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 2i15_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPQLLALKQ FVQTEFEKVD FETFRQNFNR CLEREQSTLL IYEDDDYDDQ DATA SEQUENCE SFFLKPMLSD AFFISSEVVK QLDLXXXXXX XPKGDVKSCC QSFYEALTLF DATA SEQUENCE ISALAITKGV DVGRYHQQLG KRFGVLTVY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.330 121.731 120.400 0.003 0.000 2.502 2 K HA 0.410 4.729 4.320 -0.001 0.000 0.254 2 K C -2.511 174.092 176.600 0.005 0.000 0.947 2 K CA -1.811 54.478 56.287 0.003 0.000 0.834 2 K CB 1.633 34.135 32.500 0.003 0.000 1.112 2 K HN 0.225 nan 8.250 nan 0.000 0.427 3 P HA -0.286 nan 4.420 nan 0.000 0.216 3 P C 1.322 178.627 177.300 0.008 0.000 1.157 3 P CA 1.355 64.459 63.100 0.006 0.000 0.880 3 P CB 0.331 32.034 31.700 0.004 0.000 0.791 4 Q N -0.915 118.887 119.800 0.004 0.000 2.061 4 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 4 Q C 2.141 178.145 176.000 0.008 0.000 0.984 4 Q CA 1.231 57.035 55.803 0.002 0.000 0.846 4 Q CB -0.770 27.966 28.738 -0.003 0.000 0.902 4 Q HN 0.178 nan 8.270 nan 0.000 0.421 5 L N 0.835 122.063 121.223 0.009 0.000 2.042 5 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 5 L C 2.422 179.304 176.870 0.020 0.000 1.076 5 L CA 1.291 56.139 54.840 0.013 0.000 0.749 5 L CB -0.476 41.589 42.059 0.010 0.000 0.893 5 L HN 0.428 nan 8.230 nan 0.000 0.432 6 L N 0.079 121.313 121.223 0.018 0.000 1.971 6 L HA -0.190 4.149 4.340 -0.001 0.000 0.215 6 L C 2.596 179.488 176.870 0.036 0.000 1.072 6 L CA 2.492 57.345 54.840 0.022 0.000 0.758 6 L CB -1.267 40.802 42.059 0.017 0.000 0.889 6 L HN 0.119 nan 8.230 nan 0.000 0.433 7 A N -0.084 122.758 122.820 0.037 0.000 1.883 7 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 7 A C 2.443 180.084 177.584 0.095 0.000 1.186 7 A CA 2.113 54.184 52.037 0.057 0.000 0.624 7 A CB -1.183 17.838 19.000 0.035 0.000 0.822 7 A HN 0.617 nan 8.150 nan 0.000 0.444 8 L N -0.526 120.737 121.223 0.067 0.000 2.013 8 L HA -0.274 4.065 4.340 -0.001 0.000 0.212 8 L C 2.704 179.663 176.870 0.149 0.000 1.073 8 L CA 2.488 57.384 54.840 0.093 0.000 0.753 8 L CB -0.374 41.714 42.059 0.049 0.000 0.890 8 L HN 0.558 nan 8.230 nan 0.000 0.432 9 K N -0.496 119.957 120.400 0.089 0.000 2.026 9 K HA -0.301 4.019 4.320 -0.001 0.000 0.208 9 K C 2.108 178.748 176.600 0.067 0.000 1.048 9 K CA 1.946 58.271 56.287 0.063 0.000 0.929 9 K CB -0.087 32.431 32.500 0.030 0.000 0.713 9 K HN 0.212 nan 8.250 nan 0.000 0.439 10 Q N -0.044 119.802 119.800 0.077 0.000 2.096 10 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 10 Q C 1.792 177.841 176.000 0.082 0.000 0.982 10 Q CA 1.998 57.840 55.803 0.066 0.000 0.850 10 Q CB -0.336 28.445 28.738 0.072 0.000 0.901 10 Q HN 0.409 nan 8.270 nan 0.000 0.422 11 F N -0.317 119.636 119.950 0.006 0.000 2.051 11 F HA -0.187 4.339 4.527 -0.002 0.000 0.296 11 F C 2.060 177.869 175.800 0.015 0.000 1.122 11 F CA 1.701 59.707 58.000 0.010 0.000 1.201 11 F CB -0.745 38.262 39.000 0.011 0.000 0.978 11 F HN 0.059 nan 8.300 nan 0.000 0.472 12 V N -0.114 119.778 119.914 -0.036 0.000 2.626 12 V HA -0.236 3.883 4.120 -0.001 0.000 0.252 12 V C 2.120 178.133 176.094 -0.134 0.000 1.067 12 V CA 2.194 64.415 62.300 -0.132 0.000 1.081 12 V CB -0.943 30.919 31.823 0.065 0.000 0.686 12 V HN 0.662 nan 8.190 nan 0.000 0.468 13 Q N 0.267 120.021 119.800 -0.077 0.000 2.016 13 Q HA -0.171 4.168 4.340 -0.001 0.000 0.200 13 Q C 2.321 178.311 176.000 -0.017 0.000 0.978 13 Q CA 2.653 58.433 55.803 -0.038 0.000 0.833 13 Q CB -0.287 28.437 28.738 -0.023 0.000 0.895 13 Q HN 0.718 nan 8.270 nan 0.000 0.427 14 T N 0.602 115.102 114.554 -0.089 0.000 2.777 14 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 14 T C 1.505 176.100 174.700 -0.174 0.000 1.040 14 T CA 1.351 63.386 62.100 -0.107 0.000 1.141 14 T CB -0.226 68.579 68.868 -0.106 0.000 0.868 14 T HN 0.256 nan 8.240 nan 0.000 0.444 15 E N 0.864 120.874 120.200 -0.316 0.000 2.070 15 E HA -0.120 4.230 4.350 -0.001 0.000 0.197 15 E C 1.677 178.152 176.600 -0.209 0.000 1.004 15 E CA 1.080 57.272 56.400 -0.347 0.000 0.805 15 E CB -0.569 28.793 29.700 -0.563 0.000 0.744 15 E HN 0.534 nan 8.360 nan 0.000 0.451 16 F N 1.432 121.182 119.950 -0.333 0.000 2.171 16 F HA -0.132 4.394 4.527 -0.002 