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 2f5d_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTPSMEDYIE QIYMLIEEKG YARVSDIAEA LAVHPSSVTK MVQKLDKDEY DATA SEQUENCE LIYXXXXGLV LTSKGKKIGK RLVYRHELLE QFLRIIGVDE EKIYNDVEGI DATA SEQUENCE EHHLSWNSID RIGDLVQYFE EDDARKKDLK SIQKK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.695 174.700 -0.009 0.000 1.109 2 T CA 0.000 62.118 62.100 0.030 0.000 1.349 2 T CB 0.000 68.897 68.868 0.049 0.000 0.612 3 T N 0.440 114.967 114.554 -0.045 0.000 2.927 3 T HA 0.580 4.930 4.350 0.001 0.000 0.281 3 T C -2.006 172.603 174.700 -0.151 0.000 0.998 3 T CA -2.056 59.998 62.100 -0.076 0.000 1.019 3 T CB 1.357 70.184 68.868 -0.068 0.000 1.061 3 T HN 0.139 nan 8.240 nan 0.000 0.518 4 P HA -0.069 nan 4.420 nan 0.000 0.215 4 P C 1.876 178.838 177.300 -0.563 0.000 1.153 4 P CA 0.940 63.680 63.100 -0.600 0.000 0.853 4 P CB -0.018 31.360 31.700 -0.536 0.000 0.788 5 S N -1.714 113.839 115.700 -0.245 0.000 2.387 5 S HA -0.098 4.373 4.470 0.001 0.000 0.226 5 S C 1.860 176.500 174.600 0.067 0.000 1.026 5 S CA 0.863 59.027 58.200 -0.059 0.000 0.972 5 S CB -0.820 62.395 63.200 0.025 0.000 0.814 5 S HN 0.009 nan 8.310 nan 0.000 0.477 6 M N 0.958 120.535 119.600 -0.038 0.000 2.159 6 M HA -0.109 4.371 4.480 0.001 0.000 0.263 6 M C 1.811 178.102 176.300 -0.016 0.000 1.063 6 M CA 1.592 56.861 55.300 -0.052 0.000 1.110 6 M CB -0.194 32.331 32.600 -0.125 0.000 1.374 6 M HN 0.329 nan 8.290 nan 0.000 0.411 7 E N 0.009 120.183 120.200 -0.043 0.000 2.106 7 E HA -0.205 4.145 4.350 0.001 0.000 0.192 7 E C 1.541 178.207 176.600 0.111 0.000 0.984 7 E CA 1.195 57.614 56.400 0.031 0.000 0.806 7 E CB -0.171 29.595 29.700 0.111 0.000 0.750 7 E HN 0.562 nan 8.360 nan 0.000 0.458 8 D N 0.066 120.528 120.400 0.104 0.000 2.144 8 D HA -0.144 4.496 4.640 0.001 0.000 0.199 8 D C 1.688 178.011 176.300 0.039 0.000 0.984 8 D CA 1.063 55.123 54.000 0.100 0.000 0.834 8 D CB -0.173 40.649 40.800 0.037 0.000 0.955 8 D HN 0.223 nan 8.370 nan 0.000 0.465 9 Y N 0.875 121.163 120.300 -0.020 0.000 2.163 9 Y HA -0.050 4.501 4.550 0.000 0.000 0.288 9 Y C 2.467 178.361 175.900 -0.011 0.000 1.136 9 Y CA 0.648 58.735 58.100 -0.021 0.000 1.147 9 Y CB -0.328 38.101 38.460 -0.050 0.000 0.987 9 Y HN -0.060 nan 8.280 nan 0.000 0.509 10 I N -0.147 120.498 120.570 0.124 0.000 2.208 10 I HA -0.317 3.853 4.170 0.001 0.000 0.245 10 I C 2.480 178.658 176.117 0.103 0.000 1.097 10 I CA 1.798 63.139 61.300 0.069 0.000 1.363 10 I CB -0.415 37.565 38.000 -0.034 0.000 1.051 10 I HN 0.291 nan 8.210 nan 0.000 0.413 11 E N 0.639 120.889 120.200 0.083 0.000 2.058 11 E HA -0.269 4.081 4.350 0.001 0.000 0.194 11 E C 2.251 178.908 176.600 0.096 0.000 0.997 11 E CA 1.241 57.691 56.400 0.083 0.000 0.801 11 E CB 0.110 29.848 29.700 0.064 0.000 0.746 11 E HN 0.412 nan 8.360 nan 0.000 0.450 12 Q N 0.288 120.117 119.800 0.050 0.000 2.079 12 Q HA -0.123 4.217 4.340 0.001 0.000 0.200 12 Q C 2.394 178.420 176.000 0.044 0.000 0.974 12 Q CA 1.096 56.909 55.803 0.016 0.000 0.840 12 Q CB -0.254 28.448 28.738 -0.060 0.000 0.898 12 Q HN 0.465 nan 8.270 nan 0.000 0.430 13 I N -0.283 120.333 120.570 0.077 0.000 2.226 13 I HA -0.304 3.866 4.170 0.001 0.000 0.245 13 I C 2.281 178.454 176.117 0.093 0.000 1.100 13 I CA 1.228 62.579 61.300 0.085 0.000 1.374 13 I CB -0.398 37.671 38.000 0.114 0.000 1.057 13 I HN 0.128 nan 8.210 nan 0.000 0.413 14 Y N 1.376 121.691 120.300 0.026 0.000 2.128 14 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 14 Y C 2.581 178.485 175.900 0.006 0.000 1.154 14 Y CA 1.803 59.920 58.100 0.027 0.000 1.149 14 Y CB -0.157 38.327 38.460 0.040 0.000 0.976 14 Y HN 0.034 nan 8.280 nan 0.000 0.505 15 M N -0.809 118.866 119.600 0.124 0.000 2.175 15 M HA -0.208 4.273 4.480 0.001 0.000 0.264 15 M C 2.117 178.374 176.300 -0.072 0.000 1.063 15 M CA 1.478 56.794 55.300 0.026 0.000 1.119 15 M CB -0.405 32.220 32.600 0.043 0.000 1.377 15 M HN 0.307 nan 8.290 nan 0.000 0.415 16 L N 0.023 121.204 121.223 -0.068 0.000 2.056 16 L HA -0.186 4.154 4.340 0.001 0.000 0.207 16 L C 2.357 179.122 176.870 -0.175 0.000 1.078 16 L CA 1.124 55.897 54.840 -0.112 0.000 0.749 16 L CB -0.468 41.547 42.059 -0.074 0.000 0.901 16 L HN 0.287 nan 8.230 nan 0.000 0.433 17 I N -0.549 119.926 120.570 -0.160 0.000 2.226 17 I HA -0.245 3.925 4.170 0.001 0.000 0.245 17 I C 2.529 178.517 176.117 -0.215 0.000 1.100 17 I CA 1.054 62.248 61.300 -0.178 0.000 1.374 17 I CB -0.264 37.640 38.000 -0.159 0.000 1.057 17 I HN 0.289 nan 8.210 nan 