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 1yke_1_D DATA FIRST_RESID 3 DATA SEQUENCE DRLTQLQICL DQMTEQFCAT LNYIDKNHGF EXXXXXXXXX XXXXXXVVPP DATA SEQUENCE EEFSNTIDEL STDIILKTRQ INKLIDSLPG VDVSAEEQLR KIDMLQKKLV DATA SEQUENCE EVEDEKIEAI KKKEKLLRHV DSLIEDFV 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.301 176.300 0.002 0.000 2.045 3 D CA 0.000 54.001 54.000 0.002 0.000 0.868 3 D CB 0.000 40.801 40.800 0.002 0.000 0.688 4 R N 0.158 120.659 120.500 0.002 0.000 3.218 4 R HA 0.199 4.540 4.340 0.001 0.000 0.043 4 R C 0.752 177.053 176.300 0.002 0.000 0.800 4 R CA 0.395 56.496 56.100 0.002 0.000 2.748 4 R CB -0.950 29.351 30.300 0.002 0.000 1.285 4 R HN 0.144 nan 8.270 nan 0.000 0.496 5 L N 1.232 122.456 121.223 0.002 0.000 2.093 5 L HA 0.092 4.432 4.340 0.001 0.000 0.208 5 L C 1.422 178.293 176.870 0.002 0.000 1.085 5 L CA 2.453 57.294 54.840 0.001 0.000 0.755 5 L CB -0.658 41.401 42.059 0.000 0.000 0.904 5 L HN 0.337 nan 8.230 nan 0.000 0.435 6 T N -0.797 113.758 114.554 0.002 0.000 2.595 6 T HA -0.274 4.077 4.350 0.001 0.000 0.264 6 T C 1.756 176.458 174.700 0.004 0.000 1.058 6 T CA 1.808 63.910 62.100 0.002 0.000 1.166 6 T CB -0.289 68.580 68.868 0.002 0.000 0.863 6 T HN 0.365 nan 8.240 nan 0.000 0.415 7 Q N 0.564 120.366 119.800 0.004 0.000 2.197 7 Q HA -0.085 4.255 4.340 0.001 0.000 0.207 7 Q C 2.008 178.011 176.000 0.006 0.000 0.984 7 Q CA 1.224 57.030 55.803 0.005 0.000 0.869 7 Q CB -0.695 28.045 28.738 0.004 0.000 0.906 7 Q HN 0.448 nan 8.270 nan 0.000 0.426 8 L N 0.007 121.233 121.223 0.005 0.000 2.044 8 L HA -0.101 4.240 4.340 0.001 0.000 0.205 8 L C 2.107 178.981 176.870 0.006 0.000 1.075 8 L CA 1.876 56.720 54.840 0.006 0.000 0.747 8 L CB -0.673 41.388 42.059 0.004 0.000 0.903 8 L HN 0.266 nan 8.230 nan 0.000 0.435 9 Q N -0.587 119.215 119.800 0.004 0.000 2.152 9 Q HA -0.224 4.117 4.340 0.001 0.000 0.206 9 Q C 2.229 178.233 176.000 0.007 0.000 0.985 9 Q CA 2.205 58.010 55.803 0.004 0.000 0.863 9 Q CB -0.205 28.535 28.738 0.002 0.000 0.904 9 Q HN 0.595 nan 8.270 nan 0.000 0.422 10 I N -0.719 119.856 120.570 0.008 0.000 2.193 10 I HA -0.314 3.856 4.170 0.001 0.000 0.240 10 I C 2.403 178.529 176.117 0.015 0.000 1.084 10 I CA 0.531 61.837 61.300 0.010 0.000 1.365 10 I CB -0.314 37.691 38.000 0.009 0.000 1.064 10 I HN 0.311 nan 8.210 nan 0.000 0.410 11 C N 0.488 119.797 119.300 0.015 0.000 2.403 11 C HA -0.191 4.270 4.460 0.001 0.000 0.279 11 C C 2.719 177.726 174.990 0.029 0.000 1.269 11 C CA 0.898 59.929 59.018 0.020 0.000 1.774 11 C CB -0.940 26.811 27.740 0.018 0.000 1.993 11 C HN 0.455 nan 8.230 nan 0.000 0.496 12 L N 0.366 121.603 121.223 0.022 0.000 2.217 12 L HA -0.009 4.332 4.340 0.001 0.000 0.211 12 L C 1.921 178.808 176.870 0.028 0.000 1.107 12 L CA 1.888 56.741 54.840 0.023 0.000 0.783 12 L CB -0.776 41.286 42.059 0.006 0.000 0.919 12 L HN 0.269 nan 8.230 nan 0.000 0.442 13 D N -0.822 119.593 120.400 0.024 0.000 2.077 13 D HA -0.246 4.394 4.640 0.001 0.000 0.196 13 D C 1.975 178.301 176.300 0.043 0.000 0.986 13 D CA 1.380 55.396 54.000 0.027 0.000 0.829 13 D CB -0.191 40.620 40.800 0.020 0.000 0.983 13 D HN 0.429 nan 8.370 nan 0.000 0.453 14 Q N -0.249 119.574 119.800 0.038 0.000 2.268 14 Q HA -0.217 4.124 4.340 0.001 0.000 0.210 14 Q C 2.004 178.043 176.000 0.066 0.000 0.988 14 Q CA 1.396 57.224 55.803 0.041 0.000 0.883 14 Q CB -0.102 28.653 28.738 0.029 0.000 0.911 14 Q HN 0.288 nan 8.270 nan 0.000 0.430 15 M N -0.687 118.968 119.600 0.091 0.000 2.191 15 M HA -0.076 4.405 4.480 0.001 0.000 0.262 15 M C 1.857 178.309 176.300 0.253 0.000 1.083 15 M CA 1.865 57.267 55.300 0.170 0.000 1.154 15 M CB 0.030 32.734 32.600 0.173 0.000 1.344 15 M HN 0.226 nan 8.290 nan 0.000 0.431 16 T N -0.966 113.676 114.554 0.147 0.000 2.822 16 T HA -0.174 4.177 4.350 0.001 0.000 0.270 16 T C 1.504 176.293 174.700 0.150 