0.000 0.300 16 F C 1.729 177.375 175.800 -0.258 0.000 1.090 16 F CA 1.730 59.496 58.000 -0.390 0.000 1.293 16 F CB -0.021 38.744 39.000 -0.390 0.000 1.013 16 F HN 0.068 nan 8.300 nan 0.000 0.486 17 E N 0.393 120.435 120.200 -0.262 0.000 2.216 17 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 17 E C 1.412 177.860 176.600 -0.253 0.000 0.988 17 E CA 1.064 57.285 56.400 -0.298 0.000 0.834 17 E CB -0.247 29.397 29.700 -0.093 0.000 0.772 17 E HN 0.539 nan 8.360 nan 0.000 0.479 18 K N 0.626 120.903 120.400 -0.206 0.000 2.469 18 K HA 0.247 4.566 4.320 -0.001 0.000 0.201 18 K C 0.026 176.538 176.600 -0.146 0.000 1.028 18 K CA -0.108 56.091 56.287 -0.148 0.000 1.170 18 K CB 0.796 33.229 32.500 -0.111 0.000 0.874 18 K HN -0.134 nan 8.250 nan 0.000 0.507 19 V N 1.283 121.073 119.914 -0.208 0.000 2.864 19 V HA 0.128 4.247 4.120 -0.001 0.000 0.314 19 V C -1.200 174.808 176.094 -0.144 0.000 1.073 19 V CA -0.992 61.216 62.300 -0.153 0.000 0.956 19 V CB 1.937 33.661 31.823 -0.165 0.000 1.023 19 V HN 0.340 nan 8.190 nan 0.000 0.435 20 D N 2.656 123.018 120.400 -0.063 0.000 2.412 20 D HA -0.010 4.629 4.640 -0.001 0.000 0.257 20 D C 0.698 176.985 176.300 -0.021 0.000 1.217 20 D CA 0.363 54.345 54.000 -0.029 0.000 0.897 20 D CB 0.463 41.259 40.800 -0.007 0.000 1.132 20 D HN 0.401 nan 8.370 nan 0.000 0.493 21 F N 3.949 123.829 119.950 -0.117 0.000 2.046 21 F HA -0.179 4.347 4.527 -0.001 0.000 0.297 21 F C 1.959 177.815 175.800 0.093 0.000 1.123 21 F CA 1.671 59.625 58.000 -0.075 0.000 1.199 21 F CB -0.241 38.695 39.000 -0.107 0.000 0.972 21 F HN 0.461 nan 8.300 nan 0.000 0.474 22 E N -0.419 119.677 120.200 -0.173 0.000 2.209 22 E HA -0.155 4.194 4.350 -0.001 0.000 0.196 22 E C 2.104 178.592 176.600 -0.188 0.000 0.993 22 E CA 1.855 58.129 56.400 -0.210 0.000 0.819 22 E CB -0.395 29.328 29.700 0.039 0.000 0.745 22 E HN 0.472 nan 8.360 nan 0.000 0.477 23 T N -0.506 113.985 114.554 -0.106 0.000 2.894 23 T HA -0.033 4.316 4.350 -0.001 0.000 0.258 23 T C 1.382 176.046 174.700 -0.061 0.000 1.043 23 T CA 0.764 62.829 62.100 -0.059 0.000 1.141 23 T CB -0.353 68.508 68.868 -0.012 0.000 0.873 23 T HN 0.239 nan 8.240 nan 0.000 0.449 24 F N 2.908 122.747 119.950 -0.186 0.000 2.075 24 F HA -0.047 4.480 4.527 -0.001 0.000 0.297 24 F C 2.549 178.274 175.800 -0.125 0.000 1.113 24 F CA 1.322 59.248 58.000 -0.123 0.000 1.218 24 F CB -0.285 38.644 39.000 -0.119 0.000 0.984 24 F HN -0.137 nan 8.300 nan 0.000 0.472 25 R N 0.587 120.840 120.500 -0.413 0.000 2.119 25 R HA -0.259 4.080 4.340 -0.001 0.000 0.246 25 R C 2.122 178.279 176.300 -0.239 0.000 1.146 25 R CA 2.536 58.374 56.100 -0.436 0.000 0.962 25 R CB -0.665 29.237 30.300 -0.663 0.000 0.863 25 R HN 0.535 nan 8.270 nan 0.000 0.442 26 Q N -0.388 119.290 119.800 -0.204 0.000 2.079 26 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 26 Q C 1.942 177.858 176.000 -0.140 0.000 0.974 26 Q CA 1.403 57.130 55.803 -0.126 0.000 0.840 26 Q CB -0.138 28.544 28.738 -0.093 0.000 0.898 26 Q HN 0.423 nan 8.270 nan 0.000 0.430 27 N N 0.588 119.183 118.700 -0.175 0.000 2.120 27 N HA -0.152 4.587 4.740 -0.001 0.000 0.188 27 N C 1.534 176.915 175.510 -0.216 0.000 1.024 27 N CA 0.968 53.920 53.050 -0.164 0.000 0.852 27 N CB -0.424 37.986 38.487 -0.129 0.000 1.003 27 N HN 0.169 nan 8.380 nan 0.000 0.424 28 F N 2.625 122.283 119.950 -0.486 0.000 2.069 28 F HA -0.134 4.392 4.527 -0.001 0.000 0.298 28 F C 1.885 177.544 175.800 -0.235 0.000 1.113 28 F CA 1.381 59.116 58.000 -0.442 0.000 1.214 28 F CB -0.352 38.231 39.000 -0.694 0.000 0.978 28 F HN -0.046 nan 8.300 nan 0.000 0.474 29 N N 0.463 119.068 118.700 -0.160 0.000 2.223 29 N HA -0.126 4.613 4.740 -0.001 0.000 0.185 29 N C 1.918 177.306 175.510 -0.205 0.000 1.016 29 N CA 1.177 54.130 53.050 -0.162 0.000 0.863 29 N CB -0.364 38.108 38.487 -0.026 0.000 0.983 29 N HN 0.406 nan 8.380 nan 0.000 0.429 30 R N -0.045 120.346 120.500 -0.182 0.000 2.062 30 R HA 0.070 4.409 4.340 -0.001 0.000 0.229 30 R C 2.337 178.531 176.300 -0.177 0.000 1.128 30 R CA 1.094 57.106 56.100 -0.146 0.000 0.960 30 R CB -0.511 29.724 30.300 -0.109 0.000 0.855 30 R HN 0.226 nan 8.270 nan 0.000 0.432 31 C N 1.084 120.249 119.300 -0.225 0.000 2.398 31 C HA -0.136 4.323 