0.000 0.413 18 E N 0.705 120.750 120.200 -0.259 0.000 2.106 18 E HA -0.188 4.162 4.350 0.001 0.000 0.192 18 E C 2.003 178.516 176.600 -0.145 0.000 0.984 18 E CA 1.171 57.441 56.400 -0.216 0.000 0.806 18 E CB -0.081 29.481 29.700 -0.229 0.000 0.750 18 E HN 0.588 nan 8.360 nan 0.000 0.458 19 E N 0.385 120.498 120.200 -0.145 0.000 2.060 19 E HA -0.026 4.324 4.350 0.001 0.000 0.189 19 E C 1.865 178.365 176.600 -0.167 0.000 0.974 19 E CA 0.723 57.047 56.400 -0.127 0.000 0.808 19 E CB 0.193 29.828 29.700 -0.108 0.000 0.768 19 E HN 0.064 nan 8.360 nan 0.000 0.453 20 K N -1.387 118.854 120.400 -0.265 0.000 2.348 20 K HA 0.177 4.497 4.320 0.001 0.000 0.194 20 K C 1.054 177.361 176.600 -0.487 0.000 1.052 20 K CA 0.600 56.639 56.287 -0.415 0.000 1.004 20 K CB 1.346 33.461 32.500 -0.642 0.000 0.873 20 K HN 0.227 nan 8.250 nan 0.000 0.523 21 G N 1.005 109.589 108.800 -0.360 0.000 2.201 21 G HA2 -0.233 3.727 3.960 0.001 0.000 0.212 21 G HA3 -0.233 3.727 3.960 0.001 0.000 0.212 21 G C -0.227 174.653 174.900 -0.034 0.000 0.994 21 G CA 0.277 45.285 45.100 -0.153 0.000 0.644 21 G HN 0.325 nan 8.290 nan 0.000 0.508 22 Y N -2.863 117.425 120.300 -0.020 0.000 2.713 22 Y HA 0.783 5.333 4.550 0.001 0.000 0.335 22 Y C -0.472 175.428 175.900 0.000 0.000 1.222 22 Y CA -1.651 56.446 58.100 -0.005 0.000 1.061 22 Y CB 0.711 39.174 38.460 0.005 0.000 1.314 22 Y HN 1.107 nan 8.280 nan 0.000 0.453 23 A N 2.168 125.126 122.820 0.229 0.000 2.340 23 A HA 0.759 5.079 4.320 0.001 0.000 0.297 23 A C -0.883 176.822 177.584 0.202 0.000 1.195 23 A CA -0.934 51.194 52.037 0.151 0.000 0.769 23 A CB 0.702 19.755 19.000 0.088 0.000 1.163 23 A HN 0.724 nan 8.150 nan 0.000 0.472 24 R N 1.833 122.458 120.500 0.208 0.000 2.500 24 R HA 0.390 4.731 4.340 0.001 0.000 0.277 24 R C 0.834 177.204 176.300 0.117 0.000 1.026 24 R CA -0.753 55.446 56.100 0.165 0.000 1.058 24 R CB 1.452 31.849 30.300 0.161 0.000 1.078 24 R HN 0.445 nan 8.270 nan 0.000 0.509 25 V N 1.289 121.273 119.914 0.117 0.000 2.392 25 V HA -0.285 3.835 4.120 0.001 0.000 0.249 25 V C 2.284 178.415 176.094 0.062 0.000 1.059 25 V CA 2.539 64.896 62.300 0.096 0.000 1.051 25 V CB -0.506 31.388 31.823 0.118 0.000 0.658 25 V HN 0.965 nan 8.190 nan 0.000 0.455 26 S N -0.368 115.363 115.700 0.052 0.000 2.383 26 S HA -0.210 4.260 4.470 0.001 0.000 0.227 26 S C 1.635 176.247 174.600 0.021 0.000 1.026 26 S CA 1.450 59.665 58.200 0.024 0.000 0.981 26 S CB -0.445 62.768 63.200 0.022 0.000 0.818 26 S HN 0.562 nan 8.310 nan 0.000 0.472 27 D N 1.712 122.136 120.400 0.039 0.000 2.183 27 D HA 0.122 4.762 4.640 0.001 0.000 0.203 27 D C 1.852 178.153 176.300 0.001 0.000 0.969 27 D CA 0.778 54.791 54.000 0.022 0.000 0.842 27 D CB -0.309 40.513 40.800 0.036 0.000 0.957 27 D HN 0.463 nan 8.370 nan 0.000 0.484 28 I N 0.923 121.500 120.570 0.012 0.000 2.252 28 I HA -0.198 3.972 4.170 0.001 0.000 0.245 28 I C 2.445 178.536 176.117 -0.042 0.000 1.102 28 I CA 0.823 62.113 61.300 -0.017 0.000 1.385 28 I CB -0.206 37.810 38.000 0.027 0.000 1.064 28 I HN -0.088 nan 8.210 nan 0.000 0.414 29 A N 0.523 123.338 122.820 -0.009 0.000 1.908 29 A HA -0.286 4.034 4.320 0.001 0.000 0.218 29 A C 2.331 179.899 177.584 -0.027 0.000 1.181 29 A CA 2.131 54.159 52.037 -0.014 0.000 0.627 29 A CB -0.679 18.309 19.000 -0.019 0.000 0.818 29 A HN 0.527 nan 8.150 nan 0.000 0.445 30 E N -0.177 120.008 120.200 -0.024 0.000 2.047 30 E HA -0.101 4.249 4.350 0.001 0.000 0.191 30 E C 2.127 178.708 176.600 -0.032 0.000 0.987 30 E CA 1.043 57.429 56.400 -0.023 0.000 0.799 30 E CB -0.292 29.398 29.700 -0.018 0.000 0.752 30 E HN 0.508 nan 8.360 nan 0.000 0.449 31 A N 0.856 123.650 122.820 -0.042 0.000 1.933 31 A HA -0.110 4.210 4.320 0.001 0.000 0.218 31 A C 2.042 179.593 177.584 -0.056 0.000 1.175 31 A CA 1.140 53.148 52.037 -0.050 0.000 0.628 31 A CB -0.365 18.601 19.000 -0.058 0.000 0.814 31 A HN 0.346 nan 8.150 nan 0.000 0.444 32 L N -1.757 119.414 121.223 -0.088 0.000 2.640 32 L HA 0.340 4.680 4.340 0.001 0.000 0.230 32 L C 1.204 178.046 176.870 -0.046 0.000 1.123 32 L CA 0.260 55.039 54.840 -0.102 0.000 0.900 32 L CB -0.122 41.790 42.059 -0.245 0.000 1.146 32 L HN 0.465 nan 8.230 nan 0.000 0.484 33 A N 0.854 123.658 122.820 -0.026 0.000 2.610 33 A HA -0.120 4.200 4.320 0.001 0.000 0.299 33 A C 0.228 177.824 177.584 0.019 0.000 1.487 33 A CA 0.868 52.905 52.037 -0.000 0.000 0.743 33 A CB -2.312 16.694 19.000 0.009 0.000 1.070 33 A HN 0.351 nan 8.150 nan 0.000 0.439 34 V N -2.609 117.320 119.914 0.024 0.000 