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 2iyi_1_B DATA FIRST_RESID 15 DATA SEQUENCE DLVSCSYRSL AAPDLTLRDL LDIVETSQAH NARAQLTGAL FYSQGVFFQW DATA SEQUENCE LEGRPAAVAE VMTHIQRDRR HSNVEILAEE PIAKRRFAGW HMQLSCSEAD DATA SEQUENCE MRSLGL 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.316 176.300 0.026 0.000 2.045 15 D CA 0.000 54.012 54.000 0.021 0.000 0.868 15 D CB 0.000 40.810 40.800 0.017 0.000 0.688 16 L N 1.126 122.366 121.223 0.030 0.000 2.565 16 L HA 0.849 5.187 4.340 -0.003 0.000 0.261 16 L C -1.654 175.237 176.870 0.035 0.000 0.932 16 L CA -0.639 54.224 54.840 0.039 0.000 0.878 16 L CB 2.109 44.200 42.059 0.054 0.000 1.333 16 L HN 0.552 nan 8.230 nan 0.000 0.409 17 V N 2.700 122.627 119.914 0.021 0.000 3.130 17 V HA 0.907 5.026 4.120 -0.003 0.000 0.310 17 V C -0.744 175.309 176.094 -0.068 0.000 1.158 17 V CA 0.199 62.490 62.300 -0.014 0.000 1.029 17 V CB 2.878 34.687 31.823 -0.024 0.000 1.057 17 V HN 1.001 nan 8.190 nan 0.000 0.436 18 S N 1.761 117.356 115.700 -0.176 0.000 2.568 18 S HA 0.724 5.192 4.470 -0.003 0.000 0.293 18 S C -1.043 173.301 174.600 -0.427 0.000 1.089 18 S CA -0.651 57.277 58.200 -0.453 0.000 0.945 18 S CB 1.606 64.246 63.200 -0.933 0.000 1.077 18 S HN 1.082 nan 8.310 nan 0.000 0.485 19 C N 2.211 121.230 119.300 -0.469 0.000 2.481 19 C HA 0.834 5.292 4.460 -0.003 0.000 0.324 19 C C -0.735 174.144 174.990 -0.186 0.000 1.170 19 C CA -0.081 58.798 59.018 -0.233 0.000 1.361 19 C CB 0.657 28.347 27.740 -0.082 0.000 1.977 19 C HN 0.940 nan 8.230 nan 0.000 0.459 20 S N 4.650 120.316 115.700 -0.055 0.000 2.605 20 S HA 0.714 5.182 4.470 -0.003 0.000 0.308 20 S C -1.181 173.540 174.600 0.201 0.000 1.113 20 S CA -0.414 57.824 58.200 0.064 0.000 1.049 20 S CB 0.976 64.227 63.200 0.086 0.000 1.001 20 S HN 0.816 nan 8.310 nan 0.000 0.480 21 Y N 0.666 121.052 120.300 0.142 0.000 2.605 21 Y HA 0.789 5.337 4.550 -0.003 0.000 0.343 21 Y C -0.654 175.402 175.900 0.259 0.000 1.036 21 Y CA -1.372 56.819 58.100 0.152 0.000 1.065 21 Y CB 1.188 39.698 38.460 0.084 0.000 1.288 21 Y HN 0.523 nan 8.280 nan 0.000 0.481 22 R N 2.150 122.837 120.500 0.311 0.000 2.599 22 R HA 0.723 5.062 4.340 -0.003 0.000 0.295 22 R C -1.603 174.822 176.300 0.209 0.000 0.963 22 R CA -0.331 55.868 56.100 0.165 0.000 0.883 22 R CB 1.951 32.346 30.300 0.157 0.000 1.171 22 R HN 1.107 nan 8.270 nan 0.000 0.450 23 S N 3.976 119.786 115.700 0.184 0.000 2.595 23 S HA 0.549 5.017 4.470 -0.003 0.000 0.281 23 S C -0.658 174.048 174.600 0.177 0.000 1.117 23 S CA -0.980 57.335 58.200 0.192 0.000 0.873 23 S CB 1.668 65.012 63.200 0.241 0.000 1.108 23 S HN 0.489 nan 8.310 nan 0.000 0.477 24 L N 2.074 123.376 121.223 0.130 0.000 2.265 24 L HA 0.673 5.012 4.340 -0.003 0.000 0.289 24 L C 0.698 177.703 176.870 0.224 0.000 1.033 24 L CA -0.917 53.987 54.840 0.107 0.000 0.814 24 L CB 1.036 43.118 42.059 0.037 0.000 1.203 24 L HN 0.964 nan 8.230 nan 0.000 0.423 25 A N 2.978 125.941 122.820 0.239 0.000 2.498 25 A HA 0.502 4.820 4.320 -0.003 0.000 0.239 25 A C 0.842 178.546 177.584 0.200 0.000 1.068 25 A CA -0.001 52.237 52.037 0.335 0.000 0.766 25 A CB 0.306 19.387 19.000 0.137 0.000 1.003 25 A HN 0.872 nan 8.150 nan 0.000 0.497 26 A N 3.689 126.629 122.820 0.201 0.000 2.603 26 A HA 0.319 4.637 4.320 -0.003 0.000 0.235 26 A C -1.065 176.561 177.584 0.070 0.000 1.035 26 A CA -0.012 52.092 52.037 0.112 0.000 0.755 26 A CB -0.482 18.572 19.000 0.090 0.000 0.954 26 A HN 0.661 nan 8.150 nan 0.000 0.511 27 P HA -0.125 nan 4.420 nan 0.000 0.218 27 P C 0.522 177.834 177.300 0.021 0.000 1.149 27 P CA 1.609 64.726 63.100 0.029 0.000 0.817 27 P CB 0.006 31.718 31.700 0.020 0.000 0.785 28 D N -1.198 119.214 120.400 