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 1l2h_1_A DATA FIRST_RESID 4 DATA SEQUENCE RSLNCTLRDS QQKSLVMSGP YELKALHLQG QDMEQQVVWS MSFVQGEESN DATA SEQUENCE XKIPVALGLK EKNLYLSCVL KDDKPTLQLE SVDPKNYPKK KMEKRFVFNK DATA SEQUENCE IEINNKLEFE SAQFPNFYIS TSQAENMPVF LGXXXXGQDI TDFTMQFVS 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.497 176.300 0.328 0.000 0.893 4 R CA 0.000 56.211 56.100 0.185 0.000 0.921 4 R CB 0.000 30.378 30.300 0.130 0.000 0.687 5 S N 1.992 117.875 115.700 0.304 0.000 2.596 5 S HA 0.752 5.221 4.470 -0.000 0.000 0.270 5 S C -1.289 173.516 174.600 0.341 0.000 1.155 5 S CA -0.990 57.424 58.200 0.357 0.000 0.827 5 S CB 1.835 65.161 63.200 0.209 0.000 1.130 5 S HN 0.372 nan 8.310 nan 0.000 0.467 6 L N 1.555 122.987 121.223 0.349 0.000 2.381 6 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 6 L C -0.764 176.225 176.870 0.197 0.000 0.997 6 L CA -0.940 54.086 54.840 0.311 0.000 0.818 6 L CB 1.951 44.258 42.059 0.413 0.000 1.310 6 L HN 0.653 nan 8.230 nan 0.000 0.416 7 N N 1.998 120.812 118.700 0.190 0.000 2.426 7 N HA 0.592 5.332 4.740 -0.000 0.000 0.275 7 N C -0.828 174.742 175.510 0.100 0.000 1.019 7 N CA -0.280 52.847 53.050 0.129 0.000 0.941 7 N CB 1.823 40.379 38.487 0.115 0.000 1.123 7 N HN 0.712 nan 8.380 nan 0.000 0.486 8 C N -0.728 118.614 119.300 0.070 0.000 3.321 8 C HA 0.765 5.225 4.460 -0.000 0.000 0.329 8 C C 0.101 175.157 174.990 0.110 0.000 1.394 8 C CA -0.989 58.031 59.018 0.004 0.000 1.291 8 C CB 1.164 28.805 27.740 -0.163 0.000 1.606 8 C HN 0.704 nan 8.230 nan 0.000 0.463 9 T N -0.442 114.157 114.554 0.076 0.000 2.942 9 T HA 0.808 5.157 4.350 -0.000 0.000 0.289 9 T C -0.891 173.875 174.700 0.110 0.000 1.044 9 T CA -0.705 61.494 62.100 0.165 0.000 1.023 9 T CB 1.318 70.240 68.868 0.090 0.000 1.123 9 T HN 0.844 nan 8.240 nan 0.000 0.512 10 L N 0.931 122.251 121.223 0.162 0.000 2.365 10 L HA 0.665 5.005 4.340 -0.000 0.000 0.273 10 L C 0.197 177.178 176.870 0.185 0.000 1.000 10 L CA -0.955 53.939 54.840 0.090 0.000 0.819 10 L CB 2.112 44.082 42.059 -0.148 0.000 1.284 10 L HN 0.579 nan 8.230 nan 0.000 0.418 11 R N 0.809 121.442 120.500 0.221 0.000 2.750 11 R HA 0.356 4.696 4.340 -0.000 0.000 0.281 11 R C -1.232 175.179 176.300 0.185 0.000 0.972 11 R CA -0.977 55.234 56.100 0.185 0.000 0.912 11 R CB 2.427 32.774 30.300 0.078 0.000 1.187 11 R HN 0.702 nan 8.270 nan 0.000 0.464 12 D N 0.115 120.507 120.400 -0.012 0.000 2.393 12 D HA -0.057 4.583 4.640 -0.000 0.000 0.246 12 D C 0.863 177.010 176.300 -0.255 0.000 1.275 12 D CA -0.367 53.381 54.000 -0.421 0.000 0.979 12 D CB 0.542 41.048 40.800 -0.490 0.000 1.101 12 D HN 0.425 nan 8.370 nan 0.000 0.505 13 S N -1.384 114.126 115.700 -0.316 0.000 2.547 13 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 13 S C 1.113 175.652 174.600 -0.102 0.000 0.980 13 S CA 0.394 58.492 58.200 -0.170 0.000 0.941 13 S CB -0.333 62.766 63.200 -0.168 0.000 0.763 13 S HN 0.448 nan 8.310 nan 0.000 0.532 14 Q N 0.537 120.271 119.800 -0.109 0.000 2.222 14 Q HA 0.230 4.570 4.340 -0.000 0.000 0.206 14 Q C 0.005 175.971 176.000 -0.057 0.000 0.877 14 Q CA 0.030 55.810 55.803 -0.038 0.000 0.958 14 Q CB -0.029 28.702 28.738 -0.012 0.000 1.075 14 Q HN 0.549 nan 8.270 nan 0.000 0.483 15 Q N -0.511 119.242 119.800 -0.078 0.000 2.494 15 Q HA -0.198 4.142 4.340 -0.000 0.000 0.266 15 Q C -0.633 175.268 176.000 -0.164 0.000 1.053 15 Q CA 0.928 56.695 55.803 -0.060 0.000 1.029 15 Q CB -1.668 27.082 28.738 0.020 0.000 1.423 15 Q HN 0.398 nan 8.270 nan 0.000 0.516 16 K N 0.774 121.015 120.400 -0.266 0.000 2.276 16 K HA 0.406 4.725 4.320 -0.000 0.000 0.283 16 K C 0.372 176.924 176.600 -0.080 0.000 1.044 16 K CA -0.110 55.998 56.287 -0.298 0.000 0.944 16 K CB 0.937 33.253 32.500 -0.306 0.000 1.012 16 K HN -0.003 nan 8.250 nan 0.000 0.472 17 S N 2.263 117.936 115.700 -0.046 0.000 2.652 17 S HA 0.386 4.856 4.470 -0.000 0.000 0.270 17 S C 0.128 174.760 174.600 0.053 0.000 1.243 17 S CA -0.763 57.454 58.200 0.028 0.000 0.999 17 S CB 0.586 63.799 63.200 0.022 0.000 0.973 17 S HN 0.344 nan 8.310 nan 0.000 0.544 18 L N 2.226 123.503 121.223 0.091 0.000 2.296 18 L HA 0.724 5.063 4.340 -0.000 0.000 0.286 18 L C -0.425 176.469 176.870 0.040 0.000 1.023 18 L CA -0.819 54.085 54.840 0.108 0.000 0.812 18 L CB 1.214 43.400 42.059 0.211 0.000 1.223 18 L HN 0.453 nan 8.230 nan 0.000 0.421 19 V N 0.596 120.525 119.914 0.025 0.000 3.007 19 V HA 0.533 4.653 4.120 -0.000 0.000 0.311 19 V C -0.004 176.077 176.094 -0.021 0.000 1.120 19 V CA -1.111 61.176 62.300 -0.021 0.000 0.980 19 V CB 2.189 34.004 31.823 -0.013 0.000 1.033 19 V HN 0.628 nan 8.190 nan 0.000 0.429 20 M N 2.960 122.525 119.600 -0.059 0.000 2.260 20 M HA 0.196 4.676 4.480 -0.000 0.000 0.348 20 M C 0.496 176.781 176.300 -0.026 0.000 1.342 20 M CA 0.879 56.147 55.300 -0.054 0.000 1.040 20 M CB 0.373 32.918 32.600 -0.091 