3.102 34 V HA 0.792 4.912 4.120 0.001 0.000 0.312 34 V C 0.512 176.662 176.094 0.094 0.000 1.135 34 V CA -0.877 61.467 62.300 0.073 0.000 1.022 34 V CB 1.698 33.577 31.823 0.094 0.000 1.056 34 V HN 0.786 nan 8.190 nan 0.000 0.436 35 H N 3.302 122.399 119.070 0.045 0.000 2.732 35 H HA 0.326 4.882 4.556 0.001 0.000 0.351 35 H C -1.752 173.610 175.328 0.056 0.000 1.090 35 H CA -1.042 55.032 56.048 0.043 0.000 1.431 35 H CB 2.289 32.073 29.762 0.038 0.000 1.447 35 H HN 0.541 nan 8.280 nan 0.000 0.582 36 P HA -0.189 nan 4.420 nan 0.000 0.219 36 P C 1.395 178.768 177.300 0.121 0.000 1.146 36 P CA 1.615 64.676 63.100 -0.064 0.000 0.808 36 P CB 0.181 31.782 31.700 -0.165 0.000 0.779 37 S N -0.512 115.407 115.700 0.364 0.000 2.368 37 S HA -0.106 4.364 4.470 0.001 0.000 0.224 37 S C 2.174 176.870 174.600 0.160 0.000 1.029 37 S CA 1.442 59.802 58.200 0.266 0.000 0.988 37 S CB -1.439 61.914 63.200 0.255 0.000 0.838 37 S HN 0.090 nan 8.310 nan 0.000 0.462 38 S N 1.595 117.407 115.700 0.186 0.000 2.368 38 S HA -0.046 4.425 4.470 0.001 0.000 0.225 38 S C 1.986 176.646 174.600 0.100 0.000 1.030 38 S CA 1.309 59.583 58.200 0.123 0.000 0.999 38 S CB -0.701 62.596 63.200 0.162 0.000 0.844 38 S HN 0.428 nan 8.310 nan 0.000 0.459 39 V N 1.773 121.784 119.914 0.161 0.000 2.295 39 V HA -0.191 3.929 4.120 0.001 0.000 0.246 39 V C 2.549 178.647 176.094 0.007 0.000 1.049 39 V CA 2.152 64.561 62.300 0.183 0.000 1.024 39 V CB -1.382 30.553 31.823 0.187 0.000 0.648 39 V HN 0.507 nan 8.190 nan 0.000 0.447 40 T N -0.405 114.159 114.554 0.017 0.000 2.759 40 T HA -0.266 4.084 4.350 0.001 0.000 0.269 40 T C 1.941 176.593 174.700 -0.080 0.000 1.042 40 T CA 1.907 63.987 62.100 -0.033 0.000 1.140 40 T CB -0.223 68.693 68.868 0.081 0.000 0.864 40 T HN 0.482 nan 8.240 nan 0.000 0.455 41 K N 0.359 120.730 120.400 -0.048 0.000 2.057 41 K HA -0.079 4.241 4.320 0.001 0.000 0.206 41 K C 2.353 178.865 176.600 -0.146 0.000 1.050 41 K CA 1.294 57.541 56.287 -0.067 0.000 0.935 41 K CB -0.208 32.267 32.500 -0.041 0.000 0.715 41 K HN 0.181 nan 8.250 nan 0.000 0.439 42 M N 0.860 120.312 119.600 -0.246 0.000 2.175 42 M HA -0.082 4.398 4.480 0.001 0.000 0.264 42 M C 1.666 177.772 176.300 -0.324 0.000 1.063 42 M CA 1.295 56.351 55.300 -0.405 0.000 1.119 42 M CB -0.042 31.993 32.600 -0.942 0.000 1.377 42 M HN -0.007 nan 8.290 nan 0.000 0.415 43 V N 0.281 120.016 119.914 -0.298 0.000 2.490 43 V HA -0.275 3.845 4.120 0.001 0.000 0.250 43 V C 2.218 178.155 176.094 -0.262 0.000 1.061 43 V CA 1.832 63.946 62.300 -0.309 0.000 1.064 43 V CB -0.889 30.625 31.823 -0.514 0.000 0.670 43 V HN 0.568 nan 8.190 nan 0.000 0.461 44 Q N -0.283 119.394 119.800 -0.204 0.000 2.172 44 Q HA -0.206 4.135 4.340 0.001 0.000 0.200 44 Q C 2.338 178.318 176.000 -0.032 0.000 0.964 44 Q CA 1.403 57.165 55.803 -0.068 0.000 0.855 44 Q CB -0.158 28.575 28.738 -0.009 0.000 0.918 44 Q HN 0.578 nan 8.270 nan 0.000 0.444 45 K N 0.934 121.296 120.400 -0.062 0.000 2.097 45 K HA -0.098 4.223 4.320 0.001 0.000 0.205 45 K C 1.904 178.516 176.600 0.020 0.000 1.050 45 K CA 0.716 56.985 56.287 -0.030 0.000 0.938 45 K CB 0.072 32.531 32.500 -0.069 0.000 0.718 45 K HN 0.144 nan 8.250 nan 0.000 0.442 46 L N 0.938 122.160 121.223 -0.002 0.000 2.093 46 L HA -0.168 4.172 4.340 0.001 0.000 0.208 46 L C 2.466 179.426 176.870 0.149 0.000 1.085 46 L CA 1.210 56.116 54.840 0.110 0.000 0.755 46 L CB -0.527 41.547 42.059 0.025 0.000 0.904 46 L HN 0.393 nan 8.230 nan 0.000 0.435 47 D N 0.810 121.251 120.400 0.067 0.000 2.117 47 D HA -0.251 4.389 4.640 0.001 0.000 0.197 47 D C 2.123 178.463 176.300 0.066 0.000 0.987 47 D CA 1.275 55.322 54.000 0.079 0.000 0.829 47 D CB 0.219 41.072 40.800 0.088 0.000 0.961 47 D HN 0.236 nan 8.370 nan 0.000 0.460 48 K N 0.229 120.662 120.400 0.056 0.000 2.097 48 K HA -0.148 4.173 4.320 0.001 0.000 0.206 48 K C 0.919 177.536 176.600 0.029 0.000 1.049 48 K CA 1.444 57.754 56.287 0.040 0.000 0.933 48 K CB 0.096 32.616 32.500 0.033 0.000 0.717 48 K HN -0.037 nan 8.250 nan 0.000 0.442 49 D N 1.158 121.595 120.400 0.061 0.000 2.319 49 D HA -0.009 4.632 4.640 0.001 0.000 0.230 49 D C -0.551 175.643 176.300 -0.176 0.000 1.094 49 D CA 0.393 54.398 54.000 0.008 0.000 0.856 49 D CB 0.181 41.094 40.800 0.188 0.000 0.915 49 D HN 0.274 nan 8.370 nan 0.000 0.517 50 E N -1.442 118.711 120.200 -0.079 0.000 2.637 50 E HA -0.275 4.075 4.350 0.001 0.000 0.265 50 E C 0.020 176.524 176.600 -0.159 0.000 1.073 50 E CA 0.163 56.496 56.400 -0.111 0.000 0.778 50 E CB -1.748 