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 1gh2_1_A DATA FIRST_RESID 2 DATA SEQUENCE VGVKPVGSDP DFQPELSGAG SRLAVVKFTM RGCGPCLRIA PAFSSMSNKY DATA SEQUENCE PQAVFLEVDV HQCQGTAATN NISATPTFQF FRNKVRIDQY QGADAVGLEE DATA SEQUENCE KIKQHLE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.071 176.094 -0.039 0.000 1.182 2 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 2 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 3 G N -0.256 108.499 108.800 -0.074 0.000 2.531 3 G HA2 -0.065 3.895 3.960 0.000 0.000 0.274 3 G HA3 -0.065 3.895 3.960 0.000 0.000 0.274 3 G C -0.151 174.696 174.900 -0.089 0.000 1.159 3 G CA 0.302 45.328 45.100 -0.123 0.000 0.969 3 G HN 2.084 nan 8.290 nan 0.000 0.554 4 V N 2.671 122.556 119.914 -0.048 0.000 2.385 4 V HA 0.500 4.620 4.120 0.000 0.000 0.269 4 V C 0.588 176.733 176.094 0.085 0.000 1.043 4 V CA -0.465 61.874 62.300 0.065 0.000 0.906 4 V CB 1.450 33.362 31.823 0.148 0.000 0.995 4 V HN 0.623 nan 8.190 nan 0.000 0.467 5 K N 7.321 127.780 120.400 0.098 0.000 2.276 5 K HA 0.429 4.749 4.320 0.000 0.000 0.285 5 K C -2.735 173.902 176.600 0.061 0.000 1.062 5 K CA -2.356 53.969 56.287 0.062 0.000 0.918 5 K CB 1.681 34.210 32.500 0.048 0.000 1.055 5 K HN 0.314 nan 8.250 nan 0.000 0.477 6 P HA 0.161 nan 4.420 nan 0.000 0.285 6 P C -0.881 176.430 177.300 0.017 0.000 1.259 6 P CA -0.545 62.570 63.100 0.025 0.000 0.794 6 P CB 0.927 32.641 31.700 0.022 0.000 0.940 7 V N 3.537 123.457 119.914 0.009 0.000 2.328 7 V HA 0.308 4.428 4.120 0.000 0.000 0.278 7 V C 1.603 177.705 176.094 0.014 0.000 1.021 7 V CA 0.122 62.439 62.300 0.027 0.000 0.838 7 V CB 0.684 32.551 31.823 0.075 0.000 0.999 7 V HN 0.805 nan 8.190 nan 0.000 0.447 8 G N 3.659 112.469 108.800 0.017 0.000 2.598 8 G HA2 0.195 4.155 3.960 0.000 0.000 0.215 8 G HA3 0.195 4.155 3.960 0.000 0.000 0.215 8 G C 0.484 175.392 174.900 0.015 0.000 1.131 8 G CA 0.864 45.972 45.100 0.013 0.000 0.785 8 G HN 0.888 nan 8.290 nan 0.000 0.539 9 S N -1.917 113.796 115.700 0.022 0.000 2.611 9 S HA 0.225 4.695 4.470 0.000 0.000 0.270 9 S C -0.206 174.416 174.600 0.037 0.000 1.131 9 S CA -0.405 57.808 58.200 0.022 0.000 0.826 9 S CB 0.905 64.118 63.200 0.021 0.000 1.095 9 S HN -0.120 nan 8.310 nan 0.000 0.461 10 D N 1.564 121.983 120.400 0.030 0.000 2.116 10 D HA -0.025 4.615 4.640 0.000 0.000 0.193 10 D C -0.701 175.653 176.300 0.088 0.000 0.998 10 D CA 1.876 55.905 54.000 0.048 0.000 0.836 10 D CB -1.355 39.460 40.800 0.025 0.000 0.951 10 D HN 0.580 nan 8.370 nan 0.000 0.449 11 P HA -0.051 nan 4.420 nan 0.000 0.230 11 P C 0.453 177.785 177.300 0.055 0.000 1.158 11 P CA 0.926 64.060 63.100 0.056 0.000 0.769 11 P CB 0.118 31.838 31.700 0.033 0.000 0.807 12 D N -1.447 118.991 120.400 0.063 0.000 2.355 12 D HA -0.023 4.618 4.640 0.000 0.000 0.218 12 D C 1.438 177.766 176.300 0.048 0.000 1.004 12 D CA 0.217 54.241 54.000 0.040 0.000 0.880 12 D CB -0.537 40.284 40.800 0.035 0.000 0.911 12 D HN 0.122 nan 8.370 nan 0.000 0.528 13 F N 1.904 121.820 119.950 -0.056 0.000 2.128 13 F HA -0.137 4.391 4.527 0.001 0.000 0.295 13 F C 2.209 177.943 175.800 -0.109 0.000 1.100 13 F CA 1.225 59.172 58.000 -0.087 0.000 1.260 13 F CB 0.108 39.066 39.000 -0.071 0.000 1.009 13 F HN -0.212 nan 8.300 nan 0.000 0.476 14 Q N 0.361 120.069 119.800 -0.153 0.000 2.079 14 Q HA -0.091 4.250 4.340 0.000 0.000 0.200 14 Q C -0.254 175.600 176.000 -0.243 0.000 0.974 14 Q CA 1.613 57.266 55.803 -0.251 0.000 0.840 14 Q CB -2.049 26.645 28.738 -0.073 0.000 0.898 14 Q HN 0.306 nan 8.270 nan 0.000 0.430 15 P HA -0.163 nan 4.420 nan 0.000 0.215 15 P C 1.271 178.470 177.300 -0.169 0.000 1.163 15 P CA 1.279 64.308 