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 3h9x_1_D DATA FIRST_RESID 2 DATA SEQUENCE NRQQFIDYAQ KKYDTKPDHP WEKFPDYAVF RHSDNDKWYA LLXDIPAEKI DATA SEQUENCE GINGDKRVDV IDLKVQPELV GSLRKKPGIY PAYHXNKEHW ITVLLNGPLG DATA SEQUENCE AKEIHSLIED SFQLTR 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.572 175.510 0.104 0.000 1.280 2 N CA 0.000 53.083 53.050 0.056 0.000 0.885 2 N CB 0.000 38.516 38.487 0.049 0.000 1.341 3 R N -0.146 120.402 120.500 0.080 0.000 2.113 3 R HA -0.233 4.107 4.340 -0.000 0.000 0.244 3 R C 1.682 178.110 176.300 0.214 0.000 1.142 3 R CA 2.176 58.350 56.100 0.124 0.000 0.953 3 R CB -0.278 30.075 30.300 0.089 0.000 0.860 3 R HN 0.574 nan 8.270 nan 0.000 0.438 4 Q N 0.607 120.503 119.800 0.159 0.000 1.993 4 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 4 Q C 2.090 178.193 176.000 0.172 0.000 0.984 4 Q CA 1.969 57.866 55.803 0.156 0.000 0.837 4 Q CB -0.267 28.535 28.738 0.107 0.000 0.902 4 Q HN 0.546 nan 8.270 nan 0.000 0.423 5 Q N -0.765 119.129 119.800 0.157 0.000 2.234 5 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 5 Q C 1.862 177.977 176.000 0.193 0.000 0.980 5 Q CA 1.356 57.251 55.803 0.154 0.000 0.869 5 Q CB -0.283 28.534 28.738 0.131 0.000 0.912 5 Q HN 0.305 nan 8.270 nan 0.000 0.436 6 F N 1.683 121.687 119.950 0.091 0.000 2.060 6 F HA -0.181 4.346 4.527 0.000 0.000 0.295 6 F C 2.043 177.910 175.800 0.112 0.000 1.120 6 F CA 1.328 59.375 58.000 0.078 0.000 1.205 6 F CB -0.308 38.699 39.000 0.011 0.000 0.986 6 F HN 0.083 nan 8.300 nan 0.000 0.470 7 I N -0.076 120.626 120.570 0.220 0.000 2.423 7 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 7 I C 1.567 177.746 176.117 0.103 0.000 1.151 7 I CA 1.915 63.346 61.300 0.217 0.000 1.421 7 I CB -0.892 37.367 38.000 0.431 0.000 1.079 7 I HN 0.081 nan 8.210 nan 0.000 0.431 8 D N 0.049 120.500 120.400 0.086 0.000 2.103 8 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 8 D C 1.975 178.282 176.300 0.011 0.000 0.978 8 D CA 1.716 55.752 54.000 0.060 0.000 0.829 8 D CB -0.584 40.261 40.800 0.075 0.000 0.981 8 D HN 0.570 nan 8.370 nan 0.000 0.464 9 Y N 1.704 121.921 120.300 -0.139 0.000 2.207 9 Y HA -0.228 4.322 4.550 0.000 0.000 0.287 9 Y C 2.187 177.956 175.900 -0.218 0.000 1.156 9 Y CA 1.899 59.876 58.100 -0.205 0.000 1.182 9 Y CB -0.220 38.107 38.460 -0.222 0.000 0.979 9 Y HN -0.051 nan 8.280 nan 0.000 0.521 10 A N -0.029 122.706 122.820 -0.142 0.000 1.902 10 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 10 A C 2.134 179.734 177.584 0.027 0.000 1.181 10 A CA 1.820 53.838 52.037 -0.032 0.000 0.623 10 A CB -0.890 18.020 19.000 -0.150 0.000 0.818 10 A HN 0.573 nan 8.150 nan 0.000 0.443 11 Q N -0.068 119.742 119.800 0.017 0.000 2.124 11 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 11 Q C 1.793 177.743 176.000 -0.084 0.000 0.977 11 Q CA 1.995 57.807 55.803 0.016 0.000 0.850 11 Q CB -0.075 28.684 28.738 0.034 0.000 0.901 11 Q HN 0.522 nan 8.270 nan 0.000 0.429 12 K N -0.045 120.243 120.400 -0.186 0.000 2.044 12 K HA 0.051 4.371 4.320 -0.000 0.000 0.204 12 K C 1.851 178.205 176.600 -0.410 0.000 1.045 12 K CA 0.769 56.906 56.287 -0.251 0.000 0.951 12 K CB -0.154 32.200 32.500 -0.243 0.000 0.738 12 K HN 0.078 nan 8.250 nan 0.000 0.443 13 K N 0.106 120.078 120.400 -0.712 0.000 2.439 13 K HA -0.039 4.281 4.320 -0.000 0.000 0.197 13 K C 0.896 176.768 176.600 -1.213 0.000 1.041 13 K CA 0.936 56.585 56.287 -1.063 0.000 0.970 13 K CB 0.164 31.646 32.500 -1.696 0.000 0.773 13 K HN 0.240 nan 8.250 nan 0.000 0.479 14 Y N -0.944 119.126 120.300 -0.383 0.000 2.515 14 Y HA 0.114 4.664 4.550 -0.000 0.000 0.267 14 Y C 0.118 175.944 175.900 -0.124 0.000 1.058 14 Y CA -1.089 56.810 58.100 -0.334 0.000 1.231 14 Y CB 0.655 38.843 38.460 -0.452 0.000 1.350 14 Y HN 0.042 nan 8.280 nan 0.000 0.554 15 D N 1.808 122.206 