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 2wh5_1_E DATA FIRST_RESID 9 DATA SEQUENCE QKQFQAAVSV IQNLPKNGSY RPSYEEMLRF YSYYKQATMG PCLVPRPGFW DATA SEQUENCE DPIGRYKWDA WNSLGKMSRE EAMSAYITEM KLVAQKVID 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.075 176.000 0.125 0.000 1.003 9 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 9 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 10 K N 0.811 121.264 120.400 0.088 0.000 2.284 10 K HA 0.151 4.471 4.320 -0.000 0.000 0.198 10 K C 1.650 178.299 176.600 0.083 0.000 1.048 10 K CA 1.094 57.426 56.287 0.076 0.000 0.987 10 K CB -0.368 32.159 32.500 0.045 0.000 0.800 10 K HN 0.399 nan 8.250 nan 0.000 0.486 11 Q N -1.118 118.739 119.800 0.094 0.000 2.061 11 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 11 Q C 1.991 178.076 176.000 0.141 0.000 0.984 11 Q CA 1.970 57.833 55.803 0.100 0.000 0.846 11 Q CB -0.305 28.493 28.738 0.101 0.000 0.902 11 Q HN 0.670 nan 8.270 nan 0.000 0.421 12 F N 1.196 121.167 119.950 0.035 0.000 2.069 12 F HA -0.316 4.211 4.527 -0.000 0.000 0.298 12 F C 2.514 178.318 175.800 0.006 0.000 1.113 12 F CA 1.816 59.831 58.000 0.026 0.000 1.214 12 F CB -0.552 38.427 39.000 -0.035 0.000 0.978 12 F HN -0.102 nan 8.300 nan 0.000 0.474 13 Q N 0.264 120.119 119.800 0.091 0.000 2.096 13 Q HA -0.274 4.066 4.340 -0.000 0.000 0.208 13 Q C 2.617 178.564 176.000 -0.088 0.000 0.993 13 Q CA 1.675 57.470 55.803 -0.014 0.000 0.862 13 Q CB -1.466 27.310 28.738 0.063 0.000 0.915 13 Q HN 0.693 nan 8.270 nan 0.000 0.416 14 A N 0.437 123.235 122.820 -0.037 0.000 1.855 14 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 14 A C 2.473 180.028 177.584 -0.049 0.000 1.191 14 A CA 1.884 53.903 52.037 -0.031 0.000 0.613 14 A CB -1.260 17.741 19.000 0.001 0.000 0.829 14 A HN 0.612 nan 8.150 nan 0.000 0.442 15 A N -0.455 122.346 122.820 -0.030 0.000 1.927 15 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 15 A C 2.239 179.811 177.584 -0.021 0.000 1.185 15 A CA 2.216 54.265 52.037 0.020 0.000 0.639 15 A CB -1.187 17.906 19.000 0.155 0.000 0.820 15 A HN 0.491 nan 8.150 nan 0.000 0.451 16 V N -0.712 119.087 119.914 -0.191 0.000 2.407 16 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 16 V C 2.785 178.801 176.094 -0.129 0.000 1.055 16 V CA 2.292 64.459 62.300 -0.223 0.000 1.049 16 V CB -0.733 30.846 31.823 -0.407 0.000 0.662 16 V HN 0.594 nan 8.190 nan 0.000 0.455 17 S N -0.467 115.172 115.700 -0.102 0.000 2.368 17 S HA -0.165 4.304 4.470 -0.000 0.000 0.225 17 S C 2.010 176.571 174.600 -0.066 0.000 1.030 17 S CA 1.534 59.692 58.200 -0.069 0.000 0.999 17 S CB -0.148 63.023 63.200 -0.049 0.000 0.844 17 S HN 0.377 nan 8.310 nan 0.000 0.459 18 V N 2.605 122.482 119.914 -0.062 0.000 2.255 18 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 18 V C 2.236 178.276 176.094 -0.091 0.000 1.051 18 V CA 1.499 63.761 62.300 -0.065 0.000 1.018 18 V CB -0.611 31.179 31.823 -0.056 0.000 0.641 18 V HN 0.454 nan 8.190 nan 0.000 0.445 19 I N -0.131 120.368 120.570 -0.119 0.000 2.264 19 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 19 I C 2.538 178.570 