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 2hn1_1_A DATA FIRST_RESID 18 DATA SEQUENCE PVFTGEKKVE ETKITAAIYD EKSVEFKELE VGELESVVRS ALALNKKLWI DATA SEQUENCE DVVGVHDESL IAKICEFLGI HPLAAEDILN TAQRVKIEDY DDHLFLVLKI DATA SEQUENCE LLYNETLEID QLSLVLKKNL VATFEEREYW ILDSIRSRLK SGGRMRKLAG DATA SEQUENCE DYLAYTILDA VVDSYFEALL KISDEIEVLE DEVVSGDSTL IGKIHSLKRE DATA SEQUENCE ILAFRNAVWP LRDVLSFFTR VEHELIGEEV KVYYRDVYDH AVRLME 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.322 177.300 0.036 0.000 1.155 18 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 18 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 19 V N 2.536 122.484 119.914 0.058 0.000 2.495 19 V HA 0.641 4.728 4.120 -0.055 0.000 0.298 19 V C -0.556 175.630 176.094 0.154 0.000 1.031 19 V CA -0.689 61.664 62.300 0.089 0.000 0.871 19 V CB 2.068 33.920 31.823 0.049 0.000 0.988 19 V HN 0.472 nan 8.190 nan 0.000 0.432 20 F N 4.574 124.539 119.950 0.026 0.000 2.469 20 F HA 0.796 5.290 4.527 -0.055 0.000 0.332 20 F C 0.159 175.986 175.800 0.046 0.000 1.103 20 F CA -0.234 57.791 58.000 0.041 0.000 0.979 20 F CB 1.851 40.883 39.000 0.053 0.000 1.137 20 F HN 0.571 nan 8.300 nan 0.000 0.463 21 T N 1.526 115.603 114.554 -0.795 0.000 2.912 21 T HA 0.679 4.996 4.350 -0.055 0.000 0.299 21 T C -0.251 173.943 174.700 -0.843 0.000 1.052 21 T CA -0.501 61.157 62.100 -0.736 0.000 0.996 21 T CB 1.133 69.829 68.868 -0.287 0.000 1.070 21 T HN 1.702 nan 8.240 nan 0.000 0.465 22 G N 2.554 111.000 108.800 -0.589 0.000 2.830 22 G HA2 -0.038 3.889 3.960 -0.055 0.000 0.298 22 G HA3 -0.038 3.889 3.960 -0.055 0.000 0.298 22 G C -0.573 174.265 174.900 -0.103 0.000 1.031 22 G CA -0.929 44.008 45.100 -0.272 0.000 1.179 22 G HN 0.923 nan 8.290 nan 0.000 0.527 23 E N 1.554 121.773 120.200 0.033 0.000 2.324 23 E HA 0.398 4.715 4.350 -0.055 0.000 0.271 23 E C 0.358 177.074 176.600 0.194 0.000 1.028 23 E CA -0.027 56.530 56.400 0.262 0.000 0.890 23 E CB 1.786 31.592 29.700 0.178 0.000 1.004 23 E HN 0.548 nan 8.360 nan 0.000 0.431 24 K N 2.740 123.281 120.400 0.235 0.000 3.072 24 K HA 0.042 4.328 4.320 -0.055 0.000 0.216 24 K C -0.014 176.661 176.600 0.126 0.000 1.253 24 K CA 0.005 56.384 56.287 0.153 0.000 0.891 24 K CB 0.160 32.758 32.500 0.163 0.000 1.224 24 K HN 0.490 nan 8.250 nan 0.000 0.570 25 K N -0.382 120.060 120.400 0.069 0.000 2.948 25 K HA 0.022 4.309 4.320 -0.055 0.000 0.182 25 K C 0.808 177.398 176.600 -0.016 0.000 1.750 25 K CA 0.797 57.103 56.287 0.031 0.000 1.390 25 K CB 0.067 32.603 32.500 0.059 0.000 1.986 25 K HN 0.111 nan 8.250 nan 0.000 0.628 26 V N 1.977 121.867 119.914 -0.041 0.000 2.471 26 V HA -0.237 3.850 4.120 -0.055 0.000 0.132 26 V C -0.193 175.862 176.094 -0.064 0.000 0.451 26 V CA 2.308 64.576 62.300 -0.053 0.000 1.274 26 V CB -1.784 30.020 31.823 -0.031 0.000 1.494 26 V HN 0.535 nan 8.190 nan 0.000 1.012 27 E N -1.021 119.133 120.200 -0.076 0.000 2.433 27 E HA 0.726 5.043 4.350 -0.055 0.000 0.273 27 E C -0.356 176.211 176.600 -0.054 0.000 0.950 27 E CA -0.923 55.449 56.400 -0.048 0.000 0.796 27 E CB 1.867 31.563 29.700 -0.008 0.000 1.330 27 E HN 0.305 nan 8.360 nan 0.000 0.455 28 E N 0.229 120.449 120.200 0.033 0.000 2.248 28 E HA 0.308 4.625 4.350 -0.055 0.000 0.272 28 E C -0.892 175.829 176.600 0.201 0.000 1.008 28 E CA -0.334 56.179 56.400 0.188 0.000 0.856 28 E CB 0.969 30.740 29.700 0.119 0.000 1.120 28 E HN 0.240 nan 8.360 nan 0.000 0.397 29 T N 2.600 117.294 114.554 0.233 0.000 2.923 29 T HA 0.067 4.384 4.350 -0.055 0.000 0.304 29 T C -0.158 174.558 174.700 0.026 0.000 1.044 29 T CA 0.426 62.557 62.100 0.052 0.000 1.141 29 T CB -0.151 68.672 68.868 -0.074 0.000 1.023 29 T HN 0.398 nan 8.240 nan 0.000 0.533 30 K N 2.504 122.907 120.400 0.005 0.000 2.675 30 K HA 0.506 4.793 4.320 -0.055 0.000 0.224 30 K C -0.673 175.899 176.600 -0.047 0.000 1.003 30 K CA -0.610 55.666 56.287 -0.017 0.000 1.034 30 K CB 0.495 32.986 32.500 -0.016 0.000 1.218 30 K HN 0.436 nan 8.250 nan 0.000 0.507 31 I N 2.126 122.663 120.570 -0.054 0.000 2.813 31 I HA 0.080 4.217 4.170 -0.055 0.000 0.287 31 I C 0.283 176.339 176.117 -0.101 0.000 1.196 31 I CA 0.533 61.782 61.300 -0.084 0.000 1.421 31 I CB 1.213 39.175 38.000 -0.064 0.000 1.365 31 I HN 0.793 nan 8.210 nan 0.000 0.591 32 T N 4.450 118.914 114.554 -0.150 0.000 3.193 32 T HA 0.699 5.016 4.350 -0.055 0.000 0.332 32 T C -1.433 173.119 174.700 -0.247 0.000 1.208 32 T CA -0.521 61.473 62.100 -0.176 0.000 1.080 32 T CB 1.168 69.922 68.868 -0.189 0.000 1.180 32 T HN 0.782 nan 8.240 nan 0.000 0.469 33 A N 2.752 125.461 122.820 -0.185 0.000 2.414 33 A HA 0.990 5.277 4.320 -0.055 0.000 0.306 33 A C -0.279 177.245 177.584 -0.099 0.000 1.054 33 A CA -0.440 51.498 52.037 -0.164 0.000 0.724 33 A CB 1.588 20.544 19.000 -0.073 0.000 1.267 33 A HN 1.509 nan 8.150 nan 0.000 0.418 34 A N 1.411 124.210 122.820 -0.035 0.000 2.355 34 A HA 0.840 5.126 4.320 -0.055 0.000 0.324 34 A C -0.851 176.887 177.584 0.256 0.000 1.117 34 A CA -0.421 51.688 52.037 0.120 0.000 0.785 34 A CB 0.668 19.763 19.000 0.158 0.000 1.254 34 A HN 0.774 nan 8.150 nan 0.000 0.453 35 I N 1.944 122.668 120.570 0.257 0.000 2.499 35 I HA 0.455 4.592 4.170 -0.055 0.000 0.288 35 I C -1.352 174.944 176.117 0.300 0.000 1.048 35 I CA -0.464 60.951 61.300 0.191 0.000 1.062 35 I CB 1.820 39.858 38.000 0.062 0.000 1.238 35 I HN 0.733 nan 8.210 nan 0.000 0.426 36 Y N 2.772 123.143 120.300 0.118 0.000 2.457 36 Y HA 0.636 5.153 4.550 -0.055 0.000 0.343 36 Y C -1.174 174.778 175.900 0.087 0.000 0.994 36 Y CA -1.105 57.069 58.100 0.124 0.000 1.031 36 Y CB 1.590 40.142 38.460 0.154 0.000 1.246 36 Y HN 0.331 nan 8.280 nan 0.000 0.449 37 D N 5.108 125.592 120.400 0.140 0.000 2.404 37 D HA 0.177 4.784 4.640 -0.055 0.000 0.267 37 D C -0.649 175.705 176.300 0.089 0.000 1.194 37 D CA 0.171 54.203 54.000 0.054 0.000 0.910 37 D CB 0.971 41.785 40.800 0.022 0.000 1.090 37 D HN 0.702 nan 8.370 nan 0.000 0.511 38 E N 0.445 120.709 120.200 0.106 0.000 8.077 38 E HA -0.265 4.052 4.350 -0.055 0.000 0.162 38 E C 1.189 177.851 176.600 0.105 0.000 1.458 38 E CA 0.531 56.986 56.400 0.093 0.000 2.527 38 E CB -0.399 29.331 29.700 0.051 0.000 1.500 38 E HN 0.568 nan 8.360 nan 0.000 0.455 39 