63.100 -0.118 0.000 0.894 15 P CB -0.016 31.642 31.700 -0.070 0.000 0.791 16 E N -0.852 119.218 120.200 -0.216 0.000 2.070 16 E HA -0.180 4.170 4.350 0.000 0.000 0.197 16 E C 1.982 178.387 176.600 -0.326 0.000 1.004 16 E CA 1.146 57.400 56.400 -0.243 0.000 0.805 16 E CB -1.090 28.455 29.700 -0.258 0.000 0.744 16 E HN 0.149 nan 8.360 nan 0.000 0.451 17 L N 0.793 121.705 121.223 -0.518 0.000 2.131 17 L HA -0.105 4.235 4.340 0.000 0.000 0.210 17 L C 2.483 179.198 176.870 -0.257 0.000 1.092 17 L CA 1.366 55.913 54.840 -0.489 0.000 0.759 17 L CB -0.927 40.717 42.059 -0.692 0.000 0.903 17 L HN 0.011 nan 8.230 nan 0.000 0.435 18 S N -0.905 114.672 115.700 -0.205 0.000 2.371 18 S HA -0.075 4.395 4.470 0.000 0.000 0.224 18 S C 1.946 176.492 174.600 -0.090 0.000 1.029 18 S CA 1.004 59.133 58.200 -0.118 0.000 0.978 18 S CB -0.433 62.711 63.200 -0.094 0.000 0.833 18 S HN 0.535 nan 8.310 nan 0.000 0.466 19 G N 0.219 108.960 108.800 -0.097 0.000 2.586 19 G HA2 0.086 4.046 3.960 0.000 0.000 0.215 19 G HA3 0.086 4.046 3.960 0.000 0.000 0.215 19 G C 1.228 176.094 174.900 -0.056 0.000 1.128 19 G CA 0.733 45.792 45.100 -0.068 0.000 0.774 19 G HN 0.584 nan 8.290 nan 0.000 0.543 20 A N -0.362 122.415 122.820 -0.072 0.000 2.169 20 A HA 0.486 4.806 4.320 0.000 0.000 0.212 20 A C 2.051 179.621 177.584 -0.023 0.000 1.153 20 A CA 1.345 53.354 52.037 -0.047 0.000 0.756 20 A CB -0.477 18.485 19.000 -0.064 0.000 0.813 20 A HN 1.537 nan 8.150 nan 0.000 0.471 21 G N -0.079 108.704 108.800 -0.028 0.000 2.591 21 G HA2 -0.367 3.594 3.960 0.000 0.000 0.298 21 G HA3 -0.367 3.594 3.960 0.000 0.000 0.298 21 G C 1.208 176.106 174.900 -0.002 0.000 1.195 21 G CA 1.481 46.573 45.100 -0.013 0.000 0.989 21 G HN 1.604 nan 8.290 nan 0.000 0.551 22 S N 0.617 116.323 115.700 0.009 0.000 2.556 22 S HA 0.350 4.820 4.470 0.000 0.000 0.216 22 S C 1.034 175.650 174.600 0.026 0.000 0.970 22 S CA 0.575 58.786 58.200 0.019 0.000 0.912 22 S CB 0.144 63.355 63.200 0.019 0.000 0.790 22 S HN 0.753 nan 8.310 nan 0.000 0.504 23 R N 0.705 121.218 120.500 0.023 0.000 2.694 23 R HA 0.279 4.619 4.340 0.000 0.000 0.268 23 R C -0.186 176.131 176.300 0.030 0.000 1.061 23 R CA -0.554 55.563 56.100 0.029 0.000 1.133 23 R CB 0.210 30.527 30.300 0.029 0.000 1.020 23 R HN 0.319 nan 8.270 nan 0.000 0.475 24 L N 1.668 122.910 121.223 0.031 0.000 2.453 24 L HA 0.203 4.543 4.340 0.000 0.000 0.272 24 L C -0.598 176.258 176.870 -0.024 0.000 1.182 24 L CA 0.665 55.520 54.840 0.025 0.000 0.858 24 L CB 0.785 42.862 42.059 0.030 0.000 1.120 24 L HN 0.712 nan 8.230 nan 0.000 0.474 25 A N 5.453 128.274 122.820 0.001 0.000 2.319 25 A HA 0.692 5.012 4.320 0.000 0.000 0.310 25 A C -1.153 176.379 177.584 -0.086 0.000 1.152 25 A CA -0.596 51.412 52.037 -0.047 0.000 0.783 25 A CB 1.181 20.181 19.000 0.001 0.000 1.184 25 A HN 0.508 nan 8.150 nan 0.000 0.474 26 V N 3.423 123.149 119.914 -0.314 0.000 2.347 26 V HA 0.391 4.511 4.120 0.000 0.000 0.280 26 V C -0.272 175.803 176.094 -0.032 0.000 1.021 26 V CA -0.529 61.520 62.300 -0.419 0.000 0.847 26 V CB 1.219 32.632 31.823 -0.684 0.000 0.990 26 V HN 0.595 nan 8.190 nan 0.000 0.444 27 V N 5.093 125.046 119.914 0.065 0.000 2.347 27 V HA 0.384 4.504 4.120 0.000 0.000 0.280 27 V C 0.186 176.232 176.094 -0.081 0.000 1.021 27 V CA -0.796 61.553 62.300 0.081 0.000 0.847 27 V CB 1.562 33.515 31.823 0.216 0.000 0.990 27 V HN 0.866 nan 8.190 nan 0.000 0.444 28 K N 5.067 125.305 120.400 -0.270 0.000 2.267 28 K HA 0.430 4.751 4.320 0.000 0.000 0.282 28 K C -1.157 175.080 176.600 -0.605 0.000 1.078 28 K CA -0.409 55.461 56.287 -0.695 0.000 0.903 28 K CB 0.400 32.380 32.500 -0.868 0.000 1.111 28 