550 0.000 0.000 0.334 67 Y C -1.060 174.875 175.900 0.059 0.000 1.155 67 Y CA -1.329 56.789 58.100 0.031 0.000 1.046 67 Y CB 1.713 40.171 38.460 -0.003 0.000 1.316 67 Y HN 0.522 nan 8.280 nan 0.000 0.457 68 T N 0.916 115.568 114.554 0.163 0.000 2.982 68 T HA 0.258 4.609 4.350 0.001 0.000 0.321 68 T C -1.557 173.219 174.700 0.126 0.000 1.229 68 T CA -0.623 61.543 62.100 0.110 0.000 1.044 68 T CB 1.595 70.452 68.868 -0.018 0.000 1.184 68 T HN 0.916 nan 8.240 nan 0.000 0.477 69 E N 2.499 122.726 120.200 0.045 0.000 2.413 69 E HA 0.477 4.828 4.350 0.001 0.000 0.263 69 E C -0.756 175.806 176.600 -0.064 0.000 1.015 69 E CA -0.113 56.081 56.400 -0.343 0.000 0.916 69 E CB 0.329 29.781 29.700 -0.414 0.000 0.947 69 E HN 0.437 nan 8.360 nan 0.000 0.440 70 F N 0.126 119.831 119.950 -0.408 0.000 2.713 70 F HA 0.437 4.964 4.527 0.001 0.000 0.311 70 F C -1.587 174.051 175.800 -0.270 0.000 1.141 70 F CA -1.240 56.575 58.000 -0.309 0.000 0.939 70 F CB 1.211 39.953 39.000 -0.430 0.000 1.325 70 F HN 0.126 nan 8.300 nan 0.000 0.453 71 T N 4.276 118.541 114.554 -0.481 0.000 2.977 71 T HA 0.434 4.784 4.350 0.001 0.000 0.346 71 T C -2.829 171.601 174.700 -0.451 0.000 1.140 71 T CA -1.067 60.745 62.100 -0.480 0.000 1.040 71 T CB 0.969 69.722 68.868 -0.192 0.000 1.046 71 T HN 0.479 nan 8.240 nan 0.000 0.494 72 P HA 0.224 nan 4.420 nan 0.000 0.268 72 P C -0.036 177.281 177.300 0.029 0.000 1.205 72 P CA -0.098 62.875 63.100 -0.211 0.000 0.771 72 P CB 0.834 32.444 31.700 -0.151 0.000 0.858 73 T N -1.576 113.085 114.554 0.178 0.000 2.724 73 T HA 0.292 4.643 4.350 0.001 0.000 0.274 73 T C 0.976 175.765 174.700 0.149 0.000 0.984 73 T CA -0.389 61.785 62.100 0.123 0.000 1.024 73 T CB 1.289 70.218 68.868 0.101 0.000 1.320 73 T HN 0.268 nan 8.240 nan 0.000 0.555 74 E N 0.385 120.643 120.200 0.097 0.000 2.170 74 E HA 0.017 4.368 4.350 0.001 0.000 0.191 74 E C 1.894 178.545 176.600 0.085 0.000 0.981 74 E CA 1.283 57.733 56.400 0.083 0.000 0.830 74 E CB -0.107 29.623 29.700 0.050 0.000 0.775 74 E HN 0.726 nan 8.360 nan 0.000 0.470 75 K N -0.455 119.991 120.400 0.078 0.000 2.202 75 K HA 0.088 4.409 4.320 0.001 0.000 0.201 75 K C -0.045 176.590 176.600 0.058 0.000 1.051 75 K CA 0.266 56.586 56.287 0.056 0.000 0.977 75 K CB -0.010 32.510 32.500 0.034 0.000 0.792 75 K HN -0.102 nan 8.250 nan 0.000 0.469 76 D N 3.081 123.527 120.400 0.077 0.000 2.458 76 D HA 0.022 4.663 4.640 0.001 0.000 0.243 76 D C -0.615 175.700 176.300 0.025 0.000 1.146 76 D CA 0.634 54.633 54.000 -0.002 0.000 0.877 76 D CB 0.900 41.693 40.800 -0.013 0.000 1.176 76 D HN 0.255 nan 8.370 nan 0.000 0.461 77 E N 1.702 121.839 120.200 -0.105 0.000 2.156 77 E HA 0.287 4.638 4.350 0.001 0.000 0.279 77 E C -0.716 175.809 176.600 -0.125 0.000 0.965 77 E CA -0.562 55.845 56.400 0.013 0.000 0.789 77 E CB 1.161 30.870 29.700 0.015 0.000 1.098 77 E HN 0.350 nan 8.360 nan 0.000 0.397 78 Y N 0.797 121.264 120.300 0.278 0.000 2.528 78 Y HA 0.709 