176.117 -0.141 0.000 1.111 19 I CA 1.751 62.946 61.300 -0.175 0.000 1.382 19 I CB -1.195 36.667 38.000 -0.230 0.000 1.060 19 I HN 0.490 nan 8.210 nan 0.000 0.418 20 Q N 0.092 119.822 119.800 -0.118 0.000 2.369 20 Q HA -0.064 4.276 4.340 -0.000 0.000 0.206 20 Q C 1.088 177.046 176.000 -0.071 0.000 0.963 20 Q CA 0.678 56.422 55.803 -0.098 0.000 0.894 20 Q CB 0.067 28.751 28.738 -0.090 0.000 0.965 20 Q HN 0.518 nan 8.270 nan 0.000 0.475 21 N N -0.268 118.392 118.700 -0.066 0.000 2.204 21 N HA 0.085 4.825 4.740 -0.000 0.000 0.219 21 N C -0.374 175.107 175.510 -0.048 0.000 1.151 21 N CA -0.006 53.014 53.050 -0.049 0.000 0.867 21 N CB 0.678 39.140 38.487 -0.041 0.000 1.043 21 N HN 0.080 nan 8.380 nan 0.000 0.516 22 L N 1.614 122.802 121.223 -0.060 0.000 2.475 22 L HA 0.293 4.633 4.340 -0.000 0.000 0.250 22 L C -1.639 175.208 176.870 -0.039 0.000 1.224 22 L CA -1.202 53.606 54.840 -0.052 0.000 0.821 22 L CB -0.676 41.343 42.059 -0.067 0.000 1.141 22 L HN 0.037 nan 8.230 nan 0.000 0.494 23 P HA 0.353 nan 4.420 nan 0.000 0.286 23 P C 0.056 177.342 177.300 -0.023 0.000 1.261 23 P CA -0.491 62.595 63.100 -0.023 0.000 0.821 23 P CB 0.575 32.266 31.700 -0.015 0.000 1.013 24 K N 1.137 121.524 120.400 -0.022 0.000 2.152 24 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 24 K C 0.734 177.321 176.600 -0.022 0.000 1.048 24 K CA 1.642 57.916 56.287 -0.022 0.000 0.933 24 K CB -0.867 31.622 32.500 -0.019 0.000 0.721 24 K HN 0.561 nan 8.250 nan 0.000 0.447 25 N N -1.513 117.176 118.700 -0.019 0.000 2.249 25 N HA 0.652 5.392 4.740 -0.000 0.000 0.296 25 N C -0.239 175.263 175.510 -0.013 0.000 1.051 25 N CA 0.155 53.193 53.050 -0.020 0.000 0.815 25 N CB 2.091 40.565 38.487 -0.021 0.000 1.487 25 N HN 0.434 nan 8.380 nan 0.000 0.475 26 G N -0.976 107.818 108.800 -0.010 0.000 2.782 26 G HA2 0.286 4.246 3.960 -0.000 0.000 0.304 26 G HA3 0.286 4.246 3.960 -0.000 0.000 0.304 26 G C 0.530 175.437 174.900 0.012 0.000 1.315 26 G CA -0.039 45.065 45.100 0.006 0.000 0.791 26 G HN 0.388 nan 8.290 nan 0.000 0.519 27 S N -1.573 114.149 115.700 0.037 0.000 2.387 27 S HA 0.046 4.516 4.470 -0.000 0.000 0.226 27 S C 0.803 175.453 174.600 0.083 0.000 1.026 27 S CA 0.890 59.118 58.200 0.046 0.000 0.972 27 S CB -0.334 62.895 63.200 0.049 0.000 0.814 27 S HN 0.613 nan 8.310 nan 0.000 0.477 28 Y N 2.650 122.935 120.300 -0.026 0.000 2.320 28 Y HA 0.572 5.122 4.550 -0.000 0.000 0.334 28 Y C 0.226 176.105 175.900 -0.035 0.000 1.055 28 Y CA -0.762 57.322 58.100 -0.028 0.000 1.143 28 Y CB 0.791 39.237 38.460 -0.022 0.000 1.193 28 Y HN 0.342 nan 8.280 nan 0.000 0.477 29 R N 6.217 126.268 120.500 -0.748 0.000 2.246 29 R HA 0.551 4.891 4.340 -0.000 0.000 0.332 29 R C -3.055 172.734 176.300 -0.851 0.000 0.974 29 R CA -2.056 53.691 56.100 -0.590 0.000 0.837 29 R CB -0.613 29.466 30.300 -0.368 0.000 1.145 29 R HN 0.596 nan 8.270 nan 0.000 0.467 30 P HA 0.134 nan 4.420 nan 0.000 0.271 30 P C 0.017 177.195 177.300 -0.202 0.000 1.216 30 P CA -0.192 62.811 63.100 -0.163 0.000 0.776 30 P CB 1.284 33.029 31.700 0.074 0.000 0.881 31 S N 2.235 117.868 115.700 -0.110 0.000 2.603 