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 2fj7_1_D DATA FIRST_RESID 30 DATA SEQUENCE RKESYAIYVY KVLKQVHPDT GISSKAMSIM NSFVNDVFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SAK 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 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.291 176.300 -0.015 0.000 0.893 30 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 30 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 31 K N 2.069 122.461 120.400 -0.014 0.000 2.323 31 K HA 0.251 4.571 4.320 -0.000 0.000 0.259 31 K C -0.657 175.930 176.600 -0.020 0.000 0.947 31 K CA -0.686 55.592 56.287 -0.015 0.000 0.819 31 K CB 1.309 33.806 32.500 -0.005 0.000 1.109 31 K HN 0.638 nan 8.250 nan 0.000 0.429 32 E N 1.913 122.089 120.200 -0.039 0.000 2.409 32 E HA 0.327 4.677 4.350 -0.000 0.000 0.257 32 E C -0.560 176.010 176.600 -0.050 0.000 1.150 32 E CA -0.702 55.660 56.400 -0.063 0.000 0.942 32 E CB 0.785 30.418 29.700 -0.113 0.000 0.979 32 E HN 0.514 nan 8.360 nan 0.000 0.447 33 S N 0.333 115.993 115.700 -0.066 0.000 2.680 33 S HA 0.144 4.614 4.470 -0.000 0.000 0.284 33 S C -1.431 173.237 174.600 0.114 0.000 1.055 33 S CA -0.857 57.367 58.200 0.040 0.000 0.849 33 S CB 0.061 63.318 63.200 0.094 0.000 1.068 33 S HN 0.511 nan 8.310 nan 0.000 0.453 34 Y N 1.960 122.349 120.300 0.148 0.000 2.625 34 Y HA 0.539 5.088 4.550 -0.000 0.000 0.285 34 Y C 2.014 178.041 175.900 0.211 0.000 1.168 34 Y CA -0.255 58.029 58.100 0.305 0.000 1.250 34 Y CB -0.899 37.697 38.460 0.225 0.000 1.130 34 Y HN 0.812 nan 8.280 nan 0.000 0.526 35 A N 0.921 123.899 122.820 0.263 0.000 2.245 35 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 35 A C 1.944 179.591 177.584 0.106 0.000 1.171 35 A CA 2.079 54.210 52.037 0.156 0.000 0.688 35 A CB -0.984 18.068 19.000 0.087 0.000 0.781 35 A HN 0.724 nan 8.150 nan 0.000 0.479 36 I N -6.344 114.240 120.570 0.023 0.000 3.194 36 I HA 0.084 4.253 4.170 -0.000 0.000 0.271 36 I C 2.009 178.067 176.117 -0.100 0.000 1.150 36 I CA 0.227 61.454 61.300 -0.122 0.000 1.440 36 I CB -0.449 37.315 38.000 -0.394 0.000 1.276 36 I HN 0.116 nan 8.210 nan 0.000 0.457 37 Y N 2.216 122.605 120.300 0.149 0.000 2.483 37 Y HA -0.066 4.484 4.550 -0.000 0.000 0.291 37 Y C 2.511 178.485 175.900 0.124 0.000 1.143 37 Y CA 1.173 59.354 58.100 0.135 0.000 1.289 37 Y CB -0.797 37.758 38.460 0.157 0.000 0.983 37 Y HN 0.037 nan 8.280 nan 0.000 0.556 38 V N -1.287 118.779 119.914 0.253 0.000 2.256 38 V HA -0.277 3.843 4.120 -0.000 0.000 0.240 38 V C 1.933 178.104 176.094 0.129 0.000 1.036 38 V CA 1.583 63.986 62.300 0.172 0.000 1.008 38 V CB -1.122 30.802 31.823 0.168 0.000 0.648 38 V HN 0.294 nan 8.190 nan 0.000 0.453 39 Y N 1.441 121.766 120.300 0.041 0.000 2.102 39 Y HA -0.344 4.206 4.550 -0.000 0.000 0.280 39 Y C 2.557 178.464 175.900 0.011 0.000 1.178 39 Y CA 2.247 60.357 58.100 0.017 0.000 1.146 39 Y CB -0.284 38.173 38.460 -0.005 0.000 0.968 39 Y HN 0.173 nan 8.280 nan 0.000 0.504 40 K N -0.728 119.739 120.400 0.112 0.000 1.977 40 K HA -0.234 4.086 4.320 -0.000 0.000 0.218 40 K C 1.973 178.553 176.600 -0.033 0.000 1.051 40 K CA 2.176 58.490 56.287 0.044 0.000 0.953 40 K CB -0.971 31.570 32.500 0.067 0.000 0.727 40 K HN 0.170 nan 8.250 nan 0.000 0.445 41 V N 2.021 121.941 119.914 