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 2hgq_1_R DATA FIRST_RESID 3 DATA SEQUENCE RLTAYERRKF RVRNRIKRTG RLRLSVFRSL KHIYAQIIDD EKGVTLVSAS DATA SEQUENCE SLALKLKGNK TEVARQVGRA LAEKALALGI KQVAFDRGPY KYHGRVKALA DATA SEQUENCE EGAREGGLEF 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.016 176.300 -0.473 0.000 0.893 3 R CA 0.000 55.763 56.100 -0.563 0.000 0.921 3 R CB 0.000 30.099 30.300 -0.335 0.000 0.687 4 L N 2.715 123.820 121.223 -0.197 0.000 2.137 4 L HA -0.110 4.230 4.340 0.000 0.000 0.213 4 L C 2.092 178.964 176.870 0.003 0.000 1.085 4 L CA 2.324 57.138 54.840 -0.043 0.000 0.760 4 L CB -1.024 41.025 42.059 -0.016 0.000 0.893 4 L HN 0.444 nan 8.230 nan 0.000 0.434 5 T N 0.358 114.893 114.554 -0.033 0.000 2.411 5 T HA -0.271 4.079 4.350 0.000 0.000 0.240 5 T C 1.966 176.722 174.700 0.092 0.000 1.311 5 T CA 1.572 63.687 62.100 0.025 0.000 1.306 5 T CB -0.486 68.380 68.868 -0.003 0.000 0.872 5 T HN 0.447 nan 8.240 nan 0.000 0.390 6 A N 0.091 122.962 122.820 0.086 0.000 1.948 6 A HA -0.134 4.186 4.320 0.000 0.000 0.220 6 A C 2.164 179.894 177.584 0.244 0.000 1.177 6 A CA 1.770 53.901 52.037 0.155 0.000 0.636 6 A CB -1.376 17.713 19.000 0.149 0.000 0.815 6 A HN 0.759 nan 8.150 nan 0.000 0.449 7 Y N -0.253 120.062 120.300 0.026 0.000 2.114 7 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 7 Y C 2.756 178.661 175.900 0.009 0.000 1.165 7 Y CA 1.294 59.399 58.100 0.008 0.000 1.148 7 Y CB -0.170 38.298 38.460 0.012 0.000 0.972 7 Y HN 0.440 nan 8.280 nan 0.000 0.504 8 E N -0.083 120.257 120.200 0.233 0.000 2.058 8 E HA -0.262 4.088 4.350 0.000 0.000 0.194 8 E C 2.147 178.876 176.600 0.214 0.000 0.997 8 E CA 0.816 57.341 56.400 0.208 0.000 0.801 8 E CB -0.209 29.620 29.700 0.215 0.000 0.746 8 E HN 0.181 nan 8.360 nan 0.000 0.450 9 R N 1.127 121.776 120.500 0.247 0.000 2.224 9 R HA -0.228 4.112 4.340 0.000 0.000 0.255 9 R C 2.111 177.990 176.300 -0.702 0.000 1.130 9 R CA 1.763 57.921 56.100 0.096 0.000 0.957 9 R CB -0.380 29.971 30.300 0.085 0.000 0.907 9 R HN 0.075 nan 8.270 nan 0.000 0.446 10 R N 0.216 120.549 120.500 -0.278 0.000 2.151 10 R HA -0.087 4.253 4.340 0.000 0.000 0.220 10 R C 1.957 178.092 176.300 -0.276 0.000 1.120 10 R CA 1.771 57.686 56.100 -0.308 0.000 0.882 10 R CB -0.906 29.298 30.300 -0.160 0.000 0.806 10 R HN 0.088 nan 8.270 nan 0.000 0.440 11 K N 1.039 121.383 120.400 -0.093 0.000 2.374 11 K HA -0.178 4.142 4.320 0.000 0.000 0.202 11 K C 1.752 178.374 176.600 0.037 0.000 1.044 11 K CA 1.461 57.734 56.287 -0.024 0.000 0.933 11 K CB -0.672 31.851 32.500 0.038 0.000 0.745 11 K HN 0.356 nan 8.250 nan 0.000 0.474 12 F N -0.101 119.864 119.950 0.026 0.000 2.123 12 F HA 0.114 4.641 4.527 0.000 0.000 0.289 12 F C 2.133 177.948 175.800 0.025 0.000 1.099 12 F CA 0.685 58.702 58.000 0.028 0.000 1.234 12 F CB -1.050 37.971 39.000 0.035 0.000 1.034 12 F HN -0.154 nan 8.300 nan 0.000 0.479 13 R N 1.107 121.364 120.500 -0.405 0.000 2.139 13 R HA -0.120 4.220 4.340 0.000 0.000 0.243 13 R C 1.780 178.082 176.300 0.003 0.000 1.145 13 R CA 1.638 57.703 56.100 -0.059 0.000 0.976 13 R CB -0.627 29.483 30.300 -0.316 0.000 0.866 13 R HN 0.354 nan 8.270 nan 0.000 0.449 14 V N 1.226 121.093 119.914 -0.077 0.000 2.282 14 V HA -0.375 3.745 4.120 0.000 0.000 0.227 14 V C 2.312 178.421 176.094 0.025 0.000 0.985 14 V CA 2.087 64.364 62.300 -0.039 0.000 1.002 14 V CB -0.582 31.212 31.823 -0.049 0.000 0.655 14 V HN 0.447 nan 8.190 nan 0.000 0.484 15 R N 1.457 121.984 120.500 0.045 0.000 2.178 15 R HA -0.242 4.098 4.340 0.000 0.000 0.257 15 R C 2.017 178.358 176.300 0.068 0.000 1.163 15 R CA 2.107 58.238 56.100 0.053 0.000 0.981 15 R CB -1.901 28.437 30.300 0.063 0.000 0.878 15 R HN 0.925 nan 8.270 nan 0.000 0.454 16 N N 0.970 119.733 118.700 0.105 0.000 2.080 16 N HA -0.221 4.519 4.740 0.000 0.000 0.189 