K N 0.088 120.529 120.400 0.069 0.000 2.286 39 K HA -0.031 4.256 4.320 -0.055 0.000 0.203 39 K C 0.581 177.226 176.600 0.074 0.000 1.045 39 K CA 1.387 57.711 56.287 0.062 0.000 0.935 39 K CB -0.237 32.284 32.500 0.035 0.000 0.737 39 K HN 0.271 nan 8.250 nan 0.000 0.460 40 S N 1.897 117.640 115.700 0.072 0.000 2.626 40 S HA -0.018 4.419 4.470 -0.055 0.000 0.303 40 S C 1.320 175.981 174.600 0.103 0.000 1.256 40 S CA 0.046 58.288 58.200 0.070 0.000 1.069 40 S CB 1.066 64.298 63.200 0.053 0.000 0.807 40 S HN 0.323 nan 8.310 nan 0.000 0.500 41 V N 0.286 120.259 119.914 0.098 0.000 3.398 41 V HA -0.123 3.964 4.120 -0.055 0.000 0.275 41 V C 0.814 177.019 176.094 0.186 0.000 1.207 41 V CA 0.972 63.363 62.300 0.153 0.000 1.189 41 V CB -1.793 30.103 31.823 0.121 0.000 0.838 41 V HN 0.884 nan 8.190 nan 0.000 0.546 42 E N 1.586 121.854 120.200 0.113 0.000 2.331 42 E HA 0.511 4.827 4.350 -0.055 0.000 0.272 42 E C -0.426 176.280 176.600 0.177 0.000 1.036 42 E CA -0.734 55.669 56.400 0.006 0.000 0.864 42 E CB 0.931 30.621 29.700 -0.018 0.000 1.035 42 E HN 0.568 nan 8.360 nan 0.000 0.408 43 F N 0.212 120.210 119.950 0.079 0.000 2.599 43 F HA 0.353 4.847 4.527 -0.055 0.000 0.367 43 F C -0.546 175.301 175.800 0.078 0.000 1.517 43 F CA -1.238 56.825 58.000 0.105 0.000 1.090 43 F CB 0.196 39.243 39.000 0.078 0.000 1.758 43 F HN 0.301 nan 8.300 nan 0.000 0.550 44 K N 3.049 123.462 120.400 0.022 0.000 2.382 44 K HA 0.107 4.394 4.320 -0.055 0.000 0.286 44 K C -0.194 176.444 176.600 0.063 0.000 1.062 44 K CA 0.306 56.583 56.287 -0.016 0.000 1.000 44 K CB 0.362 32.840 32.500 -0.036 0.000 0.954 44 K HN 0.795 nan 8.250 nan 0.000 0.470 45 E N 5.429 125.665 120.200 0.060 0.000 2.795 45 E HA 0.167 4.484 4.350 -0.055 0.000 0.226 45 E C -0.763 175.835 176.600 -0.002 0.000 1.088 45 E CA -0.457 55.970 56.400 0.044 0.000 0.812 45 E CB 0.546 30.288 29.700 0.071 0.000 1.328 45 E HN 0.366 nan 8.360 nan 0.000 0.410 46 L N 2.681 123.894 121.223 -0.017 0.000 2.313 46 L HA 0.142 4.449 4.340 -0.055 0.000 0.282 46 L C 1.544 178.387 176.870 -0.045 0.000 1.092 46 L CA -0.099 54.723 54.840 -0.029 0.000 0.831 46 L CB 1.092 43.134 42.059 -0.028 0.000 1.159 46 L HN 0.648 nan 8.230 nan 0.000 0.442 47 E N 2.340 122.511 120.200 -0.048 0.000 2.268 47 E HA -0.114 4.203 4.350 -0.055 0.000 0.195 47 E C 0.816 177.387 176.600 -0.049 0.000 0.995 47 E CA 0.329 56.694 56.400 -0.059 0.000 0.836 47 E CB 0.306 29.974 29.700 -0.053 0.000 0.763 47 E HN 0.571 nan 8.360 nan 0.000 0.491 48 V N 0.265 120.156 119.914 -0.039 0.000 2.032 48 V HA 0.241 4.328 4.120 -0.055 0.000 0.233 48 V C 0.335 176.407 176.094 -0.036 0.000 1.578 48 V CA 0.368 62.648 62.300 -0.034 0.000 1.560 48 V CB -0.554 31.252 31.823 -0.029 0.000 1.556 48 V HN 0.134 nan 8.190 nan 0.000 0.496 49 G N 1.368 110.145 108.800 -0.038 0.000 2.415 49 G HA2 0.581 4.508 3.960 -0.055 0.000 0.327 49 G HA3 0.581 4.508 3.960 -0.055 0.000 0.327 49 G C 0.081 174.967 174.900 -0.023 0.000 1.182 49 G CA -0.211 44.868 45.100 -0.034 0.000 0.924 49 G HN 0.486 nan 8.290 nan 0.000 0.470 50 E N 1.431 121.622 120.200 -0.014 0.000 2.475 50 E HA 0.221 4.538 4.350 -0.055 0.000 0.205 50 E C 0.875 177.493 176.600 0.029 0.000 0.822 50 E CA 0.167 56.567 56.400 0.001 0.000 1.240 50 E CB 0.485 30.182 29.700 -0.005 0.000 1.222 50 E HN 0.411 nan 8.360 nan 0.000 0.581 51 L N -0.520 120.720 121.223 0.029 0.000 1.281 51 L HA -0.108 4.199 4.340 -0.055 0.000 0.103 51 L C 1.254 178.089 176.870 -0.058 0.000 1.394 51 L CA 1.098 55.998 54.840 0.100 0.000 1.209 51 L CB -0.562 41.601 42.059 0.174 0.000 2.477 51 L HN 0.122 nan 8.230 nan 0.000 0.465 52 E N -0.933 119.217 120.200 -0.083 0.000 2.170 52 E HA -0.012 4.304 4.350 -0.055 0.000 0.191 52 E C 1.351 177.863 176.600 -0.146 0.000 0.981 52 E CA 1.093 57.391 56.400 -0.171 0.000 0.830 52 E CB -0.116 29.526 29.700 -0.096 0.000 0.775 52 E HN 0.269 nan 8.360 nan 0.000 0.470 53 S N 0.097 115.745 115.700 -0.087 0.000 2.851 53 S HA 0.099 4.536 4.470 -0.055 0.000 0.227 53 S C 0.924 175.482 174.600 -0.071 0.000 0.958 53 S CA 0.254 58.412 58.200 -0.070 0.000 0.990 53 S CB 0.235 63.408 63.200 -0.045 0.000 0.790 53 S HN 0.333 nan 8.310 nan 0.000 0.509 54 V N -0.878 118.975 119.914 -0.103 0.000 3.155 54 V HA 0.166 4.253 4.120 -0.055 0.000 0.225 54 V C 1.583 177.601 176.094 -0.126 0.000 1.462 54 V CA 0.886 63.137 62.300 -0.081 0.000 1.270 54 V CB 0.029 31.837 31.823 -0.025 0.000 1.112 54 V HN 0.270 nan 8.190 nan 0.000 0.479 55 V N 2.736 122.483 119.914 -0.278 0.000 2.255 55 V HA -0.253 3.834 4.120 -0.055 0.000 0.247 55 V C 2.517 178.483 176.094 -0.213 0.000 1.051 55 V CA 3.136 65.217 62.300 -0.365 0.000 1.018 55 V CB -0.450 30.791 31.823 -0.969 0.000 0.641 55 V HN 0.779 nan 8.190 nan 0.000 0.445 56 R N 1.328 121.706 120.500 -0.205 0.000 2.013 56 R HA 0.119 4.426 4.340 -0.055 0.000 0.201 56 R C 1.383 177.630 176.300 -0.088 0.000 1.312 56 R CA 0.865 56.891 56.100 -0.124 0.000 1.076 56 R CB -1.425 28.808 30.300 -0.113 0.000 0.817 56 R HN 0.515 nan 8.270 nan 0.000 0.494 57 S N 0.369 116.021 115.700 -0.080 0.000 2.643 57 S HA 0.391 4.828 4.470 -0.055 0.000 0.329 57 S C 0.526 175.094 174.600 -0.052 0.000 1.193 57 S CA -0.204 57.961 58.200 -0.058 0.000 1.293 57 S CB 0.626 63.794 63.200 -0.053 0.000 1.205 57 S HN 0.743 nan 8.310 nan 0.000 0.550 58 A N 2.008 124.804 122.820 -0.041 0.000 2.417 58 A HA 0.055 4.342 4.320 -0.055 0.000 0.220 58 A C 0.684 178.256 177.584 -0.021 0.000 2.888 58 A CA 0.184 52.204 52.037 -0.028 0.000 1.565 58 A CB -1.194 17.789 19.000 -0.027 0.000 0.163 58 A HN 0.687 nan 8.150 nan 0.000 0.546 59 L N 1.029 122.236 121.223 -0.026 0.000 1.886 59 L HA 0.487 4.794 4.340 -0.055 0.000 0.226 59 L C 1.723 178.584 176.870 -0.016 0.000 1.091 59 L CA 2.810 57.639 54.840 -0.019 0.000 0.799 59 L CB -0.728 41.317 42.059 -0.023 0.000 0.889 59 L HN 1.863 nan 8.230 nan 0.000 0.429 60 A N -0.394 122.415 122.820 -0.018 0.000 1.999 60 A HA -0.161 4.126 4.320 -0.055 0.000 0.261 60 A C 0.290 177.864 177.584 -0.017 0.000 1.316 60 A CA 0.709 52.736 52.037 -0.018 0.000 0.752 60 A CB -2.428 16.560 19.000 -0.021 0.000 1.166 60 A HN 0.645 nan 8.150 nan 0.000 0.311 61 L N -0.189 121.028 121.223 -0.012 0.000 2.679 61 L HA 0.367 4.674 