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_B 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 0.000 176.039 176.000 0.064 0.000 1.003 9 Q CA 0.000 55.873 55.803 0.117 0.000 1.022 9 Q CB 0.000 28.820 28.738 0.136 0.000 1.108 10 K N 0.417 120.851 120.400 0.057 0.000 2.569 10 K HA 0.021 4.341 4.320 -0.000 0.000 0.193 10 K C 1.407 178.048 176.600 0.068 0.000 1.026 10 K CA 1.354 57.681 56.287 0.067 0.000 1.093 10 K CB -0.594 31.930 32.500 0.040 0.000 0.849 10 K HN 0.539 nan 8.250 nan 0.000 0.509 11 Q N -1.021 118.828 119.800 0.081 0.000 2.096 11 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 11 Q C 1.865 177.937 176.000 0.120 0.000 0.982 11 Q CA 1.746 57.601 55.803 0.087 0.000 0.850 11 Q CB -0.478 28.316 28.738 0.093 0.000 0.901 11 Q HN 0.740 nan 8.270 nan 0.000 0.422 12 F N 1.755 121.719 119.950 0.023 0.000 2.095 12 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 12 F C 2.104 177.900 175.800 -0.007 0.000 1.104 12 F CA 1.872 59.878 58.000 0.010 0.000 1.232 12 F CB -0.148 38.823 39.000 -0.048 0.000 0.987 12 F HN 0.024 nan 8.300 nan 0.000 0.475 13 Q N -0.007 119.727 119.800 -0.110 0.000 2.119 13 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 13 Q C 2.484 178.388 176.000 -0.160 0.000 0.972 13 Q CA 1.403 57.088 55.803 -0.196 0.000 0.847 13 Q CB -0.507 28.210 28.738 -0.035 0.000 0.903 13 Q HN 0.550 nan 8.270 nan 0.000 0.433 14 A N 1.188 123.963 122.820 -0.074 0.000 1.902 14 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 14 A C 2.312 179.867 177.584 -0.049 0.000 1.181 14 A CA 1.629 53.639 52.037 -0.045 0.000 0.623 14 A CB -0.857 18.138 19.000 -0.008 0.000 0.818 14 A HN 0.400 nan 8.150 nan 0.000 0.443 15 A N -0.606 122.193 122.820 -0.034 0.000 1.902 15 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 15 A C 2.205 179.801 177.584 0.020 0.000 1.181 15 A CA 1.807 53.871 52.037 0.045 0.000 0.623 15 A CB -0.933 18.186 19.000 0.198 0.000 0.818 15 A HN 0.415 nan 8.150 nan 0.000 0.443 16 V N -0.484 119.313 119.914 -0.195 0.000 2.490 16 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 16 V C 2.766 178.782 176.094 -0.130 0.000 1.061 16 V CA 2.161 64.323 62.300 -0.231 0.000 1.064 16 V CB -0.695 30.838 31.823 -0.483 0.000 0.670 16 V HN 0.566 nan 8.190 nan 0.000 0.461 17 S N -0.210 115.423 115.700 -0.111 0.000 2.348 17 S HA -0.179 4.291 4.470 -0.000 0.000 0.221 17 S C 2.057 176.619 174.600 -0.064 0.000 1.033 17 S CA 1.659 59.814 58.200 -0.075 0.000 1.010 17 S CB -0.207 62.959 63.200 -0.058 0.000 0.891 17 S HN 0.371 nan 8.310 nan 0.000 0.442 18 V N 2.755 122.637 119.914 -0.053 0.000 2.250 18 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 18 V C 2.249 178.296 176.094 -0.078 0.000 1.060 18 V CA 1.577 63.846 62.300 -0.053 0.000 1.030 18 V CB -0.701 31.099 31.823 -0.039 0.000 0.643 18 V HN 0.436 nan 8.190 nan 0.000 0.445 19 I N -0.402 120.108 120.570 -0.099 0.000 2.208 19 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 19 I C 2.552 178.592 176.117 -0.129 0.000 1.097 19 I CA 1.750 62.956 61.300 -0.157 0.000 1.363 19 I CB -1.274 36.605 38.000 -0.202 0.000 1.051 19 I HN 