16 N C 1.970 177.535 175.510 0.091 0.000 1.036 16 N CA 1.244 54.355 53.050 0.102 0.000 0.846 16 N CB -0.524 38.046 38.487 0.139 0.000 1.015 16 N HN 0.253 nan 8.380 nan 0.000 0.423 17 R N 0.665 121.224 120.500 0.098 0.000 2.136 17 R HA -0.182 4.158 4.340 0.000 0.000 0.242 17 R C 2.262 178.600 176.300 0.065 0.000 1.131 17 R CA 2.076 58.231 56.100 0.092 0.000 0.937 17 R CB -0.422 29.906 30.300 0.046 0.000 0.863 17 R HN 0.188 nan 8.270 nan 0.000 0.435 18 I N 2.035 122.627 120.570 0.038 0.000 2.087 18 I HA -0.376 3.794 4.170 0.000 0.000 0.240 18 I C 2.627 178.763 176.117 0.031 0.000 1.054 18 I CA 1.800 63.115 61.300 0.024 0.000 1.311 18 I CB -0.767 37.241 38.000 0.013 0.000 1.024 18 I HN 0.267 nan 8.210 nan 0.000 0.402 19 K N 1.515 121.937 120.400 0.036 0.000 2.034 19 K HA -0.197 4.123 4.320 0.000 0.000 0.214 19 K C 0.533 177.154 176.600 0.035 0.000 1.051 19 K CA 1.228 57.534 56.287 0.032 0.000 0.931 19 K CB -0.303 32.217 32.500 0.032 0.000 0.715 19 K HN 0.193 nan 8.250 nan 0.000 0.446 20 R N 1.319 121.848 120.500 0.049 0.000 2.505 20 R HA -0.088 4.252 4.340 0.000 0.000 0.274 20 R C -0.011 176.318 176.300 0.049 0.000 0.955 20 R CA 1.130 57.264 56.100 0.057 0.000 1.109 20 R CB -0.839 29.519 30.300 0.096 0.000 0.890 20 R HN 0.424 nan 8.270 nan 0.000 0.415 21 T N -1.480 113.098 114.554 0.040 0.000 3.422 21 T HA 0.352 4.702 4.350 0.000 0.000 0.327 21 T C 0.461 175.179 174.700 0.029 0.000 0.840 21 T CA -0.555 61.565 62.100 0.033 0.000 1.126 21 T CB 1.423 70.304 68.868 0.022 0.000 1.008 21 T HN 0.635 nan 8.240 nan 0.000 0.485 22 G N 1.075 109.899 108.800 0.040 0.000 3.596 22 G HA2 0.441 4.401 3.960 0.000 0.000 0.274 22 G HA3 0.441 4.401 3.960 0.000 0.000 0.274 22 G C 0.898 175.819 174.900 0.035 0.000 1.007 22 G CA -0.554 44.566 45.100 0.034 0.000 0.825 22 G HN 0.588 nan 8.290 nan 0.000 0.508 23 R N -2.832 117.687 120.500 0.031 0.000 2.600 23 R HA -0.143 4.197 4.340 0.000 0.000 0.244 23 R C -0.163 176.149 176.300 0.020 0.000 0.725 23 R CA 1.234 57.348 56.100 0.023 0.000 1.696 23 R CB -1.549 28.761 30.300 0.017 0.000 1.218 23 R HN 0.365 nan 8.270 nan 0.000 0.546 24 L N 0.428 121.667 121.223 0.028 0.000 2.327 24 L HA 0.710 5.050 4.340 0.000 0.000 0.258 24 L C -0.672 176.203 176.870 0.008 0.000 1.024 24 L CA -0.466 54.381 54.840 0.012 0.000 0.825 24 L CB 1.901 43.964 42.059 0.007 0.000 1.386 24 L HN 0.289 nan 8.230 nan 0.000 0.417 25 R N 1.443 121.923 120.500 -0.034 0.000 2.584 25 R HA 0.673 5.013 4.340 0.000 0.000 0.276 25 R C -1.708 174.520 176.300 -0.121 0.000 1.046 25 R CA -0.766 55.278 56.100 -0.093 0.000 0.906 25 R CB 1.392 31.633 30.300 -0.099 0.000 1.215 25 R HN 0.413 nan 8.270 nan 0.000 0.449 26 L N 1.590 122.714 121.223 -0.164 0.000 2.325 26 L HA 0.520 4.860 4.340 0.000 0.000 0.279 26 L C -0.827 175.922 176.870 -0.201 0.000 1.054 26 L CA -0.068 54.682 54.840 -0.149 0.000 0.804 26 L CB 2.058 44.048 42.059 -0.114 0.000 1.200 26 L HN 0.844 nan 8.230 nan 0.000 0.436 27 S N 3.867 119.443 115.700 -0.207 0.000 2.567 27 S HA 0.237 4.707 4.470 0.000 0.000 0.262 27 S C 0.407 174.864 174.600 -0.239 0.000 1.237 27 S CA -0.341 57.709 58.200 -0.250 0.000 1.093 27 S CB 0.402 63.425 63.200 -0.294 0.000 1.095 27 S HN 0.571 nan 8.310 nan 0.000 0.489 28 V N 3.730 123.541 119.914 -0.170 0.000 4.084 28 V HA 0.267 4.387 4.120 0.000 0.000 0.270 28 V C 0.347 176.453 176.094 0.020 0.000 0.912 28 V CA 1.290 63.547 62.300 -0.072 0.000 0.918 28 V CB 0.433 32.225 31.823 -0.051 0.000 1.196 28 V HN 0.830 nan 8.190 nan 0.000 0.422 29 F N 1.542 121.425 119.950 -0.112 0.000 3.064 29 F HA 0.264 4.791 4.527 0.000 0.000 0.300 29 F C 0.247 176.056 175.800 0.015 0.000 1.186 29 F CA -0.011 57.924 58.000 -0.109 0.000 0.775 29 F CB -0.804 38.047 39.000 -0.248 0.000 1.724 29 F HN 0.822 nan 8.300 nan 0.000 0.470 30 R N 0.357 121.015 120.500 0.262 