0.010 0.000 2.317 41 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 41 V C 2.312 178.357 176.094 -0.082 0.000 1.065 41 V CA 1.859 64.151 62.300 -0.013 0.000 1.049 41 V CB -0.549 31.288 31.823 0.023 0.000 0.651 41 V HN 0.317 nan 8.190 nan 0.000 0.450 42 L N 0.313 121.464 121.223 -0.121 0.000 1.990 42 L HA -0.207 4.132 4.340 -0.000 0.000 0.213 42 L C 2.475 179.211 176.870 -0.224 0.000 1.072 42 L CA 2.102 56.827 54.840 -0.191 0.000 0.755 42 L CB -0.825 41.072 42.059 -0.269 0.000 0.889 42 L HN 0.201 nan 8.230 nan 0.000 0.432 43 K N -0.426 119.792 120.400 -0.302 0.000 2.002 43 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 43 K C 2.052 178.591 176.600 -0.101 0.000 1.048 43 K CA 1.788 57.952 56.287 -0.205 0.000 0.930 43 K CB -0.704 31.669 32.500 -0.212 0.000 0.714 43 K HN 0.553 nan 8.250 nan 0.000 0.438 44 Q N 0.484 120.232 119.800 -0.087 0.000 2.165 44 Q HA -0.231 4.109 4.340 -0.000 0.000 0.215 44 Q C 2.200 178.164 176.000 -0.061 0.000 1.010 44 Q CA 2.751 58.521 55.803 -0.054 0.000 0.896 44 Q CB -0.617 28.095 28.738 -0.043 0.000 0.956 44 Q HN 0.375 nan 8.270 nan 0.000 0.413 45 V N -3.096 116.745 119.914 -0.120 0.000 2.446 45 V HA -0.038 4.082 4.120 -0.000 0.000 0.244 45 V C 0.633 176.664 176.094 -0.104 0.000 1.039 45 V CA 1.216 63.399 62.300 -0.196 0.000 1.045 45 V CB -0.177 31.422 31.823 -0.373 0.000 0.681 45 V HN 0.247 nan 8.190 nan 0.000 0.459 46 H N 0.588 119.625 119.070 -0.055 0.000 2.675 46 H HA 0.460 5.016 4.556 -0.000 0.000 0.258 46 H C -2.213 173.073 175.328 -0.071 0.000 1.271 46 H CA -2.899 53.117 56.048 -0.053 0.000 1.462 46 H CB 1.105 30.837 29.762 -0.051 0.000 1.467 46 H HN 0.235 nan 8.280 nan 0.000 0.501 47 P HA -0.173 nan 4.420 nan 0.000 0.214 47 P C 0.531 177.831 177.300 -0.000 0.000 1.172 47 P CA 1.495 64.600 63.100 0.008 0.000 0.925 47 P CB 0.467 32.176 31.700 0.016 0.000 0.793 48 D N -1.352 119.053 120.400 0.009 0.000 2.561 48 D HA 0.091 4.731 4.640 -0.000 0.000 0.232 48 D C 0.040 176.341 176.300 0.002 0.000 1.198 48 D CA 0.436 54.440 54.000 0.006 0.000 0.826 48 D CB -0.269 40.533 40.800 0.002 0.000 0.992 48 D HN 0.184 nan 8.370 nan 0.000 0.490 49 T N -0.081 114.476 114.554 0.005 0.000 2.925 49 T HA 0.581 4.931 4.350 -0.000 0.000 0.285 49 T C 0.545 175.259 174.700 0.022 0.000 1.021 49 T CA -0.655 61.449 62.100 0.006 0.000 1.042 49 T CB 2.277 71.157 68.868 0.020 0.000 1.037 49 T HN 0.070 nan 8.240 nan 0.000 0.481 50 G N 0.570 109.391 108.800 0.035 0.000 2.417 50 G HA2 0.698 4.658 3.960 -0.000 0.000 0.334 50 G HA3 0.698 4.658 3.960 -0.000 0.000 0.334 50 G C -1.290 173.653 174.900 0.071 0.000 1.150 50 G CA -0.628 44.512 45.100 0.067 0.000 0.923 50 G HN 0.819 nan 8.290 nan 0.000 0.485 51 I N 1.839 122.473 120.570 0.107 0.000 2.476 51 I HA 0.341 4.511 4.170 -0.000 0.000 0.281 51 I C 0.742 176.912 176.117 0.089 0.000 1.040 51 I CA -0.662 60.696 61.300 0.097 0.000 1.094 51 I CB 1.255 39.328 38.000 0.121 0.000 1.219 51 I HN 0.673 nan 8.210 nan 0.000 0.450 52 S N 4.323 120.059 115.700 0.060 0.000 2.589 52 S HA -0.023 4.446 4.470 -0.000 0.000 0.256 52 S C 1.370 176.000 174.600 0.048 0.000 1.383 52 S CA 0.392 58.620 58.200 0.047 0.000 0.983 52 S CB 1.082 64.302 63.200 0.033 0.000 0.908 52 S HN 0.824 nan 8.310 nan 0.000 0.572 53 S N 0.957 116.678 115.700 0.036 