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 3fru_1_F DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NFLNcYVSQF HPPQIEIELL KNGKKIPNIE DATA SEQUENCE MSDLSFSKDW SFYILAHTEF TPTETDVYAc RVKHVTLKEP KTVTWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.115 176.117 -0.004 0.000 1.063 1 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 1 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 2 Q N 5.656 125.491 119.800 0.058 0.000 2.348 2 Q HA 0.657 4.997 4.340 -0.000 0.000 0.271 2 Q C -1.460 174.639 176.000 0.166 0.000 1.067 2 Q CA -1.239 54.652 55.803 0.147 0.000 0.839 2 Q CB 2.890 31.708 28.738 0.132 0.000 1.354 2 Q HN 0.448 nan 8.270 nan 0.000 0.447 3 K N 1.348 121.903 120.400 0.258 0.000 2.513 3 K HA 0.368 4.688 4.320 -0.000 0.000 0.251 3 K C -1.145 175.607 176.600 0.253 0.000 0.939 3 K CA -0.503 55.917 56.287 0.222 0.000 0.793 3 K CB 2.245 34.873 32.500 0.213 0.000 1.241 3 K HN 0.552 nan 8.250 nan 0.000 0.431 4 T N 3.218 117.879 114.554 0.178 0.000 2.907 4 T HA 0.205 4.555 4.350 -0.000 0.000 0.298 4 T C -2.119 172.635 174.700 0.090 0.000 1.017 4 T CA -1.340 60.842 62.100 0.136 0.000 1.118 4 T CB 0.389 69.319 68.868 0.104 0.000 0.948 4 T HN 0.331 nan 8.240 nan 0.000 0.531 5 P HA 0.128 nan 4.420 nan 0.000 0.271 5 P C -0.757 176.552 177.300 0.016 0.000 1.216 5 P CA -0.437 62.659 63.100 -0.007 0.000 0.776 5 P CB 0.636 32.169 31.700 -0.277 0.000 0.881 6 Q N 2.367 122.194 119.800 0.045 0.000 2.256 6 Q HA 0.552 4.892 4.340 -0.000 0.000 0.257 6 Q C -1.142 174.867 176.000 0.015 0.000 0.936 6 Q CA -0.531 55.292 55.803 0.034 0.000 0.903 6 Q CB 0.656 29.418 28.738 0.040 0.000 1.263 6 Q HN 0.378 nan 8.270 nan 0.000 0.440 7 I N 3.673 124.265 120.570 0.036 0.000 2.447 7 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 7 I C -0.823 175.364 176.117 0.117 0.000 1.023 7 I CA -0.687 60.644 61.300 0.053 0.000 1.083 7 I CB 1.957 39.975 38.000 0.031 0.000 1.245 7 I HN 0.629 nan 8.210 nan 0.000 0.434 8 Q N 5.044 124.959 119.800 0.192 0.000 2.353 8 Q HA 0.684 5.024 4.340 -0.000 0.000 0.268 8 Q C -1.316 174.886 176.000 0.336 0.000 1.045 8 Q CA -0.791 55.190 55.803 0.296 0.000 0.811 8 Q CB 3.586 32.554 28.738 0.385 0.000 1.305 8 Q HN 0.420 nan 8.270 nan 0.000 0.447 9 V N 3.427 123.549 119.914 0.347 0.000 2.487 9 V HA 0.647 4.767 4.120 -0.000 0.000 0.298 9 V C -1.102 175.281 176.094 0.483 0.000 1.028 9 V CA -0.747 61.709 62.300 0.261 0.000 0.860 9 V CB 0.377 32.342 31.823 0.237 0.000 0.991 9 V HN 0.759 nan 8.190 nan 0.000 0.427 10 Y N 1.519 121.918 120.300 0.165 0.000 2.725 10 Y HA 0.822 5.372 4.550 -0.000 0.000 0.333 10 Y C -0.247 175.662 175.900 0.016 0.000 1.242 10 Y CA -1.223 57.014 58.100 0.228 0.000 1.059 10 Y CB 1.180 39.744 38.460 0.174 0.000 1.306 10 Y HN 0.571 nan 8.280 nan 0.000 0.454 11 S N 0.117 115.992 115.700 0.291 0.000 2.638 11 S HA 0.513 4.982 4.470 -0.000 0.000 0.298 11 S C 0.521 175.224 174.600 0.173 0.000 1.111 11 S CA -0.591 57.691 58.200 0.137 0.000 1.027 11 S CB 2.296 65.651 63.200 0.259 0.000 1.064 11 S HN 0.946 nan 8.310 nan 0.000 0.525 12 R N 0.518 121.057 120.500 0.065 0.000 2.066 12 R HA 0.042 4.382 4.340 -0.000 0.000 0.232 12 R C 0.343 176.495 176.300 -0.247 0.000 1.131 12 R CA 1.325 57.348 56.100 -0.129 0.000 0.955 12 R CB -0.130 30.014 30.300 -0.259 0.000 0.851 12 R HN 0.776 nan 8.270 nan 0.000 0.432 13 H N -0.856 118.311 119.070 