4.460 -0.001 0.000 0.276 31 C C 2.652 177.487 174.990 -0.258 0.000 1.222 31 C CA 0.547 59.434 59.018 -0.218 0.000 1.746 31 C CB -1.021 26.575 27.740 -0.240 0.000 2.039 31 C HN 0.470 nan 8.230 nan 0.000 0.470 32 L N 0.762 121.737 121.223 -0.414 0.000 1.956 32 L HA -0.230 4.109 4.340 -0.001 0.000 0.216 32 L C 2.843 179.584 176.870 -0.214 0.000 1.073 32 L CA 2.374 56.986 54.840 -0.380 0.000 0.762 32 L CB -0.949 40.793 42.059 -0.528 0.000 0.889 32 L HN 0.505 nan 8.230 nan 0.000 0.433 33 E N -0.109 119.982 120.200 -0.182 0.000 2.187 33 E HA -0.327 4.022 4.350 -0.001 0.000 0.199 33 E C 2.244 178.787 176.600 -0.095 0.000 1.004 33 E CA 1.532 57.863 56.400 -0.114 0.000 0.813 33 E CB -0.073 29.570 29.700 -0.094 0.000 0.736 33 E HN 0.363 nan 8.360 nan 0.000 0.468 34 R N 0.154 120.591 120.500 -0.105 0.000 2.093 34 R HA -0.136 4.203 4.340 -0.001 0.000 0.224 34 R C 2.189 178.450 176.300 -0.064 0.000 1.101 34 R CA 1.496 57.550 56.100 -0.076 0.000 0.979 34 R CB -0.031 30.223 30.300 -0.076 0.000 0.877 34 R HN 0.054 nan 8.270 nan 0.000 0.441 35 E N 0.709 120.860 120.200 -0.081 0.000 2.152 35 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 35 E C 0.918 177.490 176.600 -0.047 0.000 0.983 35 E CA 1.350 57.717 56.400 -0.056 0.000 0.818 35 E CB 0.230 29.881 29.700 -0.081 0.000 0.758 35 E HN 0.404 nan 8.360 nan 0.000 0.467 36 Q N -0.483 119.276 119.800 -0.069 0.000 2.222 36 Q HA 0.153 4.492 4.340 -0.001 0.000 0.206 36 Q C 1.181 177.156 176.000 -0.042 0.000 0.877 36 Q CA 0.345 56.111 55.803 -0.061 0.000 0.958 36 Q CB 0.767 29.457 28.738 -0.080 0.000 1.075 36 Q HN 0.199 nan 8.270 nan 0.000 0.483 37 S N 0.306 115.984 115.700 -0.036 0.000 2.436 37 S HA -0.087 4.382 4.470 -0.001 0.000 0.228 37 S C 0.927 175.514 174.600 -0.022 0.000 1.014 37 S CA 0.656 58.838 58.200 -0.029 0.000 0.950 37 S CB -0.531 62.650 63.200 -0.031 0.000 0.784 37 S HN 0.585 nan 8.310 nan 0.000 0.504 38 T N 0.089 114.631 114.554 -0.019 0.000 3.032 38 T HA -0.169 4.180 4.350 -0.001 0.000 0.453 38 T C 0.110 174.789 174.700 -0.035 0.000 0.774 38 T CA 0.931 63.020 62.100 -0.018 0.000 2.352 38 T CB -2.181 66.690 68.868 0.004 0.000 1.663 38 T HN 0.483 nan 8.240 nan 0.000 0.599 39 L N 0.170 121.358 121.223 -0.058 0.000 1.457 39 L HA 0.243 4.582 4.340 -0.001 0.000 0.147 39 L C 0.655 177.486 176.870 -0.067 0.000 1.318 39 L CA -0.247 54.563 54.840 -0.050 0.000 1.241 39 L CB -0.169 41.879 42.059 -0.019 0.000 2.558 39 L HN 0.482 nan 8.230 nan 0.000 0.487 40 L N 1.530 122.716 121.223 -0.062 0.000 3.064 40 L HA 0.272 4.611 4.340 -0.001 0.000 0.233 40 L C 1.257 178.057 176.870 -0.118 0.000 1.333 40 L CA 0.486 55.297 54.840 -0.049 0.000 1.140 40 L CB -0.243 41.810 42.059 -0.009 0.000 1.519 40 L HN 0.224 nan 8.230 nan 0.000 0.493 41 I N 0.262 120.662 120.570 -0.283 0.000 2.300 41 I HA -0.320 3.850 4.170 -0.001 0.000 0.252 41 I C 1.222 177.151 176.117 -0.313 0.000 1.119 41 I CA 1.814 62.892 61.300 -0.370 0.000 1.384 41 I CB -0.356 37.269 38.000 -0.624 0.000 1.062 41 I HN 0.501 nan 8.210 nan 0.000 0.426 42 Y N 0.447 120.742 120.300 -0.008 0.000 2.578 42 Y HA 0.010 4.560 4.550 -0.001 0.000 0.297 42 Y C 1.946 177.842 175.900 -0.007 0.000 1.176 42 Y CA 0.187 58.295 58.100 0.013 0.000 1.315 42 Y CB 0.008 38.437 38.460 -0.053 0.000 1.031 42 Y HN 0.218 nan 8.280 nan 0.000 0.524 43 E N -1.024 119.218 120.200 0.070 0.000 2.641 43 E HA 0.012 4.361 4.350 -0.001 0.000 0.224 43 E C -0.468 176.131 176.600 -0.002 0.000 0.951 43 E CA 0.042 56.459 56.400 0.028 0.000 1.102 43 E CB 0.449 30.164 29.700 0.024 0.000 1.091 43 E HN 0.270 nan 8.360 nan 0.000 0.507 44 D N 2.721 123.121 120.400 0.000 0.000 2.382 44 D HA -0.019 4.620 4.640 -0.001 0.000 0.259 44 D C -0.384 175.925 176.300 0.014 0.000 1.224 44 D CA 0.233 54.237 54.000 0.005 0.000 0.894 44 D CB 0.636 41.444 40.800 0.014 0.000 1.127 44 D HN -0.114 nan 8.370 nan 0.000 0.487 45 D N 3.432 123.832 120.400 -0.001 0.000 2.389 45 D HA 0.035 4.674 4.640 -0.001 0.000 0.263 45 D C -0.383 175.946 176.300 0.048 0.000 1.255 45 D CA 0.548 54.550 54.000 0.004 0.000 0.914 45 D CB 0.339 41.136 40.800 -0.005 0.000 1.116 45 D HN 0.301 nan 8.370 nan 0.000 0.502 46 D N 1.855 122.332 120.400 0.129 0.000 2.838 46 D HA 0.135 4.774 4.640 -0.001 0.000 