0.020 0.000 2.319 28 D HA -0.008 4.630 4.640 -0.003 0.000 0.230 28 D C 0.455 176.757 176.300 0.003 0.000 1.094 28 D CA -0.358 53.648 54.000 0.009 0.000 0.856 28 D CB -1.045 39.760 40.800 0.008 0.000 0.915 28 D HN 0.060 nan 8.370 nan 0.000 0.517 29 L N 2.057 123.284 121.223 0.007 0.000 2.559 29 L HA 0.156 4.494 4.340 -0.003 0.000 0.274 29 L C 0.612 177.453 176.870 -0.049 0.000 1.205 29 L CA 0.421 55.252 54.840 -0.016 0.000 0.907 29 L CB 0.368 42.416 42.059 -0.019 0.000 1.153 29 L HN 0.212 nan 8.230 nan 0.000 0.490 30 T N 1.811 116.334 114.554 -0.051 0.000 2.897 30 T HA 0.260 4.609 4.350 -0.003 0.000 0.278 30 T C 0.917 175.563 174.700 -0.090 0.000 0.981 30 T CA -0.546 61.519 62.100 -0.058 0.000 0.973 30 T CB 0.915 69.761 68.868 -0.036 0.000 1.092 30 T HN 0.566 nan 8.240 nan 0.000 0.543 31 L N 0.427 121.604 121.223 -0.076 0.000 2.083 31 L HA 0.125 4.463 4.340 -0.003 0.000 0.209 31 L C 2.661 179.495 176.870 -0.062 0.000 1.083 31 L CA 1.654 56.445 54.840 -0.081 0.000 0.752 31 L CB -1.216 40.812 42.059 -0.051 0.000 0.899 31 L HN 0.737 nan 8.230 nan 0.000 0.433 32 R N 0.499 120.974 120.500 -0.043 0.000 2.091 32 R HA -0.169 4.169 4.340 -0.003 0.000 0.238 32 R C 1.908 178.186 176.300 -0.037 0.000 1.136 32 R CA 1.926 58.007 56.100 -0.032 0.000 0.959 32 R CB -1.137 29.150 30.300 -0.023 0.000 0.856 32 R HN 0.467 nan 8.270 nan 0.000 0.437 33 D N 0.444 120.817 120.400 -0.044 0.000 2.106 33 D HA -0.213 4.426 4.640 -0.003 0.000 0.191 33 D C 1.998 178.268 176.300 -0.049 0.000 0.997 33 D CA 1.257 55.230 54.000 -0.044 0.000 0.834 33 D CB -0.380 40.396 40.800 -0.039 0.000 0.956 33 D HN 0.207 nan 8.370 nan 0.000 0.448 34 L N 0.665 121.845 121.223 -0.072 0.000 1.990 34 L HA -0.204 4.135 4.340 -0.003 0.000 0.213 34 L C 2.590 179.439 176.870 -0.034 0.000 1.072 34 L CA 1.140 55.940 54.840 -0.066 0.000 0.755 34 L CB -0.373 41.598 42.059 -0.147 0.000 0.889 34 L HN 0.092 nan 8.230 nan 0.000 0.432 35 L N -0.531 120.672 121.223 -0.033 0.000 2.079 35 L HA -0.289 4.050 4.340 -0.003 0.000 0.210 35 L C 2.263 179.128 176.870 -0.009 0.000 1.081 35 L CA 1.361 56.193 54.840 -0.013 0.000 0.752 35 L CB -0.693 41.360 42.059 -0.011 0.000 0.896 35 L HN 0.370 nan 8.230 nan 0.000 0.433 36 D N 0.206 120.594 120.400 -0.019 0.000 2.097 36 D HA -0.137 4.502 4.640 -0.003 0.000 0.197 36 D C 2.282 178.567 176.300 -0.025 0.000 0.984 36 D CA 1.143 55.131 54.000 -0.019 0.000 0.826 36 D CB -0.137 40.648 40.800 -0.026 0.000 0.973 36 D HN 0.277 nan 8.370 nan 0.000 0.460 37 I N 0.828 121.370 120.570 -0.046 0.000 2.113 37 I HA -0.288 3.880 4.170 -0.003 0.000 0.242 37 I C 2.468 178.565 176.117 -0.032 0.000 1.064 37 I CA 0.917 62.174 61.300 -0.071 0.000 1.320 37 I CB -0.360 37.564 38.000 -0.127 0.000 1.028 37 I HN -0.098 nan 8.210 nan 0.000 0.406 38 V N 0.343 120.253 119.914 -0.007 0.000 2.407 38 V HA -0.286 3.833 4.120 -0.003 0.000 0.248 38 V C 2.447 178.565 176.094 0.040 0.000 1.055 38 V CA 2.077 64.392 62.300 0.026 0.000 1.049 38 V CB -0.659 31.186 31.823 0.037 0.000 0.662 38 V HN 0.491 nan 8.190 nan 0.000 0.455 39 E N -0.210 120.007 120.200 0.028 0.000 2.122 39 E HA -0.142 4.207 4.350 -0.003 0.000 0.190 39 E C 2.236 178.857 176.600 0.035 0.000 0.977 39 E CA 1.373 57.794 56.400 0.035 0.000 0.820 39 E CB 0.060 29.775 29.700 0.025 0.000 0.770 39 E HN 0.636 nan 8.360 nan 0.000 0.462 40 T N 0.427 114.996 114.554 0.024 0.000 2.674 40 T HA -0.129 4.219 4.350 -0.003 0.000 0.265 40 T C 2.068 176.801 174.700 0.055 0.000 1.039 40 T CA 1.553 63.670 62.100 0.029 0.000 1.150 40 T CB -0.307 68.564 68.868 0.004 0.000 0.864 40 T HN 0.096 nan 8.240 nan 0.000 0.427 41 S N 1.468 117.195 115.700 0.046 0.000 2.365 41 S HA -0.194 4.274 4.470 -0.003 0.000 