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 2r8x_1_K DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.888 176.870 0.030 0.000 1.165 8 L CA 0.000 54.853 54.840 0.021 0.000 0.813 8 L CB 0.000 42.072 42.059 0.021 0.000 0.961 9 A N 1.097 123.933 122.820 0.027 0.000 2.303 9 A HA 0.828 5.148 4.320 0.000 0.000 0.320 9 A C 0.311 177.917 177.584 0.036 0.000 1.192 9 A CA 0.254 52.311 52.037 0.034 0.000 0.821 9 A CB 0.554 19.569 19.000 0.024 0.000 1.188 9 A HN 1.757 nan 8.150 nan 0.000 0.492 10 T N -1.916 112.671 114.554 0.056 0.000 2.883 10 T HA 0.358 4.708 4.350 0.000 0.000 0.284 10 T C 1.128 175.849 174.700 0.035 0.000 1.041 10 T CA 0.058 62.199 62.100 0.067 0.000 1.007 10 T CB 0.684 69.634 68.868 0.136 0.000 1.220 10 T HN 1.400 nan 8.240 nan 0.000 0.552 11 C N -0.704 118.575 119.300 -0.035 0.000 2.522 11 C HA 0.273 4.733 4.460 0.000 0.000 0.271 11 C C 1.604 176.432 174.990 -0.270 0.000 1.425 11 C CA -0.294 58.615 59.018 -0.181 0.000 1.751 11 C CB -2.370 25.197 27.740 -0.287 0.000 1.775 11 C HN 0.789 nan 8.230 nan 0.000 0.557 12 Y N 1.896 122.222 120.300 0.043 0.000 2.462 12 Y HA 0.470 5.020 4.550 0.000 0.000 0.261 12 Y C 1.594 177.531 175.900 0.062 0.000 1.146 12 Y CA 0.823 58.958 58.100 0.058 0.000 1.283 12 Y CB 0.045 38.559 38.460 0.091 0.000 1.090 12 Y HN 0.624 nan 8.280 nan 0.000 0.526 13 G N -0.099 108.803 108.800 0.171 0.000 2.357 13 G HA2 -0.016 3.944 3.960 0.000 0.000 0.643 13 G HA3 -0.016 3.944 3.960 0.000 0.000 0.643 13 G C -3.222 171.753 174.900 0.126 0.000 1.358 13 G CA -1.598 43.577 45.100 0.125 0.000 0.986 13 G HN -0.229 nan 8.290 nan 0.000 0.620 14 P HA 0.440 nan 4.420 nan 0.000 0.268 14 P C 0.298 177.665 177.300 0.111 0.000 1.204 14 P CA -0.153 62.996 63.100 0.083 0.000 0.768 14 P CB 1.218 32.953 31.700 0.060 0.000 0.842 15 V N -0.061 119.910 119.914 0.095 0.000 2.960 15 V HA 0.747 4.867 4.120 0.000 0.000 0.315 15 V C 0.114 176.250 176.094 0.071 0.000 1.087 15 V CA -1.076 61.289 62.300 0.108 0.000 0.982 15 V CB 1.593 33.447 31.823 0.051 0.000 1.039 15 V HN 0.586 nan 8.190 nan 0.000 0.437 16 S N 1.798 117.546 115.700 0.079 0.000 2.603 16 S HA 0.585 5.055 4.470 0.000 0.000 0.268 16 S C 1.283 175.904 174.600 0.035 0.000 1.317 16 S CA 0.063 58.297 58.200 0.056 0.000 1.012 16 S CB 1.269 64.507 63.200 0.063 0.000 0.926 16 S HN 1.868 nan 8.310 nan 0.000 0.539 17 A N 0.940 123.777 122.820 0.028 0.000 1.930 17 A HA -0.054 4.266 4.320 0.000 0.000 0.217 17 A C 1.785 179.380 177.584 0.018 0.000 1.175 17 A CA 1.766 53.815 52.037 0.019 0.000 0.627 17 A CB -1.215 17.796 19.000 0.018 0.000 0.815 17 A HN 0.968 nan 8.150 nan 0.000 0.443 18 D N -0.566 119.849 120.400 0.026 0.000 2.144 18 D HA -0.106 4.534 4.640 0.000 0.000 0.200 18 D C 1.764 178.081 176.300 0.027 0.000 0.978 18 D CA 1.397 55.413 54.000 0.028 0.000 0.833 18 D CB -0.043 40.778 40.800 0.035 0.000 0.961 18 D HN 0.135 nan 8.370 nan 0.000 0.470 19 V N 0.229 120.161 119.914 0.031 0.000 2.358 19 V HA -0.206 3.914 4.120 0.000 0.000 0.246 19 V C 2.411 178.488 176.094 -0.028 0.000 1.047 19 V CA 1.669 63.978 62.300 0.015 0.000 1.035 19 V CB -0.442 31.401 31.823 0.034 0.000 0.658 19 V HN 0.270 nan 8.190 nan 0.000 0.452 20 M N 0.493 120.077 119.600 -0.026 0.000 2.159 20 M HA -0.062 4.418 4.480 0.000 0.000 0.263 20 M C 2.002 178.292 176.300 -0.016 0.000 1.063 20 M CA 2.125 57.406 55.300 -0.032 0.000 1.110 20 M CB -0.553 32.036 32.600 -0.018 0.000 1.374 20 M HN 0.267 nan 8.290 nan 0.000 0.411 21 A N -0.641 122.177 122.820 -0.003 0.000 1.968 21 A HA -0.134 4.186 4.320 0.000 0.000 0.217 21 A C 2.138 179.725 177.584 0.005 0.000 1.169 21 A CA 1.558 53.597 52.037 0.003 0.000 0.638 21 A CB -0.533 18.472 19.000 0.009 0.000 0.812 21 A HN 0.545 nan 8.150 nan 0.000 0.446 22 K N -0.329 120.075 120.400 0.007 0.000 2.103 22 K HA 0.033 4.353 4.320 0.000 0.000 0.204 22 K C 2.038 178.641 176.600 0.005 0.000 1.052 22 K CA 0.981 57.275 56.287 0.013 0.000 0.945 22 K CB -0.213 32.301 32.500 0.024 0.000 0.722 22 K HN 0.410 nan 8.250 nan 0.000 0.443 23 A N 1.151 123.964 122.820 -0.013 0.000 2.168 23 A HA -0.106 4.214 4.320 0.000 0.000 0.215 23 A C 1.891 179.467 177.584 -0.012 0.000 1.152 23 A CA 0.903 52.927 52.037 -0.023 0.000 0.716 23 A CB -0.135 18.829 19.000 -0.060 0.000 0.794 23 A HN 0.153 nan 8.150 nan 0.000 0.465 24 E N 0.893 121.089 120.200 -0.007 0.000 2.072 24 E HA -0.106 4.244 4.350 0.000 0.000 0.190 24 E C 1.122 177.723 176.600 0.002 0.000 0.982 24 E CA 1.132 57.530 56.400 -0.002 0.000 0.803 24 E CB -0.234 29.466 29.700 -0.000 0.000 0.755 24 E HN 0.791 nan 8.360 nan 0.000 0.453 25 N N 0.085 118.788 118.700 0.006 0.000 2.398 25 N HA 0.014 4.754 4.740 0.000 0.000 0.188 25 N C 0.006 175.522 175.510 0.011 0.000 1.122 25 N CA -0.316 52.739 53.050 0.009 0.000 0.866 25 N CB 0.412 38.906 38.487 0.011 0.000 0.970 25 N HN 0.050 nan 8.380 nan 0.000 0.462 26 I N 1.635 122.212 120.570 0.011 0.000 2.662 26 I HA -0.049 4.121 4.170 0.000 0.000 0.285 26 I C 1.205 177.329 176.117 0.011 0.000 1.161 26 I CA 0.799 62.108 61.300 0.016 0.000 1.415 26 I CB 0.571 38.579 38.000 0.014 0.000 1.385 26 I HN 0.203 nan 8.210 nan 0.000 0.552 27 R N 4.342 124.849 120.500 0.013 0.000 2.369 27 R HA 0.284 4.624 4.340 0.000 0.000 0.210 27 R C -0.307 175.994 176.300 0.002 0.000 0.881 27 R CA -0.177 55.926 56.100 0.005 0.000 1.031 27 R CB 0.622 30.923 30.300 0.002 0.000 1.184 27 R HN 0.401 nan 8.270 nan 0.000 0.581 28 L N 1.033 122.262 121.223 0.010 0.000 2.386 28 L HA 0.518 4.858 4.340 0.000 0.000 0.271 28 L C -1.615 175.269 176.870 0.024 0.000 0.993 28 L CA -0.986 53.858 54.840 0.006 0.000 0.819 28 L CB 1.988 44.049 42.059 0.004 0.000 1.294 28 L HN -0.139 nan 8.230 nan 0.000 0.414 29 L N 6.179 127.408 121.223 0.010 0.000 2.345 29 L HA 0.617 4.957 4.340 0.000 0.000 0.274 29 L C -1.179 175.680 176.870 -0.019 0.000 0.999 29 L CA -0.027 54.815 54.840 0.004 0.000 0.849 29 L CB 0.996 43.055 42.059 -0.001 0.000 1.220 29 L HN 0.539 nan 8.230 nan 0.000 0.422 30 I N 5.804 126.348 120.570 -0.043 0.000 2.353 30 I HA 0.393 4.563 4.170 0.000 0.000 0.293 30 I C -0.644 175.250 176.117 -0.372 0.000 0.992 30 I CA -0.454 60.766 61.300 -0.134 0.000 1.268 30 I CB 1.141 39.120 38.000 -0.035 0.000 1.387 30 I HN 0.451 nan 8.210 nan 0.000 0.478 31 L N 4.972 126.030 121.223 -0.275 0.000 2.386 31 L HA 