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 3l5t_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.327 177.300 0.045 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 2 M N 0.114 119.778 119.600 0.107 0.000 2.378 2 M HA 0.783 5.349 4.480 0.144 0.000 0.289 2 M C -1.776 174.673 176.300 0.248 0.000 1.136 2 M CA -0.650 54.733 55.300 0.139 0.000 0.917 2 M CB 2.907 35.552 32.600 0.075 0.000 1.669 2 M HN 0.260 nan 8.290 nan 0.000 0.461 3 F N 4.483 124.466 119.950 0.054 0.000 2.518 3 F HA 0.765 5.377 4.527 0.140 0.000 0.323 3 F C -1.858 173.980 175.800 0.063 0.000 1.129 3 F CA -1.154 56.873 58.000 0.046 0.000 0.920 3 F CB 1.360 40.353 39.000 -0.012 0.000 1.160 3 F HN 0.548 nan 8.300 nan 0.000 0.440 4 I N 7.167 127.337 120.570 -0.668 0.000 2.433 4 I HA 0.460 4.716 4.170 0.144 0.000 0.292 4 I C -0.804 174.803 176.117 -0.849 0.000 1.001 4 I CA -1.068 59.902 61.300 -0.550 0.000 1.119 4 I CB 1.441 39.294 38.000 -0.245 0.000 1.289 4 I HN 0.443 nan 8.210 nan 0.000 0.438 5 V N 3.257 122.824 119.914 -0.579 0.000 2.444 5 V HA 0.613 4.819 4.120 0.144 0.000 0.294 5 V C -0.375 175.600 176.094 -0.199 0.000 1.022 5 V CA -0.683 61.416 62.300 -0.335 0.000 0.850 5 V CB 1.698 33.470 31.823 -0.086 0.000 0.992 5 V HN 0.669 nan 8.190 nan 0.000 0.426 6 N N 2.668 121.286 118.700 -0.137 0.000 2.408 6 N HA 0.629 5.455 4.740 0.144 0.000 0.280 6 N C -0.571 174.922 175.510 -0.028 0.000 1.002 6 N CA -0.191 52.806 53.050 -0.089 0.000 0.907 6 N CB 2.283 40.726 38.487 -0.074 0.000 1.161 6 N HN 0.898 nan 8.380 nan 0.000 0.488 7 T N 0.010 114.553 114.554 -0.019 0.000 2.894 7 T HA 0.190 4.626 4.350 0.144 0.000 0.309 7 T C 0.292 174.988 174.700 -0.006 0.000 1.208 7 T CA -0.708 61.390 62.100 -0.003 0.000 1.016 7 T CB 0.779 69.645 68.868 -0.003 0.000 1.192 7 T HN 0.563 nan 8.240 nan 0.000 0.491 8 N N 2.052 120.750 118.700 -0.003 0.000 2.398 8 N HA 0.056 4.883 4.740 0.144 0.000 0.188 8 N C 0.432 175.933 175.510 -0.015 0.000 1.122 8 N CA -0.006 53.041 53.050 -0.004 0.000 0.866 8 N CB -0.341 38.148 38.487 0.004 0.000 0.970 8 N HN 0.318 nan 8.380 nan 0.000 0.462 9 V N 2.419 122.318 119.914 -0.025 0.000 2.673 9 V HA 0.110 4.316 4.120 0.144 0.000 0.303 9 V C -1.925 174.149 176.094 -0.034 0.000 1.046 9 V CA -0.937 61.340 62.300 -0.038 0.000 1.126 9 V CB 0.460 32.247 31.823 -0.061 0.000 0.934 9 V HN 0.153 nan 8.190 nan 0.000 0.487 10 P HA 0.152 nan 4.420 nan 0.000 0.272 10 P C 0.632 177.916 177.300 -0.027 0.000 1.223 10 P CA -0.286 62.800 63.100 -0.024 0.000 0.784 10 P CB 0.543 32.230 31.700 -0.022 0.000 0.923 11 R N 2.679 123.170 120.500 -0.014 0.000 2.105 11 R HA -0.180 4.246 4.340 0.144 0.000 0.239 11 R C 1.777 178.068 176.300 -0.015 0.000 1.135 11 R CA 1.880 57.975 56.100 -0.008 0.000 0.967 11 R CB -0.841 29.464 30.300 0.007 0.000 0.861 11 R HN 0.541 nan 8.270 nan 0.000 0.442 12 A N -0.334 122.477 122.820 -0.015 0.000 2.125 12 A HA -0.056 4.350 4.320 0.144 0.000 0.219 12 A C 1.847 179.413 177.584 -0.031 0.000 1.156 12 A CA 1.525 53.553 52.037 -0.016 0.000 0.671 12 A CB -0.094 18.899 19.000 -0.013 0.000 0.794 12 A HN 0.370 nan 8.150 nan 0.000 0.459 13 S N -0.713 114.959 115.700 -0.048 0.000 2.575 13 S HA 0.158 4.714 4.470 0.144 0.000 0.215 13 S C 0.385 174.914 174.600 -0.119 0.000 0.966 13 S CA -0.149 58.008 58.200 -0.072 0.000 0.911 13 S CB 0.067 63.224 63.200 -0.072 0.000 0.780 13 S HN 0.226 nan 8.310 nan 0.000 0.514 14 V N 5.471 125.316 119.914 -0.114 0.000 2.427 14 V HA 0.225 4.431 4.120 0.144 0.000 0.268 14 V C -1.925 174.112 176.094 -0.096 0.000 1.046 14 V CA -1.804 60.391 62.300 -0.176 0.000 0.970 14 V CB 0.299 32.066 31.823 -0.093 0.000 1.001 14 V HN 0.216 nan 8.190 nan 0.000 0.476 15 P HA 0.234 nan 4.420 nan 0.000 0.278 15 P C -0.597 176.738 177.300 0.060 0.000 1.238 15 P CA -0.615 62.473 63.100 -0.020 0.000 0.794 15 P CB 0.741 32.425 31.700 -0.026 0.000 0.955 16 D N 