0.000 3.411 30 R HA -0.261 4.079 4.340 0.000 0.000 0.632 30 R C 0.375 176.790 176.300 0.193 0.000 0.241 30 R CA 0.671 56.893 56.100 0.205 0.000 1.943 30 R CB -1.628 28.806 30.300 0.223 0.000 0.855 30 R HN 1.019 nan 8.270 nan 0.000 0.627 31 S N -1.629 114.141 115.700 0.117 0.000 3.639 31 S HA -0.163 4.307 4.470 0.000 0.000 0.806 31 S C 0.623 175.253 174.600 0.049 0.000 1.494 31 S CA 0.577 58.805 58.200 0.046 0.000 1.280 31 S CB -0.088 63.066 63.200 -0.077 0.000 0.406 31 S HN 0.607 nan 8.310 nan 0.000 0.592 32 L N 3.329 124.561 121.223 0.016 0.000 2.371 32 L HA 0.263 4.603 4.340 0.000 0.000 0.176 32 L C 2.398 179.280 176.870 0.020 0.000 1.180 32 L CA 1.442 56.289 54.840 0.012 0.000 2.605 32 L CB -0.649 41.407 42.059 -0.004 0.000 2.523 32 L HN 0.842 nan 8.230 nan 0.000 0.897 33 K N -1.027 119.377 120.400 0.007 0.000 2.259 33 K HA -0.337 3.983 4.320 0.000 0.000 0.206 33 K C 2.008 178.607 176.600 -0.001 0.000 1.044 33 K CA 1.761 58.047 56.287 -0.002 0.000 0.931 33 K CB -0.406 32.089 32.500 -0.008 0.000 0.726 33 K HN 0.400 nan 8.250 nan 0.000 0.467 34 H N 0.992 119.983 119.070 -0.133 0.000 2.280 34 H HA -0.134 4.422 4.556 0.000 0.000 0.294 34 H C 0.615 175.787 175.328 -0.260 0.000 1.064 34 H CA 1.550 57.444 56.048 -0.256 0.000 1.208 34 H CB -0.450 29.119 29.762 -0.321 0.000 1.365 34 H HN 0.068 nan 8.280 nan 0.000 0.511 35 I N 0.045 120.502 120.570 -0.188 0.000 3.288 35 I HA -0.065 4.105 4.170 0.000 0.000 0.319 35 I C -0.706 175.445 176.117 0.056 0.000 1.188 35 I CA 1.859 63.096 61.300 -0.106 0.000 1.443 35 I CB -0.201 37.810 38.000 0.018 0.000 1.290 35 I HN 0.591 nan 8.210 nan 0.000 0.560 36 Y N 4.502 124.778 120.300 -0.040 0.000 2.691 36 Y HA 0.456 5.006 4.550 0.000 0.000 0.377 36 Y C -1.725 174.207 175.900 0.053 0.000 1.283 36 Y CA -1.196 56.902 58.100 -0.003 0.000 1.612 36 Y CB -0.498 37.946 38.460 -0.027 0.000 1.410 36 Y HN 0.965 nan 8.280 nan 0.000 0.551 37 A N 5.927 128.763 122.820 0.027 0.000 2.343 37 A HA 0.763 5.083 4.320 0.000 0.000 0.308 37 A C -1.195 176.238 177.584 -0.251 0.000 1.092 37 A CA -0.323 51.593 52.037 -0.202 0.000 0.751 37 A CB 1.416 20.388 19.000 -0.047 0.000 1.203 37 A HN 0.908 nan 8.150 nan 0.000 0.452 38 Q N 1.958 121.543 119.800 -0.360 0.000 2.342 38 Q HA 0.794 5.134 4.340 0.000 0.000 0.267 38 Q C -1.224 174.702 176.000 -0.124 0.000 1.038 38 Q CA -0.640 55.048 55.803 -0.193 0.000 0.832 38 Q CB 1.604 30.198 28.738 -0.241 0.000 1.323 38 Q HN 0.597 nan 8.270 nan 0.000 0.448 39 I N 2.343 122.879 120.570 -0.057 0.000 2.440 39 I HA 0.426 4.596 4.170 0.000 0.000 0.294 39 I C -0.514 175.572 176.117 -0.052 0.000 0.995 39 I CA -0.740 60.527 61.300 -0.054 0.000 1.306 39 I CB 0.763 38.749 38.000 -0.023 0.000 1.407 39 I HN 0.591 nan 8.210 nan 0.000 0.501 40 I N 3.897 124.432 120.570 -0.058 0.000 3.191 40 I HA 0.411 4.581 4.170 0.000 0.000 0.313 40 I C -0.370 175.726 176.117 -0.035 0.000 1.193 40 I CA -0.416 60.855 61.300 -0.048 0.000 0.968 40 I CB 1.934 39.895 38.000 -0.065 0.000 1.262 40 I HN 0.696 nan 8.210 nan 0.000 0.456 41 D N 0.243 120.628 120.400 -0.025 0.000 3.237 41 D HA 0.209 4.849 4.640 0.000 0.000 0.227 41 D C -0.681 175.610 176.300 -0.015 0.000 1.378 41 D CA -0.183 53.809 54.000 -0.015 0.000 1.066 41 D CB -0.588 40.208 40.800 -0.008 0.000 1.237 41 D HN 0.378 nan 8.370 nan 0.000 0.629 42 D N 0.195 120.589 120.400 -0.009 0.000 2.414 42 D HA -0.024 4.616 4.640 0.000 0.000 0.242 42 D C 0.338 176.630 176.300 -0.012 0.000 1.129 42 D CA 0.019 54.014 54.000 -0.008 0.000 0.885 42 D CB 0.660 41.458 40.800 -0.004 0.000 1.198 42 D HN 0.135 nan 8.370 nan 0.000 0.437 43 E N 3.168 123.359 120.200 -0.014 0.000 2.565 43 E HA -0.096 4.254 4.350 0.000 0.000 0.212 43 E C 1.123 177.716 176.600 -0.012 0.000 1.341 43 E CA 0.066 56.456 56.400 -0.017 0.000 1.236 43 E CB -0.177 29.512 29.700 -0.018 0.000 1.246 