0.000 2.406 53 S HA 0.011 4.481 4.470 -0.000 0.000 0.224 53 S C 1.677 176.298 174.600 0.034 0.000 1.030 53 S CA 0.217 58.437 58.200 0.034 0.000 0.958 53 S CB -0.460 62.754 63.200 0.023 0.000 0.811 53 S HN 0.664 nan 8.310 nan 0.000 0.489 54 K N 2.087 122.504 120.400 0.029 0.000 2.103 54 K HA 0.117 4.436 4.320 -0.000 0.000 0.207 54 K C 2.289 178.907 176.600 0.030 0.000 1.048 54 K CA 1.512 57.814 56.287 0.026 0.000 0.930 54 K CB -0.916 31.596 32.500 0.019 0.000 0.716 54 K HN 0.570 nan 8.250 nan 0.000 0.444 55 A N 0.528 123.369 122.820 0.035 0.000 1.997 55 A HA -0.015 4.304 4.320 -0.000 0.000 0.212 55 A C 2.094 179.710 177.584 0.054 0.000 1.178 55 A CA 0.772 52.831 52.037 0.037 0.000 0.698 55 A CB -0.197 18.823 19.000 0.034 0.000 0.842 55 A HN 0.272 nan 8.150 nan 0.000 0.458 56 M N 0.018 119.657 119.600 0.065 0.000 2.279 56 M HA -0.044 4.435 4.480 -0.000 0.000 0.264 56 M C 1.980 178.328 176.300 0.080 0.000 1.062 56 M CA 2.167 57.517 55.300 0.084 0.000 1.099 56 M CB -0.577 32.078 32.600 0.091 0.000 1.394 56 M HN 0.291 nan 8.290 nan 0.000 0.426 57 S N 0.341 116.079 115.700 0.064 0.000 2.338 57 S HA -0.069 4.401 4.470 -0.000 0.000 0.218 57 S C 1.934 176.574 174.600 0.066 0.000 1.032 57 S CA 1.632 59.868 58.200 0.062 0.000 0.999 57 S CB -0.519 62.709 63.200 0.047 0.000 0.905 57 S HN 0.644 nan 8.310 nan 0.000 0.439 58 I N 0.744 121.347 120.570 0.055 0.000 2.381 58 I HA -0.243 3.927 4.170 -0.000 0.000 0.255 58 I C 2.437 178.610 176.117 0.094 0.000 1.140 58 I CA 1.386 62.719 61.300 0.055 0.000 1.404 58 I CB -0.225 37.790 38.000 0.025 0.000 1.075 58 I HN 0.407 nan 8.210 nan 0.000 0.433 59 M N 0.421 120.083 119.600 0.103 0.000 2.248 59 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 59 M C 1.853 178.222 176.300 0.115 0.000 1.079 59 M CA 1.637 57.031 55.300 0.156 0.000 1.150 59 M CB -0.387 32.289 32.600 0.126 0.000 1.366 59 M HN 0.064 nan 8.290 nan 0.000 0.433 60 N N -1.031 117.719 118.700 0.083 0.000 2.309 60 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 60 N C 1.549 177.071 175.510 0.021 0.000 1.018 60 N CA 1.427 54.509 53.050 0.054 0.000 0.876 60 N CB -0.068 38.492 38.487 0.122 0.000 0.972 60 N HN 0.292 nan 8.380 nan 0.000 0.434 61 S N -1.411 114.330 115.700 0.068 0.000 2.496 61 S HA 0.037 4.507 4.470 -0.000 0.000 0.224 61 S C 1.256 175.923 174.600 0.110 0.000 0.996 61 S CA 0.101 58.345 58.200 0.074 0.000 0.927 61 S CB -0.397 62.851 63.200 0.080 0.000 0.774 61 S HN 0.435 nan 8.310 nan 0.000 0.524 62 F N 2.140 122.057 119.950 -0.055 0.000 2.092 62 F HA 0.083 4.610 4.527 -0.000 0.000 0.286 62 F C 2.076 177.816 175.800 -0.100 0.000 1.116 62 F CA 1.118 59.083 58.000 -0.059 0.000 1.185 62 F CB -1.166 37.804 39.000 -0.050 0.000 1.034 62 F HN -0.025 nan 8.300 nan 0.000 0.479 63 V N 1.838 121.379 119.914 -0.620 0.000 2.257 63 V HA -0.464 3.655 4.120 -0.000 0.000 0.257 63 V C 2.464 178.274 176.094 -0.473 0.000 1.077 63 V CA 2.414 64.269 62.300 -0.743 0.000 1.063 63 V CB -1.137 30.084 31.823 -1.003 0.000 0.664 63 V HN 0.454 nan 8.190 nan 0.000 0.450 64 N N -0.120 118.368 118.700 -0.353 0.000 2.036 64 N HA -0.223 4.517 4.740 -0.000 0.000 0.195 64 N C 1.714 177.223 175.510 -0.002 0.000 1.037 64 N CA 2.118 55.112 53.050 -0.094 0.000 0.855 64 N CB -0.595 37.885 38.487 -0.011 0.000 1.033 