K HN 0.462 nan 8.250 nan 0.000 0.475 29 F N 2.840 122.512 119.950 -0.462 0.000 2.424 29 F HA 0.210 4.737 4.527 0.000 0.000 0.356 29 F C 0.976 176.584 175.800 -0.321 0.000 1.110 29 F CA 0.163 57.978 58.000 -0.309 0.000 1.161 29 F CB 1.774 40.619 39.000 -0.259 0.000 1.115 29 F HN 0.459 nan 8.300 nan 0.000 0.507 30 T N 4.937 119.410 114.554 -0.135 0.000 2.804 30 T HA 0.848 5.199 4.350 0.000 0.000 0.290 30 T C -0.861 173.791 174.700 -0.081 0.000 1.099 30 T CA -0.719 61.313 62.100 -0.114 0.000 1.011 30 T CB 1.365 70.162 68.868 -0.117 0.000 1.291 30 T HN 0.637 nan 8.240 nan 0.000 0.523 31 M N 0.618 120.195 119.600 -0.039 0.000 2.603 31 M HA 0.675 5.155 4.480 0.000 0.000 0.275 31 M C -1.062 175.272 176.300 0.056 0.000 1.226 31 M CA -1.177 54.132 55.300 0.014 0.000 0.870 31 M CB 1.592 34.194 32.600 0.002 0.000 1.716 31 M HN 0.294 nan 8.290 nan 0.000 0.482 32 R N 0.803 121.363 120.500 0.100 0.000 2.774 32 R HA 0.399 4.739 4.340 0.000 0.000 0.269 32 R C 0.833 177.168 176.300 0.058 0.000 1.068 32 R CA 0.985 57.125 56.100 0.067 0.000 1.180 32 R CB -0.093 30.242 30.300 0.059 0.000 1.077 32 R HN 1.161 nan 8.270 nan 0.000 0.513 33 G N 0.301 109.124 108.800 0.038 0.000 2.395 33 G HA2 -0.280 3.680 3.960 0.000 0.000 0.300 33 G HA3 -0.280 3.680 3.960 0.000 0.000 0.300 33 G C 0.052 174.972 174.900 0.034 0.000 0.998 33 G CA 0.654 45.773 45.100 0.031 0.000 1.046 33 G HN 0.643 nan 8.290 nan 0.000 0.513 34 C N 0.748 120.068 119.300 0.034 0.000 2.407 34 C HA 0.742 5.202 4.460 0.000 0.000 0.328 34 C C 1.867 176.876 174.990 0.032 0.000 1.137 34 C CA 0.411 59.447 59.018 0.031 0.000 1.390 34 C CB 0.430 28.186 27.740 0.027 0.000 1.989 34 C HN 0.912 nan 8.230 nan 0.000 0.432 35 G N 6.044 114.863 108.800 0.032 0.000 2.511 35 G HA2 -0.081 3.879 3.960 0.000 0.000 0.216 35 G HA3 -0.081 3.879 3.960 0.000 0.000 0.216 35 G C -0.319 174.609 174.900 0.046 0.000 1.218 35 G CA 1.483 46.604 45.100 0.036 0.000 0.788 35 G HN 0.657 nan 8.290 nan 0.000 0.560 36 P HA -0.093 nan 4.420 nan 0.000 0.216 36 P C 1.846 179.193 177.300 0.078 0.000 1.150 36 P CA 1.275 64.414 63.100 0.065 0.000 0.843 36 P CB -0.368 31.369 31.700 0.062 0.000 0.787 37 C N -0.783 118.549 119.300 0.054 0.000 2.413 37 C HA -0.102 4.358 4.460 0.000 0.000 0.276 37 C C 2.828 177.860 174.990 0.070 0.000 1.248 37 C CA 0.491 59.538 59.018 0.047 0.000 1.742 37 C CB -2.082 25.667 27.740 0.015 0.000 2.017 37 C HN 0.181 nan 8.230 nan 0.000 0.481 38 L N 0.919 122.179 121.223 0.062 0.000 2.093 38 L HA -0.039 4.301 4.340 0.000 0.000 0.208 38 L C 2.663 179.580 176.870 0.079 0.000 1.085 38 L CA 1.682 56.561 54.840 0.065 0.000 0.755 38 L CB -0.591 41.499 42.059 0.051 0.000 0.904 38 L HN 0.207 nan 8.230 nan 0.000 0.435 39 R N -1.032 119.517 120.500 0.081 0.000 2.096 39 R HA -0.117 4.224 4.340 0.000 0.000 0.235 39 R C 2.048 178.415 176.300 0.111 0.000 1.127 39 R CA 1.598 57.750 56.100 0.086 0.000 0.968 39 R CB -0.337 30.012 30.300 0.081 0.000 0.861 39 R HN 0.323 nan 8.270 nan 0.000 0.440 40 I N 0.393 121.050 120.570 0.145 0.000 2.876 40 I HA 0.039 4.209 4.170 0.000 0.000 0.264 40 I C 1.863 178.114 176.117 0.224 0.000 1.204 40 I CA 0.381 61.797 61.300 0.193 0.000 1.485 40 I CB -0.208 37.960 38.000 0.279 0.000 1.103 40 I HN 0.084 nan 8.210 nan 0.000 0.446 41 A N 1.687 124.623 122.820 0.194 0.000 1.903 41 A HA -0.185 4.135 4.320 0.000 0.000 0.219 41 A C 0.128 177.837 177.584 0.208 0.000 1.191 41 A CA 2.402 54.569 52.037 0.216 0.000 0.638 41 A CB -2.274 16.814 19.000 0.147 0.000 0.823 41 A HN 0.368 nan 8.150 nan 0.000 0.451 42 P HA -0.083 nan 4.420 nan 0.000 0.216 42 P C 1.777 179.133 177.300 0.094 0.000 1.153 42 P CA 1.886 65.042 63.100 