0.484 4.824 4.340 0.000 0.000 0.271 31 L C -0.567 176.184 176.870 -0.197 0.000 0.993 31 L CA -0.790 53.896 54.840 -0.257 0.000 0.819 31 L CB 1.959 43.969 42.059 -0.083 0.000 1.294 31 L HN 0.472 nan 8.230 nan 0.000 0.414 32 D N 0.678 120.966 120.400 -0.187 0.000 2.344 32 D HA 0.280 4.920 4.640 0.000 0.000 0.244 32 D C 0.516 176.837 176.300 0.036 0.000 1.134 32 D CA -0.284 53.704 54.000 -0.020 0.000 0.930 32 D CB 1.966 42.795 40.800 0.048 0.000 1.175 32 D HN 0.203 nan 8.370 nan 0.000 0.437 33 V N 1.025 120.985 119.914 0.076 0.000 2.403 33 V HA 0.017 4.137 4.120 0.000 0.000 0.239 33 V C 0.349 176.466 176.094 0.039 0.000 1.041 33 V CA 0.837 63.202 62.300 0.107 0.000 1.051 33 V CB -0.300 31.617 31.823 0.157 0.000 0.704 33 V HN 0.582 nan 8.190 nan 0.000 0.472 34 D N 0.519 120.936 120.400 0.029 0.000 2.348 34 D HA 0.393 5.033 4.640 0.000 0.000 0.253 34 D C 1.181 177.483 176.300 0.004 0.000 1.161 34 D CA 1.190 55.188 54.000 -0.003 0.000 0.876 34 D CB 1.264 42.068 40.800 0.006 0.000 1.160 34 D HN 0.423 nan 8.370 nan 0.000 0.459 35 G N 1.249 110.040 108.800 -0.015 0.000 2.234 35 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 35 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 35 G C 0.912 175.815 174.900 0.006 0.000 0.987 35 G CA 0.467 45.566 45.100 -0.001 0.000 0.625 35 G HN 0.469 nan 8.290 nan 0.000 0.532 36 V N 0.046 119.965 119.914 0.008 0.000 2.870 36 V HA 0.338 4.458 4.120 0.000 0.000 0.232 36 V C 2.494 178.600 176.094 0.020 0.000 1.161 36 V CA 1.417 63.727 62.300 0.017 0.000 1.204 36 V CB -0.246 31.588 31.823 0.019 0.000 1.003 36 V HN 0.227 nan 8.190 nan 0.000 0.499 37 L N 0.833 122.075 121.223 0.032 0.000 2.270 37 L HA 0.106 4.446 4.340 0.000 0.000 0.210 37 L C 1.329 178.152 176.870 -0.078 0.000 1.104 37 L CA 0.810 55.692 54.840 0.071 0.000 0.804 37 L CB -0.120 42.088 42.059 0.247 0.000 0.937 37 L HN 0.482 nan 8.230 nan 0.000 0.450 38 S N -1.783 113.818 115.700 -0.165 0.000 2.766 38 S HA 0.191 4.661 4.470 0.000 0.000 0.307 38 S C 0.336 174.882 174.600 -0.090 0.000 1.121 38 S CA -0.448 57.627 58.200 -0.209 0.000 0.980 38 S CB 1.270 64.290 63.200 -0.300 0.000 1.159 38 S HN 0.228 nan 8.310 nan 0.000 0.546 39 D N -1.412 118.947 120.400 -0.068 0.000 2.328 39 D HA 0.216 4.856 4.640 0.000 0.000 0.226 39 D C 1.262 177.539 176.300 -0.039 0.000 1.066 39 D CA 0.591 54.569 54.000 -0.036 0.000 0.861 39 D CB -0.433 40.356 40.800 -0.018 0.000 0.912 39 D HN 1.189 nan 8.370 nan 0.000 0.521 40 G N 0.225 108.992 108.800 -0.054 0.000 2.179 40 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 40 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 40 G C 0.048 174.903 174.900 -0.075 0.000 0.990 40 G CA -0.005 45.064 45.100 -0.051 0.000 0.646 40 G HN 0.358 nan 8.290 nan 0.000 0.517 41 L N 1.856 123.022 121.223 -0.095 0.000 2.331 41 L HA 0.525 4.865 4.340 0.000 0.000 0.278 41 L C 0.222 176.993 176.870 -0.166 0.000 1.106 41 L CA -0.644 54.087 54.840 -0.181 0.000 0.824 41 L CB 0.903 42.816 42.059 -0.244 0.000 1.142 41 L HN -0.007 nan 8.230 nan 0.000 0.443 42 I N 3.678 124.117 120.570 -0.219 0.000 2.410 42 I HA 0.250 4.420 4.170 0.000 0.000 0.286 42 I C -0.540 175.466 176.117 -0.186 0.000 1.009 42 I CA -0.575 60.659 61.300 -0.110 0.000 1.111 42 I CB 1.212 39.181 38.000 -0.051 0.000 1.262 42 I HN 0.368 nan 8.210 nan 0.000 0.443 43 Y N 6.467 126.761 120.300 -0.010 0.000 2.350 43 Y HA 0.529 5.079 4.550 0.000 0.000 0.340 43 Y C 0.375 176.277 175.900 0.003 0.000 1.006 43 Y CA -0.307 57.791 58.100 -0.003 0.000 1.166 43 Y CB 1.261 39.719 38.460 -0.002 0.000 1.168 43 Y HN 0.410 nan 8.280 nan 0.000 0.502 44 M N 2.802 122.471 119.600 0.116 0.000 2.393 44 M HA 0.584 5.064 4.480 0.000 0.000 0.316 44 M C 0.287 176.629 176.300 0.070 0.000 1.087 44 M CA -0.577 54.768 55.300 0.075 0.000 0.937 44 M CB 2.207 34.828 32.600 0.036 0.000 1.668 44 M HN 0.798 nan 8.290 nan 0.000 0.438 45 G N 0.515 109.350 108.800 0.058 0.000 2.552 45 G HA2 0.328 4.288 3.960 0.000 0.000 0.324 45 G HA3 0.328 4.288 3.960 0.000 0.000 0.324 45 G C 0.200 175.119 174.900 0.032 0.000 1.217 45 G CA -0.623 44.504 45.100 0.046 0.000 0.989 45 G HN 0.753 nan 8.290 nan 0.000 0.490 46 N N -0.489 118.227 118.700 0.026 0.000 2.512 46 N HA -0.063 4.677 4.740 0.000 0.000 0.183 46 N C 1.197 176.718 175.510 0.018 0.000 1.073 46 N CA 0.530 53.592 53.050 0.020 0.000 0.911 46 N CB 0.234 38.731 38.487 0.017 0.000 0.964 46 N HN 0.510 nan 8.380 nan 0.000 0.447 47 N N -0.824 117.888 118.700 0.020 0.000 2.282 47 N HA 0.161 4.901 4.740 0.000 0.000 0.185 47 N C 0.789 176.310 175.510 0.019 0.000 1.099 47 N CA 0.502 53.563 53.050 0.017 0.000 0.878 47 N CB 0.927 39.424 38.487 0.016 0.000 0.993 47 N HN 0.153 nan 8.380 nan 0.000 0.481 48 G N 0.770 109.584 108.800 0.023 0.000 2.143 48 G HA2 -0.209 3.751 3.960 0.000 0.000 0.175 48 G HA3 -0.209 3.751 3.960 0.000 0.000 0.175 48 G C -0.728 174.190 174.900 0.030 0.000 1.004 48 G CA -0.582 44.532 45.100 0.025 0.000 0.671 48 G HN 0.267 nan 8.290 nan 0.000 0.512 49 E N 0.787 121.007 120.200 0.033 0.000 2.316 49 E HA 0.541 4.891 4.350 0.000 0.000 0.275 49 E C 0.152 176.784 176.600 0.054 0.000 1.029 49 E CA -0.104 56.319 56.400 0.039 0.000 0.871 49 E CB 1.376 31.097 29.700 0.034 0.000 1.022 49 E HN 0.417 nan 8.360 nan 0.000 0.418 50 E N 3.237 123.473 120.200 0.059 0.000 2.210 50 E HA 0.404 4.754 4.350 0.000 0.000 0.266 50 E C -1.292 175.363 176.600 0.091 0.000 0.883 50 E CA -0.607 55.840 56.400 0.079 0.000 0.761 50 E CB 0.861 30.602 29.700 0.068 0.000 1.156 50 E HN 0.410 nan 8.360 nan 0.000 0.412 51 L N 3.602 124.904 121.223 0.131 0.000 2.354 51 L HA 0.611 4.951 4.340 0.000 0.000 0.269 51 L C -0.413 176.563 176.870 0.178 0.000 1.005 51 L CA -0.722 54.188 54.840 0.116 0.000 0.819 51 L CB 2.074 44.143 42.059 0.016 0.000 1.311 51 L HN 0.386 nan 8.230 nan 0.000 0.423 52 K N 1.411 121.881 120.400 0.117 0.000 2.523 52 K HA 0.782 5.102 4.320 0.000 0.000 0.257 52 K C -1.553 175.018 176.600 -0.049 0.000 0.932 52 K CA -0.585 55.727 56.287 0.042 0.000 0.812 52 K CB 2.411 34.907 32.500 -0.006 0.000 1.326 52 K HN 0.665 nan 8.250 nan 0.000 0.433 53 A N 3.156 125.873 122.820 -0.171 0.000 2.306 53 A HA 0.786 5.106 4.320 0.000 0.000 0.314 53 A C -1.299 176.036 177.584 -0.414 0.000 1.164 53 A CA -0.389 51.562 52.037 -0.143 0.000 0.822 53 A CB 0.193 19.168 