0.000 1.064 16 T CA 1.812 63.983 62.100 0.119 0.000 1.131 16 T CB -0.595 68.294 68.868 0.036 0.000 0.858 16 T HN 0.537 nan 8.240 nan 0.000 0.483 17 E N 1.189 121.458 120.200 0.116 0.000 2.016 17 E HA -0.095 4.256 4.350 0.001 0.000 0.190 17 E C 2.594 179.252 176.600 0.096 0.000 0.985 17 E CA 0.877 57.330 56.400 0.088 0.000 0.802 17 E CB -0.153 29.580 29.700 0.055 0.000 0.762 17 E HN 0.551 nan 8.360 nan 0.000 0.448 18 Q N -0.535 119.315 119.800 0.083 0.000 2.248 18 Q HA -0.183 4.158 4.340 0.001 0.000 0.208 18 Q C 1.728 177.719 176.000 -0.014 0.000 0.984 18 Q CA 1.156 56.964 55.803 0.008 0.000 0.875 18 Q CB -0.096 28.613 28.738 -0.048 0.000 0.910 18 Q HN 0.269 nan 8.270 nan 0.000 0.433 19 F N -1.378 118.578 119.950 0.011 0.000 2.407 19 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 19 F C 2.059 177.878 175.800 0.030 0.000 1.097 19 F CA 0.430 58.441 58.000 0.019 0.000 1.422 19 F CB 0.125 39.135 39.000 0.016 0.000 1.067 19 F HN 0.149 nan 8.300 nan 0.000 0.539 20 C N -1.057 118.358 119.300 0.193 0.000 2.538 20 C HA 0.157 4.617 4.460 0.001 0.000 0.281 20 C C 3.056 178.106 174.990 0.100 0.000 1.320 20 C CA 0.765 59.863 59.018 0.133 0.000 1.714 20 C CB -1.200 26.602 27.740 0.102 0.000 2.095 20 C HN 0.466 nan 8.230 nan 0.000 0.497 21 A N 0.236 123.100 122.820 0.073 0.000 1.986 21 A HA -0.217 4.104 4.320 0.001 0.000 0.220 21 A C 2.134 179.754 177.584 0.060 0.000 1.171 21 A CA 2.739 54.808 52.037 0.053 0.000 0.640 21 A CB -0.911 18.098 19.000 0.015 0.000 0.811 21 A HN 0.584 nan 8.150 nan 0.000 0.451 22 T N -0.231 114.341 114.554 0.029 0.000 2.901 22 T HA 0.105 4.456 4.350 0.001 0.000 0.252 22 T C 1.665 176.440 174.700 0.125 0.000 1.035 22 T CA 0.855 62.974 62.100 0.032 0.000 1.142 22 T CB -0.268 68.542 68.868 -0.096 0.000 0.869 22 T HN 0.341 nan 8.240 nan 0.000 0.442 23 L N 1.688 122.982 121.223 0.119 0.000 2.447 23 L HA -0.085 4.255 4.340 0.001 0.000 0.225 23 L C 2.043 179.002 176.870 0.148 0.000 1.148 23 L CA 0.702 55.629 54.840 0.144 0.000 0.808 23 L CB -0.473 41.675 42.059 0.149 0.000 0.928 23 L HN 0.261 nan 8.230 nan 0.000 0.448 24 N N -0.947 117.845 118.700 0.154 0.000 2.368 24 N HA -0.132 4.608 4.740 0.001 0.000 0.178 24 N C 1.617 177.234 175.510 0.178 0.000 1.021 24 N CA 0.595 53.730 53.050 0.142 0.000 0.875 24 N CB -0.211 38.348 38.487 0.120 0.000 1.020 24 N HN 0.241 nan 8.380 nan 0.000 0.433 25 Y N 1.480 121.838 120.300 0.097 0.000 2.651 25 Y HA 0.089 4.640 4.550 0.001 0.000 0.296 25 Y C 0.862 176.900 175.900 0.231 0.000 1.150 25 Y CA 0.918 59.101 58.100 0.137 0.000 1.348 25 Y CB -0.150 38.375 38.460 0.108 0.000 0.983 25 Y HN -0.013 nan 8.280 nan 0.000 0.555 26 I N 0.234 120.967 120.570 0.273 0.000 3.637 26 I HA 0.152 4.322 4.170 0.001 0.000 0.342 26 I C -0.081 176.133 176.117 0.162 0.000 1.545 26 I CA 0.195 61.655 61.300 0.267 0.000 1.126 26 I CB 0.138 38.302 38.000 0.273 0.000 1.375 26 I HN 0.101 nan 8.210 nan 0.000 0.467 27 D N 0.026 120.481 120.400 0.091 0.000 2.410 27 D HA 0.039 4.680 4.640 0.001 0.000 0.218 27 D C 1.636 177.948 176.300 0.019 0.000 1.359 27 D CA 0.155 54.205 54.000 0.082 0.000 1.348 27 D CB 0.435 41.288 40.800 0.090 0.000 1.797 27 D HN -0.121 nan 8.370 nan 0.000 0.409 28 K N 0.504 120.897 120.400 -0.012 0.000 2.281 28 K HA 0.036 4.357 4.320 0.001 0.000 0.203 28 K C -0.019 176.504 176.600 -0.128 0.000 1.046 28 K CA 0.877 57.133 56.287 -0.052 0.000 0.938 28 K CB 0.024 32.502 32.500 -0.038 0.000 0.737 28 K HN 0.128 nan 8.250 nan 0.000 0.458 29 N N 0.549 119.128 118.700 -0.202 0.000 2.598 29 N HA 0.016 4.756 4.740 0.001 0.000 0.309 29 N C -1.245 174.080 175.510 -0.308 0.000 1.645 29 N CA -0.101 52.759 53.050 -0.316 0.000 0.936 29 N CB 0.217 38.392 38.487 -0.521 0.000 1.323 29 N HN 0.228 nan 8.380 nan 0.000 0.497 30 H N -0.135 118.768 119.070 -0.279 0.000 2.841 30 H HA -0.178 4.378 4.556 0.001 0.000 0.334 