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 1j4r_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.485 174.900 -0.692 0.000 0.946 1 G CA 0.000 44.272 45.100 -1.380 0.000 0.502 2 V N 1.443 121.108 119.914 -0.415 0.000 2.577 2 V HA 0.710 4.831 4.120 0.001 0.000 0.303 2 V C -0.729 175.319 176.094 -0.077 0.000 1.042 2 V CA -0.313 61.913 62.300 -0.123 0.000 0.872 2 V CB 1.365 33.194 31.823 0.011 0.000 0.998 2 V HN 1.061 nan 8.190 nan 0.000 0.423 3 Q N 5.532 125.308 119.800 -0.041 0.000 2.293 3 Q HA 0.780 5.120 4.340 0.001 0.000 0.261 3 Q C -1.745 174.251 176.000 -0.006 0.000 0.960 3 Q CA -0.782 55.006 55.803 -0.024 0.000 0.882 3 Q CB 2.219 30.946 28.738 -0.019 0.000 1.275 3 Q HN 0.512 nan 8.270 nan 0.000 0.445 4 V N 3.001 122.911 119.914 -0.007 0.000 2.384 4 V HA 0.331 4.452 4.120 0.001 0.000 0.287 4 V C -0.609 175.489 176.094 0.007 0.000 1.020 4 V CA -0.580 61.718 62.300 -0.002 0.000 0.850 4 V CB 1.285 33.105 31.823 -0.004 0.000 0.987 4 V HN 0.869 nan 8.190 nan 0.000 0.436 5 E N 2.548 122.755 120.200 0.012 0.000 2.185 5 E HA 0.370 4.721 4.350 0.001 0.000 0.261 5 E C -0.645 175.966 176.600 0.018 0.000 0.879 5 E CA -0.589 55.820 56.400 0.015 0.000 0.756 5 E CB 1.854 31.564 29.700 0.017 0.000 1.152 5 E HN 0.598 nan 8.360 nan 0.000 0.416 6 T N 3.306 117.872 114.554 0.020 0.000 2.888 6 T HA 0.121 4.472 4.350 0.001 0.000 0.301 6 T C 1.227 175.938 174.700 0.019 0.000 1.001 6 T CA 0.314 62.427 62.100 0.021 0.000 1.147 6 T CB 0.437 69.320 68.868 0.025 0.000 0.931 6 T HN 0.414 nan 8.240 nan 0.000 0.541 7 I N 1.285 121.867 120.570 0.020 0.000 2.947 7 I HA 0.103 4.274 4.170 0.001 0.000 0.263 7 I C 0.823 176.950 176.117 0.016 0.000 1.130 7 I CA 0.384 61.695 61.300 0.019 0.000 1.448 7 I CB 0.421 38.435 38.000 0.023 0.000 1.222 7 I HN 0.418 nan 8.210 nan 0.000 0.453 8 S N 1.437 117.147 115.700 0.016 0.000 2.548 8 S HA 0.398 4.869 4.470 0.001 0.000 0.276 8 S C -2.578 172.027 174.600 0.009 0.000 1.129 8 S CA -0.943 57.265 58.200 0.012 0.000 0.931 8 S CB 2.227 65.434 63.200 0.012 0.000 1.068 8 S HN -0.059 nan 8.310 nan 0.000 0.480 9 P HA 0.255 nan 4.420 nan 0.000 0.271 9 P C 0.176 177.467 177.300 -0.016 0.000 1.218 9 P CA -0.043 63.058 63.100 0.001 0.000 0.780 9 P CB 0.537 32.240 31.700 0.005 0.000 0.901 10 G N 1.708 110.487 108.800 -0.035 0.000 2.543 10 G HA2 0.167 4.127 3.960 0.001 0.000 0.267 10 G HA3 0.167 4.127 3.960 0.001 0.000 0.267 10 G C 0.565 175.415 174.900 -0.083 0.000 1.406 10 G CA -0.270 44.784 45.100 -0.076 0.000 1.048 10 G HN 0.514 nan 8.290 nan 0.000 0.548 11 D N -2.014 118.310 120.400 -0.126 0.000 2.347 11 D HA 0.117 4.758 4.640 0.001 0.000 0.215 11 D C 1.717 177.962 176.300 -0.091 0.000 0.976 11 D CA 1.009 54.950 54.000 -0.099 0.000 0.884 11 D CB -0.413 40.327 40.800 -0.100 0.000 0.915 11 D HN 1.139 nan 8.370 nan 0.000 0.526 12 G N 1.481 110.195 108.800 -0.144 0.000 2.155 12 G HA2 -0.388 3.573 3.960 0.001 0.000 0.257 12 G HA3 -0.388 3.573 3.960 0.001 0.000 0.257 12 G C 1.037 175.975 174.900 0.062 0.000 0.983 12 G CA 0.769 45.858 45.100 -0.020 0.000 0.676 12 G HN 0.657 nan 8.290 nan 0.000 0.528 13 R N -1.961 118.475 120.500 -0.105 0.000 2.612 13 R HA 0.175 4.516 4.340 0.001 0.000 0.260 13 R C -0.093 176.190 176.300 -0.028 0.000 0.943 13 R CA 0.654 56.784 56.100 0.050 0.000 1.036 13 R CB 0.107 30.431 30.300 0.041 0.000 1.520 13 R HN 0.238 nan 8.270 nan 0.000 0.563 14 T N 2.447 116.831 114.554 -0.283 0.000 3.145 14 T HA 0.436 4.787 4.350 0.001 0.000 0.362 14 T C -1.085 173.377 174.700 -0.397 0.000 1.340 14 T CA -0.298 61.671 62.100 -0.218 0.000 1.069 14 T CB -0.142 68.632 68.868 -0.157 0.000 