0.160 0.000 2.670 13 H HA 0.320 4.876 4.556 -0.000 0.000 0.361 13 H C -2.322 173.088 175.328 0.136 0.000 1.169 13 H CA -2.847 53.275 56.048 0.124 0.000 1.198 13 H CB 1.060 30.888 29.762 0.109 0.000 1.700 13 H HN -0.031 nan 8.280 nan 0.000 0.542 14 P HA -0.007 nan 4.420 nan 0.000 0.260 14 P C -2.253 175.156 177.300 0.182 0.000 1.185 14 P CA -0.591 62.616 63.100 0.179 0.000 0.763 14 P CB -0.278 31.498 31.700 0.126 0.000 0.776 15 P HA 0.162 nan 4.420 nan 0.000 0.271 15 P C -0.665 176.714 177.300 0.131 0.000 1.218 15 P CA 0.163 63.389 63.100 0.210 0.000 0.780 15 P CB 1.163 33.093 31.700 0.384 0.000 0.901 16 E N 1.218 121.468 120.200 0.082 0.000 2.321 16 E HA 0.224 4.574 4.350 -0.000 0.000 0.281 16 E C -0.731 175.880 176.600 0.019 0.000 0.910 16 E CA -0.929 55.499 56.400 0.047 0.000 0.770 16 E CB 1.150 30.866 29.700 0.026 0.000 1.225 16 E HN 0.336 nan 8.360 nan 0.000 0.417 17 N N 0.824 119.541 118.700 0.028 0.000 2.356 17 N HA 0.045 4.785 4.740 -0.000 0.000 0.252 17 N C 1.139 176.640 175.510 -0.015 0.000 1.241 17 N CA 1.798 54.857 53.050 0.015 0.000 0.861 17 N CB 0.831 39.336 38.487 0.029 0.000 1.075 17 N HN 0.934 nan 8.380 nan 0.000 0.461 18 G N 0.838 109.615 108.800 -0.037 0.000 2.184 18 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 18 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 18 G C 0.253 175.110 174.900 -0.072 0.000 0.975 18 G CA 0.573 45.644 45.100 -0.048 0.000 0.642 18 G HN 0.553 nan 8.290 nan 0.000 0.536 19 K N 1.513 121.858 120.400 -0.091 0.000 2.263 19 K HA 0.569 4.889 4.320 -0.000 0.000 0.272 19 K C -2.339 174.163 176.600 -0.164 0.000 1.033 19 K CA -2.214 54.015 56.287 -0.098 0.000 0.884 19 K CB 1.438 33.901 32.500 -0.063 0.000 1.107 19 K HN -0.006 nan 8.250 nan 0.000 0.460 20 P HA -0.014 nan 4.420 nan 0.000 0.264 20 P C -0.775 176.380 177.300 -0.241 0.000 1.183 20 P CA 0.093 63.050 63.100 -0.238 0.000 0.763 20 P CB 0.587 32.175 31.700 -0.186 0.000 0.807 21 N N 1.571 120.055 118.700 -0.360 0.000 3.506 21 N HA 0.511 5.250 4.740 -0.000 0.000 0.331 21 N C -1.772 173.533 175.510 -0.341 0.000 1.631 21 N CA -0.454 52.492 53.050 -0.172 0.000 0.786 21 N CB 0.922 39.350 38.487 -0.098 0.000 2.023 21 N HN 0.063 nan 8.380 nan 0.000 0.621 22 F N 0.820 120.905 119.950 0.225 0.000 2.561 22 F HA 0.488 5.015 4.527 -0.000 0.000 0.313 22 F C -0.275 175.504 175.800 -0.036 0.000 1.126 22 F CA -0.727 57.362 58.000 0.148 0.000 0.918 22 F CB 1.661 40.676 39.000 0.026 0.000 1.199 22 F HN 0.210 nan 8.300 nan 0.000 0.444 23 L N 4.466 125.499 121.223 -0.317 0.000 2.289 23 L HA 0.573 4.913 4.340 -0.000 0.000 0.285 23 L C -0.920 175.675 176.870 -0.457 0.000 1.049 23 L CA -0.081 54.246 54.840 -0.856 0.000 0.804 23 L CB 0.507 41.540 42.059 -1.710 0.000 1.195 23 L HN 0.477 nan 8.230 nan 0.000 0.428 24 N N 3.622 122.025 118.700 -0.495 0.000 2.314 24 N HA 0.429 5.168 4.740 -0.000 0.000 0.304 24 N C -1.533 173.718 175.510 -0.431 0.000 1.073 24 N CA -0.348 52.428 53.050 -0.456 0.000 0.822 24 N CB 1.915 39.972 38.487 -0.718 0.000 1.280 24 N HN 0.641 nan 8.380 nan 0.000 0.489 25 c N 3.677 122.152 118.600 -0.208 0.000 2.407 25 c HA 0.389 4.959 4.570 -0.000 0.000 0.328 25 c C -1.074 173.066 174.090 0.084 0.000 1.137 25 c CA -0.768 55.519 56.329 -0.071 0.000 1.390 25 c CB -1.312 41.173 42.510 -0.041 0.000 1.989 25 c HN 0.666 nan 8.230 nan 0.000 0.432 26 Y N 5.942 126.246 