19.000 -0.042 0.000 1.130 53 A HN 0.525 nan 8.150 nan 0.000 0.496 54 F N 0.239 120.211 119.950 0.037 0.000 2.565 54 F HA 0.378 4.905 4.527 0.000 0.000 0.313 54 F C 0.215 176.035 175.800 0.034 0.000 1.091 54 F CA -0.522 57.500 58.000 0.036 0.000 0.915 54 F CB 2.358 41.377 39.000 0.032 0.000 1.208 54 F HN 0.689 nan 8.300 nan 0.000 0.453 55 N N 0.487 119.318 118.700 0.218 0.000 2.455 55 N HA 0.352 5.092 4.740 0.000 0.000 0.280 55 N C 0.897 176.492 175.510 0.143 0.000 1.055 55 N CA -0.487 52.648 53.050 0.141 0.000 0.961 55 N CB 1.550 40.098 38.487 0.102 0.000 1.121 55 N HN 0.506 nan 8.380 nan 0.000 0.476 56 V N 2.087 122.068 119.914 0.112 0.000 2.427 56 V HA -0.150 3.970 4.120 0.000 0.000 0.248 56 V C 1.992 178.161 176.094 0.126 0.000 1.051 56 V CA 1.258 63.623 62.300 0.107 0.000 1.048 56 V CB -0.563 31.310 31.823 0.083 0.000 0.666 56 V HN 0.650 nan 8.190 nan 0.000 0.456 57 R N 0.323 120.885 120.500 0.103 0.000 2.092 57 R HA -0.112 4.228 4.340 0.000 0.000 0.231 57 R C 2.133 178.525 176.300 0.153 0.000 1.119 57 R CA 1.629 57.793 56.100 0.107 0.000 0.970 57 R CB -0.601 29.735 30.300 0.060 0.000 0.864 57 R HN 0.539 nan 8.270 nan 0.000 0.440 58 D N -0.057 120.423 120.400 0.132 0.000 2.144 58 D HA -0.099 4.541 4.640 0.000 0.000 0.199 58 D C 1.853 178.229 176.300 0.128 0.000 0.984 58 D CA 1.430 55.506 54.000 0.128 0.000 0.834 58 D CB -0.310 40.567 40.800 0.128 0.000 0.955 58 D HN 0.375 nan 8.370 nan 0.000 0.465 59 G N -0.585 108.293 108.800 0.130 0.000 2.403 59 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 59 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 59 G C 1.591 176.556 174.900 0.108 0.000 1.154 59 G CA 0.305 45.462 45.100 0.094 0.000 0.784 59 G HN 0.276 nan 8.290 nan 0.000 0.538 60 Y N 1.872 122.192 120.300 0.034 0.000 2.165 60 Y HA -0.070 4.480 4.550 0.000 0.000 0.286 60 Y C 2.771 178.691 175.900 0.033 0.000 1.155 60 Y CA 1.730 59.849 58.100 0.031 0.000 1.164 60 Y CB -0.368 38.114 38.460 0.037 0.000 0.978 60 Y HN 0.139 nan 8.280 nan 0.000 0.513 61 G N 0.022 108.964 108.800 0.235 0.000 2.402 61 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 61 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 61 G C 1.686 176.615 174.900 0.049 0.000 1.162 61 G CA 1.225 46.413 45.100 0.147 0.000 0.777 61 G HN 0.485 nan 8.290 nan 0.000 0.539 62 I N 0.090 120.684 120.570 0.039 0.000 2.286 62 I HA -0.112 4.058 4.170 0.000 0.000 0.248 62 I C 2.899 179.001 176.117 -0.025 0.000 1.115 62 I CA 0.650 61.956 61.300 0.010 0.000 1.392 62 I CB -0.099 37.910 38.000 0.015 0.000 1.065 62 I HN -0.017 nan 8.210 nan 0.000 0.418 63 R N 0.138 120.601 120.500 -0.061 0.000 2.115 63 R HA -0.079 4.261 4.340 0.000 0.000 0.230 63 R C 2.268 178.490 176.300 -0.131 0.000 1.111 63 R CA 1.130 57.165 56.100 -0.108 0.000 0.976 63 R CB -1.229 28.973 30.300 -0.164 0.000 0.870 63 R HN 0.402 nan 8.270 nan 0.000 0.445 64 C N -0.076 119.135 119.300 -0.148 0.000 2.446 64 C HA 0.103 4.564 4.460 0.000 0.000 0.279 64 C C 2.735 177.698 174.990 -0.045 0.000 1.366 64 C CA 0.468 59.420 59.018 -0.111 0.000 1.763 64 C CB -0.854 26.837 27.740 -0.081 0.000 1.929 64 C HN 0.506 nan 8.230 nan 0.000 0.509 65 A N 0.389 123.193 122.820 -0.026 0.000 1.898 65 A HA 0.006 4.326 4.320 0.000 0.000 0.214 65 A C 2.027 179.604 177.584 -0.012 0.000 1.183 65 A CA 1.140 53.172 52.037 -0.009 0.000 0.622 65 A CB -0.512 18.489 19.000 0.002 0.000 0.824 65 A HN 0.550 nan 8.150 nan 0.000 0.444 66 L N 0.190 121.403 121.223 -0.017 0.000 2.141 66 L HA -0.100 4.240 4.340 0.000 0.000 0.209 66 L C 2.240 179.101 176.870 -0.016 0.000 1.094 66 L CA 1.574 56.408 54.840 -0.011 0.000 0.763 66 L CB -0.453 41.599 42.059 -0.011 0.000 0.908 66 L HN 0.582 nan 8.230 nan 0.000 0.437 67 T N -5.411 109.126 114.554 -0.029 0.000 3.235 67 T HA 0.146 4.496 4.350 0.000 0.000 0.251 67 T C 0.799 175.487 174.700 -0.021 0.000 1.060 67 T CA -0.028 62.055 62.100 -0.029 0.000 0.949 67 T CB 0.149 68.990 68.868 -0.045 0.000 1.020 67 T HN 0.069 nan 8.240 nan 0.000 0.564 68 S N 1.410 117.102 115.700 -0.014 0.000 3.025 68 S HA 0.285 4.755 4.470 0.000 0.000 0.251 68 S C -0.165 174.433 174.600 -0.003 0.000 0.954 68 S CA -0.509 57.686 58.200 -0.008 0.000 1.092 68 S CB -0.008 63.188 63.200 -0.006 0.000 1.079 68 S HN 0.565 nan 8.310 nan 0.000 0.543 69 D N 1.483 121.881 120.400 -0.003 0.000 2.723 69 D HA -0.174 4.466 4.640 0.000 0.000 0.236 69 D C -0.743 175.557 176.300 0.001 0.000 1.138 69 D CA 0.778 54.778 54.000 0.000 0.000 0.676 69 D CB -1.270 39.530 40.800 0.000 0.000 1.069 69 D HN 0.568 nan 8.370 nan 0.000 0.430 70 I N 0.807 121.377 120.570 0.000 0.000 2.476 70 I HA 0.215 4.385 4.170 0.000 0.000 0.281 70 I C 0.328 176.445 176.117 0.001 0.000 1.040 70 I CA -0.943 60.357 61.300 0.000 0.000 1.094 70 I CB 1.536 39.538 38.000 0.002 0.000 1.219 70 I HN -0.129 nan 8.210 nan 0.000 0.450 71 E N 4.999 125.196 120.200 -0.004 0.000 2.373 71 E HA 0.287 4.637 4.350 0.000 0.000 0.267 71 E C -0.641 175.952 176.600 -0.010 0.000 1.032 71 E CA -0.218 56.178 56.400 -0.007 0.000 0.889 71 E CB 2.350 32.025 29.700 -0.042 0.000 0.984 71 E HN 0.225 nan 8.360 nan 0.000 0.425 72 V N 2.190 122.113 119.914 0.014 0.000 2.384 72 V HA 0.530 4.650 4.120 0.000 0.000 0.287 72 V C 0.114 176.236 176.094 0.048 0.000 1.020 72 V CA -0.657 61.655 62.300 0.021 0.000 0.850 72 V CB 1.307 33.144 31.823 0.024 0.000 0.987 72 V HN 0.724 nan 8.190 nan 0.000 0.436 73 A N 5.898 128.738 122.820 0.034 0.000 2.356 73 A HA 0.967 5.287 4.320 0.000 0.000 0.323 73 A C -0.879 176.766 177.584 0.102 0.000 1.119 73 A CA -0.662 51.436 52.037 0.101 0.000 0.790 73 A CB 1.252 20.302 19.000 0.083 0.000 1.273 73 A HN 0.753 nan 8.150 nan 0.000 0.452 74 I N 1.533 122.209 120.570 0.177 0.000 2.478 74 I HA 0.376 4.546 4.170 0.000 0.000 0.287 74 I C -1.208 175.053 176.117 0.241 0.000 1.042 74 I CA -0.052 61.334 61.300 0.142 0.000 1.067 74 I CB 1.794 39.857 38.000 0.106 0.000 1.233 74 I HN 0.475 nan 8.210 nan 0.000 0.431 75 I N 5.037 125.718 120.570 0.185 0.000 2.418 75 I HA 0.448 4.618 4.170 0.000 0.000 0.287 75 I C -0.216 176.002 176.117 0.168 0.000 1.008 75 I CA -0.358 61.076 61.300 0.223 0.000 1.104 75 I CB 2.141 40.260 38.000 0.198 0.000 1.264 75 I HN 0.443 nan 8.210 nan 0.000 0.438 76 T N 2.940 117.590 114.554 0.161 0.000 2.912 76 T HA 0.452 4.803 4.350 0.000 