4.340 -0.055 0.000 0.241 61 L C 0.682 177.545 176.870 -0.012 0.000 1.441 61 L CA 1.092 55.926 54.840 -0.009 0.000 1.181 61 L CB -1.679 40.379 42.059 -0.001 0.000 1.451 61 L HN 0.664 nan 8.230 nan 0.000 0.446 62 N N -1.039 117.648 118.700 -0.021 0.000 1.899 62 N HA 0.079 4.786 4.740 -0.055 0.000 0.223 62 N C -0.206 175.281 175.510 -0.039 0.000 1.411 62 N CA -0.587 52.449 53.050 -0.023 0.000 0.737 62 N CB 0.487 38.963 38.487 -0.018 0.000 1.100 62 N HN 0.549 nan 8.380 nan 0.000 0.527 63 K N 0.155 120.521 120.400 -0.056 0.000 2.444 63 K HA 0.521 4.808 4.320 -0.055 0.000 0.252 63 K C -1.257 175.245 176.600 -0.164 0.000 0.993 63 K CA -0.924 55.305 56.287 -0.097 0.000 0.847 63 K CB 2.022 34.478 32.500 -0.073 0.000 1.340 63 K HN -0.155 nan 8.250 nan 0.000 0.446 64 K N 1.355 121.549 120.400 -0.345 0.000 2.240 64 K HA 0.334 4.621 4.320 -0.055 0.000 0.271 64 K C -1.217 175.080 176.600 -0.504 0.000 1.018 64 K CA -0.757 55.192 56.287 -0.563 0.000 0.874 64 K CB 1.075 32.915 32.500 -1.100 0.000 1.098 64 K HN 0.395 nan 8.250 nan 0.000 0.458 65 L N 4.099 125.248 121.223 -0.123 0.000 2.333 65 L HA 0.474 4.781 4.340 -0.055 0.000 0.280 65 L C -1.805 175.252 176.870 0.311 0.000 1.004 65 L CA -0.401 54.497 54.840 0.096 0.000 0.820 65 L CB 0.997 43.094 42.059 0.063 0.000 1.247 65 L HN 0.691 nan 8.230 nan 0.000 0.416 66 W N 8.185 129.598 121.300 0.188 0.000 2.363 66 W HA 0.545 5.172 4.660 -0.055 0.000 0.314 66 W C -1.294 175.271 176.519 0.077 0.000 0.994 66 W CA -1.767 55.671 57.345 0.154 0.000 1.449 66 W CB 0.349 29.922 29.460 0.188 0.000 1.248 66 W HN 0.366 nan 8.180 nan 0.000 0.409 67 I N 6.092 126.818 120.570 0.260 0.000 2.471 67 I HA 0.061 4.198 4.170 -0.055 0.000 0.286 67 I C 0.197 176.279 176.117 -0.058 0.000 1.079 67 I CA 0.428 61.733 61.300 0.008 0.000 1.398 67 I CB 0.708 38.725 38.000 0.028 0.000 1.403 67 I HN 0.251 nan 8.210 nan 0.000 0.530 68 D N 7.029 127.253 120.400 -0.294 0.000 2.469 68 D HA 0.305 4.912 4.640 -0.055 0.000 0.251 68 D C -1.045 175.125 176.300 -0.217 0.000 1.173 68 D CA -0.347 53.502 54.000 -0.252 0.000 0.882 68 D CB 1.523 41.973 40.800 -0.583 0.000 1.129 68 D HN 0.101 nan 8.370 nan 0.000 0.549 69 V N 3.932 123.687 119.914 -0.264 0.000 2.407 69 V HA 0.253 4.340 4.120 -0.055 0.000 0.278 69 V C 0.992 177.067 176.094 -0.032 0.000 1.037 69 V CA -0.648 61.521 62.300 -0.217 0.000 0.900 69 V CB 1.701 33.267 31.823 -0.429 0.000 0.983 69 V HN 0.491 nan 8.190 nan 0.000 0.459 70 V N 3.203 123.122 119.914 0.009 0.000 3.085 70 V HA 0.558 4.645 4.120 -0.055 0.000 0.345 70 V C 0.763 176.909 176.094 0.086 0.000 1.397 70 V CA 0.279 62.622 62.300 0.072 0.000 1.165 70 V CB 0.197 32.037 31.823 0.028 0.000 1.153 70 V HN 0.929 nan 8.190 nan 0.000 0.495 71 G N -0.680 108.168 108.800 0.080 0.000 2.753 71 G HA2 0.519 4.446 3.960 -0.055 0.000 0.295 71 G HA3 0.519 4.446 3.960 -0.055 0.000 0.295 71 G C -0.615 174.278 174.900 -0.011 0.000 1.437 71 G CA -0.212 44.934 45.100 0.077 0.000 1.094 71 G HN -0.082 nan 8.290 nan 0.000 0.540 72 V N 1.700 121.596 119.914 -0.029 0.000 3.253 72 V HA 0.113 4.200 4.120 -0.055 0.000 0.320 72 V C 1.512 177.251 176.094 -0.592 0.000 1.442 72 V CA 0.641 62.862 62.300 -0.131 0.000 1.097 72 V CB -0.959 30.921 31.823 0.095 0.000 1.008 72 V HN 0.956 nan 8.190 nan 0.000 0.463 73 H N -1.320 117.366 119.070 -0.641 0.000 2.428 73 H HA 0.095 4.618 4.556 -0.056 0.000 0.296 73 H C 1.096 175.998 175.328 -0.710 0.000 1.062 73 H CA 1.127 56.479 56.048 -1.160 0.000 1.350 73 H CB -0.005 29.481 29.762 -0.459 0.000 1.403 73 H HN 0.345 nan 8.280 nan 0.000 0.533 74 D N 2.019 121.920 120.400 -0.831 0.000 2.402 74 D HA -0.058 4.549 4.640 -0.055 0.000 0.235 74 D C 0.753 176.911 176.300 -0.236 0.000 1.226 74 D CA -0.003 53.752 54.000 -0.408 0.000 0.918 74 D CB 0.519 41.073 40.800 -0.411 0.000 1.043 74 D HN 0.769 nan 8.370 nan 0.000 0.506 75 E N 1.238 121.365 120.200 -0.121 0.000 2.338 75 E HA -0.124 4.193 4.350 -0.055 0.000 0.197 75 E C 0.956 177.530 176.600 -0.044 0.000 1.007 75 E CA 0.549 56.926 56.400 -0.039 0.000 0.849 75 E CB 0.149 29.883 29.700 0.058 0.000 0.774 75 E HN 0.181 nan 8.360 nan 0.000 0.506 76 S N 1.374 117.045 115.700 -0.048 0.000 2.348 76 S HA 0.002 4.439 4.470 -0.055 0.000 0.219 76 S C 2.041 176.608 174.600 -0.056 0.000 1.033 76 S CA 0.421 58.595 58.200 -0.044 0.000 0.974 76 S CB -0.323 62.862 63.200 -0.025 0.000 0.868 76 S HN 0.131 nan 8.310 nan 0.000 0.459 77 L N 1.379 122.567 121.223 -0.059 0.000 1.956 77 L HA -0.198 4.109 4.340 -0.055 0.000 0.216 77 L C 2.498 179.355 176.870 -0.022 0.000 1.073 77 L CA 1.801 56.618 54.840 -0.038 0.000 0.762 77 L CB -0.711 41.313 42.059 -0.059 0.000 0.889 77 L HN 0.410 nan 8.230 nan 0.000 0.433 78 I N -1.951 118.607 120.570 -0.020 0.000 2.286 78 I HA -0.164 3.973 4.170 -0.055 0.000 0.248 78 I C 2.497 178.589 176.117 -0.041 0.000 1.115 78 I CA 1.637 62.960 61.300 0.038 0.000 1.392 78 I CB -0.882 37.161 38.000 0.072 0.000 1.065 78 I HN 0.095 nan 8.210 nan 0.000 0.418 79 A N 0.611 123.380 122.820 -0.085 0.000 1.948 79 A HA -0.255 4.032 4.320 -0.055 0.000 0.220 79 A C 2.297 179.767 177.584 -0.191 0.000 1.177 79 A CA 2.325 54.284 52.037 -0.129 0.000 0.636 79 A CB -0.668 18.266 19.000 -0.110 0.000 0.815 79 A HN 0.478 nan 8.150 nan 0.000 0.449 80 K N -0.440 119.832 120.400 -0.213 0.000 2.211 80 K HA 0.261 4.548 4.320 -0.055 0.000 0.201 80 K C 1.533 177.875 176.600 -0.430 0.000 1.052 80 K CA 0.632 56.661 56.287 -0.429 0.000 0.973 80 K CB -0.333 31.937 32.500 -0.384 0.000 0.766 80 K HN 0.504 nan 8.250 nan 0.000 0.466 81 I N 0.014 120.527 120.570 -0.096 0.000 2.286 81 I HA -0.362 3.775 4.170 -0.055 0.000 0.248 81 I C 1.888 178.055 176.117 0.083 0.000 1.115 81 I CA 0.815 62.173 61.300 0.097 0.000 1.392 81 I CB -0.268 37.846 38.000 0.190 0.000 1.065 81 I HN 0.167 nan 8.210 nan 0.000 0.418 82 C N 0.616 119.904 119.300 -0.021 0.000 2.453 82 C HA -0.112 4.315 4.460 -0.055 0.000 0.277 82 C C 2.676 177.591 174.990 -0.125 0.000 1.262 82 C CA 0.609 59.581 59.018 -0.077 0.000 1.718 82 C CB -0.945 26.691 27.740 -0.173 0.000 2.031 82 C HN 0.487 nan 8.230 nan 0.000 0.480 83 E N 0.173 120.241 120.200 -0.221 0.000 2.070 83 E HA -0.222 4.095 4.350 -0.055 0.000 0.197 83 E C 1.686 178.230 