1.129 14 T HN -0.006 nan 8.240 nan 0.000 0.585 15 F N 2.849 122.790 119.950 -0.015 0.000 2.425 15 F HA 0.455 4.982 4.527 0.000 0.000 0.331 15 F C -2.048 173.738 175.800 -0.024 0.000 1.085 15 F CA -2.944 55.046 58.000 -0.016 0.000 1.028 15 F CB 0.703 39.697 39.000 -0.010 0.000 1.177 15 F HN 0.225 nan 8.300 nan 0.000 0.487 16 P HA 0.085 nan 4.420 nan 0.000 0.267 16 P C -1.106 176.226 177.300 0.052 0.000 1.205 16 P CA -0.097 63.024 63.100 0.035 0.000 0.765 16 P CB 0.467 32.169 31.700 0.004 0.000 0.828 17 K N 2.323 122.732 120.400 0.015 0.000 2.203 17 K HA 0.346 4.667 4.320 0.001 0.000 0.251 17 K C 0.314 176.911 176.600 -0.006 0.000 0.944 17 K CA -1.079 55.217 56.287 0.016 0.000 0.829 17 K CB 1.485 33.993 32.500 0.013 0.000 1.125 17 K HN 0.400 nan 8.250 nan 0.000 0.430 18 R N 0.914 121.417 120.500 0.004 0.000 2.585 18 R HA -0.043 4.297 4.340 0.001 0.000 0.275 18 R C 0.395 176.687 176.300 -0.014 0.000 1.018 18 R CA 1.859 57.959 56.100 0.000 0.000 1.072 18 R CB -0.171 30.135 30.300 0.011 0.000 0.953 18 R HN 0.907 nan 8.270 nan 0.000 0.419 19 G N 2.321 111.106 108.800 -0.025 0.000 2.194 19 G HA2 -0.237 3.723 3.960 0.001 0.000 0.236 19 G HA3 -0.237 3.723 3.960 0.001 0.000 0.236 19 G C -0.190 174.680 174.900 -0.049 0.000 0.987 19 G CA 0.210 45.292 45.100 -0.030 0.000 0.635 19 G HN 0.635 nan 8.290 nan 0.000 0.520 20 Q N 0.292 120.050 119.800 -0.070 0.000 2.257 20 Q HA 0.618 4.959 4.340 0.001 0.000 0.262 20 Q C -0.734 175.174 176.000 -0.154 0.000 0.997 20 Q CA -0.388 55.359 55.803 -0.093 0.000 0.873 20 Q CB 1.668 30.356 28.738 -0.084 0.000 1.312 20 Q HN 0.136 nan 8.270 nan 0.000 0.450 21 T N 1.265 115.723 114.554 -0.160 0.000 2.749 21 T HA 0.260 4.611 4.350 0.001 0.000 0.287 21 T C -0.482 174.065 174.700 -0.256 0.000 0.970 21 T CA -0.385 61.582 62.100 -0.220 0.000 0.980 21 T CB 0.117 68.892 68.868 -0.154 0.000 0.924 21 T HN 0.552 nan 8.240 nan 0.000 0.456 22 C N 4.134 123.174 119.300 -0.433 0.000 2.435 22 C HA 0.538 4.999 4.460 0.001 0.000 0.375 22 C C 0.531 175.414 174.990 -0.179 0.000 1.281 22 C CA -0.862 57.946 59.018 -0.350 0.000 1.963 22 C CB -0.375 27.007 27.740 -0.596 0.000 2.490 22 C HN 0.628 nan 8.230 nan 0.000 0.557 23 V N 5.568 125.444 119.914 -0.063 0.000 2.357 23 V HA 0.649 4.770 4.120 0.001 0.000 0.284 23 V C 0.115 176.255 176.094 0.077 0.000 1.018 23 V CA -0.140 62.158 62.300 -0.003 0.000 0.841 23 V CB 1.131 32.926 31.823 -0.046 0.000 0.991 23 V HN 0.816 nan 8.190 nan 0.000 0.437 24 V N 1.665 121.704 119.914 0.209 0.000 3.160 24 V HA 0.736 4.857 4.120 0.001 0.000 0.310 24 V C -1.192 175.069 176.094 0.279 0.000 1.181 24 V CA -0.719 61.749 62.300 0.282 0.000 1.047 24 V CB 2.639 34.755 31.823 0.488 0.000 1.068 24 V HN 0.753 nan 8.190 nan 0.000 0.441 25 H N 1.280 120.548 119.070 0.330 0.000 2.600 25 H HA 0.795 5.352 4.556 0.001 0.000 0.357 25 H C -1.351 174.174 175.328 0.329 0.000 1.106 25 H CA -0.186 56.008 56.048 0.243 0.000 1.193 25 H CB 1.810 31.641 29.762 0.116 0.000 1.594 25 H HN 0.936 nan 8.280 nan 0.000 0.526 26 Y N -0.902 119.635 120.300 0.395 0.000 2.655 26 Y HA 0.661 5.211 4.550 0.001 0.000 0.336 26 Y C -1.259 174.761 175.900 0.200 0.000 1.154 26 Y CA -0.948 57.350 58.100 0.330 0.000 1.055 26 Y CB 1.179 39.967 38.460 0.547 0.000 1.295 26 Y HN 0.354 nan 8.280 nan 0.000 0.465 27 T N 1.455 116.189 114.554 0.299 0.000 2.879 27 T HA 0.649 5.000 4.350 0.001 0.000 0.290 27 T C -0.428 174.285 174.700 0.022 0.000 0.993 27 T CA -0.485 61.644 62.100 0.048 0.000 0.975 27 T CB 1.344 70.187 68.868 -0.043 0.000 0.981 27 T HN 1.114 nan 8.240 nan 0.000 0.439 28 G N 2.618 111.196 108.800 -0.370 0.000 