30 H C 1.395 176.534 175.328 -0.315 0.000 1.119 30 H CA -0.102 55.771 56.048 -0.292 0.000 1.109 30 H CB -0.451 29.090 29.762 -0.367 0.000 1.614 30 H HN 0.535 nan 8.280 nan 0.000 0.397 31 G N 2.944 111.750 108.800 0.009 0.000 2.877 31 G HA2 -0.327 3.633 3.960 0.001 0.000 0.211 31 G HA3 -0.327 3.633 3.960 0.001 0.000 0.211 31 G C 1.185 176.120 174.900 0.059 0.000 1.367 31 G CA 1.488 46.651 45.100 0.106 0.000 0.807 31 G HN 0.618 nan 8.290 nan 0.000 0.666 32 F N 0.840 120.767 119.950 -0.037 0.000 1.993 32 F HA 0.093 4.620 4.527 0.000 0.000 0.297 32 F C 1.518 177.254 175.800 -0.106 0.000 1.177 32 F CA 1.071 59.044 58.000 -0.044 0.000 1.182 32 F CB -1.252 37.724 39.000 -0.040 0.000 0.958 32 F HN 0.228 nan 8.300 nan 0.000 0.496 50 V N 3.345 123.197 119.914 -0.103 0.000 2.555 50 V HA 0.547 4.668 4.120 0.001 0.000 0.302 50 V C -1.997 174.080 176.094 -0.030 0.000 1.038 50 V CA -1.735 60.541 62.300 -0.041 0.000 0.887 50 V CB 2.176 33.996 31.823 -0.005 0.000 0.991 50 V HN 0.242 nan 8.190 nan 0.000 0.434 51 P HA 0.022 nan 4.420 nan 0.000 0.268 51 P C -2.173 175.156 177.300 0.048 0.000 1.189 51 P CA -0.635 62.478 63.100 0.023 0.000 0.771 51 P CB 0.010 31.734 31.700 0.040 0.000 0.822 52 P HA -0.072 nan 4.420 nan 0.000 0.242 52 P C 0.867 178.244 177.300 0.129 0.000 1.197 52 P CA 0.899 64.036 63.100 0.062 0.000 0.765 52 P CB 0.456 32.169 31.700 0.021 0.000 0.936 53 E N 0.858 121.127 120.200 0.115 0.000 2.192 53 E HA -0.051 4.300 4.350 0.001 0.000 0.196 53 E C 2.043 178.719 176.600 0.126 0.000 0.922 53 E CA 0.489 56.952 56.400 0.104 0.000 0.924 53 E CB -0.742 28.996 29.700 0.062 0.000 0.911 53 E HN 0.046 nan 8.360 nan 0.000 0.478 54 E N -0.568 119.710 120.200 0.129 0.000 2.219 54 E HA -0.224 4.126 4.350 0.001 0.000 0.198 54 E C 1.657 178.388 176.600 0.217 0.000 0.998 54 E CA 0.949 57.432 56.400 0.138 0.000 0.818 54 E CB -0.213 29.568 29.700 0.136 0.000 0.741 54 E HN 0.244 nan 8.360 nan 0.000 0.477 55 F N 1.773 121.789 119.950 0.110 0.000 1.983 55 F HA -0.227 4.301 4.527 0.001 0.000 0.295 55 F C 2.753 178.641 175.800 0.146 0.000 1.197 55 F CA 2.262 60.367 58.000 0.176 0.000 1.165 55 F CB -1.113 37.937 39.000 0.082 0.000 0.970 55 F HN 0.082 nan 8.300 nan 0.000 0.488 56 S N -0.037 115.647 115.700 -0.027 0.000 2.423 56 S HA -0.300 4.171 4.470 0.001 0.000 0.238 56 S C 1.660 176.182 174.600 -0.130 0.000 1.028 56 S CA 1.463 59.557 58.200 -0.177 0.000 1.000 56 S CB -1.123 62.096 63.200 0.031 0.000 0.797 56 S HN 0.638 nan 8.310 nan 0.000 0.487 57 N N 0.613 119.287 118.700 -0.043 0.000 2.416 57 N HA 0.103 4.843 4.740 0.001 0.000 0.215 57 N C 0.087 175.555 175.510 -0.071 0.000 1.208 57 N CA 0.517 53.543 53.050 -0.040 0.000 0.834 57 N CB 0.025 38.513 38.487 0.002 0.000 1.072 57 N HN 0.506 nan 8.380 nan 0.000 0.472 58 T N -0.859 113.610 114.554 -0.142 0.000 3.265 58 T HA 0.207 4.557 4.350 0.001 0.000 0.263 58 T C 1.492 176.011 174.700 -0.301 0.000 0.862 58 T CA -0.278 61.702 62.100 -0.201 0.000 0.900 58 T CB 0.289 69.047 68.868 -0.183 0.000 1.260 58 T HN 0.026 nan 8.240 nan 0.000 0.547 59 I N 2.548 122.895 120.570 -0.371 0.000 2.454 59 I HA -0.077 4.094 4.170 0.001 0.000 0.254 59 I C 1.679 177.652 176.117 -0.240 0.000 1.156 59 I CA 1.600 62.679 61.300 -0.369 0.000 1.433 59 I CB -0.795 36.891 38.000 -0.524 0.000 1.082 59 I HN 0.257 nan 8.210 nan 0.000 0.432 60 D N 0.774 121.056 120.400 -0.197 0.000 2.078 60 D HA -0.164 4.476 4.640 0.001 0.000 0.193 60 D C 2.105 178.324 176.300 -0.135 0.000 0.990 60 D CA 1.152 55.071 54.000 -0.136 0.000 0.827 60 D CB -0.131 40.608 40.800 -0.102 0.000 0.975 60 D HN 0.329 nan 8.370 nan 0.000 0.451 61 E N 0.201 120.316 120.200 -0.142 0.000 2.048 61 E HA -0.196 4.155 4.350 0.001 0.000 0.202 61 E C 2.230 178.739 176.600 -0.152 0.000 1.021 61 E CA 0.836 57.156 56.400 -0.134 0.000 0.825 61 E CB -0.281 29.335 29.700 -0.140 0.000 0.756 