0.000 1.810 20 M HN 1.022 nan 8.290 nan 0.000 0.453 21 S N 2.908 118.604 115.700 -0.007 0.000 2.516 21 S HA 0.591 5.060 4.470 -0.000 0.000 0.268 21 S C 0.287 174.880 174.600 -0.011 0.000 1.251 21 S CA 0.387 58.589 58.200 0.003 0.000 1.153 21 S CB -0.249 62.970 63.200 0.032 0.000 1.009 21 S HN 1.188 nan 8.310 nan 0.000 0.479 22 G N 5.751 114.528 108.800 -0.039 0.000 2.750 22 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.228 22 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.228 22 G C -1.858 172.956 174.900 -0.143 0.000 1.367 22 G CA -0.203 44.855 45.100 -0.070 0.000 0.871 22 G HN 0.478 nan 8.290 nan 0.000 0.560 23 P HA 0.066 nan 4.420 nan 0.000 0.227 23 P C 0.622 177.545 177.300 -0.628 0.000 1.161 23 P CA 1.594 64.364 63.100 -0.550 0.000 0.788 23 P CB 0.035 31.197 31.700 -0.897 0.000 0.822 24 Y N -0.977 119.332 120.300 0.015 0.000 2.707 24 Y HA 0.363 4.912 4.550 -0.001 0.000 0.249 24 Y C 0.412 176.341 175.900 0.047 0.000 1.166 24 Y CA -0.688 57.431 58.100 0.032 0.000 1.184 24 Y CB 0.804 39.285 38.460 0.035 0.000 1.240 24 Y HN -0.076 nan 8.280 nan 0.000 0.547 25 E N 0.615 120.891 120.200 0.128 0.000 2.416 25 E HA 0.637 4.987 4.350 -0.000 0.000 0.273 25 E C -1.402 175.246 176.600 0.080 0.000 0.935 25 E CA -0.684 55.785 56.400 0.116 0.000 0.784 25 E CB 2.473 32.236 29.700 0.104 0.000 1.301 25 E HN 0.013 nan 8.360 nan 0.000 0.454 26 L N 0.800 122.084 121.223 0.101 0.000 2.333 26 L HA 0.638 4.978 4.340 -0.000 0.000 0.269 26 L C -0.319 176.610 176.870 0.099 0.000 1.010 26 L CA -0.796 54.100 54.840 0.093 0.000 0.818 26 L CB 1.621 43.761 42.059 0.134 0.000 1.306 26 L HN 0.264 nan 8.230 nan 0.000 0.430 27 K N 0.649 121.098 120.400 0.082 0.000 2.433 27 K HA 0.878 5.198 4.320 -0.000 0.000 0.252 27 K C -1.325 175.326 176.600 0.084 0.000 1.015 27 K CA -0.804 55.535 56.287 0.087 0.000 0.860 27 K CB 2.480 35.018 32.500 0.064 0.000 1.359 27 K HN 0.636 nan 8.250 nan 0.000 0.452 28 A N 1.685 124.556 122.820 0.084 0.000 2.355 28 A HA 0.763 5.083 4.320 -0.000 0.000 0.317 28 A C -1.448 176.156 177.584 0.033 0.000 1.094 28 A CA -0.597 51.477 52.037 0.062 0.000 0.764 28 A CB 0.486 19.528 19.000 0.070 0.000 1.230 28 A HN 0.441 nan 8.150 nan 0.000 0.448 29 L N -0.923 120.302 121.223 0.003 0.000 2.720 29 L HA 0.576 4.916 4.340 -0.000 0.000 0.261 29 L C -0.872 175.972 176.870 -0.044 0.000 1.046 29 L CA -1.355 53.490 54.840 0.008 0.000 0.886 29 L CB 0.043 42.138 42.059 0.060 0.000 1.493 29 L HN 0.604 nan 8.230 nan 0.000 0.407 30 H N 1.289 120.375 119.070 0.027 0.000 3.015 30 H HA 0.684 5.240 4.556 -0.000 0.000 0.268 30 H C -0.679 174.660 175.328 0.019 0.000 1.113 30 H CA 0.319 56.380 56.048 0.022 0.000 1.479 30 H CB 0.384 30.156 29.762 0.016 0.000 1.493 30 H HN 0.401 nan 8.280 nan 0.000 0.486 31 L N 3.479 124.757 121.223 0.092 0.000 2.322 31 L HA 0.466 4.806 4.340 -0.000 0.000 0.281 31 L C -0.178 176.729 176.870 0.062 0.000 1.014 31 L CA -0.550 54.328 54.840 0.063 0.000 0.815 31 L CB 1.745 43.825 42.059 0.035 0.000 1.247 31 L HN 0.584 nan 8.230 nan 0.000 0.421 32 Q N 1.393 121.224 119.800 0.052 0.000 2.456 32 Q HA 0.616 4.956 4.340 -0.000 0.000 0.284 32 Q C 0.080 176.098 176.000 0.029 0.000 1.061 32 Q CA 0.201 56.029 55.803 0.042 0.000 0.799 32 Q CB 2.682 31.447 28.738 0.046 0.000 1.445 32 Q HN 0.775 nan 8.270 nan 0.000 0.411 33 G N 1.651 110.466 108.800 0.025 0.000 2.552 33 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.265 33 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.265 33 G C 0.580 175.489 174.900 0.014 0.000 1.234 33 G CA 0.572 45.682 45.100 0.018 0.000 0.944 33 G HN 0.840 nan 8.290 nan 0.000 0.568 34 Q N -0.515 119.291 119.800 0.010 0.000 2.152 34 Q HA -0.140 4.199 4.340 -0.000 0.000 0.206 34 Q C 1.635 177.637 176.000 0.004 0.000 0.985 34 Q CA 2.241 58.047 55.803 0.006 0.000 0.863 34 Q CB -0.294 28.446 28.738 0.004 0.000 0.904 34 Q HN 0.576 nan 8.270 nan 0.000 0.422 35 D N 0.530 120.934 120.400 0.007 0.000 2.378 35 D HA -0.017 4.623 4.640 -0.000 0.000 0.222 35 D C 1.657 177.960 176.300 0.005 0.000 0.980 35 D CA 0.684 54.688 54.000 0.006 0.000 0.907 35 D CB -0.091 40.716 40.800 0.012 0.000 0.899 35 D HN 0.342 nan 8.370 nan 0.000 0.527 36 M N -0.017 119.588 119.600 0.008 0.000 2.374 36 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 36 M C 1.331 177.627 176.300 -0.006 0.000 1.067 36 M CA 0.897 56.201 55.300 0.007 0.000 1.103 36 M CB -0.017 32.592 32.600 0.013 0.000 1.402 36 M HN -0.079 nan 8.290 nan 0.000 0.444 37 E N 0.504 120.698 120.200 -0.010 0.000 2.409 37 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 37 E C 1.672 178.250 176.600 -0.036 0.000 1.024 37 E CA 0.770 57.157 56.400 -0.022 0.000 0.861 37 E CB -0.339 29.350 29.700 -0.019 0.000 0.788 37 E HN 0.595 nan 8.360 nan 0.000 0.521 38 Q N 0.499 120.280 119.800 -0.031 0.000 2.291 38 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 