0.225 41 S C 2.177 176.843 174.600 0.109 0.000 1.039 41 S CA 0.982 59.228 58.200 0.078 0.000 1.033 41 S CB -0.468 62.768 63.200 0.060 0.000 0.887 41 S HN 0.348 nan 8.310 nan 0.000 0.447 42 Q N 0.965 120.824 119.800 0.099 0.000 2.045 42 Q HA -0.145 4.193 4.340 -0.003 0.000 0.206 42 Q C 2.567 178.598 176.000 0.052 0.000 0.991 42 Q CA 1.917 57.785 55.803 0.109 0.000 0.851 42 Q CB -0.774 28.025 28.738 0.103 0.000 0.911 42 Q HN 0.590 nan 8.270 nan 0.000 0.418 43 A N 0.425 123.271 122.820 0.043 0.000 1.845 43 A HA -0.220 4.099 4.320 -0.003 0.000 0.215 43 A C 2.088 179.671 177.584 -0.002 0.000 1.195 43 A CA 1.760 53.803 52.037 0.011 0.000 0.616 43 A CB -1.046 17.971 19.000 0.027 0.000 0.832 43 A HN 0.532 nan 8.150 nan 0.000 0.443 44 H N 0.420 119.468 119.070 -0.036 0.000 2.270 44 H HA -0.127 4.427 4.556 -0.003 0.000 0.299 44 H C 1.846 177.142 175.328 -0.053 0.000 1.077 44 H CA 2.055 58.075 56.048 -0.047 0.000 1.294 44 H CB -0.237 29.498 29.762 -0.045 0.000 1.371 44 H HN 0.398 nan 8.280 nan 0.000 0.491 45 N N 0.963 119.719 118.700 0.093 0.000 2.192 45 N HA -0.141 4.598 4.740 -0.003 0.000 0.188 45 N C 2.027 177.452 175.510 -0.141 0.000 1.013 45 N CA 1.281 54.368 53.050 0.062 0.000 0.863 45 N CB -0.653 37.953 38.487 0.199 0.000 0.990 45 N HN 0.451 nan 8.380 nan 0.000 0.430 46 A N 1.301 123.913 122.820 -0.346 0.000 1.845 46 A HA -0.103 4.215 4.320 -0.003 0.000 0.215 46 A C 2.291 179.609 177.584 -0.444 0.000 1.195 46 A CA 1.399 52.959 52.037 -0.795 0.000 0.616 46 A CB -0.450 18.241 19.000 -0.515 0.000 0.832 46 A HN 0.212 nan 8.150 nan 0.000 0.443 47 R N -0.813 119.514 120.500 -0.289 0.000 2.073 47 R HA 0.037 4.375 4.340 -0.003 0.000 0.229 47 R C 2.120 178.290 176.300 -0.217 0.000 1.120 47 R CA 1.021 56.992 56.100 -0.216 0.000 0.967 47 R CB -0.349 29.839 30.300 -0.188 0.000 0.862 47 R HN 0.472 nan 8.270 nan 0.000 0.436 48 A N 0.772 123.400 122.820 -0.320 0.000 2.252 48 A HA -0.046 4.272 4.320 -0.003 0.000 0.207 48 A C 0.199 177.721 177.584 -0.103 0.000 1.194 48 A CA 0.182 52.051 52.037 -0.281 0.000 0.809 48 A CB 0.088 18.754 19.000 -0.557 0.000 0.814 48 A HN 0.284 nan 8.150 nan 0.000 0.482 49 Q N -1.671 118.098 119.800 -0.052 0.000 2.475 49 Q HA -0.186 4.153 4.340 -0.003 0.000 0.280 49 Q C -0.728 175.351 176.000 0.131 0.000 1.234 49 Q CA 0.892 56.738 55.803 0.072 0.000 0.873 49 Q CB -2.033 26.735 28.738 0.049 0.000 1.256 49 Q HN 0.689 nan 8.270 nan 0.000 0.475 50 L N 0.167 121.488 121.223 0.163 0.000 2.334 50 L HA 0.612 4.951 4.340 -0.003 0.000 0.275 50 L C 0.930 177.976 176.870 0.293 0.000 1.036 50 L CA -0.286 54.671 54.840 0.195 0.000 0.807 50 L CB 1.788 43.948 42.059 0.168 0.000 1.231 50 L HN 0.163 nan 8.230 nan 0.000 0.438 51 T N -1.197 113.510 114.554 0.255 0.000 2.887 51 T HA 0.967 5.316 4.350 -0.003 0.000 0.292 51 T C -0.188 174.690 174.700 0.296 0.000 1.087 51 T CA -0.316 61.951 62.100 0.278 0.000 1.009 51 T CB 2.342 71.367 68.868 0.261 0.000 1.203 51 T HN 0.991 nan 8.240 nan 0.000 0.518 52 G N -0.533 108.416 108.800 0.248 0.000 2.352 52 G HA2 0.606 4.564 3.960 -0.003 0.000 0.283 52 G HA3 0.606 4.564 3.960 -0.003 0.000 0.283 52 G C -1.688 172.988 174.900 -0.373 0.000 1.308 52 G CA -0.195 44.887 45.100 -0.030 0.000 0.892 52 G HN 1.518 nan 8.290 nan 0.000 0.504 53 A N -0.760 121.741 122.820 -0.532 0.000 2.475 53 A HA 0.837 5.155 4.320 -0.003 0.000 0.301 53 A C -1.177 176.337 177.584 -0.117 0.000 1.059 53 A CA -0.525 51.261 52.037 -0.418 0.000 0.710 53 A CB 1.874 20.465 19.000 -0.683 0.000 1.288 53 A HN 1.438 nan 8.150 nan 0.000 0.408 54 L N 2.475 123.694 121.223 -0.007 0.000 2.343 54 L HA 0.593 4.931 4.340 -0.003 0.000 0.278 54 L C -1.691 175.326 176.870 0.245 0.000 0.996 54 L CA -0.522 