27.868 29.700 -0.141 0.000 1.362 50 E HN 0.515 nan 8.360 nan 0.000 0.413 51 Y N -0.844 119.474 120.300 0.029 0.000 2.503 51 Y HA 0.158 4.708 4.550 0.000 0.000 0.278 51 Y C 1.011 176.942 175.900 0.052 0.000 1.111 51 Y CA 0.551 58.675 58.100 0.041 0.000 1.270 51 Y CB 0.488 38.972 38.460 0.040 0.000 1.063 51 Y HN 0.222 nan 8.280 nan 0.000 0.548 52 L N -3.669 117.665 121.223 0.184 0.000 2.892 52 L HA 0.579 4.919 4.340 0.001 0.000 0.269 52 L C -1.583 175.357 176.870 0.116 0.000 1.058 52 L CA -1.620 53.303 54.840 0.140 0.000 0.923 52 L CB 1.258 43.401 42.059 0.139 0.000 1.518 52 L HN -0.393 nan 8.230 nan 0.000 0.402 53 I N 1.470 122.112 120.570 0.121 0.000 2.418 53 I HA 0.373 4.543 4.170 0.001 0.000 0.287 53 I C -0.348 175.888 176.117 0.199 0.000 1.008 53 I CA -0.342 61.036 61.300 0.130 0.000 1.104 53 I CB 1.319 39.374 38.000 0.093 0.000 1.264 53 I HN 0.759 nan 8.210 nan 0.000 0.438 60 L N 1.525 122.849 121.223 0.168 0.000 2.257 60 L HA 0.679 5.020 4.340 0.001 0.000 0.290 60 L C -0.242 176.707 176.870 0.132 0.000 1.044 60 L CA -0.418 54.525 54.840 0.172 0.000 0.810 60 L CB 1.254 43.406 42.059 0.155 0.000 1.193 60 L HN 0.275 nan 8.230 nan 0.000 0.425 61 V N 5.488 125.476 119.914 0.122 0.000 2.487 61 V HA 0.422 4.542 4.120 0.001 0.000 0.298 61 V C 0.137 176.294 176.094 0.104 0.000 1.028 61 V CA -0.835 61.524 62.300 0.099 0.000 0.860 61 V CB 1.801 33.673 31.823 0.082 0.000 0.991 61 V HN 0.473 nan 8.190 nan 0.000 0.427 62 L N 4.284 125.569 121.223 0.104 0.000 2.371 62 L HA 0.439 4.779 4.340 0.001 0.000 0.272 62 L C 1.088 178.021 176.870 0.106 0.000 1.124 62 L CA -0.075 54.840 54.840 0.126 0.000 0.816 62 L CB 1.520 43.671 42.059 0.153 0.000 1.129 62 L HN 0.865 nan 8.230 nan 0.000 0.448 63 T N -2.056 112.562 114.554 0.106 0.000 2.824 63 T HA 0.115 4.466 4.350 0.001 0.000 0.277 63 T C 1.287 176.032 174.700 0.075 0.000 0.975 63 T CA -0.190 61.952 62.100 0.071 0.000 0.966 63 T CB 1.278 70.170 68.868 0.041 0.000 1.054 63 T HN 0.698 nan 8.240 nan 0.000 0.533 64 S N 0.000 115.729 115.700 0.048 0.000 2.383 64 S HA -0.211 4.259 4.470 0.001 0.000 0.229 64 S C 1.917 176.548 174.600 0.051 0.000 1.030 64 S CA 1.261 59.489 58.200 0.047 0.000 1.002 64 S CB -0.697 62.517 63.200 0.023 0.000 0.829 64 S HN 0.821 nan 8.310 nan 0.000 0.467 65 K N 1.531 121.948 120.400 0.027 0.000 2.057 65 K HA -0.022 4.298 4.320 0.001 0.000 0.206 65 K C 2.291 178.972 176.600 0.134 0.000 1.050 65 K CA 1.308 57.606 56.287 0.019 0.000 0.935 65 K CB -0.912 31.526 32.500 -0.103 0.000 0.715 65 K HN 0.476 nan 8.250 nan 0.000 0.439 66 G N 1.093 110.005 108.800 0.188 0.000 2.408 66 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 66 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 66 G C 1.271 176.310 174.900 0.231 0.000 1.150 66 G CA 0.524 45.804 45.100 0.301 0.000 0.776 66 G HN 0.275 nan 8.290 nan 0.000 0.542 67 K N 0.246 120.766 120.400 0.200 0.000 2.057 67 K HA -0.014 4.307 4.320 0.001 0.000 0.206 67 K C 2.404 179.084 176.600 0.134 0.000 1.050 67 K CA 1.132 57.567 56.287 0.247 0.000 0.935 67 K CB -0.111 32.513 32.500 0.206 0.000 0.715 67 K HN 0.257 nan 8.250 nan 0.000 0.439 68 K N 1.090 121.541 120.400 0.085 0.000 2.002 68 K HA -0.154 4.166 4.320 0.001 0.000 0.209 68 K C 1.982 178.579 176.600 -0.005 0.000 1.048 68 K CA 1.272 57.573 56.287 0.023 0.000 0.930 68 K CB 0.048 32.558 32.500 0.016 0.000 0.714 68 K HN -0.023 nan 8.250 nan 0.000 0.438 69 I N 1.235 121.840 120.570 0.058 0.000 2.252 69 I HA -0.119 4.051 4.170 0.001 0.000 0.245 69 I C 2.591 178.697 176.117 -0.019 0.000 1.102 69 I CA 1.496 62.838 61.300 0.069 0.000 1.385 69 I CB -1.852 36.252 38.000 0.173 0.000 1.064 69 I HN 0.386 nan 8.210 nan 0.000 0.414 70 G N 1.035 109.787 108.800 -0.080 0.000 2.446 70 G HA2 -0.313 3.647 3.960 0.001 0.000 0.217 70 G HA3 -0.313 3.647 3.960 0.001 0.000 0.217 70 G C 1.817 176.271 174.900 -0.744 0.000 1.168 70 G CA 0.973 45.889 45.100 -0.306 0.000 0.771 70 G HN 0.355 nan 8.290 nan 0.000 0.551 71 K N -0.019 119.886 120.400 -0.824 0.000 2.063 71 K HA -0.108 4.212 4.320 0.001 0.000 0.208 71 K C 2.724 179.216 176.600 -0.180 0.000 1.048 71 K CA 0.838 56.765 56.287 -0.600 0.000 0.928 71 K CB -0.101 32.257 32.500 -0.237 0.000 0.713 71 K HN 0.052 nan 8.250 nan 0.000 0.442 72 R N 0.671 121.129 120.500 -0.070 0.000 2.081 72 R HA -0.096 4.244 4.340 0.001 0.000 0.235 72 R C 2.365 178.829 176.300 0.274 0.000 1.131 72 R CA 1.179 57.357 56.100 0.130 0.000 0.960 72 R CB -0.670 29.692 30.300 0.103 0.000 0.856 72 R HN 0.324 nan 8.270 