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 3mfx_1_A DATA FIRST_RESID 18 DATA SEQUENCE EHSSLETIEL FIQHLTEAXI LVNANGFIRS CNQRSAELLD CPQVSLKGQD DATA SEQUENCE WRNFLTEHHQ ARYDNLLSXX XXXXXXXXQP VQHPAQETTL ICASGKAKDV DATA SEQUENCE ELSISYIPGH EPXFVXVXHD L 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.622 176.600 0.036 0.000 1.382 18 E CA 0.000 56.416 56.400 0.027 0.000 0.976 18 E CB 0.000 29.722 29.700 0.037 0.000 0.812 19 H N 1.030 120.102 119.070 0.004 0.000 2.357 19 H HA -0.200 4.356 4.556 0.000 0.000 0.296 19 H C 2.083 177.410 175.328 -0.001 0.000 1.108 19 H CA 2.805 58.856 56.048 0.005 0.000 1.273 19 H CB 0.160 29.928 29.762 0.010 0.000 1.367 19 H HN 0.367 nan 8.280 nan 0.000 0.498 20 S N -1.103 114.629 115.700 0.053 0.000 2.374 20 S HA -0.213 4.244 4.470 -0.023 0.000 0.227 20 S C 2.284 176.841 174.600 -0.072 0.000 1.037 20 S CA 1.808 60.011 58.200 0.004 0.000 1.024 20 S CB -0.509 62.708 63.200 0.029 0.000 0.861 20 S HN 0.578 nan 8.310 nan 0.000 0.456 21 S N 1.489 117.146 115.700 -0.072 0.000 2.428 21 S HA 0.118 4.574 4.470 -0.023 0.000 0.230 21 S C 1.681 176.218 174.600 -0.105 0.000 1.014 21 S CA 0.456 58.606 58.200 -0.083 0.000 0.957 21 S CB -0.352 62.801 63.200 -0.078 0.000 0.784 21 S HN 0.412 nan 8.310 nan 0.000 0.499 22 L N 2.475 123.608 121.223 -0.149 0.000 2.043 22 L HA -0.170 4.156 4.340 -0.023 0.000 0.212 22 L C 2.120 178.912 176.870 -0.131 0.000 1.075 22 L CA 1.943 56.689 54.840 -0.157 0.000 0.752 22 L CB -1.159 40.748 42.059 -0.252 0.000 0.891 22 L HN 0.414 nan 8.230 nan 0.000 0.432 23 E N -1.258 118.846 120.200 -0.161 0.000 2.051 23 E HA -0.195 4.141 4.350 -0.023 0.000 0.192 23 E C 1.901 178.482 176.600 -0.032 0.000 0.991 23 E CA 1.846 58.193 56.400 -0.089 0.000 0.799 23 E CB -0.137 29.516 29.700 -0.079 0.000 0.748 23 E HN 0.512 nan 8.360 nan 0.000 0.449 24 T N 1.488 116.019 114.554 -0.039 0.000 2.622 24 T HA -0.168 4.168 4.350 -0.023 0.000 0.266 24 T C 2.013 176.729 174.700 0.026 0.000 1.047 24 T CA 1.217 63.307 62.100 -0.016 0.000 1.159 24 T CB -0.310 68.525 68.868 -0.054 0.000 0.863 24 T HN 0.016 nan 8.240 nan 0.000 0.422 25 I N 1.166 121.736 120.570 0.000 0.000 2.194 25 I HA -0.185 3.972 4.170 -0.023 0.000 0.246 25 I C 2.589 178.787 176.117 0.135 0.000 1.093 25 I CA 1.453 62.792 61.300 0.065 0.000 1.355 25 I CB -0.431 37.573 38.000 0.006 0.000 1.046 25 I HN 0.357 nan 8.210 nan 0.000 0.413 26 E N 0.797 121.033 120.200 0.061 0.000 2.077 26 E HA -0.240 4.097 4.350 -0.023 0.000 0.193 26 E C 2.345 178.995 176.600 0.084 0.000 0.989 26 E CA 1.237 57.668 56.400 0.052 0.000 0.800 26 E CB -0.188 29.520 29.700 0.013 0.000 0.746 26 E HN 0.478 nan 8.360 nan 0.000 0.452 27 L N 0.133 121.419 121.223 0.106 0.000 2.093 27 L HA -0.126 4.200 4.340 -0.023 0.000 0.208 27 L C 2.338 179.366 176.870 0.263 0.000 1.085 27 L CA 0.901 55.836 54.840 0.158 0.000 0.755 27 L CB -0.275 41.867 42.059 0.138 0.000 0.904 27 L HN 0.283 nan 8.230 nan 0.000 0.435 28 F N 0.501 120.479 119.950 0.047 0.000 2.102 28 F HA -0.266 4.247 4.527 -0.024 0.000 0.298 28 F C 2.238 178.076 175.800 0.064 0.000 1.105 28 F CA 1.461 59.468 58.000 0.011 0.000 1.239 28 F CB -0.142 38.833 39.000 -0.042 0.000 0.991 28 F HN -0.070 nan 8.300 nan 0.000 0.474 29 I N 0.660 121.216 120.570 -0.024 0.000 2.208 29 I HA -0.308 3.848 4.170 -0.023 0.000 0.245 29 I C 2.285 178.323 176.117 -0.131 0.000 1.097 29 I CA 1.397 62.611 61.300 -0.144 0.000 1.363 29 I CB -1.815 36.168 38.000 -0.028 0.000 1.051 29 I HN 0.322 nan 8.210 nan 0.000 0.413 30 Q N -0.578 119.198 119.800 -0.040 0.000 2.439 30 Q HA -0.200 4.126 4.340 -0.023 0.000 0.211 30 Q C 1.865 177.777 176.000 -0.146 0.000 0.978 30 Q CA 1.071 56.827 55.803 -0.078 0.000 0.897 30 Q CB -0.135 28.563 28.738 -0.066 0.000 0.956 30 Q HN 0.621 nan 8.270 nan 0.000 0.483 31 H N -1.016 117.950 119.070 -0.174 0.000 2.520 31 H HA 0.144 4.686 4.556 -0.024 0.000 0.279 31 H C 0.022 175.231 175.328 -0.198 0.000 0.990 31 H CA -0.001 55.950 56.048 -0.163 0.000 1.288 31 H CB 0.350 30.020 29.762 -0.152 0.000 1.446 31 H HN 0.063 nan 8.280 nan 0.000 0.538 32 L N 1.270 122.391 121.223 -0.169 0.000 2.461 32 L HA 0.043 4.369 4.340 -0.023 0.000 0.272 32 L C 1.160 177.952 176.870 -0.130 0.000 1.197 32 L CA 0.272 54.997 54.840 -0.192 0.000 0.836 32 L CB 0.603 42.493 42.059 -0.282 0.000 1.105 32 L HN 0.266 nan 8.230 nan 0.000 0.477 33 T N -2.672 111.820 114.554 -0.103 0.000 3.278 33 T HA 0.202 4.538 4.350 -0.023 0.000 0.251 33 T C 0.329 174.974 174.700 -0.091 0.000 1.039 33 T CA -0.351 61.700 62.100 -0.082 0.000 0.935 33 T CB -0.195 68.639 68.868 -0.056 0.000 1.034 33 T HN 0.451 nan 8.240 nan 0.000 0.575 34 E N 1.008 121.136 120.200 -0.119 0.000 2.199 34 E HA 0.672 5.009 4.350 -0.023 0.000 0.269 34 E C -0.143 176.362 176.600 -0.158 0.000 0.899 34 E CA -0.668 55.642 56.400 -0.150 0.000 0.772 34 E CB 2.257 31.856 29.700 -0.169 0.000 1.155 34 E HN 0.399 nan 8.360 nan 0.000 0.408 38 L N 7.528 128.728 121.223 -0.038 0.000 2.298 38 L HA 0.734 5.060 4.340 -0.023 0.000 0.284 38 L C -1.369 175.497 176.870 -0.007 0.000 1.013 38 L CA -0.248 54.577 54.840 -0.026 0.000 0.824 38 L CB 1.323 43.377 42.059 -0.008 0.000 1.221 38 L HN 0.444 nan 8.230 nan 0.000 0.418 39 V N 5.623 125.528 119.914 -0.016 0.000 2.864 39 V HA 0.624 4.730 4.120 -0.023 0.000 0.314 39 V C -0.422 175.742 176.094 0.116 0.000 1.073 39 V CA -0.621 61.686 62.300 0.011 0.000 0.956 39 V CB 2.267 33.983 31.823 -0.178 0.000 1.023 39 V HN 1.037 nan 8.190 nan 0.000 0.435 40 N N 4.501 123.302 118.700 0.167 0.000 2.405 40 N HA 0.483 5.209 4.740 -0.023 0.000 0.269 40 N C 0.914 176.596 175.510 0.286 0.000 1.249 40 N CA 0.107 53.293 53.050 0.226 0.000 0.974 40 N CB 0.804 39.415 38.487 0.205 0.000 1.204 40 N HN 0.693 nan 8.380 nan 0.000 0.565 41 A N -0.109 122.902 122.820 0.319 0.000 1.940 41 A HA -0.216 4.090 4.320 -0.023 0.000 0.219 41 A C 1.577 179.276 177.584 0.192 0.000 1.176 41 A CA 1.467 53.690 52.037 0.310 0.000 0.631 41 A CB -0.958 18.220 19.000 0.297 0.000 0.814 41 A HN 0.731 nan 8.150 nan 0.000 0.446 42 N N -0.662 118.186 118.700 0.246 0.000 2.573 42 N HA 0.042 4.769 4.740 -0.023 0.000 0.187 42 N C 1.159 176.837 175.510 0.281 0.000 1.107 42 N CA 1.212 54.445 53.050 0.306 0.000 0.918 42 N CB -0.078 38.665 38.487 0.426 0.000 0.966 42 N HN 0.754 nan 8.380 nan 0.000 0.448 43 G N -0.356 108.560 108.800 0.194 0.000 2.132 43 G HA2 -0.250 3.697 3.960 -0.023 0.000 0.234 43 G HA3 -0.250 3.697 3.960 -0.023 0.000 0.234 43 G C -0.332 174.568 174.900 0.001 0.000 0.989 43 G CA -0.427 44.746 45.100 0.122 0.000 0.676 43 G HN 0.233 nan 8.290 nan 0.000 0.522 44 F N 0.555 120.601 119.950 0.160 0.000 2.420 44 F HA 0.592 5.107 4.527 -0.020 0.000 0.342 44 F C 1.232 177.101 175.800 0.115 0.000 1.113 44 F CA -1.208 56.881 58.000 0.148 0.000 1.059 44 F CB 1.092 40.159 39.000 0.111 