38 Q C 0.807 176.773 176.000 -0.058 0.000 0.976 38 Q CA 0.626 56.405 55.803 -0.040 0.000 0.875 38 Q CB 0.067 28.791 28.738 -0.024 0.000 0.927 38 Q HN 0.410 nan 8.270 nan 0.000 0.450 39 Q N -0.333 119.435 119.800 -0.053 0.000 2.340 39 Q HA 0.245 4.585 4.340 -0.000 0.000 0.249 39 Q C -0.488 175.428 176.000 -0.141 0.000 0.957 39 Q CA -0.467 55.297 55.803 -0.065 0.000 0.882 39 Q CB 1.018 29.740 28.738 -0.027 0.000 1.235 39 Q HN -0.135 nan 8.270 nan 0.000 0.439 40 V N 2.888 122.676 119.914 -0.210 0.000 2.655 40 V HA 0.049 4.169 4.120 -0.000 0.000 0.300 40 V C -0.007 175.782 176.094 -0.508 0.000 1.044 40 V CA -0.245 61.782 62.300 -0.456 0.000 1.095 40 V CB 1.128 32.499 31.823 -0.753 0.000 0.952 40 V HN 0.626 nan 8.190 nan 0.000 0.485 41 V N 5.151 124.767 119.914 -0.496 0.000 2.370 41 V HA 0.368 4.488 4.120 -0.000 0.000 0.279 41 V C -0.439 175.364 176.094 -0.485 0.000 1.029 41 V CA -0.721 61.363 62.300 -0.361 0.000 0.870 41 V CB 1.177 32.893 31.823 -0.178 0.000 0.984 41 V HN 0.881 nan 8.190 nan 0.000 0.451 42 W N 2.047 123.271 121.300 -0.126 0.000 2.449 42 W HA 0.576 5.236 4.660 -0.001 0.000 0.331 42 W C 0.340 176.790 176.519 -0.116 0.000 1.119 42 W CA -0.515 56.737 57.345 -0.155 0.000 1.240 42 W CB 1.156 30.495 29.460 -0.201 0.000 1.251 42 W HN 0.404 nan 8.180 nan 0.000 0.576 43 S N 3.373 119.149 115.700 0.127 0.000 2.461 43 S HA 0.331 4.800 4.470 -0.000 0.000 0.322 43 S C -0.435 174.210 174.600 0.075 0.000 1.063 43 S CA -0.741 57.510 58.200 0.085 0.000 1.120 43 S CB 0.482 63.709 63.200 0.044 0.000 0.968 43 S HN 0.516 nan 8.310 nan 0.000 0.467 44 M N 3.986 123.608 119.600 0.037 0.000 2.108 44 M HA 0.266 4.745 4.480 -0.000 0.000 0.347 44 M C -0.700 175.527 176.300 -0.121 0.000 1.326 44 M CA 0.060 55.301 55.300 -0.097 0.000 1.126 44 M CB 0.014 32.503 32.600 -0.185 0.000 1.606 44 M HN 0.451 nan 8.290 nan 0.000 0.462 45 S N 4.537 120.179 115.700 -0.097 0.000 2.578 45 S HA 0.552 5.022 4.470 -0.000 0.000 0.283 45 S C -0.883 173.589 174.600 -0.213 0.000 1.195 45 S CA -0.490 57.702 58.200 -0.014 0.000 1.050 45 S CB 0.805 64.075 63.200 0.116 0.000 1.012 45 S HN 0.567 nan 8.310 nan 0.000 0.511 46 F N 2.453 122.461 119.950 0.097 0.000 2.350 46 F HA 0.421 4.948 4.527 -0.000 0.000 0.365 46 F C 0.596 176.438 175.800 0.070 0.000 1.122 46 F CA -0.660 57.391 58.000 0.085 0.000 1.139 46 F CB 0.606 39.650 39.000 0.074 0.000 1.220 46 F HN 0.342 nan 8.300 nan 0.000 0.499 47 V N 0.156 120.156 119.914 0.144 0.000 3.234 47 V HA 0.579 4.699 4.120 -0.000 0.000 0.317 47 V C -0.199 175.948 176.094 0.088 0.000 1.147 47 V CA -1.131 61.229 62.300 0.100 0.000 1.037 47 V CB 1.298 33.161 31.823 0.065 0.000 1.148 47 V HN 0.457 nan 8.190 nan 0.000 0.455 48 Q N 0.869 120.703 119.800 0.055 0.000 2.373 48 Q HA 0.676 5.016 4.340 -0.000 0.000 0.255 48 Q C 0.274 176.294 176.000 0.033 0.000 0.980 48 Q CA 0.785 56.613 55.803 0.042 0.000 0.882 48 Q CB 0.987 29.739 28.738 0.023 0.000 1.249 48 Q HN 1.491 nan 8.270 nan 0.000 0.438 49 G N 0.446 109.264 108.800 0.030 0.000 2.350 49 G HA2 0.006 3.966 3.960 -0.000 0.000 0.304 49 G HA3 0.006 3.966 3.960 -0.000 0.000 0.304 49 G C -1.467 173.448 174.900 0.024 0.000 1.421 49 G CA -0.926 44.185 45.100 0.018 0.000 0.934 49 G HN 0.551 nan 8.290 nan 0.000 0.632 50 E N -0.261 119.947 120.200 0.014 0.000 2.415 50 E HA 0.415 4.765 4.350 -0.000 0.000 0.262 50 E C -0.070 176.548 176.600 0.030 0.000 1.038 50 E CA 0.212 56.623 56.400 0.017 0.000 0.921 50 E CB 0.851 30.556 29.700 0.009 0.000 0.950 50 E HN 0.533 nan 8.360 nan 0.000 0.438 51 E N 1.795 122.015 120.200 0.034 0.000 2.446 51 E HA 0.434 4.784 4.350 -0.000 0.000 0.276 51 E C -1.602 175.020 176.600 0.037 0.000 0.969 51 E CA -0.688 55.739 56.400 0.045 0.000 0.800 51 E CB 1.707 31.442 29.700 0.059 0.000 1.341 51 E HN 0.560 nan 8.360 nan 0.000 0.460 52 S N 1.278 117.002 115.700 0.040 0.000 2.688 52 S HA 0.484 4.954 4.470 -0.000 0.000 0.275 52 S C -0.634 173.986 174.600 0.034 0.000 1.175 52 S CA -0.993 57.226 58.200 0.032 0.000 0.818 52 S CB 0.949 64.165 63.200 0.027 0.000 1.157 52 S HN 0.504 nan 8.310 nan 0.000 0.482 56 I N 3.509 124.129 120.570 0.083 0.000 2.355 56 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 56 I C -2.425 173.766 176.117 0.124 0.000 0.999 56 I CA -2.651 58.729 61.300 0.133 0.000 1.163 56 I CB 1.204 39.333 38.000 0.215 0.000 1.316 56 I HN 0.185 nan 8.210 nan 0.000 0.454 57 P HA 0.222 nan 4.420 nan 0.000 0.276 57 P C -0.492 176.849 177.300 0.070 0.000 1.235 57 P CA -0.038 63.117 63.100 0.090 0.000 0.772 57 P CB 1.050 32.791 31.700 0.068 0.000 0.871 58 V N -0.008 119.943 119.914 0.062 0.000 3.130 58 V HA 0.970 5.090 4.120 -0.000 0.000 0.310 58 V C -1.048 175.105 176.094 0.099 0.000 1.158 58 V CA -1.553 60.722 62.300 -0.041 0.000 1.029 58 V CB 1.855 33.569 31.823 -0.181 0.000 1.057 58 V HN 0.570 nan 8.190 nan 0.000 0.436 59 A N 2.480 125.343 122.820 