43 E HN 0.431 nan 8.360 nan 0.000 0.446 44 K N -0.334 120.060 120.400 -0.010 0.000 2.144 44 K HA -0.217 4.103 4.320 0.000 0.000 0.209 44 K C 1.641 178.237 176.600 -0.007 0.000 1.047 44 K CA 1.617 57.900 56.287 -0.007 0.000 0.927 44 K CB -0.114 32.383 32.500 -0.005 0.000 0.716 44 K HN 0.489 nan 8.250 nan 0.000 0.454 45 G N -0.458 108.336 108.800 -0.010 0.000 3.345 45 G HA2 -0.195 3.765 3.960 0.000 0.000 0.199 45 G HA3 -0.195 3.765 3.960 0.000 0.000 0.199 45 G C 0.322 175.215 174.900 -0.011 0.000 1.057 45 G CA -0.028 45.065 45.100 -0.010 0.000 0.865 45 G HN 0.176 nan 8.290 nan 0.000 0.449 46 V N -0.085 119.824 119.914 -0.009 0.000 3.503 46 V HA 0.731 4.851 4.120 0.000 0.000 0.300 46 V C 0.333 176.420 176.094 -0.012 0.000 1.099 46 V CA 0.785 63.081 62.300 -0.007 0.000 1.117 46 V CB 0.956 32.776 31.823 -0.004 0.000 1.122 46 V HN 0.660 nan 8.190 nan 0.000 0.476 47 T N 1.721 116.270 114.554 -0.009 0.000 4.009 47 T HA 0.340 4.690 4.350 0.000 0.000 0.323 47 T C 0.215 174.913 174.700 -0.002 0.000 0.760 47 T CA -0.514 61.578 62.100 -0.012 0.000 0.987 47 T CB 0.608 69.467 68.868 -0.016 0.000 1.070 47 T HN 0.682 nan 8.240 nan 0.000 0.471 48 L N 1.602 122.824 121.223 -0.002 0.000 2.316 48 L HA -0.118 4.222 4.340 0.000 0.000 0.248 48 L C 1.342 178.221 176.870 0.016 0.000 1.076 48 L CA 1.506 56.349 54.840 0.006 0.000 0.857 48 L CB -0.288 41.775 42.059 0.005 0.000 0.939 48 L HN 0.440 nan 8.230 nan 0.000 0.419 49 V N -1.345 118.583 119.914 0.023 0.000 3.019 49 V HA 0.415 4.535 4.120 0.000 0.000 0.317 49 V C -0.328 175.808 176.094 0.071 0.000 1.094 49 V CA -0.401 61.923 62.300 0.041 0.000 1.000 49 V CB 2.101 33.946 31.823 0.036 0.000 1.060 49 V HN 0.566 nan 8.190 nan 0.000 0.443 50 S N 4.502 120.267 115.700 0.109 0.000 2.438 50 S HA 0.686 5.156 4.470 0.000 0.000 0.293 50 S C 0.848 175.585 174.600 0.228 0.000 1.141 50 S CA 0.015 58.356 58.200 0.235 0.000 1.080 50 S CB 1.236 64.581 63.200 0.242 0.000 0.978 50 S HN 1.615 nan 8.310 nan 0.000 0.479 51 A N 3.836 126.869 122.820 0.355 0.000 2.106 51 A HA 0.044 4.364 4.320 0.000 0.000 0.207 51 A C 1.291 178.951 177.584 0.127 0.000 1.226 51 A CA 1.604 53.791 52.037 0.251 0.000 0.783 51 A CB -1.326 17.871 19.000 0.329 0.000 0.826 51 A HN 1.826 nan 8.150 nan 0.000 0.507 52 S N -0.875 114.878 115.700 0.090 0.000 2.664 52 S HA 0.495 4.965 4.470 0.000 0.000 0.262 52 S C -0.318 174.152 174.600 -0.217 0.000 1.229 52 S CA 0.153 58.323 58.200 -0.049 0.000 1.151 52 S CB 0.874 64.082 63.200 0.013 0.000 1.054 52 S HN 1.313 nan 8.310 nan 0.000 0.483 53 S N 3.329 118.885 115.700 -0.239 0.000 2.544 53 S HA 0.099 4.569 4.470 0.000 0.000 0.290 53 S C 0.560 175.064 174.600 -0.161 0.000 1.276 53 S CA -0.703 57.343 58.200 -0.256 0.000 1.075 53 S CB 0.046 63.146 63.200 -0.167 0.000 0.849 53 S HN 1.023 nan 8.310 nan 0.000 0.494 54 L N 3.199 124.331 121.223 -0.152 0.000 7.243 54 L HA 0.020 4.360 4.340 0.000 0.000 0.270 54 L C 1.145 177.979 176.870 -0.060 0.000 1.749 54 L CA 0.684 55.472 54.840 -0.088 0.000 0.645 54 L CB -1.317 40.699 42.059 -0.072 0.000 1.408 54 L HN 0.868 nan 8.230 nan 0.000 0.296 55 A N 2.825 125.613 122.820 -0.055 0.000 3.077 55 A HA 0.254 4.574 4.320 0.000 0.000 0.255 55 A C 0.420 177.989 177.584 -0.026 0.000 1.728 55 A CA -0.663 51.351 52.037 -0.038 0.000 1.383 55 A CB -0.741 18.238 19.000 -0.035 0.000 1.097 55 A HN 0.327 nan 8.150 nan 0.000 0.634 56 L N 0.899 122.108 121.223 -0.024 0.000 2.742 56 L HA -0.118 4.222 4.340 0.000 0.000 0.297 56 L C 1.669 178.532 176.870 -0.012 0.000 1.238 56 L CA 1.137 55.967 54.840 -0.017 0.000 0.895 56 L CB -0.278 41.772 42.059 -0.016 0.000 1.166 56 L HN 0.744 nan 8.230 nan 0.000 0.494 57 K N 4.011 124.406 120.400 -0.008 0.000 2.464 57 K HA 0.126 4.446 4.320 0.000 0.000 0.206 57 K C -0.306 176.292 176.600 -0.003 0.000 1.186 57 K CA 0.020 56.304 