2.368 28 G HA2 0.685 4.646 3.960 0.001 0.000 0.320 28 G HA3 0.685 4.646 3.960 0.001 0.000 0.320 28 G C -0.876 173.085 174.900 -1.565 0.000 1.158 28 G CA -0.607 43.735 45.100 -1.263 0.000 0.912 28 G HN 0.582 nan 8.290 nan 0.000 0.456 29 M N 1.668 120.765 119.600 -0.839 0.000 2.464 29 M HA 0.439 4.920 4.480 0.001 0.000 0.308 29 M C -0.128 176.232 176.300 0.100 0.000 1.127 29 M CA -0.508 54.602 55.300 -0.318 0.000 0.913 29 M CB 2.644 35.145 32.600 -0.166 0.000 1.689 29 M HN 0.276 nan 8.290 nan 0.000 0.445 30 L N 0.880 122.228 121.223 0.208 0.000 2.543 30 L HA 0.290 4.631 4.340 0.001 0.000 0.231 30 L C 1.274 178.198 176.870 0.090 0.000 1.194 30 L CA -0.311 54.639 54.840 0.184 0.000 0.823 30 L CB 0.340 42.491 42.059 0.153 0.000 1.374 30 L HN 0.758 nan 8.230 nan 0.000 0.507 31 E N 0.416 120.659 120.200 0.073 0.000 2.077 31 E HA -0.222 4.129 4.350 0.001 0.000 0.193 31 E C 1.117 177.739 176.600 0.037 0.000 0.989 31 E CA 1.425 57.855 56.400 0.050 0.000 0.800 31 E CB -0.100 29.628 29.700 0.047 0.000 0.746 31 E HN 0.716 nan 8.360 nan 0.000 0.452 32 D N -0.432 119.990 120.400 0.037 0.000 2.392 32 D HA -0.036 4.604 4.640 0.001 0.000 0.228 32 D C 1.220 177.532 176.300 0.020 0.000 1.003 32 D CA 0.864 54.880 54.000 0.026 0.000 0.917 32 D CB -0.132 40.683 40.800 0.026 0.000 0.890 32 D HN 0.271 nan 8.370 nan 0.000 0.532 33 G N -0.415 108.398 108.800 0.021 0.000 2.179 33 G HA2 -0.321 3.640 3.960 0.001 0.000 0.260 33 G HA3 -0.321 3.640 3.960 0.001 0.000 0.260 33 G C 0.148 175.047 174.900 -0.002 0.000 0.977 33 G CA 0.217 45.320 45.100 0.006 0.000 0.641 33 G HN 0.420 nan 8.290 nan 0.000 0.533 34 K N 0.681 121.090 120.400 0.015 0.000 2.249 34 K HA 0.504 4.825 4.320 0.001 0.000 0.280 34 K C 0.509 177.105 176.600 -0.006 0.000 1.033 34 K CA -0.442 55.852 56.287 0.011 0.000 0.946 34 K CB 1.117 33.636 32.500 0.032 0.000 1.005 34 K HN 0.357 nan 8.250 nan 0.000 0.469 35 K N 3.341 123.708 120.400 -0.055 0.000 2.297 35 K HA 0.077 4.398 4.320 0.001 0.000 0.286 35 K C 0.111 176.657 176.600 -0.090 0.000 1.053 35 K CA -0.131 56.062 56.287 -0.158 0.000 0.940 35 K CB 0.236 32.645 32.500 -0.152 0.000 1.019 35 K HN 0.574 nan 8.250 nan 0.000 0.475 36 F N 0.925 120.841 119.950 -0.057 0.000 2.714 36 F HA 0.412 4.940 4.527 0.001 0.000 0.294 36 F C -0.195 175.590 175.800 -0.024 0.000 1.120 36 F CA -0.652 57.318 58.000 -0.051 0.000 1.398 36 F CB 0.323 39.276 39.000 -0.077 0.000 1.120 36 F HN 0.497 nan 8.300 nan 0.000 0.589 37 D N -0.855 119.430 120.400 -0.191 0.000 2.728 37 D HA 0.395 5.035 4.640 0.001 0.000 0.249 37 D C -1.715 174.491 176.300 -0.156 0.000 1.225 37 D CA -0.355 53.624 54.000 -0.036 0.000 0.748 37 D CB 1.845 42.783 40.800 0.230 0.000 1.326 37 D HN -0.019 nan 8.370 nan 0.000 0.426 38 S N 0.255 115.852 115.700 -0.170 0.000 2.652 38 S HA 0.394 4.865 4.470 0.001 0.000 0.273 38 S C 0.665 175.062 174.600 -0.338 0.000 1.172 38 S CA 0.204 58.227 58.200 -0.294 0.000 1.009 38 S CB 0.785 63.868 63.200 -0.194 0.000 1.094 38 S HN 0.538 nan 8.310 nan 0.000 0.471 39 S N 4.886 120.233 115.700 -0.588 0.000 2.423 39 S HA -0.062 4.409 4.470 0.001 0.000 0.231 39 S C 1.662 176.205 174.600 -0.095 0.000 1.014 39 S CA 0.376 58.425 58.200 -0.252 0.000 0.965 39 S CB -0.318 62.807 63.200 -0.124 0.000 0.785 39 S HN 0.781 nan 8.310 nan 0.000 0.495 40 R N 1.297 121.634 120.500 -0.271 0.000 2.092 40 R HA -0.003 4.338 4.340 0.001 0.000 0.231 40 R C 1.651 177.836 176.300 -0.193 0.000 1.119 40 R CA 1.488 57.353 56.100 -0.391 0.000 0.970 40 R CB -0.449 29.617 30.300 -0.389 0.000 0.864 40 R HN 0.403 nan 8.270 nan 0.000 0.440 41 D N 0.400 120.712 120.400 -0.146 0.000 