120.300 0.006 0.000 2.454 26 Y HA 0.598 5.148 4.550 -0.000 0.000 0.345 26 Y C -0.356 175.631 175.900 0.144 0.000 0.970 26 Y CA -0.381 57.788 58.100 0.116 0.000 1.204 26 Y CB 0.932 39.527 38.460 0.225 0.000 1.122 26 Y HN 0.532 nan 8.280 nan 0.000 0.514 27 V N 6.741 126.628 119.914 -0.046 0.000 2.370 27 V HA 0.597 4.717 4.120 -0.000 0.000 0.283 27 V C -0.268 175.818 176.094 -0.013 0.000 1.023 27 V CA -0.273 61.997 62.300 -0.051 0.000 0.857 27 V CB 0.846 32.651 31.823 -0.030 0.000 0.985 27 V HN 0.843 nan 8.190 nan 0.000 0.443 28 S N 2.794 118.483 115.700 -0.017 0.000 2.720 28 S HA 0.627 5.097 4.470 -0.000 0.000 0.287 28 S C -0.377 174.343 174.600 0.201 0.000 1.168 28 S CA -0.823 57.414 58.200 0.062 0.000 0.832 28 S CB 1.739 64.777 63.200 -0.271 0.000 1.166 28 S HN 0.650 nan 8.310 nan 0.000 0.493 29 Q N -0.333 119.547 119.800 0.132 0.000 2.475 29 Q HA -0.179 4.161 4.340 -0.000 0.000 0.280 29 Q C -0.758 175.370 176.000 0.213 0.000 1.234 29 Q CA 1.085 56.967 55.803 0.131 0.000 0.873 29 Q CB -2.050 26.750 28.738 0.104 0.000 1.256 29 Q HN 0.646 nan 8.270 nan 0.000 0.475 30 F N -2.607 117.404 119.950 0.102 0.000 2.575 30 F HA 0.896 5.423 4.527 -0.000 0.000 0.330 30 F C -0.083 175.867 175.800 0.249 0.000 1.056 30 F CA -1.102 56.939 58.000 0.069 0.000 0.964 30 F CB 1.537 40.414 39.000 -0.204 0.000 1.258 30 F HN 0.001 nan 8.300 nan 0.000 0.484 31 H N 1.061 120.379 119.070 0.414 0.000 3.129 31 H HA 0.307 4.863 4.556 -0.000 0.000 0.342 31 H C -3.095 172.489 175.328 0.426 0.000 1.092 31 H CA -1.361 54.914 56.048 0.379 0.000 1.310 31 H CB 3.070 32.974 29.762 0.236 0.000 1.932 31 H HN 0.521 nan 8.280 nan 0.000 0.507 32 P HA 0.152 nan 4.420 nan 0.000 0.274 32 P C -2.215 175.155 177.300 0.116 0.000 1.256 32 P CA -1.236 61.971 63.100 0.179 0.000 0.795 32 P CB 0.993 32.781 31.700 0.147 0.000 1.038 33 P HA -0.091 nan 4.420 nan 0.000 0.222 33 P C 0.250 177.529 177.300 -0.036 0.000 1.147 33 P CA 1.172 64.001 63.100 -0.452 0.000 0.790 33 P CB 0.026 31.090 31.700 -1.059 0.000 0.780 34 Q N 0.343 120.145 119.800 0.003 0.000 2.244 34 Q HA 0.379 4.719 4.340 -0.000 0.000 0.278 34 Q C 0.175 176.228 176.000 0.089 0.000 1.093 34 Q CA 0.895 56.708 55.803 0.017 0.000 0.916 34 Q CB -0.010 28.718 28.738 -0.016 0.000 1.159 34 Q HN 0.244 nan 8.270 nan 0.000 0.384 35 I N 0.953 121.538 120.570 0.025 0.000 3.066 35 I HA 0.355 4.525 4.170 -0.000 0.000 0.307 35 I C -1.394 174.689 176.117 -0.057 0.000 1.366 35 I CA -0.668 60.614 61.300 -0.030 0.000 0.972 35 I CB 2.229 40.078 38.000 -0.251 0.000 1.307 35 I HN 0.504 nan 8.210 nan 0.000 0.470 36 E N 4.867 125.024 120.200 -0.072 0.000 2.256 36 E HA 0.638 4.988 4.350 -0.000 0.000 0.268 36 E C -1.591 174.966 176.600 -0.072 0.000 0.877 36 E CA -0.538 55.828 56.400 -0.056 0.000 0.757 36 E CB 2.700 32.378 29.700 -0.038 0.000 1.183 36 E HN 0.335 nan 8.360 nan 0.000 0.418 37 I N 2.743 123.278 120.570 -0.059 0.000 2.619 37 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 37 I C -0.710 175.383 176.117 -0.039 0.000 1.100 37 I CA -0.629 60.637 61.300 -0.057 0.000 1.043 37 I CB 2.080 40.045 38.000 -0.059 0.000 1.239 37 I HN 0.494 nan 8.210 nan 0.000 0.420 38 E N 6.032 126.212 120.200 -0.034 0.000 2.343 38 E HA 0.490 4.840 4.350 -0.000 0.000 0.278 38 E C -2.029 174.558 176.600 -0.023 0.000 0.910 38 E CA -0.888 55.495 56.400 -0.027 0.000 0.757 38 E CB 2.487 32.175 