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 1gd8_1_I DATA FIRST_RESID 14 DATA SEQUENCE SSHRLALYRN QAKSLLTHGR ITTTVPKAKE LRGFVDHLIH LAKRGDLHAR DATA SEQUENCE RLVLRDLQDV KLVRKLFDEI APRYRDRQGG YTRVLKLAER RRGDGAPLAL DATA SEQUENCE VELVE 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.483 174.600 -0.194 0.000 1.055 14 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 14 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 15 S N 1.904 117.435 115.700 -0.282 0.000 2.493 15 S HA -0.074 4.396 4.470 0.000 0.000 0.243 15 S C 1.278 175.654 174.600 -0.373 0.000 0.991 15 S CA 1.334 59.337 58.200 -0.327 0.000 0.957 15 S CB -0.894 62.093 63.200 -0.356 0.000 0.756 15 S HN 0.651 nan 8.310 nan 0.000 0.521 16 H N 0.975 119.961 119.070 -0.139 0.000 2.525 16 H HA 0.277 4.833 4.556 0.000 0.000 0.275 16 H C 2.145 177.320 175.328 -0.255 0.000 0.984 16 H CA 0.542 56.498 56.048 -0.153 0.000 1.264 16 H CB 0.024 29.722 29.762 -0.107 0.000 1.432 16 H HN 0.432 nan 8.280 nan 0.000 0.549 17 R N -0.041 120.299 120.500 -0.267 0.000 2.066 17 R HA -0.008 4.332 4.340 0.000 0.000 0.224 17 R C 2.181 177.823 176.300 -1.098 0.000 1.122 17 R CA 0.142 55.860 56.100 -0.637 0.000 0.974 17 R CB -0.002 29.988 30.300 -0.518 0.000 0.871 17 R HN 0.080 nan 8.270 nan 0.000 0.435 18 L N 1.131 121.946 121.223 -0.680 0.000 2.042 18 L HA -0.121 4.219 4.340 0.000 0.000 0.210 18 L C 2.209 178.856 176.870 -0.371 0.000 1.076 18 L CA 1.987 56.520 54.840 -0.511 0.000 0.749 18 L CB -1.097 40.838 42.059 -0.207 0.000 0.893 18 L HN 0.176 nan 8.230 nan 0.000 0.432 19 A N -0.634 122.026 122.820 -0.267 0.000 1.933 19 A HA -0.204 4.117 4.320 0.000 0.000 0.218 19 A C 2.322 179.819 177.584 -0.145 0.000 1.175 19 A CA 1.499 53.449 52.037 -0.145 0.000 0.628 19 A CB -0.565 18.384 19.000 -0.085 0.000 0.814 19 A HN 0.467 nan 8.150 nan 0.000 0.444 20 L N -1.449 119.632 121.223 -0.236 0.000 2.044 20 L HA -0.153 4.187 4.340 0.000 0.000 0.205 20 L C 2.552 179.384 176.870 -0.064 0.000 1.075 20 L CA 1.679 56.433 54.840 -0.143 0.000 0.747 20 L CB -0.604 41.364 42.059 -0.151 0.000 0.903 20 L HN 0.624 nan 8.230 nan 0.000 0.435 21 Y N -0.184 119.960 120.300 -0.260 0.000 2.165 21 Y HA -0.325 4.225 4.550 0.000 0.000 0.286 21 Y C 2.857 178.613 175.900 -0.240 0.000 1.155 21 Y CA 0.848 58.681 58.100 -0.446 0.000 1.164 21 Y CB -0.319 37.411 38.460 -1.216 0.000 0.978 21 Y HN 0.189 nan 8.280 nan 0.000 0.513 22 R N 0.273 120.756 120.500 -0.028 0.000 2.081 22 R HA -0.183 4.157 4.340 0.000 0.000 0.235 22 R C 2.229 178.596 176.300 0.112 0.000 1.131 22 R CA 1.443 57.625 56.100 0.136 0.000 0.960 22 R CB -0.360 29.994 30.300 0.090 0.000 0.856 22 R HN 0.336 nan 8.270 nan 0.000 0.436 23 N N 0.849 119.583 118.700 0.057 0.000 2.142 23 N HA -0.180 4.560 4.740 0.000 0.000 0.186 23 N C 1.519 177.074 175.510 0.075 0.000 1.023 23 N CA 1.536 54.618 53.050 0.054 0.000 0.852 23 N CB 0.138 38.644 38.487 0.032 0.000 0.998 23 N HN 0.353 nan 8.380 nan 0.000 0.424 24 Q N 0.243 120.097 119.800 0.091 0.000 2.046 24 Q HA -0.005 4.335 4.340 0.000 0.000 0.200 24 Q C 2.251 178.323 176.000 0.120 0.000 0.975 24 Q CA 1.594 57.459 55.803 0.104 0.000 0.836 24 Q CB -0.230 28.578 28.738 0.116 0.000 0.896 24 Q HN 0.422 nan 8.270 nan 0.000 0.428 25 A N 1.959 124.885 122.820 0.177 0.000 1.917 25 A HA -0.259 4.061 4.320 0.000 0.000 0.219 25 A C 1.968 179.612 177.584 0.100 0.000 1.182 25 A CA 1.760 53.916 52.037 0.197 0.000 0.633 25 A CB -0.386 18.843 19.000 0.382 0.000 0.819 25 A HN 0.226 nan 8.150 nan 0.000 0.448 26 K N -0.259 120.190 120.400 0.081 0.000 2.057 26 K HA -0.071 4.249 4.320 0.000 0.000 0.207 26 K C 2.296 178.871 176.600 -0.041 0.000 1.049 26 K CA 1.546 57.845 56.287 0.021 0.000 0.931 26 K CB -0.294 32.220 32.500 0.024 0.000 0.714 26 K HN 0.399 nan 8.250 nan 0.000 0.440 27 S N 1.563 117.252 115.700 -0.019 0.000 2.402 27 S HA -0.054 4.416 4.470 0.000 0.000 0.229 27 S C 1.735 176.306 174.600 -0.048 0.000 1.021 27 S CA 0.628 58.789 58.200 -0.066 0.000 0.974 27 S CB -0.148 63.110 63.200 0.097 0.000 0.800 27 S HN 0.249 nan 8.310 nan 0.000 0.484 28 L N 1.327 122.564 121.223 0.024 0.000 2.093 28 L HA 0.015 4.355 4.340 0.000 0.000 0.208 28 L C 1.692 178.567 176.870 0.008 0.000 1.085 28 L CA 1.594 56.460 54.840 0.044 0.000 0.755 28 L CB -0.735 41.359 42.059 0.059 0.000 0.904 28 L HN 0.298 nan 8.230 nan 0.000 0.435 29 L N -0.590 120.619 121.223 -0.023 0.000 2.240 29 L HA -0.087 4.253 4.340 0.000 0.000 0.211 29 L C 2.410 179.246 176.870 -0.056 0.000 1.106 29 L CA 1.118 55.937 54.840 -0.035 0.000 0.793 29 L CB -1.359 40.678 42.059 -0.036 0.000 0.927 29 L HN 0.271 nan 8.230 nan 0.000 0.446 30 T N -1.687 112.785 114.554 -0.137 0.000 2.781 30 T HA -0.062 4.288 4.350 0.000 0.000 0.252 30 T C 1.794 176.398 174.700 -0.160 0.000 1.039 30 T CA 0.860 62.832 62.100 -0.213 0.000 1.147 30 T CB 0.036 68.664 68.868 -0.400 0.000 0.865 30 T HN 0.301 nan 8.240 nan 0.000 0.423 31 H N -0.123 118.966 119.070 0.031 0.000 2.415 31 H HA 0.279 4.835 4.556 0.000 0.000 0.297 31 H C 2.104 177.452 175.328 0.034 0.000 1.048 31 H CA 1.022 57.089 56.048 0.031 0.000 1.365 31 H CB -0.152 29.628 29.762 0.029 0.000 1.421 31 H HN 0.581 nan 8.280 nan 0.000 0.533 32 G N 0.813 109.692 108.800 0.133 0.000 2.231 32 G HA2 -0.204 3.756 3.960 0.000 0.000 0.206 32 G HA3 -0.204 3.756 3.960 0.000 0.000 0.206 32 G C 0.400 175.359 174.900 0.098 0.000 0.996 32 G CA 0.082 45.242 45.100 0.099 0.000 0.645 32 G HN 0.629 nan 8.290 nan 0.000 0.498 33 R N -0.908 119.663 120.500 0.119 0.000 2.716 33 R HA 0.852 5.192 4.340 0.000 0.000 0.271 33 R C -1.894 174.470 176.300 0.106 0.000 1.028 33 R CA -1.054 55.103 56.100 0.095 0.000 0.883 33 R CB 1.225 31.569 30.300 0.073 0.000 1.250 33 R HN 0.299 nan 8.270 nan 0.000 0.465 34 I N 0.660 121.279 120.570 0.081 0.000 3.004 34 I HA 0.430 4.600 4.170 0.000 0.000 0.305 34 I C -1.014 175.137 176.117 0.056 0.000 1.312 34 I CA -0.471 60.877 61.300 0.079 0.000 0.992 34 I CB 2.973 41.025 38.000 0.087 0.000 1.282 34 I HN 0.834 nan 8.210 nan 0.000 0.449 35 T N 2.858 117.441 114.554 0.049 0.000 2.881 35 T HA 0.775 5.126 4.350 0.000 0.000 0.290 35 T C -0.142 174.581 174.700 0.037 0.000 1.000 35 T CA -0.502 61.621 62.100 0.037 0.000 0.978 35 T CB 2.059 70.945 68.868 0.028 0.000 0.997 35 T HN 0.857 nan 8.240 nan 0.000 0.443 36 T N -1.384 113.190 114.554 0.034 0.000 2.630 36 T HA 0.654 5.004 4.350 0.000 0.000 0.300 36 T C 0.114 174.831 174.700 0.028 0.000 1.261 36 T CA -0.601 61.519 62.100 0.033 0.000 1.060 36 T CB 0.595 69.488 68.868 0.043 0.000 1.670 36 T HN 0.659 nan 8.240 nan 0.000 0.473 37 T N -0.566 114.005 114.554 0.029 0.000 2.828 37 T HA 0.423 4.773 4.350 0.000 0.000 0.290 37 T C 1.567 176.281 174.700 0.024 0.000 1.019 37 T CA -0.127 61.987 62.100 0.024 0.000 1.031 37 T CB 0.588 69.470 68.868 0.024 0.000 1.001 37 T HN 0.534 nan 8.240 nan 0.000 0.531 38 V N 2.450 122.375 119.914 0.019 0.000 2.295 38 V HA -0.060 4.060 4.120 0.000 0.000 0.246 38 V C -0.469 175.635 176.094 0.017 0.000 1.049 38 V CA 1.547 63.857 62.300 0.017 0.000 1.024 38 V CB -1.818 30.013 31.823 0.014 0.000 0.648 38 V HN 0.747 nan 8.190 nan 0.000 0.447 39 P HA -0.128 nan 4.420 nan 0.000 0.214 39 P C 1.640 178.957 177.300 0.029 0.000 1.162 39 P CA 1.378 64.492 63.100 0.023 0.000 0.879 39 P CB -0.076 