0.072 0.000 2.374 59 A HA 0.933 5.253 4.320 -0.000 0.000 0.317 59 A C -0.968 176.692 177.584 0.127 0.000 1.094 59 A CA -0.784 51.378 52.037 0.208 0.000 0.765 59 A CB 1.529 20.666 19.000 0.228 0.000 1.268 59 A HN 1.070 nan 8.150 nan 0.000 0.438 60 L N 2.419 123.730 121.223 0.146 0.000 2.353 60 L HA 0.593 4.933 4.340 -0.000 0.000 0.270 60 L C 0.492 177.450 176.870 0.146 0.000 1.003 60 L CA -0.320 54.479 54.840 -0.069 0.000 0.862 60 L CB 1.747 43.419 42.059 -0.645 0.000 1.221 60 L HN 0.844 nan 8.230 nan 0.000 0.430 61 G N 2.792 111.603 108.800 0.018 0.000 2.448 61 G HA2 0.618 4.578 3.960 -0.000 0.000 0.324 61 G HA3 0.618 4.578 3.960 -0.000 0.000 0.324 61 G C -0.837 173.966 174.900 -0.162 0.000 1.203 61 G CA -0.741 44.068 45.100 -0.485 0.000 0.954 61 G HN 0.225 nan 8.290 nan 0.000 0.480 62 L N 1.420 122.456 121.223 -0.313 0.000 2.499 62 L HA 0.124 4.463 4.340 -0.000 0.000 0.273 62 L C 1.251 177.960 176.870 -0.267 0.000 1.195 62 L CA 0.267 54.875 54.840 -0.385 0.000 0.882 62 L CB 0.549 42.377 42.059 -0.384 0.000 1.133 62 L HN 0.533 nan 8.230 nan 0.000 0.483 63 K N 4.017 124.286 120.400 -0.219 0.000 2.451 63 K HA -0.015 4.305 4.320 -0.000 0.000 0.280 63 K C 0.324 176.854 176.600 -0.116 0.000 1.020 63 K CA 0.155 56.368 56.287 -0.122 0.000 1.008 63 K CB 0.126 32.576 32.500 -0.084 0.000 0.917 63 K HN 0.689 nan 8.250 nan 0.000 0.478 64 E N 1.105 121.259 120.200 -0.077 0.000 2.883 64 E HA -0.264 4.086 4.350 -0.000 0.000 0.271 64 E C -1.035 175.524 176.600 -0.068 0.000 1.049 64 E CA 1.040 57.407 56.400 -0.054 0.000 0.817 64 E CB -0.775 28.899 29.700 -0.043 0.000 1.407 64 E HN 0.601 nan 8.360 nan 0.000 0.434 65 K N 0.837 121.172 120.400 -0.108 0.000 2.375 65 K HA 0.280 4.600 4.320 -0.000 0.000 0.249 65 K C -0.052 176.480 176.600 -0.113 0.000 0.942 65 K CA -0.853 55.374 56.287 -0.100 0.000 0.806 65 K CB 0.957 33.385 32.500 -0.121 0.000 1.227 65 K HN 0.024 nan 8.250 nan 0.000 0.430 66 N N 3.559 122.234 118.700 -0.042 0.000 3.259 66 N HA 0.100 4.840 4.740 -0.000 0.000 0.308 66 N C -0.874 174.644 175.510 0.014 0.000 1.334 66 N CA -0.052 53.005 53.050 0.011 0.000 1.202 66 N CB -0.215 38.298 38.487 0.044 0.000 1.485 66 N HN 0.433 nan 8.380 nan 0.000 0.549 67 L N 1.142 122.315 121.223 -0.084 0.000 2.438 67 L HA 0.453 4.793 4.340 -0.000 0.000 0.270 67 L C -1.360 175.433 176.870 -0.129 0.000 0.972 67 L CA -0.871 53.970 54.840 0.001 0.000 0.831 67 L CB 1.482 43.550 42.059 0.014 0.000 1.273 67 L HN 0.052 nan 8.230 nan 0.000 0.405 68 Y N 2.559 122.896 120.300 0.061 0.000 2.462 68 Y HA 0.487 5.036 4.550 -0.000 0.000 0.346 68 Y C -0.097 175.975 175.900 0.287 0.000 0.976 68 Y CA -0.707 57.472 58.100 0.132 0.000 1.044 68 Y CB 2.056 40.480 38.460 -0.060 0.000 1.230 68 Y HN 0.329 nan 8.280 nan 0.000 0.455 69 L N 3.389 124.883 121.223 0.452 0.000 2.453 69 L HA 0.339 4.679 4.340 -0.000 0.000 0.272 69 L C 0.160 177.351 176.870 0.535 0.000 1.182 69 L CA 0.351 55.433 54.840 0.402 0.000 0.858 69 L CB 0.402 42.566 42.059 0.175 0.000 1.120 69 L HN 0.811 nan 8.230 nan 0.000 0.474 70 S N 1.549 117.463 115.700 0.356 0.000 2.570 70 S HA 0.574 5.044 4.470 -0.000 0.000 0.270 70 S C -1.153 173.502 174.600 0.093 0.000 1.149 70 S CA -0.994 57.291 58.200 0.141 0.000 0.837 70 S CB 1.704 64.808 63.200 -0.160 0.000 1.124 70 S HN 0.524 nan 8.310 nan 0.000 0.465 71 C N 2.478 121.761 119.300 -0.028 0.000 2.301 71 C HA 0.899 5.358 4.460 -0.000 0.000 0.323 71 C C 0.181 175.269 174.990 0.163 0.000 1.265 71 C CA -0.400 58.684 59.018 0.109 0.000 1.503 71 C CB -0.235 27.590 27.740 0.140 0.000 2.195 71 C HN 0.968 nan 8.230 nan 0.000 0.477 72 V N 1.769 121.791 119.914 0.181 0.000 3.130 72 V HA 0.672 4.792 4.120 -0.000 0.000 0.310 72 V C -0.785 175.355 176.094 0.076 0.000 1.158 72 V CA -0.999 61.392 62.300 0.151 0.000 1.029 72 V CB 1.538 33.368 31.823 0.011 0.000 1.057 72 V HN 0.661 nan 8.190 nan 0.000 0.436 73 L N 2.214 123.496 121.223 0.098 0.000 2.319 73 L HA 0.541 4.880 4.340 -0.000 0.000 0.280 73 L C 0.243 177.086 176.870 -0.045 0.000 1.099 73 L CA 0.081 54.896 54.840 -0.042 0.000 0.828 73 L CB 0.795 42.856 42.059 0.004 0.000 1.150 73 L HN 0.693 nan 8.230 nan 0.000 0.442 74 K N 2.815 123.171 120.400 -0.073 0.000 2.578 74 K HA 0.170 4.490 4.320 -0.000 0.000 0.250 74 K C -0.895 175.675 176.600 -0.049 0.000 0.955 74 K CA -0.600 55.659 56.287 -0.047 0.000 0.825 74 K CB 1.373 33.853 32.500 -0.033 0.000 1.151 74 K HN 0.549 nan 8.250 nan 0.000 0.432 75 D N 2.839 123.218 120.400 -0.035 0.000 2.772 75 D HA -0.179 4.460 4.640 -0.000 0.000 0.233 75 D C -0.700 175.575 176.300 -0.042 0.000 1.143 75 D CA 1.570 55.551 54.000 -0.032 0.000 0.700 75 D CB -0.573 40.210 40.800 -0.028 0.000 1.076 75 D HN 0.818 nan 8.370 nan 0.000 0.430 76 D N -2.241 118.130 120.400 -0.049 0.000 3.076 76 D HA -0.226 4.414 4.640 -0.000 0.000 0.218 76 D C 0.238 176.479 176.300 -0.099 0.000 1.156 76 D CA 