0.000 1.128 44 F HN -0.018 nan 8.300 nan 0.000 0.475 45 I N 4.105 124.830 120.570 0.259 0.000 2.664 45 I HA -0.022 4.134 4.170 -0.023 0.000 0.284 45 I C 1.316 177.528 176.117 0.159 0.000 1.154 45 I CA 0.237 61.639 61.300 0.170 0.000 1.402 45 I CB 0.645 38.743 38.000 0.162 0.000 1.395 45 I HN 0.640 nan 8.210 nan 0.000 0.545 46 R N 4.363 124.930 120.500 0.112 0.000 2.156 46 R HA 0.151 4.478 4.340 -0.023 0.000 0.207 46 R C 0.368 176.703 176.300 0.058 0.000 1.040 46 R CA 0.573 56.727 56.100 0.090 0.000 1.013 46 R CB 0.360 30.706 30.300 0.078 0.000 0.931 46 R HN 0.653 nan 8.270 nan 0.000 0.465 47 S N -1.502 114.222 115.700 0.040 0.000 2.550 47 S HA 0.680 5.136 4.470 -0.023 0.000 0.270 47 S C -1.412 173.190 174.600 0.004 0.000 1.145 47 S CA -0.343 57.870 58.200 0.021 0.000 0.852 47 S CB 0.807 64.014 63.200 0.012 0.000 1.119 47 S HN 0.441 nan 8.310 nan 0.000 0.465 48 C N 2.090 121.385 119.300 -0.009 0.000 3.320 48 C HA 0.908 5.355 4.460 -0.023 0.000 0.335 48 C C -1.126 173.836 174.990 -0.046 0.000 1.430 48 C CA -0.914 58.084 59.018 -0.033 0.000 1.271 48 C CB 0.542 28.261 27.740 -0.035 0.000 1.609 48 C HN 1.028 nan 8.230 nan 0.000 0.457 49 N N -0.221 118.438 118.700 -0.068 0.000 2.453 49 N HA 0.477 5.204 4.740 -0.023 0.000 0.290 49 N C 0.341 175.803 175.510 -0.079 0.000 1.250 49 N CA -0.624 52.380 53.050 -0.077 0.000 0.815 49 N CB 0.818 39.248 38.487 -0.096 0.000 1.381 49 N HN 0.852 nan 8.380 nan 0.000 0.510 50 Q N -0.081 119.671 119.800 -0.080 0.000 2.181 50 Q HA -0.005 4.321 4.340 -0.023 0.000 0.205 50 Q C 1.423 177.377 176.000 -0.076 0.000 0.980 50 Q CA 1.668 57.427 55.803 -0.072 0.000 0.862 50 Q CB -0.062 28.633 28.738 -0.071 0.000 0.905 50 Q HN 0.533 nan 8.270 nan 0.000 0.429 51 R N -0.129 120.320 120.500 -0.085 0.000 2.081 51 R HA -0.095 4.231 4.340 -0.023 0.000 0.235 51 R C 2.414 178.657 176.300 -0.095 0.000 1.131 51 R CA 1.583 57.631 56.100 -0.087 0.000 0.960 51 R CB -0.721 29.521 30.300 -0.096 0.000 0.856 51 R HN 0.567 nan 8.270 nan 0.000 0.436 52 S N 0.057 115.692 115.700 -0.108 0.000 2.383 52 S HA -0.035 4.421 4.470 -0.023 0.000 0.227 52 S C 2.188 176.701 174.600 -0.144 0.000 1.026 52 S CA 0.962 59.082 58.200 -0.132 0.000 0.981 52 S CB -0.135 62.982 63.200 -0.139 0.000 0.818 52 S HN 0.315 nan 8.310 nan 0.000 0.472 53 A N 1.713 124.466 122.820 -0.112 0.000 1.933 53 A HA -0.058 4.248 4.320 -0.023 0.000 0.218 53 A C 2.155 179.693 177.584 -0.077 0.000 1.175 53 A CA 1.773 53.753 52.037 -0.094 0.000 0.628 53 A CB -0.835 18.129 19.000 -0.060 0.000 0.814 53 A HN 0.628 nan 8.150 nan 0.000 0.444 54 E N 0.033 120.192 120.200 -0.069 0.000 2.028 54 E HA -0.134 4.203 4.350 -0.023 0.000 0.191 54 E C 1.881 178.449 176.600 -0.053 0.000 0.988 54 E CA 1.311 57.680 56.400 -0.051 0.000 0.799 54 E CB -0.408 29.263 29.700 -0.048 0.000 0.755 54 E HN 0.513 nan 8.360 nan 0.000 0.447 55 L N -0.322 120.859 121.223 -0.070 0.000 2.083 55 L HA -0.100 4.227 4.340 -0.023 0.000 0.209 55 L C 1.478 178.303 176.870 -0.075 0.000 1.083 55 L CA 0.970 55.771 54.840 -0.065 0.000 0.752 55 L CB -0.005 42.008 42.059 -0.076 0.000 0.899 55 L HN 0.217 nan 8.230 nan 0.000 0.433 56 L N -0.198 120.944 121.223 -0.134 0.000 2.591 56 L HA 0.031 4.357 4.340 -0.023 0.000 0.228 56 L C 0.416 177.259 176.870 -0.046 0.000 1.133 56 L CA 0.597 55.332 54.840 -0.175 0.000 0.880 56 L CB -0.654 41.097 42.059 -0.514 0.000 1.033 56 L HN 0.228 nan 8.230 nan 