61 E HN 0.277 nan 8.360 nan 0.000 0.454 62 L N 0.712 121.816 121.223 -0.198 0.000 2.353 62 L HA -0.136 4.205 4.340 0.001 0.000 0.220 62 L C 2.353 179.103 176.870 -0.201 0.000 1.133 62 L CA 0.441 55.156 54.840 -0.208 0.000 0.798 62 L CB -0.194 41.713 42.059 -0.253 0.000 0.922 62 L HN 0.068 nan 8.230 nan 0.000 0.445 63 S N -1.140 114.456 115.700 -0.174 0.000 2.404 63 S HA -0.091 4.379 4.470 0.001 0.000 0.223 63 S C 1.999 176.526 174.600 -0.122 0.000 1.040 63 S CA 1.152 59.259 58.200 -0.154 0.000 0.957 63 S CB 0.052 63.180 63.200 -0.121 0.000 0.826 63 S HN 0.357 nan 8.310 nan 0.000 0.491 64 T N 2.375 116.868 114.554 -0.102 0.000 2.607 64 T HA -0.191 4.160 4.350 0.001 0.000 0.267 64 T C 1.638 176.293 174.700 -0.074 0.000 1.049 64 T CA 1.607 63.661 62.100 -0.076 0.000 1.162 64 T CB -0.638 68.189 68.868 -0.068 0.000 0.863 64 T HN 0.367 nan 8.240 nan 0.000 0.424 65 D N 0.604 120.951 120.400 -0.088 0.000 2.104 65 D HA -0.093 4.547 4.640 0.001 0.000 0.194 65 D C 2.175 178.426 176.300 -0.082 0.000 0.994 65 D CA 1.030 54.983 54.000 -0.077 0.000 0.830 65 D CB -0.222 40.527 40.800 -0.085 0.000 0.959 65 D HN 0.349 nan 8.370 nan 0.000 0.452 66 I N 0.812 121.298 120.570 -0.139 0.000 2.399 66 I HA -0.278 3.893 4.170 0.001 0.000 0.254 66 I C 2.351 178.437 176.117 -0.052 0.000 1.146 66 I CA 0.602 61.803 61.300 -0.165 0.000 1.412 66 I CB -0.066 37.697 38.000 -0.395 0.000 1.076 66 I HN 0.107 nan 8.210 nan 0.000 0.432 67 I N 0.070 120.611 120.570 -0.048 0.000 2.235 67 I HA -0.250 3.920 4.170 0.001 0.000 0.241 67 I C 2.365 178.482 176.117 0.000 0.000 1.085 67 I CA 1.150 62.444 61.300 -0.010 0.000 1.378 67 I CB -0.330 37.658 38.000 -0.019 0.000 1.076 67 I HN 0.137 nan 8.210 nan 0.000 0.415 68 L N 0.450 121.665 121.223 -0.013 0.000 2.042 68 L HA -0.217 4.123 4.340 0.001 0.000 0.210 68 L C 2.667 179.540 176.870 0.005 0.000 1.076 68 L CA 1.203 56.039 54.840 -0.007 0.000 0.749 68 L CB -0.842 41.207 42.059 -0.016 0.000 0.893 68 L HN 0.201 nan 8.230 nan 0.000 0.432 69 K N 0.114 120.517 120.400 0.007 0.000 2.044 69 K HA -0.158 4.163 4.320 0.001 0.000 0.210 69 K C 2.147 178.773 176.600 0.043 0.000 1.049 69 K CA 2.028 58.331 56.287 0.025 0.000 0.927 69 K CB -0.640 31.883 32.500 0.038 0.000 0.713 69 K HN 0.312 nan 8.250 nan 0.000 0.443 70 T N 0.818 115.405 114.554 0.056 0.000 2.684 70 T HA -0.197 4.154 4.350 0.001 0.000 0.267 70 T C 1.952 176.674 174.700 0.036 0.000 1.036 70 T CA 1.913 64.050 62.100 0.062 0.000 1.148 70 T CB -0.181 68.731 68.868 0.073 0.000 0.863 70 T HN 0.390 nan 8.240 nan 0.000 0.436 71 R N 1.039 121.554 120.500 0.025 0.000 2.081 71 R HA -0.104 4.236 4.340 0.001 0.000 0.235 71 R C 2.356 178.664 176.300 0.014 0.000 1.131 71 R CA 1.560 57.669 56.100 0.016 0.000 0.960 71 R CB -0.237 30.069 30.300 0.010 0.000 0.856 71 R HN 0.478 nan 8.270 nan 0.000 0.436 72 Q N 0.144 119.952 119.800 0.014 0.000 2.167 72 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 72 Q C 2.119 178.127 176.000 0.014 0.000 0.970 72 Q CA 0.981 56.791 55.803 0.011 0.000 0.855 72 Q CB 0.042 28.786 28.738 0.010 0.000 0.911 72 Q HN 0.403 nan 8.270 nan 0.000 0.438 73 I N 1.539 122.121 120.570 0.020 0.000 2.163 73 I HA -0.250 3.920 4.170 0.001 0.000 0.240 73 I C 1.884 178.009 176.117 0.014 0.000 1.081 73 I CA 1.183 62.495 61.300 0.019 0.000 1.353 73 I CB -1.267 36.749 38.000 0.027 0.000 1.054 73 I HN 0.270 nan 8.210 nan 0.000 0.407 74 N N 1.162 119.871 118.700 0.014 0.000 2.272 74 N HA -0.193 4.548 4.740 0.001 0.000 0.185 74 N C 1.776 177.291 175.510 0.008 0.000 1.014 74 N CA 1.144 54.200 53.050 0.010 0.000 0.870 74 N CB -0.072 38.421 38.487 0.011 0.000 0.975 74 N HN 0.473 nan 8.380 nan 0.000 0.433 75 K N 0.758 121.162 120.400 0.008 0.000 2.007 75 K HA 0.022 4.343 4.320 0.001 0.000 0.206 75 K C 2.221 178.824 176.600 0.005 0.000 1.047 75 K CA 0.615 56.905 56.287 0.006 0.000 0.937 