0.422 nan 8.210 nan 0.000 0.413 20 Q N 0.318 120.053 119.800 -0.109 0.000 2.226 20 Q HA -0.118 4.221 4.340 -0.000 0.000 0.204 20 Q C 1.562 177.521 176.000 -0.069 0.000 0.975 20 Q CA 1.081 56.828 55.803 -0.094 0.000 0.866 20 Q CB 0.075 28.761 28.738 -0.087 0.000 0.915 20 Q HN 0.499 nan 8.270 nan 0.000 0.440 21 N N -0.768 117.895 118.700 -0.062 0.000 2.236 21 N HA 0.027 4.767 4.740 -0.000 0.000 0.196 21 N C -0.485 174.999 175.510 -0.043 0.000 1.114 21 N CA -0.065 52.957 53.050 -0.046 0.000 0.859 21 N CB 0.517 38.980 38.487 -0.039 0.000 0.982 21 N HN 0.132 nan 8.380 nan 0.000 0.493 22 L N 2.881 124.071 121.223 -0.054 0.000 2.529 22 L HA 0.088 4.428 4.340 -0.000 0.000 0.287 22 L C -1.651 175.199 176.870 -0.035 0.000 1.241 22 L CA -1.054 53.758 54.840 -0.046 0.000 0.857 22 L CB -0.711 41.310 42.059 -0.063 0.000 1.113 22 L HN 0.047 nan 8.230 nan 0.000 0.504 23 P HA 0.217 nan 4.420 nan 0.000 0.271 23 P C 0.372 177.661 177.300 -0.017 0.000 1.218 23 P CA -0.155 62.935 63.100 -0.017 0.000 0.780 23 P CB 0.339 32.033 31.700 -0.010 0.000 0.901 24 K N 1.836 122.226 120.400 -0.017 0.000 2.211 24 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 24 K C 0.810 177.401 176.600 -0.014 0.000 1.050 24 K CA 1.381 57.658 56.287 -0.017 0.000 0.945 24 K CB -0.578 31.913 32.500 -0.014 0.000 0.732 24 K HN 0.578 nan 8.250 nan 0.000 0.451 25 N N -0.827 117.866 118.700 -0.012 0.000 2.296 25 N HA 0.580 5.319 4.740 -0.000 0.000 0.294 25 N C -0.312 175.195 175.510 -0.006 0.000 1.033 25 N CA 0.142 53.184 53.050 -0.013 0.000 0.839 25 N CB 2.061 40.539 38.487 -0.015 0.000 1.395 25 N HN 0.409 nan 8.380 nan 0.000 0.479 26 G N -0.538 108.262 108.800 -0.001 0.000 2.815 26 G HA2 0.229 4.189 3.960 -0.000 0.000 0.305 26 G HA3 0.229 4.189 3.960 -0.000 0.000 0.305 26 G C 0.695 175.607 174.900 0.019 0.000 1.277 26 G CA -0.070 45.038 45.100 0.012 0.000 0.795 26 G HN 0.358 nan 8.290 nan 0.000 0.528 27 S N -1.434 114.290 115.700 0.040 0.000 2.383 27 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 27 S C 0.932 175.587 174.600 0.092 0.000 1.030 27 S CA 1.123 59.354 58.200 0.052 0.000 1.002 27 S CB -0.419 62.815 63.200 0.056 0.000 0.829 27 S HN 0.589 nan 8.310 nan 0.000 0.467 28 Y N 2.769 123.057 120.300 -0.020 0.000 2.308 28 Y HA 0.548 5.098 4.550 -0.000 0.000 0.329 28 Y C 0.338 176.222 175.900 -0.027 0.000 1.111 28 Y CA -0.636 57.452 58.100 -0.020 0.000 1.179 28 Y CB 0.784 39.236 38.460 -0.015 0.000 1.201 28 Y HN 0.350 nan 8.280 nan 0.000 0.483 29 R N 6.020 126.066 120.500 -0.756 0.000 2.320 29 R HA 0.537 4.877 4.340 -0.000 0.000 0.319 29 R C -3.041 172.795 176.300 -0.774 0.000 0.969 29 R CA -1.992 53.769 56.100 -0.565 0.000 0.857 29 R CB -0.649 29.442 30.300 -0.347 0.000 1.160 29 R HN 0.584 nan 8.270 nan 0.000 0.491 30 P HA 0.125 nan 4.420 nan 0.000 0.269 30 P C 0.145 177.330 177.300 -0.191 0.000 1.209 30 P CA -0.135 62.875 63.100 -0.150 0.000 0.776 30 P CB 1.187 32.940 31.700 0.087 0.000 0.876 31 S N 1.791 117.431 115.700 -0.100 0.000 2.614 31 S HA 0.112 4.581 4.470 -0.000 0.000 0.265 31 S C 0.800 175.359 174.600 -0.068 0.000 1.303 31 S CA -0.151 