54.394 54.840 0.127 0.000 0.831 54 L CB 1.196 43.323 42.059 0.112 0.000 1.232 54 L HN 0.838 nan 8.230 nan 0.000 0.413 55 F N 5.852 125.900 119.950 0.163 0.000 2.411 55 F HA 0.390 4.916 4.527 -0.002 0.000 0.352 55 F C -1.290 174.643 175.800 0.223 0.000 1.123 55 F CA -0.566 57.535 58.000 0.168 0.000 1.044 55 F CB 1.058 40.163 39.000 0.175 0.000 1.135 55 F HN 0.456 nan 8.300 nan 0.000 0.461 56 Y N 5.363 125.340 120.300 -0.539 0.000 2.393 56 Y HA 0.610 5.159 4.550 -0.003 0.000 0.341 56 Y C -1.124 174.202 175.900 -0.958 0.000 0.988 56 Y CA -0.604 57.052 58.100 -0.741 0.000 1.078 56 Y CB 1.699 39.864 38.460 -0.491 0.000 1.203 56 Y HN 0.594 nan 8.280 nan 0.000 0.453 57 S N 5.336 119.929 115.700 -1.845 0.000 2.584 57 S HA 0.248 4.716 4.470 -0.003 0.000 0.280 57 S C -1.434 172.446 174.600 -1.199 0.000 1.162 57 S CA -0.570 56.819 58.200 -1.353 0.000 0.951 57 S CB 0.897 63.635 63.200 -0.769 0.000 1.108 57 S HN 0.899 nan 8.310 nan 0.000 0.464 58 Q N 2.446 121.706 119.800 -0.899 0.000 2.453 58 Q HA -0.219 4.119 4.340 -0.003 0.000 0.294 58 Q C 0.877 176.633 176.000 -0.407 0.000 1.295 58 Q CA 1.162 56.697 55.803 -0.447 0.000 0.853 58 Q CB -1.956 26.620 28.738 -0.271 0.000 1.193 58 Q HN 1.922 nan 8.270 nan 0.000 0.461 59 G N -1.946 106.567 108.800 -0.478 0.000 2.136 59 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.242 59 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.242 59 G C 0.041 174.759 174.900 -0.302 0.000 0.989 59 G CA 0.140 45.128 45.100 -0.187 0.000 0.682 59 G HN 0.398 nan 8.290 nan 0.000 0.522 60 V N 0.343 119.900 119.914 -0.596 0.000 2.487 60 V HA 0.701 4.819 4.120 -0.003 0.000 0.298 60 V C -0.181 175.555 176.094 -0.597 0.000 1.028 60 V CA -0.927 61.081 62.300 -0.485 0.000 0.860 60 V CB 1.587 33.133 31.823 -0.463 0.000 0.991 60 V HN 0.219 nan 8.190 nan 0.000 0.427 61 F N 4.164 124.018 119.950 -0.160 0.000 2.420 61 F HA 0.661 5.186 4.527 -0.003 0.000 0.342 61 F C -0.206 175.446 175.800 -0.247 0.000 1.113 61 F CA -0.351 57.598 58.000 -0.085 0.000 1.059 61 F CB 1.327 40.406 39.000 0.131 0.000 1.128 61 F HN 0.308 nan 8.300 nan 0.000 0.475 62 F N 1.832 121.948 119.950 0.276 0.000 2.480 62 F HA 0.516 5.042 4.527 -0.002 0.000 0.329 62 F C -0.143 175.637 175.800 -0.033 0.000 1.091 62 F CA -0.846 57.215 58.000 0.102 0.000 0.972 62 F CB 1.900 41.024 39.000 0.205 0.000 1.150 62 F HN 0.345 nan 8.300 nan 0.000 0.467 63 Q N 3.154 122.861 119.800 -0.154 0.000 2.345 63 Q HA 0.259 4.597 4.340 -0.003 0.000 0.275 63 Q C -2.100 173.907 176.000 0.012 0.000 1.063 63 Q CA -0.783 54.936 55.803 -0.140 0.000 0.819 63 Q CB 2.216 30.797 28.738 -0.262 0.000 1.356 63 Q HN 0.798 nan 8.270 nan 0.000 0.418 64 W N 7.320 128.551 121.300 -0.117 0.000 2.361 64 W HA 0.497 5.156 4.660 -0.002 0.000 0.314 64 W C -2.234 174.263 176.519 -0.037 0.000 1.041 64 W CA -0.654 56.654 57.345 -0.061 0.000 1.241 64 W CB 0.719 30.121 29.460 -0.097 0.000 1.279 64 W HN 0.616 nan 8.180 nan 0.000 0.436 65 L N 6.350 127.479 121.223 -0.157 0.000 2.317 65 L HA 0.421 4.759 4.340 -0.003 0.000 0.281 65 L C 0.125 176.866 176.870 -0.216 0.000 1.024 65 L CA -0.463 54.340 54.840 -0.063 0.000 0.810 65 L CB 2.085 44.157 42.059 0.021 0.000 1.240 65 L HN 0.482 nan 8.230 nan 0.000 0.427 66 E N 2.471 122.687 120.200 0.027 0.000 2.340 66 E HA 0.839 5.188 4.350 -0.003 0.000 0.273 66 E C -0.658 176.007 176.600 0.108 0.000 0.891 66 E CA -0.786 55.652 56.400 0.063 0.000 0.757 66 E CB 3.004 32.877 29.700 0.289 0.000 1.231 66 E HN 0.665 nan 8.360 nan 0.000 0.439 67 G N 1.364 110.208 108.800 0.073 0.000 2.367 67 G HA2 0.121 4.079 3.960 -0.003 0.000 0.272 67 G HA3 0.121 4.079 3.960 -0.003 0.000 0.272 67 G C -1.266 173.662 174.900 0.047 0.000 