64 N HN 0.740 nan 8.380 nan 0.000 0.423 65 D N 0.550 120.942 120.400 -0.012 0.000 2.127 65 D HA -0.134 4.506 4.640 -0.000 0.000 0.190 65 D C 2.016 178.331 176.300 0.024 0.000 1.000 65 D CA 1.319 55.344 54.000 0.041 0.000 0.839 65 D CB -0.260 40.599 40.800 0.098 0.000 0.955 65 D HN -0.034 nan 8.370 nan 0.000 0.446 66 V N -0.064 119.799 119.914 -0.085 0.000 2.278 66 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 66 V C 2.153 178.218 176.094 -0.048 0.000 1.062 66 V CA 2.131 64.362 62.300 -0.116 0.000 1.038 66 V CB -0.831 30.785 31.823 -0.345 0.000 0.646 66 V HN 0.339 nan 8.190 nan 0.000 0.447 67 F N 1.126 120.981 119.950 -0.158 0.000 2.008 67 F HA -0.304 4.223 4.527 -0.000 0.000 0.297 67 F C 2.506 178.274 175.800 -0.053 0.000 1.156 67 F CA 2.556 60.502 58.000 -0.089 0.000 1.191 67 F CB -0.455 38.518 39.000 -0.046 0.000 0.955 67 F HN 0.207 nan 8.300 nan 0.000 0.497 68 E N 0.124 120.628 120.200 0.508 0.000 2.086 68 E HA -0.319 4.031 4.350 -0.000 0.000 0.205 68 E C 2.233 178.878 176.600 0.074 0.000 1.027 68 E CA 1.956 58.540 56.400 0.308 0.000 0.830 68 E CB -0.366 29.454 29.700 0.200 0.000 0.751 68 E HN 0.475 nan 8.360 nan 0.000 0.456 69 R N 0.225 120.748 120.500 0.039 0.000 2.096 69 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 69 R C 2.450 178.718 176.300 -0.054 0.000 1.139 69 R CA 1.665 57.763 56.100 -0.003 0.000 0.952 69 R CB -0.450 29.852 30.300 0.004 0.000 0.854 69 R HN 0.283 nan 8.270 nan 0.000 0.436 70 I N 0.038 120.540 120.570 -0.112 0.000 2.277 70 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 70 I C 2.527 178.519 176.117 -0.209 0.000 1.094 70 I CA 0.852 62.056 61.300 -0.160 0.000 1.393 70 I CB -0.487 37.389 38.000 -0.207 0.000 1.078 70 I HN 0.112 nan 8.210 nan 0.000 0.417 71 A N 1.028 123.644 122.820 -0.340 0.000 2.139 71 A HA -0.118 4.202 4.320 -0.000 0.000 0.221 71 A C 2.266 179.768 177.584 -0.136 0.000 1.159 71 A CA 1.927 53.758 52.037 -0.343 0.000 0.662 71 A CB -1.152 17.521 19.000 -0.546 0.000 0.796 71 A HN 0.531 nan 8.150 nan 0.000 0.463 72 G N -1.588 107.156 108.800 -0.092 0.000 2.559 72 G HA2 0.006 3.966 3.960 -0.000 0.000 0.209 72 G HA3 0.006 3.966 3.960 -0.000 0.000 0.209 72 G C 1.398 176.248 174.900 -0.083 0.000 1.151 72 G CA 0.530 45.596 45.100 -0.057 0.000 0.824 72 G HN 0.349 nan 8.290 nan 0.000 0.543 73 E N 1.029 121.176 120.200 -0.088 0.000 2.204 73 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 73 E C 2.724 179.256 176.600 -0.115 0.000 0.989 73 E CA 0.812 57.153 56.400 -0.098 0.000 0.824 73 E CB -0.103 29.558 29.700 -0.065 0.000 0.756 73 E HN 0.307 nan 8.360 nan 0.000 0.477 74 A N 0.847 123.603 122.820 -0.106 0.000 1.824 74 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 74 A C 2.360 179.890 177.584 -0.090 0.000 1.209 74 A CA 2.324 54.301 52.037 -0.100 0.000 0.614 74 A CB -1.252 17.679 19.000 -0.116 0.000 0.852 74 A HN 0.319 nan 8.150 nan 0.000 0.447 75 S N -0.318 115.342 115.700 -0.067 0.000 2.429 75 S HA -0.380 4.090 4.470 -0.000 0.000 0.251 75 S C 2.202 176.818 174.600 0.026 0.000 1.104 75 S CA 2.544 60.740 58.200 -0.006 0.000 1.130 75 S CB -0.556 62.649 63.200 0.009 0.000 1.000 75 S HN 0.606 nan 8.310 nan 0.000 0.449 76 R N 0.195 120.628 120.500 -0.112 0.000 2.070 76 R HA 0.009 4.349 4.340 -0.000 0.000 0.233 76 R