57.958 58.200 -0.151 0.000 1.000 31 S CB 0.043 63.213 63.200 -0.050 0.000 0.935 31 S HN 0.286 nan 8.310 nan 0.000 0.551 32 Y N 0.773 121.076 120.300 0.003 0.000 2.128 32 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 32 Y C 2.726 178.639 175.900 0.022 0.000 1.154 32 Y CA 1.655 59.758 58.100 0.005 0.000 1.149 32 Y CB -1.113 37.327 38.460 -0.033 0.000 0.976 32 Y HN 0.976 nan 8.280 nan 0.000 0.505 33 E N 0.516 120.814 120.200 0.163 0.000 2.086 33 E HA -0.294 4.056 4.350 -0.000 0.000 0.200 33 E C 1.831 178.485 176.600 0.090 0.000 1.012 33 E CA 2.144 58.600 56.400 0.094 0.000 0.812 33 E CB -0.179 29.553 29.700 0.054 0.000 0.743 33 E HN 0.598 nan 8.360 nan 0.000 0.453 34 E N -0.118 120.148 120.200 0.109 0.000 2.072 34 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 34 E C 2.210 178.974 176.600 0.272 0.000 0.985 34 E CA 1.492 57.969 56.400 0.128 0.000 0.801 34 E CB -0.107 29.724 29.700 0.219 0.000 0.750 34 E HN 0.380 nan 8.360 nan 0.000 0.452 35 M N 0.237 120.007 119.600 0.284 0.000 2.065 35 M HA -0.214 4.266 4.480 -0.000 0.000 0.259 35 M C 2.239 178.720 176.300 0.302 0.000 1.069 35 M CA 1.529 57.018 55.300 0.315 0.000 1.110 35 M CB -0.298 32.444 32.600 0.237 0.000 1.328 35 M HN 0.133 nan 8.290 nan 0.000 0.405 36 L N -0.873 120.480 121.223 0.217 0.000 2.083 36 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 36 L C 2.718 179.679 176.870 0.151 0.000 1.083 36 L CA 0.884 55.849 54.840 0.207 0.000 0.752 36 L CB -0.698 41.446 42.059 0.142 0.000 0.899 36 L HN 0.241 nan 8.230 nan 0.000 0.433 37 R N -0.141 120.384 120.500 0.042 0.000 2.080 37 R HA -0.165 4.175 4.340 -0.000 0.000 0.236 37 R C 2.276 178.563 176.300 -0.021 0.000 1.137 37 R CA 1.721 57.743 56.100 -0.130 0.000 0.943 37 R CB -1.035 29.170 30.300 -0.159 0.000 0.846 37 R HN 0.250 nan 8.270 nan 0.000 0.431 38 F N -0.232 119.813 119.950 0.159 0.000 2.102 38 F HA -0.228 4.298 4.527 -0.000 0.000 0.298 38 F C 2.437 178.465 175.800 0.380 0.000 1.105 38 F CA 1.252 59.385 58.000 0.222 0.000 1.239 38 F CB -1.058 37.999 39.000 0.095 0.000 0.991 38 F HN 0.063 nan 8.300 nan 0.000 0.474 39 Y N 1.295 121.804 120.300 0.349 0.000 2.070 39 Y HA -0.331 4.219 4.550 -0.000 0.000 0.280 39 Y C 2.806 178.799 175.900 0.154 0.000 1.148 39 Y CA 1.947 60.180 58.100 0.222 0.000 1.125 39 Y CB -0.985 37.557 38.460 0.136 0.000 0.975 39 Y HN 0.095 nan 8.280 nan 0.000 0.492 40 S N -0.805 114.890 115.700 -0.009 0.000 2.368 40 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 40 S C 1.890 176.387 174.600 -0.172 0.000 1.030 40 S CA 1.462 59.534 58.200 -0.213 0.000 0.999 40 S CB -1.375 61.755 63.200 -0.118 0.000 0.844 40 S HN 0.515 nan 8.310 nan 0.000 0.459 41 Y N 0.685 121.053 120.300 0.114 0.000 2.224 41 Y HA -0.007 4.543 4.550 -0.000 0.000 0.289 41 Y C 2.451 178.424 175.900 0.122 0.000 1.146 41 Y CA 0.489 58.686 58.100 0.160 0.000 1.182 41 Y CB -1.165 37.487 38.460 0.321 0.000 0.983 41 Y HN 0.411 nan 8.280 nan 0.000 0.524 42 Y N 1.029 121.479 120.300 0.250 0.000 2.163 42 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 42 Y C 2.186 177.942 175.900 -0.241 0.000 1.136 42 