0.093 0.000 0.848 42 P CB -0.168 31.571 31.700 0.064 0.000 0.787 43 A N -1.080 121.812 122.820 0.121 0.000 1.902 43 A HA -0.220 4.100 4.320 0.000 0.000 0.217 43 A C 2.123 179.798 177.584 0.152 0.000 1.181 43 A CA 1.420 53.522 52.037 0.109 0.000 0.623 43 A CB -1.851 17.216 19.000 0.112 0.000 0.818 43 A HN 0.109 nan 8.150 nan 0.000 0.443 44 F N 0.832 120.821 119.950 0.066 0.000 2.134 44 F HA -0.123 4.404 4.527 0.000 0.000 0.299 44 F C 2.743 178.560 175.800 0.028 0.000 1.097 44 F CA 1.495 59.560 58.000 0.107 0.000 1.264 44 F CB -0.597 38.548 39.000 0.242 0.000 1.001 44 F HN 0.242 nan 8.300 nan 0.000 0.479 45 S N -1.090 114.614 115.700 0.007 0.000 2.382 45 S HA -0.162 4.309 4.470 0.000 0.000 0.228 45 S C 2.315 176.767 174.600 -0.245 0.000 1.027 45 S CA 1.595 59.698 58.200 -0.161 0.000 0.991 45 S CB -0.523 62.659 63.200 -0.031 0.000 0.823 45 S HN 0.427 nan 8.310 nan 0.000 0.469 46 S N 1.036 116.647 115.700 -0.150 0.000 2.402 46 S HA 0.064 4.534 4.470 0.000 0.000 0.229 46 S C 1.836 176.287 174.600 -0.248 0.000 1.021 46 S CA 1.142 59.244 58.200 -0.164 0.000 0.974 46 S CB -0.294 62.855 63.200 -0.086 0.000 0.800 46 S HN 0.521 nan 8.310 nan 0.000 0.484 47 M N 1.335 120.790 119.600 -0.242 0.000 2.159 47 M HA -0.111 4.370 4.480 0.000 0.000 0.263 47 M C 2.484 178.440 176.300 -0.574 0.000 1.063 47 M CA 1.549 56.733 55.300 -0.194 0.000 1.110 47 M CB -0.575 32.075 32.600 0.084 0.000 1.374 47 M HN 0.465 nan 8.290 nan 0.000 0.411 48 S N 0.379 115.372 115.700 -1.178 0.000 2.402 48 S HA -0.093 4.377 4.470 0.000 0.000 0.229 48 S C 1.550 175.749 174.600 -0.669 0.000 1.021 48 S CA 1.171 58.402 58.200 -1.614 0.000 0.974 48 S CB -0.584 61.710 63.200 -1.511 0.000 0.800 48 S HN 0.431 nan 8.310 nan 0.000 0.484 49 N N 2.002 120.419 118.700 -0.471 0.000 2.188 49 N HA -0.038 4.702 4.740 0.000 0.000 0.184 49 N C 1.600 176.930 175.510 -0.300 0.000 1.018 49 N CA 1.253 54.124 53.050 -0.297 0.000 0.858 49 N CB -0.365 37.985 38.487 -0.228 0.000 0.989 49 N HN 0.612 nan 8.380 nan 0.000 0.426 50 K N -0.410 119.748 120.400 -0.403 0.000 2.296 50 K HA -0.024 4.296 4.320 0.000 0.000 0.200 50 K C -0.326 175.832 176.600 -0.737 0.000 1.048 50 K CA 0.643 56.587 56.287 -0.571 0.000 0.966 50 K CB 0.211 32.276 32.500 -0.724 0.000 0.754 50 K HN 0.102 nan 8.250 nan 0.000 0.466 51 Y N 0.488 120.735 120.300 -0.087 0.000 2.562 51 Y HA 0.255 4.805 4.550 0.000 0.000 0.363 51 Y C -2.082 173.852 175.900 0.057 0.000 0.991 51 Y CA -2.567 55.557 58.100 0.041 0.000 1.121 51 Y CB 1.301 39.882 38.460 0.201 0.000 1.159 51 Y HN 0.070 nan 8.280 nan 0.000 0.651 52 P HA -0.170 nan 4.420 nan 0.000 0.236 52 P C 0.791 178.169 177.300 0.130 0.000 1.172 52 P CA 1.029 64.175 63.100 0.077 0.000 0.759 52 P CB 0.436 32.142 31.700 0.010 0.000 0.843 53 Q N -0.625 119.280 119.800 0.174 0.000 2.425 53 Q HA 0.190 4.530 4.340 0.000 0.000 0.204 53 Q C 0.556 176.642 176.000 0.142 0.000 0.933 53 Q CA 0.221 56.105 55.803 0.135 0.000 0.939 53 Q CB -0.060 28.750 28.738 0.120 0.000 1.044 53 Q HN 0.093 nan 8.270 nan 0.000 0.513 54 A N 1.112 124.066 122.820 0.223 0.000 2.350 54 A HA 0.655 4.976 4.320 0.000 0.000 0.318 54 A C -0.444 177.266 177.584 0.211 0.000 1.132 54 A CA -0.365 51.764 52.037 0.154 0.000 0.811 54 A CB 1.802 20.855 19.000 0.087 0.000 1.313 54 A HN 0.315 nan 8.150 nan 0.000 0.454 55 V N -1.389 118.559 119.914 0.058 0.000 2.483 55 V HA 0.851 4.971 4.120 0.000 0.000 0.295 55 V C -1.315 174.774 176.094 -0.008 0.000 1.035 55 V CA -0.645 61.727 62.300 0.118 0.000 0.896 55 V CB 0.702 32.549 31.823 0.040 0.000 0.986 55 V HN 0.546 nan 8.190 nan 0.000 0.447 56 F N 5.329 125.269 119.950 -0.016 0.000 2.426 56 F HA 0.798 