75 K CB -0.198 32.305 32.500 0.005 0.000 0.718 75 K HN 0.074 nan 8.250 nan 0.000 0.438 76 L N 1.127 122.353 121.223 0.006 0.000 2.021 76 L HA -0.262 4.079 4.340 0.001 0.000 0.215 76 L C 2.393 179.265 176.870 0.004 0.000 1.074 76 L CA 1.431 56.274 54.840 0.005 0.000 0.760 76 L CB -0.672 41.391 42.059 0.006 0.000 0.889 76 L HN 0.226 nan 8.230 nan 0.000 0.433 77 I N -0.301 120.272 120.570 0.004 0.000 2.264 77 I HA -0.297 3.873 4.170 0.001 0.000 0.248 77 I C 2.025 178.143 176.117 0.002 0.000 1.111 77 I CA 1.175 62.477 61.300 0.003 0.000 1.382 77 I CB -0.511 37.491 38.000 0.003 0.000 1.060 77 I HN 0.285 nan 8.210 nan 0.000 0.418 78 D N 0.456 120.857 120.400 0.003 0.000 2.178 78 D HA -0.129 4.511 4.640 0.001 0.000 0.202 78 D C 2.240 178.541 176.300 0.002 0.000 0.974 78 D CA 1.694 55.695 54.000 0.002 0.000 0.841 78 D CB -0.074 40.728 40.800 0.003 0.000 0.953 78 D HN 0.351 nan 8.370 nan 0.000 0.478 79 S N -0.435 115.266 115.700 0.002 0.000 2.575 79 S HA 0.087 4.558 4.470 0.001 0.000 0.215 79 S C 0.879 175.480 174.600 0.001 0.000 0.966 79 S CA -0.431 57.770 58.200 0.002 0.000 0.911 79 S CB -0.261 62.940 63.200 0.002 0.000 0.780 79 S HN 0.106 nan 8.310 nan 0.000 0.514 80 L N 3.759 124.982 121.223 0.001 0.000 2.601 80 L HA 0.162 4.503 4.340 0.001 0.000 0.277 80 L C -1.793 175.078 176.870 0.001 0.000 1.219 80 L CA -1.157 53.684 54.840 0.001 0.000 0.915 80 L CB 0.338 42.397 42.059 0.001 0.000 1.160 80 L HN 0.244 nan 8.230 nan 0.000 0.494 81 P HA 0.038 nan 4.420 nan 0.000 0.271 81 P C 0.507 177.807 177.300 0.000 0.000 1.218 81 P CA 0.214 63.315 63.100 0.000 0.000 0.780 81 P CB 0.852 32.552 31.700 0.001 0.000 0.901 82 G N 1.296 110.096 108.800 0.000 0.000 2.203 82 G HA2 -0.293 3.667 3.960 0.001 0.000 0.263 82 G HA3 -0.293 3.667 3.960 0.001 0.000 0.263 82 G C 0.695 175.595 174.900 -0.000 0.000 1.012 82 G CA 0.181 45.281 45.100 -0.000 0.000 0.749 82 G HN 0.521 nan 8.290 nan 0.000 0.512 83 V N -0.319 119.595 119.914 -0.000 0.000 2.488 83 V HA -0.030 4.091 4.120 0.001 0.000 0.246 83 V C 2.315 178.409 176.094 -0.000 0.000 1.046 83 V CA 2.634 64.934 62.300 -0.000 0.000 1.053 83 V CB -0.137 31.686 31.823 -0.000 0.000 0.679 83 V HN 0.518 nan 8.190 nan 0.000 0.458 84 D N 0.147 120.546 120.400 -0.000 0.000 2.137 84 D HA -0.012 4.629 4.640 0.001 0.000 0.202 84 D C 1.000 177.300 176.300 -0.000 0.000 0.970 84 D CA 0.809 54.809 54.000 -0.000 0.000 0.837 84 D CB -0.107 40.693 40.800 0.000 0.000 0.981 84 D HN 0.391 nan 8.370 nan 0.000 0.475 85 V N 2.229 122.143 119.914 -0.000 0.000 2.811 85 V HA 0.073 4.194 4.120 0.001 0.000 0.302 85 V C 0.964 177.057 176.094 -0.001 0.000 1.063 85 V CA -0.440 61.860 62.300 -0.000 0.000 1.088 85 V CB 1.456 33.279 31.823 -0.000 0.000 0.982 85 V HN 0.189 nan 8.190 nan 0.000 0.485 86 S N 3.437 119.137 115.700 -0.001 0.000 2.681 86 S HA 0.567 5.038 4.470 0.001 0.000 0.270 86 S C 1.205 175.804 174.600 -0.001 0.000 1.209 86 S CA -0.066 58.133 58.200 -0.001 0.000 0.988 86 S CB 1.458 64.658 63.200 -0.001 0.000 1.006 86 S HN 1.005 nan 8.310 nan 0.000 0.558 87 A N 0.239 123.059 122.820 -0.001 0.000 1.930 87 A HA -0.026 4.294 4.320 0.001 0.000 0.217 87 A C 2.115 179.698 177.584 -0.001 0.000 1.175 87 A CA 1.343 53.380 52.037 -0.001 0.000 0.627 87 A CB -1.000 18.000 19.000 -0.001 0.000 0.815 87 A HN 0.926 nan 8.150 nan 0.000 0.443 88 E N -0.674 119.525 120.200 -0.001 0.000 2.028 88 E HA -0.217 4.134 4.350 0.001 0.000 0.191 88 E C 2.080 178.679 176.600 -0.000 0.000 0.988 88 E CA 1.192 57.592 56.400 -0.001 0.000 0.799 88 E CB -0.185 29.514 29.700 -0.001 0.000 0.755 88 E HN 0.779 nan 8.360 nan 0.000 0.447 89 E N 0.764 120.964 120.200 -0.000 0.000 2.130 89 E HA -0.290 4.060 4.350 0.001 0.000 0.196 89 E C 2.044 178.644 176.600 -0.000 0.000 0.998 89 E CA 1.440 57.840 56.400 -0.000 0.000 0.806 89 E CB 0.089 29.789 29.700 -0.000 0.000 0.738 89 E HN 