C 2.593 178.629 176.300 -0.439 0.000 1.137 76 R CA 1.757 57.663 56.100 -0.323 0.000 0.945 76 R CB -0.562 29.439 30.300 -0.498 0.000 0.845 76 R HN 0.537 nan 8.270 nan 0.000 0.430 77 L N 0.476 121.521 121.223 -0.297 0.000 1.997 77 L HA -0.300 4.040 4.340 -0.000 0.000 0.216 77 L C 2.636 179.484 176.870 -0.037 0.000 1.074 77 L CA 1.638 56.405 54.840 -0.122 0.000 0.763 77 L CB -0.788 41.248 42.059 -0.038 0.000 0.890 77 L HN 0.452 nan 8.230 nan 0.000 0.434 78 A N -0.515 122.261 122.820 -0.072 0.000 1.859 78 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 78 A C 2.032 179.562 177.584 -0.090 0.000 1.242 78 A CA 2.179 54.153 52.037 -0.105 0.000 0.661 78 A CB -1.359 17.527 19.000 -0.190 0.000 0.842 78 A HN 0.526 nan 8.150 nan 0.000 0.455 79 H N -1.755 117.295 119.070 -0.034 0.000 2.325 79 H HA -0.242 4.314 4.556 -0.000 0.000 0.293 79 H C 2.037 177.461 175.328 0.159 0.000 1.106 79 H CA 2.216 58.281 56.048 0.028 0.000 1.247 79 H CB -0.654 29.102 29.762 -0.010 0.000 1.359 79 H HN 0.777 nan 8.280 nan 0.000 0.488 80 Y N 0.370 120.733 120.300 0.105 0.000 2.384 80 Y HA -0.130 4.420 4.550 -0.000 0.000 0.289 80 Y C 1.078 176.992 175.900 0.024 0.000 1.152 80 Y CA 0.243 58.375 58.100 0.054 0.000 1.258 80 Y CB 0.210 38.692 38.460 0.037 0.000 0.979 80 Y HN 0.196 nan 8.280 nan 0.000 0.549 81 N N 0.256 119.056 118.700 0.166 0.000 2.599 81 N HA 0.068 4.807 4.740 -0.000 0.000 0.309 81 N C -0.604 174.923 175.510 0.028 0.000 1.743 81 N CA -0.058 53.038 53.050 0.076 0.000 0.918 81 N CB 0.680 39.200 38.487 0.055 0.000 1.339 81 N HN -0.023 nan 8.380 nan 0.000 0.493 82 K N 0.291 120.710 120.400 0.031 0.000 3.196 82 K HA -0.239 4.081 4.320 -0.000 0.000 0.261 82 K C -0.180 176.395 176.600 -0.043 0.000 0.872 82 K CA 0.818 57.103 56.287 -0.003 0.000 0.645 82 K CB -0.789 31.717 32.500 0.011 0.000 1.433 82 K HN 0.246 nan 8.250 nan 0.000 0.471 83 R N -0.670 119.781 120.500 -0.082 0.000 2.668 83 R HA 0.329 4.669 4.340 -0.000 0.000 0.279 83 R C 1.099 177.307 176.300 -0.154 0.000 0.976 83 R CA -0.270 55.775 56.100 -0.092 0.000 0.978 83 R CB 1.495 31.753 30.300 -0.070 0.000 1.133 83 R HN 0.226 nan 8.270 nan 0.000 0.484 84 S N -1.414 114.221 115.700 -0.109 0.000 2.524 84 S HA 0.095 4.565 4.470 -0.000 0.000 0.215 84 S C 0.347 174.894 174.600 -0.088 0.000 0.986 84 S CA -0.193 57.940 58.200 -0.111 0.000 0.911 84 S CB 0.319 63.480 63.200 -0.065 0.000 0.805 84 S HN 0.509 nan 8.310 nan 0.000 0.501 85 T N 2.359 116.868 114.554 -0.076 0.000 2.855 85 T HA 0.654 5.004 4.350 -0.000 0.000 0.281 85 T C -0.907 173.756 174.700 -0.061 0.000 1.007 85 T CA -0.552 61.514 62.100 -0.056 0.000 1.009 85 T CB 1.745 70.589 68.868 -0.039 0.000 0.983 85 T HN 0.094 nan 8.240 nan 0.000 0.455 86 I N 3.307 123.845 120.570 -0.053 0.000 2.359 86 I HA 0.548 4.718 4.170 -0.000 0.000 0.294 86 I C 0.490 176.576 176.117 -0.052 0.000 0.987 86 I CA 0.334 61.601 61.300 -0.056 0.000 1.225 86 I CB 1.128 39.095 38.000 -0.055 0.000 1.366 86 I HN 0.974 nan 8.210 nan 0.000 0.466 87 T N 0.926 115.448 114.554 -0.054 0.000 2.812 87 T HA 0.296 4.646 4.350 -0.000 0.000 0.294 87 T C 0.822 175.488 174.700 -0.057 0.000 1.159 87 T CA -0.054 62.016 62.100 -0.050 0.000 1.008 87 T CB 1.005 69.851 68.868 -0.037 0.000 1.289 87 T HN 0.432 nan 8.240 nan 0.000 0.514 88 S N -0.439 