120.400 -0.003 0.000 2.723 15 D HA -0.150 4.490 4.640 -0.000 0.000 0.236 15 D C -0.847 175.514 176.300 0.102 0.000 1.138 15 D CA 1.144 55.162 54.000 0.030 0.000 0.676 15 D CB -0.516 40.294 40.800 0.016 0.000 1.069 15 D HN 0.245 nan 8.370 nan 0.000 0.430 16 T N 1.437 116.086 114.554 0.160 0.000 2.794 16 T HA 0.296 4.646 4.350 -0.000 0.000 0.280 16 T C 0.142 174.907 174.700 0.109 0.000 0.987 16 T CA -0.813 61.400 62.100 0.187 0.000 0.993 16 T CB 2.280 71.361 68.868 0.354 0.000 0.939 16 T HN 0.120 nan 8.240 nan 0.000 0.449 17 K N 4.813 125.222 120.400 0.014 0.000 2.183 17 K HA 0.307 4.627 4.320 -0.000 0.000 0.274 17 K C -2.655 173.788 176.600 -0.262 0.000 1.009 17 K CA -2.007 54.243 56.287 -0.063 0.000 0.888 17 K CB 1.014 33.491 32.500 -0.038 0.000 1.078 17 K HN 0.262 nan 8.250 nan 0.000 0.459 18 P HA 0.095 nan 4.420 nan 0.000 0.268 18 P C -0.750 176.132 177.300 -0.696 0.000 1.204 18 P CA 0.097 62.708 63.100 -0.815 0.000 0.768 18 P CB 0.762 32.128 31.700 -0.556 0.000 0.842 19 D N 1.240 121.147 120.400 -0.821 0.000 2.228 19 D HA 0.268 4.908 4.640 -0.000 0.000 0.247 19 D C -0.345 175.446 176.300 -0.850 0.000 0.995 19 D CA -0.189 53.417 54.000 -0.657 0.000 0.903 19 D CB 1.049 41.590 40.800 -0.431 0.000 1.205 19 D HN 0.440 nan 8.370 nan 0.000 0.459 20 H N 1.932 120.939 119.070 -0.105 0.000 2.716 20 H HA 0.231 4.787 4.556 0.000 0.000 0.260 20 H C -1.722 173.582 175.328 -0.040 0.000 1.280 20 H CA -1.241 54.806 56.048 -0.002 0.000 1.506 20 H CB 1.338 31.130 29.762 0.049 0.000 1.514 20 H HN 0.163 nan 8.280 nan 0.000 0.502 21 P HA -0.115 nan 4.420 nan 0.000 0.217 21 P C 0.372 177.514 177.300 -0.264 0.000 1.150 21 P CA 0.965 63.855 63.100 -0.349 0.000 0.832 21 P CB 0.370 31.593 31.700 -0.796 0.000 0.787 22 W N 1.926 123.317 121.300 0.151 0.000 2.335 22 W HA 0.073 4.733 4.660 -0.000 0.000 0.306 22 W C 1.363 177.958 176.519 0.127 0.000 1.216 22 W CA -0.368 57.080 57.345 0.172 0.000 1.237 22 W CB 0.609 30.222 29.460 0.255 0.000 1.243 22 W HN 0.146 nan 8.180 nan 0.000 0.493 23 E N 2.208 122.558 120.200 0.250 0.000 2.072 23 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 23 E C 1.196 177.833 176.600 0.061 0.000 0.982 23 E CA 1.134 57.608 56.400 0.122 0.000 0.803 23 E CB -0.190 29.551 29.700 0.068 0.000 0.755 23 E HN 0.420 nan 8.360 nan 0.000 0.453 24 K N -0.203 120.233 120.400 0.061 0.000 2.147 24 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 24 K C 0.062 176.309 176.600 -0.588 0.000 1.049 24 K CA 0.877 57.016 56.287 -0.247 0.000 0.936 24 K CB -0.115 32.227 32.500 -0.263 0.000 0.722 24 K HN 0.070 nan 8.250 nan 0.000 0.446 25 F N 0.188 120.074 119.950 -0.106 0.000 2.451 25 F HA 0.267 4.794 4.527 0.000 0.000 0.367 25 F C -2.036 173.709 175.800 -0.091 0.000 1.100 25 F CA -2.619 55.194 58.000 -0.311 0.000 1.171 25 F CB 1.505 39.891 39.000 -1.024 0.000 1.405 25 F HN -0.176 nan 8.300 nan 0.000 0.482 26 P HA -0.136 nan 4.420 nan 0.000 0.219 26 P C 0.914 178.257 177.300 0.072 0.000 1.146 26 P CA 1.336 64.449 63.100 0.021 0.000 0.808 26 P CB 0.383 32.054 31.700 -0.049 0.000 0.779 27 D N -1.866 118.636 120.400 0.170 0.000 2.137 27 D HA -0.069 4.571 4.640 -0.000 0.000 0.202 27 D C 0.609 177.178 176.300 0.449 0.000 0.970 27 D CA 0.512 54.672 54.000 0.268 0.000 0.837 27 D CB -0.823 40.142 40.800 0.275 0.000 0.981 27 D HN 0.268 nan 8.370 nan 0.000 0.475 28 Y N 0.652 121.074 120.300 0.203 0.000 2.805 28 Y HA 0.172 4.722 4.550 -0.000 0.000 0.331 28 Y C 0.626 176.721 175.900 0.325 0.000 1.241 28 Y CA -0.772 57.424 58.100 0.159 0.000 1.546 28 Y CB 0.327 38.766 38.460 -0.036 0.000 1.248 28 Y HN -0.102 nan 8.280 nan 0.000 0.559 29 A N 3.838 126.851 122.820 0.321 0.000 2.398 29 A HA 0.664 4.984 4.320 -0.000 0.000 0.301 29 A C -0.829 176.724 177.584 -0.051 0.000 1.041 29 A CA -0.724 51.362 52.037 0.082 0.000 0.711 29 A CB 1.053 