29.700 -0.020 0.000 1.218 38 E HN 0.220 nan 8.360 nan 0.000 0.435 39 L N 2.625 123.832 121.223 -0.026 0.000 2.334 39 L HA 0.503 4.843 4.340 -0.000 0.000 0.277 39 L C -0.245 176.633 176.870 0.013 0.000 1.075 39 L CA -0.575 54.252 54.840 -0.022 0.000 0.804 39 L CB 0.985 43.007 42.059 -0.061 0.000 1.174 39 L HN 0.612 nan 8.230 nan 0.000 0.438 40 L N 2.878 124.130 121.223 0.047 0.000 2.341 40 L HA 0.603 4.943 4.340 -0.000 0.000 0.267 40 L C -0.298 176.636 176.870 0.107 0.000 1.009 40 L CA -0.836 54.039 54.840 0.058 0.000 0.819 40 L CB 2.163 44.243 42.059 0.034 0.000 1.323 40 L HN 0.493 nan 8.230 nan 0.000 0.425 41 K N 2.355 122.782 120.400 0.045 0.000 2.579 41 K HA 0.288 4.608 4.320 -0.000 0.000 0.250 41 K C -0.658 175.880 176.600 -0.103 0.000 0.952 41 K CA -0.474 55.770 56.287 -0.071 0.000 0.857 41 K CB 0.753 33.281 32.500 0.046 0.000 1.123 41 K HN 0.660 nan 8.250 nan 0.000 0.433 42 N N 3.161 121.765 118.700 -0.159 0.000 2.727 42 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 42 N C 0.568 176.052 175.510 -0.044 0.000 1.048 42 N CA 1.578 54.571 53.050 -0.095 0.000 0.714 42 N CB -1.240 37.194 38.487 -0.087 0.000 0.959 42 N HN 1.128 nan 8.380 nan 0.000 0.544 43 G N -2.172 106.612 108.800 -0.028 0.000 2.205 43 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.261 43 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.261 43 G C 0.133 175.030 174.900 -0.004 0.000 0.980 43 G CA 1.038 46.132 45.100 -0.009 0.000 0.632 43 G HN 0.425 nan 8.290 nan 0.000 0.533 44 K N 0.671 121.068 120.400 -0.005 0.000 2.182 44 K HA 0.546 4.866 4.320 -0.000 0.000 0.262 44 K C 0.313 176.919 176.600 0.010 0.000 0.957 44 K CA -0.917 55.371 56.287 0.001 0.000 0.842 44 K CB 1.479 33.979 32.500 0.000 0.000 1.099 44 K HN 0.346 nan 8.250 nan 0.000 0.438 45 K N 3.606 124.010 120.400 0.007 0.000 2.447 45 K HA 0.089 4.409 4.320 -0.000 0.000 0.281 45 K C -0.415 176.193 176.600 0.013 0.000 1.031 45 K CA 0.005 56.297 56.287 0.008 0.000 1.019 45 K CB 0.191 32.692 32.500 0.001 0.000 0.918 45 K HN 0.534 nan 8.250 nan 0.000 0.476 46 I N 7.612 128.194 120.570 0.019 0.000 2.416 46 I HA 0.150 4.320 4.170 -0.000 0.000 0.288 46 I C -1.728 174.391 176.117 0.004 0.000 1.051 46 I CA -2.184 59.130 61.300 0.022 0.000 1.375 46 I CB 0.947 38.966 38.000 0.033 0.000 1.407 46 I HN 0.643 nan 8.210 nan 0.000 0.516 47 P HA 0.255 nan 4.420 nan 0.000 0.282 47 P C -0.984 176.310 177.300 -0.010 0.000 1.249 47 P CA -0.478 62.620 63.100 -0.004 0.000 0.806 47 P CB 0.439 32.139 31.700 0.001 0.000 0.984 48 N N -0.650 118.040 118.700 -0.017 0.000 2.708 48 N HA -0.174 4.566 4.740 -0.000 0.000 0.255 48 N C 0.041 175.526 175.510 -0.041 0.000 1.046 48 N CA 0.594 53.630 53.050 -0.024 0.000 0.715 48 N CB -1.832 36.647 38.487 -0.014 0.000 0.895 48 N HN 0.537 nan 8.380 nan 0.000 0.545 49 I N -3.281 117.254 120.570 -0.058 0.000 2.797 49 I HA 0.485 4.655 4.170 -0.000 0.000 0.310 49 I C 0.518 176.551 176.117 -0.140 0.000 0.990 49 I CA -0.759 60.482 61.300 -0.099 0.000 1.228 49 I CB 1.228 39.169 38.000 -0.100 0.000 1.406 49 I HN 0.008 nan 8.210 nan 0.000 0.534 50 E N 3.838 123.880 120.200 -0.262 0.000 2.239 50 E HA 0.604 4.954 4.350 -0.000 0.000 0.261 50 E C -0.974 175.441 176.600 -0.307 0.000 1.016 50 E CA -0.992 55.217 56.400 -0.318 0.000 0.882 50 E CB 1.786 31.196 29.700 -0.482 0.000 1.190 50 E HN 0.519 nan 8.360 nan 0.000 0.415 