nan 0.000 0.436 73 L N 0.138 121.442 121.223 0.135 0.000 2.093 73 L HA -0.109 4.231 4.340 0.001 0.000 0.208 73 L C 2.472 179.398 176.870 0.092 0.000 1.085 73 L CA 0.767 55.679 54.840 0.120 0.000 0.755 73 L CB -0.497 41.603 42.059 0.069 0.000 0.904 73 L HN -0.067 nan 8.230 nan 0.000 0.435 74 V N -0.806 119.130 119.914 0.035 0.000 2.427 74 V HA -0.308 3.812 4.120 0.001 0.000 0.248 74 V C 2.275 178.453 176.094 0.139 0.000 1.051 74 V CA 1.680 64.022 62.300 0.071 0.000 1.048 74 V CB -0.638 31.217 31.823 0.052 0.000 0.666 74 V HN 0.414 nan 8.190 nan 0.000 0.456 75 Y N 1.516 121.850 120.300 0.056 0.000 2.128 75 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 75 Y C 2.745 178.710 175.900 0.109 0.000 1.154 75 Y CA 2.292 60.445 58.100 0.088 0.000 1.149 75 Y CB -0.365 38.147 38.460 0.087 0.000 0.976 75 Y HN 0.080 nan 8.280 nan 0.000 0.505 76 R N -1.126 119.361 120.500 -0.023 0.000 2.081 76 R HA -0.246 4.094 4.340 0.001 0.000 0.235 76 R C 2.331 178.529 176.300 -0.170 0.000 1.131 76 R CA 1.942 57.944 56.100 -0.162 0.000 0.960 76 R CB -0.684 29.580 30.300 -0.061 0.000 0.856 76 R HN 0.624 nan 8.270 nan 0.000 0.436 77 H N 0.304 119.289 119.070 -0.141 0.000 2.293 77 H HA -0.084 4.472 4.556 0.000 0.000 0.300 77 H C 1.856 177.125 175.328 -0.099 0.000 1.082 77 H CA 2.094 58.069 56.048 -0.122 0.000 1.308 77 H CB 0.188 29.910 29.762 -0.067 0.000 1.375 77 H HN 0.217 nan 8.280 nan 0.000 0.495 78 E N 0.243 120.517 120.200 0.123 0.000 2.077 78 E HA -0.160 4.190 4.350 0.001 0.000 0.193 78 E C 2.369 178.939 176.600 -0.051 0.000 0.989 78 E CA 0.877 57.321 56.400 0.074 0.000 0.800 78 E CB -0.415 29.328 29.700 0.073 0.000 0.746 78 E HN 0.414 nan 8.360 nan 0.000 0.452 79 L N 0.920 122.018 121.223 -0.208 0.000 2.017 79 L HA -0.143 4.197 4.340 0.001 0.000 0.208 79 L C 2.302 179.126 176.870 -0.077 0.000 1.073 79 L CA 1.435 56.146 54.840 -0.215 0.000 0.745 79 L CB -0.535 41.247 42.059 -0.461 0.000 0.894 79 L HN 0.054 nan 8.230 nan 0.000 0.432 80 L N -0.852 120.301 121.223 -0.117 0.000 2.083 80 L HA -0.183 4.157 4.340 0.001 0.000 0.209 80 L C 2.555 179.419 176.870 -0.009 0.000 1.083 80 L CA 1.255 56.075 54.840 -0.034 0.000 0.752 80 L CB -0.643 41.326 42.059 -0.151 0.000 0.899 80 L HN 0.362 nan 8.230 nan 0.000 0.433 81 E N -0.099 120.052 120.200 -0.081 0.000 2.051 81 E HA -0.248 4.103 4.350 0.001 0.000 0.192 81 E C 2.219 178.815 176.600 -0.006 0.000 0.991 81 E CA 1.185 57.557 56.400 -0.046 0.000 0.799 81 E CB -0.091 29.616 29.700 0.012 0.000 0.748 81 E HN 0.593 nan 8.360 nan 0.000 0.449 82 Q N -0.065 119.752 119.800 0.027 0.000 2.096 82 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 82 Q C 2.122 178.165 176.000 0.072 0.000 0.982 82 Q CA 1.356 57.187 55.803 0.047 0.000 0.850 82 Q CB -0.309 28.468 28.738 0.064 0.000 0.901 82 Q HN 0.248 nan 8.270 nan 0.000 0.422 83 F N 1.548 121.478 119.950 -0.033 0.000 2.069 83 F HA -0.191 4.336 4.527 0.000 0.000 0.298 83 F C 1.770 177.545 175.800 -0.041 0.000 1.113 83 F CA 1.371 59.359 58.000 -0.020 0.000 1.214 83 F CB -0.412 38.570 39.000 -0.030 0.000 0.978 83 F HN -0.056 nan 8.300 nan 0.000 0.474 84 L N -0.008 120.945 121.223 -0.450 0.000 2.083 84 L HA -0.185 4.156 4.340 0.001 0.000 0.209 84 L C 2.766 179.439 176.870 -0.329 0.000 1.083 84 L CA 1.622 56.142 54.840 -0.532 0.000 0.752 84 L CB -0.728 41.161 42.059 -0.283 0.000 0.899 84 L HN 0.152 nan 8.230 nan 0.000 0.433 85 R N 0.803 121.190 120.500 -0.189 0.000 2.073 85 R HA -0.166 4.175 4.340 0.001 0.000 0.234 85 R C 2.330 178.539 176.300 -0.151 0.000 1.134 85 R CA 1.523 57.546 56.100 -0.128 0.000 0.952 85 R CB -0.229 30.034 30.300 -0.063 0.000 0.850 85 R HN 0.252 nan 8.270 nan 0.000 0.433 86 I N 1.427 121.906 120.570 -0.152 0.000 2.208 86 I HA -0.279 3.891 4.170 0.001 0.000 0.245 86 I C 2.110 178.052 176.117 -0.292 0.000 1.097 86 I CA 1.381 62.578 61.300 -0.172 0.000 1.363 86 I CB -0.212 37.739 38.000 -0.083 0.000 1.051 86 I HN 0.370 nan 8.210 nan 0.000 0.413 87 I N -1.679 118.677 120.570 -0.356 0.000 3.564 87 I HA 0.278 4.449 4.170 0.001 0.000 0.294 87 I C 1.281 177.245 176.117 -0.255 0.000 1.289 87 I CA 0.731 61.818 61.300 -0.353 0.000 1.325 87 I CB -0.375 37.392 38.000 -0.388 0.000 1.039 87 I HN 0.301 nan 8.210 nan 0.000 0.474 88 G N 1.223 109.893 108.800 -0.216 0.000 2.144 88 G HA2 -0.198 3.762 3.960 0.001 0.000 0.218 88 G HA3 -0.198 3.762 3.960 0.001 0.000 0.218 88 G C 0.101 174.921 174.900 -0.133 0.000 0.988 88 G CA -0.003 45.005 45.100 -0.153 0.000 0.659 88 G HN 0.273 nan 8.290 nan 0.000 0.522 