31.641 31.700 0.027 0.000 0.786 40 K N -0.481 119.944 120.400 0.043 0.000 2.152 40 K HA -0.098 4.222 4.320 0.000 0.000 0.206 40 K C 2.094 178.710 176.600 0.027 0.000 1.048 40 K CA 1.485 57.810 56.287 0.064 0.000 0.933 40 K CB -0.593 31.952 32.500 0.076 0.000 0.721 40 K HN 0.060 nan 8.250 nan 0.000 0.447 41 A N 1.593 124.425 122.820 0.020 0.000 1.897 41 A HA -0.154 4.166 4.320 0.000 0.000 0.215 41 A C 1.880 179.459 177.584 -0.008 0.000 1.181 41 A CA 1.307 53.351 52.037 0.011 0.000 0.620 41 A CB -0.184 18.827 19.000 0.019 0.000 0.821 41 A HN 0.151 nan 8.150 nan 0.000 0.443 42 K N -0.209 120.186 120.400 -0.010 0.000 2.026 42 K HA -0.148 4.172 4.320 0.000 0.000 0.208 42 K C 1.961 178.529 176.600 -0.054 0.000 1.048 42 K CA 1.665 57.941 56.287 -0.018 0.000 0.929 42 K CB -0.177 32.319 32.500 -0.007 0.000 0.713 42 K HN 0.613 nan 8.250 nan 0.000 0.439 43 E N 0.745 120.891 120.200 -0.090 0.000 2.110 43 E HA -0.176 4.174 4.350 0.000 0.000 0.193 43 E C 1.958 178.327 176.600 -0.385 0.000 0.988 43 E CA 0.632 56.901 56.400 -0.219 0.000 0.804 43 E CB 0.002 29.575 29.700 -0.212 0.000 0.745 43 E HN 0.169 nan 8.360 nan 0.000 0.458 44 L N 1.751 122.804 121.223 -0.284 0.000 2.044 44 L HA -0.144 4.196 4.340 0.000 0.000 0.205 44 L C 2.574 179.434 176.870 -0.016 0.000 1.075 44 L CA 1.879 56.606 54.840 -0.188 0.000 0.747 44 L CB -0.545 41.482 42.059 -0.054 0.000 0.903 44 L HN 0.061 nan 8.230 nan 0.000 0.435 45 R N -0.222 120.271 120.500 -0.011 0.000 2.103 45 R HA -0.135 4.205 4.340 0.000 0.000 0.242 45 R C 2.106 178.428 176.300 0.037 0.000 1.142 45 R CA 1.838 57.953 56.100 0.025 0.000 0.960 45 R CB -1.452 28.860 30.300 0.020 0.000 0.858 45 R HN 0.311 nan 8.270 nan 0.000 0.439 46 G N -0.162 108.645 108.800 0.013 0.000 2.403 46 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 46 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 46 G C 1.201 176.146 174.900 0.074 0.000 1.154 46 G CA 0.459 45.575 45.100 0.027 0.000 0.784 46 G HN 0.360 nan 8.290 nan 0.000 0.538 47 F N 1.461 121.343 119.950 -0.114 0.000 2.075 47 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 47 F C 2.669 178.475 175.800 0.009 0.000 1.113 47 F CA 1.437 59.398 58.000 -0.064 0.000 1.218 47 F CB -0.389 38.496 39.000 -0.193 0.000 0.984 47 F HN 0.003 nan 8.300 nan 0.000 0.472 48 V N 0.398 120.303 119.914 -0.014 0.000 2.358 48 V HA -0.269 3.851 4.120 0.000 0.000 0.246 48 V C 2.086 178.100 176.094 -0.134 0.000 1.047 48 V CA 2.109 64.333 62.300 -0.126 0.000 1.035 48 V CB -0.763 31.047 31.823 -0.021 0.000 0.658 48 V HN 0.252 nan 8.190 nan 0.000 0.452 49 D N -0.788 119.607 120.400 -0.008 0.000 2.149 49 D HA -0.202 4.438 4.640 0.000 0.000 0.198 49 D C 2.079 178.387 176.300 0.013 0.000 0.990 49 D CA 1.602 55.650 54.000 0.080 0.000 0.839 49 D CB -0.291 40.636 40.800 0.211 0.000 0.948 49 D HN 0.579 nan 8.370 nan 0.000 0.460 50 H N 0.302 119.300 119.070 -0.120 0.000 2.389 50 H HA 0.061 4.618 4.556 0.000 0.000 0.299 50 H C 2.046 177.254 175.328 -0.200 0.000 1.081 50 H CA 1.040 56.998 56.048 -0.150 0.000 1.345 50 H CB -0.278 29.391 29.762 -0.156 0.000 1.393 50 H HN 0.084 nan 8.280 nan 0.000 0.520 51 L N -0.470 120.533 121.223 -0.366 0.000 2.179 51 L HA -0.053 4.287 4.340 0.000 0.000 0.208 51 L C 2.298 178.925 176.870 -0.406 0.000 1.096 51 L CA 0.793 55.374 54.840 -0.431 0.000 0.779 51 L CB -0.228 41.569 42.059 -0.436 0.000 0.922 51 L HN 0.277 nan 8.230 nan 0.000 0.443 52 I N -0.727 119.576 120.570 -0.445 0.000 2.439 52 I HA -0.271 3.899 4.170 0.000 0.000 0.251 52 I C 2.683 178.440 176.117 -0.600 0.000 1.139 52 I CA 0.844 61.786 61.300 -0.598 0.000 1.438 52 I CB -0.609 36.874 38.000 -0.861 0.000 1.085 52 I HN 0.392 nan 8.210 nan 0.000 0.427 53 H N 2.082 120.816 119.070 -0.561 0.000 2.319 53 H HA -0.157 4.399 4.556 0.000 0.000 0.299 53 H C 2.211 177.352 175.328 -0.312 0.000 1.092 53 H CA 1.764 57.601 56.048 -0.353 0.000 1.302 53 H CB -0.145 29.532 29.762 -0.143 0.000 1.373 53 H HN 0.284 nan 8.280 nan 0.000 0.497 54 L N 0.162 121.305 121.223 -0.134 0.000 2.141 54 L HA -0.080 4.260 4.340 0.000 0.000 0.209 54 L C 3.048 179.652 176.870 -0.444 0.000 1.094 54 L CA 0.842 55.584 54.840 -0.162 0.000 0.763 54 L CB -0.565 41.402 42.059 -0.153 0.000 0.908 54 L HN 0.295 nan 8.230 nan 0.000 0.437 55 A N -0.392 122.008 122.820 -0.700 0.000 2.015 55 A HA -0.156 4.164 4.320 0.000 0.000 0.219 55 A C 2.317 179.471 177.584 -0.717 0.000 1.163 55 A CA 1.207 52.527 52.037 -1.194 0.000 0.646 55 A CB -0.190 18.273 19.000 -0.895 0.000 0.806 55 A HN 0.206 nan 8.150 nan 0.000 0.448 56 K N -0.530 119.577 120.400 -0.488 0.000 2.062 56 K HA -0.084 4.236 4.320 0.000 0.000 0.205 56 K C 2.182 178.629 176.600 -0.255 0.000 1.051 56 K CA 1.310 57.403 56.287 -0.324 0.000 0.941 56 K CB -0.212 32.102 32.500 -0.311 0.000 0.719 56 K HN 0.525 nan 8.250 nan 0.000 0.440 57 R N 0.900 121.233 120.500 -0.279 0.000 2.189 57 R HA -0.068 4.272 4.340 0.000 0.000 0.223 57 R C 0.672 176.935 176.300 -0.060 0.000 1.092 57 R CA 0.994 57.004 56.100 -0.150 0.000 0.989 57 R CB -0.511 29.729 30.300 -0.100 0.000 0.876 57 R HN 0.243 nan 8.270 nan 0.000 0.457 58 G N 2.858 111.593 108.800 -0.108 0.000 2.158 58 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 58 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 58 G C -0.776 174.255 174.900 0.219 0.000 0.811 58 G CA 1.033 46.195 45.100 0.103 0.000 1.178 58 G HN 0.733 nan 8.290 nan 0.000 0.389 59 D N -0.203 120.343 120.400 0.243 0.000 2.614 59 D HA 0.370 5.010 4.640 0.000 0.000 0.264 59 D C 1.826 178.175 176.300 0.082 0.000 1.092 59 D CA -0.523 53.557 54.000 0.133 0.000 1.071 59 D CB 0.325 41.189 40.800 0.106 0.000 1.443 59 D HN 0.276 nan 8.370 nan 0.000 0.528 60 L N -1.038 120.177 121.223 -0.014 0.000 2.021 60 L HA -0.216 4.124 4.340 0.000 0.000 0.215 60 L C 2.291 179.058 176.870 -0.171 0.000 1.074 60 L CA 1.284 56.040 54.840 -0.140 0.000 0.760 60 L CB -1.253 40.673 42.059 -0.221 0.000 0.889 60 L HN 0.377 nan 8.230 nan 0.000 0.433 61 H N 0.392 119.476 119.070 0.024 0.000 2.436 61 H HA 0.122 4.679 4.556 0.000 0.000 0.294 61 H C 2.464 177.824 175.328 0.054 0.000 1.048 61 H CA 1.276 57.341 56.048 0.028 0.000 1.353 61 H CB 0.091 29.871 29.762 0.030 0.000 1.414 61 H HN 0.500 nan 8.280 nan 0.000 0.536 62 A N 1.203 124.145 122.820 0.204 0.000 1.898 62 A HA -0.164 4.157 4.320 0.000 0.000 0.216 62 A C 2.452 180.215 177.584 0.298 0.000 1.181 62 A CA 1.353 53.523 52.037 0.222 0.000 0.620 62 A CB -0.472 18.664 19.000 0.226 0.000 0.819 62 A HN 0.259 nan 8.150 nan 0.000 0.442 63 R N -0.655 119.971 120.500 0.209 0.000 2.152 63 R HA -0.118 4.223 4.340 0.000 0.000 0.232 63 R C 2.381 178.614 176.300 -0.112 0.000 1.117 63 R CA 1.539 57.510 56.100 -0.215 0.000 0.981 63 R CB -0.208 29.680 30.300 -0.688 0.000 0.870 63 R HN 0.574 nan 8.270 nan 0.000 0.451 64 R N -0.135 120.343 120.500 -0.037 0.000 2.062 64 R HA -0.046 4.294 4.340 0.000 0.000 0.229 64 R C 1.998 178.312 176.300 0.024 0.000 1.128 64 R CA 0.921 57.009 56.100 -0.020 0.000 0.960 64 R CB -0.068 30.232 30.300 0.001 0.000 0.855 64 R HN 0.193 nan 8.270 nan 0.000 0.432 65 L N 0.693 121.952 121.223 0.060 0.000 2.083 65 L HA -0.125 4.215 4.340 0.000 0.000 0.209 65 L C 2.389 179.277 176.870 0.031 0.000 1.083 65 L CA 1.276 56.148 54.840 0.053 0.000 0.752 65 L CB -0.755 