20.108 19.000 0.093 0.000 1.240 29 A HN 0.607 nan 8.150 nan 0.000 0.420 30 V N -0.765 118.917 119.914 -0.386 0.000 2.732 30 V HA 0.943 5.063 4.120 -0.000 0.000 0.310 30 V C -1.075 174.648 176.094 -0.619 0.000 1.053 30 V CA -0.935 61.055 62.300 -0.517 0.000 0.957 30 V CB 1.309 32.346 31.823 -1.309 0.000 1.018 30 V HN 0.624 nan 8.190 nan 0.000 0.452 31 F N 4.070 123.735 119.950 -0.474 0.000 2.460 31 F HA 0.828 5.355 4.527 -0.000 0.000 0.341 31 F C 0.345 175.822 175.800 -0.538 0.000 1.130 31 F CA -0.662 57.034 58.000 -0.506 0.000 0.962 31 F CB 1.738 40.328 39.000 -0.683 0.000 1.171 31 F HN 0.819 nan 8.300 nan 0.000 0.436 32 R N 0.870 121.346 120.500 -0.040 0.000 2.905 32 R HA 0.596 4.936 4.340 -0.000 0.000 0.260 32 R C -1.435 175.047 176.300 0.304 0.000 1.086 32 R CA -0.955 55.291 56.100 0.244 0.000 0.978 32 R CB 1.063 31.556 30.300 0.322 0.000 1.215 32 R HN 0.545 nan 8.270 nan 0.000 0.480 33 H N -0.420 118.864 119.070 0.356 0.000 2.505 33 H HA 0.171 4.727 4.556 0.000 0.000 0.351 33 H C 0.846 176.273 175.328 0.164 0.000 1.151 33 H CA 0.273 56.460 56.048 0.231 0.000 1.339 33 H CB 1.748 31.553 29.762 0.071 0.000 1.483 33 H HN 0.710 nan 8.280 nan 0.000 0.558 34 S N 0.561 116.417 115.700 0.261 0.000 2.461 34 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 34 S C 1.019 175.698 174.600 0.132 0.000 1.005 34 S CA 0.752 59.050 58.200 0.164 0.000 0.942 34 S CB -0.038 63.242 63.200 0.133 0.000 0.776 34 S HN 0.584 nan 8.310 nan 0.000 0.514 35 D N 2.269 122.753 120.400 0.139 0.000 2.074 35 D HA -0.095 4.545 4.640 -0.000 0.000 0.221 35 D C 1.323 177.657 176.300 0.057 0.000 0.972 35 D CA 1.380 55.422 54.000 0.070 0.000 0.901 35 D CB -0.744 40.066 40.800 0.016 0.000 1.047 35 D HN 0.638 nan 8.370 nan 0.000 0.453 36 N N 0.364 119.089 118.700 0.041 0.000 2.398 36 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 36 N C -0.486 175.079 175.510 0.092 0.000 1.122 36 N CA 0.303 53.374 53.050 0.035 0.000 0.866 36 N CB 0.003 38.479 38.487 -0.018 0.000 0.970 36 N HN -0.049 nan 8.380 nan 0.000 0.462 37 D N -0.815 119.681 120.400 0.161 0.000 2.911 37 D HA -0.180 4.460 4.640 -0.000 0.000 0.227 37 D C -0.877 175.596 176.300 0.289 0.000 1.164 37 D CA 0.847 54.973 54.000 0.210 0.000 0.782 37 D CB -1.333 39.551 40.800 0.141 0.000 1.094 37 D HN 0.553 nan 8.370 nan 0.000 0.425 38 K N 0.099 120.694 120.400 0.324 0.000 2.258 38 K HA 0.181 4.501 4.320 -0.000 0.000 0.284 38 K C 0.302 177.273 176.600 0.618 0.000 1.051 38 K CA -0.593 55.912 56.287 0.363 0.000 0.923 38 K CB 0.645 33.292 32.500 0.246 0.000 1.046 38 K HN -0.016 nan 8.250 nan 0.000 0.474 39 W N 3.542 125.009 121.300 0.279 0.000 2.210 39 W HA 0.001 4.661 4.660 -0.000 0.000 0.330 39 W C 0.932 177.751 176.519 0.500 0.000 1.334 39 W CA -0.433 57.084 57.345 0.285 0.000 1.227 39 W CB -0.442 29.135 29.460 0.196 0.000 1.178 39 W HN 0.660 nan 8.180 nan 0.000 0.560 40 Y N -0.193 120.452 120.300 0.576 0.000 2.563 40 Y HA 0.736 5.286 4.550 0.000 0.000 0.250 40 Y C -0.015 176.161 175.900 0.460 0.000 1.126 40 Y CA -0.650 57.723 58.100 0.456 0.000 1.231 40 Y CB -0.230 38.378 38.460 0.247 0.000 1.288 40 Y HN 0.272 nan 8.280 nan 0.000 0.537 41 A N 1.451 124.387 122.820 0.192 0.000 2.532 41 A HA 0.591 4.911 4.320 -0.000 0.000 0.296 41 A C -2.332 175.372 177.584 0.200 0.000 1.058 41 A CA -0.495 51.655 52.037 0.188 0.000 0.729 41 A CB 1.066 20.023 19.000 -0.072 0.000 1.285 41 A HN 0.355 nan 8.150 nan 0.000 0.396 42 L N 3.745 125.067 121.223 0.166 0.000 2.345 42 L HA 0.572 4.912 4.340 -0.000 0.000 0.274 42 L C -1.012 175.831 176.870 -0.045 0.000 0.999 42 L CA -0.754 54.116 54.840 0.049 0.000 0.849 42 L CB 1.241 43.307 42.059 0.012 0.000 1.220 42 L HN 0.861 nan 8.230 nan 0.000 0.422 46 I N -0.822 119.665 120.570 -0.138 0.000 3.002 46 I HA 0.842 5.012 4.170 -0.000 0.000 0.310 46 I C -2.622 173.388 