0.283 nan 8.360 nan 0.000 0.459 90 Q N 0.088 119.888 119.800 -0.000 0.000 2.046 90 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 90 Q C 2.522 178.522 176.000 -0.000 0.000 0.975 90 Q CA 1.394 57.197 55.803 -0.000 0.000 0.836 90 Q CB -0.112 28.626 28.738 -0.000 0.000 0.896 90 Q HN 0.364 nan 8.270 nan 0.000 0.428 91 L N 0.770 121.993 121.223 -0.000 0.000 2.012 91 L HA -0.197 4.144 4.340 0.001 0.000 0.210 91 L C 2.129 178.999 176.870 -0.000 0.000 1.073 91 L CA 1.461 56.301 54.840 -0.000 0.000 0.748 91 L CB -0.441 41.618 42.059 -0.000 0.000 0.891 91 L HN 0.270 nan 8.230 nan 0.000 0.431 92 R N -0.007 120.493 120.500 -0.000 0.000 2.823 92 R HA -0.031 4.309 4.340 0.001 0.000 0.250 92 R C 1.280 177.580 176.300 -0.000 0.000 1.332 92 R CA 0.375 56.475 56.100 -0.000 0.000 1.259 92 R CB -0.001 30.298 30.300 -0.000 0.000 1.225 92 R HN 0.079 nan 8.270 nan 0.000 0.545 93 K N 0.411 120.811 120.400 -0.000 0.000 2.511 93 K HA 0.290 4.611 4.320 0.001 0.000 0.206 93 K C 1.251 177.851 176.600 0.000 0.000 1.333 93 K CA 0.264 56.551 56.287 -0.000 0.000 0.957 93 K CB 0.248 32.748 32.500 -0.000 0.000 1.172 93 K HN 0.238 nan 8.250 nan 0.000 0.547 94 I N 0.934 121.504 120.570 -0.000 0.000 2.406 94 I HA -0.127 4.043 4.170 0.001 0.000 0.249 94 I C 1.231 177.348 176.117 0.000 0.000 1.122 94 I CA 1.154 62.454 61.300 -0.000 0.000 1.431 94 I CB -0.101 37.899 38.000 -0.000 0.000 1.087 94 I HN 0.190 nan 8.210 nan 0.000 0.424 95 D N 0.923 121.323 120.400 -0.000 0.000 2.075 95 D HA -0.195 4.446 4.640 0.001 0.000 0.196 95 D C 1.994 178.294 176.300 0.000 0.000 0.985 95 D CA 1.145 55.145 54.000 -0.000 0.000 0.834 95 D CB -0.119 40.681 40.800 -0.000 0.000 0.987 95 D HN 0.044 nan 8.370 nan 0.000 0.452 96 M N 0.349 119.949 119.600 0.000 0.000 2.851 96 M HA -0.096 4.385 4.480 0.001 0.000 0.229 96 M C 0.342 176.642 176.300 0.000 0.000 1.001 96 M CA 0.657 55.958 55.300 0.000 0.000 1.084 96 M CB -0.006 32.594 32.600 0.000 0.000 1.494 96 M HN 0.130 nan 8.290 nan 0.000 0.563 97 L N -2.072 119.151 121.223 0.000 0.000 2.691 97 L HA -0.005 4.336 4.340 0.001 0.000 0.185 97 L C 2.086 178.956 176.870 0.000 0.000 1.081 97 L CA -0.028 54.812 54.840 0.000 0.000 0.865 97 L CB -0.369 41.690 42.059 0.000 0.000 1.370 97 L HN 0.153 nan 8.230 nan 0.000 0.488 98 Q N 0.751 120.551 119.800 0.000 0.000 2.173 98 Q HA -0.227 4.113 4.340 0.001 0.000 0.208 98 Q C 1.709 177.709 176.000 0.000 0.000 0.989 98 Q CA 1.279 57.082 55.803 0.000 0.000 0.872 98 Q CB -0.090 28.648 28.738 0.000 0.000 0.909 98 Q HN 0.344 nan 8.270 nan 0.000 0.420 99 K N 1.506 121.906 120.400 0.000 0.000 1.969 99 K HA -0.082 4.238 4.320 0.001 0.000 0.220 99 K C 1.847 178.447 176.600 0.000 0.000 1.040 99 K CA 0.989 57.276 56.287 0.000 0.000 0.981 99 K CB -0.722 31.779 32.500 0.000 0.000 0.746 99 K HN 0.123 nan 8.250 nan 0.000 0.444 100 K N 1.045 121.445 120.400 0.000 0.000 2.248 100 K HA -0.215 4.106 4.320 0.001 0.000 0.208 100 K C 2.264 178.864 176.600 0.000 0.000 1.044 100 K CA 1.386 57.673 56.287 0.000 0.000 0.933 100 K CB -0.454 32.046 32.500 0.000 0.000 0.723 100 K HN 0.147 nan 8.250 nan 0.000 0.475 101 L N 0.128 121.351 121.223 0.000 0.000 1.961 101 L HA -0.205 4.135 4.340 0.001 0.000 0.210 101 L C 2.477 179.347 176.870 0.000 0.000 1.072 101 L CA 1.128 55.968 54.840 0.000 0.000 0.749 101 L CB -0.587 41.472 42.059 0.000 0.000 0.889 101 L HN 0.042 nan 8.230 nan 0.000 0.432 102 V N 0.080 119.994 119.914 0.000 0.000 2.324 102 V HA -0.370 3.750 4.120 0.001 0.000 0.250 102 V C 2.516 178.610 176.094 0.000 0.000 1.060 102 V CA 2.342 64.642 62.300 0.000 0.000 1.042 102 V CB -0.321 31.502 31.823 0.000 0.000 0.650 102 V HN 0.542 nan 8.190 nan 0.000 0.450 103 E N -0.808 119.392 120.200 0.000 0.000 2.077 103 E HA -0.189 4.161 4.350 0.001 0.000 0.193 103 E C 2.137 178.737 176.600 0.001 0.000 0.989 103 E CA 1.831 58.231 56.400 0.001 