0.000 0.299 76 T C 0.960 175.725 174.700 0.110 0.000 1.052 76 T CA -0.247 61.928 62.100 0.125 0.000 0.996 76 T CB 1.738 70.674 68.868 0.114 0.000 1.070 76 T HN 0.744 nan 8.240 nan 0.000 0.465 77 G N 2.900 111.753 108.800 0.088 0.000 2.448 77 G HA2 0.045 4.005 3.960 0.000 0.000 0.218 77 G HA3 0.045 4.005 3.960 0.000 0.000 0.218 77 G C 0.765 175.701 174.900 0.061 0.000 1.135 77 G CA 0.262 45.404 45.100 0.069 0.000 0.784 77 G HN 0.642 nan 8.290 nan 0.000 0.543 78 R N -0.104 120.433 120.500 0.062 0.000 2.560 78 R HA 0.466 4.806 4.340 0.000 0.000 0.270 78 R C -0.437 175.901 176.300 0.063 0.000 1.074 78 R CA -0.307 55.826 56.100 0.056 0.000 1.140 78 R CB 0.807 31.138 30.300 0.052 0.000 1.073 78 R HN -0.000 nan 8.270 nan 0.000 0.527 79 K N 0.999 121.432 120.400 0.055 0.000 2.502 79 K HA 0.518 4.838 4.320 0.000 0.000 0.254 79 K C -1.814 174.817 176.600 0.052 0.000 0.947 79 K CA -0.325 55.994 56.287 0.053 0.000 0.834 79 K CB 1.671 34.198 32.500 0.045 0.000 1.112 79 K HN 0.703 nan 8.250 nan 0.000 0.427 80 A N 3.368 126.223 122.820 0.058 0.000 2.549 80 A HA 0.312 4.632 4.320 0.000 0.000 0.297 80 A C -0.185 177.432 177.584 0.054 0.000 1.061 80 A CA -0.719 51.355 52.037 0.060 0.000 0.690 80 A CB 1.741 20.789 19.000 0.080 0.000 1.287 80 A HN 0.746 nan 8.150 nan 0.000 0.402 81 K N 0.920 121.348 120.400 0.046 0.000 2.167 81 K HA -0.047 4.273 4.320 0.000 0.000 0.203 81 K C 1.665 178.286 176.600 0.035 0.000 1.052 81 K CA 2.150 58.456 56.287 0.032 0.000 0.956 81 K CB -0.570 31.945 32.500 0.024 0.000 0.735 81 K HN 0.793 nan 8.250 nan 0.000 0.451 82 L N -1.665 119.594 121.223 0.061 0.000 2.191 82 L HA -0.043 4.297 4.340 0.000 0.000 0.212 82 L C 1.713 178.619 176.870 0.060 0.000 1.103 82 L CA 1.269 56.153 54.840 0.074 0.000 0.769 82 L CB -0.982 41.154 42.059 0.128 0.000 0.908 82 L HN -0.142 nan 8.230 nan 0.000 0.438 83 V N 0.309 120.274 119.914 0.085 0.000 2.427 83 V HA -0.193 3.927 4.120 0.000 0.000 0.248 83 V C 2.659 178.736 176.094 -0.027 0.000 1.051 83 V CA 1.923 64.257 62.300 0.057 0.000 1.048 83 V CB -0.799 31.096 31.823 0.121 0.000 0.666 83 V HN 0.526 nan 8.190 nan 0.000 0.456 84 E N 0.226 120.419 120.200 -0.012 0.000 2.110 84 E HA -0.232 4.118 4.350 0.000 0.000 0.193 84 E C 1.892 178.459 176.600 -0.054 0.000 0.988 84 E CA 1.487 57.867 56.400 -0.033 0.000 0.804 84 E CB -0.199 29.488 29.700 -0.023 0.000 0.745 84 E HN 0.650 nan 8.360 nan 0.000 0.458 85 D N 0.313 120.682 120.400 -0.052 0.000 2.183 85 D HA -0.121 4.519 4.640 0.000 0.000 0.203 85 D C 1.992 178.225 176.300 -0.111 0.000 0.969 85 D CA 0.739 54.702 54.000 -0.063 0.000 0.842 85 D CB -0.121 40.655 40.800 -0.040 0.000 0.957 85 D HN -0.030 nan 8.370 nan 0.000 0.484 86 R N 0.843 121.235 120.500 -0.181 0.000 2.075 86 R HA -0.034 4.306 4.340 0.000 0.000 0.232 86 R C 2.149 178.311 176.300 -0.229 0.000 1.126 86 R CA 1.117 57.026 56.100 -0.320 0.000 0.963 86 R CB -0.900 28.974 30.300 -0.710 0.000 0.858 86 R HN 0.118 nan 8.270 nan 0.000 0.435 87 C N -0.180 119.024 119.300 -0.161 0.000 2.425 87 C HA 0.071 4.531 4.460 0.000 0.000 0.277 87 C C 2.736 177.677 174.990 -0.082 0.000 1.280 87 C CA 0.725 59.682 59.018 -0.102 0.000 1.744 87 C CB -1.183 26.516 27.740 -0.068 0.000 1.989 87 C HN 0.659 nan 8.230 nan 0.000 0.491 88 A N 0.457 123.229 122.820 -0.080 0.000 1.930 88 A HA -0.135 4.185 4.320 0.000 0.000 0.217 88 A C 2.178 179.725 177.584 -0.062 0.000 1.175 88 A CA 2.322 54.320 52.037 -0.065 0.000 0.627 88 A CB -0.898 18.068 19.000 -0.057 0.000 0.815 88 A HN 0.578 nan 8.150 nan 0.000 0.443 89 T N 0.282 114.791 114.554 -0.076 0.000 2.857 89 T HA 0.014 4.365 4.350 0.000 0.000 0.266 89 T C 1.492 176.155 174.700 -0.061 0.000 1.048 89 T CA 1.270 63.331 62.100 -0.067 0.000 1.139 89 T CB -0.248 68.573 68.868 -0.079 0.000 0.874 89 T HN 0.357 nan 8.240 nan 0.000 0.455 90 L N 0.415 121.594 121.223 -0.073 0.000 2.592 90 L HA 0.335 4.675 4.340 0.000 0.000 0.227 90 L C 1.667 178.510 176.870 -0.045 0.000 1.127 90 L CA 0.075 54.880 54.840 -0.058 0.000 0.884 90 L CB -0.343 41.676 42.059 -0.066 0.000 1.065 90 L HN 0.452 nan 8.230 nan 0.000 0.457 91 G N 1.468 110.241 108.800 -0.044 0.000 2.198 91 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 91 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 91 G C 0.030 174.918 174.900 -0.021 0.000 1.042 91 G CA -0.151 44.929 45.100 -0.034 0.000 0.791 91 G HN 0.312 nan 8.290 nan 0.000 0.502 92 I N 1.051 121.607 120.570 -0.024 0.000 2.342 92 I HA 0.353 4.523 4.170 0.000 0.000 0.291 92 I C 1.708 177.812 176.117 -0.022 0.000 1.010 92 I CA 0.162 61.464 61.300 0.002 0.000 1.308 92 I CB 1.506 39.509 38.000 0.004 0.000 1.400 92 I HN 0.251 nan 8.210 nan 0.000 0.488 93 T N 0.251 114.793 114.554 -0.020 0.000 3.014 93 T HA 0.142 4.492 4.350 0.000 0.000 0.250 93 T C 0.475 175.003 174.700 -0.287 0.000 1.060 93 T CA 0.182 62.184 62.100 -0.163 0.000 1.040 93 T CB -0.197 68.531 68.868 -0.234 0.000 0.971 93 T HN 0.464 nan 8.240 nan 0.000 0.497 94 H N 0.731 119.778 119.070 -0.038 0.000 2.488 94 H HA 0.739 5.295 4.556 0.000 0.000 0.322 94 H C -1.005 174.283 175.328 -0.068 0.000 1.078 94 H CA -0.799 55.218 56.048 -0.053 0.000 1.260 94 H CB 1.449 31.248 29.762 0.061 0.000 1.425 94 H HN 0.128 nan 8.280 nan 0.000 0.471 95 L N 3.852 124.982 121.223 -0.156 0.000 2.526 95 L HA 0.351 4.691 4.340 0.000 0.000 0.263 95 L C -2.000 174.668 176.870 -0.337 0.000 0.943 95 L CA -0.513 54.257 54.840 -0.117 0.000 0.859 95 L CB 1.097 43.107 42.059 -0.082 0.000 1.313 95 L HN 0.607 nan 8.230 nan 0.000 0.406 96 Y N 3.591 123.935 120.300 0.074 0.000 2.681 96 Y HA 0.489 5.039 4.550 0.000 0.000 0.347 96 Y C -0.108 175.831 175.900 0.066 0.000 1.029 96 Y CA -0.522 57.620 58.100 0.071 0.000 1.279 96 Y CB 1.205 39.717 38.460 0.088 0.000 1.096 96 Y HN 0.466 nan 8.280 nan 0.000 0.580 97 Q N 0.695 120.578 119.800 0.138 0.000 2.227 97 Q HA 0.501 4.841 4.340 0.000 0.000 0.245 97 Q C 0.690 176.751 176.000 0.100 0.000 0.926 97 Q CA -0.197 55.671 55.803 0.108 0.000 0.895 97 Q CB 1.754 30.534 28.738 0.069 0.000 1.230 97 Q HN 0.945 nan 8.270 nan 0.000 0.450 98 G N 1.836 110.688 108.800 0.087 0.000 2.272 98 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 98 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 98 G C -0.302 174.644 174.900 0.077 0.000 1.067 98 G CA 0.185 45.327 