0.334 46 D C -0.580 175.965 176.300 0.409 0.000 1.315 46 D CA -0.390 53.742 54.000 0.219 0.000 0.917 46 D CB 0.367 41.315 40.800 0.246 0.000 1.435 46 D HN 0.290 nan 8.370 nan 0.000 0.517 47 Y N -0.138 120.166 120.300 0.007 0.000 3.892 47 Y HA -0.164 4.385 4.550 -0.002 0.000 0.231 47 Y C 0.661 176.573 175.900 0.021 0.000 1.266 47 Y CA 0.589 58.693 58.100 0.006 0.000 1.856 47 Y CB -1.713 36.743 38.460 -0.006 0.000 1.578 47 Y HN 0.316 nan 8.280 nan 0.000 0.669 48 D N -0.224 120.261 120.400 0.141 0.000 2.525 48 D HA -0.001 4.638 4.640 -0.001 0.000 0.248 48 D C 0.862 177.207 176.300 0.076 0.000 1.000 48 D CA 1.009 55.066 54.000 0.096 0.000 0.923 48 D CB -0.055 40.787 40.800 0.070 0.000 1.101 48 D HN 0.551 nan 8.370 nan 0.000 0.493 49 D N 1.709 122.157 120.400 0.081 0.000 2.335 49 D HA -0.047 4.592 4.640 -0.001 0.000 0.236 49 D C 0.410 176.767 176.300 0.095 0.000 1.297 49 D CA -0.017 54.038 54.000 0.092 0.000 0.906 49 D CB 0.477 41.407 40.800 0.216 0.000 1.164 49 D HN 0.036 nan 8.370 nan 0.000 0.469 50 Q N -0.639 119.229 119.800 0.113 0.000 2.352 50 Q HA 0.179 4.518 4.340 -0.001 0.000 0.260 50 Q C 1.119 177.181 176.000 0.102 0.000 0.976 50 Q CA -0.351 55.518 55.803 0.111 0.000 0.881 50 Q CB 0.963 29.780 28.738 0.132 0.000 1.235 50 Q HN 0.481 nan 8.270 nan 0.000 0.419 51 S N 2.008 117.745 115.700 0.063 0.000 2.402 51 S HA -0.275 4.194 4.470 -0.001 0.000 0.233 51 S C 1.452 176.055 174.600 0.004 0.000 1.030 51 S CA 1.218 59.422 58.200 0.006 0.000 1.003 51 S CB -0.673 62.542 63.200 0.026 0.000 0.813 51 S HN 0.702 nan 8.310 nan 0.000 0.477 52 F N 2.058 122.012 119.950 0.007 0.000 2.171 52 F HA 0.034 4.560 4.527 -0.001 0.000 0.300 52 F C 1.788 177.595 175.800 0.011 0.000 1.090 52 F CA 1.095 59.099 58.000 0.006 0.000 1.293 52 F CB -0.655 38.362 39.000 0.029 0.000 1.013 52 F HN 0.306 nan 8.300 nan 0.000 0.486 53 F N 0.014 119.707 119.950 -0.427 0.000 2.187 53 F HA -0.039 4.487 4.527 -0.001 0.000 0.295 53 F C 2.114 177.653 175.800 -0.435 0.000 1.091 53 F CA 1.082 58.771 58.000 -0.518 0.000 1.308 53 F CB -0.570 38.300 39.000 -0.216 0.000 1.030 53 F HN 0.011 nan 8.300 nan 0.000 0.487 54 L N 1.713 122.568 121.223 -0.614 0.000 1.970 54 L HA -0.252 4.088 4.340 -0.001 0.000 0.212 54 L C 2.368 178.834 176.870 -0.672 0.000 1.071 54 L CA 2.371 56.764 54.840 -0.745 0.000 0.751 54 L CB -1.325 40.433 42.059 -0.503 0.000 0.889 54 L HN 0.341 nan 8.230 nan 0.000 0.432 55 K N -0.473 119.649 120.400 -0.464 0.000 2.127 55 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 55 K C -0.507 175.860 176.600 -0.387 0.000 1.047 55 K CA 2.011 58.097 56.287 -0.336 0.000 0.927 55 K CB -0.626 31.752 32.500 -0.204 0.000 0.716 55 K HN 0.312 nan 8.250 nan 0.000 0.450 56 P HA -0.051 nan 4.420 nan 0.000 0.219 56 P C 1.294 178.280 177.300 -0.523 0.000 1.154 56 P CA 0.776 63.585 63.100 -0.486 0.000 0.826 56 P CB 0.113 31.464 31.700 -0.583 0.000 0.795 57 M N -0.930 118.240 119.600 -0.717 0.000 2.149 57 M HA -0.114 4.365 4.480 -0.001 0.000 0.261 57 M C 1.932 177.876 176.300 -0.594 0.000 1.064 57 M CA 1.374 56.255 55.300 -0.699 0.000 1.102 57 M CB -1.527 30.460 32.600 -1.022 0.000 1.369 57 M HN -0.024 nan 8.290 nan 0.000 0.408 58 L N -0.461 120.409 121.223 -0.588 0.000 1.943 58 L HA -0.236 4.103 4.340 -0.001 0.000 0.215 58 L C 2.301 178.783 176.870 -0.647 0.000 1.074 58 L CA 1.969 56.453 54.840 -0.593 0.000 0.759 58 L CB -1.210 40.631 42.059 -0.364 0.000 0.888 58 L HN 0.269 nan 8.230 nan 0.000 0.433 59 S N -0.440 115.004 115.700 -0.427 0.000 2.383 59 S HA -0.198 4.272 4.470 -0.001 0.000 0.229 59 S C 1.569 175.819 174.600 -0.584 0.000 1.030 59 S CA 1.167 59.130 58.200 -0.395 0.000 1.002 59 S CB -0.281 62.682 63.200 -0.394 0.000 0.829 59 S HN 0.451 nan 8.310 nan 0.000 0.467 60 D N 1.596 121.711 120.400 -0.476 0.000 2.120 60 D HA -0.121 4.519 4.640 -0.001 0.000 0.191 60 D C 2.186 178.386 176.300 -0.167 0.000 0.994 60 D CA 1.553 55.354 54.000 -0.332 0.000 0.838 60 D CB -0.318 40.319 40.800 -0.272 0.000 0.976 60 D HN 0.374 nan 8.370 nan 0.000 0.447 61 A N -0.098 122.595 122.820 -0.212 0.000 2.076 61 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 61 A C 2.217 179.915 177.584 0.190 0.000 1.160 61 A CA 0.915 52.898 52.037 -0.091 0.000 0.653 