1.249 55.215 54.000 -0.056 0.000 0.921 76 D CB -0.866 39.914 40.800 -0.034 0.000 1.113 76 D HN 0.465 nan 8.370 nan 0.000 0.418 77 K N -0.120 120.197 120.400 -0.138 0.000 2.375 77 K HA 0.461 4.781 4.320 -0.000 0.000 0.249 77 K C -2.726 173.631 176.600 -0.406 0.000 0.942 77 K CA -1.929 54.221 56.287 -0.229 0.000 0.806 77 K CB 2.354 34.773 32.500 -0.136 0.000 1.227 77 K HN -0.300 nan 8.250 nan 0.000 0.430 78 P HA 0.013 nan 4.420 nan 0.000 0.263 78 P C -1.258 175.757 177.300 -0.475 0.000 1.195 78 P CA 0.184 62.614 63.100 -1.117 0.000 0.762 78 P CB 0.622 31.168 31.700 -1.923 0.000 0.799 79 T N 3.749 118.140 114.554 -0.272 0.000 2.916 79 T HA 0.413 4.763 4.350 -0.000 0.000 0.298 79 T C -0.770 173.952 174.700 0.036 0.000 1.031 79 T CA -0.531 61.535 62.100 -0.058 0.000 0.993 79 T CB 1.019 69.864 68.868 -0.037 0.000 1.045 79 T HN 0.090 nan 8.240 nan 0.000 0.454 80 L N 4.219 125.505 121.223 0.105 0.000 2.292 80 L HA 0.584 4.924 4.340 -0.000 0.000 0.284 80 L C -0.078 176.874 176.870 0.136 0.000 1.065 80 L CA 0.278 55.208 54.840 0.151 0.000 0.806 80 L CB 0.588 42.748 42.059 0.168 0.000 1.175 80 L HN 0.795 nan 8.230 nan 0.000 0.431 81 Q N 4.026 123.912 119.800 0.144 0.000 2.501 81 Q HA 0.589 4.928 4.340 -0.000 0.000 0.288 81 Q C -1.741 174.370 176.000 0.185 0.000 1.051 81 Q CA -1.042 54.845 55.803 0.140 0.000 0.788 81 Q CB 1.716 30.503 28.738 0.082 0.000 1.469 81 Q HN 0.565 nan 8.270 nan 0.000 0.416 82 L N 1.176 122.528 121.223 0.215 0.000 2.307 82 L HA 0.524 4.864 4.340 -0.000 0.000 0.282 82 L C -0.352 176.643 176.870 0.207 0.000 1.051 82 L CA -0.363 54.633 54.840 0.259 0.000 0.804 82 L CB 1.566 43.793 42.059 0.280 0.000 1.197 82 L HN 0.770 nan 8.230 nan 0.000 0.431 83 E N 1.828 122.157 120.200 0.214 0.000 2.234 83 E HA 0.347 4.696 4.350 -0.000 0.000 0.266 83 E C -1.193 175.494 176.600 0.145 0.000 0.877 83 E CA -0.616 55.853 56.400 0.116 0.000 0.758 83 E CB 1.691 31.506 29.700 0.193 0.000 1.170 83 E HN 0.551 nan 8.360 nan 0.000 0.415 84 S N 2.035 117.762 115.700 0.045 0.000 2.564 84 S HA 0.321 4.790 4.470 -0.000 0.000 0.278 84 S C -0.052 174.545 174.600 -0.005 0.000 1.333 84 S CA -0.580 57.657 58.200 0.062 0.000 1.048 84 S CB 0.987 64.227 63.200 0.067 0.000 0.900 84 S HN 0.462 nan 8.310 nan 0.000 0.505 85 V N -0.391 119.481 119.914 -0.070 0.000 3.102 85 V HA 0.597 4.717 4.120 -0.000 0.000 0.312 85 V C -0.573 175.481 176.094 -0.066 0.000 1.135 85 V CA -1.314 60.846 62.300 -0.233 0.000 1.022 85 V CB 1.816 33.090 31.823 -0.915 0.000 1.056 85 V HN 0.635 nan 8.190 nan 0.000 0.436 86 D N 3.272 123.693 120.400 0.034 0.000 2.382 86 D HA 0.289 4.929 4.640 -0.000 0.000 0.259 86 D C -1.396 175.017 176.300 0.187 0.000 1.224 86 D CA -1.796 52.279 54.000 0.126 0.000 0.894 86 D CB 1.807 42.702 40.800 0.158 0.000 1.127 86 D HN 0.500 nan 8.370 nan 0.000 0.487 87 P HA -0.117 nan 4.420 nan 0.000 0.230 87 P C 0.981 178.354 177.300 0.122 0.000 1.158 87 P CA 0.724 63.900 63.100 0.127 0.000 0.769 87 P CB 0.227 31.973 31.700 0.077 0.000 0.807 88 K N 0.469 120.931 120.400 0.103 0.000 2.365 88 K HA 0.027 4.347 4.320 -0.000 0.000 0.197 88 K C 1.085 177.715 176.600 0.051 0.000 1.042 88 K CA 0.697 57.024 56.287 0.066 0.000 0.987 88 K CB -0.221 32.306 32.500 0.045 0.000 0.779 88 K HN 0.116 nan 8.250 nan 0.000 0.484 89 N N -0.971 117.781 118.700 0.086 0.000 2.205 89 N HA 0.071 4.810 4.740 -0.000 0.000 0.201 89 N C -0.974 174.357 175.510 -0.299 0.000 1.128 89 N CA -0.230 52.773 53.050 -0.079 0.000 0.867 89 N CB 0.561 38.991 38.487 -0.095 0.000 0.996 89 N HN -0.013 nan 8.380 nan 0.000 0.503 90 Y N 0.639 120.925 120.300 -0.024 0.000 2.499 90 Y HA 0.452 5.002 4.550 -0.000 0.000 0.347 90 Y C -2.232 173.701 175.900 0.056 0.000 0.987 90 Y CA -2.411 55.674 58.100 -0.025 0.000 1.044 90 Y CB 0.972 39.390 38.460 -0.071 0.000 1.245 90 Y HN -0.117 nan 8.280 nan 0.000 0.461 91 P HA 0.355 nan 4.420 nan 0.000 0.276 91 P C -1.361 175.933 177.300 -0.011 0.000 1.252 91 P CA -0.786 62.424 63.100 0.183 0.000 0.802 91 P CB 0.840 32.661 31.700 0.202 0.000 1.035 92 K N -0.662 119.685 120.400 -0.088 0.000 2.536 92 K HA 0.423 4.742 4.320 -0.000 0.000 0.269 92 K C 0.093 176.657 176.600 -0.061 0.000 0.965 92 K CA -0.986 55.224 56.287 -0.128 0.000 0.860 92 K CB 1.808 34.136 32.500 -0.285 0.000 1.423 92 K HN -0.024 nan 8.250 nan 0.000 0.438 93 K N 0.531 120.910 120.400 -0.035 0.000 2.057 93 K HA 0.018 4.338 4.320 -0.000 0.000 0.206 93 K C 0.303 176.899 176.600 -0.006 0.000 1.050 93 K CA 1.008 57.297 56.287 0.003 0.000 0.935 93 K CB 0.049 32.556 32.500 0.011 0.000 0.715 93 K HN 0.266 nan 8.250 nan 0.000 0.439 94 K N 1.643 122.022 120.400 -0.035 0.000 2.222 94 K HA 0.185 4.505 4.320 -0.000 0.000 0.243 94 K C -0.361 176.216 176.600 -0.039 0.000 1.160 94 K CA 0.111 56.381 56.287 -0.029 0.000 1.090 94 K CB 0.382 32.862 32.500 -0.034 0.000 1.694 94 K HN 0.109 nan 8.250 nan 0.000 0.361 95 