0.000 0.450 57 D N -1.390 118.995 120.400 -0.025 0.000 2.811 57 D HA -0.240 4.386 4.640 -0.023 0.000 0.231 57 D C -0.047 176.275 176.300 0.038 0.000 1.157 57 D CA 0.772 54.781 54.000 0.014 0.000 0.716 57 D CB -1.296 39.527 40.800 0.039 0.000 1.077 57 D HN 0.360 nan 8.370 nan 0.000 0.428 58 C N 0.757 120.066 119.300 0.015 0.000 2.455 58 C HA 0.590 5.036 4.460 -0.023 0.000 0.320 58 C C -2.215 172.786 174.990 0.018 0.000 1.226 58 C CA -1.783 57.266 59.018 0.051 0.000 1.569 58 C CB 1.568 29.370 27.740 0.103 0.000 2.200 58 C HN 0.055 nan 8.230 nan 0.000 0.491 59 P HA 0.050 nan 4.420 nan 0.000 0.268 59 P C 0.257 177.564 177.300 0.012 0.000 1.205 59 P CA 0.620 63.729 63.100 0.015 0.000 0.771 59 P CB 0.613 32.326 31.700 0.022 0.000 0.858 60 Q N 1.884 121.681 119.800 -0.005 0.000 2.112 60 Q HA -0.159 4.167 4.340 -0.023 0.000 0.206 60 Q C 1.775 177.780 176.000 0.009 0.000 0.987 60 Q CA 1.715 57.512 55.803 -0.010 0.000 0.858 60 Q CB -0.304 28.420 28.738 -0.022 0.000 0.905 60 Q HN 0.296 nan 8.270 nan 0.000 0.420 61 V N -0.150 119.772 119.914 0.014 0.000 2.720 61 V HA -0.187 3.920 4.120 -0.023 0.000 0.256 61 V C 1.653 177.771 176.094 0.040 0.000 1.082 61 V CA 2.130 64.444 62.300 0.023 0.000 1.101 61 V CB -0.068 31.766 31.823 0.018 0.000 0.693 61 V HN 0.316 nan 8.190 nan 0.000 0.479 62 S N -0.660 115.069 115.700 0.049 0.000 2.478 62 S HA 0.174 4.631 4.470 -0.023 0.000 0.222 62 S C 1.658 176.321 174.600 0.107 0.000 1.008 62 S CA 0.512 58.756 58.200 0.073 0.000 0.928 62 S CB 0.116 63.361 63.200 0.075 0.000 0.781 62 S HN 0.534 nan 8.310 nan 0.000 0.518 63 L N 1.414 122.693 121.223 0.094 0.000 2.027 63 L HA 0.012 4.338 4.340 -0.023 0.000 0.206 63 L C 1.303 178.253 176.870 0.133 0.000 1.074 63 L CA 0.921 55.832 54.840 0.118 0.000 0.745 63 L CB -0.195 41.882 42.059 0.029 0.000 0.898 63 L HN 0.211 nan 8.230 nan 0.000 0.433 64 K N -0.193 120.264 120.400 0.095 0.000 2.484 64 K HA 0.095 4.402 4.320 -0.023 0.000 0.280 64 K C 0.854 177.534 176.600 0.132 0.000 1.013 64 K CA 0.878 57.227 56.287 0.102 0.000 1.029 64 K CB 0.392 32.934 32.500 0.069 0.000 0.902 64 K HN 0.331 nan 8.250 nan 0.000 0.481 65 G N 2.364 111.268 108.800 0.174 0.000 2.258 65 G HA2 -0.263 3.683 3.960 -0.023 0.000 0.233 65 G HA3 -0.263 3.683 3.960 -0.023 0.000 0.233 65 G C 0.001 175.104 174.900 0.338 0.000 1.006 65 G CA 0.006 45.230 45.100 0.208 0.000 0.620 65 G HN 0.644 nan 8.290 nan 0.000 0.511 66 Q N 0.527 120.501 119.800 0.290 0.000 2.396 66 Q HA 0.424 4.751 4.340 -0.023 0.000 0.221 66 Q C -0.603 175.516 176.000 0.198 0.000 1.025 66 Q CA -0.211 55.755 55.803 0.272 0.000 0.946 66 Q CB 0.728 29.602 28.738 0.227 0.000 1.224 66 Q HN 0.260 nan 8.270 nan 0.000 0.539 67 D N 0.948 121.307 120.400 -0.069 0.000 2.316 67 D HA -0.011 4.615 4.640 -0.023 0.000 0.245 67 D C 0.620 176.843 176.300 -0.128 0.000 1.171 67 D CA -0.445 53.270 54.000 -0.474 0.000 0.856 67 D CB 0.454 40.880 40.800 -0.624 0.000 1.090 67 D HN 0.657 nan 8.370 nan 0.000 0.476 68 W N 5.030 126.221 121.300 -0.182 0.000 2.424 68 W HA -0.132 4.514 4.660 -0.023 0.000 0.264 68 W C 0.770 177.245 176.519 -0.073 0.000 1.229 68 W CA 0.019 57.366 57.345 0.003 0.000 1.208 68 W CB -0.594 28.838 29.460 -0.047 0.000 1.127 68 W HN 0.390 nan 8.180 nan 0.000 0.588 69 R N 1.074 121.115 120.500 -0.765 0.000 2.237 69 R HA -0.104 4.222 4.340 -0.023 0.000 0.219 69 R C 1.743 177.701 176.300 -0.571 0.000 1.080 69 R