1.271 67 G CA -1.144 44.002 45.100 0.076 0.000 0.893 67 G HN 0.416 nan 8.290 nan 0.000 0.485 68 R N 1.088 121.613 120.500 0.042 0.000 2.491 68 R HA 0.265 4.603 4.340 -0.003 0.000 0.283 68 R C -1.579 174.732 176.300 0.019 0.000 1.072 68 R CA -1.114 55.002 56.100 0.028 0.000 1.048 68 R CB 1.308 31.623 30.300 0.025 0.000 0.983 68 R HN 0.190 nan 8.270 nan 0.000 0.450 69 P HA -0.274 nan 4.420 nan 0.000 0.216 69 P C 1.056 178.360 177.300 0.007 0.000 1.154 69 P CA 1.754 64.857 63.100 0.004 0.000 0.865 69 P CB 0.087 31.789 31.700 0.003 0.000 0.789 70 A N 0.064 122.890 122.820 0.010 0.000 1.892 70 A HA -0.185 4.134 4.320 -0.003 0.000 0.218 70 A C 2.409 180.002 177.584 0.016 0.000 1.188 70 A CA 2.686 54.730 52.037 0.011 0.000 0.631 70 A CB -1.585 17.421 19.000 0.010 0.000 0.822 70 A HN 0.248 nan 8.150 nan 0.000 0.447 71 A N -0.925 121.909 122.820 0.023 0.000 1.897 71 A HA 0.124 4.442 4.320 -0.003 0.000 0.215 71 A C 2.231 179.845 177.584 0.049 0.000 1.181 71 A CA 1.515 53.576 52.037 0.040 0.000 0.620 71 A CB -0.851 18.172 19.000 0.039 0.000 0.821 71 A HN 0.377 nan 8.150 nan 0.000 0.443 72 V N 0.166 120.100 119.914 0.032 0.000 2.255 72 V HA -0.280 3.838 4.120 -0.003 0.000 0.247 72 V C 3.087 179.183 176.094 0.003 0.000 1.051 72 V CA 2.043 64.354 62.300 0.018 0.000 1.018 72 V CB -1.398 30.423 31.823 -0.003 0.000 0.641 72 V HN 0.600 nan 8.190 nan 0.000 0.445 73 A N -0.575 122.245 122.820 0.000 0.000 1.892 73 A HA -0.266 4.052 4.320 -0.003 0.000 0.218 73 A C 2.166 179.748 177.584 -0.003 0.000 1.188 73 A CA 1.967 54.002 52.037 -0.003 0.000 0.631 73 A CB -0.545 18.455 19.000 -0.000 0.000 0.822 73 A HN 0.581 nan 8.150 nan 0.000 0.447 74 E N -0.285 119.913 120.200 -0.003 0.000 2.045 74 E HA -0.236 4.112 4.350 -0.003 0.000 0.212 74 E C 2.245 178.783 176.600 -0.103 0.000 1.039 74 E CA 2.354 58.733 56.400 -0.034 0.000 0.860 74 E CB -0.846 28.844 29.700 -0.017 0.000 0.776 74 E HN 0.612 nan 8.360 nan 0.000 0.467 75 V N -0.548 119.299 119.914 -0.112 0.000 2.515 75 V HA -0.191 3.927 4.120 -0.003 0.000 0.250 75 V C 2.386 178.443 176.094 -0.062 0.000 1.058 75 V CA 1.306 63.499 62.300 -0.178 0.000 1.064 75 V CB -0.541 31.200 31.823 -0.137 0.000 0.675 75 V HN 0.124 nan 8.190 nan 0.000 0.461 76 M N 1.985 121.562 119.600 -0.038 0.000 2.229 76 M HA -0.092 4.387 4.480 -0.003 0.000 0.264 76 M C 2.445 178.718 176.300 -0.044 0.000 1.063 76 M CA 2.314 57.581 55.300 -0.056 0.000 1.114 76 M CB -1.450 31.118 32.600 -0.052 0.000 1.387 76 M HN 0.798 nan 8.290 nan 0.000 0.420 77 T N -2.853 111.706 114.554 0.008 0.000 2.821 77 T HA -0.142 4.206 4.350 -0.003 0.000 0.267 77 T C 1.855 176.586 174.700 0.052 0.000 1.046 77 T CA 1.190 63.307 62.100 0.030 0.000 1.139 77 T CB -0.675 68.233 68.868 0.067 0.000 0.871 77 T HN 0.457 nan 8.240 nan 0.000 0.454 78 H N 0.636 119.651 119.070 -0.091 0.000 2.326 78 H HA 0.111 4.665 4.556 -0.003 0.000 0.301 78 H C 2.409 177.679 175.328 -0.097 0.000 1.081 78 H CA 1.528 57.516 56.048 -0.099 0.000 1.334 78 H CB -0.115 29.564 29.762 -0.138 0.000 1.385 78 H HN 0.310 nan 8.280 nan 0.000 0.504 79 I N 1.190 121.773 120.570 0.023 0.000 2.194 79 I HA -0.323 3.845 4.170 -0.003 0.000 0.246 79 I C 2.477 178.596 176.117 0.004 0.000 1.093 79 I CA 1.390 62.670 61.300 -0.033 0.000 1.355 79 I CB -0.175 37.767 38.000 -0.096 0.000 1.046 79 I HN 0.333 nan 8.210 nan 0.000 0.413 80 Q N -0.076 119.682 119.800 -0.069 0.000 2.119 80 Q HA -0.160 4.179 4.340 -0.003 0.000 0.201 80 Q C 2.309 178.282 176.000 -0.044 0.000 0.972 80 Q CA 1.078 56.825 55.803 -0.093 0.000 0.847 80 Q CB -0.115 28.549 28.738 -0.123 0.000 0.903 80 Q HN 0.446 nan 8.270 nan 0.000 0.433 81 R N 0.983 121.455 120.500 -0.048 0.000 2.193 81 R HA -0.061 