Y CA 1.647 59.779 58.100 0.053 0.000 1.147 42 Y CB -0.140 38.384 38.460 0.106 0.000 0.987 42 Y HN -0.164 nan 8.280 nan 0.000 0.509 43 K N 0.128 120.204 120.400 -0.540 0.000 2.026 43 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 43 K C 2.086 178.269 176.600 -0.694 0.000 1.048 43 K CA 1.769 57.446 56.287 -1.018 0.000 0.929 43 K CB -0.755 30.468 32.500 -2.129 0.000 0.713 43 K HN 0.366 nan 8.250 nan 0.000 0.439 44 Q N 0.650 120.197 119.800 -0.421 0.000 2.135 44 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 44 Q C 1.818 177.744 176.000 -0.123 0.000 0.981 44 Q CA 1.936 57.725 55.803 -0.023 0.000 0.856 44 Q CB -0.245 28.552 28.738 0.098 0.000 0.902 44 Q HN 0.345 nan 8.270 nan 0.000 0.425 45 A N -0.952 121.708 122.820 -0.267 0.000 1.930 45 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 45 A C 2.197 179.532 177.584 -0.414 0.000 1.176 45 A CA 1.719 53.503 52.037 -0.422 0.000 0.632 45 A CB -0.805 17.742 19.000 -0.755 0.000 0.819 45 A HN 0.601 nan 8.150 nan 0.000 0.445 46 T N -2.860 111.424 114.554 -0.450 0.000 2.837 46 T HA 0.078 4.428 4.350 -0.000 0.000 0.248 46 T C 1.730 176.310 174.700 -0.200 0.000 1.033 46 T CA 1.277 63.163 62.100 -0.357 0.000 1.150 46 T CB -0.298 68.263 68.868 -0.511 0.000 0.865 46 T HN 0.249 nan 8.240 nan 0.000 0.425 47 M N 1.075 120.571 119.600 -0.175 0.000 2.428 47 M HA 0.391 4.871 4.480 -0.000 0.000 0.239 47 M C 1.270 177.633 176.300 0.105 0.000 1.121 47 M CA 0.267 55.564 55.300 -0.005 0.000 1.019 47 M CB 0.288 32.924 32.600 0.059 0.000 1.485 47 M HN 0.713 nan 8.290 nan 0.000 0.484 48 G N 1.236 110.081 108.800 0.076 0.000 2.698 48 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.225 48 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.225 48 G C -3.060 171.994 174.900 0.257 0.000 1.345 48 G CA -1.351 43.815 45.100 0.111 0.000 0.871 48 G HN 0.092 nan 8.290 nan 0.000 0.540 49 P HA 0.334 nan 4.420 nan 0.000 0.267 49 P C 0.569 177.726 177.300 -0.239 0.000 1.200 49 P CA -0.044 63.047 63.100 -0.014 0.000 0.772 49 P CB 0.768 32.426 31.700 -0.071 0.000 0.855 50 C N 5.197 123.985 119.300 -0.854 0.000 2.619 50 C HA 0.196 4.656 4.460 -0.000 0.000 0.389 50 C C 1.096 175.643 174.990 -0.737 0.000 1.314 50 C CA 0.185 58.257 59.018 -1.577 0.000 1.678 50 C CB -2.454 23.831 27.740 -2.425 0.000 2.398 50 C HN 0.497 nan 8.230 nan 0.000 0.582 51 L N 6.552 127.520 121.223 -0.424 0.000 3.135 51 L HA 0.193 4.533 4.340 -0.000 0.000 0.279 51 L C 0.781 177.648 176.870 -0.005 0.000 1.200 51 L CA -0.138 54.617 54.840 -0.141 0.000 1.016 51 L CB 0.015 42.031 42.059 -0.072 0.000 1.391 51 L HN 0.718 nan 8.230 nan 0.000 0.588 52 V N -2.701 117.214 119.914 0.001 0.000 3.264 52 V HA 0.463 4.583 4.120 -0.000 0.000 0.304 52 V C -2.139 174.122 176.094 0.278 0.000 1.086 52 V CA -1.739 60.654 62.300 0.155 0.000 1.090 52 V CB -0.174 31.778 31.823 0.215 0.000 1.112 52 V HN -0.019 nan 8.190 nan 0.000 0.472 53 P HA 0.249 nan 4.420 nan 0.000 0.267 53 P C -0.711 176.540 177.300 -0.082 0.000 1.200 53 P CA -0.081 63.044 63.100 0.043 0.000 0.772 53 P CB 0.302 32.018 31.700 0.027 0.000 0.855 54 R N 3.441 123.670 