5.326 4.527 0.000 0.000 0.348 56 F C 0.025 175.874 175.800 0.083 0.000 1.124 56 F CA -0.793 57.213 58.000 0.009 0.000 1.008 56 F CB 1.667 40.511 39.000 -0.260 0.000 1.139 56 F HN 0.433 nan 8.300 nan 0.000 0.452 57 L N 1.919 123.320 121.223 0.296 0.000 2.309 57 L HA 0.669 5.009 4.340 0.000 0.000 0.261 57 L C -0.801 176.182 176.870 0.188 0.000 1.021 57 L CA -0.955 53.995 54.840 0.185 0.000 0.823 57 L CB 2.658 44.755 42.059 0.064 0.000 1.366 57 L HN 0.506 nan 8.230 nan 0.000 0.423 58 E N 0.672 120.909 120.200 0.060 0.000 2.263 58 E HA 0.582 4.932 4.350 0.000 0.000 0.268 58 E C -1.995 174.511 176.600 -0.157 0.000 0.884 58 E CA -0.527 55.845 56.400 -0.046 0.000 0.766 58 E CB 2.680 32.409 29.700 0.048 0.000 1.196 58 E HN 0.311 nan 8.360 nan 0.000 0.416 59 V N 4.268 123.972 119.914 -0.350 0.000 2.483 59 V HA 0.217 4.337 4.120 0.000 0.000 0.297 59 V C -0.452 175.484 176.094 -0.264 0.000 1.027 59 V CA -0.892 61.184 62.300 -0.374 0.000 0.855 59 V CB 1.717 33.081 31.823 -0.764 0.000 0.995 59 V HN 0.712 nan 8.190 nan 0.000 0.424 60 D N 3.452 123.769 120.400 -0.137 0.000 2.277 60 D HA 0.142 4.782 4.640 0.000 0.000 0.249 60 D C 1.132 177.374 176.300 -0.096 0.000 1.134 60 D CA -0.293 53.654 54.000 -0.088 0.000 0.863 60 D CB 2.305 43.092 40.800 -0.022 0.000 1.143 60 D HN 0.448 nan 8.370 nan 0.000 0.458 61 V N 2.440 122.260 119.914 -0.156 0.000 3.078 61 V HA -0.131 3.989 4.120 0.000 0.000 0.265 61 V C 1.132 177.068 176.094 -0.264 0.000 1.122 61 V CA 1.335 63.514 62.300 -0.202 0.000 1.141 61 V CB -1.090 30.573 31.823 -0.267 0.000 0.735 61 V HN 0.552 nan 8.190 nan 0.000 0.498 62 H N -0.427 118.642 119.070 -0.002 0.000 2.582 62 H HA 0.219 4.775 4.556 0.000 0.000 0.269 62 H C 2.238 177.561 175.328 -0.008 0.000 0.962 62 H CA 0.827 56.871 56.048 -0.006 0.000 1.230 62 H CB 0.276 30.034 29.762 -0.006 0.000 1.445 62 H HN 0.427 nan 8.280 nan 0.000 0.528 63 Q N -0.418 119.430 119.800 0.080 0.000 2.354 63 Q HA 0.083 4.423 4.340 0.000 0.000 0.203 63 Q C 0.153 176.162 176.000 0.015 0.000 0.933 63 Q CA 0.586 56.415 55.803 0.042 0.000 0.901 63 Q CB 0.829 29.581 28.738 0.023 0.000 1.007 63 Q HN 0.336 nan 8.270 nan 0.000 0.495 64 C N 0.998 120.294 119.300 -0.008 0.000 3.276 64 C HA 0.252 4.712 4.460 0.000 0.000 0.226 64 C C 1.216 176.186 174.990 -0.033 0.000 1.502 64 C CA -0.737 58.263 59.018 -0.029 0.000 1.488 64 C CB -0.304 27.393 27.740 -0.071 0.000 2.014 64 C HN 0.480 nan 8.230 nan 0.000 0.492 65 Q N 1.315 121.108 119.800 -0.012 0.000 2.061 65 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 65 Q C 2.333 178.315 176.000 -0.030 0.000 0.984 65 Q CA 2.047 57.841 55.803 -0.014 0.000 0.846 65 Q CB -0.030 28.715 28.738 0.012 0.000 0.902 65 Q HN 0.898 nan 8.270 nan 0.000 0.421 66 G N -0.016 108.770 108.800 -0.024 0.000 2.422 66 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 66 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 66 G C 1.360 176.227 174.900 -0.055 0.000 1.146 66 G CA 1.347 46.431 45.100 -0.026 0.000 0.769 66 G HN 0.282 nan 8.290 nan 0.000 0.547 67 T N 1.639 116.138 114.554 -0.093 0.000 2.777 67 T HA 0.050 4.401 4.350 0.000 0.000 0.266 67 T C 2.826 177.445 174.700 -0.135 0.000 1.040 67 T CA 1.431 63.411 62.100 -0.199 0.000 1.141 67 T CB -0.355 68.258 68.868 -0.425 0.000 0.868 67 T HN 0.370 nan 8.240 nan 0.000 0.444 68 A N 1.701 124.479 122.820 -0.070 0.000 1.858 68 A HA 0.116 4.436 4.320 0.000 0.000 0.216 68 A C 2.683 180.157 177.584 -0.183 0.000 1.190 68 A CA 1.967 53.921 52.037 -0.138 0.000 0.617 68 A CB -1.289 17.660 19.000 -0.085 0.000 0.827 68 A HN 0.504 nan 8.150 nan 0.000 0.443 69 A N -0.269 122.485 122.820 -0.111 0.000 1.865 69 A HA -0.144 