176.117 -0.179 0.000 1.087 46 I CA -2.959 58.233 61.300 -0.179 0.000 1.017 46 I CB 2.481 40.212 38.000 -0.448 0.000 1.226 46 I HN 0.009 nan 8.210 nan 0.000 0.443 47 P HA 0.159 nan 4.420 nan 0.000 0.271 47 P C 0.440 177.621 177.300 -0.199 0.000 1.226 47 P CA 0.005 63.026 63.100 -0.132 0.000 0.765 47 P CB 1.405 33.054 31.700 -0.085 0.000 0.835 48 A N 4.815 127.534 122.820 -0.169 0.000 1.940 48 A HA -0.301 4.019 4.320 -0.000 0.000 0.221 48 A C 2.000 179.464 177.584 -0.200 0.000 1.190 48 A CA 2.388 54.306 52.037 -0.197 0.000 0.647 48 A CB -1.213 17.703 19.000 -0.140 0.000 0.821 48 A HN 0.705 nan 8.150 nan 0.000 0.457 49 E N -0.435 119.680 120.200 -0.141 0.000 2.070 49 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 49 E C 1.664 178.187 176.600 -0.128 0.000 1.004 49 E CA 1.411 57.747 56.400 -0.106 0.000 0.805 49 E CB -0.350 29.312 29.700 -0.063 0.000 0.744 49 E HN 0.377 nan 8.360 nan 0.000 0.451 50 K N 0.801 121.090 120.400 -0.185 0.000 2.293 50 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 50 K C 1.889 178.348 176.600 -0.235 0.000 1.045 50 K CA 1.569 57.724 56.287 -0.220 0.000 0.933 50 K CB -0.336 31.877 32.500 -0.478 0.000 0.736 50 K HN 0.642 nan 8.250 nan 0.000 0.463 51 I N -5.007 115.394 120.570 -0.281 0.000 3.707 51 I HA 0.344 4.514 4.170 -0.000 0.000 0.330 51 I C 0.769 176.804 176.117 -0.138 0.000 1.572 51 I CA 0.100 61.262 61.300 -0.231 0.000 1.104 51 I CB 0.798 38.535 38.000 -0.439 0.000 1.240 51 I HN 0.094 nan 8.210 nan 0.000 0.475 52 G N 2.227 110.983 108.800 -0.073 0.000 2.320 52 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.242 52 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.242 52 G C 0.132 175.025 174.900 -0.012 0.000 1.033 52 G CA 0.301 45.402 45.100 0.002 0.000 0.620 52 G HN 0.481 nan 8.290 nan 0.000 0.517 53 I N 3.339 123.856 120.570 -0.088 0.000 2.556 53 I HA 0.457 4.627 4.170 -0.000 0.000 0.284 53 I C 0.820 176.898 176.117 -0.065 0.000 1.114 53 I CA -0.753 60.510 61.300 -0.061 0.000 1.418 53 I CB 0.354 38.278 38.000 -0.127 0.000 1.394 53 I HN 0.547 nan 8.210 nan 0.000 0.552 54 N N 5.869 124.550 118.700 -0.031 0.000 2.327 54 N HA 0.588 5.328 4.740 -0.000 0.000 0.285 54 N C 0.077 175.565 175.510 -0.036 0.000 1.299 54 N CA 0.085 53.118 53.050 -0.029 0.000 0.944 54 N CB -0.735 37.744 38.487 -0.013 0.000 1.067 54 N HN 1.016 nan 8.380 nan 0.000 0.514 55 G N -1.547 107.238 108.800 -0.026 0.000 2.977 55 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 55 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 55 G C -0.893 173.987 174.900 -0.033 0.000 1.088 55 G CA -0.122 44.962 45.100 -0.026 0.000 0.845 55 G HN 0.918 nan 8.290 nan 0.000 0.565 56 D N 1.563 121.947 120.400 -0.026 0.000 2.671 56 D HA 0.311 4.951 4.640 -0.000 0.000 0.228 56 D C 0.923 177.205 176.300 -0.029 0.000 1.102 56 D CA 0.263 54.248 54.000 -0.026 0.000 1.044 56 D CB -0.361 40.428 40.800 -0.018 0.000 1.113 56 D HN 0.820 nan 8.370 nan 0.000 0.480 57 K N -0.069 120.307 120.400 -0.041 0.000 2.444 57 K HA 0.619 4.939 4.320 -0.000 0.000 0.252 57 K C -0.182 176.383 176.600 -0.059 0.000 0.993 57 K CA -1.111 55.150 56.287 -0.043 0.000 0.847 57 K CB 1.841 34.315 32.500 -0.042 0.000 1.340 57 K HN -0.204 nan 8.250 nan 0.000 0.446 58 R N 0.450 120.918 120.500 -0.054 0.000 2.607 58 R HA 0.609 4.949 4.340 -0.000 0.000 0.261 58 R C -0.243 176.006 176.300 -0.086 0.000 1.051 58 R CA -0.947 55.113 56.100 -0.067 0.000 1.110 58 R CB 1.346 31.623 30.300 -0.038 0.000 1.158 58 R HN 0.648 nan 8.270 nan 0.000 0.543 59 V N -2.198 117.646 119.914 -0.116 0.000 3.087 59 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 59 V C -1.252 174.760 176.094 -0.136 0.000 1.187 59 V CA -1.205 61.017 62.300 -0.131 0.000 0.999 59 V CB 2.541 34.252 31.823 -0.187 0.000 1.049 59 V HN 0.492 nan 8.190 nan 0.000 0.431 60 D N 2.019 