120.500 -0.452 0.000 2.312 54 R HA 0.416 4.756 4.340 -0.000 0.000 0.311 54 R C -2.200 173.848 176.300 -0.421 0.000 1.004 54 R CA -1.794 53.757 56.100 -0.915 0.000 0.902 54 R CB 0.197 29.513 30.300 -1.639 0.000 1.073 54 R HN 0.361 nan 8.270 nan 0.000 0.457 55 P HA 0.140 nan 4.420 nan 0.000 0.270 55 P C -0.340 176.872 177.300 -0.146 0.000 1.223 55 P CA -0.292 62.728 63.100 -0.132 0.000 0.785 55 P CB 0.903 32.561 31.700 -0.070 0.000 0.923 56 G N -0.200 108.561 108.800 -0.064 0.000 2.543 56 G HA2 0.132 4.092 3.960 -0.000 0.000 0.267 56 G HA3 0.132 4.092 3.960 -0.000 0.000 0.267 56 G C 0.383 175.275 174.900 -0.013 0.000 1.406 56 G CA -0.502 44.584 45.100 -0.023 0.000 1.048 56 G HN 0.430 nan 8.290 nan 0.000 0.548 57 F N -0.689 119.172 119.950 -0.147 0.000 2.120 57 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 57 F C 1.842 177.447 175.800 -0.326 0.000 1.095 57 F CA 1.487 59.309 58.000 -0.297 0.000 1.249 57 F CB -0.114 38.616 39.000 -0.449 0.000 0.995 57 F HN 0.395 nan 8.300 nan 0.000 0.480 58 W N -0.045 121.189 121.300 -0.109 0.000 3.377 58 W HA 0.098 4.758 4.660 -0.000 0.000 0.277 58 W C 0.446 176.845 176.519 -0.200 0.000 1.311 58 W CA 0.106 57.332 57.345 -0.198 0.000 1.703 58 W CB -0.014 29.434 29.460 -0.019 0.000 1.095 58 W HN -0.070 nan 8.180 nan 0.000 0.715 59 D N -1.076 119.277 120.400 -0.079 0.000 2.772 59 D HA 0.160 4.800 4.640 -0.000 0.000 0.326 59 D C -1.803 174.353 176.300 -0.239 0.000 1.207 59 D CA -2.148 51.790 54.000 -0.103 0.000 0.777 59 D CB 0.642 41.422 40.800 -0.033 0.000 1.169 59 D HN -0.174 nan 8.370 nan 0.000 0.506 60 P HA -0.133 nan 4.420 nan 0.000 0.216 60 P C 1.726 178.585 177.300 -0.734 0.000 1.157 60 P CA 1.004 63.723 63.100 -0.635 0.000 0.880 60 P CB 0.422 31.839 31.700 -0.471 0.000 0.791 61 I N -0.888 119.488 120.570 -0.323 0.000 2.226 61 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 61 I C 2.566 178.610 176.117 -0.122 0.000 1.100 61 I CA 1.742 62.956 61.300 -0.144 0.000 1.374 61 I CB -1.252 36.711 38.000 -0.061 0.000 1.057 61 I HN 0.007 nan 8.210 nan 0.000 0.413 62 G N 0.793 109.526 108.800 -0.112 0.000 2.440 62 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 62 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 62 G C 1.810 176.717 174.900 0.011 0.000 1.154 62 G CA 0.570 45.656 45.100 -0.024 0.000 0.767 62 G HN 0.305 nan 8.290 nan 0.000 0.552 63 R N -0.911 119.500 120.500 -0.149 0.000 2.092 63 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 63 R C 2.370 178.704 176.300 0.055 0.000 1.119 63 R CA 1.310 57.349 56.100 -0.103 0.000 0.970 63 R CB -0.421 29.711 30.300 -0.280 0.000 0.864 63 R HN 0.453 nan 8.270 nan 0.000 0.440 64 Y N 1.069 121.414 120.300 0.075 0.000 2.263 64 Y HA -0.083 4.467 4.550 -0.000 0.000 0.292 64 Y C 2.124 178.101 175.900 0.128 0.000 1.130 64 Y CA 0.606 58.748 58.100 0.070 0.000 1.179 64 Y CB -0.390 38.057 38.460 -0.022 0.000 0.998 64 Y HN -0.064 nan 8.280 nan 0.000 0.532 65 K N -1.075 119.456 120.400 0.220 0.000 2.009 65 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 65 K C 2.037 178.947 176.600 0.517 0.000 1.049 65 K CA 1.935 