56.287 -0.005 0.000 0.990 57 K CB 0.674 33.172 32.500 -0.003 0.000 1.003 57 K HN 0.382 nan 8.250 nan 0.000 0.562 58 L N 1.619 122.841 121.223 -0.003 0.000 4.229 58 L HA 0.204 4.544 4.340 0.000 0.000 0.216 58 L C -0.563 176.306 176.870 -0.002 0.000 1.065 58 L CA 0.191 55.029 54.840 -0.002 0.000 1.416 58 L CB -0.017 42.041 42.059 -0.000 0.000 1.749 58 L HN -0.178 nan 8.230 nan 0.000 0.731 59 K N 0.907 121.305 120.400 -0.003 0.000 2.444 59 K HA 0.126 4.446 4.320 0.000 0.000 0.200 59 K C 1.404 178.003 176.600 -0.002 0.000 1.045 59 K CA 0.979 57.264 56.287 -0.003 0.000 0.934 59 K CB -0.570 31.927 32.500 -0.005 0.000 0.756 59 K HN 0.715 nan 8.250 nan 0.000 0.477 60 G N 0.842 109.641 108.800 -0.001 0.000 2.597 60 G HA2 -0.185 3.775 3.960 0.000 0.000 0.283 60 G HA3 -0.185 3.775 3.960 0.000 0.000 0.283 60 G C 0.315 175.216 174.900 0.001 0.000 1.319 60 G CA -0.450 44.650 45.100 -0.000 0.000 1.054 60 G HN 0.283 nan 8.290 nan 0.000 0.583 61 N N 0.363 119.065 118.700 0.002 0.000 2.886 61 N HA -0.072 4.668 4.740 0.000 0.000 0.204 61 N C 0.129 175.641 175.510 0.003 0.000 1.727 61 N CA 0.546 53.598 53.050 0.004 0.000 0.971 61 N CB 0.045 38.535 38.487 0.005 0.000 1.317 61 N HN 0.139 nan 8.380 nan 0.000 0.489 62 K N 0.769 121.171 120.400 0.002 0.000 2.333 62 K HA 0.112 4.432 4.320 0.000 0.000 0.241 62 K C 0.888 177.489 176.600 0.002 0.000 1.193 62 K CA -0.075 56.214 56.287 0.003 0.000 1.142 62 K CB -0.153 32.349 32.500 0.004 0.000 1.731 62 K HN 0.010 nan 8.250 nan 0.000 0.344 63 T N -0.042 114.511 114.554 -0.002 0.000 3.052 63 T HA -0.127 4.223 4.350 0.000 0.000 0.270 63 T C 1.549 176.249 174.700 0.000 0.000 1.147 63 T CA 1.067 63.161 62.100 -0.010 0.000 1.089 63 T CB 0.096 68.947 68.868 -0.029 0.000 0.875 63 T HN 0.325 nan 8.240 nan 0.000 0.541 64 E N 1.299 121.502 120.200 0.005 0.000 2.170 64 E HA -0.051 4.299 4.350 0.000 0.000 0.191 64 E C 2.291 178.897 176.600 0.011 0.000 0.981 64 E CA 0.621 57.027 56.400 0.010 0.000 0.830 64 E CB -0.486 29.220 29.700 0.010 0.000 0.775 64 E HN 0.402 nan 8.360 nan 0.000 0.470 65 V N -0.514 119.405 119.914 0.008 0.000 2.317 65 V HA -0.320 3.800 4.120 0.000 0.000 0.251 65 V C 2.090 178.192 176.094 0.014 0.000 1.065 65 V CA 2.121 64.426 62.300 0.009 0.000 1.049 65 V CB -1.455 30.372 31.823 0.006 0.000 0.651 65 V HN 0.261 nan 8.190 nan 0.000 0.450 66 A N 1.372 124.201 122.820 0.015 0.000 1.823 66 A HA -0.188 4.131 4.320 0.000 0.000 0.214 66 A C 2.334 179.935 177.584 0.027 0.000 1.227 66 A CA 2.582 54.632 52.037 0.022 0.000 0.616 66 A CB -1.057 17.953 19.000 0.017 0.000 0.874 66 A HN 0.620 nan 8.150 nan 0.000 0.455 67 R N -0.061 120.454 120.500 0.026 0.000 2.246 67 R HA -0.253 4.087 4.340 0.000 0.000 0.266 67 R C 2.160 178.481 176.300 0.036 0.000 1.163 67 R CA 2.637 58.757 56.100 0.034 0.000 0.992 67 R CB -0.897 29.422 30.300 0.032 0.000 0.895 67 R HN 0.762 nan 8.270 nan 0.000 0.465 68 Q N -0.671 119.146 119.800 0.028 0.000 1.890 68 Q HA -0.112 4.228 4.340 0.000 0.000 0.208 68 Q C 2.086 178.103 176.000 0.030 0.000 0.982 68 Q CA 1.866 57.684 55.803 0.026 0.000 0.856 68 Q CB -0.587 28.161 28.738 0.018 0.000 0.915 68 Q HN 0.252 nan 8.270 nan 0.000 0.427 69 V N 1.158 121.089 119.914 0.028 0.000 2.357 69 V HA -0.347 3.773 4.120 0.000 0.000 0.257 69 V C 2.140 178.261 176.094 0.045 0.000 1.082 69 V CA 2.181 64.502 62.300 0.034 0.000 1.078 69 V CB -1.310 30.536 31.823 0.039 0.000 0.663 69 V HN 0.630 nan 8.190 nan 0.000 0.455 70 G N -0.449 108.378 108.800 0.046 0.000 2.666 70 G HA2 -0.262 3.698 3.960 0.000 0.000 0.215 70 G HA3 -0.262 3.698 3.960 0.000 0.000 0.215 70 G C 1.460 176.391 174.900 0.051 0.000 1.294 70 G CA 0.959 46.090 45.100 0.052 0.000 0.811 70 G HN 0.467 nan 8.290 nan 0.000 0.594 71 R N 0.886 121.417 120.500 0.051 0.000 2.178 71 R HA -0.226 4.114 4.340 0.000 0.000 0.257 71 R C 2.845 