176.600 -0.094 0.000 1.004 83 E CA 1.465 57.715 56.400 -0.250 0.000 0.805 83 E CB -0.353 29.077 29.700 -0.450 0.000 0.744 83 E HN 0.745 nan 8.360 nan 0.000 0.451 84 F N -0.002 119.934 119.950 -0.023 0.000 2.699 84 F HA -0.003 4.491 4.527 -0.055 0.000 0.298 84 F C 1.703 177.500 175.800 -0.006 0.000 1.154 84 F CA 0.045 58.038 58.000 -0.012 0.000 1.457 84 F CB 0.273 39.272 39.000 -0.002 0.000 1.106 84 F HN -0.026 nan 8.300 nan 0.000 0.585 85 L N -1.049 120.258 121.223 0.140 0.000 2.858 85 L HA 0.376 4.683 4.340 -0.055 0.000 0.251 85 L C 1.456 178.315 176.870 -0.019 0.000 1.149 85 L CA 0.276 55.163 54.840 0.077 0.000 0.955 85 L CB 0.387 42.508 42.059 0.104 0.000 1.289 85 L HN 0.154 nan 8.230 nan 0.000 0.542 86 G N 1.605 110.374 108.800 -0.051 0.000 2.147 86 G HA2 -0.279 3.647 3.960 -0.055 0.000 0.244 86 G HA3 -0.279 3.647 3.960 -0.055 0.000 0.244 86 G C 0.155 174.878 174.900 -0.295 0.000 1.005 86 G CA -0.142 44.893 45.100 -0.108 0.000 0.713 86 G HN 0.306 nan 8.290 nan 0.000 0.515 87 I N 1.348 121.718 120.570 -0.334 0.000 2.347 87 I HA 0.191 4.327 4.170 -0.055 0.000 0.294 87 I C 1.151 177.102 176.117 -0.276 0.000 1.090 87 I CA -0.922 60.087 61.300 -0.485 0.000 1.314 87 I CB 0.235 38.059 38.000 -0.293 0.000 1.423 87 I HN 0.281 nan 8.210 nan 0.000 0.503 88 H N 9.700 128.612 119.070 -0.263 0.000 3.177 88 H HA -0.074 4.449 4.556 -0.055 0.000 0.313 88 H C -1.373 173.758 175.328 -0.329 0.000 0.983 88 H CA -0.177 55.681 56.048 -0.317 0.000 1.358 88 H CB 0.829 30.192 29.762 -0.665 0.000 1.294 88 H HN 0.387 nan 8.280 nan 0.000 0.587 89 P HA -0.255 nan 4.420 nan 0.000 0.215 89 P C 1.734 178.932 177.300 -0.170 0.000 1.163 89 P CA 1.507 64.402 63.100 -0.341 0.000 0.894 89 P CB 0.133 31.605 31.700 -0.379 0.000 0.791 90 L N -1.040 120.194 121.223 0.020 0.000 2.129 90 L HA -0.204 4.103 4.340 -0.055 0.000 0.212 90 L C 2.707 179.587 176.870 0.015 0.000 1.087 90 L CA 1.636 56.538 54.840 0.103 0.000 0.757 90 L CB -1.062 41.147 42.059 0.249 0.000 0.896 90 L HN -0.026 nan 8.230 nan 0.000 0.434 91 A N -0.206 122.520 122.820 -0.157 0.000 1.873 91 A HA -0.113 4.174 4.320 -0.055 0.000 0.215 91 A C 2.554 179.813 177.584 -0.542 0.000 1.186 91 A CA 1.480 53.146 52.037 -0.618 0.000 0.616 91 A CB -0.720 17.667 19.000 -1.021 0.000 0.823 91 A HN 0.375 nan 8.150 nan 0.000 0.442 92 A N 0.951 123.546 122.820 -0.375 0.000 1.940 92 A HA -0.225 4.062 4.320 -0.055 0.000 0.219 92 A C 1.974 179.466 177.584 -0.154 0.000 1.176 92 A CA 1.871 53.735 52.037 -0.289 0.000 0.631 92 A CB -0.701 18.155 19.000 -0.241 0.000 0.814 92 A HN 0.801 nan 8.150 nan 0.000 0.446 93 E N -0.732 119.415 120.200 -0.088 0.000 2.152 93 E HA -0.196 4.121 4.350 -0.055 0.000 0.192 93 E C 0.999 177.626 176.600 0.046 0.000 0.983 93 E CA 1.139 57.533 56.400 -0.009 0.000 0.818 93 E CB -0.397 29.305 29.700 0.004 0.000 0.758 93 E HN 0.433 nan 8.360 nan 0.000 0.467 94 D N 1.337 121.777 120.400 0.067 0.000 2.144 94 D HA -0.056 4.550 4.640 -0.055 0.000 0.200 94 D C 2.040 178.472 176.300 0.219 0.000 0.978 94 D CA 0.785 54.895 54.000 0.184 0.000 0.833 94 D CB -0.117 40.891 40.800 0.347 0.000 0.961 94 D HN 0.284 nan 8.370 nan 0.000 0.470 95 I N 0.264 120.919 120.570 0.142 0.000 2.423 95 I HA -0.223 3.914 4.170 -0.055 0.000 0.254 95 I C 2.084 178.268 176.117 0.111 0.000 1.151 95 I CA 0.674 62.029 61.300 0.092 0.000 1.421 95 I CB -0.043 37.821 38.000 -0.226 0.000 1.079 95 I HN 0.007 nan 8.210 nan 0.000 0.431 96 L N -0.121 121.172 121.223 0.117 0.000 2.249 96 L HA 0.000 4.307 4.340 -0.055 0.000 0.207 96 L C 1.038 178.074 176.870 0.277 0.000 1.090 96 L CA 0.172 55.148 54.840 0.227 0.000 0.802 96 L CB -0.262 41.913 42.059 0.193 0.000 0.947 96 L HN 0.183 nan 8.230 nan 0.000 0.453 97 N N 0.222 119.024 118.700 0.170 0.000 2.549 97 N HA -0.030 4.677 4.740 -0.055 0.000 0.267 97 N C 0.882 176.468 175.510 0.127 0.000 1.182 97 N CA 0.301 53.421 53.050 0.118 0.000 1.019 97 N CB 0.541 39.081 38.487 0.088 0.000 1.380 97 N HN -0.063 nan 8.380 nan 0.000 0.505 98 T N 1.484 116.121 114.554 0.138 0.000 2.946 98 T HA -0.114 4.203 4.350 -0.055 0.000 0.271 98 T C 1.046 175.804 174.700 0.097 0.000 1.104 98 T CA 1.489 63.678 62.100 0.147 0.000 1.114 98 T CB -0.084 68.886 68.868 0.171 0.000 0.867 98 T HN 0.618 nan 8.240 nan 0.000 0.513 99 A N 0.678 123.536 122.820 0.062 0.000 2.577 99 A HA 0.299 4.586 4.320 -0.055 0.000 0.280 99 A C 0.752 178.364 177.584 0.046 0.000 1.331 99 A CA -0.340 51.723 52.037 0.044 0.000 0.935 99 A CB 0.062 19.074 19.000 0.020 0.000 1.082 99 A HN 0.193 nan 8.150 nan 0.000 0.525 100 Q N 0.944 120.782 119.800 0.063 0.000 2.340 100 Q HA 0.216 4.523 4.340 -0.055 0.000 0.249 100 Q C -0.082 175.941 176.000 0.039 0.000 0.957 100 Q CA -0.141 55.698 55.803 0.060 0.000 0.882 100 Q CB 0.686 29.478 28.738 0.090 0.000 1.235 100 Q HN 0.359 nan 8.270 nan 0.000 0.439 101 R N 0.410 120.927 120.500 0.028 0.000 2.679 101 R HA 0.188 4.495 4.340 -0.055 0.000 0.269 101 R C -0.494 175.802 176.300 -0.006 0.000 1.076 101 R CA -0.457 55.649 56.100 0.009 0.000 1.160 101 R CB 0.035 30.337 30.300 0.004 0.000 1.054 101 R HN 0.326 nan 8.270 nan 0.000 0.507 102 V N 4.403 124.306 119.914 -0.018 0.000 2.450 102 V HA 0.077 4.164 4.120 -0.055 0.000 0.281 102 V C 0.843 176.908 176.094 -0.049 0.000 1.019 102 V CA 0.453 62.730 62.300 -0.037 0.000 1.062 102 V CB -0.355 31.449 31.823 -0.032 0.000 0.979 102 V HN 0.674 nan 8.190 nan 0.000 0.477 103 K N 5.600 125.949 120.400 -0.085 0.000 2.522 103 K HA 0.782 5.069 4.320 -0.055 0.000 0.275 103 K C -1.462 175.050 176.600 -0.146 0.000 1.006 103 K CA -0.954 55.282 56.287 -0.084 0.000 0.890 103 K CB 3.023 35.493 32.500 -0.051 0.000 1.475 103 K HN 0.484 nan 8.250 nan 0.000 0.441 104 I N 0.026 120.525 120.570 -0.119 0.000 2.769 104 I HA 0.401 4.538 4.170 -0.055 0.000 0.298 104 I C -1.768 174.261 176.117 -0.147 0.000 1.128 104 I CA -0.433 60.779 61.300 -0.146 0.000 1.031 104 I CB 2.493 40.428 38.000 -0.108 0.000 1.235 104 I HN 0.854 nan 8.210 nan 0.000 0.423 105 E N 4.291 124.384 120.200 -0.179 0.000 2.331 105 E HA 0.288 4.605 4.350 -0.055 0.000 0.275 105 E C -1.838 174.516 176.600 -0.410 0.000 0.895 105 E CA -0.717 55.477 56.400 -0.343 0.000 0.753 105 E CB 1.803 31.193 29.700 -0.518 0.000 