58.341 56.287 0.199 0.000 0.929 65 K CB -0.674 31.751 32.500 -0.125 0.000 0.714 65 K HN 0.358 nan 8.250 nan 0.000 0.440 66 W N 2.565 124.039 121.300 0.289 0.000 2.354 66 W HA -0.235 4.425 4.660 -0.000 0.000 0.315 66 W C 1.544 178.195 176.519 0.219 0.000 1.206 66 W CA 1.711 59.227 57.345 0.286 0.000 1.290 66 W CB -0.151 29.393 29.460 0.141 0.000 1.152 66 W HN 0.095 nan 8.180 nan 0.000 0.489 67 D N 0.035 120.782 120.400 0.578 0.000 2.158 67 D HA -0.227 4.413 4.640 -0.000 0.000 0.197 67 D C 2.192 178.598 176.300 0.176 0.000 0.995 67 D CA 2.072 56.300 54.000 0.379 0.000 0.846 67 D CB -0.969 40.046 40.800 0.359 0.000 0.941 67 D HN 0.267 nan 8.370 nan 0.000 0.456 68 A N 0.288 123.250 122.820 0.236 0.000 1.873 68 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 68 A C 2.114 179.792 177.584 0.157 0.000 1.186 68 A CA 1.246 53.390 52.037 0.179 0.000 0.616 68 A CB -1.071 18.067 19.000 0.230 0.000 0.823 68 A HN 0.350 nan 8.150 nan 0.000 0.442 69 W N 1.685 122.961 121.300 -0.040 0.000 2.355 69 W HA -0.198 4.462 4.660 -0.000 0.000 0.309 69 W C 1.754 178.100 176.519 -0.288 0.000 1.206 69 W CA 1.697 58.935 57.345 -0.178 0.000 1.284 69 W CB -0.981 28.365 29.460 -0.191 0.000 1.145 69 W HN 0.452 nan 8.180 nan 0.000 0.502 70 N N 0.283 118.718 118.700 -0.441 0.000 2.272 70 N HA -0.203 4.537 4.740 -0.000 0.000 0.185 70 N C 1.950 177.296 175.510 -0.273 0.000 1.014 70 N CA 2.296 54.950 53.050 -0.661 0.000 0.870 70 N CB -0.542 37.275 38.487 -1.117 0.000 0.975 70 N HN 0.142 nan 8.380 nan 0.000 0.433 71 S N -0.467 115.159 115.700 -0.123 0.000 2.474 71 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 71 S C 1.672 176.252 174.600 -0.035 0.000 0.997 71 S CA 0.466 58.636 58.200 -0.050 0.000 0.949 71 S CB -0.525 62.669 63.200 -0.009 0.000 0.766 71 S HN 0.383 nan 8.310 nan 0.000 0.517 72 L N 1.234 122.442 121.223 -0.026 0.000 2.610 72 L HA 0.216 4.556 4.340 -0.000 0.000 0.232 72 L C 2.170 179.038 176.870 -0.004 0.000 1.149 72 L CA 0.136 54.987 54.840 0.017 0.000 0.872 72 L CB -1.650 40.456 42.059 0.077 0.000 0.992 72 L HN 0.592 nan 8.230 nan 0.000 0.447 73 G N 1.330 110.094 108.800 -0.059 0.000 2.698 73 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.337 73 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.337 73 G C 0.839 175.707 174.900 -0.053 0.000 1.286 73 G CA 0.561 45.619 45.100 -0.070 0.000 1.000 73 G HN 0.289 nan 8.290 nan 0.000 0.547 74 K N 0.892 121.274 120.400 -0.029 0.000 2.437 74 K HA 0.267 4.587 4.320 -0.000 0.000 0.205 74 K C 1.316 177.915 176.600 -0.002 0.000 1.026 74 K CA -0.117 56.158 56.287 -0.020 0.000 1.153 74 K CB -0.047 32.441 32.500 -0.020 0.000 0.863 74 K HN 0.646 nan 8.250 nan 0.000 0.502 75 M N 2.310 121.918 119.600 0.013 0.000 2.240 75 M HA -0.082 4.398 4.480 -0.000 0.000 0.346 75 M C 0.359 176.666 176.300 0.011 0.000 1.236 75 M CA 0.519 55.832 55.300 0.023 0.000 0.986 75 M CB 0.499 33.133 32.600 0.057 0.000 1.786 75 M HN 0.192 nan 8.290 nan 0.000 0.457 76 S N 4.875 120.571 115.700 -0.007 0.000 2.608 76 S HA 0.242 4.712 4.470 -0.000 0.000 0.261 76 S C 0.860 175.429 174.600 -0.051 0.000 