89 V N 1.429 121.247 119.914 -0.159 0.000 2.655 89 V HA 0.329 4.449 4.120 0.001 0.000 0.300 89 V C 1.018 177.058 176.094 -0.089 0.000 1.044 89 V CA 0.216 62.440 62.300 -0.127 0.000 1.095 89 V CB 1.336 33.067 31.823 -0.152 0.000 0.952 89 V HN 0.540 nan 8.190 nan 0.000 0.485 90 D N 3.317 123.678 120.400 -0.065 0.000 2.531 90 D HA -0.084 4.556 4.640 0.001 0.000 0.239 90 D C 1.136 177.414 176.300 -0.037 0.000 1.144 90 D CA 0.174 54.146 54.000 -0.046 0.000 0.869 90 D CB 0.895 41.674 40.800 -0.035 0.000 1.160 90 D HN 0.660 nan 8.370 nan 0.000 0.484 91 E N 2.993 123.175 120.200 -0.030 0.000 2.147 91 E HA -0.314 4.036 4.350 0.001 0.000 0.199 91 E C 1.613 178.215 176.600 0.002 0.000 1.005 91 E CA 2.127 58.518 56.400 -0.016 0.000 0.810 91 E CB -0.144 29.548 29.700 -0.013 0.000 0.736 91 E HN 0.808 nan 8.360 nan 0.000 0.460 92 E N -0.148 120.052 120.200 -0.000 0.000 2.268 92 E HA -0.194 4.156 4.350 0.001 0.000 0.195 92 E C 1.468 178.083 176.600 0.026 0.000 0.995 92 E CA 1.043 57.450 56.400 0.012 0.000 0.836 92 E CB -0.092 29.609 29.700 0.002 0.000 0.763 92 E HN 0.176 nan 8.360 nan 0.000 0.491 93 K N 0.195 120.602 120.400 0.011 0.000 2.361 93 K HA 0.206 4.526 4.320 0.001 0.000 0.194 93 K C 1.932 178.537 176.600 0.008 0.000 1.032 93 K CA -0.016 56.277 56.287 0.010 0.000 1.048 93 K CB 0.280 32.772 32.500 -0.013 0.000 0.842 93 K HN 0.153 nan 8.250 nan 0.000 0.526 94 I N 0.497 121.073 120.570 0.010 0.000 2.142 94 I HA -0.332 3.839 4.170 0.001 0.000 0.240 94 I C 2.287 178.413 176.117 0.015 0.000 1.078 94 I CA 1.496 62.792 61.300 -0.007 0.000 1.343 94 I CB -0.289 37.706 38.000 -0.007 0.000 1.046 94 I HN 0.139 nan 8.210 nan 0.000 0.405 95 Y N 2.067 122.355 120.300 -0.021 0.000 2.128 95 Y HA -0.311 4.240 4.550 0.000 0.000 0.284 95 Y C 2.293 178.191 175.900 -0.004 0.000 1.154 95 Y CA 2.077 60.182 58.100 0.008 0.000 1.149 95 Y CB -0.626 37.860 38.460 0.043 0.000 0.976 95 Y HN 0.200 nan 8.280 nan 0.000 0.505 96 N N -0.364 118.354 118.700 0.030 0.000 2.166 96 N HA -0.191 4.549 4.740 0.001 0.000 0.186 96 N C 1.148 176.595 175.510 -0.104 0.000 1.019 96 N CA 1.096 54.124 53.050 -0.038 0.000 0.856 96 N CB -0.164 38.350 38.487 0.045 0.000 0.993 96 N HN 0.381 nan 8.380 nan 0.000 0.426 97 D N 0.379 120.724 120.400 -0.091 0.000 2.117 97 D HA -0.072 4.569 4.640 0.001 0.000 0.198 97 D C 2.079 178.288 176.300 -0.152 0.000 0.982 97 D CA 0.576 54.520 54.000 -0.093 0.000 0.828 97 D CB -0.323 40.433 40.800 -0.073 0.000 0.967 97 D HN -0.007 nan 8.370 nan 0.000 0.464 98 V N 1.327 121.099 119.914 -0.238 0.000 2.343 98 V HA -0.176 3.944 4.120 0.001 0.000 0.247 98 V C 2.345 178.203 176.094 -0.394 0.000 1.051 98 V CA 1.412 63.499 62.300 -0.354 0.000 1.036 98 V CB -0.329 31.164 31.823 -0.550 0.000 0.654 98 V HN 0.135 nan 8.190 nan 0.000 0.451 99 E N 0.500 120.450 120.200 -0.417 0.000 2.160 99 E HA -0.173 4.178 4.350 0.001 0.000 0.195 99 E C 2.250 178.758 176.600 -0.154 0.000 0.991 99 E CA 1.534 57.749 56.400 -0.310 0.000 0.810 99 E CB -0.540 28.955 29.700 -0.341 0.000 0.742 99 E HN 0.638 nan 8.360 nan 0.000 0.466 100 G N 1.232 109.971 108.800 -0.101 0.000 2.408 100 G HA2 -0.126 3.835 3.960 0.001 0.000 0.213 100 G HA3 -0.126 3.835 3.960 0.001 0.000 0.213 100 G C 1.724 176.664 174.900 0.067 0.000 1.177 100 G CA 0.613 45.728 45.100 0.025 0.000 0.802 100 G HN 0.389 nan 8.290 nan 0.000 0.533 101 I N -0.321 120.232 120.570 -0.029 0.000 2.716 101 I HA 0.097 4.267 4.170 0.001 0.000 0.259 101 I C 2.403 178.437 176.117 -0.140 0.000 1.172 101 I CA 1.502 62.799 61.300 -0.004 0.000 1.478 101 I CB -0.410 37.570 38.000 -0.034 0.000 1.104 101 I HN 0.363 nan 8.210 nan 0.000 0.439 102 E N 1.385 121.394 120.200 -0.318 0.000 2.187 102 E HA -0.302 4.048 4.350 0.001 0.000 0.199 102 E C 1.496 177.804 176.600 -0.486 0.000 1.004 102 E CA 1.757 57.890 56.400 -0.444 0.000 0.813 102 E CB -0.761 28.614 29.700 -0.542 0.000 0.736 102 E HN 0.669 nan 8.360 nan 0.000 0.468 103 H N -0.387 118.511 119.070 -0.287 0.000 2.535 103 H HA 0.079 4.636 4.556 0.001 0.000 0.273 103 H C 0.921 175.946 175.328 -0.505 0.000 0.983 103 H CA 0.929 56.728 56.048 -0.414 0.000 1.238 103 H CB 0.142 29.594 29.762 -0.518 0.000 1.412 103 H HN 0.402 nan 8.280 nan 0.000 0.562 104 H N -0.109 118.942 119.070 -0.031 0.000 2.542 104 H HA 0.278 4.835 4.556 0.000 0.000 0.283 104 H C 0.226 175.495 175.328 -0.098 0.000 1.059 104 H CA -0.025 55.995 56.048 -0.047 0.000 1.162 104 H CB 1.030 30.775 29.762 -0.028 0.000 1.539 104 H HN 0.113 nan 8.280 nan 0.000 0.543 105 L N 1.946 123.107 