4.176 4.320 0.000 0.000 0.217 69 A C 2.376 179.911 177.584 -0.082 0.000 1.191 69 A CA 2.725 54.709 52.037 -0.087 0.000 0.623 69 A CB -1.585 17.385 19.000 -0.050 0.000 0.826 69 A HN 0.886 nan 8.150 nan 0.000 0.444 70 T N -2.933 111.582 114.554 -0.066 0.000 3.113 70 T HA 0.007 4.357 4.350 0.000 0.000 0.263 70 T C 1.003 175.676 174.700 -0.045 0.000 1.143 70 T CA 1.158 63.237 62.100 -0.035 0.000 1.090 70 T CB -0.339 68.531 68.868 0.005 0.000 0.922 70 T HN 0.434 nan 8.240 nan 0.000 0.521 71 N N 1.460 120.087 118.700 -0.123 0.000 2.204 71 N HA 0.100 4.840 4.740 0.000 0.000 0.219 71 N C 0.036 175.420 175.510 -0.209 0.000 1.151 71 N CA -0.033 52.926 53.050 -0.152 0.000 0.867 71 N CB 0.093 38.424 38.487 -0.260 0.000 1.043 71 N HN 0.423 nan 8.380 nan 0.000 0.516 72 N N 1.338 119.938 118.700 -0.166 0.000 2.705 72 N HA -0.171 4.569 4.740 0.000 0.000 0.255 72 N C -0.998 174.391 175.510 -0.202 0.000 1.008 72 N CA 0.264 53.225 53.050 -0.148 0.000 0.742 72 N CB -0.988 37.437 38.487 -0.103 0.000 0.906 72 N HN 0.175 nan 8.380 nan 0.000 0.541 73 I N 1.020 121.422 120.570 -0.280 0.000 2.436 73 I HA 0.043 4.214 4.170 0.000 0.000 0.289 73 I C 1.600 177.605 176.117 -0.187 0.000 1.083 73 I CA 0.400 61.510 61.300 -0.316 0.000 1.372 73 I CB 0.644 38.361 38.000 -0.471 0.000 1.408 73 I HN 0.482 nan 8.210 nan 0.000 0.516 74 S N 4.207 119.820 115.700 -0.145 0.000 2.505 74 S HA 0.529 4.999 4.470 0.000 0.000 0.216 74 S C 0.574 175.126 174.600 -0.081 0.000 1.018 74 S CA 0.037 58.178 58.200 -0.097 0.000 0.911 74 S CB 0.758 63.911 63.200 -0.078 0.000 0.818 74 S HN 0.704 nan 8.310 nan 0.000 0.497 75 A N 1.167 123.933 122.820 -0.090 0.000 2.602 75 A HA 0.788 5.108 4.320 0.000 0.000 0.290 75 A C -0.709 176.830 177.584 -0.075 0.000 1.114 75 A CA -0.411 51.586 52.037 -0.067 0.000 0.683 75 A CB 1.061 20.032 19.000 -0.050 0.000 1.281 75 A HN 0.610 nan 8.150 nan 0.000 0.416 76 T N -0.377 114.144 114.554 -0.056 0.000 2.912 76 T HA 0.825 5.175 4.350 0.000 0.000 0.299 76 T C -3.218 171.460 174.700 -0.037 0.000 1.052 76 T CA -1.691 60.370 62.100 -0.066 0.000 0.996 76 T CB 1.902 70.732 68.868 -0.063 0.000 1.070 76 T HN 0.508 nan 8.240 nan 0.000 0.465 77 P HA 0.464 nan 4.420 nan 0.000 0.282 77 P C -0.837 176.348 177.300 -0.192 0.000 1.249 77 P CA -0.263 62.737 63.100 -0.166 0.000 0.806 77 P CB 1.038 32.630 31.700 -0.180 0.000 0.984 78 T N 2.755 117.125 114.554 -0.307 0.000 2.848 78 T HA 0.522 4.873 4.350 0.000 0.000 0.285 78 T C -0.696 173.791 174.700 -0.354 0.000 0.995 78 T CA -0.071 61.918 62.100 -0.185 0.000 0.970 78 T CB 0.324 69.124 68.868 -0.113 0.000 0.976 78 T HN 0.105 nan 8.240 nan 0.000 0.441 79 F N 2.805 122.860 119.950 0.175 0.000 2.411 79 F HA 0.453 4.980 4.527 0.000 0.000 0.352 79 F C 0.754 176.645 175.800 0.152 0.000 1.123 79 F CA -0.983 57.078 58.000 0.101 0.000 1.044 79 F CB 1.339 40.363 39.000 0.040 0.000 1.135 79 F HN 0.208 nan 8.300 nan 0.000 0.461 80 Q N 3.030 122.968 119.800 0.229 0.000 2.257 80 Q HA 0.492 4.832 4.340 0.000 0.000 0.262 80 Q C -1.340 174.622 176.000 -0.063 0.000 0.997 80 Q CA -0.700 55.208 55.803 0.174 0.000 0.873 80 Q CB 2.633 31.537 28.738 0.277 0.000 1.312 80 Q HN 0.469 nan 8.270 nan 0.000 0.450 81 F N 1.391 121.210 119.950 -0.217 0.000 2.467 81 F HA 0.501 5.028 4.527 0.000 0.000 0.336 81 F C -0.497 175.060 175.800 -0.405 0.000 1.123 81 F CA -0.641 57.225 58.000 -0.222 0.000 0.964 81 F CB 0.928 39.709 39.000 -0.365 0.000 1.136 81 F HN 0.334 nan 8.300 nan 0.000 0.447 82 F N 1.801 121.782 119.950 0.051 0.000 2.579 82 F HA 0.767 5.294 4.527 0.000 0.000 0.324 82 F C -0.154 175.645 175.800 -0.001 0.000 1.058 82 F CA -1.072 56.945 58.000 0.028 0.000 