0.000 0.800 103 E CB -0.008 29.693 29.700 0.001 0.000 0.746 103 E HN 0.520 nan 8.360 nan 0.000 0.452 104 V N 0.923 120.838 119.914 0.001 0.000 2.453 104 V HA -0.188 3.933 4.120 0.001 0.000 0.247 104 V C 2.342 178.436 176.094 0.001 0.000 1.048 104 V CA 1.977 64.277 62.300 0.001 0.000 1.049 104 V CB -0.408 31.415 31.823 0.001 0.000 0.672 104 V HN 0.271 nan 8.190 nan 0.000 0.457 105 E N 0.956 121.156 120.200 0.001 0.000 2.150 105 E HA -0.222 4.129 4.350 0.001 0.000 0.193 105 E C 1.491 178.092 176.600 0.001 0.000 0.985 105 E CA 1.244 57.645 56.400 0.001 0.000 0.814 105 E CB -0.387 29.313 29.700 0.001 0.000 0.752 105 E HN 0.567 nan 8.360 nan 0.000 0.466 106 D N -0.444 119.956 120.400 0.001 0.000 2.395 106 D HA -0.044 4.596 4.640 0.001 0.000 0.250 106 D C 0.643 176.944 176.300 0.001 0.000 1.203 106 D CA 0.728 54.728 54.000 0.001 0.000 0.872 106 D CB -0.103 40.698 40.800 0.000 0.000 0.941 106 D HN 0.564 nan 8.370 nan 0.000 0.504 107 E N -1.744 118.457 120.200 0.001 0.000 2.560 107 E HA -0.017 4.334 4.350 0.001 0.000 0.190 107 E C 1.404 178.005 176.600 0.002 0.000 0.956 107 E CA -0.373 56.028 56.400 0.001 0.000 1.515 107 E CB -0.332 29.369 29.700 0.001 0.000 1.930 107 E HN 0.006 nan 8.360 nan 0.000 0.939 108 K N 1.561 121.962 120.400 0.001 0.000 2.155 108 K HA 0.048 4.369 4.320 0.001 0.000 0.203 108 K C 1.849 178.450 176.600 0.002 0.000 1.052 108 K CA 1.060 57.347 56.287 0.001 0.000 0.948 108 K CB 0.058 32.559 32.500 0.001 0.000 0.728 108 K HN 0.219 nan 8.250 nan 0.000 0.448 109 I N 1.272 121.843 120.570 0.001 0.000 2.110 109 I HA -0.259 3.912 4.170 0.001 0.000 0.236 109 I C 2.372 178.490 176.117 0.002 0.000 1.068 109 I CA 1.044 62.344 61.300 0.001 0.000 1.333 109 I CB -0.471 37.529 38.000 0.001 0.000 1.054 109 I HN 0.208 nan 8.210 nan 0.000 0.402 110 E N 1.201 121.402 120.200 0.002 0.000 2.063 110 E HA -0.360 3.990 4.350 0.001 0.000 0.221 110 E C 2.233 178.835 176.600 0.003 0.000 1.052 110 E CA 2.005 58.407 56.400 0.002 0.000 0.891 110 E CB -0.710 28.992 29.700 0.002 0.000 0.792 110 E HN 0.513 nan 8.360 nan 0.000 0.482 111 A N 1.138 123.960 122.820 0.003 0.000 1.929 111 A HA -0.278 4.043 4.320 0.001 0.000 0.221 111 A C 2.435 180.022 177.584 0.004 0.000 1.211 111 A CA 2.337 54.376 52.037 0.004 0.000 0.657 111 A CB -1.031 17.971 19.000 0.003 0.000 0.827 111 A HN 0.315 nan 8.150 nan 0.000 0.462 112 I N -1.029 119.543 120.570 0.003 0.000 2.142 112 I HA -0.303 3.868 4.170 0.001 0.000 0.240 112 I C 2.574 178.693 176.117 0.004 0.000 1.078 112 I CA 2.007 63.309 61.300 0.003 0.000 1.343 112 I CB -0.378 37.623 38.000 0.002 0.000 1.046 112 I HN 0.325 nan 8.210 nan 0.000 0.405 113 K N 0.925 121.328 120.400 0.004 0.000 2.034 113 K HA -0.253 4.068 4.320 0.001 0.000 0.214 113 K C 2.104 178.708 176.600 0.007 0.000 1.051 113 K CA 1.825 58.114 56.287 0.004 0.000 0.931 113 K CB -0.187 32.314 32.500 0.003 0.000 0.715 113 K HN 0.246 nan 8.250 nan 0.000 0.446 114 K N 0.812 121.216 120.400 0.007 0.000 2.032 114 K HA -0.218 4.103 4.320 0.001 0.000 0.209 114 K C 2.212 178.820 176.600 0.014 0.000 1.048 114 K CA 1.537 57.830 56.287 0.011 0.000 0.927 114 K CB -0.135 32.371 32.500 0.010 0.000 0.712 114 K HN 0.121 nan 8.250 nan 0.000 0.441 115 K N 1.120 121.526 120.400 0.010 0.000 2.057 115 K HA -0.186 4.134 4.320 0.001 0.000 0.207 115 K C 1.982 178.589 176.600 0.012 0.000 1.049 115 K CA 1.312 57.605 56.287 0.010 0.000 0.931 115 K CB 0.136 32.639 32.500 0.006 0.000 0.714 115 K HN 0.007 nan 8.250 nan 0.000 0.440 116 E N 1.225 121.431 120.200 0.010 0.000 2.031 116 E HA -0.223 4.128 4.350 0.001 0.000 0.193 116 E C 1.912 178.522 176.600 0.017 0.000 0.994 116 E CA 1.309 57.715 56.400 0.010 0.000 0.800 116 E CB -0.124 29.580 29.700 0.006 0.000 0.752 116 E HN 0.341 nan 8.360 nan 0.000 0.447 117 K N 0.615 121.026 120.400 0.018 0.000 2.020 117 K HA -0.200 4.120 4.320 0.001 