61 A CB -0.971 17.815 19.000 -0.356 0.000 0.801 61 A HN 0.295 nan 8.150 nan 0.000 0.455 62 F N -1.554 118.481 119.950 0.142 0.000 2.128 62 F HA -0.087 4.439 4.527 -0.001 0.000 0.295 62 F C 2.197 178.248 175.800 0.419 0.000 1.100 62 F CA 0.713 58.856 58.000 0.238 0.000 1.260 62 F CB -0.275 38.832 39.000 0.178 0.000 1.009 62 F HN 0.256 nan 8.300 nan 0.000 0.476 63 F N 0.239 120.372 119.950 0.305 0.000 2.126 63 F HA -0.271 4.255 4.527 -0.001 0.000 0.299 63 F C 2.331 178.220 175.800 0.149 0.000 1.096 63 F CA 0.755 58.859 58.000 0.173 0.000 1.255 63 F CB -0.358 38.705 39.000 0.105 0.000 0.997 63 F HN -0.051 nan 8.300 nan 0.000 0.479 64 I N -0.978 119.801 120.570 0.348 0.000 2.353 64 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 64 I C 2.624 178.874 176.117 0.222 0.000 1.119 64 I CA 0.889 62.320 61.300 0.218 0.000 1.417 64 I CB -0.299 37.786 38.000 0.141 0.000 1.078 64 I HN 0.061 nan 8.210 nan 0.000 0.421 65 S N -0.225 115.654 115.700 0.297 0.000 2.356 65 S HA -0.209 4.261 4.470 -0.001 0.000 0.223 65 S C 2.268 177.083 174.600 0.359 0.000 1.032 65 S CA 2.071 60.439 58.200 0.279 0.000 1.005 65 S CB -0.197 63.122 63.200 0.198 0.000 0.867 65 S HN 0.376 nan 8.310 nan 0.000 0.449 66 S N 0.482 116.447 115.700 0.442 0.000 2.382 66 S HA -0.076 4.393 4.470 -0.001 0.000 0.228 66 S C 1.975 176.635 174.600 0.100 0.000 1.027 66 S CA 1.171 59.499 58.200 0.213 0.000 0.991 66 S CB -0.517 62.701 63.200 0.030 0.000 0.823 66 S HN 0.555 nan 8.310 nan 0.000 0.469 67 E N 0.642 120.907 120.200 0.108 0.000 2.072 67 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 67 E C 2.160 178.798 176.600 0.063 0.000 0.985 67 E CA 1.573 58.009 56.400 0.059 0.000 0.801 67 E CB -0.145 29.592 29.700 0.062 0.000 0.750 67 E HN 0.562 nan 8.360 nan 0.000 0.452 68 V N -0.487 119.480 119.914 0.089 0.000 2.871 68 V HA -0.096 4.023 4.120 -0.001 0.000 0.256 68 V C 2.353 178.489 176.094 0.070 0.000 1.082 68 V CA 1.353 63.697 62.300 0.073 0.000 1.105 68 V CB -0.534 31.335 31.823 0.075 0.000 0.713 68 V HN 0.172 nan 8.190 nan 0.000 0.473 69 V N -0.276 119.692 119.914 0.091 0.000 3.174 69 V HA 0.176 4.295 4.120 -0.001 0.000 0.254 69 V C 1.713 177.836 176.094 0.049 0.000 1.120 69 V CA 0.805 63.155 62.300 0.083 0.000 1.114 69 V CB -1.026 30.876 31.823 0.131 0.000 0.756 69 V HN 0.733 nan 8.190 nan 0.000 0.467 70 K N 3.119 123.537 120.400 0.030 0.000 2.686 70 K HA 0.115 4.434 4.320 -0.001 0.000 0.244 70 K C 0.603 177.206 176.600 0.005 0.000 1.262 70 K CA 0.146 56.433 56.287 0.001 0.000 1.199 70 K CB -0.493 31.994 32.500 -0.023 0.000 1.428 70 K HN 0.742 nan 8.250 nan 0.000 0.247 71 Q N 2.576 122.383 119.800 0.013 0.000 2.639 71 Q HA 0.100 4.439 4.340 -0.001 0.000 0.301 71 Q C -0.220 175.783 176.000 0.005 0.000 1.029 71 Q CA -0.417 55.392 55.803 0.011 0.000 0.936 71 Q CB -0.589 28.158 28.738 0.016 0.000 1.354 71 Q HN 0.701 nan 8.270 nan 0.000 0.417 72 L N -2.719 118.503 121.223 -0.002 0.000 2.375 72 L HA 0.549 4.889 4.340 -0.001 0.000 0.268 72 L C -0.377 176.490 176.870 -0.005 0.000 1.058 72 L CA -0.537 54.300 54.840 -0.005 0.000 0.803 72 L CB 1.476 43.528 42.059 -0.012 0.000 1.212 72 L HN -0.068 nan 8.230 nan 0.000 0.451 73 D N 1.211 121.608 120.400 -0.005 0.000 2.212 73 D HA 0.357 4.996 4.640 -0.001 0.000 0.311 73 D C -0.009 176.287 176.300 -0.007 0.000 1.091 73 D CA 0.303 54.300 54.000 -0.005 0.000 0.910 73 D CB 1.851 42.650 40.800 -0.001 0.000 1.707 73 D HN 0.556 nan 8.370 nan 0.000 0.522 83 K N 0.282 120.683 120.400 0.001 0.000 3.590 83 K HA 0.687 5.006 4.320 -0.001 0.000 0.170 83 K C 0.256 176.856 176.600 0.001 0.000 1.138 83 K CA 0.214 56.501 56.287 0.000 0.000 1.560 83 K CB -0.454 32.045 32.500 -0.001 0.000 2.149 83 K HN 0.038 nan 8.250 nan 0.000 0.487 84 G N 3.315 112.116 108.800 0.002 0.000 3.084 84 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.543 84 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.543 84 G C -1.119 173.782 174.900 0.002 0.000 1.239 84 G CA -0.276 44.826 45.100 0.003 0.000 1.190 84 G HN 0.679 nan 8.290 nan 0.000 0.549 85 D N 1.031 121.433 120.400 0.004 0.000 2.369 85 D HA 0.179 4.818 4.640 -0.001 0.000 0.241 85 D C 1.472 177.774 176.300 0.003 0.000 1.271 85 D CA 0.068 54.070 54.000 0.003 0.000 0.942 85 