121.223 -0.103 0.000 2.307 105 L HA 0.220 4.561 4.340 0.001 0.000 0.284 105 L C 0.679 177.401 176.870 -0.247 0.000 1.023 105 L CA -0.751 53.995 54.840 -0.156 0.000 0.810 105 L CB 1.750 43.687 42.059 -0.203 0.000 1.231 105 L HN 0.099 nan 8.230 nan 0.000 0.423 106 S N 0.567 116.166 115.700 -0.168 0.000 2.600 106 S HA 0.091 4.561 4.470 0.001 0.000 0.265 106 S C 0.648 175.114 174.600 -0.224 0.000 1.325 106 S CA -0.403 57.703 58.200 -0.157 0.000 1.002 106 S CB 0.565 63.745 63.200 -0.033 0.000 0.921 106 S HN 0.630 nan 8.310 nan 0.000 0.554 107 W N 1.100 122.403 121.300 0.006 0.000 2.392 107 W HA -0.058 4.603 4.660 0.000 0.000 0.279 107 W C 2.617 179.137 176.519 0.003 0.000 1.225 107 W CA 1.057 58.409 57.345 0.011 0.000 1.233 107 W CB -0.406 29.064 29.460 0.017 0.000 1.122 107 W HN 0.858 nan 8.180 nan 0.000 0.561 108 N N -0.343 118.458 118.700 0.168 0.000 2.084 108 N HA -0.187 4.554 4.740 0.001 0.000 0.190 108 N C 1.734 177.265 175.510 0.036 0.000 1.030 108 N CA 1.747 54.855 53.050 0.097 0.000 0.849 108 N CB -0.270 38.252 38.487 0.058 0.000 1.012 108 N HN -0.000 nan 8.380 nan 0.000 0.423 109 S N 0.768 116.457 115.700 -0.018 0.000 2.368 109 S HA -0.043 4.427 4.470 0.001 0.000 0.225 109 S C 1.980 176.526 174.600 -0.091 0.000 1.030 109 S CA 0.543 58.700 58.200 -0.071 0.000 0.999 109 S CB -0.094 63.045 63.200 -0.101 0.000 0.844 109 S HN 0.319 nan 8.310 nan 0.000 0.459 110 I N 2.271 122.790 120.570 -0.084 0.000 2.226 110 I HA -0.160 4.010 4.170 0.001 0.000 0.245 110 I C 1.950 178.098 176.117 0.053 0.000 1.100 110 I CA 1.418 62.680 61.300 -0.063 0.000 1.374 110 I CB -1.458 36.495 38.000 -0.079 0.000 1.057 110 I HN 0.205 nan 8.210 nan 0.000 0.413 111 D N 0.597 121.077 120.400 0.134 0.000 2.117 111 D HA -0.155 4.485 4.640 0.001 0.000 0.197 111 D C 2.320 178.650 176.300 0.050 0.000 0.987 111 D CA 0.949 55.029 54.000 0.133 0.000 0.829 111 D CB -0.160 40.719 40.800 0.132 0.000 0.961 111 D HN 0.191 nan 8.370 nan 0.000 0.460 112 R N 0.338 120.838 120.500 0.001 0.000 2.115 112 R HA 0.030 4.370 4.340 0.001 0.000 0.230 112 R C 2.494 178.743 176.300 -0.086 0.000 1.111 112 R CA 0.258 56.334 56.100 -0.040 0.000 0.976 112 R CB -0.635 29.631 30.300 -0.057 0.000 0.870 112 R HN 0.345 nan 8.270 nan 0.000 0.445 113 I N -0.048 120.435 120.570 -0.144 0.000 2.394 113 I HA -0.136 4.034 4.170 0.001 0.000 0.251 113 I C 2.365 178.416 176.117 -0.110 0.000 1.136 113 I CA 1.222 62.364 61.300 -0.264 0.000 1.425 113 I CB -0.552 37.184 38.000 -0.439 0.000 1.079 113 I HN 0.213 nan 8.210 nan 0.000 0.425 114 G N 0.657 109.445 108.800 -0.019 0.000 2.418 114 G HA2 -0.232 3.728 3.960 0.001 0.000 0.217 114 G HA3 -0.232 3.728 3.960 0.001 0.000 0.217 114 G C 1.255 176.200 174.900 0.075 0.000 1.158 114 G CA 0.823 45.964 45.100 0.068 0.000 0.771 114 G HN 0.283 nan 8.290 nan 0.000 0.545 115 D N 0.161 120.589 120.400 0.046 0.000 2.144 115 D HA -0.082 4.559 4.640 0.001 0.000 0.199 115 D C 2.389 178.726 176.300 0.062 0.000 0.984 115 D CA 0.484 54.512 54.000 0.047 0.000 0.834 115 D CB -0.274 40.533 40.800 0.012 0.000 0.955 115 D HN 0.248 nan 8.370 nan 0.000 0.465 116 L N 0.690 121.934 121.223 0.035 0.000 2.046 116 L HA -0.142 4.198 4.340 0.001 0.000 0.208 116 L C 2.253 179.284 176.870 0.269 0.000 1.077 116 L CA 1.219 56.111 54.840 0.086 0.000 0.747 116 L CB -0.317 41.776 42.059 0.057 0.000 0.896 116 L HN -0.144 nan 8.230 nan 0.000 0.432 117 V N -0.574 119.486 119.914 0.243 0.000 2.343 117 V HA -0.302 3.819 4.120 0.001 0.000 0.247 117 V C 2.572 178.808 176.094 0.237 0.000 1.051 117 V CA 1.788 64.264 62.300 0.293 0.000 1.036 117 V CB -0.625 31.321 31.823 0.206 0.000 0.654 117 V HN 0.578 nan 8.190 nan 0.000 0.451 118 Q N -0.255 119.645 119.800 0.168 0.000 2.084 118 Q HA -0.258 4.082 4.340 0.001 0.000 0.202 118 Q C 2.041 178.103 176.000 0.103 0.000 0.978 118 Q CA 2.214 58.091 55.803 0.123 0.000 0.844 118 Q CB -0.784 28.013 28.738 0.099 0.000 0.898 118 Q HN 0.707 nan 8.270 nan 0.000 0.426 119 Y N -0.135 120.140 120.300 -0.042 0.000 2.069 119 Y HA -0.290 4.260 4.550 0.000 0.000 0.278 119 Y C 1.637 177.420 175.900 -0.195 0.000 1.175 119 Y CA 2.354 60.348 58.100 -0.177 0.000 1.134 119 Y CB -0.639 37.617 38.460 -0.340 0.000 0.965 119 Y HN 0.230 nan 8.280 nan 0.000 0.498 120 F N 0.157 120.127 119.950 0.033 0.000 2.259 120 F HA -0.114 4.414 4.527 0.001 0.000 0.298 120 F C 2.338 178.101 175.800 -0.061 0.000 1.088 120 F CA 1.081 59.041 58.000 -0.067 0.000 1.358 120 F CB -0.167 38.885 39.000 0.085 0.000 1.040 120 F HN 0.048 nan 8.300 