0.000 0.212 117 K C 2.277 178.909 176.600 0.054 0.000 1.050 117 K CA 1.459 57.761 56.287 0.025 0.000 0.929 117 K CB -0.358 32.154 32.500 0.019 0.000 0.714 117 K HN 0.039 nan 8.250 nan 0.000 0.443 118 L N 1.337 122.592 121.223 0.055 0.000 2.042 118 L HA -0.156 4.184 4.340 0.001 0.000 0.210 118 L C 2.120 179.024 176.870 0.057 0.000 1.076 118 L CA 1.531 56.413 54.840 0.070 0.000 0.749 118 L CB -0.758 41.320 42.059 0.031 0.000 0.893 118 L HN 0.385 nan 8.230 nan 0.000 0.432 119 L N -0.319 120.923 121.223 0.032 0.000 2.012 119 L HA -0.232 4.108 4.340 0.001 0.000 0.210 119 L C 2.705 179.593 176.870 0.031 0.000 1.073 119 L CA 1.806 56.658 54.840 0.019 0.000 0.748 119 L CB -0.577 41.489 42.059 0.011 0.000 0.891 119 L HN 0.257 nan 8.230 nan 0.000 0.431 120 R N -1.541 118.982 120.500 0.038 0.000 2.103 120 R HA -0.270 4.071 4.340 0.001 0.000 0.234 120 R C 2.406 178.750 176.300 0.072 0.000 1.132 120 R CA 1.669 57.789 56.100 0.034 0.000 0.925 120 R CB -1.052 29.260 30.300 0.019 0.000 0.842 120 R HN 0.504 nan 8.270 nan 0.000 0.430 121 H N 0.844 119.894 119.070 -0.033 0.000 2.297 121 H HA -0.180 4.376 4.556 0.001 0.000 0.289 121 H C 1.855 177.149 175.328 -0.057 0.000 1.105 121 H CA 2.258 58.282 56.048 -0.040 0.000 1.219 121 H CB -0.505 29.241 29.762 -0.028 0.000 1.351 121 H HN 0.039 nan 8.280 nan 0.000 0.481 122 V N 1.127 121.066 119.914 0.041 0.000 2.216 122 V HA -0.246 3.875 4.120 0.001 0.000 0.243 122 V C 2.403 178.470 176.094 -0.044 0.000 1.044 122 V CA 2.167 64.431 62.300 -0.059 0.000 0.995 122 V CB -0.735 31.054 31.823 -0.057 0.000 0.633 122 V HN 0.370 nan 8.190 nan 0.000 0.446 123 D N 0.103 120.489 120.400 -0.023 0.000 2.254 123 D HA -0.209 4.432 4.640 0.001 0.000 0.201 123 D C 2.353 178.617 176.300 -0.059 0.000 0.998 123 D CA 1.874 55.852 54.000 -0.036 0.000 0.885 123 D CB -0.242 40.547 40.800 -0.017 0.000 0.915 123 D HN 0.496 nan 8.370 nan 0.000 0.460 124 S N -0.033 115.645 115.700 -0.035 0.000 2.353 124 S HA -0.136 4.334 4.470 0.001 0.000 0.222 124 S C 2.168 176.681 174.600 -0.145 0.000 1.035 124 S CA 0.853 59.021 58.200 -0.054 0.000 1.025 124 S CB -0.239 62.960 63.200 -0.002 0.000 0.902 124 S HN 0.227 nan 8.310 nan 0.000 0.440 125 L N 0.971 122.067 121.223 -0.211 0.000 1.994 125 L HA -0.061 4.280 4.340 0.001 0.000 0.208 125 L C 2.479 178.884 176.870 -0.774 0.000 1.071 125 L CA 1.446 55.961 54.840 -0.542 0.000 0.745 125 L CB -0.740 41.001 42.059 -0.529 0.000 0.892 125 L HN 0.337 nan 8.230 nan 0.000 0.431 126 I N -0.132 120.186 120.570 -0.421 0.000 2.530 126 I HA -0.267 3.904 4.170 0.001 0.000 0.257 126 I C 2.365 178.409 176.117 -0.122 0.000 1.179 126 I CA 1.199 62.374 61.300 -0.209 0.000 1.440 126 I CB -0.321 37.647 38.000 -0.052 0.000 1.087 126 I HN 0.368 nan 8.210 nan 0.000 0.440 127 E N 0.612 120.725 120.200 -0.144 0.000 2.076 127 E HA -0.172 4.179 4.350 0.001 0.000 0.190 127 E C 1.625 178.195 176.600 -0.050 0.000 0.979 127 E CA 0.949 57.309 56.400 -0.068 0.000 0.807 127 E CB 0.044 29.709 29.700 -0.059 0.000 0.761 127 E HN 0.467 nan 8.360 nan 0.000 0.454 128 D N 0.669 120.995 120.400 -0.124 0.000 2.144 128 D HA -0.129 4.512 4.640 0.001 0.000 0.200 128 D C 0.981 177.374 176.300 0.155 0.000 0.978 128 D CA 0.819 54.801 54.000 -0.029 0.000 0.833 128 D CB -0.274 40.477 40.800 -0.083 0.000 0.961 128 D HN 0.214 nan 8.370 nan 0.000 0.470 129 F N 1.277 121.233 119.950 0.010 0.000 2.707 129 F HA 0.032 4.560 4.527 0.001 0.000 0.301 129 F C 0.471 176.274 175.800 0.005 0.000 1.314 129 F CA -0.628 57.376 58.000 0.007 0.000 1.443 129 F CB -0.173 38.830 39.000 0.006 0.000 1.124 129 F HN -0.279 nan 8.300 nan 0.000 0.521 130 V N 0.000 120.021 119.914 0.178 0.000 2.409 130 V HA 0.000 4.121 4.120 0.001 0.000 0.244 130 V CA 0.000 62.359 62.300 0.099 0.000 1.235 130 V CB 0.000 31.865 31.823 0.070 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556