31 S HA 0.119 4.589 4.470 -0.000 0.000 0.268 31 S C 0.794 175.341 174.600 -0.088 0.000 1.317 31 S CA -0.145 57.953 58.200 -0.170 0.000 1.012 31 S CB 0.080 63.241 63.200 -0.065 0.000 0.926 31 S HN 0.285 nan 8.310 nan 0.000 0.539 32 Y N 1.195 121.480 120.300 -0.026 0.000 2.097 32 Y HA -0.129 4.421 4.550 -0.000 0.000 0.282 32 Y C 2.740 178.642 175.900 0.003 0.000 1.152 32 Y CA 1.832 59.909 58.100 -0.038 0.000 1.136 32 Y CB -1.308 37.092 38.460 -0.099 0.000 0.975 32 Y HN 0.972 nan 8.280 nan 0.000 0.498 33 E N 0.677 120.979 120.200 0.170 0.000 2.086 33 E HA -0.289 4.061 4.350 -0.000 0.000 0.200 33 E C 1.813 178.467 176.600 0.090 0.000 1.012 33 E CA 2.257 58.723 56.400 0.110 0.000 0.812 33 E CB -0.368 29.380 29.700 0.080 0.000 0.743 33 E HN 0.583 nan 8.360 nan 0.000 0.453 34 E N -0.281 119.977 120.200 0.096 0.000 2.051 34 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 34 E C 2.232 178.963 176.600 0.218 0.000 0.991 34 E CA 1.807 58.271 56.400 0.107 0.000 0.799 34 E CB -0.183 29.633 29.700 0.194 0.000 0.748 34 E HN 0.385 nan 8.360 nan 0.000 0.449 35 M N 0.218 119.971 119.600 0.255 0.000 2.108 35 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 35 M C 2.245 178.710 176.300 0.274 0.000 1.066 35 M CA 1.397 56.873 55.300 0.293 0.000 1.107 35 M CB -0.236 32.486 32.600 0.204 0.000 1.356 35 M HN 0.148 nan 8.290 nan 0.000 0.406 36 L N -0.837 120.503 121.223 0.195 0.000 2.141 36 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 36 L C 2.740 179.696 176.870 0.143 0.000 1.094 36 L CA 0.788 55.740 54.840 0.187 0.000 0.763 36 L CB -0.577 41.569 42.059 0.145 0.000 0.908 36 L HN 0.261 nan 8.230 nan 0.000 0.437 37 R N -0.270 120.260 120.500 0.050 0.000 2.070 37 R HA -0.133 4.207 4.340 -0.000 0.000 0.233 37 R C 2.233 178.550 176.300 0.028 0.000 1.137 37 R CA 1.553 57.595 56.100 -0.096 0.000 0.945 37 R CB -0.951 29.273 30.300 -0.127 0.000 0.845 37 R HN 0.238 nan 8.270 nan 0.000 0.430 38 F N -0.244 119.819 119.950 0.189 0.000 2.134 38 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 38 F C 2.427 178.464 175.800 0.396 0.000 1.097 38 F CA 1.168 59.322 58.000 0.258 0.000 1.264 38 F CB -0.948 38.120 39.000 0.114 0.000 1.001 38 F HN 0.053 nan 8.300 nan 0.000 0.479 39 Y N 1.069 121.570 120.300 0.336 0.000 2.114 39 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 39 Y C 2.817 178.795 175.900 0.129 0.000 1.143 39 Y CA 1.846 60.072 58.100 0.209 0.000 1.135 39 Y CB -0.861 37.677 38.460 0.130 0.000 0.980 39 Y HN 0.089 nan 8.280 nan 0.000 0.499 40 S N -0.800 114.931 115.700 0.052 0.000 2.368 40 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 40 S C 1.854 176.340 174.600 -0.191 0.000 1.030 40 S CA 1.457 59.565 58.200 -0.154 0.000 0.999 40 S CB -1.309 61.831 63.200 -0.101 0.000 0.844 40 S HN 0.523 nan 8.310 nan 0.000 0.459 41 Y N 0.573 120.944 120.300 0.119 0.000 2.200 41 Y HA 0.020 4.570 4.550 -0.000 0.000 0.290 41 Y C 2.482 178.442 175.900 0.100 0.000 1.137 41 Y CA 0.592 58.786 58.100 0.157 0.000 1.163 41 Y CB -1.233 37.427 38.460 0.332 0.000 0.988 41 Y HN 0.410 nan 8.280 nan 0.000 0.518 42 Y N 1.178 121.589 120.300 