CA 1.346 56.896 56.100 -0.915 0.000 0.995 69 R CB -0.406 29.490 30.300 -0.674 0.000 0.875 69 R HN 0.072 nan 8.270 nan 0.000 0.462 70 N N -0.502 117.900 118.700 -0.496 0.000 2.520 70 N HA -0.107 4.619 4.740 -0.023 0.000 0.185 70 N C 0.046 175.118 175.510 -0.730 0.000 1.068 70 N CA 0.961 53.649 53.050 -0.604 0.000 0.911 70 N CB 0.103 38.136 38.487 -0.758 0.000 0.961 70 N HN 0.201 nan 8.380 nan 0.000 0.446 71 F N 0.037 119.874 119.950 -0.187 0.000 2.639 71 F HA 0.361 4.873 4.527 -0.024 0.000 0.302 71 F C 0.641 176.340 175.800 -0.169 0.000 1.097 71 F CA -0.252 57.674 58.000 -0.122 0.000 1.294 71 F CB 0.200 39.169 39.000 -0.053 0.000 1.027 71 F HN -0.186 nan 8.300 nan 0.000 0.550 72 L N -0.474 120.630 121.223 -0.198 0.000 2.334 72 L HA 0.408 4.734 4.340 -0.023 0.000 0.270 72 L C 0.816 177.651 176.870 -0.057 0.000 1.018 72 L CA -0.833 53.881 54.840 -0.209 0.000 0.811 72 L CB 1.612 43.329 42.059 -0.571 0.000 1.271 72 L HN -0.152 nan 8.230 nan 0.000 0.443 73 T N -0.392 114.189 114.554 0.046 0.000 2.926 73 T HA -0.040 4.297 4.350 -0.023 0.000 0.307 73 T C 1.081 175.888 174.700 0.179 0.000 1.059 73 T CA 0.131 62.287 62.100 0.093 0.000 1.122 73 T CB 0.740 69.664 68.868 0.094 0.000 0.972 73 T HN 0.787 nan 8.240 nan 0.000 0.545 74 E N 2.371 122.637 120.200 0.110 0.000 2.035 74 E HA -0.257 4.079 4.350 -0.023 0.000 0.204 74 E C 0.781 177.420 176.600 0.065 0.000 1.025 74 E CA 1.498 57.951 56.400 0.089 0.000 0.835 74 E CB -0.236 29.481 29.700 0.029 0.000 0.764 74 E HN 0.833 nan 8.360 nan 0.000 0.457 75 H N 1.260 120.292 119.070 -0.064 0.000 2.745 75 H HA 0.043 4.585 4.556 -0.023 0.000 0.235 75 H C -0.140 175.115 175.328 -0.121 0.000 1.815 75 H CA -0.814 55.146 56.048 -0.145 0.000 1.321 75 H CB -0.361 29.349 29.762 -0.088 0.000 1.716 75 H HN 0.282 nan 8.280 nan 0.000 0.546 76 H N 0.933 120.046 119.070 0.073 0.000 2.505 76 H HA 0.154 4.697 4.556 -0.022 0.000 0.358 76 H C -0.297 175.000 175.328 -0.051 0.000 1.304 76 H CA -0.993 55.059 56.048 0.006 0.000 1.393 76 H CB 0.774 30.562 29.762 0.044 0.000 1.591 76 H HN 0.422 nan 8.280 nan 0.000 0.595 77 Q N -0.094 119.729 119.800 0.037 0.000 2.239 77 Q HA 0.125 4.451 4.340 -0.023 0.000 0.286 77 Q C 1.088 177.049 176.000 -0.066 0.000 1.102 77 Q CA 0.149 55.837 55.803 -0.190 0.000 0.936 77 Q CB 0.948 29.346 28.738 -0.567 0.000 1.127 77 Q HN 0.748 nan 8.270 nan 0.000 0.380 78 A N 4.139 126.918 122.820 -0.069 0.000 1.997 78 A HA -0.289 4.017 4.320 -0.023 0.000 0.221 78 A C 1.923 179.524 177.584 0.029 0.000 1.172 78 A CA 1.888 53.921 52.037 -0.006 0.000 0.645 78 A CB -0.360 18.625 19.000 -0.024 0.000 0.813 78 A HN 0.891 nan 8.150 nan 0.000 0.454 79 R N -1.605 118.862 120.500 -0.055 0.000 2.117 79 R HA -0.207 4.120 4.340 -0.023 0.000 0.243 79 R C 1.343 177.729 176.300 0.144 0.000 1.143 79 R CA 1.898 57.987 56.100 -0.019 0.000 0.968 79 R CB -0.411 29.820 30.300 -0.115 0.000 0.863 79 R HN 0.557 nan 8.270 nan 0.000 0.444 80 Y N 1.000 121.397 120.300 0.161 0.000 2.639 80 Y HA -0.075 4.462 4.550 -0.022 0.000 0.297 80 Y C 1.411 177.398 175.900 0.146 0.000 1.151 80 Y CA 0.360 58.584 58.100 0.206 0.000 1.335 80 Y CB -0.212 38.322 38.460 0.123 0.000 0.994 80 Y HN 0.146 nan 8.280 nan 0.000 0.548 81 D N -0.674 119.880 120.400 0.257 0.000 2.289 81 D HA -0.048 4.579 4.640 -0.023 0.000 0.207 81 D C 0.060 176.435 176.300 0.126 0.000 0.966 81 D CA 0.770 54.871 54.000 0.167 0.000 0.868 81 D CB 