1.216 105 E HN 0.416 nan 8.360 nan 0.000 0.434 106 D N 1.815 121.954 120.400 -0.434 0.000 2.274 106 D HA 0.152 4.759 4.640 -0.055 0.000 0.239 106 D C -0.640 175.441 176.300 -0.364 0.000 1.104 106 D CA 0.144 53.963 54.000 -0.302 0.000 0.840 106 D CB 0.615 41.302 40.800 -0.188 0.000 1.100 106 D HN 0.624 nan 8.370 nan 0.000 0.477 107 Y N 1.130 121.268 120.300 -0.269 0.000 2.588 107 Y HA 0.110 4.627 4.550 -0.055 0.000 0.247 107 Y C 0.666 176.418 175.900 -0.247 0.000 1.157 107 Y CA -0.434 57.417 58.100 -0.416 0.000 1.215 107 Y CB 1.192 39.102 38.460 -0.917 0.000 1.245 107 Y HN 0.324 nan 8.280 nan 0.000 0.534 108 D N -0.434 119.990 120.400 0.041 0.000 2.431 108 D HA -0.049 4.558 4.640 -0.055 0.000 0.213 108 D C 0.664 176.991 176.300 0.045 0.000 1.130 108 D CA 0.336 54.337 54.000 0.002 0.000 0.834 108 D CB 0.118 40.919 40.800 0.002 0.000 0.985 108 D HN 0.555 nan 8.370 nan 0.000 0.504 109 D N 0.740 121.208 120.400 0.114 0.000 2.348 109 D HA -0.093 4.514 4.640 -0.055 0.000 0.211 109 D C 0.679 177.143 176.300 0.274 0.000 0.998 109 D CA 0.467 54.575 54.000 0.179 0.000 0.873 109 D CB -0.028 40.895 40.800 0.204 0.000 0.925 109 D HN 0.366 nan 8.370 nan 0.000 0.524 110 H N -1.059 118.103 119.070 0.154 0.000 2.894 110 H HA 0.477 5.000 4.556 -0.055 0.000 0.367 110 H C -1.106 174.345 175.328 0.205 0.000 1.144 110 H CA -1.056 55.099 56.048 0.178 0.000 1.180 110 H CB 0.994 30.873 29.762 0.196 0.000 1.758 110 H HN -0.174 nan 8.280 nan 0.000 0.541 111 L N 3.033 124.373 121.223 0.194 0.000 2.275 111 L HA 0.304 4.611 4.340 -0.055 0.000 0.288 111 L C -0.718 176.317 176.870 0.275 0.000 1.046 111 L CA -0.818 54.094 54.840 0.121 0.000 0.805 111 L CB 0.736 42.836 42.059 0.068 0.000 1.193 111 L HN 0.421 nan 8.230 nan 0.000 0.426 112 F N 5.975 125.963 119.950 0.062 0.000 2.449 112 F HA 0.669 5.163 4.527 -0.054 0.000 0.342 112 F C -0.921 174.910 175.800 0.052 0.000 1.127 112 F CA -1.007 57.076 58.000 0.139 0.000 0.975 112 F CB 1.040 40.203 39.000 0.272 0.000 1.146 112 F HN 0.200 nan 8.300 nan 0.000 0.444 113 L N 5.470 126.366 121.223 -0.545 0.000 2.401 113 L HA 0.854 5.161 4.340 -0.055 0.000 0.266 113 L C -1.480 175.004 176.870 -0.643 0.000 0.991 113 L CA -1.337 53.166 54.840 -0.562 0.000 0.818 113 L CB 1.706 43.630 42.059 -0.224 0.000 1.321 113 L HN 0.272 nan 8.230 nan 0.000 0.413 114 V N 3.702 123.315 119.914 -0.501 0.000 2.398 114 V HA 0.532 4.619 4.120 -0.055 0.000 0.286 114 V C 0.276 176.297 176.094 -0.123 0.000 1.026 114 V CA -0.196 61.942 62.300 -0.271 0.000 0.868 114 V CB 1.570 33.282 31.823 -0.185 0.000 0.982 114 V HN 0.612 nan 8.190 nan 0.000 0.443 115 L N 3.965 125.153 121.223 -0.058 0.000 2.267 115 L HA 0.790 5.096 4.340 -0.055 0.000 0.264 115 L C -0.369 176.516 176.870 0.024 0.000 1.021 115 L CA -1.119 53.715 54.840 -0.010 0.000 0.861 115 L CB 1.918 43.968 42.059 -0.016 0.000 1.443 115 L HN 0.380 nan 8.230 nan 0.000 0.475 116 K N 1.384 121.829 120.400 0.074 0.000 2.498 116 K HA 0.611 4.898 4.320 -0.055 0.000 0.254 116 K C -1.415 175.262 176.600 0.129 0.000 0.933 116 K CA -0.373 55.968 56.287 0.090 0.000 0.806 116 K CB 2.811 35.361 32.500 0.084 0.000 1.301 116 K HN 0.418 nan 8.250 nan 0.000 0.432 117 I N 3.541 124.143 120.570 0.054 0.000 2.433 117 I HA 0.371 4.508 4.170 -0.055 0.000 0.292 117 I C -0.294 175.906 176.117 0.138 0.000 1.001 117 I CA -1.013 60.291 61.300 0.006 0.000 1.119 117 I CB 1.584 39.395 38.000 -0.315 0.000 1.289 117 I HN 0.267 nan 8.210 nan 0.000 0.438 118 L N 7.183 128.524 121.223 0.196 0.000 2.262 118 L HA 0.477 4.784 4.340 -0.055 0.000 0.288 118 L C -0.679 176.349 176.870 0.263 0.000 1.035 118 L CA -0.429 54.552 54.840 0.236 0.000 0.820 118 L CB 0.948 43.191 42.059 0.305 0.000 1.204 118 L HN 0.403 nan 8.230 nan 0.000 0.424 119 L N 4.249 125.609 121.223 0.229 0.000 2.301 119 L HA 0.296 4.603 4.340 -0.055 0.000 0.278 119 L C -0.672 176.295 176.870 0.162 0.000 1.022 119 L CA -0.557 54.429 54.840 0.242 0.000 0.854 119 L CB 0.955 43.163 42.059 0.248 0.000 1.226 119 L HN 0.464 nan 8.230 nan 0.000 0.429 120 Y N 2.423 122.780 120.300 0.095 0.000 2.734 120 Y HA 0.084 4.596 4.550 -0.063 0.000 0.353 120 Y C 0.337 176.270 175.900 0.055 0.000 1.244 120 Y CA -0.090 58.051 58.100 0.068 0.000 1.950 120 Y CB -0.594 37.903 38.460 0.060 0.000 2.028 120 Y HN 0.497 nan 8.280 nan 0.000 0.421 121 N N 2.847 121.594 118.700 0.079 0.000 2.558 121 N HA 0.106 4.813 4.740 -0.055 0.000 0.233 121 N C 0.375 175.895 175.510 0.017 0.000 1.038 121 N CA -0.129 52.952 53.050 0.051 0.000 0.934 121 N CB 0.510 39.016 38.487 0.031 0.000 1.175 121 N HN 0.588 nan 8.380 nan 0.000 0.512 122 E N -0.143 120.081 120.200 0.040 0.000 3.865 122 E HA -0.396 3.921 4.350 -0.055 0.000 0.284 122 E C -0.116 176.481 176.600 -0.005 0.000 1.315 122 E CA 1.910 58.328 56.400 0.030 0.000 1.960 122 E CB -1.614 28.094 29.700 0.013 0.000 1.748 122 E HN 0.497 nan 8.360 nan 0.000 0.299 123 T N 0.863 115.389 114.554 -0.048 0.000 2.918 123 T HA 0.429 4.746 4.350 -0.055 0.000 0.302 123 T C 0.411 174.967 174.700 -0.239 0.000 1.045 123 T CA -0.345 61.687 62.100 -0.114 0.000 1.114 123 T CB 1.283 70.105 68.868 -0.077 0.000 0.965 123 T HN 0.562 nan 8.240 nan 0.000 0.540 124 L N 1.477 122.430 121.223 -0.450 0.000 2.499 124 L HA 0.398 4.705 4.340 -0.055 0.000 0.273 124 L C 0.111 176.836 176.870 -0.242 0.000 1.195 124 L CA 0.321 54.787 54.840 -0.623 0.000 0.882 124 L CB -0.156 41.460 42.059 -0.739 0.000 1.133 124 L HN 0.917 nan 8.230 nan 0.000 0.483 125 E N 4.372 124.492 120.200 -0.133 0.000 2.238 125 E HA 0.624 4.941 4.350 -0.055 0.000 0.267 125 E C -1.460 175.171 176.600 0.051 0.000 0.887 125 E CA -0.474 55.917 56.400 -0.015 0.000 0.769 125 E CB 1.181 30.896 29.700 0.026 0.000 1.187 125 E HN 0.569 nan 8.360 nan 0.000 0.416 126 I N 3.176 123.787 120.570 0.068 0.000 2.355 126 I HA 0.427 4.564 4.170 -0.055 0.000 0.288 126 I C -0.469 175.733 176.117 0.141 0.000 0.999 126 I CA -0.834 60.527 61.300 0.102 0.000 1.163 126 I CB 1.503 39.546 38.000 0.071 0.000 1.316 126 I HN 0.356 nan 8.210 nan 0.000 0.454 127 D N 4.135 124.651 120.400 0.194 0.000 2.326 127 D HA 0.365 4.972 4.640 -0.055 0.000 0.248 127 D C -0.638 175.765 176.300 0.171 0.000 1.001 127 D CA -0.455 53.694 54.000 0.249 0.000 