D CB 1.740 42.543 40.800 0.004 0.000 1.129 85 D HN 0.702 nan 8.370 nan 0.000 0.476 86 V N 0.425 120.339 119.914 0.001 0.000 2.407 86 V HA -0.168 3.952 4.120 -0.001 0.000 0.245 86 V C 2.485 178.585 176.094 0.009 0.000 1.041 86 V CA 1.806 64.106 62.300 0.001 0.000 1.040 86 V CB -0.604 31.218 31.823 -0.000 0.000 0.671 86 V HN 0.548 nan 8.190 nan 0.000 0.455 87 K N 1.119 121.527 120.400 0.013 0.000 2.025 87 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 87 K C 2.444 179.062 176.600 0.029 0.000 1.049 87 K CA 1.882 58.181 56.287 0.020 0.000 0.933 87 K CB -0.474 32.034 32.500 0.014 0.000 0.714 87 K HN 0.724 nan 8.250 nan 0.000 0.438 88 S N -0.405 115.310 115.700 0.026 0.000 2.383 88 S HA -0.204 4.265 4.470 -0.001 0.000 0.229 88 S C 2.289 176.916 174.600 0.045 0.000 1.030 88 S CA 1.389 59.609 58.200 0.034 0.000 1.002 88 S CB -1.009 62.206 63.200 0.026 0.000 0.829 88 S HN 0.389 nan 8.310 nan 0.000 0.467 89 C N 0.961 120.282 119.300 0.034 0.000 2.446 89 C HA 0.051 4.510 4.460 -0.001 0.000 0.277 89 C C 3.051 178.076 174.990 0.059 0.000 1.275 89 C CA 0.253 59.294 59.018 0.038 0.000 1.727 89 C CB -1.739 26.007 27.740 0.010 0.000 2.010 89 C HN 0.727 nan 8.230 nan 0.000 0.486 90 C N -0.227 119.099 119.300 0.043 0.000 2.446 90 C HA -0.063 4.396 4.460 -0.001 0.000 0.279 90 C C 2.763 177.836 174.990 0.139 0.000 1.366 90 C CA 0.998 60.050 59.018 0.057 0.000 1.763 90 C CB -1.304 26.449 27.740 0.023 0.000 1.929 90 C HN 0.647 nan 8.230 nan 0.000 0.509 91 Q N 1.494 121.363 119.800 0.114 0.000 2.079 91 Q HA -0.113 4.227 4.340 -0.001 0.000 0.200 91 Q C 2.253 178.365 176.000 0.187 0.000 0.974 91 Q CA 2.133 58.023 55.803 0.144 0.000 0.840 91 Q CB -0.312 28.481 28.738 0.092 0.000 0.898 91 Q HN 0.584 nan 8.270 nan 0.000 0.430 92 S N -0.217 115.567 115.700 0.141 0.000 2.382 92 S HA -0.096 4.373 4.470 -0.001 0.000 0.228 92 S C 1.478 176.154 174.600 0.127 0.000 1.027 92 S CA 1.003 59.273 58.200 0.117 0.000 0.991 92 S CB -0.481 62.776 63.200 0.094 0.000 0.823 92 S HN 0.502 nan 8.310 nan 0.000 0.469 93 F N 1.115 121.071 119.950 0.011 0.000 2.146 93 F HA -0.108 4.418 4.527 -0.002 0.000 0.298 93 F C 2.108 177.884 175.800 -0.041 0.000 1.096 93 F CA 1.183 59.160 58.000 -0.039 0.000 1.275 93 F CB -0.436 38.518 39.000 -0.077 0.000 1.008 93 F HN 0.256 nan 8.300 nan 0.000 0.480 94 Y N 1.259 121.601 120.300 0.070 0.000 2.184 94 Y HA -0.118 4.431 4.550 -0.001 0.000 0.290 94 Y C 2.212 178.094 175.900 -0.030 0.000 1.129 94 Y CA 2.013 60.116 58.100 0.004 0.000 1.144 94 Y CB -0.715 37.791 38.460 0.077 0.000 0.995 94 Y HN 0.144 nan 8.280 nan 0.000 0.513 95 E N 0.074 120.266 120.200 -0.014 0.000 2.331 95 E HA -0.182 4.167 4.350 -0.001 0.000 0.199 95 E C 2.013 178.499 176.600 -0.191 0.000 1.008 95 E CA 0.753 57.082 56.400 -0.117 0.000 0.843 95 E CB -0.193 29.536 29.700 0.048 0.000 0.761 95 E HN 0.608 nan 8.360 nan 0.000 0.507 96 A N 0.464 123.152 122.820 -0.219 0.000 2.095 96 A HA 0.081 4.400 4.320 -0.001 0.000 0.212 96 A C 1.873 179.263 177.584 -0.323 0.000 1.162 96 A CA 0.234 52.140 52.037 -0.219 0.000 0.753 96 A CB 0.126 18.999 19.000 -0.211 0.000 0.840 96 A HN 0.111 nan 8.150 nan 0.000 0.468 97 L N -1.317 119.634 121.223 -0.453 0.000 2.640 97 L HA 0.061 4.400 4.340 -0.001 0.000 0.230 97 L C 2.133 178.896 176.870 -0.178 0.000 1.123 97 L CA 0.283 54.877 54.840 -0.411 0.000 0.900 97 L CB -0.296 41.421 42.059 -0.571 0.000 1.146 97 L HN 0.239 nan 8.230 nan 0.000 0.484 98 T N 0.995 115.366 114.554 -0.305 0.000 2.620 98 T HA -0.245 4.104 4.350 -0.001 0.000 0.267 98 T C 1.847 176.604 174.700 0.096 0.000 1.044 98 T CA 1.768 63.757 62.100 -0.185 0.000 1.161 98 T CB -0.068 68.649 68.868 -0.252 0.000 0.862 98 T HN 0.150 nan 8.240 nan 0.000 0.438 99 L N 0.046 121.307 121.223 0.063 0.000 2.093 99 L HA 0.057 4.396 4.340 -0.001 0.000 0.208 99 L C 2.070 179.011 176.870 0.119 0.000 1.085 99 L CA 1.672 56.566 54.840 0.090 0.000 0.755 99 L CB -1.309 40.778 42.059 0.047 0.000 0.904 99 L HN 0.345 nan 8.230 nan 0.000 0.435 100 F N 0.611 120.561 119.950 0.001 0.000 2.102 100 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 100 F C 2.393 178.227 175.800 0.056 0.000 1.105 100 F CA 1.682 59.703 58.000 0.036 0.000 1.239 100 F CB -0.092 38.935 39.000 