122.348 120.400 -0.118 0.000 2.303 60 D HA 0.702 5.342 4.640 -0.000 0.000 0.236 60 D C -0.179 176.023 176.300 -0.163 0.000 1.068 60 D CA 0.080 54.005 54.000 -0.125 0.000 0.830 60 D CB 1.840 42.593 40.800 -0.078 0.000 1.109 60 D HN 1.065 nan 8.370 nan 0.000 0.496 61 V N 0.138 119.928 119.914 -0.207 0.000 3.040 61 V HA 0.763 4.883 4.120 -0.000 0.000 0.312 61 V C -0.414 175.533 176.094 -0.245 0.000 1.115 61 V CA -1.029 61.146 62.300 -0.207 0.000 0.998 61 V CB 1.888 33.586 31.823 -0.209 0.000 1.042 61 V HN 0.466 nan 8.190 nan 0.000 0.433 62 I N -0.634 119.800 120.570 -0.226 0.000 2.545 62 I HA 0.792 4.962 4.170 -0.000 0.000 0.292 62 I C -1.319 174.770 176.117 -0.046 0.000 1.040 62 I CA -0.482 60.666 61.300 -0.253 0.000 1.068 62 I CB 2.058 39.757 38.000 -0.502 0.000 1.251 62 I HN 0.479 nan 8.210 nan 0.000 0.424 63 D N 5.636 126.071 120.400 0.058 0.000 2.193 63 D HA 0.702 5.342 4.640 -0.000 0.000 0.244 63 D C -0.890 175.702 176.300 0.486 0.000 1.064 63 D CA 0.045 54.206 54.000 0.267 0.000 0.845 63 D CB 1.969 42.906 40.800 0.228 0.000 1.148 63 D HN 0.285 nan 8.370 nan 0.000 0.464 64 L N 1.803 123.310 121.223 0.473 0.000 2.370 64 L HA 0.431 4.771 4.340 -0.000 0.000 0.266 64 L C -0.010 176.810 176.870 -0.084 0.000 1.002 64 L CA -0.833 54.179 54.840 0.288 0.000 0.818 64 L CB 1.743 43.906 42.059 0.173 0.000 1.325 64 L HN 0.179 nan 8.230 nan 0.000 0.418 65 K N 1.670 121.708 120.400 -0.603 0.000 2.172 65 K HA 0.735 5.055 4.320 -0.000 0.000 0.276 65 K C -0.835 175.543 176.600 -0.370 0.000 1.013 65 K CA -0.445 55.249 56.287 -0.988 0.000 0.913 65 K CB 1.221 32.991 32.500 -1.216 0.000 1.055 65 K HN 0.518 nan 8.250 nan 0.000 0.461 66 V N 0.360 120.112 119.914 -0.271 0.000 3.167 66 V HA 0.435 4.555 4.120 -0.000 0.000 0.310 66 V C -1.172 174.876 176.094 -0.077 0.000 1.207 66 V CA -1.197 61.034 62.300 -0.115 0.000 1.059 66 V CB 1.637 33.423 31.823 -0.061 0.000 1.079 66 V HN 0.767 nan 8.190 nan 0.000 0.446 67 Q N 2.516 122.291 119.800 -0.042 0.000 2.304 67 Q HA 0.341 4.681 4.340 -0.000 0.000 0.260 67 Q C -1.637 174.329 176.000 -0.058 0.000 0.965 67 Q CA -1.330 54.458 55.803 -0.025 0.000 0.898 67 Q CB 1.343 30.073 28.738 -0.014 0.000 1.196 67 Q HN 0.656 nan 8.270 nan 0.000 0.402 68 P HA -0.301 nan 4.420 nan 0.000 0.218 68 P C 0.559 177.803 177.300 -0.094 0.000 1.147 68 P CA 1.531 64.527 63.100 -0.173 0.000 0.827 68 P CB 0.285 31.831 31.700 -0.256 0.000 0.778 69 E N 0.036 120.202 120.200 -0.057 0.000 2.502 69 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 69 E C 1.687 178.269 176.600 -0.031 0.000 1.062 69 E CA 0.357 56.734 56.400 -0.038 0.000 0.867 69 E CB -0.610 29.075 29.700 -0.024 0.000 0.888 69 E HN 0.346 nan 8.360 nan 0.000 0.510 70 L N 0.279 121.482 121.223 -0.034 0.000 2.638 70 L HA 0.110 4.450 4.340 -0.000 0.000 0.232 70 L C 2.174 179.030 176.870 -0.024 0.000 1.099 70 L CA -0.093 54.732 54.840 -0.025 0.000 0.883 70 L CB 0.376 42.423 42.059 -0.019 0.000 1.136 70 L HN -0.097 nan 8.230 nan 0.000 0.492 71 V N 0.695 120.590 119.914 -0.032 0.000 2.332 71 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 71 V C 2.609 178.694 176.094 -0.015 0.000 1.055 71 V CA 2.245 64.533 62.300 -0.020 0.000 1.038 71 V CB -1.153 30.654 31.823 -0.027 0.000 0.651 71 V HN 0.571 nan 8.190 nan 0.000 0.450 72 G N 0.341 109.129 108.800 -0.021 0.000 2.421 72 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 72 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 72 G C 1.867 176.754 174.900 -0.021 0.000 1.171 72 G CA 1.373 46.462 45.100 -0.018 0.000 0.775 72 G HN 0.643 nan 8.290 nan 0.000 0.543 73 S N 0.383 116.070 115.700 -0.021 0.000 2.371 73 S HA 0.018 4.488 4.470 -0.000 0.000 0.224 73 S C 2.267 176.851 174.600 -0.027 0.000 1.029 73 S CA 0.988 59.174 58.200 -0.023 0.000 0.978 73 S CB -0.359 62.830 63.200 -0.019 0.000 0.833 73 S HN 