0.961 127 D CB 1.530 42.624 40.800 0.489 0.000 1.183 127 D HN 0.488 nan 8.370 nan 0.000 0.502 128 Q N 0.488 120.404 119.800 0.193 0.000 2.235 128 Q HA 0.575 4.882 4.340 -0.055 0.000 0.256 128 Q C -1.560 174.519 176.000 0.132 0.000 0.951 128 Q CA -0.872 55.015 55.803 0.140 0.000 0.890 128 Q CB 1.323 30.156 28.738 0.158 0.000 1.279 128 Q HN 0.265 nan 8.270 nan 0.000 0.444 129 L N 2.401 123.659 121.223 0.059 0.000 2.485 129 L HA 0.464 4.771 4.340 -0.055 0.000 0.260 129 L C -1.400 175.521 176.870 0.084 0.000 0.998 129 L CA -0.002 54.867 54.840 0.049 0.000 0.883 129 L CB 1.550 43.524 42.059 -0.141 0.000 1.196 129 L HN 0.497 nan 8.230 nan 0.000 0.443 130 S N 4.641 120.460 115.700 0.199 0.000 2.565 130 S HA 0.674 5.111 4.470 -0.055 0.000 0.276 130 S C -0.418 174.351 174.600 0.282 0.000 1.326 130 S CA -0.208 58.121 58.200 0.215 0.000 1.045 130 S CB 0.875 64.279 63.200 0.340 0.000 0.918 130 S HN 0.664 nan 8.310 nan 0.000 0.505 131 L N 3.599 124.937 121.223 0.191 0.000 2.431 131 L HA 0.702 5.009 4.340 -0.055 0.000 0.266 131 L C -1.600 175.452 176.870 0.303 0.000 0.978 131 L CA -0.519 54.454 54.840 0.221 0.000 0.822 131 L CB 1.635 43.736 42.059 0.070 0.000 1.310 131 L HN 0.424 nan 8.230 nan 0.000 0.409 132 V N 5.013 125.146 119.914 0.365 0.000 2.588 132 V HA 0.514 4.601 4.120 -0.055 0.000 0.304 132 V C -0.891 175.372 176.094 0.282 0.000 1.042 132 V CA -0.578 61.961 62.300 0.398 0.000 0.877 132 V CB 1.952 34.053 31.823 0.463 0.000 0.996 132 V HN 0.585 nan 8.190 nan 0.000 0.425 133 L N 5.800 127.180 121.223 0.261 0.000 2.372 133 L HA 0.657 4.963 4.340 -0.055 0.000 0.274 133 L C -0.276 176.727 176.870 0.222 0.000 0.988 133 L CA 0.108 55.066 54.840 0.196 0.000 0.833 133 L CB 1.103 43.245 42.059 0.137 0.000 1.236 133 L HN 0.663 nan 8.230 nan 0.000 0.410 134 K N 2.750 123.268 120.400 0.196 0.000 2.354 134 K HA 0.499 4.786 4.320 -0.055 0.000 0.238 134 K C -0.772 175.905 176.600 0.128 0.000 1.068 134 K CA -1.311 55.085 56.287 0.181 0.000 0.925 134 K CB 0.748 33.348 32.500 0.168 0.000 1.286 134 K HN 0.168 nan 8.250 nan 0.000 0.500 135 K N 2.208 122.672 120.400 0.107 0.000 2.395 135 K HA -0.049 4.238 4.320 -0.055 0.000 0.283 135 K C -0.533 176.109 176.600 0.070 0.000 1.068 135 K CA 0.654 56.988 56.287 0.079 0.000 1.039 135 K CB -0.879 31.660 32.500 0.065 0.000 0.924 135 K HN 0.674 nan 8.250 nan 0.000 0.468 136 N N 2.143 120.884 118.700 0.068 0.000 2.705 136 N HA -0.224 4.483 4.740 -0.055 0.000 0.255 136 N C -1.393 174.156 175.510 0.065 0.000 1.008 136 N CA 0.565 53.648 53.050 0.055 0.000 0.742 136 N CB -0.527 37.973 38.487 0.022 0.000 0.906 136 N HN 0.434 nan 8.380 nan 0.000 0.541 137 L N 0.496 121.780 121.223 0.101 0.000 2.710 137 L HA 0.439 4.746 4.340 -0.055 0.000 0.262 137 L C -1.427 175.539 176.870 0.161 0.000 0.940 137 L CA -0.603 54.313 54.840 0.127 0.000 0.944 137 L CB 1.813 43.941 42.059 0.114 0.000 1.348 137 L HN -0.163 nan 8.230 nan 0.000 0.425 138 V N 4.147 124.178 119.914 0.196 0.000 2.378 138 V HA 0.735 4.822 4.120 -0.055 0.000 0.288 138 V C 0.395 176.658 176.094 0.282 0.000 1.016 138 V CA -0.428 61.983 62.300 0.186 0.000 0.840 138 V CB 1.538 33.400 31.823 0.065 0.000 0.994 138 V HN 0.863 nan 8.190 nan 0.000 0.431 139 A N 3.751 126.736 122.820 0.275 0.000 2.285 139 A HA 0.763 5.050 4.320 -0.055 0.000 0.310 139 A C 0.288 178.069 177.584 0.329 0.000 1.266 139 A CA -0.423 51.791 52.037 0.295 0.000 0.832 139 A CB 0.776 19.977 19.000 0.337 0.000 1.163 139 A HN 0.859 nan 8.150 nan 0.000 0.499 140 T N -0.987 113.728 114.554 0.270 0.000 2.928 140 T HA 0.768 5.085 4.350 -0.055 0.000 0.284 140 T C -0.740 173.994 174.700 0.057 0.000 1.008 140 T CA -0.410 61.862 62.100 0.286 0.000 1.057 140 T CB 0.727 69.809 68.868 0.357 0.000 1.018 140 T HN 0.282 nan 8.240 nan 0.000 0.493 141 F N 0.810 120.895 119.950 0.226 0.000 2.716 141 F HA 0.477 4.970 4.527 -0.056 0.000 0.354 141 F C -0.069 175.868 175.800 0.228 0.000 1.168 141 F CA -0.860 57.265 58.000 0.209 0.000 1.045 141 F CB 1.763 40.880 39.000 0.194 0.000 1.311 141 F HN 0.587 nan 8.300 nan 0.000 0.477 142 E N 1.566 121.999 120.200 0.387 0.000 2.202 142 E HA 0.351 4.668 4.350 -0.055 0.000 0.272 142 E C 0.559 177.426 176.600 0.446 0.000 0.951 142 E CA -0.556 56.150 56.400 0.511 0.000 0.813 142 E CB 1.633 31.804 29.700 0.785 0.000 1.151 142 E HN 0.537 nan 8.360 nan 0.000 0.398 143 E N 1.450 121.964 120.200 0.524 0.000 2.028 143 E HA -0.027 4.290 4.350 -0.055 0.000 0.190 143 E C 0.141 176.861 176.600 0.199 0.000 0.984 143 E CA 1.024 57.639 56.400 0.359 0.000 0.800 143 E CB 0.324 30.256 29.700 0.386 0.000 0.758 143 E HN 0.295 nan 8.360 nan 0.000 0.448 144 R N -0.249 120.278 120.500 0.046 0.000 3.029 144 R HA 0.423 4.730 4.340 -0.055 0.000 0.239 144 R C 0.264 176.185 176.300 -0.631 0.000 1.351 144 R CA -0.639 55.288 56.100 -0.288 0.000 1.052 144 R CB 1.159 31.209 30.300 -0.417 0.000 1.354 144 R HN -0.068 nan 8.270 nan 0.000 0.499 145 E N -0.336 119.545 120.200 -0.532 0.000 3.158 145 E HA 0.170 4.487 4.350 -0.055 0.000 0.260 145 E C -0.832 175.479 176.600 -0.482 0.000 0.630 145 E CA -0.774 55.325 56.400 -0.501 0.000 1.795 145 E CB 0.236 29.831 29.700 -0.175 0.000 1.938 145 E HN 0.449 nan 8.360 nan 0.000 0.442 146 Y N -0.802 119.338 120.300 -0.268 0.000 3.086 146 Y HA -0.271 4.246 4.550 -0.055 0.000 0.214 146 Y C -0.147 175.743 175.900 -0.017 0.000 1.174 146 Y CA 0.486 58.511 58.100 -0.125 0.000 1.167 146 Y CB -1.418 36.971 38.460 -0.119 0.000 1.285 146 Y HN 0.343 nan 8.280 nan 0.000 0.562 147 W N -0.584 120.782 121.300 0.110 0.000 1.663 147 W HA 0.231 4.857 4.660 -0.056 0.000 0.571 147 W C 1.381 177.940 176.519 0.066 0.000 2.004 147 W CA -0.508 56.893 57.345 0.093 0.000 2.260 147 W CB -0.102 29.408 29.460 0.084 0.000 2.488 147 W HN -0.147 nan 8.180 nan 0.000 0.814 148 I N 0.409 121.198 120.570 0.365 0.000 4.018 148 I HA 0.052 4.189 4.170 -0.055 0.000 0.337 148 I C 1.366 177.550 176.117 0.112 0.000 1.327 148 I CA 0.338 61.729 61.300 0.152 0.000 1.100 148 I CB -0.460 37.560 38.000 0.034 0.000 1.025 148 I HN 0.191 nan 8.210 nan 0.000 0.396 149 L N 1.188 122.528 121.223 0.195 0.000 2.549 149 L HA -0.111 4.196 4.340 -0.055 0.000 0.229 149 L C 1.686 178.661 176.870 0.175 0.000 1.158 149 