115.228 115.700 -0.055 0.000 2.493 88 S HA -0.100 4.370 4.470 -0.000 0.000 0.243 88 S C 1.716 176.289 174.600 -0.045 0.000 0.991 88 S CA 0.224 58.390 58.200 -0.058 0.000 0.957 88 S CB -0.493 62.675 63.200 -0.053 0.000 0.756 88 S HN 0.612 nan 8.310 nan 0.000 0.521 89 R N 0.706 121.184 120.500 -0.038 0.000 2.153 89 R HA 0.121 4.461 4.340 -0.000 0.000 0.218 89 R C 1.494 177.775 176.300 -0.033 0.000 1.072 89 R CA 1.002 57.084 56.100 -0.030 0.000 0.990 89 R CB -0.028 30.259 30.300 -0.023 0.000 0.889 89 R HN 0.435 nan 8.270 nan 0.000 0.452 90 E N 0.077 120.250 120.200 -0.044 0.000 2.099 90 E HA 0.082 4.432 4.350 -0.000 0.000 0.191 90 E C 1.843 178.406 176.600 -0.062 0.000 0.962 90 E CA 0.394 56.764 56.400 -0.049 0.000 0.826 90 E CB -0.016 29.650 29.700 -0.058 0.000 0.788 90 E HN 0.137 nan 8.360 nan 0.000 0.461 91 I N 1.263 121.787 120.570 -0.077 0.000 2.315 91 I HA -0.365 3.805 4.170 -0.000 0.000 0.251 91 I C 2.505 178.577 176.117 -0.074 0.000 1.125 91 I CA 1.343 62.586 61.300 -0.095 0.000 1.392 91 I CB -0.105 37.828 38.000 -0.112 0.000 1.065 91 I HN 0.235 nan 8.210 nan 0.000 0.424 92 Q N 0.600 120.367 119.800 -0.056 0.000 1.969 92 Q HA -0.187 4.153 4.340 -0.000 0.000 0.198 92 Q C 2.108 178.088 176.000 -0.033 0.000 0.978 92 Q CA 2.582 58.360 55.803 -0.042 0.000 0.830 92 Q CB -0.111 28.608 28.738 -0.032 0.000 0.896 92 Q HN 0.449 nan 8.270 nan 0.000 0.431 93 T N 0.746 115.284 114.554 -0.027 0.000 2.802 93 T HA -0.237 4.113 4.350 -0.000 0.000 0.269 93 T C 1.751 176.441 174.700 -0.018 0.000 1.062 93 T CA 1.276 63.367 62.100 -0.015 0.000 1.133 93 T CB -0.498 68.366 68.868 -0.006 0.000 0.852 93 T HN 0.461 nan 8.240 nan 0.000 0.485 94 A N 1.300 124.099 122.820 -0.034 0.000 1.854 94 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 94 A C 2.650 180.212 177.584 -0.036 0.000 1.192 94 A CA 1.303 53.316 52.037 -0.041 0.000 0.611 94 A CB -0.964 17.995 19.000 -0.069 0.000 0.832 94 A HN 0.372 nan 8.150 nan 0.000 0.442 95 V N 0.414 120.302 119.914 -0.043 0.000 2.324 95 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 95 V C 2.512 178.598 176.094 -0.015 0.000 1.060 95 V CA 2.281 64.561 62.300 -0.033 0.000 1.042 95 V CB -1.011 30.791 31.823 -0.035 0.000 0.650 95 V HN 0.496 nan 8.190 nan 0.000 0.450 96 R N -0.663 119.829 120.500 -0.014 0.000 2.189 96 R HA 0.014 4.354 4.340 -0.000 0.000 0.223 96 R C 2.160 178.461 176.300 0.000 0.000 1.092 96 R CA 0.982 57.079 56.100 -0.006 0.000 0.989 96 R CB -0.214 30.082 30.300 -0.007 0.000 0.876 96 R HN 0.469 nan 8.270 nan 0.000 0.457 97 L N -0.506 120.717 121.223 -0.001 0.000 2.145 97 L HA -0.054 4.286 4.340 -0.000 0.000 0.201 97 L C 2.024 178.898 176.870 0.007 0.000 1.075 97 L CA 0.429 55.273 54.840 0.006 0.000 0.773 97 L CB -0.108 41.957 42.059 0.009 0.000 0.936 97 L HN 0.143 nan 8.230 nan 0.000 0.451 98 L N -0.359 120.865 121.223 0.000 0.000 2.341 98 L HA 0.104 4.444 4.340 -0.000 0.000 0.214 98 L C 0.587 177.466 176.870 0.015 0.000 1.115 98 L CA 0.960 55.803 54.840 0.005 0.000 0.820 98 L CB 0.176 42.231 42.059 -0.007 0.000 0.944 98 L HN -0.034 nan 8.230 nan 0.000 0.452 99 L N 2.160 123.392 121.223 0.014 0.000 2.295 99 L HA 0.424 4.764 4.340 -0.000 0.000 0.285 99 L C -2.177 174.708 176.870 0.025 0.000 1.035 99 L CA -1.709 53.146 54.840 0.025 0.000 