0.031 40.913 40.800 0.137 0.000 0.943 81 D HN 0.155 nan 8.370 nan 0.000 0.514 82 N N -0.021 118.746 118.700 0.112 0.000 2.640 82 N HA 0.212 4.939 4.740 -0.023 0.000 0.262 82 N C 0.819 176.330 175.510 0.002 0.000 1.174 82 N CA -0.129 52.956 53.050 0.059 0.000 0.791 82 N CB 1.132 39.651 38.487 0.052 0.000 1.279 82 N HN -0.188 nan 8.380 nan 0.000 0.535 83 L N 0.978 122.134 121.223 -0.111 0.000 2.046 83 L HA -0.096 4.230 4.340 -0.023 0.000 0.208 83 L C 1.744 178.458 176.870 -0.259 0.000 1.077 83 L CA 0.822 55.406 54.840 -0.426 0.000 0.747 83 L CB -0.167 41.208 42.059 -1.140 0.000 0.896 83 L HN 0.511 nan 8.230 nan 0.000 0.432 84 L N -1.124 120.073 121.223 -0.044 0.000 2.478 84 L HA 0.073 4.399 4.340 -0.023 0.000 0.223 84 L C 0.810 177.699 176.870 0.031 0.000 1.140 84 L CA 0.964 55.868 54.840 0.106 0.000 0.842 84 L CB -0.426 41.735 42.059 0.169 0.000 0.953 84 L HN 0.210 nan 8.230 nan 0.000 0.452 97 P HA 0.084 nan 4.420 nan 0.000 0.272 97 P C -0.280 177.019 177.300 -0.002 0.000 1.223 97 P CA -0.268 62.756 63.100 -0.127 0.000 0.784 97 P CB 0.530 31.983 31.700 -0.411 0.000 0.923 98 V N 3.232 123.179 119.914 0.054 0.000 2.557 98 V HA 0.021 4.127 4.120 -0.023 0.000 0.301 98 V C 0.803 177.022 176.094 0.208 0.000 1.026 98 V CA 0.868 63.242 62.300 0.123 0.000 1.137 98 V CB -0.978 30.892 31.823 0.078 0.000 0.917 98 V HN 0.823 nan 8.190 nan 0.000 0.484 99 Q N 4.523 124.435 119.800 0.185 0.000 2.541 99 Q HA 0.621 4.947 4.340 -0.023 0.000 0.259 99 Q C -1.304 174.790 176.000 0.155 0.000 0.974 99 Q CA -1.015 54.864 55.803 0.127 0.000 0.955 99 Q CB 2.091 30.939 28.738 0.185 0.000 1.517 99 Q HN 1.075 nan 8.270 nan 0.000 0.412 100 H N -1.147 118.007 119.070 0.139 0.000 3.005 100 H HA 0.618 5.161 4.556 -0.022 0.000 0.311 100 H C -3.303 172.084 175.328 0.098 0.000 1.366 100 H CA -1.306 54.809 56.048 0.111 0.000 1.210 100 H CB 0.775 30.609 29.762 0.119 0.000 1.894 100 H HN 0.510 nan 8.280 nan 0.000 0.520 101 P HA 0.272 nan 4.420 nan 0.000 0.277 101 P C -0.207 177.270 177.300 0.294 0.000 1.276 101 P CA -0.250 62.970 63.100 0.201 0.000 0.788 101 P CB 0.316 32.088 31.700 0.120 0.000 1.114 102 A N 1.173 124.089 122.820 0.160 0.000 2.545 102 A HA 0.171 4.478 4.320 -0.023 0.000 0.253 102 A C 0.587 178.235 177.584 0.108 0.000 1.074 102 A CA 0.347 52.463 52.037 0.132 0.000 0.760 102 A CB -0.866 18.101 19.000 -0.054 0.000 1.005 102 A HN 0.573 nan 8.150 nan 0.000 0.506 103 Q N 2.256 122.140 119.800 0.140 0.000 2.379 103 Q HA 0.453 4.779 4.340 -0.023 0.000 0.278 103 Q C -1.118 174.926 176.000 0.073 0.000 1.068 103 Q CA -0.880 54.956 55.803 0.056 0.000 0.816 103 Q CB 1.273 29.990 28.738 -0.036 0.000 1.387 103 Q HN 0.683 nan 8.270 nan 0.000 0.413 104 E N 1.524 121.749 120.200 0.042 0.000 2.558 104 E HA 0.090 4.426 4.350 -0.023 0.000 0.255 104 E C -0.766 175.878 176.600 0.073 0.000 0.968 104 E CA 0.834 57.265 56.400 0.051 0.000 0.939 104 E CB 0.516 30.233 29.700 0.028 0.000 0.921 104 E HN 0.476 nan 8.360 nan 0.000 0.477 105 T N 2.260 116.871 114.554 0.096 0.000 2.956 105 T HA 0.248 4.584 4.350 -0.023 0.000 0.312 105 T C -0.559 174.199 174.700 0.097 0.000 1.151 105 T CA -0.774 61.398 62.100 0.118 0.000 1.024 105 T CB 1.861 70.838 68.868 0.181 0.000 1.140 105 T HN 0.221 nan 8.240 nan 0.000 0.473 106 T N 3.433 118.039 114.554 0.088 0.000 2.767 106 T HA 0.611 4.948 4.350 -0.023 0.000 0.284 106 T C -0.577 174.169 174.700 0.076 0.000 0.973 