0.086 nan 8.310 nan 0.000 0.466 74 L N 2.007 123.216 121.223 -0.023 0.000 1.994 74 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 74 L C 2.818 179.663 176.870 -0.041 0.000 1.071 74 L CA 1.658 56.483 54.840 -0.025 0.000 0.745 74 L CB -0.850 41.202 42.059 -0.011 0.000 0.892 74 L HN 0.241 nan 8.230 nan 0.000 0.431 75 R N -0.740 119.738 120.500 -0.037 0.000 2.261 75 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 75 R C 2.050 178.291 176.300 -0.098 0.000 1.141 75 R CA 1.113 57.176 56.100 -0.061 0.000 1.001 75 R CB -0.234 30.048 30.300 -0.030 0.000 0.866 75 R HN 0.323 nan 8.270 nan 0.000 0.468 76 K N 0.275 120.631 120.400 -0.073 0.000 2.366 76 K HA 0.002 4.322 4.320 -0.000 0.000 0.198 76 K C 0.306 176.852 176.600 -0.091 0.000 1.044 76 K CA 0.572 56.813 56.287 -0.075 0.000 0.973 76 K CB 0.265 32.735 32.500 -0.049 0.000 0.767 76 K HN 0.053 nan 8.250 nan 0.000 0.475 77 K N 1.569 121.914 120.400 -0.091 0.000 2.219 77 K HA 0.101 4.421 4.320 -0.000 0.000 0.258 77 K C -2.463 174.053 176.600 -0.138 0.000 1.008 77 K CA -1.632 54.601 56.287 -0.090 0.000 0.928 77 K CB 0.380 32.840 32.500 -0.067 0.000 0.983 77 K HN -0.065 nan 8.250 nan 0.000 0.484 78 P HA 0.075 nan 4.420 nan 0.000 0.286 78 P C 0.268 177.500 177.300 -0.114 0.000 1.269 78 P CA 0.091 63.113 63.100 -0.131 0.000 0.787 78 P CB 1.142 32.799 31.700 -0.072 0.000 0.920 79 G N 2.999 111.702 108.800 -0.162 0.000 2.213 79 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.226 79 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.226 79 G C -0.063 174.851 174.900 0.024 0.000 0.992 79 G CA -0.362 44.748 45.100 0.016 0.000 0.632 79 G HN 0.497 nan 8.290 nan 0.000 0.511 80 I N 1.088 121.534 120.570 -0.207 0.000 2.378 80 I HA 0.641 4.811 4.170 -0.000 0.000 0.291 80 I C -0.079 175.846 176.117 -0.320 0.000 0.992 80 I CA -1.169 60.072 61.300 -0.098 0.000 1.154 80 I CB 1.135 39.095 38.000 -0.067 0.000 1.315 80 I HN 0.045 nan 8.210 nan 0.000 0.448 81 Y N 5.528 125.832 120.300 0.006 0.000 2.662 81 Y HA 0.536 5.086 4.550 -0.000 0.000 0.335 81 Y C -2.407 173.517 175.900 0.040 0.000 1.066 81 Y CA -2.944 55.163 58.100 0.012 0.000 1.116 81 Y CB 0.496 38.952 38.460 -0.006 0.000 1.308 81 Y HN 0.339 nan 8.280 nan 0.000 0.502 82 P HA 0.154 nan 4.420 nan 0.000 0.268 82 P C -1.001 176.415 177.300 0.193 0.000 1.205 82 P CA -0.158 63.040 63.100 0.163 0.000 0.771 82 P CB 0.448 32.231 31.700 0.138 0.000 0.858 83 A N 3.331 126.267 122.820 0.194 0.000 2.567 83 A HA 0.011 4.331 4.320 -0.000 0.000 0.240 83 A C -0.587 177.113 177.584 0.194 0.000 1.053 83 A CA 0.583 52.752 52.037 0.220 0.000 0.755 83 A CB -0.909 18.256 19.000 0.274 0.000 0.978 83 A HN 0.542 nan 8.150 nan 0.000 0.507 84 Y N 3.668 123.986 120.300 0.029 0.000 2.331 84 Y HA 0.482 5.032 4.550 -0.000 0.000 0.338 84 Y C 0.498 176.396 175.900 -0.002 0.000 0.992 84 Y CA 0.380 58.462 58.100 -0.030 0.000 1.121 84 Y CB 0.214 38.585 38.460 -0.149 0.000 1.184 84 Y HN 1.022 nan 8.280 nan 0.000 0.469 88 K N 1.621 122.130 120.400 0.182 0.000 2.283 88 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 88 K C 0.655 177.326 176.600 0.119 0.000 1.048 88 K CA 1.036 57.418 56.287 0.159 0.000 0.948 88 K CB 0.388 32.951 32.500 0.105 0.000 0.742 88 K HN 0.574 nan 8.250 nan 0.000 0.458 89 E N -0.355 119.898 120.200 0.087 0.000 2.435 89 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 89 E C 1.193 177.623 176.600 -0.283 0.000 1.029 89 E CA 0.469 56.818 56.400 -0.086 0.000 0.865 89 E CB 0.240 29.865 29.700 -0.125 0.000 0.833 89 E HN 0.381 nan 8.360 nan 0.000 0.510 90 H N -2.417 116.729 119.070 0.127 0.000 3.255 90 H HA 0.119 4.675 4.556 -0.000 0.000 0.256 90 H C -0.216 175.036 175.328 -0.127 0.000 1.049 90 H CA 0.094 56.154 56.048 0.019 0.000 1.202 90 H CB 0.564 30.363 29.762 0.061 0.000 1.497 90 H HN 0.017 nan 8.280 nan 0.000 0.503 