0.806 99 L CB 1.106 43.180 42.059 0.026 0.000 1.214 99 L HN 0.012 nan 8.230 nan 0.000 0.426 100 P HA 0.201 nan 4.420 nan 0.000 0.286 100 P C 0.381 177.700 177.300 0.032 0.000 1.261 100 P CA 0.008 63.124 63.100 0.027 0.000 0.821 100 P CB 1.566 33.281 31.700 0.025 0.000 1.013 101 G N 2.890 111.705 108.800 0.025 0.000 2.461 101 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.965 101 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.965 101 G C 1.083 176.011 174.900 0.047 0.000 1.389 101 G CA 0.648 45.764 45.100 0.027 0.000 0.877 101 G HN 0.592 nan 8.290 nan 0.000 0.524 102 E N -0.894 119.343 120.200 0.061 0.000 2.348 102 E HA -0.271 4.079 4.350 -0.000 0.000 0.234 102 E C 2.622 179.375 176.600 0.255 0.000 1.110 102 E CA 1.858 58.339 56.400 0.136 0.000 0.987 102 E CB -0.424 29.370 29.700 0.157 0.000 0.834 102 E HN 0.484 nan 8.360 nan 0.000 0.468 103 L N -0.244 121.074 121.223 0.158 0.000 1.970 103 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 103 L C 2.536 179.491 176.870 0.141 0.000 1.071 103 L CA 1.578 56.504 54.840 0.143 0.000 0.751 103 L CB -0.585 41.522 42.059 0.079 0.000 0.889 103 L HN 0.167 nan 8.230 nan 0.000 0.432 104 A N 0.227 123.094 122.820 0.079 0.000 1.848 104 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 104 A C 2.140 179.742 177.584 0.028 0.000 1.220 104 A CA 2.356 54.419 52.037 0.044 0.000 0.645 104 A CB -0.771 18.242 19.000 0.021 0.000 0.842 104 A HN 0.395 nan 8.150 nan 0.000 0.451 105 K N -1.228 119.162 120.400 -0.016 0.000 2.207 105 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 105 K C 1.884 178.410 176.600 -0.123 0.000 1.046 105 K CA 1.774 58.005 56.287 -0.094 0.000 0.929 105 K CB -0.504 31.895 32.500 -0.169 0.000 0.720 105 K HN 0.685 nan 8.250 nan 0.000 0.463 106 H N -0.234 118.836 119.070 -0.000 0.000 2.372 106 H HA 0.065 4.621 4.556 -0.000 0.000 0.301 106 H C 2.228 177.554 175.328 -0.003 0.000 1.065 106 H CA 1.184 57.231 56.048 0.000 0.000 1.364 106 H CB -0.024 29.740 29.762 0.003 0.000 1.406 106 H HN 0.262 nan 8.280 nan 0.000 0.521 107 A N 0.968 123.858 122.820 0.115 0.000 1.845 107 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 107 A C 2.757 180.355 177.584 0.023 0.000 1.195 107 A CA 1.884 53.954 52.037 0.054 0.000 0.616 107 A CB -1.033 17.986 19.000 0.031 0.000 0.832 107 A HN 0.177 nan 8.150 nan 0.000 0.443 108 V N 0.273 120.192 119.914 0.008 0.000 2.277 108 V HA -0.328 3.792 4.120 -0.000 0.000 0.255 108 V C 2.762 178.853 176.094 -0.004 0.000 1.074 108 V CA 2.667 64.962 62.300 -0.008 0.000 1.058 108 V CB -1.413 30.400 31.823 -0.016 0.000 0.656 108 V HN 0.714 nan 8.190 nan 0.000 0.449 109 S N -0.530 115.171 115.700 0.003 0.000 2.404 109 S HA -0.263 4.207 4.470 -0.000 0.000 0.216 109 S C 2.046 176.658 174.600 0.020 0.000 1.039 109 S CA 1.720 59.925 58.200 0.009 0.000 1.062 109 S CB -0.515 62.694 63.200 0.015 0.000 1.046 109 S HN 0.631 nan 8.310 nan 0.000 0.415 110 E N 0.534 120.757 120.200 0.039 0.000 2.236 110 E HA -0.172 4.178 4.350 -0.000 0.000 0.205 110 E C 1.882 178.491 176.600 0.014 0.000 1.028 110 E CA 1.287 57.706 56.400 0.032 0.000 0.827 110 E CB -0.965 28.756 29.700 0.036 0.000 0.735 110 E HN 0.663 nan 8.360 nan 0.000 0.470 111 G N 0.293 109.095 108.800 0.004 0.000 2.547 111 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.214 