106 T CA -0.531 61.612 62.100 0.071 0.000 0.996 106 T CB 0.381 69.283 68.868 0.056 0.000 0.927 106 T HN 0.147 nan 8.240 nan 0.000 0.456 107 L N 3.624 124.892 121.223 0.074 0.000 2.322 107 L HA 0.583 4.910 4.340 -0.023 0.000 0.269 107 L C -0.321 176.600 176.870 0.085 0.000 1.012 107 L CA -0.822 54.068 54.840 0.083 0.000 0.815 107 L CB 1.321 43.435 42.059 0.092 0.000 1.295 107 L HN 0.506 nan 8.230 nan 0.000 0.438 108 I N 1.181 121.814 120.570 0.105 0.000 2.355 108 I HA 0.263 4.419 4.170 -0.023 0.000 0.288 108 I C -0.085 176.147 176.117 0.191 0.000 0.999 108 I CA -0.410 60.948 61.300 0.096 0.000 1.163 108 I CB 1.080 39.103 38.000 0.039 0.000 1.316 108 I HN 0.522 nan 8.210 nan 0.000 0.454 109 C N 4.076 123.474 119.300 0.164 0.000 2.649 109 C HA 0.330 4.776 4.460 -0.023 0.000 0.377 109 C C 2.168 177.295 174.990 0.228 0.000 1.321 109 C CA -0.297 58.854 59.018 0.221 0.000 2.368 109 C CB 0.861 28.666 27.740 0.109 0.000 2.597 109 C HN 0.932 nan 8.230 nan 0.000 0.678 110 A N 1.328 124.335 122.820 0.312 0.000 2.024 110 A HA -0.131 4.175 4.320 -0.023 0.000 0.220 110 A C 2.165 179.808 177.584 0.099 0.000 1.164 110 A CA 2.187 54.352 52.037 0.213 0.000 0.643 110 A CB -0.787 18.370 19.000 0.263 0.000 0.806 110 A HN 1.064 nan 8.150 nan 0.000 0.451 111 S N -2.066 113.687 115.700 0.087 0.000 2.515 111 S HA 0.312 4.768 4.470 -0.023 0.000 0.231 111 S C 1.534 176.157 174.600 0.039 0.000 0.987 111 S CA 1.157 59.388 58.200 0.052 0.000 0.936 111 S CB -0.343 62.883 63.200 0.044 0.000 0.766 111 S HN 1.889 nan 8.310 nan 0.000 0.528 112 G N 1.587 110.414 108.800 0.045 0.000 2.176 112 G HA2 -0.266 3.680 3.960 -0.023 0.000 0.232 112 G HA3 -0.266 3.680 3.960 -0.023 0.000 0.232 112 G C -0.081 174.838 174.900 0.031 0.000 0.986 112 G CA 0.081 45.198 45.100 0.028 0.000 0.643 112 G HN 0.908 nan 8.290 nan 0.000 0.522 113 K N 0.371 120.794 120.400 0.039 0.000 2.172 113 K HA 0.822 5.128 4.320 -0.023 0.000 0.276 113 K C 0.315 176.941 176.600 0.043 0.000 1.013 113 K CA -0.099 56.209 56.287 0.035 0.000 0.913 113 K CB 1.978 34.496 32.500 0.030 0.000 1.055 113 K HN 0.760 nan 8.250 nan 0.000 0.461 114 A N 2.911 125.753 122.820 0.037 0.000 2.322 114 A HA 0.308 4.614 4.320 -0.023 0.000 0.269 114 A C -0.584 177.023 177.584 0.040 0.000 1.094 114 A CA -0.468 51.593 52.037 0.042 0.000 0.807 114 A CB 0.413 19.434 19.000 0.036 0.000 1.047 114 A HN 0.858 nan 8.150 nan 0.000 0.487 115 K N 1.643 122.070 120.400 0.045 0.000 2.581 115 K HA 0.251 4.557 4.320 -0.023 0.000 0.249 115 K C -1.739 174.889 176.600 0.046 0.000 0.966 115 K CA -0.618 55.693 56.287 0.040 0.000 0.811 115 K CB 1.239 33.760 32.500 0.036 0.000 1.223 115 K HN 0.721 nan 8.250 nan 0.000 0.438 116 D N 3.605 124.031 120.400 0.042 0.000 2.317 116 D HA 0.192 4.818 4.640 -0.023 0.000 0.252 116 D C 0.066 176.398 176.300 0.055 0.000 1.174 116 D CA 0.070 54.098 54.000 0.047 0.000 0.866 116 D CB 1.444 42.267 40.800 0.039 0.000 1.127 116 D HN 0.383 nan 8.370 nan 0.000 0.467 117 V N -0.196 119.760 119.914 0.070 0.000 3.167 117 V HA 0.569 4.675 4.120 -0.023 0.000 0.310 117 V C -0.593 175.565 176.094 0.106 0.000 1.207 117 V CA -1.081 61.271 62.300 0.088 0.000 1.059 117 V CB 2.308 34.184 31.823 0.088 0.000 1.079 117 V HN 0.280 nan 8.190 nan 0.000 0.446 118 E N 1.081 121.366 120.200 0.141 0.000 2.101 118 E HA 0.558 4.894 4.350 -0.023 0.000 0.260 118 E C -1.169 175.570 176.600 0.233 0.000 0.897 118 E