0.981 121.413 120.400 0.053 0.000 2.533 16 D HA 0.228 4.954 4.640 0.144 0.000 0.236 16 D C 1.626 177.984 176.300 0.097 0.000 1.137 16 D CA 1.971 56.014 54.000 0.071 0.000 0.867 16 D CB -0.114 40.714 40.800 0.047 0.000 1.170 16 D HN 0.726 nan 8.370 nan 0.000 0.474 17 G N 1.861 110.729 108.800 0.113 0.000 2.194 17 G HA2 -0.350 3.696 3.960 0.144 0.000 0.236 17 G HA3 -0.350 3.696 3.960 0.144 0.000 0.236 17 G C 0.880 175.876 174.900 0.160 0.000 0.987 17 G CA 0.160 45.326 45.100 0.110 0.000 0.635 17 G HN 0.462 nan 8.290 nan 0.000 0.520 18 F N 1.352 121.322 119.950 0.033 0.000 2.102 18 F HA 0.179 4.794 4.527 0.147 0.000 0.298 18 F C 2.538 178.371 175.800 0.055 0.000 1.105 18 F CA 2.108 60.133 58.000 0.042 0.000 1.239 18 F CB -0.447 38.580 39.000 0.046 0.000 0.991 18 F HN 0.194 nan 8.300 nan 0.000 0.474 19 L N -0.850 120.379 121.223 0.011 0.000 2.083 19 L HA -0.246 4.180 4.340 0.144 0.000 0.209 19 L C 2.498 179.321 176.870 -0.079 0.000 1.083 19 L CA 1.528 56.319 54.840 -0.081 0.000 0.752 19 L CB -0.901 41.177 42.059 0.032 0.000 0.899 19 L HN 0.094 nan 8.230 nan 0.000 0.433 20 S N -0.693 114.993 115.700 -0.023 0.000 2.368 20 S HA -0.218 4.339 4.470 0.144 0.000 0.224 20 S C 1.855 176.428 174.600 -0.044 0.000 1.029 20 S CA 1.286 59.475 58.200 -0.018 0.000 0.988 20 S CB -0.106 63.099 63.200 0.009 0.000 0.838 20 S HN 0.425 nan 8.310 nan 0.000 0.462 21 E N 1.083 121.252 120.200 -0.052 0.000 2.072 21 E HA -0.105 4.331 4.350 0.144 0.000 0.191 21 E C 1.979 178.506 176.600 -0.121 0.000 0.985 21 E CA 0.805 57.171 56.400 -0.057 0.000 0.801 21 E CB -0.156 29.540 29.700 -0.007 0.000 0.750 21 E HN 0.399 nan 8.360 nan 0.000 0.452 22 L N 0.443 121.528 121.223 -0.229 0.000 2.012 22 L HA -0.208 4.218 4.340 0.144 0.000 0.210 22 L C 2.676 179.455 176.870 -0.150 0.000 1.073 22 L CA 1.716 56.405 54.840 -0.251 0.000 0.748 22 L CB -0.620 41.239 42.059 -0.334 0.000 0.891 22 L HN 0.244 nan 8.230 nan 0.000 0.431 23 T N -0.952 113.542 114.554 -0.100 0.000 2.684 23 T HA -0.265 4.171 4.350 0.144 0.000 0.267 23 T C 1.885 176.549 174.700 -0.060 0.000 1.036 23 T CA 1.547 63.612 62.100 -0.057 0.000 1.148 23 T CB -0.201 68.649 68.868 -0.030 0.000 0.863 23 T HN 0.398 nan 8.240 nan 0.000 0.436 24 Q N 0.126 119.891 119.800 -0.057 0.000 2.123 24 Q HA -0.021 4.406 4.340 0.144 0.000 0.199 24 Q C 2.693 178.662 176.000 -0.052 0.000 0.966 24 Q CA 0.764 56.538 55.803 -0.048 0.000 0.845 24 Q CB -0.025 28.692 28.738 -0.036 0.000 0.907 24 Q HN 0.389 nan 8.270 nan 0.000 0.439 25 Q N 0.371 120.132 119.800 -0.064 0.000 2.172 25 Q HA -0.050 4.376 4.340 0.144 0.000 0.200 25 Q C 2.108 178.066 176.000 -0.070 0.000 0.964 25 Q CA 0.957 56.723 55.803 -0.060 0.000 0.855 25 Q CB 0.003 28.700 28.738 -0.069 0.000 0.918 25 Q HN 0.421 nan 8.270 nan 0.000 0.444 26 L N 0.001 121.161 121.223 -0.106 0.000 2.109 26 L HA -0.093 4.333 4.340 0.144 0.000 0.207 26 L C 2.390 179.217 176.870 -0.072 0.000 1.086 26 L CA 0.816 55.583 54.840 -0.122 0.000 0.760 26 L CB -0.528 41.434 42.059 -0.162 0.000 0.910 26 L HN 0.100 nan 8.230 nan 0.000 0.437 27 A N -0.550 122.234 122.820 -0.059 0.000 1.883 27 A HA -0.242 4.164 4.320 0.144 0.000 0.217 27 A C 2.246 179.810 177.584 -0.034 0.000 1.186 27 A CA 1.408 53.415 52.037 -0.050 0.000 0.624 27 A CB -0.393 18.571 19.000 -0.060 0.000 0.822 27 A HN 0.369 nan 8.150 nan 0.000 0.444 28 Q N -0.566 119.218 119.800 -0.028 0.000 2.050 28 Q HA -0.131 4.296 4.340 0.144 0.000 0.202 28 Q C 2.435 178.445 176.000 0.016 0.000 0.980 28 Q CA 1.855 57.651 55.803 -0.012 0.000 0.840 28 Q CB -0.813 27.916 28.738 -0.013 0.000 0.898 28 Q HN 0.661 nan 8.270 nan 0.000 0.424 29 A N 0.674 123.520 122.820 0.042 0.000 1.968 29 A HA -0.104 4.302 4.320 0.144 0.000 0.217 29 A C 2.186 179.899 177.584 0.216 0.000 1.169 29 A CA 1.951 54.068 52.037 0.133 0.000 0.638 29 A CB -0.538 18.587 19.000 0.208 0.000 0.812 29 A HN 0.521 nan 