0.944 82 F CB 2.181 41.188 39.000 0.012 0.000 1.245 82 F HN 0.212 nan 8.300 nan 0.000 0.477 83 R N 0.918 121.534 120.500 0.193 0.000 2.508 83 R HA 0.273 4.614 4.340 0.000 0.000 0.283 83 R C -0.805 175.557 176.300 0.103 0.000 1.120 83 R CA -0.705 55.460 56.100 0.108 0.000 0.958 83 R CB 1.360 31.704 30.300 0.073 0.000 1.215 83 R HN 0.915 nan 8.270 nan 0.000 0.427 84 N N 2.991 121.733 118.700 0.069 0.000 2.735 84 N HA -0.258 4.483 4.740 0.000 0.000 0.248 84 N C -0.730 174.816 175.510 0.059 0.000 1.083 84 N CA 1.135 54.214 53.050 0.048 0.000 0.703 84 N CB -0.473 38.039 38.487 0.042 0.000 1.005 84 N HN 0.761 nan 8.380 nan 0.000 0.550 85 K N -3.507 116.939 120.400 0.076 0.000 3.500 85 K HA -0.194 4.126 4.320 0.000 0.000 0.313 85 K C -0.634 176.113 176.600 0.244 0.000 1.338 85 K CA 1.115 57.446 56.287 0.075 0.000 0.963 85 K CB -1.331 31.166 32.500 -0.005 0.000 1.267 85 K HN 0.187 nan 8.250 nan 0.000 0.448 86 V N 1.489 121.567 119.914 0.274 0.000 2.483 86 V HA 0.269 4.389 4.120 0.000 0.000 0.295 86 V C 0.588 176.799 176.094 0.195 0.000 1.035 86 V CA -0.818 61.621 62.300 0.232 0.000 0.896 86 V CB 1.685 33.573 31.823 0.109 0.000 0.986 86 V HN 0.172 nan 8.190 nan 0.000 0.447 87 R N 3.945 124.452 120.500 0.013 0.000 2.347 87 R HA 0.319 4.660 4.340 0.000 0.000 0.304 87 R C 0.502 176.669 176.300 -0.222 0.000 1.072 87 R CA 0.012 55.816 56.100 -0.493 0.000 0.980 87 R CB 0.558 30.581 30.300 -0.461 0.000 0.986 87 R HN 0.876 nan 8.270 nan 0.000 0.448 88 I N -1.093 119.343 120.570 -0.223 0.000 4.403 88 I HA 0.459 4.629 4.170 0.000 0.000 0.331 88 I C -0.271 175.783 176.117 -0.106 0.000 1.327 88 I CA -0.271 60.964 61.300 -0.107 0.000 1.175 88 I CB 0.666 38.633 38.000 -0.055 0.000 1.165 88 I HN 0.333 nan 8.210 nan 0.000 0.413 89 D N 0.723 121.043 120.400 -0.132 0.000 2.665 89 D HA 0.432 5.072 4.640 0.000 0.000 0.287 89 D C -1.700 174.661 176.300 0.102 0.000 1.266 89 D CA -0.125 53.820 54.000 -0.091 0.000 0.830 89 D CB 2.007 42.589 40.800 -0.363 0.000 1.356 89 D HN 0.267 nan 8.370 nan 0.000 0.437 90 Q N 0.300 120.187 119.800 0.145 0.000 2.435 90 Q HA 0.637 4.977 4.340 0.000 0.000 0.282 90 Q C -2.120 174.101 176.000 0.368 0.000 1.020 90 Q CA -0.889 55.086 55.803 0.287 0.000 0.820 90 Q CB 1.878 30.680 28.738 0.108 0.000 1.436 90 Q HN 0.448 nan 8.270 nan 0.000 0.395 91 Y N 0.520 121.017 120.300 0.327 0.000 2.399 91 Y HA 0.434 4.985 4.550 0.000 0.000 0.327 91 Y C -1.614 174.479 175.900 0.323 0.000 1.111 91 Y CA -0.319 57.956 58.100 0.292 0.000 1.047 91 Y CB 2.203 40.884 38.460 0.368 0.000 1.259 91 Y HN 0.824 nan 8.280 nan 0.000 0.434 92 Q N 3.755 123.492 119.800 -0.105 0.000 2.235 92 Q HA 0.729 5.069 4.340 0.000 0.000 0.256 92 Q C -0.269 175.662 176.000 -0.115 0.000 0.951 92 Q CA -0.284 55.496 55.803 -0.039 0.000 0.890 92 Q CB 2.081 30.767 28.738 -0.086 0.000 1.279 92 Q HN 1.120 nan 8.270 nan 0.000 0.444 93 G N 0.159 109.022 108.800 0.105 0.000 2.541 93 G HA2 0.018 3.978 3.960 0.000 0.000 0.686 93 G HA3 0.018 3.978 3.960 0.000 0.000 0.686 93 G C -0.536 174.556 174.900 0.321 0.000 1.286 93 G CA -0.370 44.808 45.100 0.130 0.000 0.894 93 G HN 0.643 nan 8.290 nan 0.000 0.575 94 A N -0.471 122.482 122.820 0.221 0.000 2.460 94 A HA 0.526 4.846 4.320 0.000 0.000 0.258 94 A C 0.637 178.341 177.584 0.199 0.000 1.300 94 A CA 1.184 53.358 52.037 0.228 0.000 0.913 94 A CB 0.045 19.138 19.000 0.155 0.000 1.031 94 A HN 0.983 nan 8.150 nan 0.000 0.512 95 D N 0.729 121.273 120.400 0.239 0.000 2.352 95 D HA 0.466 5.106 4.640 0.000 0.000 0.245 95 D C 1.100 177.520 176.300 0.200 0.000 1.224 95 D CA 0.414 54.538 54.000 0.207 0.000 0.879 95 D CB 1.189 42.121 40.800 0.219 0.000 1.057 95 