2.144 41 D HA -0.086 4.555 4.640 0.001 0.000 0.200 41 D C 1.613 177.880 176.300 -0.054 0.000 0.978 41 D CA 1.091 55.036 54.000 -0.091 0.000 0.833 41 D CB -0.010 40.740 40.800 -0.084 0.000 0.961 41 D HN 0.167 nan 8.370 nan 0.000 0.470 42 R N 0.538 121.012 120.500 -0.043 0.000 2.310 42 R HA 0.087 4.428 4.340 0.001 0.000 0.202 42 R C 0.255 176.571 176.300 0.026 0.000 0.933 42 R CA -0.026 56.074 56.100 -0.001 0.000 1.054 42 R CB -0.379 29.930 30.300 0.015 0.000 0.985 42 R HN 0.173 nan 8.270 nan 0.000 0.489 43 N N 1.536 120.249 118.700 0.021 0.000 2.705 43 N HA -0.219 4.522 4.740 0.001 0.000 0.255 43 N C -1.118 174.469 175.510 0.128 0.000 1.008 43 N CA 0.616 53.705 53.050 0.064 0.000 0.742 43 N CB -0.329 38.180 38.487 0.036 0.000 0.906 43 N HN 0.207 nan 8.380 nan 0.000 0.541 44 K N 1.003 121.520 120.400 0.196 0.000 2.761 44 K HA 0.328 4.649 4.320 0.001 0.000 0.257 44 K C -2.861 173.860 176.600 0.201 0.000 1.053 44 K CA -1.444 54.944 56.287 0.167 0.000 1.035 44 K CB 1.436 34.010 32.500 0.123 0.000 1.267 44 K HN -0.065 nan 8.250 nan 0.000 0.505 45 P HA -0.078 nan 4.420 nan 0.000 0.264 45 P C -1.072 176.308 177.300 0.133 0.000 1.183 45 P CA 0.033 63.038 63.100 -0.159 0.000 0.763 45 P CB 0.227 31.762 31.700 -0.274 0.000 0.807 46 F N 4.312 124.346 119.950 0.140 0.000 2.411 46 F HA 0.350 4.878 4.527 0.002 0.000 0.350 46 F C 0.183 176.138 175.800 0.258 0.000 1.114 46 F CA -0.296 57.861 58.000 0.261 0.000 1.135 46 F CB 0.765 40.061 39.000 0.493 0.000 1.120 46 F HN 0.102 nan 8.300 nan 0.000 0.495 47 K N 7.496 127.598 120.400 -0.496 0.000 2.270 47 K HA 0.562 4.883 4.320 0.001 0.000 0.255 47 K C -1.496 174.787 176.600 -0.528 0.000 0.936 47 K CA -0.721 55.349 56.287 -0.363 0.000 0.809 47 K CB 2.242 34.617 32.500 -0.209 0.000 1.131 47 K HN 0.594 nan 8.250 nan 0.000 0.427 48 F N -0.555 119.155 119.950 -0.400 0.000 2.668 48 F HA 0.556 5.084 4.527 0.001 0.000 0.309 48 F C -1.455 174.297 175.800 -0.080 0.000 1.117 48 F CA -1.307 56.537 58.000 -0.260 0.000 0.951 48 F CB 1.452 40.357 39.000 -0.158 0.000 1.323 48 F HN 0.353 nan 8.300 nan 0.000 0.451 49 M N 4.211 123.783 119.600 -0.046 0.000 2.149 49 M HA 0.502 4.983 4.480 0.001 0.000 0.342 49 M C -1.182 175.141 176.300 0.039 0.000 1.068 49 M CA -0.708 54.520 55.300 -0.120 0.000 0.991 49 M CB 1.310 33.880 32.600 -0.050 0.000 1.596 49 M HN 0.732 nan 8.290 nan 0.000 0.439 50 L N 3.679 124.872 121.223 -0.050 0.000 2.483 50 L HA 0.209 4.550 4.340 0.001 0.000 0.276 50 L C 1.287 178.205 176.870 0.080 0.000 1.213 50 L CA 0.756 55.661 54.840 0.109 0.000 0.843 50 L CB 0.324 42.418 42.059 0.059 0.000 1.107 50 L HN 1.067 nan 8.230 nan 0.000 0.487 51 G N 1.424 110.284 108.800 0.100 0.000 2.148 51 G HA2 -0.246 3.715 3.960 0.001 0.000 0.254 51 G HA3 -0.246 3.715 3.960 0.001 0.000 0.254 51 G C 0.643 175.573 174.900 0.051 0.000 0.981 51 G CA 0.037 45.172 45.100 0.059 0.000 0.670 51 G HN 0.597 nan 8.290 nan 0.000 0.528 52 K N -0.150 120.293 120.400 0.073 0.000 2.414 52 K HA 0.296 4.616 4.320 0.001 0.000 0.204 52 K C 1.148 177.778 176.600 0.050 0.000 1.026 52 K CA 0.225 56.544 56.287 0.054 0.000 1.108 52 K CB 0.619 33.152 32.500 0.055 0.000 0.855 52 K HN 0.463 nan 8.250 nan 0.000 0.517 53 Q N 0.675 120.504 119.800 0.048 0.000 2.461 53 Q HA -0.219 4.122 4.340 0.001 0.000 0.273 53 Q C 0.353 176.364 176.000 0.018 0.000 1.163 53 Q CA 1.504 57.318 55.803 0.019 0.000 0.929 53 Q CB -2.080 26.658 28.738 0.001 0.000 1.334 53 Q HN 0.661 nan 8.270 nan 0.000 0.499 54 E N -1.451 118.781 120.200 0.054 0.000 2.474 54 E HA 0.248 4.599 4.350 0.001 0.000 0.195 54 E C 0.535 177.133 176.600 -0.003 0.000 1.039 