179.173 176.300 0.047 0.000 1.163 71 R CA 1.356 57.488 56.100 0.053 0.000 0.981 71 R CB -0.693 29.638 30.300 0.052 0.000 0.878 71 R HN 0.379 nan 8.270 nan 0.000 0.454 72 A N 1.685 124.529 122.820 0.040 0.000 1.836 72 A HA -0.202 4.118 4.320 0.000 0.000 0.215 72 A C 2.005 179.613 177.584 0.039 0.000 1.214 72 A CA 1.594 53.652 52.037 0.035 0.000 0.636 72 A CB -0.716 18.302 19.000 0.029 0.000 0.847 72 A HN 0.126 nan 8.150 nan 0.000 0.451 73 L N -0.129 121.121 121.223 0.046 0.000 2.123 73 L HA -0.292 4.048 4.340 0.000 0.000 0.217 73 L C 2.941 179.838 176.870 0.045 0.000 1.081 73 L CA 2.044 56.915 54.840 0.051 0.000 0.772 73 L CB -2.154 39.943 42.059 0.063 0.000 0.890 73 L HN 0.508 nan 8.230 nan 0.000 0.437 74 A N 0.191 123.039 122.820 0.047 0.000 1.852 74 A HA -0.286 4.034 4.320 0.000 0.000 0.217 74 A C 2.251 179.862 177.584 0.044 0.000 1.215 74 A CA 2.246 54.312 52.037 0.048 0.000 0.641 74 A CB -0.761 18.272 19.000 0.055 0.000 0.838 74 A HN 0.595 nan 8.150 nan 0.000 0.450 75 E N -0.059 120.166 120.200 0.043 0.000 2.106 75 E HA -0.217 4.133 4.350 0.000 0.000 0.192 75 E C 2.071 178.690 176.600 0.032 0.000 0.984 75 E CA 1.039 57.462 56.400 0.038 0.000 0.806 75 E CB -0.349 29.373 29.700 0.037 0.000 0.750 75 E HN 0.712 nan 8.360 nan 0.000 0.458 76 K N 2.184 122.603 120.400 0.032 0.000 2.015 76 K HA -0.283 4.037 4.320 0.000 0.000 0.220 76 K C 2.118 178.735 176.600 0.028 0.000 1.055 76 K CA 2.091 58.395 56.287 0.029 0.000 0.951 76 K CB -0.510 32.010 32.500 0.033 0.000 0.725 76 K HN 0.125 nan 8.250 nan 0.000 0.449 77 A N 3.260 126.098 122.820 0.031 0.000 1.855 77 A HA -0.103 4.217 4.320 0.000 0.000 0.215 77 A C 2.362 179.961 177.584 0.025 0.000 1.191 77 A CA 1.625 53.678 52.037 0.027 0.000 0.613 77 A CB -0.839 18.177 19.000 0.027 0.000 0.829 77 A HN 0.577 nan 8.150 nan 0.000 0.442 78 L N -0.445 120.796 121.223 0.029 0.000 2.173 78 L HA -0.363 3.977 4.340 0.000 0.000 0.239 78 L C 2.098 178.982 176.870 0.024 0.000 1.123 78 L CA 3.828 58.685 54.840 0.028 0.000 0.847 78 L CB -1.531 40.548 42.059 0.033 0.000 0.940 78 L HN 0.423 nan 8.230 nan 0.000 0.450 79 A N -0.983 121.851 122.820 0.023 0.000 1.993 79 A HA 0.115 4.435 4.320 0.000 0.000 0.207 79 A C 2.168 179.762 177.584 0.017 0.000 1.224 79 A CA 0.487 52.535 52.037 0.019 0.000 0.749 79 A CB -0.436 18.575 19.000 0.018 0.000 0.884 79 A HN 0.471 nan 8.150 nan 0.000 0.467 80 L N 0.354 121.587 121.223 0.018 0.000 2.143 80 L HA -0.252 4.088 4.340 0.000 0.000 0.231 80 L C 1.488 178.367 176.870 0.015 0.000 1.106 80 L CA 2.381 57.231 54.840 0.017 0.000 0.827 80 L CB -1.370 40.701 42.059 0.020 0.000 0.915 80 L HN 0.429 nan 8.230 nan 0.000 0.448 81 G N -1.263 107.546 108.800 0.015 0.000 4.373 81 G HA2 0.466 4.426 3.960 0.000 0.000 0.337 81 G HA3 0.466 4.426 3.960 0.000 0.000 0.337 81 G C 0.940 175.847 174.900 0.013 0.000 1.442 81 G CA 0.161 45.269 45.100 0.013 0.000 1.150 81 G HN 0.527 nan 8.290 nan 0.000 0.517 82 I N -1.892 118.685 120.570 0.012 0.000 4.905 82 I HA -0.341 3.829 4.170 0.000 0.000 0.038 82 I C -0.180 175.946 176.117 0.014 0.000 0.635 82 I CA 1.323 62.630 61.300 0.012 0.000 0.224 82 I CB -0.672 37.334 38.000 0.010 0.000 0.328 82 I HN 0.262 nan 8.210 nan 0.000 0.151 83 K N 1.569 121.977 120.400 0.012 0.000 2.507 83 K HA 0.716 5.036 4.320 0.000 0.000 0.252 83 K C -1.206 175.402 176.600 0.013 0.000 0.943 83 K CA -0.478 55.817 56.287 0.013 0.000 0.808 83 K CB 2.159 34.666 32.500 0.012 0.000 1.142 83 K HN 0.418 nan 8.250 nan 0.000 0.426 84 Q N -0.020 119.789 119.800 0.015 0.000 2.685 84 Q HA 0.526 4.866 4.340 0.000 0.000 0.301 84 Q C -1.662 174.350 176.000 0.020 0.000 0.924 84 Q CA -1.017 54.796 55.803 0.016 0.000 0.755 84 Q CB 2.555 31.302 28.738 0.015 0.000 1.470 84 Q HN 0.406 nan 8.270 nan 0.000 0.434 85 V N -2.218 117.709 119.914 0.022 0.000 2.733 85 V HA 1.087 5.207 