8.150 nan 0.000 0.446 30 T N -4.821 109.809 114.554 0.126 0.000 3.065 30 T HA 0.383 4.819 4.350 0.144 0.000 0.252 30 T C 1.446 176.186 174.700 0.066 0.000 1.099 30 T CA 1.131 63.305 62.100 0.124 0.000 1.063 30 T CB 0.055 68.927 68.868 0.005 0.000 0.948 30 T HN 1.650 nan 8.240 nan 0.000 0.506 31 G N 1.486 110.305 108.800 0.032 0.000 2.148 31 G HA2 -0.215 3.832 3.960 0.144 0.000 0.254 31 G HA3 -0.215 3.832 3.960 0.144 0.000 0.254 31 G C -0.024 174.867 174.900 -0.014 0.000 0.981 31 G CA 0.130 45.234 45.100 0.005 0.000 0.670 31 G HN 0.596 nan 8.290 nan 0.000 0.528 32 K N 0.483 120.871 120.400 -0.019 0.000 2.123 32 K HA 0.530 4.937 4.320 0.144 0.000 0.259 32 K C -2.505 174.022 176.600 -0.122 0.000 0.960 32 K CA -2.203 54.062 56.287 -0.036 0.000 0.872 32 K CB 1.446 33.965 32.500 0.030 0.000 1.079 32 K HN -0.006 nan 8.250 nan 0.000 0.440 33 P HA 0.045 nan 4.420 nan 0.000 0.269 33 P C -1.826 175.307 177.300 -0.277 0.000 1.209 33 P CA -1.037 61.840 63.100 -0.371 0.000 0.776 33 P CB 0.161 31.447 31.700 -0.690 0.000 0.876 34 P HA -0.190 nan 4.420 nan 0.000 0.222 34 P C 1.166 178.430 177.300 -0.059 0.000 1.147 34 P CA 1.386 64.432 63.100 -0.090 0.000 0.790 34 P CB -0.137 31.522 31.700 -0.068 0.000 0.780 35 Q N -1.462 118.274 119.800 -0.106 0.000 2.436 35 Q HA -0.142 4.284 4.340 0.144 0.000 0.209 35 Q C 1.017 177.122 176.000 0.174 0.000 0.965 35 Q CA 1.185 56.991 55.803 0.005 0.000 0.910 35 Q CB -0.791 27.940 28.738 -0.012 0.000 0.980 35 Q HN 0.271 nan 8.270 nan 0.000 0.491 36 Y N 0.662 120.919 120.300 -0.071 0.000 2.500 36 Y HA 0.279 4.897 4.550 0.113 0.000 0.270 36 Y C 1.035 176.880 175.900 -0.092 0.000 1.134 36 Y CA -1.267 56.760 58.100 -0.122 0.000 1.293 36 Y CB 0.506 38.860 38.460 -0.176 0.000 1.063 36 Y HN 0.002 nan 8.280 nan 0.000 0.534 37 I N 0.957 121.582 120.570 0.093 0.000 2.342 37 I HA 0.380 4.636 4.170 0.144 0.000 0.291 37 I C 0.386 176.535 176.117 0.054 0.000 1.010 37 I CA -0.752 60.578 61.300 0.049 0.000 1.308 37 I CB 0.618 38.626 38.000 0.014 0.000 1.400 37 I HN -0.094 nan 8.210 nan 0.000 0.488 38 A N 6.941 129.797 122.820 0.060 0.000 2.337 38 A HA 0.801 5.207 4.320 0.144 0.000 0.329 38 A C -0.626 177.016 177.584 0.096 0.000 1.146 38 A CA -0.471 51.607 52.037 0.067 0.000 0.800 38 A CB 1.508 20.544 19.000 0.059 0.000 1.220 38 A HN 0.457 nan 8.150 nan 0.000 0.472 39 V N 2.290 122.261 119.914 0.096 0.000 2.789 39 V HA 0.507 4.713 4.120 0.144 0.000 0.311 39 V C -0.641 175.547 176.094 0.158 0.000 1.073 39 V CA -0.467 61.915 62.300 0.136 0.000 0.921 39 V CB 1.999 33.883 31.823 0.101 0.000 1.009 39 V HN 1.022 nan 8.190 nan 0.000 0.426 40 H N 2.403 121.477 119.070 0.006 0.000 2.934 40 H HA 0.724 5.367 4.556 0.146 0.000 0.340 40 H C -2.095 173.220 175.328 -0.022 0.000 1.008 40 H CA -0.488 55.553 56.048 -0.011 0.000 1.317 40 H CB 2.125 31.867 29.762 -0.034 0.000 1.670 40 H HN 0.464 nan 8.280 nan 0.000 0.516 41 V N 6.192 126.178 119.914 0.120 0.000 2.487 41 V HA 0.257 4.463 4.120 0.144 0.000 0.298 41 V C -0.465 175.620 176.094 -0.014 0.000 1.028 41 V CA -0.721 61.604 62.300 0.041 0.000 0.860 41 V CB 1.679 33.635 31.823 0.222 0.000 0.991 41 V HN 0.535 nan 8.190 nan 0.000 0.427 42 V N 7.297 127.145 119.914 -0.110 0.000 2.305 42 V HA 0.394 4.600 4.120 0.144 0.000 0.275 42 V C -2.157 173.918 176.094 -0.033 0.000 1.020 42 V CA -1.387 60.864 62.300 -0.083 0.000 0.811 42 V CB 1.434 33.151 31.823 -0.177 0.000 1.031 42 V HN 0.698 nan 8.190 nan 0.000 0.439 43 P HA 0.345 nan 4.420 nan 0.000 0.282 43 P C -0.204 177.094 177.300 -0.003 0.000 1.287 43 P CA -0.027 63.072 63.100 -0.003 0.000 0.792 43 P CB 0.747 32.448 31.700 0.002 0.000 1.163 44 D N -2.747 117.649 120.400 -0.006 0.000 2.945 44 D HA -0.114 4.613 4.640 0.144 0.000 0.225 44 D C -0.120 176.180 176.300 -0.000 0.000 1.158 44 D CA 1.039 55.037 54.000 -0.002 0.000 0.805 44 D CB -0.820 39.981 40.800 0.002 0.000 