54 E CA 0.551 56.980 56.400 0.048 0.000 0.881 54 E CB 0.576 30.333 29.700 0.095 0.000 0.970 54 E HN 0.319 nan 8.360 nan 0.000 0.486 55 V N -1.295 118.574 119.914 -0.074 0.000 3.159 55 V HA 0.482 4.603 4.120 0.001 0.000 0.308 55 V C 0.190 176.150 176.094 -0.225 0.000 1.190 55 V CA -1.617 60.538 62.300 -0.240 0.000 1.037 55 V CB 1.533 33.077 31.823 -0.466 0.000 1.060 55 V HN 0.206 nan 8.190 nan 0.000 0.437 56 I N -0.815 119.559 120.570 -0.326 0.000 3.045 56 I HA 0.284 4.455 4.170 0.001 0.000 0.288 56 I C 1.702 177.737 176.117 -0.135 0.000 1.238 56 I CA -0.040 61.086 61.300 -0.290 0.000 1.396 56 I CB 0.235 37.991 38.000 -0.408 0.000 1.355 56 I HN 0.919 nan 8.210 nan 0.000 0.601 57 R N 2.962 123.373 120.500 -0.149 0.000 2.091 57 R HA -0.121 4.220 4.340 0.001 0.000 0.238 57 R C 2.117 178.449 176.300 0.052 0.000 1.136 57 R CA 1.933 57.956 56.100 -0.129 0.000 0.959 57 R CB -0.834 29.227 30.300 -0.399 0.000 0.856 57 R HN 1.032 nan 8.270 nan 0.000 0.437 58 G N -0.260 108.643 108.800 0.172 0.000 2.442 58 G HA2 -0.270 3.691 3.960 0.001 0.000 0.219 58 G HA3 -0.270 3.691 3.960 0.001 0.000 0.219 58 G C 0.819 175.790 174.900 0.119 0.000 1.141 58 G CA 0.718 45.969 45.100 0.252 0.000 0.763 58 G HN 0.401 nan 8.290 nan 0.000 0.554 59 W N 0.478 121.672 121.300 -0.177 0.000 2.407 59 W HA 0.175 4.836 4.660 0.002 0.000 0.305 59 W C 2.595 179.043 176.519 -0.118 0.000 1.196 59 W CA 0.997 58.181 57.345 -0.269 0.000 1.311 59 W CB -0.409 28.728 29.460 -0.538 0.000 1.135 59 W HN 0.255 nan 8.180 nan 0.000 0.514 60 E N 0.616 120.896 120.200 0.134 0.000 2.070 60 E HA -0.243 4.108 4.350 0.001 0.000 0.197 60 E C 1.801 178.480 176.600 0.133 0.000 1.004 60 E CA 2.223 58.718 56.400 0.158 0.000 0.805 60 E CB -0.213 29.541 29.700 0.089 0.000 0.744 60 E HN 0.336 nan 8.360 nan 0.000 0.451 61 E N -1.275 118.984 120.200 0.099 0.000 2.170 61 E HA 0.013 4.364 4.350 0.001 0.000 0.191 61 E C 2.060 178.694 176.600 0.057 0.000 0.981 61 E CA 0.618 57.072 56.400 0.090 0.000 0.830 61 E CB -0.072 29.706 29.700 0.130 0.000 0.775 61 E HN 0.388 nan 8.360 nan 0.000 0.470 62 G N 1.309 110.117 108.800 0.014 0.000 2.404 62 G HA2 -0.187 3.774 3.960 0.001 0.000 0.214 62 G HA3 -0.187 3.774 3.960 0.001 0.000 0.214 62 G C 1.743 176.601 174.900 -0.070 0.000 1.189 62 G CA 0.458 45.525 45.100 -0.055 0.000 0.789 62 G HN 0.095 nan 8.290 nan 0.000 0.533 63 V N 1.712 121.563 119.914 -0.105 0.000 2.626 63 V HA -0.067 4.054 4.120 0.001 0.000 0.252 63 V C 3.234 179.383 176.094 0.091 0.000 1.067 63 V CA 1.625 63.904 62.300 -0.036 0.000 1.081 63 V CB -0.640 31.222 31.823 0.065 0.000 0.686 63 V HN 0.460 nan 8.190 nan 0.000 0.468 64 A N -0.488 122.400 122.820 0.114 0.000 1.972 64 A HA -0.257 4.064 4.320 0.001 0.000 0.219 64 A C 2.123 179.801 177.584 0.157 0.000 1.169 64 A CA 1.570 53.684 52.037 0.129 0.000 0.635 64 A CB -0.397 18.662 19.000 0.099 0.000 0.810 64 A HN 0.613 nan 8.150 nan 0.000 0.446 65 Q N -0.850 119.019 119.800 0.116 0.000 2.482 65 Q HA 0.163 4.504 4.340 0.001 0.000 0.209 65 Q C 0.006 176.200 176.000 0.323 0.000 0.961 65 Q CA 0.059 55.940 55.803 0.130 0.000 0.945 65 Q CB -0.063 28.704 28.738 0.048 0.000 1.012 65 Q HN 0.669 nan 8.270 nan 0.000 0.515 66 M N 0.467 120.228 119.600 0.268 0.000 2.367 66 M HA 0.218 4.698 4.480 0.001 0.000 0.339 66 M C -0.020 176.254 176.300 -0.043 0.000 1.177 66 M CA -0.516 54.878 55.300 0.157 0.000 1.068 66 M CB 1.706 34.325 32.600 0.032 0.000 1.602 66 M HN -0.088 nan 8.290 nan 0.000 0.457 67 S N 1.083 116.572 115.700 -0.353 0.000 2.608 67 S HA 0.595 5.066 4.470 0.001 0.000 0.291 67 S C -0.199 174.208 174.600 -0.321 0.000 1.146 67 S