0.186 0.000 2.145 42 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 42 Y C 2.139 177.881 175.900 -0.264 0.000 1.145 42 Y CA 1.709 59.805 58.100 -0.006 0.000 1.148 42 Y CB -0.130 38.327 38.460 -0.006 0.000 0.981 42 Y HN -0.161 nan 8.280 nan 0.000 0.507 43 K N 0.118 120.182 120.400 -0.560 0.000 2.057 43 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 43 K C 2.077 178.231 176.600 -0.743 0.000 1.050 43 K CA 1.520 57.178 56.287 -1.048 0.000 0.935 43 K CB -0.579 30.632 32.500 -2.148 0.000 0.715 43 K HN 0.382 nan 8.250 nan 0.000 0.439 44 Q N 0.860 120.386 119.800 -0.456 0.000 2.050 44 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 44 Q C 1.925 177.839 176.000 -0.144 0.000 0.980 44 Q CA 2.015 57.780 55.803 -0.064 0.000 0.840 44 Q CB -0.365 28.414 28.738 0.069 0.000 0.898 44 Q HN 0.288 nan 8.270 nan 0.000 0.424 45 A N -0.598 122.072 122.820 -0.250 0.000 1.858 45 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 45 A C 2.303 179.648 177.584 -0.398 0.000 1.190 45 A CA 2.508 54.299 52.037 -0.410 0.000 0.617 45 A CB -1.295 17.260 19.000 -0.742 0.000 0.827 45 A HN 0.634 nan 8.150 nan 0.000 0.443 46 T N -3.502 110.776 114.554 -0.460 0.000 2.978 46 T HA 0.134 4.484 4.350 -0.000 0.000 0.262 46 T C 1.478 176.039 174.700 -0.230 0.000 1.063 46 T CA 1.386 63.252 62.100 -0.391 0.000 1.140 46 T CB -0.148 68.365 68.868 -0.591 0.000 0.886 46 T HN 0.348 nan 8.240 nan 0.000 0.470 47 M N 0.523 120.010 119.600 -0.189 0.000 2.300 47 M HA 0.425 4.905 4.480 -0.000 0.000 0.313 47 M C 1.251 177.608 176.300 0.095 0.000 0.988 47 M CA 0.054 55.345 55.300 -0.014 0.000 1.012 47 M CB 1.095 33.737 32.600 0.069 0.000 1.586 47 M HN 0.544 nan 8.290 nan 0.000 0.562 48 G N 1.860 110.696 108.800 0.059 0.000 2.642 48 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.231 48 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.231 48 G C -2.939 172.106 174.900 0.241 0.000 1.338 48 G CA -1.171 43.988 45.100 0.098 0.000 0.883 48 G HN 0.142 nan 8.290 nan 0.000 0.570 49 P HA 0.300 nan 4.420 nan 0.000 0.267 49 P C 0.511 177.727 177.300 -0.141 0.000 1.201 49 P CA -0.038 63.072 63.100 0.016 0.000 0.775 49 P CB 0.658 32.328 31.700 -0.049 0.000 0.854 50 C N 4.609 123.520 119.300 -0.649 0.000 2.619 50 C HA 0.176 4.636 4.460 -0.000 0.000 0.389 50 C C 1.196 175.823 174.990 -0.605 0.000 1.314 50 C CA 0.262 58.491 59.018 -1.314 0.000 1.678 50 C CB -2.512 24.026 27.740 -2.004 0.000 2.398 50 C HN 0.469 nan 8.230 nan 0.000 0.582 51 L N 6.452 127.458 121.223 -0.363 0.000 3.135 51 L HA 0.200 4.540 4.340 -0.000 0.000 0.279 51 L C 0.689 177.558 176.870 -0.002 0.000 1.200 51 L CA -0.095 54.677 54.840 -0.114 0.000 1.016 51 L CB 0.029 42.058 42.059 -0.051 0.000 1.391 51 L HN 0.680 nan 8.230 nan 0.000 0.588 52 V N -2.863 117.065 119.914 0.024 0.000 3.170 52 V HA 0.594 4.714 4.120 -0.000 0.000 0.309 52 V C -2.308 173.939 176.094 0.254 0.000 1.071 52 V CA -1.764 60.631 62.300 0.158 0.000 1.063 52 V CB 0.247 32.208 31.823 0.231 0.000 1.123 52 V HN -0.047 nan 8.190 nan 0.000 0.464 53 P HA 0.360 nan 4.420 nan 0.000 0.278 53 P C -0.755 176.389 177.300 -0.259 0.000 