5.260 4.550 0.001 0.000 0.335 78 Y C 0.271 176.277 175.900 0.177 0.000 1.093 78 Y CA -0.647 57.566 58.100 0.187 0.000 1.134 78 Y CB 2.093 40.619 38.460 0.110 0.000 1.253 78 Y HN 0.596 nan 8.280 nan 0.000 0.478 79 A N 0.215 123.181 122.820 0.242 0.000 2.581 79 A HA 0.675 4.996 4.320 0.001 0.000 0.290 79 A C -1.941 175.692 177.584 0.080 0.000 1.119 79 A CA -0.731 51.401 52.037 0.157 0.000 0.670 79 A CB 1.080 20.141 19.000 0.102 0.000 1.280 79 A HN 0.828 nan 8.150 nan 0.000 0.425 80 c N 0.411 119.044 118.600 0.054 0.000 2.498 80 c HA 0.866 5.436 4.570 0.001 0.000 0.316 80 c C -0.229 173.849 174.090 -0.019 0.000 1.209 80 c CA -0.452 55.877 56.329 -0.000 0.000 1.518 80 c CB 0.790 43.303 42.510 0.005 0.000 2.147 80 c HN 0.942 nan 8.230 nan 0.000 0.483 81 R N 4.491 124.956 120.500 -0.058 0.000 2.437 81 R HA 0.795 5.136 4.340 0.001 0.000 0.310 81 R C -1.770 174.465 176.300 -0.108 0.000 0.955 81 R CA -0.326 55.736 56.100 -0.063 0.000 0.851 81 R CB 1.453 31.723 30.300 -0.051 0.000 1.161 81 R HN 0.659 nan 8.270 nan 0.000 0.446 82 V N 4.201 124.057 119.914 -0.097 0.000 2.588 82 V HA 0.416 4.537 4.120 0.001 0.000 0.304 82 V C -0.518 175.520 176.094 -0.093 0.000 1.042 82 V CA -0.895 61.325 62.300 -0.133 0.000 0.877 82 V CB 1.875 33.608 31.823 -0.150 0.000 0.996 82 V HN 0.858 nan 8.190 nan 0.000 0.425 83 N N 1.930 120.574 118.700 -0.093 0.000 2.272 83 N HA 0.599 5.339 4.740 0.001 0.000 0.305 83 N C -1.554 173.957 175.510 0.000 0.000 1.103 83 N CA -0.580 52.442 53.050 -0.046 0.000 0.791 83 N CB 1.516 39.974 38.487 -0.050 0.000 1.356 83 N HN 0.899 nan 8.380 nan 0.000 0.486 84 H N 1.823 120.831 119.070 -0.103 0.000 3.068 84 H HA 0.042 4.598 4.556 0.001 0.000 0.342 84 H C -0.027 175.269 175.328 -0.053 0.000 1.284 84 H CA -0.513 55.476 56.048 -0.099 0.000 1.181 84 H CB 1.769 31.454 29.762 -0.128 0.000 1.898 84 H HN 0.389 nan 8.280 nan 0.000 0.540 85 V N 3.200 122.790 119.914 -0.540 0.000 2.546 85 V HA -0.234 3.887 4.120 0.001 0.000 0.254 85 V C 2.079 178.116 176.094 -0.095 0.000 1.076 85 V CA 3.135 65.259 62.300 -0.292 0.000 1.087 85 V CB -0.596 31.029 31.823 -0.330 0.000 0.674 85 V HN 0.893 nan 8.190 nan 0.000 0.470 86 T N -2.296 112.295 114.554 0.062 0.000 3.118 86 T HA 0.160 4.510 4.350 0.001 0.000 0.260 86 T C 0.559 175.319 174.700 0.099 0.000 1.139 86 T CA 0.191 62.379 62.100 0.147 0.000 1.085 86 T CB -0.357 68.671 68.868 0.265 0.000 0.934 86 T HN 0.367 nan 8.240 nan 0.000 0.518 87 L N 2.613 123.885 121.223 0.081 0.000 2.272 87 L HA 0.378 4.718 4.340 0.001 0.000 0.289 87 L C 1.565 178.446 176.870 0.017 0.000 1.032 87 L CA -0.696 54.171 54.840 0.045 0.000 0.810 87 L CB 1.622 43.704 42.059 0.039 0.000 1.205 87 L HN 0.188 nan 8.230 nan 0.000 0.422 88 S N 1.783 117.490 115.700 0.013 0.000 2.469 88 S HA -0.088 4.383 4.470 0.001 0.000 0.238 88 S C 0.443 175.042 174.600 -0.002 0.000 0.998 88 S CA 0.382 58.584 58.200 0.003 0.000 0.957 88 S CB -0.234 62.969 63.200 0.005 0.000 0.764 