1.098 44 D HN 0.390 nan 8.370 nan 0.000 0.426 45 Q N 0.044 119.843 119.800 -0.001 0.000 2.299 45 Q HA 0.367 4.793 4.340 0.144 0.000 0.246 45 Q C 0.356 176.360 176.000 0.007 0.000 0.935 45 Q CA -0.622 55.182 55.803 0.002 0.000 0.887 45 Q CB 1.215 29.952 28.738 -0.002 0.000 1.223 45 Q HN 0.233 nan 8.270 nan 0.000 0.439 46 L N 4.784 126.013 121.223 0.009 0.000 2.312 46 L HA 0.283 4.709 4.340 0.144 0.000 0.287 46 L C -0.553 176.327 176.870 0.017 0.000 1.091 46 L CA 0.605 55.452 54.840 0.012 0.000 0.846 46 L CB -0.484 41.581 42.059 0.010 0.000 1.219 46 L HN 0.590 nan 8.230 nan 0.000 0.439 47 M N 3.574 123.189 119.600 0.024 0.000 2.622 47 M HA 0.951 5.517 4.480 0.144 0.000 0.276 47 M C -1.226 175.103 176.300 0.047 0.000 1.265 47 M CA -0.858 54.464 55.300 0.036 0.000 0.850 47 M CB 1.983 34.612 32.600 0.048 0.000 1.720 47 M HN 0.360 nan 8.290 nan 0.000 0.465 48 A N 1.079 123.935 122.820 0.059 0.000 2.498 48 A HA 0.911 5.317 4.320 0.144 0.000 0.298 48 A C -2.248 175.409 177.584 0.121 0.000 1.075 48 A CA -0.522 51.562 52.037 0.077 0.000 0.714 48 A CB 1.938 20.966 19.000 0.045 0.000 1.299 48 A HN 0.799 nan 8.150 nan 0.000 0.407 49 F N 1.299 121.234 119.950 -0.024 0.000 2.539 49 F HA 0.550 5.162 4.527 0.143 0.000 0.328 49 F C 0.979 176.758 175.800 -0.034 0.000 1.148 49 F CA 0.336 58.309 58.000 -0.043 0.000 0.940 49 F CB 1.849 40.791 39.000 -0.097 0.000 1.194 49 F HN 1.516 nan 8.300 nan 0.000 0.438 50 G N 3.196 112.021 108.800 0.042 0.000 2.179 50 G HA2 0.024 4.071 3.960 0.144 0.000 0.257 50 G HA3 0.024 4.071 3.960 0.144 0.000 0.257 50 G C 1.120 176.059 174.900 0.064 0.000 1.010 50 G CA 0.705 45.855 45.100 0.083 0.000 0.736 50 G HN 2.221 nan 8.290 nan 0.000 0.513 51 G N -1.987 106.840 108.800 0.043 0.000 2.179 51 G HA2 0.060 4.106 3.960 0.144 0.000 0.260 51 G HA3 0.060 4.106 3.960 0.144 0.000 0.260 51 G C 0.528 175.454 174.900 0.043 0.000 0.977 51 G CA 1.485 46.605 45.100 0.034 0.000 0.641 51 G HN 2.302 nan 8.290 nan 0.000 0.533 52 S N -0.358 115.381 115.700 0.066 0.000 2.537 52 S HA 0.690 5.246 4.470 0.144 0.000 0.301 52 S C 1.069 175.702 174.600 0.055 0.000 1.092 52 S CA 0.750 58.981 58.200 0.052 0.000 1.048 52 S CB 1.747 64.975 63.200 0.048 0.000 1.053 52 S HN 1.400 nan 8.310 nan 0.000 0.501 53 S N 2.402 118.121 115.700 0.033 0.000 2.583 53 S HA 0.294 4.850 4.470 0.144 0.000 0.239 53 S C 0.144 174.751 174.600 0.011 0.000 0.966 53 S CA -0.573 57.643 58.200 0.027 0.000 0.973 53 S CB -0.202 63.009 63.200 0.019 0.000 0.794 53 S HN 0.705 nan 8.310 nan 0.000 0.463 54 E N 3.035 123.237 120.200 0.004 0.000 2.425 54 E HA 0.217 4.654 4.350 0.144 0.000 0.258 54 E C -2.522 174.061 176.600 -0.029 0.000 1.151 54 E CA -1.906 54.483 56.400 -0.017 0.000 0.958 54 E CB -0.263 29.419 29.700 -0.029 0.000 0.968 54 E HN 0.212 nan 8.360 nan 0.000 0.451 55 P HA -0.064 nan 4.420 nan 0.000 0.262 55 P C -0.499 176.752 177.300 -0.082 0.000 1.182 55 P CA 0.324 63.393 63.100 -0.052 0.000 0.761 55 P CB 0.279 31.944 31.700 -0.058 0.000 0.795 56 C N 1.156 120.419 119.300 -0.061 0.000 3.332 56 C HA 0.953 5.499 4.460 0.144 0.000 0.329 56 C C -1.152 173.824 174.990 -0.023 0.000 1.434 56 C CA -1.035 57.929 59.018 -0.091 0.000 1.314 56 C CB 1.221 28.938 27.740 -0.038 0.000 1.664 56 C HN 0.660 nan 8.230 nan 0.000 0.457 57 A N 0.769 123.586 122.820 -0.004 0.000 2.520 57 A HA 0.829 5.235 4.320 0.144 0.000 0.298 57 A C -1.577 176.067 177.584 0.101 0.000 1.051 57 A CA -0.457 51.606 52.037 0.043 0.000 0.690 57 A CB 1.041 20.068 19.000 0.046 0.000 1.281 57 A HN 1.090 nan 8.150 nan 0.000 0.402 58 L N 1.491 122.768 121.223 0.090 0.000 2.325 58 L HA 0.587 5.013 4.340 0.144 0.000 0.281 58 L C -0.788 176.097 176.870 0.025 0.000 1.004 58 L CA -0.510 54.400 54.840 0.116 0.000 0.823 58 L CB 1.560 43.687 42.059 0.114 0.000 1.236 58 L HN 0.796 nan 8.230 nan 0.000 0.415 59 C N 0.844 120.158 119.300 0.024 0.000 