M N 1.239 120.837 119.600 -0.004 0.000 2.255 95 M HA 0.141 4.621 4.480 -0.000 0.000 0.336 95 M C 0.489 176.857 176.300 0.114 0.000 1.135 95 M CA -0.448 54.880 55.300 0.045 0.000 1.145 95 M CB 0.430 33.066 32.600 0.061 0.000 1.473 95 M HN 0.267 nan 8.290 nan 0.000 0.462 96 E N 1.101 121.446 120.200 0.241 0.000 2.415 96 E HA -0.003 4.346 4.350 -0.000 0.000 0.262 96 E C 0.779 177.405 176.600 0.043 0.000 1.038 96 E CA 0.216 56.707 56.400 0.151 0.000 0.921 96 E CB 0.600 30.424 29.700 0.206 0.000 0.950 96 E HN 0.427 nan 8.360 nan 0.000 0.438 97 K N 2.834 123.182 120.400 -0.087 0.000 2.147 97 K HA -0.216 4.103 4.320 -0.000 0.000 0.205 97 K C 1.734 178.168 176.600 -0.276 0.000 1.049 97 K CA 1.388 57.579 56.287 -0.161 0.000 0.936 97 K CB 0.037 32.427 32.500 -0.183 0.000 0.722 97 K HN 0.492 nan 8.250 nan 0.000 0.446 98 R N -0.659 119.615 120.500 -0.378 0.000 2.200 98 R HA -0.131 4.208 4.340 -0.000 0.000 0.234 98 R C 1.079 177.068 176.300 -0.518 0.000 1.127 98 R CA 1.398 57.195 56.100 -0.505 0.000 0.989 98 R CB -0.383 29.559 30.300 -0.597 0.000 0.869 98 R HN 0.128 nan 8.270 nan 0.000 0.459 99 F N 0.776 120.622 119.950 -0.173 0.000 2.749 99 F HA 0.264 4.790 4.527 -0.000 0.000 0.300 99 F C 0.461 176.159 175.800 -0.170 0.000 1.103 99 F CA -0.470 57.471 58.000 -0.097 0.000 1.342 99 F CB 0.604 39.578 39.000 -0.043 0.000 1.098 99 F HN -0.236 nan 8.300 nan 0.000 0.586 100 V N 1.320 121.126 119.914 -0.179 0.000 2.465 100 V HA 0.220 4.340 4.120 -0.000 0.000 0.279 100 V C -0.482 175.324 176.094 -0.480 0.000 1.045 100 V CA -0.602 61.602 62.300 -0.159 0.000 0.938 100 V CB 0.799 32.568 31.823 -0.090 0.000 0.986 100 V HN -0.097 nan 8.190 nan 0.000 0.467 101 F N 2.554 122.524 119.950 0.034 0.000 2.495 101 F HA 0.492 5.019 4.527 -0.001 0.000 0.327 101 F C 0.512 176.350 175.800 0.064 0.000 1.103 101 F CA -0.950 57.082 58.000 0.054 0.000 0.949 101 F CB 1.421 40.481 39.000 0.101 0.000 1.142 101 F HN 0.355 nan 8.300 nan 0.000 0.457 102 N N 2.729 121.545 118.700 0.193 0.000 2.406 102 N HA 0.072 4.812 4.740 -0.000 0.000 0.251 102 N C -0.455 175.123 175.510 0.113 0.000 1.069 102 N CA -0.339 52.783 53.050 0.120 0.000 0.947 102 N CB 1.328 39.849 38.487 0.057 0.000 1.111 102 N HN 0.581 nan 8.380 nan 0.000 0.497 103 K N 3.530 123.971 120.400 0.067 0.000 2.349 103 K HA 0.266 4.586 4.320 -0.000 0.000 0.289 103 K C -0.638 175.896 176.600 -0.110 0.000 1.064 103 K CA -0.147 56.057 56.287 -0.138 0.000 0.947 103 K CB 0.294 32.753 32.500 -0.068 0.000 1.007 103 K HN 0.463 nan 8.250 nan 0.000 0.478 104 I N 4.642 125.106 120.570 -0.177 0.000 2.406 104 I HA 0.158 4.327 4.170 -0.000 0.000 0.290 104 I C -0.372 175.683 176.117 -0.102 0.000 0.999 104 I CA -0.732 60.524 61.300 -0.074 0.000 1.124 104 I CB 1.885 39.890 38.000 0.008 0.000 1.289 104 I HN 0.556 nan 8.210 nan 0.000 0.441 105 E N 7.587 127.756 120.200 -0.051 0.000 2.115 105 E HA 0.539 4.888 4.350 -0.000 0.000 0.282 105 E C -1.134 175.450 176.600 -0.026 0.000 0.987 105 E CA -0.715 55.661 56.400 -0.040 0.000 0.797 105 E CB 1.320 31.015 29.700 -0.009 0.000 1.086 105 E HN 0.425 nan 8.360 nan 0.000 0.397 106 I N 0.544 121.095 120.570 -0.032 0.000 2.512 106 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 106 I C -0.537 175.564 176.117 -0.026 0.000 1.069 106 I CA -1.354 59.929 61.300 -0.028 0.000 1.056 106 I CB 1.299 39.276 38.000 -0.038 0.000 1.229 106 I HN 0.501 nan 8.210 nan 0.000 0.429 107 N N 3.522 122.212 118.700 -0.017 0.000 2.725 107 N HA -0.338 4.402 4.740 -0.000 0.000 0.251 107 N C 0.100 175.604 175.510 -0.011 0.000 1.031 107 N CA 1.296 54.337 53.050 -0.015 0.000 0.720 107 N CB -2.223 36.250 38.487 -0.023 0.000 0.930 107 N HN 0.961 nan 8.380 nan 0.000 0.543 108 N N -2.200 116.498 118.700 -0.002 0.000 2.714 108 N HA -0.204 4.536 4.740 -0.000 0.000 0.250 108 N C -1.087 174.428 175.510 0.007 0.000 1.117 108 N CA 1.562 54.617 53.050 0.008 0.000 0.719 108 N CB -0.286 38.209 38.487 0.013 0.000 1.081 108 N HN 0.670 nan 8.380 nan 0.000 0.557 109 K N 0.137 120.533 120.400 -0.007 0.000 2.378 109 K HA 0.603 4.923 4.320 -0.000 0.000 0.244 109 K C -0.005 176.578 176.600 -0.028 0.000 1.039 109 K CA -0.552 55.731 56.287 -0.007 0.000 0.863 109 K CB 1.527 34.012 32.500 -0.025 0.000 1.326 109 K HN 0.000 nan 8.250 nan 0.000 0.460 110 L N 1.364 122.573 121.223 -0.023 0.000 2.346 110 L HA 0.462 4.801 4.340 -0.000 0.000 0.276 110 L C -0.121 176.673 176.870 -0.126 0.000 1.006 110 L CA -0.647 54.101 54.840 -0.154 0.000 0.817 110 L CB 1.790 43.686 42.059 -0.272 0.000 1.272 110 L HN 0.466 nan 8.230 nan 0.000 0.421 111 E N 2.081 122.128 120.200 -0.254 0.000 2.244 111 E HA 0.543 4.893 4.350 -0.000 0.000 0.266 111 E C -1.619 174.791 176.600 -0.315 0.000 0.914 111 E CA -0.620 55.732 56.400 -0.079 0.000 0.794 111 E CB 2.473 32.194 29.700 0.034 0.000 1.210 111 E HN 0.265 nan 8.360 nan 0.000 0.414 112 F N 1.344 121.422 119.950 