91 W N 0.796 122.188 121.300 0.155 0.000 2.736 91 W HA 0.572 5.232 4.660 0.000 0.000 0.355 91 W C -0.289 176.288 176.519 0.097 0.000 1.102 91 W CA -0.460 56.964 57.345 0.131 0.000 1.164 91 W CB 1.371 30.914 29.460 0.139 0.000 1.422 91 W HN -0.262 nan 8.180 nan 0.000 0.572 92 I N 1.198 121.964 120.570 0.327 0.000 2.769 92 I HA 0.337 4.507 4.170 -0.000 0.000 0.298 92 I C -0.603 175.655 176.117 0.236 0.000 1.128 92 I CA -0.914 60.514 61.300 0.213 0.000 1.031 92 I CB 2.082 40.155 38.000 0.122 0.000 1.235 92 I HN 0.231 nan 8.210 nan 0.000 0.423 93 T N 4.702 119.372 114.554 0.193 0.000 2.791 93 T HA 0.514 4.864 4.350 -0.000 0.000 0.288 93 T C -0.277 174.512 174.700 0.149 0.000 0.999 93 T CA -0.359 61.836 62.100 0.158 0.000 0.952 93 T CB 1.358 70.311 68.868 0.142 0.000 0.938 93 T HN 0.201 nan 8.240 nan 0.000 0.444 94 V N 5.089 125.054 119.914 0.085 0.000 2.427 94 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 94 V C 0.159 176.268 176.094 0.026 0.000 1.034 94 V CA -1.027 61.317 62.300 0.074 0.000 0.893 94 V CB 1.674 33.518 31.823 0.035 0.000 0.982 94 V HN 0.660 nan 8.190 nan 0.000 0.452 95 L N 6.549 127.821 121.223 0.080 0.000 2.315 95 L HA 0.415 4.755 4.340 -0.000 0.000 0.283 95 L C -0.304 176.553 176.870 -0.021 0.000 1.089 95 L CA 0.210 55.054 54.840 0.006 0.000 0.833 95 L CB 0.682 42.785 42.059 0.074 0.000 1.170 95 L HN 0.557 nan 8.230 nan 0.000 0.442 96 L N 5.719 126.900 121.223 -0.069 0.000 2.418 96 L HA 0.192 4.532 4.340 -0.000 0.000 0.265 96 L C 0.876 177.723 176.870 -0.039 0.000 1.143 96 L CA -0.298 54.505 54.840 -0.061 0.000 0.809 96 L CB 0.348 42.353 42.059 -0.090 0.000 1.124 96 L HN 0.765 nan 8.230 nan 0.000 0.456 97 N N -0.028 118.659 118.700 -0.021 0.000 2.747 97 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 97 N C -0.192 175.311 175.510 -0.011 0.000 1.107 97 N CA 0.837 53.879 53.050 -0.013 0.000 0.707 97 N CB -1.106 37.371 38.487 -0.016 0.000 1.054 97 N HN 0.889 nan 8.380 nan 0.000 0.555 98 G N -0.428 108.368 108.800 -0.007 0.000 3.108 98 G HA2 0.616 4.576 3.960 -0.000 0.000 0.268 98 G HA3 0.616 4.576 3.960 -0.000 0.000 0.268 98 G C -1.399 173.503 174.900 0.003 0.000 1.361 98 G CA -0.745 44.361 45.100 0.009 0.000 1.047 98 G HN -0.000 nan 8.290 nan 0.000 0.540 99 P HA 0.032 nan 4.420 nan 0.000 0.230 99 P C 0.528 177.818 177.300 -0.017 0.000 1.158 99 P CA 0.177 63.274 63.100 -0.005 0.000 0.769 99 P CB 0.444 32.142 31.700 -0.003 0.000 0.807 100 L N 1.170 122.383 121.223 -0.016 0.000 2.367 100 L HA 0.301 4.641 4.340 -0.000 0.000 0.275 100 L C 0.728 177.567 176.870 -0.051 0.000 1.129 100 L CA 0.226 55.047 54.840 -0.031 0.000 0.839 100 L CB 0.686 42.732 42.059 -0.022 0.000 1.133 100 L HN -0.035 nan 8.230 nan 0.000 0.453 101 G N 3.054 111.816 108.800 -0.063 0.000 2.442 101 G HA2 0.321 4.281 3.960 -0.000 0.000 0.249 101 G HA3 0.321 4.281 3.960 -0.000 0.000 0.249 101 G C 0.938 175.742 174.900 -0.161 0.000 1.263 101 G CA 0.196 45.241 45.100 -0.091 0.000 0.846 101 G HN 0.981 nan 8.290 nan 0.000 0.555 102 A N 2.233 124.925 122.820 -0.213 0.000 1.948 102 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 102 A C 2.234 179.401 177.584 -0.694 0.000 1.177 102 A CA 2.122 53.894 52.037 -0.443 0.000 0.636 102 A CB -0.362 18.417 19.000 -0.368 0.000 0.815 102 A HN 0.691 nan 8.150 nan 0.000 0.449 103 K N -0.601 119.584 120.400 -0.360 0.000 2.002 103 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 103 K C 2.109 178.621 176.600 -0.145 0.000 1.048 103 K CA 1.790 57.950 56.287 -0.212 0.000 0.930 103 K CB -0.177 32.282 32.500 -0.068 0.000 0.714 103 K HN 0.406 nan 8.250 nan 0.000 0.438 104 E N 1.025 121.158 120.200 -0.112 0.000 2.118 104 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 104 E C 1.772 178.339 176.600 -0.055 0.000 0.992 104 E CA 1.406 57.771 56.400 -0.058 0.000 0.804 104 E CB -0.173 