L CA 0.549 55.511 54.840 0.203 0.000 0.842 149 L CB -0.780 41.499 42.059 0.367 0.000 0.952 149 L HN 0.304 nan 8.230 nan 0.000 0.452 150 D N 0.058 120.530 120.400 0.120 0.000 2.116 150 D HA -0.231 4.376 4.640 -0.055 0.000 0.193 150 D C 2.264 178.587 176.300 0.037 0.000 0.998 150 D CA 1.933 55.965 54.000 0.055 0.000 0.836 150 D CB -0.402 40.419 40.800 0.035 0.000 0.951 150 D HN 0.465 nan 8.370 nan 0.000 0.449 151 S N 0.241 115.959 115.700 0.030 0.000 2.436 151 S HA -0.015 4.422 4.470 -0.055 0.000 0.228 151 S C 2.244 176.846 174.600 0.002 0.000 1.014 151 S CA 0.060 58.262 58.200 0.004 0.000 0.950 151 S CB -0.568 62.626 63.200 -0.011 0.000 0.784 151 S HN 0.224 nan 8.310 nan 0.000 0.504 152 I N 1.874 122.461 120.570 0.027 0.000 2.394 152 I HA -0.138 3.999 4.170 -0.055 0.000 0.251 152 I C 2.850 179.042 176.117 0.125 0.000 1.136 152 I CA 0.981 62.295 61.300 0.024 0.000 1.425 152 I CB -0.213 37.761 38.000 -0.043 0.000 1.079 152 I HN 0.240 nan 8.210 nan 0.000 0.425 153 R N 0.353 120.951 120.500 0.163 0.000 2.062 153 R HA -0.091 4.215 4.340 -0.055 0.000 0.231 153 R C 2.420 178.705 176.300 -0.025 0.000 1.136 153 R CA 1.732 57.885 56.100 0.088 0.000 0.948 153 R CB -0.680 29.641 30.300 0.035 0.000 0.845 153 R HN 0.194 nan 8.270 nan 0.000 0.430 154 S N 0.808 116.488 115.700 -0.034 0.000 2.400 154 S HA -0.124 4.313 4.470 -0.055 0.000 0.232 154 S C 1.841 176.390 174.600 -0.085 0.000 1.025 154 S CA 1.292 59.450 58.200 -0.071 0.000 0.993 154 S CB -0.188 62.985 63.200 -0.044 0.000 0.808 154 S HN 0.313 nan 8.310 nan 0.000 0.478 155 R N 0.486 120.951 120.500 -0.058 0.000 2.119 155 R HA 0.186 4.493 4.340 -0.055 0.000 0.222 155 R C 2.070 178.318 176.300 -0.087 0.000 1.088 155 R CA 0.617 56.684 56.100 -0.055 0.000 0.984 155 R CB -0.323 29.960 30.300 -0.028 0.000 0.884 155 R HN 0.339 nan 8.270 nan 0.000 0.447 156 L N 1.260 122.419 121.223 -0.106 0.000 2.217 156 L HA -0.122 4.185 4.340 -0.055 0.000 0.211 156 L C 2.695 179.412 176.870 -0.255 0.000 1.107 156 L CA 0.943 55.691 54.840 -0.155 0.000 0.783 156 L CB -0.286 41.705 42.059 -0.114 0.000 0.919 156 L HN 0.141 nan 8.230 nan 0.000 0.442 157 K N 0.388 120.587 120.400 -0.335 0.000 2.057 157 K HA -0.059 4.228 4.320 -0.055 0.000 0.206 157 K C 0.693 177.066 176.600 -0.378 0.000 1.050 157 K CA 0.772 56.713 56.287 -0.577 0.000 0.935 157 K CB -0.005 32.252 32.500 -0.404 0.000 0.715 157 K HN 0.144 nan 8.250 nan 0.000 0.439 158 S N 0.350 115.936 115.700 -0.190 0.000 2.565 158 S HA 0.327 4.764 4.470 -0.055 0.000 0.274 158 S C 0.155 174.723 174.600 -0.053 0.000 1.309 158 S CA -0.349 57.794 58.200 -0.096 0.000 1.043 158 S CB 1.534 64.698 63.200 -0.061 0.000 0.939 158 S HN 0.392 nan 8.310 nan 0.000 0.504 159 G N 2.110 110.904 108.800 -0.010 0.000 2.778 159 G HA2 0.454 4.381 3.960 -0.055 0.000 0.287 159 G HA3 0.454 4.381 3.960 -0.055 0.000 0.287 159 G C 0.404 175.307 174.900 0.004 0.000 0.747 159 G CA -0.314 44.797 45.100 0.019 0.000 1.961 159 G HN 0.755 nan 8.290 nan 0.000 0.539 160 G N 1.772 110.567 108.800 -0.008 0.000 3.119 160 G HA2 0.460 4.387 3.960 -0.055 0.000 0.206 160 G HA3 0.460 4.387 3.960 -0.055 0.000 0.206 160 G C 1.125 176.000 174.900 -0.041 0.000 1.313 160 G CA -0.626 44.464 45.100 -0.018 0.000 1.010 160 G HN 0.377 nan 8.290 nan 0.000 0.578 161 R N -0.483 119.969 120.500 -0.080 0.000 2.307 161 R HA 0.128 4.435 4.340 -0.055 0.000 0.199 161 R C 1.752 177.866 176.300 -0.309 0.000 1.000 161 R CA 0.392 56.373 56.100 -0.198 0.000 1.023 161 R CB -0.731 29.416 30.300 -0.255 0.000 0.908 161 R HN 0.409 nan 8.270 nan 0.000 0.473 162 M N 1.270 120.794 119.600 -0.127 0.000 2.065 162 M HA -0.082 4.365 4.480 -0.055 0.000 0.259 162 M C 2.156 178.437 176.300 -0.032 0.000 1.071 162 M CA 1.901 57.181 55.300 -0.035 0.000 1.109 162 M CB -0.490 32.091 32.600 -0.031 0.000 1.313 162 M HN 0.205 nan 8.290 nan 0.000 0.408 163 R N -0.164 120.339 120.500 0.006 0.000 2.075 163 R HA -0.103 4.204 4.340 -0.055 0.000 0.232 163 R C 2.097 178.539 176.300 0.237 0.000 1.126 163 R CA 1.114 57.346 56.100 0.220 0.000 0.963 163 R CB -0.193 30.222 30.300 0.191 0.000 0.858 163 R HN 0.424 nan 8.270 nan 0.000 0.435 164 K N 0.272 120.717 120.400 0.075 0.000 2.280 164 K HA -0.043 4.244 4.320 -0.055 0.000 0.202 164 K C 0.537 177.152 176.600 0.026 0.000 1.047 164 K CA 0.725 57.033 56.287 0.034 0.000 0.942 164 K CB -0.001 32.485 32.500 -0.024 0.000 0.739 164 K HN 0.094 nan 8.250 nan 0.000 0.457 165 L N -0.006 121.225 121.223 0.013 0.000 2.330 165 L HA 0.378 4.685 4.340 -0.055 0.000 0.271 165 L C 0.375 177.342 176.870 0.163 0.000 1.013 165 L CA -0.999 53.851 54.840 0.017 0.000 0.816 165 L CB 1.457 43.414 42.059 -0.169 0.000 1.287 165 L HN -0.022 nan 8.230 nan 0.000 0.435 166 A N 1.175 124.083 122.820 0.145 0.000 2.245 166 A HA 0.284 4.571 4.320 -0.055 0.000 0.279 166 A C 1.412 179.132 177.584 0.227 0.000 1.290 166 A CA 0.616 52.746 52.037 0.156 0.000 0.819 166 A CB -0.664 18.400 19.000 0.106 0.000 1.173 166 A HN 0.936 nan 8.150 nan 0.000 0.508 167 G N -0.745 108.161 108.800 0.178 0.000 2.422 167 G HA2 -0.181 3.746 3.960 -0.055 0.000 0.218 167 G HA3 -0.181 3.746 3.960 -0.055 0.000 0.218 167 G C 0.884 175.875 174.900 0.152 0.000 1.140 167 G CA 1.426 46.634 45.100 0.180 0.000 0.775 167 G HN 0.857 nan 8.290 nan 0.000 0.545 168 D N 0.245 120.731 120.400 0.144 0.000 2.133 168 D HA -0.272 4.335 4.640 -0.055 0.000 0.195 168 D C 2.031 178.430 176.300 0.165 0.000 0.997 168 D CA 1.215 55.291 54.000 0.126 0.000 0.840 168 D CB -0.873 39.989 40.800 0.103 0.000 0.947 168 D HN 0.414 nan 8.370 nan 0.000 0.452 169 Y N 0.371 120.734 120.300 0.104 0.000 2.242 169 Y HA -0.073 4.445 4.550 -0.054 0.000 0.291 169 Y C 2.284 178.276 175.900 0.153 0.000 1.137 169 Y CA 1.150 59.348 58.100 0.164 0.000 1.181 169 Y CB -0.321 38.218 38.460 0.131 0.000 0.989 169 Y HN 0.056 nan 8.280 nan 0.000 0.527 170 L N 0.606 121.928 121.223 0.165 0.000 1.994 170 L HA -0.103 4.204 4.340 -0.055 0.000 0.208 170 L C 2.539 179.288 176.870 -0.201 0.000 1.071 170 L CA 2.170 56.978 54.840 -0.052 0.000 0.745 170 L CB -1.286 40.759 42.059 -0.023 0.000 0.892 170 L HN 0.235 nan 8.230 nan 0.000 0.431 171 A N -1.010 121.749 122.820 -0.102 0.000 1.917 171 A HA -0.339 3.948 4.320 -0.055 