CA -1.074 56.688 58.200 -0.730 0.000 1.043 67 S CB 1.272 63.832 63.200 -1.066 0.000 1.037 67 S HN 0.476 nan 8.310 nan 0.000 0.520 68 V N 2.475 122.224 119.914 -0.275 0.000 2.644 68 V HA 0.364 4.485 4.120 0.001 0.000 0.305 68 V C 1.738 177.766 176.094 -0.110 0.000 1.053 68 V CA 1.757 63.968 62.300 -0.149 0.000 1.186 68 V CB -0.349 31.400 31.823 -0.123 0.000 0.895 68 V HN 1.570 nan 8.190 nan 0.000 0.490 69 G N 3.076 111.838 108.800 -0.063 0.000 2.217 69 G HA2 -0.263 3.698 3.960 0.001 0.000 0.246 69 G HA3 -0.263 3.698 3.960 0.001 0.000 0.246 69 G C 0.321 175.205 174.900 -0.027 0.000 0.990 69 G CA 0.379 45.457 45.100 -0.036 0.000 0.627 69 G HN 0.780 nan 8.290 nan 0.000 0.522 70 Q N 0.375 120.149 119.800 -0.043 0.000 2.373 70 Q HA 0.540 4.881 4.340 0.001 0.000 0.255 70 Q C 0.276 176.277 176.000 0.002 0.000 0.980 70 Q CA -0.358 55.430 55.803 -0.024 0.000 0.882 70 Q CB 0.411 29.128 28.738 -0.035 0.000 1.249 70 Q HN 0.449 nan 8.270 nan 0.000 0.438 71 R N 1.613 122.120 120.500 0.013 0.000 2.476 71 R HA 0.712 5.053 4.340 0.001 0.000 0.305 71 R C -1.944 174.370 176.300 0.022 0.000 0.965 71 R CA -0.209 55.907 56.100 0.027 0.000 0.867 71 R CB 1.502 31.822 30.300 0.034 0.000 1.176 71 R HN 0.653 nan 8.270 nan 0.000 0.447 72 A N 3.703 126.535 122.820 0.021 0.000 2.587 72 A HA 0.422 4.743 4.320 0.001 0.000 0.293 72 A C -1.631 175.968 177.584 0.025 0.000 1.087 72 A CA -0.873 51.173 52.037 0.016 0.000 0.692 72 A CB 1.791 20.792 19.000 0.001 0.000 1.291 72 A HN 0.650 nan 8.150 nan 0.000 0.407 73 K N 1.500 121.918 120.400 0.031 0.000 2.240 73 K HA 0.562 4.883 4.320 0.001 0.000 0.271 73 K C -1.669 174.959 176.600 0.047 0.000 1.018 73 K CA -0.513 55.806 56.287 0.053 0.000 0.874 73 K CB 0.491 33.020 32.500 0.048 0.000 1.098 73 K HN 0.462 nan 8.250 nan 0.000 0.458 74 L N 3.717 124.987 121.223 0.078 0.000 2.287 74 L HA 0.307 4.647 4.340 0.001 0.000 0.287 74 L C -0.303 176.660 176.870 0.155 0.000 1.022 74 L CA -0.062 54.819 54.840 0.069 0.000 0.814 74 L CB 1.749 43.797 42.059 -0.018 0.000 1.217 74 L HN 0.590 nan 8.230 nan 0.000 0.420 75 T N 5.185 119.801 114.554 0.103 0.000 2.756 75 T HA 0.625 4.976 4.350 0.001 0.000 0.290 75 T C 0.051 174.812 174.700 0.101 0.000 0.985 75 T CA -0.150 62.016 62.100 0.111 0.000 0.955 75 T CB 0.369 69.274 68.868 0.062 0.000 0.930 75 T HN 0.243 nan 8.240 nan 0.000 0.451 76 I N 3.290 123.960 120.570 0.168 0.000 2.362 76 I HA 0.303 4.474 4.170 0.001 0.000 0.289 76 I C 0.878 177.071 176.117 0.127 0.000 0.994 76 I CA -0.873 60.522 61.300 0.158 0.000 1.158 76 I CB 1.640 39.811 38.000 0.286 0.000 1.315 76 I HN 0.610 nan 8.210 nan 0.000 0.451 77 S N 6.900 122.635 115.700 0.057 0.000 2.584 77 S HA 0.243 4.714 4.470 0.001 0.000 0.270 77 S C -1.517 173.160 174.600 0.128 0.000 1.346 77 S CA -0.971 57.268 58.200 0.065 0.000 1.018 77 S CB 0.584 63.785 63.200 0.001 0.000 0.899 77 S HN 0.497 nan 8.310 nan 0.000 0.542 78 P HA -0.167 nan 4.420 nan 0.000 0.219 78 P C 0.905 178.277 177.300 0.120 0.000 1.146 78 P CA 1.417 64.591 63.100 0.123 0.000 0.808 78 P CB -0.212 31.564 31.700 0.127 0.000 0.779 79 D N -1.601 118.895 120.400 0.160 0.000 2.310 79 D HA -0.181 4.460 4.640 0.001 0.000 0.212 79 D C 1.012 177.437 176.300 0.208 0.000 0.965 79 D CA 0.868 54.971 54.000 0.171 0.000 0.879 79 D CB -0.882 40.036 40.800 0.197 0.000 0.921 79 D HN 0.203 nan 8.370 nan 0.000 0.510 80 Y N 0.351 120.643 120.300 -0.013 0.000 2.485 80 Y HA 0.515 5.067 4.550 0.003 0.000 0.260 80 Y C 1.489 177.342 175.900 -0.078 0.000 1.173 80 Y CA -0.423 57.660 58.100 -0.030 0.000 1.252 80 Y CB 0.638 39.101 38.460 0.005 0.000 1.123 80 Y HN 0.169 nan 