4.277 4.340 -0.003 0.000 0.229 81 R C 0.447 176.732 176.300 -0.024 0.000 1.110 81 R CA 0.342 56.410 56.100 -0.054 0.000 0.988 81 R CB -0.137 30.100 30.300 -0.104 0.000 0.871 81 R HN 0.231 nan 8.270 nan 0.000 0.458 82 D N 1.059 121.461 120.400 0.004 0.000 2.487 82 D HA -0.066 4.573 4.640 -0.003 0.000 0.243 82 D C 0.460 176.803 176.300 0.073 0.000 1.154 82 D CA 0.457 54.458 54.000 0.002 0.000 0.876 82 D CB 0.713 41.468 40.800 -0.074 0.000 1.161 82 D HN 0.090 nan 8.370 nan 0.000 0.478 83 R N 2.974 123.489 120.500 0.026 0.000 2.317 83 R HA 0.124 4.462 4.340 -0.003 0.000 0.208 83 R C 1.503 177.839 176.300 0.059 0.000 0.914 83 R CA -0.036 56.092 56.100 0.048 0.000 1.060 83 R CB 0.496 30.806 30.300 0.015 0.000 1.015 83 R HN 0.275 nan 8.270 nan 0.000 0.498 84 R N 0.434 120.948 120.500 0.024 0.000 2.307 84 R HA 0.007 4.346 4.340 -0.003 0.000 0.199 84 R C 0.488 176.879 176.300 0.152 0.000 1.000 84 R CA 0.688 56.803 56.100 0.025 0.000 1.023 84 R CB 0.020 30.277 30.300 -0.070 0.000 0.908 84 R HN 0.511 nan 8.270 nan 0.000 0.473 85 H N -3.280 115.832 119.070 0.071 0.000 2.947 85 H HA 0.623 5.177 4.556 -0.003 0.000 0.290 85 H C -0.930 174.439 175.328 0.069 0.000 1.430 85 H CA -1.116 55.011 56.048 0.132 0.000 1.189 85 H CB 1.662 31.556 29.762 0.220 0.000 1.875 85 H HN -0.024 nan 8.280 nan 0.000 0.568 86 S N -0.754 114.986 115.700 0.068 0.000 2.727 86 S HA 0.272 4.740 4.470 -0.003 0.000 0.278 86 S C -0.581 173.963 174.600 -0.093 0.000 1.186 86 S CA -0.601 57.569 58.200 -0.050 0.000 0.836 86 S CB 0.979 64.187 63.200 0.014 0.000 1.186 86 S HN 0.962 nan 8.310 nan 0.000 0.499 87 N N -0.637 118.020 118.700 -0.071 0.000 2.727 87 N HA -0.122 4.616 4.740 -0.003 0.000 0.249 87 N C -0.595 174.875 175.510 -0.066 0.000 1.048 87 N CA 0.785 53.806 53.050 -0.049 0.000 0.714 87 N CB -1.278 37.202 38.487 -0.012 0.000 0.959 87 N HN 0.664 nan 8.380 nan 0.000 0.544 88 V N 0.499 120.323 119.914 -0.150 0.000 2.390 88 V HA 0.035 4.154 4.120 -0.003 0.000 0.260 88 V C 0.770 176.836 176.094 -0.046 0.000 1.043 88 V CA 0.397 62.594 62.300 -0.172 0.000 1.047 88 V CB 0.464 32.047 31.823 -0.400 0.000 1.066 88 V HN 0.158 nan 8.190 nan 0.000 0.481 89 E N 3.009 123.252 120.200 0.073 0.000 2.227 89 E HA 0.409 4.757 4.350 -0.003 0.000 0.268 89 E C 0.293 176.965 176.600 0.119 0.000 0.990 89 E CA -1.214 55.234 56.400 0.080 0.000 0.856 89 E CB 1.807 31.557 29.700 0.083 0.000 1.159 89 E HN 0.494 nan 8.360 nan 0.000 0.401 90 I N 2.764 123.382 120.570 0.080 0.000 3.775 90 I HA -0.274 3.895 4.170 -0.003 0.000 0.277 90 I C 0.172 176.348 176.117 0.100 0.000 1.115 90 I CA 0.287 61.629 61.300 0.070 0.000 2.146 90 I CB -1.001 37.030 38.000 0.052 0.000 1.482 90 I HN 0.113 nan 8.210 nan 0.000 0.764 91 L N 4.185 125.472 121.223 0.107 0.000 2.862 91 L HA -0.120 4.219 4.340 -0.003 0.000 0.297 91 L C 0.978 177.887 176.870 0.065 0.000 1.190 91 L CA 0.690 55.595 54.840 0.109 0.000 0.902 91 L CB -1.693 40.393 42.059 0.045 0.000 1.236 91 L HN 0.654 nan 8.230 nan 0.000 0.485 92 A N 3.800 126.656 122.820 0.061 0.000 2.412 92 A HA 0.418 4.736 4.320 -0.003 0.000 0.334 92 A C 0.474 178.046 177.584 -0.021 0.000 1.419 92 A CA -0.622 51.432 52.037 0.028 0.000 0.930 92 A CB 0.005 19.034 19.000 0.048 0.000 1.149 92 A HN 0.727 nan 8.150 nan 0.000 0.515 93 E N 2.310 122.496 120.200 -0.023 0.000 2.003 93 E HA 0.326 4.674 4.350 -0.003 0.000 0.279 93 E C -0.329 176.245 176.600 -0.043 0.000 1.132 93 E CA 0.067 56.438 56.400 -0.049 0.000 0.888 93 E CB 0.267 29.948 29.700 -0.031 0.000 1.056 93 E HN 0.557 nan 8.360 nan 0.000 0.399 94 E N 4.804 124.960 120.200 -0.073 0.000 2.183 94 E HA 0.400 4.748 4.350 -0.003 0.000 0.271 94 E C -2.483 174.100 176.600 -0.028 0.000 0.919 