2.848 59 C HA 0.823 5.369 4.460 0.144 0.000 0.317 59 C C 0.043 174.984 174.990 -0.081 0.000 1.260 59 C CA -0.683 58.272 59.018 -0.104 0.000 1.656 59 C CB 2.174 29.897 27.740 -0.028 0.000 2.174 59 C HN 0.794 nan 8.230 nan 0.000 0.479 60 S N 0.590 116.205 115.700 -0.141 0.000 2.541 60 S HA 0.764 5.320 4.470 0.144 0.000 0.280 60 S C -1.475 173.175 174.600 0.083 0.000 1.112 60 S CA -0.405 57.799 58.200 0.007 0.000 0.925 60 S CB 1.653 64.953 63.200 0.166 0.000 1.067 60 S HN 0.611 nan 8.310 nan 0.000 0.479 61 L N 3.281 124.552 121.223 0.080 0.000 2.376 61 L HA 0.610 5.036 4.340 0.144 0.000 0.275 61 L C -1.606 175.354 176.870 0.150 0.000 0.987 61 L CA -0.162 54.808 54.840 0.217 0.000 0.828 61 L CB 0.997 43.179 42.059 0.206 0.000 1.249 61 L HN 0.733 nan 8.230 nan 0.000 0.409 62 H N 2.466 121.650 119.070 0.191 0.000 2.457 62 H HA 0.815 5.458 4.556 0.145 0.000 0.335 62 H C -0.721 174.664 175.328 0.094 0.000 1.115 62 H CA -0.319 55.828 56.048 0.166 0.000 1.219 62 H CB 1.890 31.689 29.762 0.062 0.000 1.471 62 H HN 0.576 nan 8.280 nan 0.000 0.491 63 S N 2.267 118.083 115.700 0.192 0.000 2.533 63 S HA 0.399 4.955 4.470 0.144 0.000 0.271 63 S C -0.954 173.691 174.600 0.075 0.000 1.143 63 S CA -0.797 57.457 58.200 0.091 0.000 0.891 63 S CB 0.698 63.936 63.200 0.063 0.000 1.105 63 S HN 0.562 nan 8.310 nan 0.000 0.468 64 I N 4.620 125.193 120.570 0.005 0.000 2.329 64 I HA 0.449 4.705 4.170 0.144 0.000 0.295 64 I C 1.189 177.312 176.117 0.009 0.000 1.109 64 I CA 0.765 62.064 61.300 -0.002 0.000 1.297 64 I CB -0.455 37.498 38.000 -0.077 0.000 1.433 64 I HN 1.021 nan 8.210 nan 0.000 0.509 65 G N 5.713 114.537 108.800 0.040 0.000 2.750 65 G HA2 -0.252 3.794 3.960 0.144 0.000 0.228 65 G HA3 -0.252 3.794 3.960 0.144 0.000 0.228 65 G C 0.347 175.285 174.900 0.064 0.000 1.367 65 G CA -0.481 44.644 45.100 0.042 0.000 0.871 65 G HN 0.609 nan 8.290 nan 0.000 0.560 66 K N -2.309 118.129 120.400 0.063 0.000 3.209 66 K HA -0.173 4.233 4.320 0.144 0.000 0.289 66 K C 0.465 177.164 176.600 0.165 0.000 1.191 66 K CA 1.726 58.075 56.287 0.104 0.000 0.851 66 K CB -1.693 30.892 32.500 0.142 0.000 1.242 66 K HN 0.902 nan 8.250 nan 0.000 0.480 67 I N 0.333 120.965 120.570 0.103 0.000 2.433 67 I HA 0.680 4.936 4.170 0.144 0.000 0.292 67 I C 0.992 177.106 176.117 -0.005 0.000 1.001 67 I CA -0.079 61.274 61.300 0.087 0.000 1.119 67 I CB 1.580 39.644 38.000 0.106 0.000 1.289 67 I HN 0.270 nan 8.210 nan 0.000 0.438 68 G N 3.103 111.854 108.800 -0.081 0.000 2.349 68 G HA2 0.403 4.449 3.960 0.144 0.000 0.294 68 G HA3 0.403 4.449 3.960 0.144 0.000 0.294 68 G C 0.394 175.205 174.900 -0.147 0.000 1.380 68 G CA -0.113 44.931 45.100 -0.094 0.000 0.811 68 G HN 0.702 nan 8.290 nan 0.000 0.519 69 G N 0.207 108.941 108.800 -0.111 0.000 2.628 69 G HA2 0.110 4.156 3.960 0.144 0.000 0.217 69 G HA3 0.110 4.156 3.960 0.144 0.000 0.217 69 G C 2.064 176.873 174.900 -0.151 0.000 1.240 69 G CA 2.961 47.994 45.100 -0.112 0.000 0.792 69 G HN 1.713 nan 8.290 nan 0.000 0.593 70 A N -0.172 122.560 122.820 -0.146 0.000 1.930 70 A HA -0.007 4.399 4.320 0.144 0.000 0.217 70 A C 2.376 179.805 177.584 -0.259 0.000 1.175 70 A CA 1.920 53.859 52.037 -0.162 0.000 0.627 70 A CB -0.403 18.520 19.000 -0.127 0.000 0.815 70 A HN 0.509 nan 8.150 nan 0.000 0.443 71 Q N -0.240 119.366 119.800 -0.323 0.000 2.084 71 Q HA -0.172 4.254 4.340 0.144 0.000 0.202 71 Q C 1.715 177.196 176.000 -0.865 0.000 0.978 71 Q CA 1.513 56.971 55.803 -0.576 0.000 0.844 71 Q CB -0.216 28.236 28.738 -0.477 0.000 0.898 71 Q HN 0.617 nan 8.270 nan 0.000 0.426 72 N N 0.443 118.788 118.700 -0.591 0.000 2.216 72 N HA -0.082 4.745 4.740 0.144 0.000 0.183 72 N C 1.500 176.773 175.510 -0.395 0.000 1.017 72 N CA 0.937 53.577 53.050 -0.682 0.000 0.861 72 N CB -0.115 37.929 38.487 -0.737 0.000 0.986 72 N HN 0.190 nan 8.380 nan 0.000 0.428 73 R N 0.070 120.415 