88 S HN 0.762 nan 8.310 nan 0.000 0.514 89 Q N -1.265 118.534 119.800 -0.002 0.000 2.702 89 Q HA 0.470 4.811 4.340 0.001 0.000 0.289 89 Q C -3.603 172.392 176.000 -0.009 0.000 0.923 89 Q CA -2.282 53.517 55.803 -0.007 0.000 0.787 89 Q CB 0.114 28.849 28.738 -0.006 0.000 1.476 89 Q HN -0.048 nan 8.270 nan 0.000 0.402 90 P HA -0.000 nan 4.420 nan 0.000 0.262 90 P C -1.125 176.165 177.300 -0.018 0.000 1.182 90 P CA 0.224 63.310 63.100 -0.023 0.000 0.761 90 P CB 0.417 32.100 31.700 -0.028 0.000 0.795 91 K N 4.009 124.395 120.400 -0.023 0.000 2.211 91 K HA 0.403 4.724 4.320 0.001 0.000 0.275 91 K C -0.710 175.880 176.600 -0.016 0.000 1.024 91 K CA -0.489 55.789 56.287 -0.015 0.000 0.887 91 K CB 0.339 32.829 32.500 -0.016 0.000 1.084 91 K HN 0.410 nan 8.250 nan 0.000 0.463 92 I N 4.956 125.526 120.570 -0.001 0.000 2.339 92 I HA 0.210 4.381 4.170 0.001 0.000 0.290 92 I C -0.796 175.337 176.117 0.027 0.000 0.994 92 I CA -1.052 60.253 61.300 0.008 0.000 1.191 92 I CB 1.872 39.879 38.000 0.010 0.000 1.343 92 I HN 0.291 nan 8.210 nan 0.000 0.458 93 V N 7.042 126.981 119.914 0.042 0.000 2.417 93 V HA 0.321 4.442 4.120 0.001 0.000 0.291 93 V C 0.064 176.221 176.094 0.106 0.000 1.024 93 V CA -0.967 61.375 62.300 0.070 0.000 0.861 93 V CB 1.634 33.506 31.823 0.082 0.000 0.985 93 V HN 0.626 nan 8.190 nan 0.000 0.436 94 K N 3.140 123.607 120.400 0.112 0.000 2.218 94 K HA 0.200 4.521 4.320 0.001 0.000 0.276 94 K C -0.585 176.155 176.600 0.232 0.000 1.022 94 K CA -0.464 55.917 56.287 0.156 0.000 0.946 94 K CB 1.167 33.730 32.500 0.106 0.000 1.000 94 K HN 0.670 nan 8.250 nan 0.000 0.468 95 W N 4.061 125.424 121.300 0.105 0.000 2.304 95 W HA 0.037 4.698 4.660 0.002 0.000 0.313 95 W C -0.537 176.058 176.519 0.127 0.000 1.323 95 W CA -0.005 57.413 57.345 0.121 0.000 1.223 95 W CB 0.367 29.913 29.460 0.145 0.000 1.237 95 W HN 0.442 nan 8.180 nan 0.000 0.535 96 D N 6.020 126.162 120.400 -0.430 0.000 2.471 96 D HA 0.138 4.778 4.640 0.001 0.000 0.245 96 D C 1.337 177.196 176.300 -0.734 0.000 1.116 96 D CA -0.560 53.127 54.000 -0.522 0.000 0.853 96 D CB 1.165 41.850 40.800 -0.192 0.000 1.123 96 D HN 0.679 nan 8.370 nan 0.000 0.540 97 R N 2.285 122.180 120.500 -1.009 0.000 2.355 97 R HA -0.069 4.271 4.340 0.001 0.000 0.219 97 R C -0.208 175.987 176.300 -0.175 0.000 1.107 97 R CA 0.892 56.633 56.100 -0.598 0.000 1.021 97 R CB 0.069 30.073 30.300 -0.494 0.000 0.852 97 R HN 0.181 nan 8.270 nan 0.000 0.475 98 D N 0.169 120.468 120.400 -0.168 0.000 2.339 98 D HA 0.172 4.813 4.640 0.001 0.000 0.217 98 D C 0.525 176.811 176.300 -0.024 0.000 1.050 98 D CA 0.549 54.510 54.000 -0.066 0.000 0.856 98 D CB 0.318 41.078 40.800 -0.066 0.000 0.922 98 D HN 0.314 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.594 119.600 -0.010 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.322 55.300 0.036 0.000 0.988 99 M CB 0.000 32.620 32.600 0.033 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411