94 E CA -2.881 53.500 56.400 -0.032 0.000 0.781 94 E CB 1.322 31.019 29.700 -0.004 0.000 1.140 94 E HN 0.337 nan 8.360 nan 0.000 0.402 95 P HA 0.225 nan 4.420 nan 0.000 0.280 95 P C -0.790 176.540 177.300 0.049 0.000 1.244 95 P CA -0.119 62.992 63.100 0.018 0.000 0.784 95 P CB 0.354 32.066 31.700 0.021 0.000 0.913 96 I N -1.172 119.437 120.570 0.065 0.000 2.603 96 I HA 0.734 4.902 4.170 -0.003 0.000 0.300 96 I C 0.835 177.001 176.117 0.083 0.000 1.017 96 I CA -1.169 60.196 61.300 0.108 0.000 1.098 96 I CB 2.239 40.351 38.000 0.187 0.000 1.279 96 I HN 0.210 nan 8.210 nan 0.000 0.437 97 A N 5.454 128.320 122.820 0.077 0.000 1.854 97 A HA 0.026 4.345 4.320 -0.003 0.000 0.214 97 A C 1.060 178.678 177.584 0.057 0.000 1.192 97 A CA 1.249 53.319 52.037 0.055 0.000 0.611 97 A CB -0.147 18.878 19.000 0.042 0.000 0.832 97 A HN 0.856 nan 8.150 nan 0.000 0.442 98 K N -0.921 119.519 120.400 0.068 0.000 2.395 98 K HA 0.561 4.879 4.320 -0.003 0.000 0.245 98 K C -0.915 175.748 176.600 0.105 0.000 1.017 98 K CA -0.926 55.400 56.287 0.065 0.000 0.852 98 K CB 1.439 33.960 32.500 0.034 0.000 1.311 98 K HN 0.125 nan 8.250 nan 0.000 0.452 99 R N 0.484 121.045 120.500 0.103 0.000 2.641 99 R HA 0.148 4.486 4.340 -0.003 0.000 0.269 99 R C 1.033 177.384 176.300 0.084 0.000 1.074 99 R CA 0.092 56.284 56.100 0.154 0.000 1.133 99 R CB 0.656 31.041 30.300 0.143 0.000 1.029 99 R HN 0.635 nan 8.270 nan 0.000 0.488 100 R N 0.758 121.320 120.500 0.103 0.000 2.279 100 R HA 0.121 4.460 4.340 -0.003 0.000 0.195 100 R C 0.160 176.114 176.300 -0.577 0.000 0.905 100 R CA 0.555 56.480 56.100 -0.290 0.000 1.044 100 R CB 0.530 30.511 30.300 -0.532 0.000 1.056 100 R HN 0.423 nan 8.270 nan 0.000 0.535 101 F N 0.603 120.619 119.950 0.111 0.000 2.879 101 F HA 0.428 4.954 4.527 -0.002 0.000 0.354 101 F C 0.157 176.057 175.800 0.168 0.000 1.291 101 F CA -0.937 57.184 58.000 0.202 0.000 1.238 101 F CB 0.575 39.709 39.000 0.223 0.000 1.005 101 F HN -0.114 nan 8.300 nan 0.000 0.508 102 A N 0.336 123.239 122.820 0.139 0.000 2.548 102 A HA 0.431 4.750 4.320 -0.003 0.000 0.247 102 A C 1.465 178.999 177.584 -0.084 0.000 1.067 102 A CA 1.091 53.142 52.037 0.024 0.000 0.757 102 A CB -0.502 18.493 19.000 -0.009 0.000 0.996 102 A HN 1.148 nan 8.150 nan 0.000 0.504 103 G N 1.292 109.966 108.800 -0.211 0.000 2.232 103 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.226 103 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.226 103 G C -0.121 174.461 174.900 -0.530 0.000 0.996 103 G CA 0.110 44.959 45.100 -0.418 0.000 0.626 103 G HN 0.834 nan 8.290 nan 0.000 0.509 104 W N 1.915 123.178 121.300 -0.062 0.000 2.363 104 W HA 0.678 5.336 4.660 -0.004 0.000 0.314 104 W C 1.071 177.580 176.519 -0.017 0.000 0.994 104 W CA -0.991 56.362 57.345 0.013 0.000 1.449 104 W CB 0.540 30.087 29.460 0.145 0.000 1.248 104 W HN 0.096 nan 8.180 nan 0.000 0.409 105 H N 1.910 121.152 119.070 0.287 0.000 2.521 105 H HA -0.003 4.552 4.556 -0.002 0.000 0.286 105 H C 0.464 175.914 175.328 0.204 0.000 1.034 105 H CA 1.030 57.200 56.048 0.204 0.000 1.278 105 H CB 0.457 30.297 29.762 0.130 0.000 1.386 105 H HN 0.289 nan 8.280 nan 0.000 0.567 106 M N 0.821 120.623 119.600 0.336 0.000 2.574 106 M HA 0.058 4.537 4.480 -0.003 0.000 0.158 106 M C -1.580 174.836 176.300 0.193 0.000 0.927 106 M CA -0.063 55.362 55.300 0.210 0.000 0.786 106 M CB 1.080 33.782 32.600 0.170 0.000 2.912 106 M HN -0.026 nan 8.290 nan 0.000 0.371 107 Q N 4.304 124.136 119.800 0.053 0.000 2.349 107 Q HA 0.463 4.801 4.340 -0.003 0.000 0.254 107 Q C -1.397 174.510 176.000 -0.155 0.000 0.980 107 Q CA -0.632 55.047 55.803 -0.207 0.000 0.924 107 Q CB 1.131 29.393 28.738 -0.793 0.000 1.209 107 Q