120.500 -0.258 0.000 2.096 73 R HA -0.003 4.424 4.340 0.144 0.000 0.235 73 R C 2.208 178.442 176.300 -0.110 0.000 1.127 73 R CA 1.076 57.103 56.100 -0.121 0.000 0.968 73 R CB -0.354 29.887 30.300 -0.097 0.000 0.861 73 R HN 0.142 nan 8.270 nan 0.000 0.440 74 S N -0.092 115.479 115.700 -0.215 0.000 2.368 74 S HA -0.134 4.423 4.470 0.144 0.000 0.224 74 S C 1.717 176.276 174.600 -0.068 0.000 1.029 74 S CA 0.982 59.076 58.200 -0.176 0.000 0.988 74 S CB -0.167 62.870 63.200 -0.272 0.000 0.838 74 S HN 0.274 nan 8.310 nan 0.000 0.462 75 Y N 2.081 122.345 120.300 -0.060 0.000 2.165 75 Y HA -0.033 4.604 4.550 0.146 0.000 0.286 75 Y C 3.049 178.998 175.900 0.082 0.000 1.155 75 Y CA 0.908 59.010 58.100 0.004 0.000 1.164 75 Y CB -1.234 37.253 38.460 0.046 0.000 0.978 75 Y HN 0.236 nan 8.280 nan 0.000 0.513 76 S N -0.332 115.532 115.700 0.273 0.000 2.368 76 S HA -0.193 4.363 4.470 0.144 0.000 0.225 76 S C 2.080 176.762 174.600 0.136 0.000 1.030 76 S CA 1.373 59.723 58.200 0.250 0.000 0.999 76 S CB -0.221 63.118 63.200 0.232 0.000 0.844 76 S HN 0.406 nan 8.310 nan 0.000 0.459 77 K N 0.705 121.155 120.400 0.083 0.000 2.057 77 K HA -0.102 4.304 4.320 0.144 0.000 0.207 77 K C 2.169 178.799 176.600 0.049 0.000 1.049 77 K CA 1.124 57.441 56.287 0.050 0.000 0.931 77 K CB -0.273 32.238 32.500 0.020 0.000 0.714 77 K HN 0.226 nan 8.250 nan 0.000 0.440 78 L N 1.414 122.670 121.223 0.055 0.000 1.994 78 L HA -0.151 4.275 4.340 0.144 0.000 0.208 78 L C 1.936 178.820 176.870 0.023 0.000 1.071 78 L CA 1.645 56.507 54.840 0.037 0.000 0.745 78 L CB -0.408 41.679 42.059 0.047 0.000 0.892 78 L HN 0.205 nan 8.230 nan 0.000 0.431 79 L N -1.658 119.581 121.223 0.027 0.000 2.072 79 L HA -0.199 4.227 4.340 0.144 0.000 0.205 79 L C 2.598 179.512 176.870 0.075 0.000 1.079 79 L CA 1.067 55.903 54.840 -0.006 0.000 0.752 79 L CB -0.715 41.311 42.059 -0.054 0.000 0.906 79 L HN 0.358 nan 8.230 nan 0.000 0.436 80 C N 0.170 119.523 119.300 0.088 0.000 2.425 80 C HA -0.102 4.444 4.460 0.144 0.000 0.277 80 C C 2.901 177.926 174.990 0.057 0.000 1.280 80 C CA 0.895 59.958 59.018 0.075 0.000 1.744 80 C CB -1.522 26.256 27.740 0.064 0.000 1.989 80 C HN 0.709 nan 8.230 nan 0.000 0.491 81 G N 0.274 109.104 108.800 0.050 0.000 2.421 81 G HA2 -0.169 3.877 3.960 0.144 0.000 0.216 81 G HA3 -0.169 3.877 3.960 0.144 0.000 0.216 81 G C 1.564 176.499 174.900 0.058 0.000 1.171 81 G CA 0.608 45.733 45.100 0.042 0.000 0.775 81 G HN 0.519 nan 8.290 nan 0.000 0.543 82 L N -0.111 121.160 121.223 0.079 0.000 2.056 82 L HA 0.036 4.462 4.340 0.144 0.000 0.207 82 L C 2.897 179.879 176.870 0.186 0.000 1.078 82 L CA 0.498 55.421 54.840 0.137 0.000 0.749 82 L CB -0.321 41.822 42.059 0.139 0.000 0.901 82 L HN 0.183 nan 8.230 nan 0.000 0.433 83 L N -0.666 120.658 121.223 0.170 0.000 2.093 83 L HA -0.174 4.252 4.340 0.144 0.000 0.208 83 L C 2.815 179.711 176.870 0.045 0.000 1.085 83 L CA 1.040 55.964 54.840 0.140 0.000 0.755 83 L CB -0.686 41.456 42.059 0.138 0.000 0.904 83 L HN 0.243 nan 8.230 nan 0.000 0.435 84 A N -0.166 122.675 122.820 0.035 0.000 1.872 84 A HA -0.225 4.181 4.320 0.144 0.000 0.214 84 A C 2.279 179.862 177.584 -0.001 0.000 1.187 84 A CA 1.618 53.657 52.037 0.002 0.000 0.614 84 A CB -0.421 18.580 19.000 0.001 0.000 0.826 84 A HN 0.443 nan 8.150 nan 0.000 0.442 85 E N -0.848 119.364 120.200 0.019 0.000 2.047 85 E HA -0.196 4.240 4.350 0.144 0.000 0.191 85 E C 2.127 178.726 176.600 -0.001 0.000 0.987 85 E CA 0.956 57.365 56.400 0.015 0.000 0.799 85 E CB -0.001 29.720 29.700 0.036 0.000 0.752 85 E HN 0.317 nan 8.360 nan 0.000 0.449 86 R N -0.202 120.299 120.500 0.001 0.000 2.112 86 R HA 0.132 4.558 4.340 0.144 0.000 0.216 86 R C 2.092 178.280 176.300 -0.187 0.000 1.080 86 R CA 0.616 56.671 56.100 -0.074 0.000 0.996 86 R CB -0.109 30.162 30.300 -0.048 0.000 0.902 86 R HN 0.297 nan 8.270 nan 0.000 0.449 87 L N 