D HN 0.114 nan 8.370 nan 0.000 0.491 96 A N 3.506 126.395 122.820 0.114 0.000 1.969 96 A HA -0.063 4.257 4.320 0.000 0.000 0.218 96 A C 2.161 179.758 177.584 0.022 0.000 1.169 96 A CA 0.965 53.034 52.037 0.053 0.000 0.635 96 A CB -0.270 18.768 19.000 0.064 0.000 0.810 96 A HN 0.504 nan 8.150 nan 0.000 0.445 97 V N -0.027 119.918 119.914 0.051 0.000 2.270 97 V HA -0.171 3.949 4.120 0.000 0.000 0.245 97 V C 2.871 178.972 176.094 0.010 0.000 1.043 97 V CA 1.988 64.310 62.300 0.037 0.000 1.014 97 V CB -1.575 30.279 31.823 0.051 0.000 0.645 97 V HN 0.564 nan 8.190 nan 0.000 0.447 98 G N -0.042 108.798 108.800 0.066 0.000 2.469 98 G HA2 -0.282 3.679 3.960 0.000 0.000 0.219 98 G HA3 -0.282 3.679 3.960 0.000 0.000 0.219 98 G C 1.591 176.281 174.900 -0.351 0.000 1.150 98 G CA 1.325 46.460 45.100 0.059 0.000 0.763 98 G HN 0.413 nan 8.290 nan 0.000 0.561 99 L N 0.737 121.597 121.223 -0.605 0.000 1.994 99 L HA 0.003 4.343 4.340 0.000 0.000 0.208 99 L C 2.633 179.328 176.870 -0.291 0.000 1.071 99 L CA 2.751 57.106 54.840 -0.808 0.000 0.745 99 L CB -0.793 40.872 42.059 -0.656 0.000 0.892 99 L HN 0.445 nan 8.230 nan 0.000 0.431 100 E N -1.113 119.018 120.200 -0.115 0.000 2.153 100 E HA -0.238 4.112 4.350 0.000 0.000 0.194 100 E C 1.856 178.449 176.600 -0.012 0.000 0.988 100 E CA 0.951 57.362 56.400 0.019 0.000 0.811 100 E CB 0.071 29.833 29.700 0.104 0.000 0.746 100 E HN 0.458 nan 8.360 nan 0.000 0.466 101 E N 0.921 121.090 120.200 -0.051 0.000 2.077 101 E HA -0.140 4.210 4.350 0.000 0.000 0.193 101 E C 1.789 178.337 176.600 -0.087 0.000 0.989 101 E CA 1.064 57.436 56.400 -0.048 0.000 0.800 101 E CB -0.063 29.616 29.700 -0.034 0.000 0.746 101 E HN 0.255 nan 8.360 nan 0.000 0.452 102 K N -0.036 120.284 120.400 -0.133 0.000 2.217 102 K HA 0.062 4.382 4.320 0.000 0.000 0.202 102 K C 2.174 178.725 176.600 -0.082 0.000 1.051 102 K CA 0.518 56.703 56.287 -0.170 0.000 0.952 102 K CB -0.013 32.326 32.500 -0.269 0.000 0.736 102 K HN 0.130 nan 8.250 nan 0.000 0.453 103 I N 1.207 121.788 120.570 0.018 0.000 2.252 103 I HA -0.264 3.906 4.170 0.000 0.000 0.245 103 I C 2.073 178.140 176.117 -0.083 0.000 1.102 103 I CA 1.274 62.633 61.300 0.099 0.000 1.385 103 I CB -0.126 37.890 38.000 0.025 0.000 1.064 103 I HN 0.085 nan 8.210 nan 0.000 0.414 104 K N 0.805 121.124 120.400 -0.135 0.000 2.057 104 K HA -0.244 4.077 4.320 0.000 0.000 0.207 104 K C 2.122 178.656 176.600 -0.110 0.000 1.049 104 K CA 1.711 57.916 56.287 -0.135 0.000 0.931 104 K CB -0.244 32.225 32.500 -0.052 0.000 0.714 104 K HN 0.505 nan 8.250 nan 0.000 0.440 105 Q N -0.179 119.535 119.800 -0.144 0.000 2.291 105 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 105 Q C 1.131 176.939 176.000 -0.321 0.000 0.976 105 Q CA 1.659 57.324 55.803 -0.229 0.000 0.875 105 Q CB -0.211 28.357 28.738 -0.284 0.000 0.927 105 Q HN 0.504 nan 8.270 nan 0.000 0.450 106 H N 0.126 119.125 119.070 -0.118 0.000 2.520 106 H HA 0.205 4.761 4.556 0.000 0.000 0.279 106 H C 1.593 176.888 175.328 -0.055 0.000 0.990 106 H CA 0.593 56.590 56.048 -0.084 0.000 1.288 106 H CB 0.360 30.081 29.762 -0.068 0.000 1.446 106 H HN 0.101 nan 8.280 nan 0.000 0.538 107 L N 1.788 123.022 121.223 0.018 0.000 2.549 107 L HA -0.084 4.256 4.340 0.000 0.000 0.229 107 L C 0.921 177.788 176.870 -0.004 0.000 1.158 107 L CA 0.162 54.998 54.840 -0.007 0.000 0.842 107 L CB -0.791 41.222 42.059 -0.076 0.000 0.952 107 L HN 0.480 nan 8.230 nan 0.000 0.452 108 E N 0.000 120.183 120.200 -0.029 0.000 2.725 108 E HA 0.000 4.350 4.350 0.000 0.000 0.291 108 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 108 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440