51 M N 1.476 120.987 119.600 -0.149 0.000 2.322 51 M HA 0.184 4.664 4.480 -0.000 0.000 0.286 51 M C -0.286 176.055 176.300 0.068 0.000 1.111 51 M CA -0.659 54.629 55.300 -0.019 0.000 0.941 51 M CB 2.123 34.721 32.600 -0.003 0.000 1.671 51 M HN 0.644 nan 8.290 nan 0.000 0.470 52 S N 1.131 116.918 115.700 0.144 0.000 2.634 52 S HA 0.273 4.743 4.470 -0.000 0.000 0.254 52 S C -0.162 174.496 174.600 0.097 0.000 1.299 52 S CA -0.303 57.980 58.200 0.139 0.000 0.974 52 S CB 0.556 63.856 63.200 0.167 0.000 1.001 52 S HN 0.613 nan 8.310 nan 0.000 0.584 53 D N 0.438 120.885 120.400 0.079 0.000 2.345 53 D HA 0.292 4.932 4.640 -0.000 0.000 0.247 53 D C -0.322 176.006 176.300 0.047 0.000 1.108 53 D CA -0.276 53.754 54.000 0.050 0.000 0.894 53 D CB 0.646 41.462 40.800 0.027 0.000 1.203 53 D HN 0.466 nan 8.370 nan 0.000 0.430 54 L N 2.103 123.350 121.223 0.040 0.000 2.369 54 L HA 0.232 4.572 4.340 -0.000 0.000 0.279 54 L C 0.115 176.983 176.870 -0.003 0.000 1.108 54 L CA 0.649 55.513 54.840 0.041 0.000 0.852 54 L CB 0.394 42.481 42.059 0.048 0.000 1.169 54 L HN 0.198 nan 8.230 nan 0.000 0.452 55 S N 4.109 119.680 115.700 -0.216 0.000 2.837 55 S HA 0.902 5.372 4.470 -0.000 0.000 0.314 55 S C -1.023 173.214 174.600 -0.606 0.000 1.098 55 S CA -0.416 57.507 58.200 -0.461 0.000 0.903 55 S CB 0.935 63.759 63.200 -0.626 0.000 1.310 55 S HN 0.534 nan 8.310 nan 0.000 0.581 56 F N -0.412 119.126 119.950 -0.687 0.000 2.693 56 F HA 0.772 5.299 4.527 -0.000 0.000 0.309 56 F C -0.515 175.195 175.800 -0.152 0.000 1.129 56 F CA -0.954 56.739 58.000 -0.511 0.000 0.948 56 F CB 0.668 39.238 39.000 -0.717 0.000 1.315 56 F HN 0.472 nan 8.300 nan 0.000 0.447 57 S N 0.447 116.303 115.700 0.260 0.000 2.745 57 S HA 0.440 4.910 4.470 -0.000 0.000 0.292 57 S C 0.770 175.329 174.600 -0.069 0.000 1.127 57 S CA -0.871 57.404 58.200 0.126 0.000 1.007 57 S CB 1.589 64.863 63.200 0.123 0.000 1.165 57 S HN 0.804 nan 8.310 nan 0.000 0.544 58 K N 0.941 121.244 120.400 -0.161 0.000 2.107 58 K HA -0.211 4.109 4.320 -0.000 0.000 0.211 58 K C 1.004 177.299 176.600 -0.510 0.000 1.049 58 K CA 2.036 58.130 56.287 -0.322 0.000 0.927 58 K CB -0.414 31.975 32.500 -0.186 0.000 0.714 58 K HN 0.782 nan 8.250 nan 0.000 0.452 59 D N -1.998 118.229 120.400 -0.288 0.000 2.325 59 D HA -0.109 4.531 4.640 -0.000 0.000 0.234 59 D C -0.268 175.975 176.300 -0.095 0.000 1.122 59 D CA 0.034 53.917 54.000 -0.195 0.000 0.850 59 D CB -0.539 40.244 40.800 -0.028 0.000 0.921 59 D HN 0.444 nan 8.370 nan 0.000 0.513 60 W N -0.229 121.037 121.300 -0.056 0.000 1.628 60 W HA -0.297 4.363 4.660 -0.000 0.000 0.245 60 W C 0.307 176.665 176.519 -0.269 0.000 0.995 60 W CA 0.574 57.777 57.345 -0.236 0.000 0.424 60 W CB -2.464 26.848 29.460 -0.246 0.000 2.004 60 W HN 0.184 nan 8.180 nan 0.000 1.271 61 S N 0.643 116.365 115.700 0.036 0.000 2.580 61 S HA 0.581 5.051 4.470 -0.000 0.000 0.274 61 S C -0.287 174.227 174.600 -0.144 0.000 1.329 61 S CA -0.675 57.535 58.200 0.017 0.000 1.036 61 S CB 0.924 64.175 63.200 0.086 0.000 0.919 61 S HN 0.049 nan 8.310 nan 0.000 0.515 62 F N 1.942 121.697 119.950 -0.326 0.000 2.382 62 F HA 0.545 5.072 4.527 -0.000 0.000 0.331 62 F C 0.273 175.730 175.800 -0.572 0.000 1.121 62 F CA -0.318 57.327 58.000 -0.592 0.000 1.183 62 F CB 0.771 39.111 39.000 -1.099 0.000 1.207 62 F HN 0.763 nan 8.300 nan 0.000 0.555 63 Y N 1.115 