45.100 0.071 0.000 0.902 98 G HN 0.436 nan 8.290 nan 0.000 0.500 99 Q N -0.120 119.733 119.800 0.089 0.000 2.413 99 Q HA 0.691 5.031 4.340 0.000 0.000 0.258 99 Q C 1.172 177.209 176.000 0.062 0.000 1.037 99 Q CA 0.002 55.856 55.803 0.084 0.000 0.764 99 Q CB 1.040 29.846 28.738 0.112 0.000 1.217 99 Q HN 0.143 nan 8.270 nan 0.000 0.490 100 S N 2.368 118.095 115.700 0.045 0.000 2.446 100 S HA 0.025 4.495 4.470 0.000 0.000 0.225 100 S C 0.500 175.113 174.600 0.022 0.000 1.016 100 S CA 0.335 58.554 58.200 0.032 0.000 0.943 100 S CB 0.092 63.306 63.200 0.024 0.000 0.786 100 S HN 0.543 nan 8.310 nan 0.000 0.508 101 N N 1.641 120.355 118.700 0.022 0.000 2.609 101 N HA 0.227 4.967 4.740 0.000 0.000 0.234 101 N C 0.165 175.681 175.510 0.010 0.000 1.001 101 N CA -0.129 52.926 53.050 0.010 0.000 0.926 101 N CB 0.516 39.008 38.487 0.009 0.000 1.130 101 N HN 0.058 nan 8.380 nan 0.000 0.510 102 K N 2.317 122.716 120.400 -0.002 0.000 2.459 102 K HA 0.121 4.441 4.320 0.000 0.000 0.193 102 K C 1.156 177.753 176.600 -0.005 0.000 1.030 102 K CA 0.383 56.670 56.287 -0.000 0.000 1.026 102 K CB 0.375 32.875 32.500 -0.000 0.000 0.809 102 K HN 0.487 nan 8.250 nan 0.000 0.504 103 L N 0.628 121.844 121.223 -0.011 0.000 2.291 103 L HA -0.091 4.249 4.340 0.000 0.000 0.214 103 L C 1.968 178.862 176.870 0.040 0.000 1.120 103 L CA 0.851 55.706 54.840 0.026 0.000 0.799 103 L CB -0.219 41.837 42.059 -0.006 0.000 0.925 103 L HN 0.158 nan 8.230 nan 0.000 0.446 104 I N -0.483 120.091 120.570 0.007 0.000 2.333 104 I HA -0.178 3.992 4.170 0.000 0.000 0.246 104 I C 2.717 178.800 176.117 -0.056 0.000 1.106 104 I CA 1.023 62.318 61.300 -0.008 0.000 1.411 104 I CB -0.452 37.553 38.000 0.009 0.000 1.082 104 I HN 0.136 nan 8.210 nan 0.000 0.420 105 A N 0.529 123.284 122.820 -0.109 0.000 1.968 105 A HA -0.185 4.135 4.320 0.000 0.000 0.217 105 A C 2.259 179.614 177.584 -0.382 0.000 1.169 105 A CA 1.068 52.866 52.037 -0.398 0.000 0.638 105 A CB -0.863 17.864 19.000 -0.454 0.000 0.812 105 A HN 0.480 nan 8.150 nan 0.000 0.446 106 F N 0.912 120.705 119.950 -0.263 0.000 2.206 106 F HA -0.116 4.411 4.527 0.000 0.000 0.298 106 F C 2.381 178.100 175.800 -0.135 0.000 1.090 106 F CA 1.631 59.525 58.000 -0.177 0.000 1.323 106 F CB 0.056 38.981 39.000 -0.125 0.000 1.028 106 F HN 0.197 nan 8.300 nan 0.000 0.492 107 S N -0.319 115.256 115.700 -0.208 0.000 2.423 107 S HA -0.213 4.257 4.470 0.000 0.000 0.231 107 S C 1.416 175.894 174.600 -0.204 0.000 1.014 107 S CA 1.462 59.515 58.200 -0.245 0.000 0.965 107 S CB -0.414 62.725 63.200 -0.102 0.000 0.785 107 S HN 0.484 nan 8.310 nan 0.000 0.495 108 D N 0.879 121.182 120.400 -0.160 0.000 2.277 108 D HA 0.071 4.711 4.640 0.000 0.000 0.208 108 D C 1.616 177.896 176.300 -0.033 0.000 0.962 108 D CA 0.528 54.493 54.000 -0.058 0.000 0.865 108 D CB -0.014 40.803 40.800 0.029 0.000 0.939 108 D HN 0.282 nan 8.370 nan 0.000 0.510 109 L N -0.396 120.738 121.223 -0.148 0.000 2.249 109 L HA 0.071 4.411 4.340 0.000 0.000 0.207 109 L C 2.000 178.769 176.870 -0.169 0.000 1.090 109 L CA 0.333 55.113 54.840 -0.101 0.000 0.802 109 L CB 0.010 42.004 42.059 -0.109 0.000 0.947 109 L HN 0.099 nan 8.230 nan 0.000 0.453 110 L N -0.268 120.775 121.223 -0.300 0.000 2.395 110 L HA -0.068 4.272 4.340 0.000 0.000 0.218 110 L C 2.865 179.644 176.870 -0.151 0.000 1.130 110 L CA 0.994 55.672 54.840 -0.270 0.000 0.826 110 L CB -0.784 41.031 42.059 -0.407 0.000 0.941 110 L HN 0.327 nan 8.230 nan 0.000 0.451 111 E N 0.826 120.957 120.200 -0.115 0.000 2.216 111 E HA -0.077 4.273 4.350 0.000 0.000 0.192 111 E C 2.068 178.656 176.600 -0.021 0.000 0.973 111 E CA 0.467 56.831 56.400 -0.060 0.000 0.851 111 E CB -0.078 29.593 29.700 -0.048 0.000 0.804 111 E HN 0.458 nan 8.360 nan 0.000 0.477 112 K N -0.775 119.628 120.400 0.003 0.000 2.314 112 K HA 0.325 4.645 4.320 0.000 0.000 0.198 112 K C 1.694 178.321 176.600 0.044 0.000 1.045 112 K CA 0.455 56.769 56.287 0.046 0.000 0.988 112 K CB 0.383 32.948 32.500 0.109 0.000 0.783 112 K HN 0.234 nan 8.250 nan 0.000 0.484 113 L N -0.057 121.170 121.223 0.006 0.000 2.731 113 L HA 0.291 4.631 4.340 0.000 0.000 0.240 113 L C 0.039 176.896 176.870 -0.022 0.000 1.120 113 L CA -0.278 54.558 54.840 -0.007 0.000 0.913 113 L CB 0.474 42.504 42.059 -0.049 0.000 1.213 113 L HN 0.008 nan 8.230 nan 0.000 0.515 114 A N 1.570 124.370 122.820 -0.033 0.000 2.136 114 A HA -0.230 4.090 4.320 0.000 0.000 0.274 114 A C -0.313 177.247 177.584 -0.041 0.000 1.388 114 A CA 0.784 52.799 52.037 -0.037 0.000 0.741 114 A CB -1.803 17.184 19.000 -0.022 0.000 1.173 114 A HN 0.407 nan 8.150 nan 0.000 0.329 115 I N -0.053 120.480 120.570 -0.060 0.000 2.769 115 I HA 0.719 4.889 4.170 0.000 0.000 0.298 115 I C 0.378 176.461 176.117 -0.057 0.000 1.128 115 I CA -0.396 60.873 61.300 -0.051 0.000 1.031 115 I CB 1.968 39.939 38.000 -0.048 0.000 1.235 115 I HN 0.961 nan 8.210 nan 0.000 0.423 116 A N 7.031 129.834 122.820 -0.028 0.000 2.354 116 A HA 0.532 4.852 4.320 0.000 0.000 0.269 116 A C -2.128 175.466 177.584 0.016 0.000 1.109 116 A CA -1.263 50.766 52.037 -0.014 0.000 0.800 116 A CB 0.100 19.099 19.000 -0.002 0.000 1.045 116 A HN 0.621 nan 8.150 nan 0.000 0.489 117 P HA -0.194 nan 4.420 nan 0.000 0.218 117 P C 1.125 178.487 177.300 0.103 0.000 1.148 117 P CA 1.558 64.741 63.100 0.138 0.000 0.822 117 P CB 0.163 31.950 31.700 0.145 0.000 0.784 118 E N -1.081 119.153 120.200 0.056 0.000 2.418 118 E HA -0.090 4.260 4.350 0.000 0.000 0.197 118 E C 0.608 177.232 176.600 0.041 0.000 1.026 118 E CA 0.789 57.214 56.400 0.042 0.000 0.862 118 E CB -0.873 28.843 29.700 0.027 0.000 0.799 118 E HN 0.295 nan 8.360 nan 0.000 0.518 119 N N 0.998 119.724 118.700 0.043 0.000 2.268 119 N HA 0.099 4.839 4.740 0.000 0.000 0.204 119 N C -0.458 175.082 175.510 0.051 0.000 1.124 119 N CA 0.076 53.147 53.050 0.035 0.000 0.838 119 N CB 1.234 39.733 38.487 0.020 0.000 0.994 119 N HN -0.012 nan 8.380 nan 0.000 0.489 120 V N 0.689 120.652 119.914 0.082 0.000 2.513 120 V HA 0.729 4.849 4.120 0.000 0.000 0.299 120 V C -0.072 176.084 176.094 0.104 0.000 1.035 120 V CA -1.195 61.176 62.300 0.117 0.000 0.889 120 V CB 1.627 33.587 31.823 0.228 0.000 0.988 120 V HN 0.098 nan 8.190 nan 0.000 0.440 121 A N 4.135 127.013 122.820 0.097 0.000 2.331 121 A HA 0.793 5.113 4.320 0.000 