8.280 nan 0.000 0.524 81 A N -1.574 121.245 122.820 -0.001 0.000 2.446 81 A HA 0.311 4.632 4.320 0.001 0.000 0.199 81 A C 0.026 177.320 177.584 -0.484 0.000 1.677 81 A CA -0.042 51.861 52.037 -0.224 0.000 1.600 81 A CB -0.154 18.864 19.000 0.030 0.000 1.583 81 A HN 0.096 nan 8.150 nan 0.000 0.551 82 Y N 1.049 121.342 120.300 -0.012 0.000 2.507 82 Y HA 0.429 4.980 4.550 0.001 0.000 0.254 82 Y C 1.695 177.563 175.900 -0.053 0.000 1.171 82 Y CA 0.118 58.195 58.100 -0.038 0.000 1.238 82 Y CB 0.028 38.456 38.460 -0.054 0.000 1.148 82 Y HN 0.945 nan 8.280 nan 0.000 0.525 83 G N 1.369 110.196 108.800 0.046 0.000 2.578 83 G HA2 -0.358 3.603 3.960 0.001 0.000 0.275 83 G HA3 -0.358 3.603 3.960 0.001 0.000 0.275 83 G C 1.384 176.200 174.900 -0.140 0.000 1.271 83 G CA 0.426 45.522 45.100 -0.007 0.000 0.941 83 G HN 0.538 nan 8.290 nan 0.000 0.564 84 A N -2.086 120.598 122.820 -0.226 0.000 1.933 84 A HA 0.109 4.430 4.320 0.001 0.000 0.218 84 A C 2.625 179.995 177.584 -0.356 0.000 1.175 84 A CA 3.061 54.757 52.037 -0.568 0.000 0.628 84 A CB -0.973 17.886 19.000 -0.234 0.000 0.814 84 A HN 1.322 nan 8.150 nan 0.000 0.444 85 T N -0.592 113.872 114.554 -0.151 0.000 2.746 85 T HA 0.283 4.634 4.350 0.001 0.000 0.267 85 T C 1.459 176.110 174.700 -0.081 0.000 1.039 85 T CA 1.576 63.624 62.100 -0.087 0.000 1.142 85 T CB -0.819 68.034 68.868 -0.025 0.000 0.866 85 T HN 1.525 nan 8.240 nan 0.000 0.444 86 G N 0.693 109.475 108.800 -0.030 0.000 2.601 86 G HA2 -0.260 3.700 3.960 0.001 0.000 0.252 86 G HA3 -0.260 3.700 3.960 0.001 0.000 0.252 86 G C -0.316 174.547 174.900 -0.062 0.000 1.294 86 G CA 0.256 45.334 45.100 -0.037 0.000 0.912 86 G HN 0.762 nan 8.290 nan 0.000 0.574 87 H N 0.886 119.771 119.070 -0.308 0.000 2.808 87 H HA 0.548 5.105 4.556 0.001 0.000 0.268 87 H C -2.542 172.650 175.328 -0.226 0.000 1.306 87 H CA -1.194 54.666 56.048 -0.314 0.000 1.565 87 H CB 1.222 30.640 29.762 -0.573 0.000 1.632 87 H HN 0.405 nan 8.280 nan 0.000 0.525 88 P HA 0.040 nan 4.420 nan 0.000 0.255 88 P C 0.871 178.069 177.300 -0.171 0.000 1.161 88 P CA 2.072 65.050 63.100 -0.205 0.000 0.768 88 P CB 0.542 32.127 31.700 -0.192 0.000 0.746 89 G N 3.006 111.752 108.800 -0.090 0.000 2.352 89 G HA2 -0.240 3.721 3.960 0.001 0.000 0.204 89 G HA3 -0.240 3.721 3.960 0.001 0.000 0.204 89 G C 0.495 175.387 174.900 -0.013 0.000 1.004 89 G CA 0.298 45.374 45.100 -0.040 0.000 0.648 89 G HN 0.564 nan 8.290 nan 0.000 0.491 90 I N -0.616 119.934 120.570 -0.032 0.000 4.547 90 I HA 0.529 4.700 4.170 0.001 0.000 0.303 90 I C -0.499 175.522 176.117 -0.161 0.000 1.188 90 I CA 0.045 61.316 61.300 -0.048 0.000 1.320 90 I CB 0.852 38.832 38.000 -0.033 0.000 1.495 90 I HN 0.039 nan 8.210 nan 0.000 0.462 91 I N 4.092 124.512 120.570 -0.250 0.000 2.466 91 I HA 0.388 4.559 4.170 0.001 0.000 0.289 91 I C -2.475 173.524 176.117 -0.196 0.000 1.026 91 I CA -2.000 59.099 61.300 -0.335 0.000 1.078 91 I CB 2.061 39.697 38.000 -0.606 0.000 1.249 91 I HN -0.051 nan 8.210 nan 0.000 0.429 92 P HA 0.320 nan 4.420 nan 0.000 0.276 92 P C -2.723 174.540 177.300 -0.062 0.000 1.261 92 P CA -1.829 61.229 63.100 -0.070 0.000 0.800 92 P CB -0.147 31.537 31.700 -0.028 0.000 1.066 93 P HA -0.017 nan 4.420 nan 0.000 0.267 93 P C -0.009 177.267 177.300 -0.039 0.000 1.200 93 P CA 0.714 63.734 63.100 -0.132 0.000 0.772 93 P CB -0.423 31.240 31.700 -0.062 0.000 0.855 94 H N -1.450 117.639 119.070 0.031 0.000 2.741 94 H HA -0.203 4.354 4.556 0.001 0.000 0.305 94 H C 0.107 175.458 175.328 0.038 0.000 1.169 94 H CA 0.640 56.710 56.048 0.037 0.000 1.144 94 H CB -1.845 27.933 29.762 0.026 0.000 1.397 