111 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.214 111 G C 1.588 176.482 174.900 -0.011 0.000 1.254 111 G CA 1.454 46.546 45.100 -0.013 0.000 0.817 111 G HN 0.216 nan 8.290 nan 0.000 0.551 112 T N 0.854 115.403 114.554 -0.009 0.000 2.616 112 T HA -0.332 4.018 4.350 -0.000 0.000 0.261 112 T C 2.130 176.834 174.700 0.006 0.000 1.105 112 T CA 2.216 64.314 62.100 -0.004 0.000 1.159 112 T CB -0.415 68.452 68.868 -0.002 0.000 0.856 112 T HN 0.494 nan 8.240 nan 0.000 0.449 113 K N 1.134 121.541 120.400 0.012 0.000 1.981 113 K HA -0.253 4.067 4.320 -0.000 0.000 0.228 113 K C 2.499 179.117 176.600 0.029 0.000 1.050 113 K CA 1.940 58.240 56.287 0.021 0.000 1.001 113 K CB -0.724 31.790 32.500 0.023 0.000 0.738 113 K HN 0.269 nan 8.250 nan 0.000 0.447 114 A N 0.581 123.415 122.820 0.024 0.000 1.923 114 A HA -0.265 4.055 4.320 -0.000 0.000 0.222 114 A C 2.320 179.929 177.584 0.041 0.000 1.258 114 A CA 2.639 54.693 52.037 0.028 0.000 0.670 114 A CB -1.244 17.756 19.000 0.000 0.000 0.834 114 A HN 0.302 nan 8.150 nan 0.000 0.470 115 V N -1.193 118.727 119.914 0.010 0.000 2.220 115 V HA -0.269 3.851 4.120 -0.000 0.000 0.242 115 V C 2.564 178.712 176.094 0.090 0.000 1.041 115 V CA 2.586 64.896 62.300 0.015 0.000 0.990 115 V CB -1.512 30.305 31.823 -0.011 0.000 0.634 115 V HN 0.646 nan 8.190 nan 0.000 0.452 116 T N -0.103 114.486 114.554 0.058 0.000 2.567 116 T HA -0.413 3.937 4.350 -0.000 0.000 0.261 116 T C 1.933 176.680 174.700 0.080 0.000 1.123 116 T CA 2.776 64.912 62.100 0.060 0.000 1.166 116 T CB -0.472 68.418 68.868 0.036 0.000 0.860 116 T HN 0.579 nan 8.240 nan 0.000 0.436 117 K N -0.600 119.846 120.400 0.076 0.000 2.160 117 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 117 K C 2.123 178.788 176.600 0.108 0.000 1.047 117 K CA 1.714 58.047 56.287 0.076 0.000 0.930 117 K CB -0.413 32.127 32.500 0.067 0.000 0.720 117 K HN 0.580 nan 8.250 nan 0.000 0.450 118 Y N 1.547 121.849 120.300 0.003 0.000 2.184 118 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 118 Y C 2.125 178.026 175.900 0.002 0.000 1.129 118 Y CA 2.062 60.164 58.100 0.003 0.000 1.144 118 Y CB -0.436 38.025 38.460 0.002 0.000 0.995 118 Y HN 0.274 nan 8.280 nan 0.000 0.513 119 T N -2.087 112.594 114.554 0.210 0.000 3.320 119 T HA -0.045 4.305 4.350 -0.000 0.000 0.258 119 T C 0.928 175.638 174.700 0.017 0.000 1.176 119 T CA 0.762 62.923 62.100 0.103 0.000 1.037 119 T CB -0.800 68.131 68.868 0.105 0.000 0.958 119 T HN 0.400 nan 8.240 nan 0.000 0.545 120 S N -1.350 114.345 115.700 -0.008 0.000 2.993 120 S HA 0.648 5.118 4.470 -0.000 0.000 0.257 120 S C 0.333 174.903 174.600 -0.050 0.000 0.997 120 S CA -0.267 57.920 58.200 -0.021 0.000 1.191 120 S CB 0.109 63.310 63.200 0.002 0.000 1.143 120 S HN 0.681 nan 8.310 nan 0.000 0.655 121 A N 2.269 125.026 122.820 -0.105 0.000 2.290 121 A HA 0.755 5.075 4.320 -0.000 0.000 0.310 121 A C 0.217 177.702 177.584 -0.166 0.000 1.202 121 A CA -0.314 51.647 52.037 -0.128 0.000 0.837 121 A CB 0.561 19.465 19.000 -0.160 0.000 1.139 121 A HN 0.709 nan 8.150 nan 0.000 0.509 122 K N 0.000 120.334 120.400 -0.110 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 122 K CB 0.000 32.422 32.500 -0.129 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543