121.367 120.300 -0.079 0.000 2.597 63 Y HA 0.838 5.388 4.550 -0.000 0.000 0.340 63 Y C -1.511 174.497 175.900 0.179 0.000 1.097 63 Y CA -2.027 56.092 58.100 0.032 0.000 1.037 63 Y CB 1.380 39.837 38.460 -0.005 0.000 1.305 63 Y HN 0.643 nan 8.280 nan 0.000 0.463 64 I N 1.965 122.817 120.570 0.470 0.000 2.897 64 I HA 0.563 4.733 4.170 -0.000 0.000 0.299 64 I C -2.385 173.971 176.117 0.397 0.000 1.527 64 I CA -1.091 60.442 61.300 0.388 0.000 0.979 64 I CB 2.356 40.522 38.000 0.276 0.000 1.360 64 I HN 0.873 nan 8.210 nan 0.000 0.495 65 L N 5.525 126.948 121.223 0.335 0.000 2.385 65 L HA 0.936 5.276 4.340 -0.000 0.000 0.273 65 L C -1.080 175.916 176.870 0.211 0.000 0.990 65 L CA -0.027 54.987 54.840 0.290 0.000 0.821 65 L CB 1.690 43.901 42.059 0.253 0.000 1.279 65 L HN 0.644 nan 8.230 nan 0.000 0.412 66 A N 3.135 126.041 122.820 0.143 0.000 2.342 66 A HA 0.850 5.169 4.320 -0.000 0.000 0.323 66 A C -1.357 176.268 177.584 0.068 0.000 1.125 66 A CA -0.260 51.812 52.037 0.059 0.000 0.785 66 A CB 0.605 19.605 19.000 -0.001 0.000 1.221 66 A HN 1.044 nan 8.150 nan 0.000 0.463 67 H N -1.397 117.633 119.070 -0.066 0.000 3.017 67 H HA 0.888 5.444 4.556 -0.000 0.000 0.346 67 H C -0.706 174.592 175.328 -0.049 0.000 1.286 67 H CA -0.320 55.673 56.048 -0.092 0.000 1.120 67 H CB 1.760 31.475 29.762 -0.077 0.000 1.860 67 H HN 0.647 nan 8.280 nan 0.000 0.542 68 T N -0.352 114.222 114.554 0.033 0.000 2.786 68 T HA 0.208 4.558 4.350 -0.000 0.000 0.316 68 T C -1.377 173.371 174.700 0.081 0.000 1.503 68 T CA -0.832 61.282 62.100 0.023 0.000 1.019 68 T CB 1.873 70.695 68.868 -0.076 0.000 1.415 68 T HN 0.776 nan 8.240 nan 0.000 0.496 69 E N 1.350 121.584 120.200 0.057 0.000 2.354 69 E HA 0.563 4.912 4.350 -0.000 0.000 0.269 69 E C -0.895 175.690 176.600 -0.024 0.000 1.036 69 E CA -0.373 55.944 56.400 -0.139 0.000 0.876 69 E CB 0.427 30.010 29.700 -0.195 0.000 1.009 69 E HN 0.426 nan 8.360 nan 0.000 0.416 70 F N 0.047 119.765 119.950 -0.386 0.000 2.713 70 F HA 0.502 5.028 4.527 -0.000 0.000 0.311 70 F C -1.680 173.944 175.800 -0.294 0.000 1.141 70 F CA -1.083 56.712 58.000 -0.342 0.000 0.939 70 F CB 1.303 39.976 39.000 -0.546 0.000 1.325 70 F HN 0.162 nan 8.300 nan 0.000 0.453 71 T N 3.853 118.085 114.554 -0.538 0.000 2.906 71 T HA 0.510 4.860 4.350 -0.000 0.000 0.302 71 T C -2.928 171.493 174.700 -0.465 0.000 1.002 71 T CA -1.089 60.689 62.100 -0.538 0.000 0.988 71 T CB 1.562 70.296 68.868 -0.224 0.000 0.972 71 T HN 0.503 nan 8.240 nan 0.000 0.447 72 P HA 0.370 nan 4.420 nan 0.000 0.275 72 P C -0.367 176.959 177.300 0.042 0.000 1.228 72 P CA -0.222 62.814 63.100 -0.108 0.000 0.786 72 P CB 0.735 32.443 31.700 0.013 0.000 0.927 73 T N -2.604 112.044 114.554 0.157 0.000 2.883 73 T HA 0.285 4.635 4.350 -0.000 0.000 0.296 73 T C 1.022 175.791 174.700 0.116 0.000 1.117 73 T CA -0.793 61.368 62.100 0.101 0.000 1.006 73 T CB 1.393 70.308 68.868 0.078 0.000 1.191 73 T HN 0.337 nan 8.240 nan 0.000 0.508 74 E N 0.531 120.774 120.200 0.071 0.000 2.160 74 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 74 E C 1.780 178.412 176.600 0.052 0.000 0.991 74 E CA 1.848 58.281 56.400 0.056 0.000 0.810 74 E CB -0.317 29.402 29.700 0.033 0.000 0.742 74 E HN 0.876 nan 8.360 nan 0.000 0.466 75 T N -1.642 112.939 114.554 0.046 0.000 3.014 75 T HA 0.023 4.373 4.350 -0.000 0.000 0.250 75 T C 0.537 175.244 