0.215 0.000 2.430 112 F HA 0.209 4.736 4.527 -0.001 0.000 0.362 112 F C 0.284 176.226 175.800 0.236 0.000 1.103 112 F CA -0.670 57.398 58.000 0.113 0.000 1.045 112 F CB 1.333 40.199 39.000 -0.223 0.000 1.276 112 F HN 0.313 nan 8.300 nan 0.000 0.444 113 E N 2.034 122.379 120.200 0.242 0.000 2.259 113 E HA 0.159 4.509 4.350 -0.000 0.000 0.281 113 E C -0.120 176.531 176.600 0.086 0.000 1.027 113 E CA -0.313 56.013 56.400 -0.124 0.000 0.838 113 E CB 1.259 30.786 29.700 -0.287 0.000 1.066 113 E HN 0.488 nan 8.360 nan 0.000 0.401 114 S N 3.188 118.922 115.700 0.056 0.000 2.546 114 S HA 0.071 4.541 4.470 -0.000 0.000 0.290 114 S C 0.966 175.476 174.600 -0.150 0.000 1.262 114 S CA 0.343 58.495 58.200 -0.081 0.000 1.083 114 S CB 0.795 64.044 63.200 0.081 0.000 0.859 114 S HN 0.604 nan 8.310 nan 0.000 0.495 115 A N 4.311 126.971 122.820 -0.266 0.000 1.968 115 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 115 A C 2.054 179.489 177.584 -0.249 0.000 1.169 115 A CA 1.447 53.364 52.037 -0.200 0.000 0.638 115 A CB -0.599 18.294 19.000 -0.179 0.000 0.812 115 A HN 0.869 nan 8.150 nan 0.000 0.446 116 Q N -1.688 117.881 119.800 -0.385 0.000 2.245 116 Q HA 0.082 4.422 4.340 -0.000 0.000 0.201 116 Q C -0.709 174.821 176.000 -0.783 0.000 0.955 116 Q CA 0.810 56.236 55.803 -0.629 0.000 0.870 116 Q CB 0.008 28.213 28.738 -0.888 0.000 0.945 116 Q HN 0.592 nan 8.270 nan 0.000 0.461 117 F N 0.721 120.600 119.950 -0.119 0.000 2.691 117 F HA 0.414 4.941 4.527 -0.000 0.000 0.371 117 F C -2.235 173.628 175.800 0.104 0.000 1.159 117 F CA -2.746 55.223 58.000 -0.053 0.000 1.174 117 F CB 1.442 40.296 39.000 -0.244 0.000 1.419 117 F HN -0.129 nan 8.300 nan 0.000 0.514 118 P HA -0.061 nan 4.420 nan 0.000 0.263 118 P C 0.150 177.541 177.300 0.152 0.000 1.175 118 P CA 0.755 63.925 63.100 0.116 0.000 0.761 118 P CB 0.362 32.110 31.700 0.080 0.000 0.794 119 N N -0.364 118.317 118.700 -0.032 0.000 2.708 119 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 119 N C -0.721 174.656 175.510 -0.221 0.000 1.123 119 N CA 1.058 54.039 53.050 -0.116 0.000 0.739 119 N CB -1.893 36.600 38.487 0.010 0.000 1.113 119 N HN 0.337 nan 8.380 nan 0.000 0.561 120 F N 0.224 120.077 119.950 -0.161 0.000 2.408 120 F HA 0.461 4.988 4.527 -0.001 0.000 0.344 120 F C 0.494 176.170 175.800 -0.207 0.000 1.112 120 F CA -0.398 57.579 58.000 -0.037 0.000 1.096 120 F CB 0.794 39.823 39.000 0.048 0.000 1.129 120 F HN -0.132 nan 8.300 nan 0.000 0.486 121 Y N 2.740 123.186 120.300 0.243 0.000 2.499 121 Y HA 0.492 5.042 4.550 -0.000 0.000 0.347 121 Y C 0.067 176.054 175.900 0.144 0.000 0.987 121 Y CA -1.316 56.901 58.100 0.195 0.000 1.044 121 Y CB 1.325 39.853 38.460 0.114 0.000 1.245 121 Y HN 0.296 nan 8.280 nan 0.000 0.461 122 I N 2.751 123.500 120.570 0.298 0.000 2.741 122 I HA 0.029 4.199 4.170 -0.000 0.000 0.288 122 I C -0.120 176.093 176.117 0.160 0.000 1.192 122 I CA 0.960 62.317 61.300 0.096 0.000 1.426 122 I CB 0.025 37.911 38.000 -0.190 0.000 1.367 122 I HN 0.534 nan 8.210 nan 0.000 0.563 123 S N 3.561 119.180 115.700 -0.136 0.000 2.569 123 S HA 0.682 5.151 4.470 -0.000 0.000 0.280 123 S C -0.227 174.124 174.600 -0.414 0.000 1.111 123 S CA -0.853 57.133 58.200 -0.358 0.000 0.887 123 S CB 2.276 64.967 63.200 -0.848 0.000 1.095 123 S HN 0.748 nan 8.310 nan 0.000 0.476 124 T N -1.225 113.228 114.554 -0.168 0.000 2.916 124 T HA 0.747 5.097 4.350 -0.000 0.000 0.292 124 T C -0.196 174.624 174.700 0.199 0.000 1.055 124 T CA -0.710 61.425 62.100 0.058 0.000 1.009 124 T CB 1.490 70.385 68.868 0.045 0.000 1.118 124 T HN 0.345 nan 8.240 nan 0.000 0.497 125 S N 0.897 116.777 115.700 0.300 0.000 2.632 125 S HA 0.224 4.694 4.470 -0.000 0.000 0.271 125 S C 1.335 176.007 174.600 0.119 0.000 1.260 125 S CA -0.838 57.504 58.200 0.236 0.000 1.010 125 S CB 1.260 64.580 63.200 0.200 0.000 0.965 125 S HN 0.731 nan 8.310 nan 0.000 0.534 126 Q N 0.606 120.460 119.800 0.090 0.000 2.123 126 Q HA 0.051 4.390 4.340 -0.000 0.000 0.199 126 Q C 0.842 176.892 176.000 0.083 0.000 0.966 126 Q CA 0.579 56.423 55.803 0.069 0.000 0.845 126 Q CB -0.509 28.261 28.738 0.052 0.000 0.907 126 Q HN 0.742 nan 8.270 nan 0.000 0.439 127 A N 1.787 124.653 122.820 0.076 0.000 2.462 127 A HA 0.095 4.414 4.320 -0.000 0.000 0.243 127 A C 0.029 177.665 177.584 0.087 0.000 1.076 127 A CA -0.266 51.813 52.037 0.070 0.000 0.773 127 A CB 0.152 19.182 19.000 0.050 0.000 1.010 127 A HN 0.082 nan 8.150 nan 0.000 0.493 128 E N 0.960 121.217 120.200 0.094 0.000 2.384 128 E HA 0.113 4.463 4.350 -0.000 0.000 0.266 128 E C 0.534 177.180 176.600 0.077 0.000 1.012 128 E CA 1.047 57.511 56.400 0.106 0.000 0.901 128 E CB 0.002 29.766 29.700 0.107 0.000 0.967 128 E HN 0.743 nan 8.360 nan 0.000 0.435 129 N N 2.306 121.050 118.700 0.074 0.000 2.754 129 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 129 N C -1.055 174.491 175.510 