1.314 76 S CA -0.496 57.688 58.200 -0.027 0.000 0.992 76 S CB 1.097 64.277 63.200 -0.033 0.000 0.935 76 S HN 0.939 nan 8.310 nan 0.000 0.564 77 R N 0.661 121.114 120.500 -0.078 0.000 2.081 77 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 77 R C 2.878 179.070 176.300 -0.180 0.000 1.131 77 R CA 1.752 57.766 56.100 -0.143 0.000 0.960 77 R CB -1.074 29.136 30.300 -0.150 0.000 0.856 77 R HN 0.938 nan 8.270 nan 0.000 0.436 78 E N 1.135 121.258 120.200 -0.127 0.000 2.106 78 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 78 E C 1.668 178.201 176.600 -0.112 0.000 0.984 78 E CA 1.373 57.699 56.400 -0.123 0.000 0.806 78 E CB -0.469 29.184 29.700 -0.078 0.000 0.750 78 E HN 0.562 nan 8.360 nan 0.000 0.458 79 E N -0.549 119.600 120.200 -0.084 0.000 2.106 79 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 79 E C 2.392 178.937 176.600 -0.092 0.000 0.984 79 E CA 0.797 57.156 56.400 -0.068 0.000 0.806 79 E CB -0.170 29.510 29.700 -0.034 0.000 0.750 79 E HN 0.492 nan 8.360 nan 0.000 0.458 80 A N 0.850 123.619 122.820 -0.085 0.000 1.902 80 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 80 A C 2.160 179.650 177.584 -0.156 0.000 1.181 80 A CA 1.455 53.459 52.037 -0.056 0.000 0.623 80 A CB -0.455 18.537 19.000 -0.013 0.000 0.818 80 A HN 0.256 nan 8.150 nan 0.000 0.443 81 M N -0.196 119.227 119.600 -0.296 0.000 2.080 81 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 81 M C 2.557 178.844 176.300 -0.022 0.000 1.068 81 M CA 2.000 57.079 55.300 -0.368 0.000 1.109 81 M CB -0.351 31.957 32.600 -0.486 0.000 1.342 81 M HN 0.611 nan 8.290 nan 0.000 0.405 82 S N 0.264 115.924 115.700 -0.068 0.000 2.453 82 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 82 S C 1.906 176.455 174.600 -0.086 0.000 1.005 82 S CA 0.880 59.063 58.200 -0.028 0.000 0.949 82 S CB -0.236 62.938 63.200 -0.043 0.000 0.774 82 S HN 0.416 nan 8.310 nan 0.000 0.510 83 A N 0.080 122.767 122.820 -0.221 0.000 1.968 83 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 83 A C 1.954 179.208 177.584 -0.550 0.000 1.169 83 A CA 1.068 52.802 52.037 -0.505 0.000 0.638 83 A CB -1.053 17.396 19.000 -0.917 0.000 0.812 83 A HN 0.709 nan 8.150 nan 0.000 0.446 84 Y N 0.296 120.387 120.300 -0.348 0.000 2.293 84 Y HA -0.085 4.465 4.550 -0.000 0.000 0.291 84 Y C 1.870 177.838 175.900 0.113 0.000 1.137 84 Y CA 1.589 59.705 58.100 0.026 0.000 1.202 84 Y CB -0.111 38.598 38.460 0.415 0.000 0.990 84 Y HN 0.264 nan 8.280 nan 0.000 0.537 85 I N -1.054 119.676 120.570 0.266 0.000 2.439 85 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 85 I C 2.089 178.226 176.117 0.034 0.000 1.139 85 I CA 1.476 62.886 61.300 0.183 0.000 1.438 85 I CB -0.402 37.701 38.000 0.171 0.000 1.085 85 I HN 0.156 nan 8.210 nan 0.000 0.427 86 T N -0.221 114.305 114.554 -0.048 0.000 2.821 86 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 86 T C 1.772 176.403 174.700 -0.114 0.000 1.046 86 T CA 1.362 63.413 62.100 -0.082 0.000 1.139 86 T CB -0.091 68.709 68.868 -0.113 0.000 0.871 86 T HN 0.268 nan 8.240 nan 0.000 0.454 87 E N 1.015 121.093 120.200 -0.203 0.000 2.072 87 