0.049 121.170 121.223 -0.170 0.000 2.766 87 L HA 0.315 4.741 4.340 0.144 0.000 0.242 87 L C 0.050 176.860 176.870 -0.100 0.000 1.136 87 L CA -0.186 54.546 54.840 -0.180 0.000 0.933 87 L CB 0.297 42.236 42.059 -0.202 0.000 1.241 87 L HN 0.051 nan 8.230 nan 0.000 0.522 88 R N 0.854 121.312 120.500 -0.069 0.000 3.531 88 R HA -0.143 4.283 4.340 0.144 0.000 0.280 88 R C -0.327 175.939 176.300 -0.056 0.000 1.130 88 R CA 0.565 56.634 56.100 -0.053 0.000 0.757 88 R CB -2.158 28.110 30.300 -0.052 0.000 1.218 88 R HN 0.326 nan 8.270 nan 0.000 0.454 89 I N 0.538 121.076 120.570 -0.054 0.000 2.331 89 I HA 0.096 4.352 4.170 0.144 0.000 0.292 89 I C 1.118 177.191 176.117 -0.074 0.000 0.998 89 I CA -0.258 61.002 61.300 -0.067 0.000 1.267 89 I CB 1.759 39.724 38.000 -0.058 0.000 1.386 89 I HN 0.018 nan 8.210 nan 0.000 0.476 90 S N 7.150 122.788 115.700 -0.103 0.000 2.549 90 S HA 0.175 4.731 4.470 0.144 0.000 0.283 90 S C -1.476 173.044 174.600 -0.133 0.000 1.320 90 S CA -1.060 57.075 58.200 -0.108 0.000 1.058 90 S CB 0.884 64.010 63.200 -0.124 0.000 0.882 90 S HN 0.369 nan 8.310 nan 0.000 0.498 91 P HA -0.106 nan 4.420 nan 0.000 0.218 91 P C 0.597 177.821 177.300 -0.127 0.000 1.148 91 P CA 1.038 64.094 63.100 -0.073 0.000 0.822 91 P CB -0.057 31.627 31.700 -0.026 0.000 0.784 92 D N -1.464 118.839 120.400 -0.162 0.000 2.336 92 D HA -0.072 4.654 4.640 0.144 0.000 0.229 92 D C 0.943 176.932 176.300 -0.518 0.000 1.061 92 D CA 0.343 54.220 54.000 -0.205 0.000 0.875 92 D CB -0.553 40.178 40.800 -0.114 0.000 0.904 92 D HN 0.164 nan 8.370 nan 0.000 0.525 93 R N -0.052 120.049 120.500 -0.665 0.000 2.662 93 R HA 0.322 4.748 4.340 0.144 0.000 0.396 93 R C -0.824 174.920 176.300 -0.927 0.000 1.096 93 R CA -0.257 55.052 56.100 -1.318 0.000 1.081 93 R CB 1.469 31.286 30.300 -0.806 0.000 1.382 93 R HN -0.005 nan 8.270 nan 0.000 0.580 94 V N 1.283 120.886 119.914 -0.519 0.000 2.540 94 V HA 0.386 4.593 4.120 0.144 0.000 0.302 94 V C -0.995 175.114 176.094 0.025 0.000 1.035 94 V CA -0.848 61.364 62.300 -0.147 0.000 0.873 94 V CB 1.764 33.572 31.823 -0.026 0.000 0.992 94 V HN 0.071 nan 8.190 nan 0.000 0.428 95 Y N 4.303 124.734 120.300 0.218 0.000 2.429 95 Y HA 0.698 5.334 4.550 0.143 0.000 0.342 95 Y C 0.031 175.970 175.900 0.065 0.000 1.004 95 Y CA -1.613 56.585 58.100 0.164 0.000 1.075 95 Y CB 1.904 40.462 38.460 0.164 0.000 1.214 95 Y HN 0.426 nan 8.280 nan 0.000 0.455 96 I N 3.836 124.512 120.570 0.177 0.000 2.439 96 I HA 0.297 4.553 4.170 0.144 0.000 0.285 96 I C -0.819 175.118 176.117 -0.301 0.000 1.021 96 I CA -0.826 60.426 61.300 -0.081 0.000 1.091 96 I CB 1.367 39.270 38.000 -0.162 0.000 1.242 96 I HN 0.480 nan 8.210 nan 0.000 0.439 97 N N 5.655 124.182 118.700 -0.288 0.000 2.434 97 N HA 0.311 5.137 4.740 0.144 0.000 0.272 97 N C -1.184 173.977 175.510 -0.582 0.000 1.040 97 N CA -0.199 52.616 53.050 -0.391 0.000 0.956 97 N CB 1.006 39.321 38.487 -0.287 0.000 1.108 97 N HN 0.331 nan 8.380 nan 0.000 0.481 98 Y N 1.730 121.837 120.300 -0.321 0.000 2.330 98 Y HA 0.322 4.957 4.550 0.142 0.000 0.336 98 Y C -0.400 175.218 175.900 -0.470 0.000 1.036 98 Y CA -0.468 57.493 58.100 -0.232 0.000 1.125 98 Y CB 0.829 39.255 38.460 -0.056 0.000 1.194 98 Y HN 0.372 nan 8.280 nan 0.000 0.469 99 Y N 1.362 121.640 120.300 -0.037 0.000 2.326 99 Y HA 0.219 4.856 4.550 0.145 0.000 0.329 99 Y C -0.429 175.493 175.900 0.036 0.000 0.973 99 Y CA -1.408 56.655 58.100 -0.062 0.000 1.162 99 Y CB 1.324 39.630 38.460 -0.257 0.000 1.147 99 Y HN 0.501 nan 8.280 nan 0.000 0.456 100 D N 4.363 124.869 120.400 0.175 0.000 2.393 100 D HA 0.163 4.889 4.640 0.144 0.000 0.232 100 D C -0.519 175.872 176.300 0.151 0.000 1.192 100 D CA -0.112 53.973 54.000 0.141 0.000 0.882 100 D CB 0.541 41.396 40.800 0.092 0.000 1.038 100 D HN 0.298 nan 8.370 nan 0.000 0.499 101 M N 2.864 122.557 119.600 0.155 0.000 2.216 101 