1.238 53 P CA -0.641 62.445 63.100 -0.022 0.000 0.794 53 P CB 0.479 32.157 31.700 -0.038 0.000 0.955 54 R N 3.366 123.401 120.500 -0.774 0.000 2.449 54 R HA 0.210 4.550 4.340 -0.000 0.000 0.296 54 R C -1.930 174.054 176.300 -0.528 0.000 1.047 54 R CA -1.166 54.147 56.100 -1.312 0.000 1.018 54 R CB -0.603 28.652 30.300 -1.740 0.000 0.962 54 R HN 0.360 nan 8.270 nan 0.000 0.428 55 P HA -0.014 nan 4.420 nan 0.000 0.270 55 P C -0.217 177.007 177.300 -0.126 0.000 1.221 55 P CA 0.007 63.038 63.100 -0.115 0.000 0.788 55 P CB 0.549 32.239 31.700 -0.016 0.000 0.904 56 G N -0.295 108.483 108.800 -0.036 0.000 2.543 56 G HA2 0.154 4.114 3.960 -0.000 0.000 0.267 56 G HA3 0.154 4.114 3.960 -0.000 0.000 0.267 56 G C 0.285 175.191 174.900 0.010 0.000 1.406 56 G CA -0.499 44.599 45.100 -0.003 0.000 1.048 56 G HN 0.482 nan 8.290 nan 0.000 0.548 57 F N -1.089 118.755 119.950 -0.176 0.000 2.234 57 F HA 0.034 4.561 4.527 -0.000 0.000 0.299 57 F C 1.798 177.377 175.800 -0.368 0.000 1.087 57 F CA 1.005 58.804 58.000 -0.335 0.000 1.340 57 F CB 0.047 38.744 39.000 -0.504 0.000 1.031 57 F HN 0.402 nan 8.300 nan 0.000 0.500 58 W N 0.232 121.567 121.300 0.059 0.000 3.180 58 W HA 0.062 4.722 4.660 -0.000 0.000 0.254 58 W C 0.502 176.970 176.519 -0.085 0.000 1.318 58 W CA -0.052 57.265 57.345 -0.046 0.000 1.608 58 W CB -0.045 29.463 29.460 0.080 0.000 1.124 58 W HN -0.080 nan 8.180 nan 0.000 0.694 59 D N -0.789 119.641 120.400 0.050 0.000 2.795 59 D HA 0.170 4.810 4.640 -0.000 0.000 0.335 59 D C -1.731 174.557 176.300 -0.020 0.000 1.262 59 D CA -2.336 51.685 54.000 0.035 0.000 0.885 59 D CB 0.570 41.409 40.800 0.065 0.000 1.047 59 D HN -0.173 nan 8.370 nan 0.000 0.500 60 P HA -0.143 nan 4.420 nan 0.000 0.216 60 P C 1.619 178.996 177.300 0.128 0.000 1.157 60 P CA 0.977 64.058 63.100 -0.032 0.000 0.880 60 P CB 0.450 32.133 31.700 -0.028 0.000 0.791 61 I N -0.910 119.717 120.570 0.095 0.000 2.252 61 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 61 I C 2.529 178.707 176.117 0.102 0.000 1.102 61 I CA 1.802 63.159 61.300 0.095 0.000 1.385 61 I CB -1.156 36.837 38.000 -0.012 0.000 1.064 61 I HN -0.022 nan 8.210 nan 0.000 0.414 62 G N 0.266 109.114 108.800 0.080 0.000 2.442 62 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 62 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 62 G C 1.839 176.838 174.900 0.165 0.000 1.141 62 G CA 0.506 45.672 45.100 0.111 0.000 0.763 62 G HN 0.267 nan 8.290 nan 0.000 0.554 63 R N -1.131 119.426 120.500 0.095 0.000 2.075 63 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 63 R C 2.310 178.683 176.300 0.122 0.000 1.126 63 R CA 1.185 57.319 56.100 0.058 0.000 0.963 63 R CB -0.390 29.852 30.300 -0.098 0.000 0.858 63 R HN 0.470 nan 8.270 nan 0.000 0.435 64 Y N 1.065 121.402 120.300 0.061 0.000 2.145 64 Y HA -0.190 4.359 4.550 -0.000 0.000 0.286 64 Y C 2.284 178.252 175.900 0.114 0.000 1.145 64 Y CA 1.533 59.664 58.100 0.053 0.000 1.148 64 Y CB -0.015 38.422 38.460 -0.038 0.000 0.981 64 Y HN -0.053 nan 8.280 nan 0.000 0.507 65 K N -1.507 119.044 120.400 0.252 0.000 2.097 65 K HA -0.260 4.059 4.320 -0.000 