CA -0.531 55.950 56.400 0.136 0.000 0.744 118 E CB 1.484 31.208 29.700 0.041 0.000 1.140 118 E HN 0.755 nan 8.360 nan 0.000 0.419 119 L N 3.693 125.049 121.223 0.220 0.000 2.312 119 L HA 0.523 4.850 4.340 -0.023 0.000 0.281 119 L C -0.654 176.392 176.870 0.293 0.000 1.070 119 L CA 0.037 55.022 54.840 0.242 0.000 0.805 119 L CB 1.340 43.539 42.059 0.233 0.000 1.174 119 L HN 0.444 nan 8.230 nan 0.000 0.434 120 S N 5.184 120.995 115.700 0.184 0.000 2.542 120 S HA 0.795 5.251 4.470 -0.023 0.000 0.293 120 S C -0.656 173.877 174.600 -0.111 0.000 1.089 120 S CA -0.776 57.476 58.200 0.087 0.000 0.961 120 S CB 1.294 64.574 63.200 0.134 0.000 1.062 120 S HN 0.578 nan 8.310 nan 0.000 0.483 121 I N 1.958 122.325 120.570 -0.338 0.000 2.498 121 I HA 0.447 4.603 4.170 -0.023 0.000 0.290 121 I C -0.573 175.483 176.117 -0.102 0.000 1.032 121 I CA -0.502 60.644 61.300 -0.256 0.000 1.073 121 I CB 2.462 40.248 38.000 -0.356 0.000 1.251 121 I HN 0.656 nan 8.210 nan 0.000 0.426 122 S N 4.589 120.284 115.700 -0.008 0.000 2.500 122 S HA 0.432 4.889 4.470 -0.023 0.000 0.301 122 S C -1.128 173.503 174.600 0.052 0.000 1.092 122 S CA -0.486 57.731 58.200 0.028 0.000 1.030 122 S CB 1.484 64.674 63.200 -0.017 0.000 1.031 122 S HN 0.449 nan 8.310 nan 0.000 0.483 123 Y N 4.284 124.517 120.300 -0.112 0.000 2.320 123 Y HA 0.592 5.128 4.550 -0.023 0.000 0.334 123 Y C -1.011 174.676 175.900 -0.356 0.000 1.055 123 Y CA -1.199 56.676 58.100 -0.375 0.000 1.143 123 Y CB 0.448 38.809 38.460 -0.165 0.000 1.193 123 Y HN 0.449 nan 8.280 nan 0.000 0.477 124 I N 9.370 129.386 120.570 -0.923 0.000 2.382 124 I HA 0.289 4.446 4.170 -0.023 0.000 0.285 124 I C -2.413 173.131 176.117 -0.956 0.000 1.007 124 I CA -2.255 58.580 61.300 -0.775 0.000 1.142 124 I CB 1.255 38.996 38.000 -0.431 0.000 1.289 124 I HN 0.534 nan 8.210 nan 0.000 0.453 125 P HA 0.491 nan 4.420 nan 0.000 0.274 125 P C -0.080 177.029 177.300 -0.318 0.000 1.237 125 P CA 0.178 62.913 63.100 -0.609 0.000 0.793 125 P CB 1.822 33.255 31.700 -0.443 0.000 0.977 126 G N -0.072 108.611 108.800 -0.196 0.000 2.347 126 G HA2 0.032 3.978 3.960 -0.023 0.000 0.303 126 G HA3 0.032 3.978 3.960 -0.023 0.000 0.303 126 G C 0.331 175.174 174.900 -0.095 0.000 1.481 126 G CA -0.551 44.438 45.100 -0.186 0.000 0.914 126 G HN 0.502 nan 8.290 nan 0.000 0.638 127 H N 0.078 119.150 119.070 0.004 0.000 2.460 127 H HA -0.032 4.510 4.556 -0.023 0.000 0.297 127 H C 0.609 175.959 175.328 0.037 0.000 1.103 127 H CA 1.746 57.808 56.048 0.024 0.000 1.292 127 H CB 0.463 30.237 29.762 0.019 0.000 1.376 127 H HN 0.553 nan 8.280 nan 0.000 0.531 128 E N 1.702 121.981 120.200 0.131 0.000 2.795 128 E HA 0.183 4.519 4.350 -0.023 0.000 0.226 128 E C -2.092 174.540 176.600 0.053 0.000 1.088 128 E CA -1.617 54.845 56.400 0.102 0.000 0.812 128 E CB 1.724 31.485 29.700 0.101 0.000 1.328 128 E HN 0.311 nan 8.360 nan 0.000 0.410 137 D N 3.648 124.103 120.400 0.092 0.000 2.339 137 D HA 0.201 4.827 4.640 -0.023 0.000 0.241 137 D C 0.144 176.481 176.300 0.062 0.000 1.183 137 D CA -0.441 53.595 54.000 0.061 0.000 0.859 137 D CB 0.628 41.444 40.800 0.026 0.000 1.067 137 D HN 0.235 nan 8.370 nan 0.000 0.484 138 L N 0.000 121.258 121.223 0.058 0.000 2.949 138 L HA 0.000 4.326 4.340 -0.023 0.000 0.249 138 L CA 0.000 54.866 54.840 0.043 0.000 0.813 138 L CB 0.000 42.081 42.059 0.036 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502