M HA 0.177 4.744 4.480 0.144 0.000 0.356 101 M C 0.517 176.877 176.300 0.099 0.000 1.205 101 M CA -0.518 54.868 55.300 0.143 0.000 1.122 101 M CB 0.738 33.429 32.600 0.153 0.000 1.571 101 M HN 0.318 nan 8.290 nan 0.000 0.464 102 N N 1.486 120.242 118.700 0.093 0.000 2.520 102 N HA 0.181 5.007 4.740 0.144 0.000 0.273 102 N C 0.627 176.192 175.510 0.091 0.000 1.155 102 N CA 0.214 53.311 53.050 0.078 0.000 0.967 102 N CB 1.331 39.860 38.487 0.070 0.000 1.092 102 N HN 0.738 nan 8.380 nan 0.000 0.457 103 A N 3.908 126.783 122.820 0.091 0.000 2.024 103 A HA -0.132 4.274 4.320 0.144 0.000 0.220 103 A C 1.964 179.642 177.584 0.157 0.000 1.164 103 A CA 1.944 54.065 52.037 0.139 0.000 0.643 103 A CB -0.593 18.485 19.000 0.131 0.000 0.806 103 A HN 0.786 nan 8.150 nan 0.000 0.451 104 A N -0.471 122.411 122.820 0.103 0.000 2.119 104 A HA -0.053 4.353 4.320 0.144 0.000 0.217 104 A C 1.439 179.066 177.584 0.072 0.000 1.153 104 A CA 1.199 53.283 52.037 0.078 0.000 0.692 104 A CB -0.528 18.505 19.000 0.056 0.000 0.799 104 A HN 0.702 nan 8.150 nan 0.000 0.458 105 N N -0.816 117.936 118.700 0.086 0.000 2.238 105 N HA 0.259 5.085 4.740 0.144 0.000 0.222 105 N C -1.139 174.424 175.510 0.088 0.000 1.133 105 N CA -0.173 52.920 53.050 0.073 0.000 0.854 105 N CB 1.177 39.705 38.487 0.069 0.000 1.041 105 N HN 0.132 nan 8.380 nan 0.000 0.510 106 V N 0.910 120.907 119.914 0.139 0.000 2.407 106 V HA 0.514 4.720 4.120 0.144 0.000 0.291 106 V C 0.486 176.688 176.094 0.179 0.000 1.018 106 V CA -0.965 61.450 62.300 0.192 0.000 0.842 106 V CB 1.327 33.332 31.823 0.304 0.000 0.996 106 V HN 0.106 nan 8.190 nan 0.000 0.426 107 G N 3.139 112.002 108.800 0.104 0.000 2.400 107 G HA2 0.584 4.630 3.960 0.144 0.000 0.301 107 G HA3 0.584 4.630 3.960 0.144 0.000 0.301 107 G C -1.547 173.420 174.900 0.112 0.000 1.154 107 G CA -0.448 44.672 45.100 0.035 0.000 0.852 107 G HN 0.867 nan 8.290 nan 0.000 0.511 108 W N 2.113 123.260 121.300 -0.255 0.000 3.953 108 W HA 0.376 5.062 4.660 0.043 0.000 0.286 108 W C -0.122 176.247 176.519 -0.250 0.000 1.256 108 W CA -0.793 56.414 57.345 -0.230 0.000 1.244 108 W CB 0.436 29.728 29.460 -0.281 0.000 1.262 108 W HN 0.821 nan 8.180 nan 0.000 0.522 109 N N 5.277 123.388 118.700 -0.981 0.000 2.725 109 N HA -0.299 4.527 4.740 0.144 0.000 0.251 109 N C 0.200 175.375 175.510 -0.557 0.000 1.031 109 N CA 1.398 53.823 53.050 -1.042 0.000 0.720 109 N CB -0.731 36.586 38.487 -1.951 0.000 0.930 109 N HN 0.780 nan 8.380 nan 0.000 0.543 110 N N -1.850 116.640 118.700 -0.350 0.000 2.948 110 N HA -0.165 4.662 4.740 0.144 0.000 0.239 110 N C -0.436 174.965 175.510 -0.182 0.000 0.954 110 N CA 1.471 54.387 53.050 -0.224 0.000 0.941 110 N CB -1.217 37.147 38.487 -0.205 0.000 1.101 110 N HN 0.601 nan 8.380 nan 0.000 0.579 111 S N -1.751 113.826 115.700 -0.204 0.000 2.973 111 S HA 0.753 5.309 4.470 0.144 0.000 0.317 111 S C -0.524 173.979 174.600 -0.161 0.000 1.196 111 S CA 0.363 58.471 58.200 -0.152 0.000 0.894 111 S CB 1.479 64.595 63.200 -0.140 0.000 1.292 111 S HN 0.355 nan 8.310 nan 0.000 0.614 112 T N -1.044 113.423 114.554 -0.145 0.000 2.883 112 T HA 0.652 5.089 4.350 0.144 0.000 0.284 112 T C -0.172 174.398 174.700 -0.217 0.000 1.041 112 T CA -0.419 61.587 62.100 -0.158 0.000 1.007 112 T CB 0.552 69.406 68.868 -0.023 0.000 1.220 112 T HN 0.337 nan 8.240 nan 0.000 0.552 113 F N 0.827 120.817 119.950 0.067 0.000 2.797 113 F HA 0.540 5.143 4.527 0.127 0.000 0.302 113 F C 1.788 177.603 175.800 0.024 0.000 1.130 113 F CA -0.261 57.761 58.000 0.036 0.000 1.387 113 F CB -0.596 38.394 39.000 -0.018 0.000 1.107 113 F HN 0.808 nan 8.300 nan 0.000 0.577 114 A N 0.000 122.908 122.820 0.146 0.000 2.254 114 A HA 0.000 4.406 4.320 0.144 0.000 0.244 114 A CA 0.000 52.094 52.037 0.096 0.000 0.836 114 A CB 0.000 19.041 19.000 0.068 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486