94 H HN 0.509 nan 8.280 nan 0.000 0.409 95 A N 1.191 124.067 122.820 0.093 0.000 2.320 95 A HA 0.413 4.734 4.320 0.001 0.000 0.287 95 A C 0.720 178.359 177.584 0.092 0.000 1.181 95 A CA -0.163 51.919 52.037 0.074 0.000 0.831 95 A CB 0.609 19.615 19.000 0.010 0.000 1.102 95 A HN 0.247 nan 8.150 nan 0.000 0.513 96 T N 3.897 118.505 114.554 0.090 0.000 2.749 96 T HA 0.466 4.816 4.350 0.001 0.000 0.295 96 T C -0.028 174.741 174.700 0.115 0.000 0.936 96 T CA 0.209 62.370 62.100 0.100 0.000 1.060 96 T CB -0.158 68.758 68.868 0.079 0.000 0.904 96 T HN 0.433 nan 8.240 nan 0.000 0.500 97 L N 3.521 124.842 121.223 0.163 0.000 2.325 97 L HA 0.704 5.045 4.340 0.001 0.000 0.278 97 L C -0.470 176.526 176.870 0.210 0.000 1.023 97 L CA -1.185 53.773 54.840 0.198 0.000 0.811 97 L CB 1.663 43.885 42.059 0.271 0.000 1.249 97 L HN 0.272 nan 8.230 nan 0.000 0.431 98 V N 2.672 122.652 119.914 0.111 0.000 2.407 98 V HA 0.417 4.538 4.120 0.001 0.000 0.291 98 V C -0.728 175.371 176.094 0.009 0.000 1.018 98 V CA -0.346 62.017 62.300 0.105 0.000 0.842 98 V CB 1.371 33.228 31.823 0.057 0.000 0.996 98 V HN 0.387 nan 8.190 nan 0.000 0.426 99 F N 2.505 122.555 119.950 0.166 0.000 2.444 99 F HA 0.456 4.984 4.527 0.001 0.000 0.342 99 F C 0.307 176.167 175.800 0.100 0.000 1.121 99 F CA -0.642 57.467 58.000 0.180 0.000 0.997 99 F CB 1.582 40.751 39.000 0.282 0.000 1.130 99 F HN 0.416 nan 8.300 nan 0.000 0.454 100 D N 3.864 124.432 120.400 0.279 0.000 2.347 100 D HA 0.371 5.012 4.640 0.001 0.000 0.235 100 D C -1.039 175.410 176.300 0.249 0.000 1.149 100 D CA 0.051 54.160 54.000 0.181 0.000 0.850 100 D CB 1.114 41.980 40.800 0.110 0.000 1.061 100 D HN 0.199 nan 8.370 nan 0.000 0.487 101 V N 3.927 123.937 119.914 0.160 0.000 2.628 101 V HA 0.415 4.536 4.120 0.001 0.000 0.306 101 V C 0.005 176.162 176.094 0.105 0.000 1.045 101 V CA -0.880 61.505 62.300 0.142 0.000 0.905 101 V CB 1.932 33.684 31.823 -0.118 0.000 0.997 101 V HN 0.516 nan 8.190 nan 0.000 0.436 102 E N 3.127 123.423 120.200 0.160 0.000 2.216 102 E HA 0.407 4.757 4.350 0.001 0.000 0.260 102 E C -1.611 175.058 176.600 0.116 0.000 0.880 102 E CA -0.902 55.569 56.400 0.118 0.000 0.765 102 E CB 1.872 31.653 29.700 0.136 0.000 1.174 102 E HN 0.559 nan 8.360 nan 0.000 0.417 103 L N 6.898 128.155 121.223 0.057 0.000 2.363 103 L HA 0.195 4.536 4.340 0.001 0.000 0.286 103 L C 0.287 177.168 176.870 0.018 0.000 1.106 103 L CA 0.399 55.261 54.840 0.037 0.000 0.859 103 L CB 0.154 42.209 42.059 -0.007 0.000 1.223 103 L HN 0.810 nan 8.230 nan 0.000 0.446 104 L N 4.349 125.590 121.223 0.029 0.000 2.023 104 L HA 0.046 4.387 4.340 0.001 0.000 0.205 104 L C 0.875 177.736 176.870 -0.016 0.000 1.073 104 L CA 0.906 55.752 54.840 0.010 0.000 0.745 104 L CB -0.524 41.538 42.059 0.004 0.000 0.900 104 L HN 0.671 nan 8.230 nan 0.000 0.435 105 K N -0.832 119.551 120.400 -0.028 0.000 2.672 105 K HA 0.476 4.797 4.320 0.001 0.000 0.295 105 K C -1.609 174.955 176.600 -0.059 0.000 1.042 105 K CA -0.827 55.434 56.287 -0.044 0.000 0.869 105 K CB 1.501 33.978 32.500 -0.038 0.000 1.541 105 K HN -0.129 nan 8.250 nan 0.000 0.396 106 L N 1.273 122.456 121.223 -0.065 0.000 2.341 106 L HA 0.501 4.842 4.340 0.001 0.000 0.278 106 L C -0.260 176.567 176.870 -0.070 0.000 1.005 106 L CA -0.706 54.086 54.840 -0.080 0.000 0.818 106 L CB 1.875 43.888 42.059 -0.076 0.000 1.259 106 L HN 0.684 nan 8.230 nan 0.000 0.418 107 E N 0.000 120.151 120.200 -0.082 0.000 2.725 107 E HA 0.000 4.351 4.350 0.001 0.000 0.291 107 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 107 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440