0.000 0.320 121 A C -1.512 176.146 177.584 0.124 0.000 1.138 121 A CA -0.504 51.591 52.037 0.096 0.000 0.790 121 A CB 0.931 19.966 19.000 0.059 0.000 1.206 121 A HN 0.829 nan 8.150 nan 0.000 0.470 122 Y N 2.004 122.311 120.300 0.012 0.000 2.376 122 Y HA 0.549 5.099 4.550 0.000 0.000 0.340 122 Y C -0.798 175.122 175.900 0.035 0.000 0.965 122 Y CA -0.548 57.555 58.100 0.005 0.000 1.078 122 Y CB 2.089 40.514 38.460 -0.057 0.000 1.193 122 Y HN 0.453 nan 8.280 nan 0.000 0.452 123 V N 6.151 125.993 119.914 -0.119 0.000 2.326 123 V HA 0.676 4.796 4.120 0.000 0.000 0.281 123 V C 0.234 176.345 176.094 0.027 0.000 1.015 123 V CA -0.289 62.018 62.300 0.013 0.000 0.823 123 V CB 0.717 32.527 31.823 -0.023 0.000 1.009 123 V HN 0.947 nan 8.190 nan 0.000 0.436 124 G N 2.520 111.459 108.800 0.231 0.000 2.735 124 G HA2 0.674 4.634 3.960 0.000 0.000 0.301 124 G HA3 0.674 4.634 3.960 0.000 0.000 0.301 124 G C -0.089 174.900 174.900 0.148 0.000 1.279 124 G CA 0.109 45.368 45.100 0.264 0.000 1.019 124 G HN 0.611 nan 8.290 nan 0.000 0.497 125 D N -2.087 118.391 120.400 0.131 0.000 2.335 125 D HA 0.109 4.749 4.640 0.000 0.000 0.284 125 D C -0.532 175.826 176.300 0.095 0.000 1.096 125 D CA 0.117 54.171 54.000 0.090 0.000 0.844 125 D CB 0.957 41.795 40.800 0.063 0.000 1.454 125 D HN 0.248 nan 8.370 nan 0.000 0.526 126 D N -0.071 120.381 120.400 0.088 0.000 2.614 126 D HA 0.371 5.011 4.640 0.000 0.000 0.264 126 D C 1.155 177.473 176.300 0.029 0.000 1.092 126 D CA -0.674 53.348 54.000 0.038 0.000 1.071 126 D CB 2.319 43.116 40.800 -0.005 0.000 1.443 126 D HN -0.157 nan 8.370 nan 0.000 0.528 127 L N 1.018 122.209 121.223 -0.052 0.000 2.549 127 L HA 0.027 4.367 4.340 0.000 0.000 0.229 127 L C 2.073 178.961 176.870 0.030 0.000 1.158 127 L CA 0.311 55.142 54.840 -0.014 0.000 0.842 127 L CB -0.130 41.874 42.059 -0.092 0.000 0.952 127 L HN 0.353 nan 8.230 nan 0.000 0.452 128 I N -0.380 120.198 120.570 0.013 0.000 3.291 128 I HA -0.164 4.006 4.170 0.000 0.000 0.279 128 I C 1.522 177.643 176.117 0.006 0.000 1.294 128 I CA 1.212 62.520 61.300 0.014 0.000 1.428 128 I CB -0.167 37.842 38.000 0.016 0.000 1.070 128 I HN 0.184 nan 8.210 nan 0.000 0.478 129 D N -0.945 119.472 120.400 0.029 0.000 2.355 129 D HA -0.124 4.516 4.640 0.000 0.000 0.206 129 D C 1.707 177.904 176.300 -0.172 0.000 1.010 129 D CA 0.242 54.205 54.000 -0.061 0.000 0.875 129 D CB -0.263 40.625 40.800 0.146 0.000 0.966 129 D HN 0.522 nan 8.370 nan 0.000 0.512 130 W N 2.475 123.658 121.300 -0.194 0.000 2.358 130 W HA -0.091 4.569 4.660 0.000 0.000 0.303 130 W C -1.301 175.082 176.519 -0.226 0.000 1.208 130 W CA 0.798 58.031 57.345 -0.187 0.000 1.274 130 W CB -0.850 28.547 29.460 -0.105 0.000 1.138 130 W HN -0.023 nan 8.180 nan 0.000 0.515 131 P HA -0.219 nan 4.420 nan 0.000 0.217 131 P C 1.688 178.648 177.300 -0.566 0.000 1.148 131 P CA 2.100 64.937 63.100 -0.438 0.000 0.834 131 P CB -0.221 31.346 31.700 -0.222 0.000 0.783 132 V N -1.679 117.853 119.914 -0.638 0.000 2.446 132 V HA -0.130 3.990 4.120 0.000 0.000 0.244 132 V C 2.366 177.913 176.094 -0.913 0.000 1.039 132 V CA 1.523 63.295 62.300 -0.881 0.000 1.045 132 V CB -1.086 30.131 31.823 -1.010 0.000 0.681 132 V HN 0.060 nan 8.190 nan 0.000 0.459 133 M N -0.117 118.994 119.600 -0.816 0.000 2.279 133 M HA -0.211 4.269 4.480 0.000 0.000 0.264 133 M C 2.186 178.078 176.300 -0.681 0.000 1.062 133 M CA 1.675 56.644 55.300 -0.552 0.000 1.099 133 M CB -0.357 32.153 32.600 -0.149 0.000 1.394 133 M HN 0.395 nan 8.290 nan 0.000 0.426 134 E N 0.543 120.033 120.200 -1.185 0.000 2.153 134 E HA -0.194 4.156 4.350 0.000 0.000 0.194 134 E C 1.513 177.797 176.600 -0.528 0.000 0.988 134 E CA 1.127 56.820 56.400 -1.178 0.000 0.811 134 E CB 0.243 29.157 29.700 -1.311 0.000 0.746 134 E HN 0.469 nan 8.360 nan 0.000 0.466 135 K N 0.029 120.156 120.400 -0.455 0.000 2.334 135 K HA 0.071 4.391 4.320 0.000 0.000 0.195 135 K C 0.754 177.273 176.600 -0.135 0.000 1.045 135 K CA 0.321 56.465 56.287 -0.237 0.000 1.004 135 K CB 0.908 33.307 32.500 -0.168 0.000 0.837 135 K HN 0.027 nan 8.250 nan 0.000 0.510 136 V N -1.368 118.424 119.914 -0.203 0.000 3.319 136 V HA 0.256 4.376 4.120 0.000 0.000 0.303 136 V C 1.354 177.442 176.094 -0.009 0.000 1.094 136 V CA 0.047 62.312 62.300 -0.059 0.000 1.106 136 V CB 0.931 32.709 31.823 -0.074 0.000 1.099 136 V HN 0.207 nan 8.190 nan 0.000 0.476 137 G N 0.933 109.755 108.800 0.037 0.000 2.394 137 G HA2 0.038 3.998 3.960 0.000 0.000 0.215 137 G HA3 0.038 3.998 3.960 0.000 0.000 0.215 137 G C 0.373 175.300 174.900 0.045 0.000 1.165 137 G CA 0.888 46.011 45.100 0.038 0.000 0.784 137 G HN 0.750 nan 8.290 nan 0.000 0.535 138 L N 2.004 123.262 121.223 0.058 0.000 2.401 138 L HA 0.500 4.840 4.340 0.000 0.000 0.263 138 L C 0.011 176.947 176.870 0.109 0.000 1.004 138 L CA -0.833 54.053 54.840 0.077 0.000 0.881 138 L CB 1.663 43.758 42.059 0.060 0.000 1.219 138 L HN 0.058 nan 8.230 nan 0.000 0.441 139 S N 3.764 119.540 115.700 0.126 0.000 2.439 139 S HA 0.735 5.205 4.470 0.000 0.000 0.282 139 S C -0.286 174.431 174.600 0.196 0.000 1.170 139 S CA -0.647 57.654 58.200 0.168 0.000 1.054 139 S CB 1.071 64.391 63.200 0.200 0.000 0.956 139 S HN 0.326 nan 8.310 nan 0.000 0.490 140 V N 2.522 122.559 119.914 0.206 0.000 2.540 140 V HA 0.811 4.931 4.120 0.000 0.000 0.302 140 V C 0.222 176.406 176.094 0.150 0.000 1.035 140 V CA -0.764 61.650 62.300 0.190 0.000 0.873 140 V CB 1.430 33.380 31.823 0.211 0.000 0.992 140 V HN 1.142 nan 8.190 nan 0.000 0.428 141 A N 3.993 126.860 122.820 0.079 0.000 2.330 141 A HA 0.849 5.169 4.320 0.000 0.000 0.327 141 A C -0.147 177.432 177.584 -0.008 0.000 1.155 141 A CA -0.609 51.456 52.037 0.046 0.000 0.803 141 A CB 1.504 20.514 19.000 0.018 0.000 1.208 141 A HN 1.312 nan 8.150 nan 0.000 0.477 142 V N 0.375 120.294 119.914 0.007 0.000 3.096 142 V HA 0.458 4.578 4.120 0.000 0.000 0.306 142 V C 1.507 177.575 176.094 -0.044 0.000 1.088 142 V CA 0.311 62.601 62.300 -0.017 0.000 1.129 142 V CB 0.062 31.886 31.823 0.002 0.000 1.014 142 V HN 1.460 nan 8.190 nan 0.000 0.486 143 A N 2.242 125.029 122.820 -0.056 0.000 1.917 143 A HA -0.173 4.147 4.320 0.000 0.000 0.219 143 A C 1.431 178.987 177.584 -0.047 0.000 1.182 143 A CA 1.964 53.964 52.037 -0.062 0.000 0.633 143 A CB -0.859 18.112 19.000 -0.049 