HN 0.882 nan 8.270 nan 0.000 0.445 108 L N 3.673 124.855 121.223 -0.069 0.000 2.380 108 L HA 0.274 4.613 4.340 -0.003 0.000 0.273 108 L C -0.621 176.237 176.870 -0.021 0.000 1.138 108 L CA 0.561 55.399 54.840 -0.003 0.000 0.832 108 L CB 1.589 43.671 42.059 0.038 0.000 1.124 108 L HN 0.602 nan 8.230 nan 0.000 0.454 109 S N 5.698 121.438 115.700 0.067 0.000 2.667 109 S HA 0.524 4.992 4.470 -0.003 0.000 0.304 109 S C -0.927 173.764 174.600 0.151 0.000 1.135 109 S CA -0.617 57.654 58.200 0.119 0.000 1.125 109 S CB 0.285 63.600 63.200 0.192 0.000 0.996 109 S HN 0.903 nan 8.310 nan 0.000 0.474 110 C N 5.700 125.054 119.300 0.090 0.000 2.481 110 C HA 0.802 5.261 4.460 -0.003 0.000 0.324 110 C C 0.375 175.399 174.990 0.057 0.000 1.170 110 C CA -0.346 58.712 59.018 0.067 0.000 1.361 110 C CB 0.453 28.241 27.740 0.079 0.000 1.977 110 C HN 0.994 nan 8.230 nan 0.000 0.459 111 S N 4.038 119.764 115.700 0.043 0.000 2.614 111 S HA 0.301 4.770 4.470 -0.003 0.000 0.265 111 S C 0.793 175.412 174.600 0.032 0.000 1.303 111 S CA 0.074 58.298 58.200 0.041 0.000 1.000 111 S CB 0.916 64.136 63.200 0.034 0.000 0.935 111 S HN 0.826 nan 8.310 nan 0.000 0.551 112 E N 1.360 121.577 120.200 0.028 0.000 2.077 112 E HA -0.029 4.319 4.350 -0.003 0.000 0.193 112 E C 2.303 178.913 176.600 0.018 0.000 0.989 112 E CA 1.613 58.026 56.400 0.022 0.000 0.800 112 E CB -0.744 28.968 29.700 0.020 0.000 0.746 112 E HN 0.777 nan 8.360 nan 0.000 0.452 113 A N 1.257 124.085 122.820 0.014 0.000 1.883 113 A HA -0.246 4.072 4.320 -0.003 0.000 0.217 113 A C 1.855 179.447 177.584 0.013 0.000 1.186 113 A CA 1.888 53.930 52.037 0.009 0.000 0.624 113 A CB -0.605 18.396 19.000 0.001 0.000 0.822 113 A HN 0.134 nan 8.150 nan 0.000 0.444 114 D N -0.775 119.636 120.400 0.018 0.000 2.178 114 D HA -0.155 4.483 4.640 -0.003 0.000 0.201 114 D C 1.908 178.249 176.300 0.068 0.000 0.980 114 D CA 1.577 55.609 54.000 0.054 0.000 0.842 114 D CB -0.236 40.605 40.800 0.067 0.000 0.948 114 D HN 0.602 nan 8.370 nan 0.000 0.472 115 M N 0.560 120.184 119.600 0.039 0.000 2.156 115 M HA -0.127 4.351 4.480 -0.003 0.000 0.264 115 M C 2.042 178.347 176.300 0.008 0.000 1.067 115 M CA 1.188 56.498 55.300 0.017 0.000 1.131 115 M CB 0.118 32.727 32.600 0.015 0.000 1.368 115 M HN -0.183 nan 8.290 nan 0.000 0.416 116 R N 0.030 120.537 120.500 0.011 0.000 2.080 116 R HA -0.122 4.216 4.340 -0.003 0.000 0.236 116 R C 2.357 178.660 176.300 0.005 0.000 1.137 116 R CA 1.970 58.074 56.100 0.007 0.000 0.943 116 R CB -0.753 29.551 30.300 0.007 0.000 0.846 116 R HN 0.421 nan 8.270 nan 0.000 0.431 117 S N 1.342 117.049 115.700 0.010 0.000 2.398 117 S HA -0.159 4.309 4.470 -0.003 0.000 0.220 117 S C 1.979 176.581 174.600 0.004 0.000 1.038 117 S CA 1.448 59.654 58.200 0.010 0.000 1.080 117 S CB -0.464 62.750 63.200 0.022 0.000 1.039 117 S HN 0.231 nan 8.310 nan 0.000 0.419 118 L N 1.174 122.398 121.223 0.002 0.000 2.283 118 L HA -0.202 4.136 4.340 -0.003 0.000 0.217 118 L C 2.509 179.364 176.870 -0.026 0.000 1.104 118 L CA 1.018 55.841 54.840 -0.029 0.000 0.772 118 L CB -1.285 40.727 42.059 -0.078 0.000 0.899 118 L HN 0.458 nan 8.230 nan 0.000 0.439 119 G N 0.464 109.255 108.800 -0.015 0.000 2.434 119 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.214 119 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.214 119 G C 0.996 175.891 174.900 -0.009 0.000 1.202 119 G CA 0.065 45.158 45.100 -0.011 0.000 0.788 119 G HN 0.128 nan 8.290 nan 0.000 0.539 120 L N 0.000 121.220 121.223 -0.005 0.000 2.949 120 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 120 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 120 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502