41.337 42.059 0.055 0.000 0.899 65 L HN 0.156 nan 8.230 nan 0.000 0.433 66 V N -0.219 119.723 119.914 0.047 0.000 2.358 66 V HA -0.266 3.854 4.120 0.000 0.000 0.246 66 V C 2.511 178.622 176.094 0.029 0.000 1.047 66 V CA 1.279 63.599 62.300 0.032 0.000 1.035 66 V CB -0.263 31.666 31.823 0.178 0.000 0.658 66 V HN 0.301 nan 8.190 nan 0.000 0.452 67 L N -0.040 121.196 121.223 0.021 0.000 2.156 67 L HA -0.099 4.241 4.340 0.000 0.000 0.208 67 L C 2.711 179.598 176.870 0.028 0.000 1.095 67 L CA 1.537 56.383 54.840 0.009 0.000 0.770 67 L CB -0.393 41.648 42.059 -0.029 0.000 0.914 67 L HN 0.223 nan 8.230 nan 0.000 0.439 68 R N -0.483 120.036 120.500 0.032 0.000 2.096 68 R HA -0.214 4.126 4.340 0.000 0.000 0.235 68 R C 1.579 177.924 176.300 0.076 0.000 1.127 68 R CA 2.164 58.291 56.100 0.046 0.000 0.968 68 R CB -0.231 30.098 30.300 0.047 0.000 0.861 68 R HN 0.369 nan 8.270 nan 0.000 0.440 69 D N -0.156 120.297 120.400 0.089 0.000 2.149 69 D HA 0.054 4.694 4.640 0.000 0.000 0.206 69 D C 0.176 176.605 176.300 0.216 0.000 0.967 69 D CA 0.677 54.774 54.000 0.161 0.000 0.848 69 D CB 0.270 41.129 40.800 0.099 0.000 0.998 69 D HN 0.058 nan 8.370 nan 0.000 0.474 70 L N 1.836 123.137 121.223 0.130 0.000 2.276 70 L HA 0.248 4.588 4.340 0.000 0.000 0.286 70 L C -0.698 176.226 176.870 0.089 0.000 1.024 70 L CA -0.408 54.521 54.840 0.148 0.000 0.826 70 L CB 1.125 43.236 42.059 0.087 0.000 1.211 70 L HN -0.056 nan 8.230 nan 0.000 0.422 71 Q N 3.868 123.720 119.800 0.086 0.000 3.184 71 Q HA 0.197 4.537 4.340 0.000 0.000 0.288 71 Q C -1.137 174.884 176.000 0.035 0.000 1.412 71 Q CA 0.188 56.021 55.803 0.049 0.000 0.991 71 Q CB -0.030 28.732 28.738 0.041 0.000 1.688 71 Q HN 0.446 nan 8.270 nan 0.000 0.554 72 D N -0.526 119.890 120.400 0.028 0.000 2.726 72 D HA 0.066 4.706 4.640 0.000 0.000 0.203 72 D C 0.462 176.764 176.300 0.003 0.000 1.297 72 D CA -0.344 53.666 54.000 0.016 0.000 0.863 72 D CB 1.432 42.245 40.800 0.022 0.000 1.669 72 D HN -0.039 nan 8.370 nan 0.000 0.561 73 V N 4.369 124.277 119.914 -0.010 0.000 2.379 73 V HA -0.159 3.961 4.120 0.000 0.000 0.245 73 V C 2.289 178.371 176.094 -0.021 0.000 1.044 73 V CA 1.538 63.822 62.300 -0.026 0.000 1.036 73 V CB -0.310 31.491 31.823 -0.036 0.000 0.664 73 V HN 0.548 nan 8.190 nan 0.000 0.453 74 K N -0.152 120.242 120.400 -0.011 0.000 2.113 74 K HA -0.191 4.129 4.320 0.000 0.000 0.208 74 K C 2.029 178.630 176.600 0.002 0.000 1.047 74 K CA 1.478 57.761 56.287 -0.006 0.000 0.928 74 K CB -0.315 32.183 32.500 -0.004 0.000 0.716 74 K HN 0.348 nan 8.250 nan 0.000 0.446 75 L N -0.027 121.200 121.223 0.007 0.000 2.023 75 L HA -0.165 4.175 4.340 0.000 0.000 0.205 75 L C 2.208 179.100 176.870 0.037 0.000 1.073 75 L CA 0.810 55.660 54.840 0.015 0.000 0.745 75 L CB -0.336 41.734 42.059 0.019 0.000 0.900 75 L HN -0.029 nan 8.230 nan 0.000 0.435 76 V N 0.062 119.998 119.914 0.036 0.000 2.469 76 V HA -0.331 3.789 4.120 0.000 0.000 0.251 76 V C 2.621 178.779 176.094 0.106 0.000 1.064 76 V CA 2.084 64.431 62.300 0.078 0.000 1.066 76 V CB -0.827 30.986 31.823 -0.017 0.000 0.667 76 V HN 0.478 nan 8.190 nan 0.000 0.461 77 R N 0.743 121.255 120.500 0.020 0.000 2.062 77 R HA -0.213 4.128 4.340 0.000 0.000 0.231 77 R C 2.433 178.782 176.300 0.081 0.000 1.136 77 R CA 2.155 58.266 56.100 0.017 0.000 0.948 77 R CB -0.360 29.931 30.300 -0.014 0.000 0.845 77 R HN 0.484 nan 8.270 nan 0.000 0.430 78 K N 0.552 120.985 120.400 0.055 0.000 2.044 78 K HA -0.168 4.152 4.320 0.000 0.000 0.210 78 K C 2.191 178.824 176.600 0.055 0.000 1.049 78 K CA 1.727 58.041 56.287 0.045 0.000 0.927 78 K CB -0.202 32.309 32.500 0.019 0.000 