4.120 0.000 0.000 0.306 85 V C -0.890 175.229 176.094 0.041 0.000 1.084 85 V CA 0.096 62.414 62.300 0.030 0.000 0.905 85 V CB 1.003 32.838 31.823 0.020 0.000 1.010 85 V HN 1.064 nan 8.190 nan 0.000 0.424 86 A N 3.457 126.316 122.820 0.066 0.000 4.989 86 A HA 0.953 5.273 4.320 0.000 0.000 0.238 86 A C -1.343 176.360 177.584 0.197 0.000 0.962 86 A CA 0.174 52.271 52.037 0.100 0.000 0.608 86 A CB 0.655 19.700 19.000 0.074 0.000 1.893 86 A HN 1.822 nan 8.150 nan 0.000 0.923 87 F N -0.192 119.759 119.950 0.003 0.000 3.754 87 F HA 0.693 5.220 4.527 0.000 0.000 0.316 87 F C -1.318 174.494 175.800 0.020 0.000 1.326 87 F CA 0.634 58.642 58.000 0.012 0.000 0.958 87 F CB 0.890 39.895 39.000 0.009 0.000 1.703 87 F HN 0.995 nan 8.300 nan 0.000 0.497 88 D N 0.087 119.770 120.400 -1.194 0.000 2.865 88 D HA 0.211 4.851 4.640 0.000 0.000 0.343 88 D C -0.574 175.305 176.300 -0.703 0.000 1.372 88 D CA -0.328 53.191 54.000 -0.803 0.000 0.862 88 D CB 1.674 42.105 40.800 -0.616 0.000 1.425 88 D HN 0.417 nan 8.370 nan 0.000 0.501 89 R N 0.455 120.717 120.500 -0.396 0.000 0.930 89 R HA 0.570 4.910 4.340 0.000 0.000 0.070 89 R C 0.180 176.358 176.300 -0.203 0.000 0.839 89 R CA 1.712 57.668 56.100 -0.241 0.000 2.097 89 R CB -1.015 29.151 30.300 -0.223 0.000 0.677 89 R HN 1.087 nan 8.270 nan 0.000 0.749 90 G N -0.234 108.451 108.800 -0.190 0.000 3.326 90 G HA2 -0.023 3.937 3.960 0.000 0.000 0.681 90 G HA3 -0.023 3.937 3.960 0.000 0.000 0.681 90 G C -2.403 172.427 174.900 -0.116 0.000 1.255 90 G CA -0.260 44.730 45.100 -0.182 0.000 0.976 90 G HN 0.464 nan 8.290 nan 0.000 0.563 91 P HA 0.189 nan 4.420 nan 0.000 0.257 91 P C -0.075 177.302 177.300 0.129 0.000 1.281 91 P CA 0.564 63.673 63.100 0.015 0.000 0.826 91 P CB 0.108 31.861 31.700 0.088 0.000 1.237 92 Y N -0.565 119.685 120.300 -0.083 0.000 2.852 92 Y HA 0.271 4.821 4.550 0.000 0.000 0.350 92 Y C -0.776 175.036 175.900 -0.148 0.000 1.272 92 Y CA -1.729 56.343 58.100 -0.047 0.000 1.086 92 Y CB 0.755 39.220 38.460 0.007 0.000 1.408 92 Y HN -0.325 nan 8.280 nan 0.000 0.447 93 K N 1.238 120.595 120.400 -1.738 0.000 2.344 93 K HA 0.078 4.398 4.320 0.000 0.000 0.260 93 K C -1.535 174.764 176.600 -0.503 0.000 0.988 93 K CA 0.058 55.708 56.287 -1.060 0.000 0.909 93 K CB 0.109 31.869 32.500 -1.234 0.000 0.968 93 K HN 0.588 nan 8.250 nan 0.000 0.505 94 Y N 3.497 123.749 120.300 -0.079 0.000 2.751 94 Y HA 0.170 4.720 4.550 0.000 0.000 0.333 94 Y C 0.678 176.678 175.900 0.167 0.000 1.122 94 Y CA -0.410 57.739 58.100 0.081 0.000 1.367 94 Y CB -0.110 38.387 38.460 0.063 0.000 1.242 94 Y HN 0.722 nan 8.280 nan 0.000 0.505 95 H N -0.758 118.420 119.070 0.180 0.000 3.429 95 H HA 0.402 4.958 4.556 0.000 0.000 0.230 95 H C 0.389 175.807 175.328 0.149 0.000 0.948 95 H CA 0.628 56.778 56.048 0.170 0.000 1.035 95 H CB 0.233 30.114 29.762 0.200 0.000 1.350 95 H HN 0.563 nan 8.280 nan 0.000 0.600 96 G N 1.009 109.058 108.800 -1.251 0.000 3.252 96 G HA2 0.267 4.227 3.960 0.000 0.000 0.181 96 G HA3 0.267 4.227 3.960 0.000 0.000 0.181 96 G C 0.658 175.431 174.900 -0.212 0.000 1.187 96 G CA -0.510 44.105 45.100 -0.809 0.000 0.886 96 G HN 0.034 nan 8.290 nan 0.000 0.615 97 R N -0.768 119.685 120.500 -0.079 0.000 2.301 97 R HA -0.221 4.119 4.340 0.000 0.000 0.250 97 R C 2.512 178.821 176.300 0.014 0.000 1.102 97 R CA 2.182 58.284 56.100 0.003 0.000 0.933 97 R CB -1.406 28.924 30.300 0.051 0.000 0.955 97 R HN 0.448 nan 8.270 nan 0.000 0.439 98 V N 0.766 120.699 119.914 0.031 0.000 2.358 98 V HA -0.189 3.931 4.120 0.000 0.000 0.246 98 V C 2.462 178.553 176.094 -0.005 0.000 1.047 98 V CA 2.403 64.682 62.300 -0.034 0.000 1.035 98 V CB -0.355 31.384 31.823 -0.140 0.000 0.658 98 V HN 0.368 nan 8.190 nan 0.000 0.452 99 K N -0.064 120.364 120.400 0.048 0.000 2.113 99 K HA -0.170 4.150 4.320 0.000 0.000 0.208 99 