0.059 0.000 1.093 129 N CA 0.556 53.642 53.050 0.060 0.000 0.699 129 N CB -0.472 38.044 38.487 0.049 0.000 1.016 129 N HN 0.328 nan 8.380 nan 0.000 0.552 130 M N -0.133 119.512 119.600 0.075 0.000 2.598 130 M HA 0.485 4.965 4.480 -0.000 0.000 0.317 130 M C -2.052 174.319 176.300 0.117 0.000 1.201 130 M CA -1.979 53.370 55.300 0.082 0.000 0.971 130 M CB 0.577 33.228 32.600 0.084 0.000 1.657 130 M HN -0.148 nan 8.290 nan 0.000 0.470 131 P HA 0.106 nan 4.420 nan 0.000 0.269 131 P C -0.595 176.871 177.300 0.277 0.000 1.209 131 P CA -0.340 62.860 63.100 0.166 0.000 0.776 131 P CB 0.337 32.121 31.700 0.141 0.000 0.876 132 V N 3.917 123.972 119.914 0.234 0.000 2.614 132 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 132 V C 0.285 176.557 176.094 0.296 0.000 1.049 132 V CA 0.490 62.927 62.300 0.228 0.000 1.038 132 V CB -0.760 31.140 31.823 0.129 0.000 0.980 132 V HN 0.517 nan 8.190 nan 0.000 0.481 133 F N 2.577 122.595 119.950 0.113 0.000 2.726 133 F HA 0.773 5.300 4.527 -0.000 0.000 0.324 133 F C -1.151 174.741 175.800 0.153 0.000 1.140 133 F CA -1.505 56.563 58.000 0.113 0.000 0.964 133 F CB 1.635 40.692 39.000 0.096 0.000 1.399 133 F HN 0.186 nan 8.300 nan 0.000 0.491 134 L N 1.754 123.152 121.223 0.292 0.000 2.272 134 L HA 0.691 5.031 4.340 -0.000 0.000 0.289 134 L C 0.240 177.378 176.870 0.446 0.000 1.032 134 L CA -0.405 54.589 54.840 0.256 0.000 0.810 134 L CB 1.075 43.279 42.059 0.243 0.000 1.205 134 L HN 1.000 nan 8.230 nan 0.000 0.422 141 Q N 0.369 120.176 119.800 0.011 0.000 2.077 141 Q HA -0.068 4.272 4.340 -0.000 0.000 0.206 141 Q C 0.901 176.922 176.000 0.035 0.000 0.989 141 Q CA 1.710 57.525 55.803 0.021 0.000 0.853 141 Q CB 0.065 28.821 28.738 0.030 0.000 0.907 141 Q HN 0.668 nan 8.270 nan 0.000 0.418 142 D N -0.333 120.109 120.400 0.069 0.000 2.363 142 D HA 0.163 4.803 4.640 -0.000 0.000 0.240 142 D C -0.198 176.105 176.300 0.005 0.000 1.236 142 D CA 0.153 54.214 54.000 0.103 0.000 0.927 142 D CB 0.633 41.581 40.800 0.248 0.000 1.150 142 D HN 0.065 nan 8.370 nan 0.000 0.458 143 I N 0.134 120.679 120.570 -0.042 0.000 2.378 143 I HA 0.137 4.307 4.170 -0.000 0.000 0.291 143 I C 0.993 176.986 176.117 -0.207 0.000 0.992 143 I CA -0.232 60.980 61.300 -0.146 0.000 1.154 143 I CB 1.703 39.589 38.000 -0.191 0.000 1.315 143 I HN 0.361 nan 8.210 nan 0.000 0.448 144 T N -1.177 113.248 114.554 -0.214 0.000 3.111 144 T HA 0.280 4.630 4.350 -0.000 0.000 0.284 144 T C -0.012 174.627 174.700 -0.102 0.000 0.983 144 T CA -0.399 61.631 62.100 -0.116 0.000 0.900 144 T CB -0.063 68.703 68.868 -0.171 0.000 1.132 144 T HN 0.316 nan 8.240 nan 0.000 0.531 145 D N 1.035 121.253 120.400 -0.303 0.000 2.278 145 D HA 0.607 5.246 4.640 -0.000 0.000 0.245 145 D C -1.079 174.938 176.300 -0.472 0.000 1.052 145 D CA -0.266 53.604 54.000 -0.216 0.000 0.834 145 D CB 1.624 42.323 40.800 -0.168 0.000 1.194 145 D HN 0.185 nan 8.370 nan 0.000 0.481 146 F N -0.028 119.917 119.950 -0.008 0.000 2.603 146 F HA 0.412 4.939 4.527 -0.000 0.000 0.317 146 F C 0.769 176.575 175.800 0.011 0.000 1.066 146 F CA -0.746 57.269 58.000 0.024 0.000 0.941 146 F CB 2.029 41.101 39.000 0.120 0.000 1.291 146 F HN 0.067 nan 8.300 nan 0.000 0.472 147 T N -0.463 114.212 114.554 0.202 0.000 2.912 147 T HA 0.668 5.017 4.350 -0.000 0.000 0.288 147 T C -0.748 174.022 174.700 0.117 0.000 1.030 147 T CA -0.824 61.351 62.100 0.125 0.000 1.020 147 T CB 1.876 70.789 68.868 0.075 0.000 1.056 147 T HN 0.690 nan 8.240 nan 0.000 0.480 148 M N 1.915 121.543 119.600 0.047 0.000 2.364 148 M HA 0.489 4.969 4.480 -0.000 0.000 0.334 148 M C -1.619 174.621 176.300 -0.100 0.000 1.107 148 M CA -0.593 54.669 55.300 -0.064 0.000 0.988 148 M CB 1.636 34.138 32.600 -0.164 0.000 1.673 148 M HN 0.681 nan 8.290 nan 0.000 0.441 149 Q N 3.800 123.538 119.800 -0.103 0.000 2.331 149 Q HA 0.495 4.835 4.340 -0.000 0.000 0.267 149 Q C -1.600 174.360 176.000 -0.067 0.000 1.006 149 Q CA -0.174 55.622 55.803 -0.012 0.000 0.818 149 Q CB 1.574 30.346 28.738 0.056 0.000 1.276 149 Q HN 0.550 nan 8.270 nan 0.000 0.450 150 F N 1.261 121.255 119.950 0.073 0.000 2.418 150 F HA 0.494 5.021 4.527 -0.000 0.000 0.341 150 F C 0.630 176.463 175.800 0.056 0.000 1.120 150 F CA -0.707 57.335 58.000 0.071 0.000 1.232 150 F CB 0.787 39.826 39.000 0.064 0.000 1.175 150 F HN 0.324 nan 8.300 nan 0.000 0.569 151 V N -0.667 119.382 119.914 0.225 0.000 2.914 151 V HA 0.652 4.772 4.120 -0.000 0.000 0.314 151 V C -0.082 176.087 176.094 0.125 0.000 1.084 151 V CA -0.819 61.562 62.300 0.136 0.000 0.963 151 V CB 1.442 33.312 31.823 0.078 0.000 1.025 151 V HN 0.707 nan 8.190 nan 0.000 0.432 152 S N 0.000 115.750 115.700 0.084 0.000 2.498 152 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 152 S CA 0.000 58.241 58.200 0.069 0.000 1.107 152 S CB 0.000 63.228 63.200 0.046 0.000 0.593 152 S HN 0.000 nan 8.310 nan 0.000 0.517