0.046 0.000 0.991 100 F HN 0.011 nan 8.300 nan 0.000 0.474 101 I N -0.835 119.902 120.570 0.279 0.000 2.361 101 I HA -0.293 3.877 4.170 -0.001 0.000 0.251 101 I C 2.357 178.504 176.117 0.049 0.000 1.133 101 I CA 1.245 62.666 61.300 0.202 0.000 1.413 101 I CB -0.612 37.477 38.000 0.149 0.000 1.073 101 I HN 0.065 nan 8.210 nan 0.000 0.424 102 S N 0.716 116.490 115.700 0.124 0.000 2.368 102 S HA -0.096 4.373 4.470 -0.001 0.000 0.224 102 S C 2.310 176.870 174.600 -0.066 0.000 1.029 102 S CA 1.182 59.452 58.200 0.117 0.000 0.988 102 S CB -0.295 63.055 63.200 0.251 0.000 0.838 102 S HN 0.526 nan 8.310 nan 0.000 0.462 103 A N 1.847 124.607 122.820 -0.100 0.000 1.883 103 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 103 A C 2.108 179.549 177.584 -0.238 0.000 1.186 103 A CA 1.319 53.252 52.037 -0.173 0.000 0.624 103 A CB -0.938 17.923 19.000 -0.231 0.000 0.822 103 A HN 0.442 nan 8.150 nan 0.000 0.444 104 L N -0.829 120.219 121.223 -0.292 0.000 1.997 104 L HA -0.312 4.027 4.340 -0.001 0.000 0.216 104 L C 3.145 179.726 176.870 -0.481 0.000 1.074 104 L CA 1.487 56.135 54.840 -0.321 0.000 0.763 104 L CB -0.664 41.285 42.059 -0.183 0.000 0.890 104 L HN 0.482 nan 8.230 nan 0.000 0.434 105 A N 0.124 122.542 122.820 -0.670 0.000 1.877 105 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 105 A C 2.142 179.519 177.584 -0.346 0.000 1.186 105 A CA 1.583 53.190 52.037 -0.717 0.000 0.620 105 A CB -0.557 18.112 19.000 -0.552 0.000 0.822 105 A HN 0.317 nan 8.150 nan 0.000 0.443 106 I N 0.382 120.814 120.570 -0.231 0.000 2.163 106 I HA -0.207 3.962 4.170 -0.001 0.000 0.243 106 I C 2.489 178.522 176.117 -0.140 0.000 1.085 106 I CA 2.173 63.386 61.300 -0.145 0.000 1.347 106 I CB -2.135 35.802 38.000 -0.105 0.000 1.044 106 I HN 0.274 nan 8.210 nan 0.000 0.408 107 T N 1.902 116.359 114.554 -0.161 0.000 2.788 107 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 107 T C 1.492 176.121 174.700 -0.119 0.000 1.044 107 T CA 1.426 63.450 62.100 -0.127 0.000 1.139 107 T CB -0.280 68.510 68.868 -0.129 0.000 0.867 107 T HN 0.525 nan 8.240 nan 0.000 0.454 108 K N 1.128 121.429 120.400 -0.165 0.000 2.437 108 K HA 0.460 4.779 4.320 -0.001 0.000 0.198 108 K C 1.170 177.710 176.600 -0.100 0.000 1.024 108 K CA 0.212 56.426 56.287 -0.120 0.000 1.148 108 K CB -0.042 32.384 32.500 -0.124 0.000 0.860 108 K HN 0.193 nan 8.250 nan 0.000 0.515 109 G N 0.904 109.641 108.800 -0.104 0.000 2.273 109 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.280 109 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.280 109 G C -0.109 174.747 174.900 -0.073 0.000 1.047 109 G CA 0.241 45.296 45.100 -0.075 0.000 0.869 109 G HN 0.217 nan 8.290 nan 0.000 0.502 110 V N -0.032 119.813 119.914 -0.114 0.000 2.732 110 V HA 0.371 4.490 4.120 -0.001 0.000 0.310 110 V C 0.561 176.608 176.094 -0.078 0.000 1.053 110 V CA -1.008 61.242 62.300 -0.083 0.000 0.957 110 V CB 1.837 33.602 31.823 -0.098 0.000 1.018 110 V HN 0.320 nan 8.190 nan 0.000 0.452 111 D N 2.288 122.670 120.400 -0.030 0.000 2.363 111 D HA 0.115 4.754 4.640 -0.001 0.000 0.263 111 D C 0.058 176.325 176.300 -0.054 0.000 1.258 111 D CA 0.219 54.196 54.000 -0.038 0.000 0.907 111 D CB 1.147 41.938 40.800 -0.016 0.000 1.107 111 D HN 0.223 nan 8.370 nan 0.000 0.495 112 V N 2.943 122.794 119.914 -0.105 0.000 3.178 112 V HA 0.265 4.384 4.120 -0.001 0.000 0.306 112 V C 1.827 177.735 176.094 -0.309 0.000 1.107 112 V CA 1.016 63.231 62.300 -0.142 0.000 1.195 112 V CB 0.970 32.700 31.823 -0.154 0.000 0.993 112 V HN 0.963 nan 8.190 nan 0.000 0.493 113 G N 2.471 110.981 108.800 -0.483 0.000 3.757 113 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.215 113 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.215 113 G C 1.291 176.179 174.900 -0.020 0.000 1.411 113 G CA 0.760 45.529 45.100 -0.553 0.000 0.896 113 G HN 0.692 nan 8.290 nan 0.000 0.581 114 R N -0.316 120.188 120.500 0.007 0.000 2.090 114 R HA 0.037 4.376 4.340 -0.001 0.000 0.228 114 R C 2.294 178.659 176.300 0.107 0.000 1.110 114 R CA 1.864 58.002 56.100 0.063 0.000 0.973 114 R CB -0.408 29.921 30.300 0.049 0.000 0.869 114 R HN 0.559 nan 8.270 nan 0.000 0.440 115 Y N 1.118 121.404 120.300 -0.023 0.000 2.070 115 Y HA -0.324 4.225 