K C 2.139 178.808 176.600 0.115 0.000 1.047 99 K CA 1.680 58.059 56.287 0.155 0.000 0.928 99 K CB -0.542 32.020 32.500 0.102 0.000 0.716 99 K HN 0.643 nan 8.250 nan 0.000 0.446 100 A N 1.949 124.797 122.820 0.047 0.000 1.837 100 A HA -0.222 4.098 4.320 0.000 0.000 0.216 100 A C 2.018 179.641 177.584 0.065 0.000 1.210 100 A CA 1.625 53.688 52.037 0.043 0.000 0.632 100 A CB -1.140 17.870 19.000 0.017 0.000 0.843 100 A HN 0.423 nan 8.150 nan 0.000 0.448 101 L N -0.429 120.827 121.223 0.055 0.000 2.103 101 L HA -0.279 4.061 4.340 0.000 0.000 0.215 101 L C 2.593 179.517 176.870 0.090 0.000 1.080 101 L CA 2.750 57.625 54.840 0.058 0.000 0.764 101 L CB -1.549 40.530 42.059 0.033 0.000 0.890 101 L HN 0.508 nan 8.230 nan 0.000 0.435 102 A N 0.338 123.244 122.820 0.143 0.000 1.836 102 A HA -0.274 4.046 4.320 0.000 0.000 0.215 102 A C 1.900 179.569 177.584 0.141 0.000 1.214 102 A CA 1.968 54.134 52.037 0.214 0.000 0.636 102 A CB -0.929 18.283 19.000 0.355 0.000 0.847 102 A HN 0.508 nan 8.150 nan 0.000 0.451 103 E N -0.043 120.228 120.200 0.118 0.000 2.208 103 E HA -0.133 4.217 4.350 0.000 0.000 0.202 103 E C 1.925 178.573 176.600 0.080 0.000 1.014 103 E CA 1.311 57.764 56.400 0.088 0.000 0.819 103 E CB -0.813 28.932 29.700 0.075 0.000 0.735 103 E HN 0.623 nan 8.360 nan 0.000 0.469 104 G N 0.913 109.759 108.800 0.076 0.000 2.511 104 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 104 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 104 G C 1.715 176.656 174.900 0.069 0.000 1.218 104 G CA 1.483 46.624 45.100 0.067 0.000 0.788 104 G HN 0.436 nan 8.290 nan 0.000 0.560 105 A N 0.853 123.717 122.820 0.074 0.000 1.884 105 A HA -0.193 4.127 4.320 0.000 0.000 0.219 105 A C 2.385 180.012 177.584 0.072 0.000 1.197 105 A CA 2.409 54.489 52.037 0.072 0.000 0.637 105 A CB -0.709 18.344 19.000 0.087 0.000 0.827 105 A HN 0.341 nan 8.150 nan 0.000 0.450 106 R N -0.137 120.410 120.500 0.079 0.000 2.191 106 R HA -0.254 4.086 4.340 0.000 0.000 0.248 106 R C 1.821 178.153 176.300 0.054 0.000 1.127 106 R CA 2.510 58.647 56.100 0.062 0.000 0.943 106 R CB -0.668 29.670 30.300 0.063 0.000 0.891 106 R HN 0.603 nan 8.270 nan 0.000 0.439 107 E N -0.659 119.584 120.200 0.072 0.000 2.051 107 E HA -0.091 4.259 4.350 0.000 0.000 0.192 107 E C 2.078 178.723 176.600 0.076 0.000 0.991 107 E CA 1.168 57.624 56.400 0.093 0.000 0.799 107 E CB -1.042 28.726 29.700 0.113 0.000 0.748 107 E HN 0.629 nan 8.360 nan 0.000 0.449 108 G N 1.173 110.013 108.800 0.066 0.000 2.663 108 G HA2 -0.336 3.624 3.960 0.000 0.000 0.222 108 G HA3 -0.336 3.624 3.960 0.000 0.000 0.222 108 G C 1.647 176.576 174.900 0.049 0.000 1.146 108 G CA 1.692 46.826 45.100 0.056 0.000 0.764 108 G HN 0.465 nan 8.290 nan 0.000 0.608 109 G N 0.035 108.861 108.800 0.044 0.000 2.437 109 G HA2 0.096 4.056 3.960 0.000 0.000 0.212 109 G HA3 0.096 4.056 3.960 0.000 0.000 0.212 109 G C 1.695 176.606 174.900 0.020 0.000 1.174 109 G CA 0.691 45.810 45.100 0.031 0.000 0.811 109 G HN 0.412 nan 8.290 nan 0.000 0.537 110 L N 0.753 121.982 121.223 0.010 0.000 2.089 110 L HA -0.110 4.230 4.340 0.000 0.000 0.213 110 L C 1.170 178.053 176.870 0.022 0.000 1.079 110 L CA 1.949 56.771 54.840 -0.031 0.000 0.758 110 L CB -0.272 41.745 42.059 -0.070 0.000 0.891 110 L HN 0.347 nan 8.230 nan 0.000 0.433 111 E N -0.450 119.804 120.200 0.091 0.000 2.360 111 E HA -0.284 4.066 4.350 0.000 0.000 0.238 111 E C -0.164 176.568 176.600 0.220 0.000 1.186 111 E CA 1.104 57.580 56.400 0.126 0.000 0.719 111 E CB -2.345 27.400 29.700 0.075 0.000 1.236 111 E HN 0.554 nan 8.360 nan 0.000 0.386 112 F N 0.000 119.956 119.950 0.011 0.000 2.286 112 F HA 0.000 4.527 4.527 0.000 0.000 0.279 112 F CA 0.000 58.005 58.000 0.009 0.000 1.383 112 F CB 0.000 39.005 39.000 0.008 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574