nan 0.000 0.505 121 E N 0.750 121.043 120.200 0.155 0.000 2.208 121 E HA -0.185 4.165 4.350 0.001 0.000 0.193 121 E C 1.871 178.488 176.600 0.029 0.000 0.988 121 E CA 1.235 57.691 56.400 0.093 0.000 0.828 121 E CB -0.350 29.409 29.700 0.099 0.000 0.763 121 E HN 0.676 nan 8.360 nan 0.000 0.478 122 E N 0.348 120.537 120.200 -0.018 0.000 2.435 122 E HA -0.041 4.309 4.350 0.001 0.000 0.195 122 E C 0.178 176.743 176.600 -0.059 0.000 1.029 122 E CA 0.428 56.806 56.400 -0.037 0.000 0.865 122 E CB 0.308 29.980 29.700 -0.047 0.000 0.833 122 E HN -0.169 nan 8.360 nan 0.000 0.510 123 D N 0.261 120.609 120.400 -0.086 0.000 2.478 123 D HA 0.037 4.678 4.640 0.001 0.000 0.240 123 D C -0.633 175.645 176.300 -0.037 0.000 1.364 123 D CA -0.454 53.500 54.000 -0.076 0.000 0.987 123 D CB 1.456 42.179 40.800 -0.128 0.000 1.328 123 D HN 0.006 nan 8.370 nan 0.000 0.584 124 D N 2.522 122.918 120.400 -0.005 0.000 2.271 124 D HA -0.165 4.476 4.640 0.001 0.000 0.207 124 D C 1.759 178.071 176.300 0.021 0.000 0.983 124 D CA 1.601 55.611 54.000 0.017 0.000 0.878 124 D CB 0.456 41.262 40.800 0.011 0.000 0.920 124 D HN 0.401 nan 8.370 nan 0.000 0.479 125 A N 0.234 123.056 122.820 0.004 0.000 1.972 125 A HA -0.182 4.139 4.320 0.001 0.000 0.219 125 A C 2.210 179.816 177.584 0.036 0.000 1.169 125 A CA 1.281 53.324 52.037 0.011 0.000 0.635 125 A CB -0.449 18.549 19.000 -0.004 0.000 0.810 125 A HN 0.227 nan 8.150 nan 0.000 0.446 126 R N -0.238 120.281 120.500 0.032 0.000 2.092 126 R HA -0.077 4.263 4.340 0.001 0.000 0.231 126 R C 2.145 178.611 176.300 0.276 0.000 1.119 126 R CA 1.574 57.743 56.100 0.116 0.000 0.970 126 R CB -0.236 30.009 30.300 -0.093 0.000 0.864 126 R HN 0.507 nan 8.270 nan 0.000 0.440 127 K N 0.419 120.944 120.400 0.208 0.000 2.057 127 K HA -0.093 4.228 4.320 0.001 0.000 0.207 127 K C 1.969 178.586 176.600 0.029 0.000 1.049 127 K CA 0.951 57.283 56.287 0.075 0.000 0.931 127 K CB 0.045 32.559 32.500 0.022 0.000 0.714 127 K HN -0.014 nan 8.250 nan 0.000 0.440 128 K N 1.192 121.616 120.400 0.040 0.000 2.057 128 K HA -0.137 4.183 4.320 0.001 0.000 0.207 128 K C 1.624 178.246 176.600 0.036 0.000 1.049 128 K CA 1.367 57.669 56.287 0.024 0.000 0.931 128 K CB -0.323 32.190 32.500 0.021 0.000 0.714 128 K HN 0.185 nan 8.250 nan 0.000 0.440 129 D N 0.917 121.356 120.400 0.066 0.000 2.144 129 D HA -0.136 4.504 4.640 0.001 0.000 0.199 129 D C 1.922 178.269 176.300 0.080 0.000 0.984 129 D CA 0.539 54.584 54.000 0.076 0.000 0.834 129 D CB -0.135 40.727 40.800 0.102 0.000 0.955 129 D HN 0.018 nan 8.370 nan 0.000 0.465 130 L N 1.364 122.644 121.223 0.095 0.000 2.056 130 L HA -0.120 4.221 4.340 0.001 0.000 0.207 130 L C 1.821 178.689 176.870 -0.003 0.000 1.078 130 L CA 1.769 56.641 54.840 0.054 0.000 0.749 130 L CB -0.310 41.730 42.059 -0.031 0.000 0.901 130 L HN -0.163 nan 8.230 nan 0.000 0.433 131 K N -0.936 119.451 120.400 -0.021 0.000 2.209 131 K HA -0.071 4.250 4.320 0.001 0.000 0.204 131 K C 2.020 178.613 176.600 -0.011 0.000 1.048 131 K CA 1.300 57.569 56.287 -0.029 0.000 0.940 131 K CB -0.170 32.310 32.500 -0.033 0.000 0.729 131 K HN 0.316 nan 8.250 nan 0.000 0.451 132 S N 1.354 117.057 115.700 0.005 0.000 2.368 132 S HA -0.059 4.411 4.470 0.001 0.000 0.224 132 S C 1.931 176.537 174.600 0.009 0.000 1.029 132 S CA 0.918 59.123 58.200 0.009 0.000 0.988 132 S CB -0.156 63.055 63.200 0.018 0.000 0.838 132 S HN 0.214 nan 8.310 nan 0.000 0.462 133 I N 1.690 122.270 120.570 0.015 0.000 2.315 133 I HA -0.215 3.955 4.170 0.001 0.000 0.248 133 I C 2.471 178.590 176.117 0.003 0.000 1.117 133 I CA 1.118 62.427 61.300 0.015 0.000 1.404 133 I CB -0.410 37.606 38.000 0.027 0.000 1.071 133 I HN 0.349 nan 8.210 nan 0.000 0.419 134 Q N 0.750 120.547 119.800 -0.006 0.000 2.291 134 Q HA -0.199 4.141 4.340 0.001 0.000 0.206 134 Q C 1.837 177.829 176.000 -0.013 0.000 0.976 134 Q CA 1.137 56.931 55.803 -0.016 0.000 0.875 134 Q CB -0.068 28.652 28.738 -0.031 0.000 0.927 134 Q HN 0.507 nan 8.270 nan 0.000 0.450 135 K N 0.469 120.864 120.400 -0.009 0.000 2.365 135 K HA 0.041 4.362 4.320 0.001 0.000 0.197 135 K C 0.520 177.118 176.600 -0.004 0.000 1.042 135 K CA 0.183 56.466 56.287 -0.007 0.000 0.987 135 K CB 0.252 32.749 32.500 -0.006 0.000 0.779 135 K HN 0.080 nan 8.250 nan 0.000 0.484 136 K N 0.000 120.399 120.400 -0.001 0.000 2.780 136 K HA 0.000 4.320 4.320 0.001 0.000 0.191 136 K CA 0.000 56.287 56.287 0.001 0.000 0.838 136 K CB 0.000 32.502 32.500 0.004 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543