0.000 0.819 143 A HN 1.183 nan 8.150 nan 0.000 0.448 144 D N -0.693 119.690 120.400 -0.029 0.000 2.615 144 D HA 0.509 5.149 4.640 0.000 0.000 0.236 144 D C 0.311 176.605 176.300 -0.010 0.000 1.233 144 D CA 0.270 54.256 54.000 -0.023 0.000 0.829 144 D CB -0.641 40.149 40.800 -0.016 0.000 1.024 144 D HN 0.396 nan 8.370 nan 0.000 0.490 145 A N 0.409 123.225 122.820 -0.007 0.000 2.346 145 A HA 0.135 4.455 4.320 0.000 0.000 0.252 145 A C 0.384 177.985 177.584 0.028 0.000 1.089 145 A CA -0.459 51.593 52.037 0.025 0.000 0.797 145 A CB 0.012 19.029 19.000 0.028 0.000 1.047 145 A HN 0.526 nan 8.150 nan 0.000 0.494 146 H N 1.327 120.384 119.070 -0.022 0.000 3.125 146 H HA 0.005 4.561 4.556 0.000 0.000 0.310 146 H C -1.590 173.709 175.328 -0.048 0.000 0.980 146 H CA -0.738 55.292 56.048 -0.031 0.000 1.422 146 H CB 0.675 30.422 29.762 -0.025 0.000 1.432 146 H HN 0.250 nan 8.280 nan 0.000 0.577 147 P HA -0.196 nan 4.420 nan 0.000 0.218 147 P C 1.572 178.731 177.300 -0.235 0.000 1.150 147 P CA 1.249 64.146 63.100 -0.339 0.000 0.841 147 P CB 0.150 31.621 31.700 -0.381 0.000 0.784 148 L N -2.414 118.691 121.223 -0.196 0.000 2.418 148 L HA -0.031 4.309 4.340 0.000 0.000 0.218 148 L C 2.128 178.961 176.870 -0.063 0.000 1.125 148 L CA 0.328 55.148 54.840 -0.033 0.000 0.835 148 L CB -0.420 41.707 42.059 0.114 0.000 0.953 148 L HN 0.014 nan 8.230 nan 0.000 0.454 149 L N -0.217 121.001 121.223 -0.008 0.000 2.202 149 L HA -0.009 4.331 4.340 0.000 0.000 0.205 149 L C 2.225 179.017 176.870 -0.130 0.000 1.083 149 L CA 1.339 56.128 54.840 -0.084 0.000 0.790 149 L CB -0.088 41.988 42.059 0.028 0.000 0.942 149 L HN 0.042 nan 8.230 nan 0.000 0.452 150 I N 0.618 121.131 120.570 -0.095 0.000 2.113 150 I HA -0.269 3.901 4.170 0.000 0.000 0.242 150 I C -0.340 175.706 176.117 -0.118 0.000 1.064 150 I CA 1.590 62.832 61.300 -0.096 0.000 1.320 150 I CB -1.713 36.230 38.000 -0.094 0.000 1.028 150 I HN 0.281 nan 8.210 nan 0.000 0.406 151 P HA -0.100 nan 4.420 nan 0.000 0.222 151 P C 1.323 178.521 177.300 -0.170 0.000 1.147 151 P CA 1.270 64.288 63.100 -0.136 0.000 0.790 151 P CB -0.062 31.557 31.700 -0.135 0.000 0.780 152 R N -0.497 119.831 120.500 -0.286 0.000 2.153 152 R HA 0.200 4.540 4.340 0.000 0.000 0.218 152 R C 1.089 177.296 176.300 -0.155 0.000 1.072 152 R CA 0.244 56.072 56.100 -0.453 0.000 0.990 152 R CB -0.407 29.171 30.300 -1.204 0.000 0.889 152 R HN 0.129 nan 8.270 nan 0.000 0.452 153 A N 1.256 124.048 122.820 -0.047 0.000 2.386 153 A HA 0.037 4.357 4.320 0.000 0.000 0.248 153 A C 0.322 177.966 177.584 0.099 0.000 1.082 153 A CA -0.417 51.681 52.037 0.101 0.000 0.789 153 A CB 0.414 19.462 19.000 0.079 0.000 1.025 153 A HN 0.076 nan 8.150 nan 0.000 0.490 154 D N -0.875 119.614 120.400 0.149 0.000 2.117 154 D HA -0.050 4.590 4.640 0.000 0.000 0.198 154 D C -0.213 176.198 176.300 0.185 0.000 0.982 154 D CA 1.996 56.083 54.000 0.145 0.000 0.828 154 D CB 0.042 40.929 40.800 0.145 0.000 0.967 154 D HN 0.565 nan 8.370 nan 0.000 0.464 155 Y N 0.138 120.463 120.300 0.042 0.000 2.477 155 Y HA 0.392 4.942 4.550 0.000 0.000 0.347 155 Y C -1.299 174.612 175.900 0.018 0.000 0.981 155 Y CA -0.932 57.182 58.100 0.025 0.000 1.033 155 Y CB 1.699 40.171 38.460 0.020 0.000 1.245 155 Y HN -0.390 nan 8.280 nan 0.000 0.455 156 V N 4.727 124.159 119.914 -0.803 0.000 2.448 156 V HA 0.377 4.497 4.120 0.000 0.000 0.295 156 V C -0.101 175.422 176.094 -0.951 0.000 1.025 156 V CA -0.693 61.236 62.300 -0.618 0.000 0.859 156 V CB 1.629 33.255 31.823 -0.327 0.000 0.988 156 V HN 0.902 nan 8.190 nan 0.000 0.431 157 T N 2.163 116.421 114.554 -0.493 0.000 2.898 157 T HA 0.294 4.644 4.350 0.000 0.000 0.301 157 T C 0.924 175.511 174.700 -0.190 0.000 1.049 157 T CA -0.237 61.699 62.100 -0.275 0.000 1.095 157 T CB 1.197 70.012 68.868 -0.088 0.000 0.976 157 T HN 0.520 nan 8.240 nan 0.000 0.539 158 R N 0.468 120.909 120.500 -0.098 0.000 2.127 158 R HA 0.298 4.638 4.340 0.000 0.000 0.217 158 R C 0.523 176.821 176.300 -0.004 0.000 1.074 158 R CA 0.526 56.612 56.100 -0.022 0.000 0.991 158 R CB -0.068 30.280 30.300 0.080 0.000 0.895 158 R HN 0.599 nan 8.270 nan 0.000 0.450 159 I N 0.996 121.556 120.570 -0.017 0.000 2.396 159 I HA 0.297 4.468 4.170 0.000 0.000 0.292 159 I C 0.591 176.702 176.117 -0.011 0.000 0.999 159 I CA -1.315 59.990 61.300 0.008 0.000 1.310 159 I CB 0.862 38.880 38.000 0.030 0.000 1.404 159 I HN 0.069 nan 8.210 nan 0.000 0.496 160 A N 4.553 127.373 122.820 0.001 0.000 2.386 160 A HA 0.528 4.848 4.320 0.000 0.000 0.246 160 A C 0.802 178.387 177.584 0.001 0.000 1.089 160 A CA -0.063 51.971 52.037 -0.004 0.000 0.790 160 A CB -0.109 18.890 19.000 -0.002 0.000 1.042 160 A HN 0.902 nan 8.150 nan 0.000 0.497 161 G N -1.122 107.678 108.800 -0.001 0.000 2.340 161 G HA2 0.509 4.469 3.960 0.000 0.000 0.245 161 G HA3 0.509 4.469 3.960 0.000 0.000 0.245 161 G C 1.150 176.049 174.900 -0.001 0.000 1.294 161 G CA 0.510 45.611 45.100 0.002 0.000 0.896 161 G HN 2.287 nan 8.290 nan 0.000 0.522 162 G N 0.633 109.437 108.800 0.005 0.000 2.176 162 G HA2 -0.021 3.939 3.960 0.000 0.000 0.253 162 G HA3 -0.021 3.939 3.960 0.000 0.000 0.253 162 G C 1.047 175.960 174.900 0.023 0.000 0.979 162 G CA 1.122 46.222 45.100 0.001 0.000 0.641 162 G HN 1.630 nan 8.290 nan 0.000 0.530 163 R N -0.090 120.427 120.500 0.029 0.000 2.476 163 R HA 0.738 5.078 4.340 0.000 0.000 0.276 163 R C 1.989 178.320 176.300 0.052 0.000 0.941 163 R CA 1.686 57.808 56.100 0.037 0.000 1.088 163 R CB 0.095 30.414 30.300 0.030 0.000 1.216 163 R HN 2.198 nan 8.270 nan 0.000 0.533 164 G N -1.823 107.010 108.800 0.054 0.000 2.240 164 G HA2 0.204 4.164 3.960 0.000 0.000 0.181 164 G HA3 0.204 4.164 3.960 0.000 0.000 0.181 164 G C 1.147 176.068 174.900 0.035 0.000 1.028 164 G CA 0.394 45.535 45.100 0.067 0.000 0.760 164 G HN 1.057 nan 8.290 nan 0.000 0.508 165 A N -0.112 122.719 122.820 0.018 0.000 1.898 165 A HA 0.307 4.627 4.320 0.000 0.000 0.216 165 A C 2.499 180.077 177.584 -0.009 0.000 1.181 165 A CA 2.479 54.508 52.037 -0.013 0.000 0.620 165 A CB -0.353 18.646 19.000 -0.002 0.000 0.819 165 A HN 0.985 nan 8.150 nan 0.000 0.442 166 V N 0.159 120.087 119.914 0.022 0.000 2.307 166 V HA -0.221 3.899 4.120 0.000 0.000 0.245 166 V C 2.627 178.741 176.094 0.034 0.000 1.045 166 V CA 2.239 64.558 62.300 