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 87 E C 2.085 178.567 176.600 -0.197 0.000 0.985 87 E CA 0.920 57.133 56.400 -0.312 0.000 0.801 87 E CB -0.343 28.976 29.700 -0.636 0.000 0.750 87 E HN 0.353 nan 8.360 nan 0.000 0.452 88 M N 0.580 120.159 119.600 -0.035 0.000 2.082 88 M HA -0.225 4.255 4.480 -0.000 0.000 0.258 88 M C 1.767 178.105 176.300 0.064 0.000 1.069 88 M CA 1.918 57.316 55.300 0.165 0.000 1.102 88 M CB -0.028 32.656 32.600 0.140 0.000 1.336 88 M HN -0.046 nan 8.290 nan 0.000 0.404 89 K N -0.564 119.844 120.400 0.013 0.000 2.057 89 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 89 K C 1.923 178.511 176.600 -0.020 0.000 1.050 89 K CA 1.491 57.775 56.287 -0.004 0.000 0.935 89 K CB -0.483 32.012 32.500 -0.009 0.000 0.715 89 K HN 0.330 nan 8.250 nan 0.000 0.439 90 L N 0.770 121.973 121.223 -0.033 0.000 2.046 90 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 90 L C 1.935 178.783 176.870 -0.037 0.000 1.077 90 L CA 1.476 56.293 54.840 -0.039 0.000 0.747 90 L CB -0.107 41.919 42.059 -0.055 0.000 0.896 90 L HN -0.096 nan 8.230 nan 0.000 0.432 91 V N -0.513 119.391 119.914 -0.017 0.000 2.649 91 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 91 V C 2.685 178.699 176.094 -0.134 0.000 1.054 91 V CA 1.144 63.424 62.300 -0.033 0.000 1.073 91 V CB -0.759 31.145 31.823 0.135 0.000 0.699 91 V HN 0.561 nan 8.190 nan 0.000 0.463 92 A N -0.195 122.582 122.820 -0.071 0.000 1.908 92 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 92 A C 2.160 179.679 177.584 -0.109 0.000 1.181 92 A CA 2.302 54.283 52.037 -0.094 0.000 0.627 92 A CB -0.527 18.447 19.000 -0.044 0.000 0.818 92 A HN 0.521 nan 8.150 nan 0.000 0.445 93 Q N 0.049 119.801 119.800 -0.080 0.000 2.124 93 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 93 Q C 1.924 177.874 176.000 -0.083 0.000 0.977 93 Q CA 2.142 57.906 55.803 -0.065 0.000 0.850 93 Q CB -0.283 28.430 28.738 -0.042 0.000 0.901 93 Q HN 0.690 nan 8.270 nan 0.000 0.429 94 K N -1.040 119.289 120.400 -0.119 0.000 2.057 94 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 94 K C 1.948 178.433 176.600 -0.192 0.000 1.049 94 K CA 1.345 57.557 56.287 -0.125 0.000 0.931 94 K CB -0.071 32.359 32.500 -0.117 0.000 0.714 94 K HN 0.069 nan 8.250 nan 0.000 0.440 95 V N 1.730 121.442 119.914 -0.337 0.000 2.515 95 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 95 V C 2.051 178.076 176.094 -0.115 0.000 1.058 95 V CA 1.455 63.583 62.300 -0.287 0.000 1.064 95 V CB -0.350 31.269 31.823 -0.340 0.000 0.675 95 V HN 0.293 nan 8.190 nan 0.000 0.461 96 I N -0.322 120.191 120.570 -0.095 0.000 2.394 96 I HA -0.105 4.064 4.170 -0.000 0.000 0.251 96 I C 0.859 176.957 176.117 -0.031 0.000 1.136 96 I CA 0.774 62.043 61.300 -0.051 0.000 1.425 96 I CB -0.236 37.738 38.000 -0.044 0.000 1.079 96 I HN 0.390 nan 8.210 nan 0.000 0.425 97 D N 0.000 120.382 120.400 -0.030 0.000 6.856 97 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 97 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 97 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 97 D HN 0.000 nan 8.370 nan 0.000 0.683