0.000 0.206 65 K C 1.975 178.865 176.600 0.484 0.000 1.049 65 K CA 1.809 58.199 56.287 0.172 0.000 0.933 65 K CB -0.639 31.715 32.500 -0.244 0.000 0.717 65 K HN 0.421 nan 8.250 nan 0.000 0.442 66 W N 2.799 124.262 121.300 0.272 0.000 2.379 66 W HA -0.159 4.501 4.660 -0.000 0.000 0.307 66 W C 1.429 178.064 176.519 0.193 0.000 1.200 66 W CA 1.402 58.916 57.345 0.281 0.000 1.297 66 W CB 0.036 29.584 29.460 0.147 0.000 1.140 66 W HN 0.028 nan 8.180 nan 0.000 0.507 67 D N 0.296 120.980 120.400 0.473 0.000 2.149 67 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 67 D C 2.242 178.603 176.300 0.102 0.000 0.990 67 D CA 1.954 56.106 54.000 0.253 0.000 0.839 67 D CB -0.986 39.937 40.800 0.206 0.000 0.948 67 D HN 0.258 nan 8.370 nan 0.000 0.460 68 A N 0.782 123.715 122.820 0.189 0.000 1.858 68 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 68 A C 2.143 179.821 177.584 0.157 0.000 1.190 68 A CA 1.518 53.657 52.037 0.169 0.000 0.617 68 A CB -1.195 17.949 19.000 0.239 0.000 0.827 68 A HN 0.359 nan 8.150 nan 0.000 0.443 69 W N 1.515 122.797 121.300 -0.030 0.000 2.332 69 W HA -0.218 4.442 4.660 -0.000 0.000 0.321 69 W C 1.835 178.182 176.519 -0.286 0.000 1.219 69 W CA 1.839 59.091 57.345 -0.156 0.000 1.277 69 W CB -1.123 28.251 29.460 -0.143 0.000 1.161 69 W HN 0.449 nan 8.180 nan 0.000 0.476 70 N N 0.354 118.764 118.700 -0.484 0.000 2.258 70 N HA -0.217 4.523 4.740 -0.000 0.000 0.187 70 N C 1.919 177.242 175.510 -0.311 0.000 1.012 70 N CA 2.418 55.041 53.050 -0.713 0.000 0.870 70 N CB -0.615 37.163 38.487 -1.182 0.000 0.977 70 N HN 0.176 nan 8.380 nan 0.000 0.434 71 S N -0.789 114.821 115.700 -0.151 0.000 2.507 71 S HA -0.012 4.458 4.470 -0.000 0.000 0.235 71 S C 1.718 176.293 174.600 -0.042 0.000 0.988 71 S CA 0.366 58.524 58.200 -0.069 0.000 0.944 71 S CB -0.401 62.786 63.200 -0.022 0.000 0.762 71 S HN 0.370 nan 8.310 nan 0.000 0.526 72 L N 0.805 122.011 121.223 -0.028 0.000 2.492 72 L HA 0.240 4.580 4.340 -0.000 0.000 0.223 72 L C 2.108 178.978 176.870 -0.000 0.000 1.132 72 L CA 0.275 55.126 54.840 0.018 0.000 0.850 72 L CB -1.353 40.755 42.059 0.081 0.000 0.966 72 L HN 0.621 nan 8.230 nan 0.000 0.454 73 G N 1.014 109.778 108.800 -0.060 0.000 2.622 73 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.307 73 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.307 73 G C 0.733 175.607 174.900 -0.044 0.000 1.226 73 G CA 0.331 45.390 45.100 -0.069 0.000 0.997 73 G HN 0.207 nan 8.290 nan 0.000 0.551 74 K N 0.913 121.299 120.400 -0.023 0.000 2.437 74 K HA 0.256 4.576 4.320 -0.000 0.000 0.198 74 K C 1.412 178.015 176.600 0.004 0.000 1.024 74 K CA -0.104 56.176 56.287 -0.013 0.000 1.148 74 K CB -0.152 32.339 32.500 -0.016 0.000 0.860 74 K HN 0.611 nan 8.250 nan 0.000 0.515 75 M N 2.375 121.986 119.600 0.020 0.000 2.226 75 M HA -0.096 4.384 4.480 -0.000 0.000 0.352 75 M C 0.113 176.423 176.300 0.018 0.000 1.226 75 M CA 0.552 55.870 55.300 0.031 0.000 0.943 75 M CB 0.436 33.076 32.600 0.066 0.000 1.805 75 M HN 0.157 nan 8.290 nan 0.000 0.465 76 S N 4.922 120.624 115.700 0.002 0.000 2.584 76 S HA 0.152 4.622 4.470 -0.000 0.000 0.270 76 S C 0.835 175.411 174.600 -0.040 0.000 1.346 76 S CA -0.478 57.710 58.200 -0.020 0.000 1.018 76 S CB 1.020 64.204 63.200 -0.026 0.000 0.899 76 S HN 0.906 nan 8.310 nan 0.000 0.542 77 R N 1.245 121.703 120.500 -0.070 0.000 2.073 77 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 77 R C 2.951 179.151 176.300 -0.166 0.000 1.134 77 R CA 1.695 57.716 56.100 -0.131 0.000 0.952 77 R CB -1.210 29.003 30.300 -0.146 0.000 0.850 77 R HN 0.937 nan 8.270 nan 0.000 0.433 78 E N 1.359 121.486 120.200 -0.122 0.000 2.070 78 E HA -0.293 4.057 4.350 -0.000 0.000 0.197 78 E C 1.708 178.246 176.600 -0.102 0.000 1.004 78 E CA 1.815 58.146 56.400 -0.115 0.000 0.805 78 E CB -0.645 29.012 29.700 -0.072 0.000 0.744 78 E HN 0.616 nan 8.360 nan 0.000 0.451 79 E N -0.713 119.445 120.200 -0.070 0.000 2.106 79 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 79 E C 2.352 178.916 176.600 -0.059 0.000 0.984 79 E CA 0.779 57.149 56.400 -0.049 0.000 0.806 79 E CB -0.179 29.510 29.700 -0.018 0.000 0.750 79 E HN 0.520 nan 8.360 nan 0.000 0.458 80 A N 0.663 123.456 122.820 -0.044 0.000 1.898 80 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 80 A C 2.138 179.682 177.584 -0.066 0.000 1.181 80 A CA 1.271 53.316 52.037 0.013 0.000 0.620 80 A CB -0.449 18.587 19.000 0.059 0.000 0.819 80 A HN 0.246 nan 8.150 nan 0.000 0.442 81 M N -0.590 118.883 119.600 -0.212 0.000 2.082 81 M HA -0.188 4.292 4.480 -0.000 0.000 0.258 81 M C 2.564 178.893 176.300 0.049 0.000 1.069 81 M CA 1.984 57.142 55.300 -0.238 0.000 1.102 81 M CB -0.279 32.062 32.600 -0.431 0.000 1.336 81 M HN 0.546 nan 8.290 nan 0.000 0.404 82 S N -0.052 115.627 115.700 -0.034 0.000 2.368 82 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 82 S C 1.889 176.445 174.600 -0.073 0.000 1.030 82 S CA 1.378 59.566 58.200 -0.021 0.000 0.999 82 S CB -0.185 62.988 63.200 -0.045 0.000 0.844 82 S HN 0.506 nan 8.310 nan 0.000 0.459 83 A N -0.601 122.084 122.820 -0.225 0.000 2.066 83 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 83 A C 1.895 179.153 177.584 -0.542 0.000 1.157 83 A CA 1.065 52.800 52.037 -0.504 0.000 0.670 83 A CB -0.841 17.581 19.000 -0.963 0.000 0.804 83 A HN 0.763 nan 8.150 nan 0.000 0.453 84 Y N 0.196 120.295 120.300 -0.334 0.000 2.220 84 Y HA -0.067 4.483 4.550 -0.000 0.000 0.291 84 Y C 1.933 177.886 175.900 0.090 0.000 1.129 84 Y CA 1.600 59.705 58.100 0.010 0.000 1.161 84 Y CB -0.091 38.586 38.460 0.362 0.000 0.997 84 Y HN 0.254 nan 8.280 nan 0.000 0.522 85 I N -0.859 119.855 120.570 0.240 0.000 2.252 85 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 85 I C 2.209 178.339 176.117 0.021 0.000 1.102 85 I CA 1.732 63.127 61.300 0.158 0.000 1.385 85 I CB -0.605 37.487 38.000 0.153 0.000 1.064 85 I HN 0.181 nan 8.210 nan 0.000 0.414 86 T N -0.100 114.427 114.554 -0.044 0.000 2.720 86 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 86 T C 1.793 176.426 174.700 -0.111 0.000 1.037 86 T CA 1.763 63.816 62.100 -0.078 0.000 1.144 86 T CB -0.201 68.604 68.868 -0.105 0.000 0.864 86 T HN 0.281 nan 8.240 nan 0.000 0.444 87 E N 0.842 120.919 120.200 -0.204 0.000 2.077 87 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 87 E C 2.069 178.553 176.600 -0.193 0.000 0.989 87 E CA 1.127 57.335 56.400 -0.320 0.000 0.800 87 E CB -0.384 28.936 29.700 -0.633 0.000 0.746 87 E HN 0.438 nan 8.360 nan 0.000 0.452 88 M N 0.525 120.115 119.600 -0.016 0.000 2.067 88 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 88 M C 1.837 178.178 176.300 0.068 0.000 1.069 88 M CA 1.938 57.347 55.300 0.182 0.000 1.117 88 M CB -0.098 32.575 32.600 0.120 0.000 1.334 88 M HN -0.054 nan 8.290 nan 0.000 0.407 89 K N -0.195 120.215 120.400 0.017 0.000 2.063 89 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 89 K C 1.987 178.575 176.600 -0.020 0.000 1.048 89 K CA 1.821 58.105 56.287 -0.005 0.000 0.928 89 K CB -0.727 31.767 32.500 -0.009 0.000 0.713 89 K HN 0.382 nan 8.250 nan 0.000 0.442 90 L N 0.828 122.033 121.223 -0.030 0.000 2.012 90 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 90 L C 2.027 178.872 176.870 -0.041 0.000 1.073 90 L CA 1.508 56.325 54.840 -0.037 0.000 0.748 90 L CB -0.176 41.853 42.059 -0.050 0.000 0.891 90 L HN -0.076 nan 8.230 nan 0.000 0.431 91 V N -0.191 119.712 119.914 -0.018 0.000 2.379 91 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 91 V C 2.780 178.787 176.094 -0.145 0.000 1.044 91 V CA 1.362 63.636 62.300 -0.045 0.000 1.036 91 V CB -1.150 30.751 31.823 0.130 0.000 0.664 91 V HN 0.589 nan 8.190 nan 0.000 0.453 92 A N -0.261 122.515 122.820 -0.075 0.000 1.948 92 A HA -0.356 3.964 4.320 -0.000 0.000 0.220 92 A C 2.172 179.687 177.584 -0.115 0.000 1.177 92 A CA 2.468 54.445 52.037 -0.100 0.000 0.636 92 A CB -0.561 18.409 19.000 -0.051 0.000 0.815 92 A HN 0.562 nan 8.150 nan 0.000 0.449 93 Q N -0.050 119.696 119.800 -0.090 0.000 2.050 93 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 93 Q C 1.934 177.874 176.000 -0.100 0.000 0.980 93 Q CA 2.258 58.016 55.803 -0.076 0.000 0.840 93 Q CB -0.254 28.454 28.738 -0.050 0.000 0.898 93 Q HN 0.693 nan 8.270 nan 0.000 0.424 94 K N -0.808 119.507 120.400 -0.141 0.000 2.001 94 K HA -0.159 4.161 4.320 -0.000 0.000 0.214 94 K C 2.041 178.506 176.600 -0.225 0.000 1.050 94 K CA 1.693 57.878 56.287 -0.169 0.000 0.934 94 K CB -0.565 31.804 32.500 -0.218 0.000 0.718 94 K HN 0.046 nan 8.250 nan 0.000 0.443 95 V N 2.127 121.807 119.914 -0.389 0.000 2.277 95 V HA -0.247 3.873 4.120 -0.000 0.000 0.253 95 V C 1.500 177.522 176.094 -0.120 0.000 1.067 95 V CA 1.630 63.754 62.300 -0.294 0.000 1.047 95 V CB -0.558 31.097 31.823 -0.280 0.000 0.649 95 V HN 0.311 nan 8.190 nan 0.000 0.447 96 I N 1.194 121.704 120.570 -0.100 0.000 2.566 96 I HA 0.135 4.305 4.170 -0.000 0.000 0.286 96 I C -0.238 175.854 176.117 -0.040 0.000 1.060 96 I CA 0.432 61.699 61.300 -0.056 0.000 2.222 96 I CB -0.943 37.028 38.000 -0.049 0.000 1.534 96 I HN 0.366 nan 8.210 nan 0.000 0.987 97 D N 0.000 120.383 120.400 -0.028 0.000 6.856 97 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 97 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 97 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 97 D HN 0.000 nan 8.370 nan 0.000 0.683