174.700 0.012 0.000 1.060 75 T CA -0.356 61.760 62.100 0.027 0.000 1.040 75 T CB 0.182 69.057 68.868 0.013 0.000 0.971 75 T HN -0.157 nan 8.240 nan 0.000 0.497 76 D N 1.934 122.345 120.400 0.018 0.000 2.345 76 D HA 0.325 4.965 4.640 -0.000 0.000 0.247 76 D C -0.636 175.591 176.300 -0.121 0.000 1.108 76 D CA -0.067 53.878 54.000 -0.092 0.000 0.894 76 D CB 2.307 43.027 40.800 -0.133 0.000 1.203 76 D HN 0.168 nan 8.370 nan 0.000 0.430 77 V N 3.661 123.439 119.914 -0.226 0.000 2.417 77 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 77 V C -1.509 174.426 176.094 -0.266 0.000 1.024 77 V CA -0.461 61.775 62.300 -0.108 0.000 0.861 77 V CB 0.706 32.510 31.823 -0.033 0.000 0.985 77 V HN 0.333 nan 8.190 nan 0.000 0.436 78 Y N 4.628 125.071 120.300 0.238 0.000 2.409 78 Y HA 0.881 5.431 4.550 -0.000 0.000 0.339 78 Y C 0.432 176.419 175.900 0.144 0.000 1.033 78 Y CA 0.142 58.337 58.100 0.159 0.000 1.094 78 Y CB 2.237 40.767 38.460 0.116 0.000 1.210 78 Y HN 0.958 nan 8.280 nan 0.000 0.456 79 A N 0.763 123.714 122.820 0.219 0.000 2.588 79 A HA 0.724 5.044 4.320 -0.000 0.000 0.290 79 A C -1.825 175.801 177.584 0.071 0.000 1.136 79 A CA -0.745 51.377 52.037 0.141 0.000 0.681 79 A CB 1.168 20.229 19.000 0.101 0.000 1.282 79 A HN 0.822 nan 8.150 nan 0.000 0.421 80 c N 0.379 119.010 118.600 0.053 0.000 2.441 80 c HA 0.886 5.456 4.570 -0.000 0.000 0.318 80 c C -0.295 173.803 174.090 0.013 0.000 1.222 80 c CA -0.442 55.898 56.329 0.017 0.000 1.474 80 c CB 0.688 43.204 42.510 0.010 0.000 2.125 80 c HN 1.040 nan 8.230 nan 0.000 0.479 81 R N 4.111 124.609 120.500 -0.002 0.000 2.480 81 R HA 0.788 5.127 4.340 -0.000 0.000 0.306 81 R C -1.191 175.093 176.300 -0.028 0.000 0.958 81 R CA -0.384 55.712 56.100 -0.008 0.000 0.861 81 R CB 1.713 32.012 30.300 -0.003 0.000 1.171 81 R HN 0.869 nan 8.270 nan 0.000 0.445 82 V N 1.747 121.639 119.914 -0.037 0.000 2.823 82 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 82 V C -1.395 174.673 176.094 -0.043 0.000 1.072 82 V CA -0.784 61.478 62.300 -0.063 0.000 0.937 82 V CB 2.124 33.876 31.823 -0.119 0.000 1.013 82 V HN 0.840 nan 8.190 nan 0.000 0.430 83 K N 4.593 124.968 120.400 -0.041 0.000 2.345 83 K HA 0.587 4.906 4.320 -0.000 0.000 0.255 83 K C -1.227 175.395 176.600 0.037 0.000 0.934 83 K CA -0.636 55.646 56.287 -0.008 0.000 0.801 83 K CB 1.553 34.043 32.500 -0.016 0.000 1.137 83 K HN 0.977 nan 8.250 nan 0.000 0.424 84 H N 1.083 120.103 119.070 -0.083 0.000 3.064 84 H HA 0.042 4.598 4.556 -0.000 0.000 0.352 84 H C 0.832 176.140 175.328 -0.033 0.000 1.260 84 H CA -0.507 55.493 56.048 -0.079 0.000 1.160 84 H CB 1.728 31.418 29.762 -0.120 0.000 1.879 84 H HN 0.330 nan 8.280 nan 0.000 0.544 85 V N 0.966 120.556 119.914 -0.540 0.000 2.324 85 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 85 V C 2.192 178.211 176.094 -0.125 0.000 1.060 85 V CA 2.439 64.564 62.300 -0.291 0.000 1.042 85 V CB -1.760 29.891 31.823 -0.287 0.000 0.650 85 V HN 0.851 nan 8.190 nan 0.000 0.450 86 T N -2.437 112.089 114.554 -0.046 0.000 3.098 86 T HA 0.120 4.470 4.350 -0.000 0.000 0.266 86 T C 0.442 175.193 174.700 0.086 0.000 1.145 86 T CA 0.331 62.486 62.100 0.091 0.000 1.092 86 T CB -0.438 68.563 68.868 0.221 0.000 0.908 86 T HN 0.228 nan 8.240 nan 0.000 0.526 87 L N 2.250 123.516 121.223 0.072 0.000 2.282 87 L HA 0.435 4.775 4.340 -0.000 0.000 0.288 87 