0.713 78 K HN 0.242 nan 8.250 nan 0.000 0.443 79 L N -0.016 121.249 121.223 0.070 0.000 1.971 79 L HA -0.232 4.108 4.340 0.000 0.000 0.215 79 L C 2.413 179.269 176.870 -0.023 0.000 1.072 79 L CA 1.628 56.468 54.840 0.001 0.000 0.758 79 L CB -0.488 41.572 42.059 0.001 0.000 0.889 79 L HN 0.184 nan 8.230 nan 0.000 0.433 80 F N 0.361 120.269 119.950 -0.070 0.000 2.102 80 F HA -0.230 4.298 4.527 0.000 0.000 0.298 80 F C 2.329 178.106 175.800 -0.039 0.000 1.105 80 F CA 1.542 59.506 58.000 -0.059 0.000 1.239 80 F CB -0.486 38.482 39.000 -0.055 0.000 0.991 80 F HN 0.274 nan 8.300 nan 0.000 0.474 81 D N -1.157 119.340 120.400 0.161 0.000 2.339 81 D HA -0.028 4.612 4.640 0.000 0.000 0.217 81 D C 1.500 177.831 176.300 0.050 0.000 1.050 81 D CA 0.421 54.472 54.000 0.084 0.000 0.856 81 D CB 0.321 41.160 40.800 0.066 0.000 0.922 81 D HN 0.474 nan 8.370 nan 0.000 0.518 82 E N 0.100 120.326 120.200 0.043 0.000 3.203 82 E HA -0.014 4.336 4.350 0.000 0.000 0.200 82 E C 1.763 178.389 176.600 0.042 0.000 1.089 82 E CA -0.294 56.128 56.400 0.037 0.000 1.430 82 E CB 0.542 30.263 29.700 0.034 0.000 1.328 82 E HN -0.153 nan 8.360 nan 0.000 0.580 83 I N 2.137 122.715 120.570 0.015 0.000 2.202 83 I HA -0.095 4.075 4.170 0.000 0.000 0.242 83 I C 2.642 178.769 176.117 0.016 0.000 1.091 83 I CA 1.469 62.773 61.300 0.006 0.000 1.368 83 I CB -1.526 36.410 38.000 -0.108 0.000 1.058 83 I HN 0.196 nan 8.210 nan 0.000 0.410 84 A N 1.724 124.494 122.820 -0.084 0.000 1.865 84 A HA -0.129 4.191 4.320 0.000 0.000 0.217 84 A C 0.282 177.872 177.584 0.010 0.000 1.191 84 A CA 1.755 53.723 52.037 -0.115 0.000 0.623 84 A CB -2.054 16.796 19.000 -0.250 0.000 0.826 84 A HN 0.269 nan 8.150 nan 0.000 0.444 85 P HA -0.184 nan 4.420 nan 0.000 0.216 85 P C 1.716 179.053 177.300 0.063 0.000 1.153 85 P CA 1.435 64.555 63.100 0.032 0.000 0.858 85 P CB -0.144 31.572 31.700 0.026 0.000 0.789 86 R N -1.337 119.232 120.500 0.116 0.000 2.193 86 R HA -0.129 4.211 4.340 0.000 0.000 0.229 86 R C 0.663 176.959 176.300 -0.008 0.000 1.110 86 R CA 1.251 57.400 56.100 0.082 0.000 0.988 86 R CB -0.240 30.147 30.300 0.145 0.000 0.871 86 R HN 0.231 nan 8.270 nan 0.000 0.458 87 Y N -1.155 119.156 120.300 0.018 0.000 2.681 87 Y HA 0.243 4.793 4.550 -0.000 0.000 0.267 87 Y C 1.284 177.224 175.900 0.066 0.000 1.166 87 Y CA -0.408 57.737 58.100 0.076 0.000 1.209 87 Y CB 0.388 38.949 38.460 0.168 0.000 1.161 87 Y HN -0.142 nan 8.280 nan 0.000 0.534 88 R N 0.736 121.300 120.500 0.107 0.000 2.285 88 R HA -0.113 4.227 4.340 0.000 0.000 0.213 88 R C 1.719 178.045 176.300 0.042 0.000 1.068 88 R CA 1.361 57.496 56.100 0.057 0.000 1.004 88 R CB -0.147 30.165 30.300 0.020 0.000 0.873 88 R HN 0.465 nan 8.270 nan 0.000 0.467 89 D N -0.298 120.116 120.400 0.023 0.000 2.110 89 D HA -0.078 4.562 4.640 0.000 0.000 0.202 89 D C -0.029 176.276 176.300 0.008 0.000 0.975 89 D CA 0.797 54.793 54.000 -0.006 0.000 0.839 89 D CB 0.135 40.904 40.800 -0.051 0.000 0.996 89 D HN 0.006 nan 8.370 nan 0.000 0.464 90 R N 0.374 120.893 120.500 0.033 0.000 2.582 90 R HA 0.236 4.576 4.340 0.000 0.000 0.271 90 R C 0.155 176.495 176.300 0.066 0.000 1.078 90 R CA -0.177 55.935 56.100 0.019 0.000 1.127 90 R CB 0.479 30.791 30.300 0.020 0.000 1.038 90 R HN 0.293 nan 8.270 nan 0.000 0.500 91 Q N 0.781 120.559 119.800 -0.037 0.000 2.470 91 Q HA 0.246 4.586 4.340 0.000 0.000 0.389 91 Q C -0.795 175.152 176.000 -0.089 0.000 0.888 91 Q CA -0.181 55.632 55.803 0.016 0.000 1.106 91 Q CB 1.219 29.968 28.738 0.019 0.000 1.368 91 Q HN 1.001 nan 8.270 nan 0.000 0.403 92 G N -1.491 107.010 108.800 -0.498 0.000 2.351 92 G HA2 0.205 4.165 3.960 