4.550 -0.001 0.000 0.280 115 Y C 2.383 178.288 175.900 0.007 0.000 1.148 115 Y CA 2.108 60.187 58.100 -0.035 0.000 1.125 115 Y CB -0.579 37.817 38.460 -0.106 0.000 0.975 115 Y HN 0.198 nan 8.280 nan 0.000 0.492 116 H N -0.049 119.116 119.070 0.158 0.000 2.353 116 H HA -0.204 4.351 4.556 -0.002 0.000 0.298 116 H C 2.151 177.522 175.328 0.073 0.000 1.103 116 H CA 2.204 58.357 56.048 0.176 0.000 1.293 116 H CB -0.243 29.720 29.762 0.335 0.000 1.372 116 H HN 0.564 nan 8.280 nan 0.000 0.501 117 Q N 0.362 120.276 119.800 0.191 0.000 2.079 117 Q HA -0.146 4.193 4.340 -0.001 0.000 0.200 117 Q C 2.434 178.445 176.000 0.018 0.000 0.974 117 Q CA 1.105 56.965 55.803 0.095 0.000 0.840 117 Q CB 0.005 28.800 28.738 0.094 0.000 0.898 117 Q HN 0.583 nan 8.270 nan 0.000 0.430 118 Q N 0.262 120.055 119.800 -0.012 0.000 2.050 118 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 118 Q C 2.162 178.120 176.000 -0.071 0.000 0.980 118 Q CA 0.894 56.662 55.803 -0.058 0.000 0.840 118 Q CB -0.281 28.410 28.738 -0.078 0.000 0.898 118 Q HN 0.291 nan 8.270 nan 0.000 0.424 119 L N 0.957 122.135 121.223 -0.076 0.000 1.991 119 L HA -0.185 4.154 4.340 -0.001 0.000 0.221 119 L C 2.113 179.042 176.870 0.099 0.000 1.079 119 L CA 2.629 57.490 54.840 0.036 0.000 0.778 119 L CB -1.640 40.418 42.059 -0.002 0.000 0.893 119 L HN 0.355 nan 8.230 nan 0.000 0.437 120 G N -0.940 107.849 108.800 -0.017 0.000 2.471 120 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.219 120 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.219 120 G C 1.765 176.639 174.900 -0.044 0.000 1.125 120 G CA 0.444 45.509 45.100 -0.058 0.000 0.775 120 G HN 0.307 nan 8.290 nan 0.000 0.548 121 K N 0.572 120.935 120.400 -0.061 0.000 2.021 121 K HA 0.038 4.357 4.320 -0.001 0.000 0.205 121 K C 2.462 178.970 176.600 -0.154 0.000 1.047 121 K CA 0.590 56.826 56.287 -0.084 0.000 0.943 121 K CB -0.273 32.182 32.500 -0.075 0.000 0.725 121 K HN 0.248 nan 8.250 nan 0.000 0.439 122 R N -0.420 119.930 120.500 -0.251 0.000 2.097 122 R HA -0.113 4.226 4.340 -0.001 0.000 0.236 122 R C 0.197 176.109 176.300 -0.647 0.000 1.135 122 R CA 1.375 57.159 56.100 -0.527 0.000 0.934 122 R CB -0.146 29.669 30.300 -0.808 0.000 0.846 122 R HN -0.044 nan 8.270 nan 0.000 0.431 123 F N -0.756 119.150 119.950 -0.074 0.000 2.397 123 F HA 0.362 4.888 4.527 -0.002 0.000 0.331 123 F C 1.031 176.786 175.800 -0.074 0.000 1.090 123 F CA -0.871 57.086 58.000 -0.071 0.000 1.065 123 F CB 1.324 40.282 39.000 -0.070 0.000 1.184 123 F HN 0.032 nan 8.300 nan 0.000 0.499 124 G N 2.093 110.941 108.800 0.081 0.000 2.924 124 G HA2 0.412 4.371 3.960 -0.001 0.000 0.273 124 G HA3 0.412 4.371 3.960 -0.001 0.000 0.273 124 G C -0.725 174.185 174.900 0.015 0.000 0.734 124 G CA -0.071 45.042 45.100 0.021 0.000 2.065 124 G HN 0.389 nan 8.290 nan 0.000 0.580 125 V N 2.293 122.198 119.914 -0.016 0.000 2.715 125 V HA 0.385 4.504 4.120 -0.001 0.000 0.310 125 V C 0.113 176.122 176.094 -0.141 0.000 1.054 125 V CA -0.974 61.271 62.300 -0.091 0.000 0.928 125 V CB 2.370 34.080 31.823 -0.189 0.000 1.007 125 V HN 0.471 nan 8.190 nan 0.000 0.437 126 L N 4.675 125.824 121.223 -0.124 0.000 2.302 126 L HA 0.424 4.763 4.340 -0.001 0.000 0.285 126 L C 0.699 177.485 176.870 -0.140 0.000 1.090 126 L CA -0.102 54.687 54.840 -0.085 0.000 0.866 126 L CB 0.821 42.867 42.059 -0.021 0.000 1.244 126 L HN 0.976 nan 8.230 nan 0.000 0.435 127 T N 0.190 114.642 114.554 -0.170 0.000 2.882 127 T HA 0.138 4.488 4.350 -0.001 0.000 0.287 127 T C 1.271 176.012 174.700 0.069 0.000 1.014 127 T CA -0.831 61.193 62.100 -0.128 0.000 1.049 127 T CB 1.738 70.576 68.868 -0.051 0.000 1.001 127 T HN 0.228 nan 8.240 nan 0.000 0.525 128 V N 1.260 121.279 119.914 0.176 0.000 3.078 128 V HA 0.052 4.171 4.120 -0.001 0.000 0.265 128 V C 0.079 175.999 176.094 -0.291 0.000 1.122 128 V CA 1.241 63.503 62.300 -0.063 0.000 1.141 128 V CB -1.385 30.355 31.823 -0.139 0.000 0.735 128 V HN 0.790 nan 8.190 nan 0.000 0.498 129 Y N 0.000 120.282 120.300 -0.029 0.000 2.660 129 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 129 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 129 Y CB 0.000 38.485 38.460 0.042 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758