L C 1.296 178.180 176.870 0.022 0.000 1.033 87 L CA -0.742 54.129 54.840 0.051 0.000 0.807 87 L CB 1.763 43.855 42.059 0.056 0.000 1.209 87 L HN 0.143 nan 8.230 nan 0.000 0.423 88 K N 2.292 122.703 120.400 0.019 0.000 2.283 88 K HA -0.033 4.287 4.320 -0.000 0.000 0.202 88 K C -0.119 176.485 176.600 0.006 0.000 1.048 88 K CA 0.669 56.962 56.287 0.010 0.000 0.948 88 K CB 0.239 32.745 32.500 0.011 0.000 0.742 88 K HN 0.737 nan 8.250 nan 0.000 0.458 89 E N 0.349 120.554 120.200 0.009 0.000 2.423 89 E HA 0.358 4.708 4.350 -0.000 0.000 0.280 89 E C -3.125 173.479 176.600 0.007 0.000 1.030 89 E CA -2.504 53.899 56.400 0.005 0.000 0.812 89 E CB 1.129 30.832 29.700 0.006 0.000 1.313 89 E HN -0.281 nan 8.360 nan 0.000 0.456 90 P HA 0.013 nan 4.420 nan 0.000 0.267 90 P C -0.985 176.317 177.300 0.003 0.000 1.200 90 P CA -0.149 62.951 63.100 0.001 0.000 0.772 90 P CB 0.457 32.156 31.700 -0.003 0.000 0.855 91 K N 2.111 122.511 120.400 0.000 0.000 2.293 91 K HA 0.352 4.672 4.320 -0.000 0.000 0.267 91 K C -0.705 175.898 176.600 0.005 0.000 1.010 91 K CA -0.178 56.111 56.287 0.004 0.000 0.875 91 K CB 0.960 33.460 32.500 0.001 0.000 1.106 91 K HN 0.388 nan 8.250 nan 0.000 0.450 92 T N 2.303 116.865 114.554 0.014 0.000 2.823 92 T HA 0.421 4.771 4.350 -0.000 0.000 0.279 92 T C -0.646 174.074 174.700 0.033 0.000 0.998 92 T CA -0.537 61.576 62.100 0.021 0.000 0.994 92 T CB 1.532 70.413 68.868 0.021 0.000 0.960 92 T HN 0.180 nan 8.240 nan 0.000 0.448 93 V N 3.425 123.367 119.914 0.046 0.000 2.525 93 V HA 0.384 4.504 4.120 -0.000 0.000 0.299 93 V C 0.279 176.431 176.094 0.097 0.000 1.034 93 V CA -0.920 61.419 62.300 0.066 0.000 0.863 93 V CB 1.968 33.833 31.823 0.070 0.000 0.999 93 V HN 0.958 nan 8.190 nan 0.000 0.423 94 T N 3.869 118.485 114.554 0.104 0.000 2.910 94 T HA 0.207 4.557 4.350 -0.000 0.000 0.293 94 T C -0.411 174.416 174.700 0.211 0.000 1.015 94 T CA -0.075 62.112 62.100 0.144 0.000 1.094 94 T CB 0.665 69.592 68.868 0.098 0.000 0.968 94 T HN 0.671 nan 8.240 nan 0.000 0.521 95 W N 3.838 125.191 121.300 0.088 0.000 2.253 95 W HA 0.304 4.964 4.660 -0.000 0.000 0.322 95 W C -0.336 176.250 176.519 0.111 0.000 1.342 95 W CA -0.821 56.586 57.345 0.104 0.000 1.218 95 W CB 0.135 29.673 29.460 0.130 0.000 1.205 95 W HN 0.455 nan 8.180 nan 0.000 0.551 96 D N 5.309 125.535 120.400 -0.291 0.000 2.392 96 D HA 0.206 4.846 4.640 -0.000 0.000 0.228 96 D C 0.933 176.807 176.300 -0.710 0.000 1.074 96 D CA -0.389 53.367 54.000 -0.407 0.000 0.838 96 D CB 0.862 41.592 40.800 -0.117 0.000 1.067 96 D HN 0.578 nan 8.370 nan 0.000 0.511 97 R N 2.241 122.197 120.500 -0.906 0.000 2.397 97 R HA -0.076 4.264 4.340 -0.000 0.000 0.213 97 R C -0.007 176.179 176.300 -0.190 0.000 1.102 97 R CA 0.744 56.428 56.100 -0.695 0.000 1.040 97 R CB 0.275 30.246 30.300 -0.549 0.000 0.844 97 R HN 0.388 nan 8.270 nan 0.000 0.478 98 D N -0.927 119.398 120.400 -0.125 0.000 2.407 98 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 98 D C 0.812 177.129 176.300 0.030 0.000 1.083 98 D CA 0.239 54.224 54.000 -0.025 0.000 0.844 98 D CB 0.321 41.099 40.800 -0.036 0.000 0.967 98 D HN 0.020 nan 8.370 nan 0.000 0.506 99 M N 0.000 119.639 119.600 0.064 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.362 55.300 0.103 0.000 0.988 99 M CB 0.000 32.708 32.600 0.181 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411