0.000 0.000 0.353 92 G HA3 0.205 4.165 3.960 0.000 0.000 0.353 92 G C -0.012 174.346 174.900 -0.903 0.000 1.358 92 G CA -0.087 44.643 45.100 -0.617 0.000 0.995 92 G HN 0.487 nan 8.290 nan 0.000 0.611 93 G N -1.033 107.479 108.800 -0.481 0.000 2.372 93 G HA2 -0.114 3.846 3.960 0.000 0.000 0.290 93 G HA3 -0.114 3.846 3.960 0.000 0.000 0.290 93 G C 0.622 175.367 174.900 -0.258 0.000 0.965 93 G CA 1.494 46.441 45.100 -0.254 0.000 1.263 93 G HN 1.565 nan 8.290 nan 0.000 0.498 94 Y N -0.339 119.995 120.300 0.056 0.000 2.490 94 Y HA 0.221 4.771 4.550 0.000 0.000 0.285 94 Y C 1.887 177.809 175.900 0.037 0.000 1.117 94 Y CA 0.861 59.001 58.100 0.067 0.000 1.262 94 Y CB 0.215 38.597 38.460 -0.130 0.000 1.043 94 Y HN 0.311 nan 8.280 nan 0.000 0.553 95 T N 2.094 116.739 114.554 0.153 0.000 2.797 95 T HA 0.417 4.768 4.350 0.000 0.000 0.279 95 T C -0.528 174.215 174.700 0.071 0.000 0.991 95 T CA -0.889 61.268 62.100 0.095 0.000 0.979 95 T CB 1.999 70.909 68.868 0.069 0.000 0.943 95 T HN 0.080 nan 8.240 nan 0.000 0.444 96 R N 2.298 122.838 120.500 0.066 0.000 2.393 96 R HA 0.653 4.993 4.340 0.000 0.000 0.310 96 R C -1.556 174.768 176.300 0.040 0.000 0.968 96 R CA -0.555 55.574 56.100 0.048 0.000 0.867 96 R CB 0.872 31.202 30.300 0.050 0.000 1.124 96 R HN 0.447 nan 8.270 nan 0.000 0.450 97 V N 6.289 126.221 119.914 0.029 0.000 2.409 97 V HA 0.374 4.495 4.120 0.000 0.000 0.291 97 V C -0.978 175.129 176.094 0.021 0.000 1.020 97 V CA -0.855 61.461 62.300 0.025 0.000 0.848 97 V CB 1.449 33.284 31.823 0.020 0.000 0.990 97 V HN 0.586 nan 8.190 nan 0.000 0.430 98 L N 5.540 126.776 121.223 0.022 0.000 2.316 98 L HA 0.494 4.834 4.340 0.000 0.000 0.280 98 L C 0.233 177.113 176.870 0.016 0.000 1.006 98 L CA -0.432 54.419 54.840 0.018 0.000 0.836 98 L CB 1.218 43.289 42.059 0.019 0.000 1.221 98 L HN 0.464 nan 8.230 nan 0.000 0.418 99 K N 3.687 124.095 120.400 0.013 0.000 2.412 99 K HA 0.385 4.705 4.320 0.000 0.000 0.281 99 K C -0.514 176.092 176.600 0.012 0.000 1.027 99 K CA -0.081 56.213 56.287 0.012 0.000 0.989 99 K CB 0.601 33.107 32.500 0.010 0.000 0.935 99 K HN 0.415 nan 8.250 nan 0.000 0.475 100 L N 1.661 122.891 121.223 0.012 0.000 2.375 100 L HA 0.247 4.587 4.340 0.000 0.000 0.268 100 L C 1.387 178.262 176.870 0.009 0.000 1.058 100 L CA -0.327 54.519 54.840 0.011 0.000 0.803 100 L CB 1.321 43.387 42.059 0.011 0.000 1.212 100 L HN 0.769 nan 8.230 nan 0.000 0.451 101 A N 0.731 123.556 122.820 0.008 0.000 1.897 101 A HA -0.076 4.244 4.320 0.000 0.000 0.215 101 A C 1.083 178.671 177.584 0.006 0.000 1.181 101 A CA 0.715 52.756 52.037 0.006 0.000 0.620 101 A CB -0.314 18.689 19.000 0.006 0.000 0.821 101 A HN 0.813 nan 8.150 nan 0.000 0.443 102 E N -0.106 120.098 120.200 0.007 0.000 2.409 102 E HA 0.289 4.639 4.350 0.000 0.000 0.257 102 E C -0.359 176.246 176.600 0.007 0.000 1.150 102 E CA -0.262 56.142 56.400 0.006 0.000 0.942 102 E CB 0.358 30.062 29.700 0.006 0.000 0.979 102 E HN 0.463 nan 8.360 nan 0.000 0.447 103 R N 1.231 121.735 120.500 0.006 0.000 2.867 103 R HA 0.359 4.699 4.340 0.000 0.000 0.268 103 R C -0.046 176.258 176.300 0.007 0.000 1.014 103 R CA -0.967 55.137 56.100 0.007 0.000 0.946 103 R CB 1.333 31.637 30.300 0.006 0.000 1.208 103 R HN 0.496 nan 8.270 nan 0.000 0.477 104 R N 0.866 121.370 120.500 0.007 0.000 3.255 104 R HA 0.121 4.461 4.340 0.000 0.000 0.268 104 R C -0.394 175.909 176.300 0.005 0.000 1.121 104 R CA 0.469 56.573 56.100 0.007 0.000 1.133 104 R CB 0.546 30.850 30.300 0.007 0.000 1.038 104 R HN 0.474 nan 8.270 nan 0.000 0.523 105 R N -2.052 118.451 120.500 0.004 0.000 2.803 105 R HA 0.321 4.661 4.340 0.000 