0.030 0.000 1.024 166 V CB -0.860 30.994 31.823 0.051 0.000 0.651 166 V HN 0.657 nan 8.190 nan 0.000 0.449 167 R N 0.998 121.533 120.500 0.058 0.000 2.096 167 R HA -0.246 4.094 4.340 0.000 0.000 0.240 167 R C 2.228 178.562 176.300 0.057 0.000 1.139 167 R CA 2.424 58.581 56.100 0.096 0.000 0.952 167 R CB -0.758 29.625 30.300 0.139 0.000 0.854 167 R HN 0.660 nan 8.270 nan 0.000 0.436 168 E N -0.653 119.497 120.200 -0.084 0.000 2.058 168 E HA -0.174 4.176 4.350 0.000 0.000 0.194 168 E C 1.797 178.288 176.600 -0.183 0.000 0.997 168 E CA 1.889 58.044 56.400 -0.410 0.000 0.801 168 E CB -0.011 29.263 29.700 -0.710 0.000 0.746 168 E HN 0.252 nan 8.360 nan 0.000 0.450 169 V N 0.591 120.462 119.914 -0.072 0.000 2.343 169 V HA -0.342 3.778 4.120 0.000 0.000 0.247 169 V C 2.571 178.653 176.094 -0.019 0.000 1.051 169 V CA 1.730 64.014 62.300 -0.026 0.000 1.036 169 V CB -0.537 31.298 31.823 0.020 0.000 0.654 169 V HN 0.545 nan 8.190 nan 0.000 0.451 170 C N 0.035 119.343 119.300 0.013 0.000 2.429 170 C HA -0.153 4.307 4.460 0.000 0.000 0.277 170 C C 2.530 177.549 174.990 0.049 0.000 1.262 170 C CA 0.825 59.864 59.018 0.034 0.000 1.733 170 C CB -1.081 26.694 27.740 0.058 0.000 2.010 170 C HN 0.595 nan 8.230 nan 0.000 0.483 171 D N 0.571 121.022 120.400 0.084 0.000 2.144 171 D HA -0.110 4.530 4.640 0.000 0.000 0.199 171 D C 1.919 178.262 176.300 0.072 0.000 0.984 171 D CA 0.908 54.984 54.000 0.127 0.000 0.834 171 D CB -0.494 40.471 40.800 0.276 0.000 0.955 171 D HN 0.380 nan 8.370 nan 0.000 0.465 172 L N 0.587 121.816 121.223 0.010 0.000 2.056 172 L HA -0.103 4.238 4.340 0.000 0.000 0.207 172 L C 2.217 179.055 176.870 -0.053 0.000 1.078 172 L CA 1.274 56.075 54.840 -0.065 0.000 0.749 172 L CB -0.355 41.572 42.059 -0.220 0.000 0.901 172 L HN -0.015 nan 8.230 nan 0.000 0.433 173 L N -1.345 119.857 121.223 -0.036 0.000 2.056 173 L HA -0.219 4.121 4.340 0.000 0.000 0.207 173 L C 2.491 179.358 176.870 -0.004 0.000 1.078 173 L CA 1.241 56.068 54.840 -0.021 0.000 0.749 173 L CB -0.617 41.437 42.059 -0.010 0.000 0.901 173 L HN 0.297 nan 8.230 nan 0.000 0.433 174 L N -0.731 120.499 121.223 0.011 0.000 2.056 174 L HA -0.213 4.127 4.340 0.000 0.000 0.207 174 L C 2.533 179.413 176.870 0.017 0.000 1.078 174 L CA 0.722 55.573 54.840 0.018 0.000 0.749 174 L CB -0.402 41.678 42.059 0.034 0.000 0.901 174 L HN 0.224 nan 8.230 nan 0.000 0.433 175 L N 0.131 121.366 121.223 0.020 0.000 2.093 175 L HA -0.106 4.234 4.340 0.000 0.000 0.208 175 L C 2.583 179.456 176.870 0.006 0.000 1.085 175 L CA 1.878 56.728 54.840 0.017 0.000 0.755 175 L CB -0.628 41.445 42.059 0.024 0.000 0.904 175 L HN 0.140 nan 8.230 nan 0.000 0.435 176 A N -1.249 121.568 122.820 -0.005 0.000 1.972 176 A HA -0.211 4.109 4.320 0.000 0.000 0.219 176 A C 2.108 179.690 177.584 -0.003 0.000 1.169 176 A CA 1.695 53.726 52.037 -0.009 0.000 0.635 176 A CB -0.439 18.548 19.000 -0.022 0.000 0.810 176 A HN 0.668 nan 8.150 nan 0.000 0.446 177 Q N -1.705 118.095 119.800 0.000 0.000 2.319 177 Q HA 0.300 4.640 4.340 0.000 0.000 0.202 177 Q C 0.943 176.946 176.000 0.005 0.000 0.896 177 Q CA 0.280 56.085 55.803 0.002 0.000 0.942 177 Q CB 0.320 29.060 28.738 0.003 0.000 1.083 177 Q HN 0.815 nan 8.270 nan 0.000 0.510 178 G N 1.738 110.542 108.800 0.007 0.000 2.160 178 G HA2 -0.324 3.636 3.960 0.000 0.000 0.251 178 G HA3 -0.324 3.636 3.960 0.000 0.000 0.251 178 G C 0.532 175.439 174.900 0.011 0.000 1.008 178 G CA 0.651 45.756 45.100 0.009 0.000 0.724 178 G HN 0.330 nan 8.290 nan 0.000 0.514 179 K N -1.031 119.377 120.400 0.013 0.000 2.358 179 K HA 0.386 4.706 4.320 0.000 0.000 0.200 179 K C 2.144 178.757 176.600 0.022 0.000 1.030 179 K CA -0.005 56.290 56.287 0.014 0.000 1.097 179 K CB 0.315 32.821 32.500 0.010 0.000 0.862 179 K HN 0.268 nan 8.250 nan 0.000 0.534 180 L N 1.739 122.979 121.223 0.028 0.000 2.046 180 L HA -0.167 4.173 4.340 0.000 0.000 0.208 180 L C 0.984 177.880 176.870 0.043 0.000 1.077 180 L CA 2.020 56.885 54.840 0.041 0.000 0.747 180 L CB -0.087 41.998 42.059 0.043 0.000 0.896 180 L HN 0.075 nan 8.230 nan 0.000 0.432 181 D N -0.766 119.652 120.400 0.031 0.000 2.269 181 D HA -0.099 4.541 4.640 0.000 0.000 0.208 181 D C 1.695 178.012 176.300 0.029 0.000 0.963 181 D CA 0.835 54.852 54.000 0.029 0.000 0.864 181 D CB 0.049 40.861 40.800 0.020 0.000 0.936 181 D HN 0.424 nan 8.370 nan 0.000 0.505 182 E N 0.080 120.295 120.200 0.025 0.000 2.476 182 E HA 0.238 4.588 4.350 0.000 0.000 0.199 182 E C 0.537 177.147 176.600 0.017 0.000 1.021 182 E CA -0.081 56.330 56.400 0.019 0.000 0.907 182 E CB 0.150 29.857 29.700 0.012 0.000 0.974 182 E HN 0.109 nan 8.360 nan 0.000 0.489 183 A N 1.907 124.742 122.820 0.025 0.000 2.498 183 A HA 0.236 4.556 4.320 0.000 0.000 0.239 183 A C 0.301 177.886 177.584 0.001 0.000 1.068 183 A CA 0.259 52.303 52.037 0.012 0.000 0.766 183 A CB 0.407 19.426 19.000 0.031 0.000 1.003 183 A HN -0.162 nan 8.150 nan 0.000 0.497 184 K N 0.738 121.103 120.400 -0.059 0.000 2.482 184 K HA 0.667 4.988 4.320 0.000 0.000 0.251 184 K C -0.166 176.282 176.600 -0.253 0.000 0.936 184 K CA -0.028 56.196 56.287 -0.105 0.000 0.791 184 K CB 2.251 34.718 32.500 -0.054 0.000 1.213 184 K HN 1.083 nan 8.250 nan 0.000 0.428 185 G N 1.346 109.858 108.800 -0.480 0.000 2.663 185 G HA2 0.530 4.490 3.960 0.000 0.000 0.299 185 G HA3 0.530 4.490 3.960 0.000 0.000 0.299 185 G C -1.679 172.905 174.900 -0.527 0.000 1.372 185 G CA -0.491 44.219 45.100 -0.650 0.000 0.781 185 G HN 0.304 nan 8.290 nan 0.000 0.491 186 Q N -0.404 119.214 119.800 -0.303 0.000 2.353 186 Q HA 0.605 4.945 4.340 0.000 0.000 0.268 186 Q C -0.200 175.924 176.000 0.207 0.000 1.045 186 Q CA -0.611 55.203 55.803 0.018 0.000 0.811 186 Q CB 2.175 30.916 28.738 0.004 0.000 1.305 186 Q HN 0.438 nan 8.270 nan 0.000 0.447 187 S N 2.955 118.855 115.700 0.333 0.000 4.120 187 S HA 0.336 4.806 4.470 0.000 0.000 0.215 187 S C -0.168 174.511 174.600 0.132 0.000 1.347 187 S CA -0.279 58.077 58.200 0.261 0.000 0.889 187 S CB -1.184 62.108 63.200 0.155 0.000 1.585 187 S HN 0.496 nan 8.310 nan 0.000 0.447 188 I N 0.000 120.634 120.570 0.107 0.000 2.984 188 I HA 0.000 4.170 4.170 0.000 0.000 0.288 188 I CA 0.000 61.335 61.300 0.058 0.000 1.566 188 I CB 0.000 38.016 38.000 0.027 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494