29.498 29.700 -0.048 0.000 0.741 104 E HN 0.421 nan 8.360 nan 0.000 0.458 105 I N -0.370 120.125 120.570 -0.124 0.000 2.252 105 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 105 I C 2.099 178.204 176.117 -0.021 0.000 1.102 105 I CA 1.390 62.642 61.300 -0.080 0.000 1.385 105 I CB -0.394 37.532 38.000 -0.124 0.000 1.064 105 I HN 0.272 nan 8.210 nan 0.000 0.414 106 H N 0.156 119.153 119.070 -0.121 0.000 2.352 106 H HA -0.164 4.392 4.556 0.000 0.000 0.299 106 H C 2.567 177.924 175.328 0.047 0.000 1.097 106 H CA 1.514 57.465 56.048 -0.161 0.000 1.311 106 H CB 0.021 29.655 29.762 -0.214 0.000 1.377 106 H HN 0.393 nan 8.280 nan 0.000 0.504 107 S N 0.851 116.647 115.700 0.161 0.000 2.368 107 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 107 S C 2.120 176.799 174.600 0.132 0.000 1.029 107 S CA 0.780 59.062 58.200 0.137 0.000 0.988 107 S CB -0.572 62.679 63.200 0.085 0.000 0.838 107 S HN 0.294 nan 8.310 nan 0.000 0.462 108 L N 0.936 122.224 121.223 0.108 0.000 2.046 108 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 108 L C 2.587 179.551 176.870 0.156 0.000 1.077 108 L CA 0.903 55.806 54.840 0.104 0.000 0.747 108 L CB -0.625 41.481 42.059 0.078 0.000 0.896 108 L HN 0.294 nan 8.230 nan 0.000 0.432 109 I N -0.046 120.650 120.570 0.209 0.000 2.208 109 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 109 I C 2.564 178.836 176.117 0.258 0.000 1.097 109 I CA 1.423 62.894 61.300 0.285 0.000 1.363 109 I CB -0.964 37.261 38.000 0.374 0.000 1.051 109 I HN 0.327 nan 8.210 nan 0.000 0.413 110 E N 1.650 122.016 120.200 0.276 0.000 2.047 110 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 110 E C 1.681 178.408 176.600 0.213 0.000 0.987 110 E CA 1.617 58.183 56.400 0.278 0.000 0.799 110 E CB -0.133 29.718 29.700 0.252 0.000 0.752 110 E HN 0.352 nan 8.360 nan 0.000 0.449 111 D N -0.650 119.843 120.400 0.154 0.000 2.123 111 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 111 D C 1.915 178.264 176.300 0.082 0.000 0.992 111 D CA 1.538 55.599 54.000 0.100 0.000 0.833 111 D CB -0.568 40.272 40.800 0.066 0.000 0.954 111 D HN 0.141 nan 8.370 nan 0.000 0.455 112 S N -1.168 114.594 115.700 0.103 0.000 2.382 112 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 112 S C 1.775 176.464 174.600 0.148 0.000 1.027 112 S CA 0.549 58.802 58.200 0.089 0.000 0.991 112 S CB -0.428 62.868 63.200 0.161 0.000 0.823 112 S HN 0.234 nan 8.310 nan 0.000 0.469 113 F N 2.320 122.223 119.950 -0.077 0.000 2.075 113 F HA -0.053 4.474 4.527 -0.000 0.000 0.297 113 F C 2.562 178.343 175.800 -0.031 0.000 1.113 113 F CA 1.766 59.572 58.000 -0.322 0.000 1.218 113 F CB -0.514 38.077 39.000 -0.682 0.000 0.984 113 F HN 0.195 nan 8.300 nan 0.000 0.472 114 Q N -0.205 119.636 119.800 0.068 0.000 2.224 114 Q HA -0.107 4.233 4.340 -0.000 0.000 0.203 114 Q C 2.276 178.239 176.000 -0.061 0.000 0.970 114 Q CA 0.655 56.454 55.803 -0.006 0.000 0.865 114 Q CB -0.719 28.064 28.738 0.076 0.000 0.922 114 Q HN 0.356 nan 8.270 nan 0.000 0.445 115 L N 1.095 122.298 121.223 -0.032 0.000 2.465 115 L HA -0.041 4.299 4.340 -0.000 0.000 0.224 115 L C 1.142 177.974 176.870 -0.063 0.000 1.145 115 L CA 1.674 56.486 54.840 -0.047 0.000 0.834 115 L CB -0.601 41.426 42.059 -0.054 0.000 0.944 115 L HN 0.276 nan 8.230 nan 0.000 0.451 116 T N -4.107 110.405 114.554 -0.070 0.000 3.200 116 T HA 0.185 4.535 4.350 -0.000 0.000 0.284 116 T C 1.044 175.512 174.700 -0.387 0.000 1.009 116 T CA -0.564 61.497 62.100 -0.065 0.000 0.907 116 T CB 0.706 69.690 68.868 0.194 0.000 1.120 116 T HN -0.077 nan 8.240 nan 0.000 0.534 117 R N 0.000 120.214 120.500 -0.476 0.000 2.786 117 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 117 R CA 0.000 55.697 56.100 -0.672 0.000 0.921 117 R CB 0.000 30.076 30.300 -0.374 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535