0.000 0.276 105 R C 0.281 176.582 176.300 0.002 0.000 0.978 105 R CA 0.034 56.135 56.100 0.003 0.000 0.939 105 R CB 1.918 32.219 30.300 0.002 0.000 1.179 105 R HN 0.914 nan 8.270 nan 0.000 0.472 106 G N 1.368 110.168 108.800 0.001 0.000 2.640 106 G HA2 -0.353 3.607 3.960 0.000 0.000 0.226 106 G HA3 -0.353 3.607 3.960 0.000 0.000 0.226 106 G C 0.433 175.333 174.900 0.000 0.000 1.222 106 G CA 0.739 45.839 45.100 0.000 0.000 0.729 106 G HN 0.744 nan 8.290 nan 0.000 0.516 107 D N 0.299 120.699 120.400 0.001 0.000 2.520 107 D HA 0.384 5.024 4.640 0.000 0.000 0.223 107 D C 1.691 177.993 176.300 0.003 0.000 1.186 107 D CA 0.992 54.993 54.000 0.001 0.000 0.821 107 D CB -0.569 40.232 40.800 0.001 0.000 1.072 107 D HN 1.708 nan 8.370 nan 0.000 0.518 108 G N 0.896 109.698 108.800 0.003 0.000 2.309 108 G HA2 -0.239 3.721 3.960 0.000 0.000 0.286 108 G HA3 -0.239 3.721 3.960 0.000 0.000 0.286 108 G C 0.687 175.590 174.900 0.005 0.000 1.002 108 G CA 0.452 45.554 45.100 0.004 0.000 0.786 108 G HN 0.893 nan 8.290 nan 0.000 0.511 109 A N 1.023 123.846 122.820 0.005 0.000 2.548 109 A HA 0.525 4.845 4.320 0.000 0.000 0.247 109 A C -0.735 176.853 177.584 0.008 0.000 1.067 109 A CA -0.301 51.740 52.037 0.007 0.000 0.757 109 A CB 0.311 19.316 19.000 0.008 0.000 0.996 109 A HN 0.362 nan 8.150 nan 0.000 0.504 110 P HA 0.123 nan 4.420 nan 0.000 0.266 110 P C -0.517 176.790 177.300 0.011 0.000 1.195 110 P CA 0.436 63.542 63.100 0.009 0.000 0.768 110 P CB 0.561 32.266 31.700 0.009 0.000 0.838 111 L N 1.933 123.163 121.223 0.012 0.000 2.365 111 L HA 0.787 5.127 4.340 0.000 0.000 0.267 111 L C 0.560 177.440 176.870 0.015 0.000 1.033 111 L CA -0.978 53.870 54.840 0.014 0.000 0.802 111 L CB 1.444 43.511 42.059 0.014 0.000 1.267 111 L HN 0.424 nan 8.230 nan 0.000 0.457 112 A N 1.899 124.730 122.820 0.018 0.000 2.488 112 A HA 0.565 4.885 4.320 0.000 0.000 0.298 112 A C -1.487 176.111 177.584 0.024 0.000 1.044 112 A CA -0.439 51.610 52.037 0.020 0.000 0.693 112 A CB 1.872 20.883 19.000 0.019 0.000 1.272 112 A HN 0.537 nan 8.150 nan 0.000 0.402 113 L N 3.615 124.853 121.223 0.025 0.000 2.272 113 L HA 0.745 5.085 4.340 0.000 0.000 0.289 113 L C -1.350 175.540 176.870 0.034 0.000 1.032 113 L CA -0.228 54.630 54.840 0.030 0.000 0.810 113 L CB 0.970 43.045 42.059 0.027 0.000 1.205 113 L HN 0.447 nan 8.230 nan 0.000 0.422 114 V N 5.714 125.653 119.914 0.041 0.000 2.513 114 V HA 0.598 4.718 4.120 0.000 0.000 0.299 114 V C -0.239 175.887 176.094 0.054 0.000 1.035 114 V CA -0.430 61.897 62.300 0.045 0.000 0.889 114 V CB 1.925 33.776 31.823 0.045 0.000 0.988 114 V HN 0.962 nan 8.190 nan 0.000 0.440 115 E N 3.988 124.222 120.200 0.057 0.000 2.416 115 E HA 0.566 4.916 4.350 0.000 0.000 0.280 115 E C -1.688 174.959 176.600 0.078 0.000 1.055 115 E CA -1.166 55.274 56.400 0.066 0.000 0.825 115 E CB 1.568 31.307 29.700 0.065 0.000 1.312 115 E HN 0.371 nan 8.360 nan 0.000 0.452 116 L N 1.634 122.913 121.223 0.094 0.000 2.360 116 L HA 0.275 4.615 4.340 0.000 0.000 0.276 116 L C 0.394 177.383 176.870 0.199 0.000 1.121 116 L CA -0.886 54.038 54.840 0.140 0.000 0.845 116 L CB 0.904 43.054 42.059 0.152 0.000 1.143 116 L HN 0.424 nan 8.230 nan 0.000 0.452 117 V N 4.557 124.619 119.914 0.247 0.000 2.740 117 V HA 0.284 4.404 4.120 0.000 0.000 0.303 117 V C 0.132 176.329 176.094 0.172 0.000 1.054 117 V CA 0.471 62.885 62.300 0.189 0.000 1.106 117 V CB 1.169 33.085 31.823 0.155 0.000 0.957 117 V HN 1.017 nan 8.190 nan 0.000 0.486 118 E N 0.000 120.230 120.200 0.050 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 118 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440