0.000 0.219 171 A C 2.300 179.811 177.584 -0.121 0.000 1.182 171 A CA 2.178 54.151 52.037 -0.107 0.000 0.633 171 A CB -1.381 17.611 19.000 -0.013 0.000 0.819 171 A HN 0.733 nan 8.150 nan 0.000 0.448 172 Y N 1.347 121.522 120.300 -0.209 0.000 2.097 172 Y HA -0.206 4.310 4.550 -0.056 0.000 0.282 172 Y C 2.475 178.196 175.900 -0.297 0.000 1.152 172 Y CA 2.414 60.367 58.100 -0.246 0.000 1.136 172 Y CB -1.121 37.161 38.460 -0.297 0.000 0.975 172 Y HN 0.270 nan 8.280 nan 0.000 0.498 173 T N 1.688 115.671 114.554 -0.950 0.000 2.759 173 T HA -0.203 4.114 4.350 -0.055 0.000 0.269 173 T C 1.987 176.343 174.700 -0.573 0.000 1.042 173 T CA 2.162 63.705 62.100 -0.927 0.000 1.140 173 T CB -0.521 67.985 68.868 -0.603 0.000 0.864 173 T HN 0.417 nan 8.240 nan 0.000 0.455 174 I N 0.606 120.910 120.570 -0.444 0.000 2.142 174 I HA -0.134 4.003 4.170 -0.055 0.000 0.240 174 I C 2.298 178.243 176.117 -0.287 0.000 1.078 174 I CA 1.216 62.313 61.300 -0.338 0.000 1.343 174 I CB -0.464 37.344 38.000 -0.319 0.000 1.046 174 I HN 0.163 nan 8.210 nan 0.000 0.405 175 L N 0.194 121.265 121.223 -0.254 0.000 2.043 175 L HA -0.294 4.013 4.340 -0.055 0.000 0.212 175 L C 2.385 179.145 176.870 -0.184 0.000 1.075 175 L CA 1.515 56.254 54.840 -0.169 0.000 0.752 175 L CB -0.729 41.283 42.059 -0.080 0.000 0.891 175 L HN 0.384 nan 8.230 nan 0.000 0.432 176 D N -0.052 120.164 120.400 -0.307 0.000 2.144 176 D HA -0.179 4.428 4.640 -0.055 0.000 0.199 176 D C 2.099 178.279 176.300 -0.202 0.000 0.984 176 D CA 1.399 55.241 54.000 -0.263 0.000 0.834 176 D CB 0.353 40.864 40.800 -0.482 0.000 0.955 176 D HN 0.340 nan 8.370 nan 0.000 0.465 177 A N 0.438 123.112 122.820 -0.243 0.000 1.873 177 A HA -0.088 4.199 4.320 -0.055 0.000 0.215 177 A C 2.601 180.057 177.584 -0.214 0.000 1.186 177 A CA 1.225 53.148 52.037 -0.191 0.000 0.616 177 A CB -0.783 18.105 19.000 -0.185 0.000 0.823 177 A HN 0.184 nan 8.150 nan 0.000 0.442 178 V N -0.313 119.438 119.914 -0.271 0.000 2.233 178 V HA -0.262 3.825 4.120 -0.055 0.000 0.247 178 V C 2.561 178.288 176.094 -0.611 0.000 1.050 178 V CA 2.155 64.207 62.300 -0.414 0.000 1.010 178 V CB -0.964 30.652 31.823 -0.345 0.000 0.637 178 V HN 0.350 nan 8.190 nan 0.000 0.444 179 V N 0.163 119.877 119.914 -0.333 0.000 2.392 179 V HA -0.289 3.798 4.120 -0.055 0.000 0.249 179 V C 2.306 178.403 176.094 0.005 0.000 1.059 179 V CA 2.218 64.449 62.300 -0.114 0.000 1.051 179 V CB -0.763 31.128 31.823 0.112 0.000 0.658 179 V HN 0.576 nan 8.190 nan 0.000 0.455 180 D N 0.414 120.825 120.400 0.018 0.000 2.116 180 D HA -0.156 4.451 4.640 -0.055 0.000 0.193 180 D C 2.409 178.777 176.300 0.112 0.000 0.998 180 D CA 1.925 56.007 54.000 0.136 0.000 0.836 180 D CB -0.370 40.443 40.800 0.020 0.000 0.951 180 D HN 0.609 nan 8.370 nan 0.000 0.449 181 S N -0.753 114.895 115.700 -0.088 0.000 2.469 181 S HA -0.170 4.267 4.470 -0.055 0.000 0.238 181 S C 2.032 176.632 174.600 0.001 0.000 0.998 181 S CA 0.559 58.715 58.200 -0.074 0.000 0.957 181 S CB -0.871 62.238 63.200 -0.152 0.000 0.764 181 S HN 0.447 nan 8.310 nan 0.000 0.514 182 Y N -0.145 120.167 120.300 0.021 0.000 2.439 182 Y HA 0.116 4.635 4.550 -0.052 0.000 0.292 182 Y C 1.760 177.578 175.900 -0.137 0.000 1.130 182 Y CA 0.368 58.422 58.100 -0.077 0.000 1.254 182 Y CB -0.292 38.069 38.460 -0.165 0.000 1.000 182 Y HN 0.269 nan 8.280 nan 0.000 0.554 183 F N 0.388 120.415 119.950 0.129 0.000 2.259 183 F HA -0.159 4.336 4.527 -0.053 0.000 0.298 183 F C 2.175 177.986 175.800 0.018 0.000 1.088 183 F CA 0.799 58.832 58.000 0.056 0.000 1.358 183 F CB -0.077 38.941 39.000 0.030 0.000 1.040 183 F HN 0.024 nan 8.300 nan 0.000 0.505 184 E N 0.563 120.871 120.200 0.179 0.000 2.023 184 E HA -0.236 4.081 4.350 -0.055 0.000 0.196 184 E C 2.507 179.093 176.600 -0.024 0.000 1.003 184 E CA 1.330 57.764 56.400 0.057 0.000 0.809 184 E CB -0.912 28.809 29.700 0.035 0.000 0.755 184 E HN 0.355 nan 8.360 nan 0.000 0.449 185 A N 1.730 124.560 122.820 0.017 0.000 1.865 185 A HA -0.200 4.087 4.320 -0.055 0.000 0.217 185 A C 2.308 179.884 177.584 -0.014 0.000 1.191 185 A CA 1.723 53.758 52.037 -0.002 0.000 0.623 185 A CB -0.850 18.264 19.000 0.189 0.000 0.826 185 A HN 0.247 nan 8.150 nan 0.000 0.444 186 L N -0.721 120.507 121.223 0.009 0.000 2.127 186 L HA -0.133 4.174 4.340 -0.055 0.000 0.211 186 L C 2.252 179.117 176.870 -0.007 0.000 1.089 186 L CA 1.769 56.599 54.840 -0.016 0.000 0.757 186 L CB -0.456 41.569 42.059 -0.056 0.000 0.899 186 L HN 0.440 nan 8.230 nan 0.000 0.434 187 L N -0.965 120.259 121.223 0.001 0.000 2.044 187 L HA -0.208 4.099 4.340 -0.055 0.000 0.205 187 L C 2.582 179.424 176.870 -0.047 0.000 1.075 187 L CA 1.472 56.308 54.840 -0.006 0.000 0.747 187 L CB -0.278 41.785 42.059 0.007 0.000 0.903 187 L HN 0.210 nan 8.230 nan 0.000 0.435 188 K N -0.228 120.101 120.400 -0.118 0.000 2.057 188 K HA -0.166 4.121 4.320 -0.055 0.000 0.207 188 K C 2.006 178.573 176.600 -0.057 0.000 1.049 188 K CA 1.476 57.665 56.287 -0.163 0.000 0.931 188 K CB -0.202 32.016 32.500 -0.469 0.000 0.714 188 K HN 0.302 nan 8.250 nan 0.000 0.440 189 I N 0.952 121.513 120.570 -0.016 0.000 2.286 189 I HA -0.284 3.853 4.170 -0.055 0.000 0.248 189 I C 2.063 178.190 176.117 0.015 0.000 1.115 189 I CA 1.110 62.435 61.300 0.042 0.000 1.392 189 I CB -0.153 37.879 38.000 0.054 0.000 1.065 189 I HN 0.084 nan 8.210 nan 0.000 0.418 190 S N 0.432 116.131 115.700 -0.002 0.000 2.383 190 S HA -0.163 4.274 4.470 -0.055 0.000 0.227 190 S C 1.524 176.125 174.600 0.002 0.000 1.026 190 S CA 1.235 59.433 58.200 -0.003 0.000 0.981 190 S CB -0.328 62.870 63.200 -0.004 0.000 0.818 190 S HN 0.456 nan 8.310 nan 0.000 0.472 191 D N 1.651 122.051 120.400 0.001 0.000 2.104 191 D HA -0.112 4.495 4.640 -0.055 0.000 0.194 191 D C 1.979 178.287 176.300 0.013 0.000 0.994 191 D CA 0.914 54.917 54.000 0.005 0.000 0.830 191 D CB -0.390 40.408 40.800 -0.002 0.000 0.959 191 D HN 0.360 nan 8.370 nan 0.000 0.452 192 E N 0.675 120.888 120.200 0.022 0.000 2.070 192 E HA -0.156 4.161 4.350 -0.055 0.000 0.197 192 E C 2.553 179.164 176.600 0.018 0.000 1.004 192 E CA 0.492 56.911 56.400 0.031 0.000 0.805 192 E CB -0.331 29.401 29.700 0.054 0.000 0.744 192 E HN 0.408 nan 8.360 nan 0.000 0.451 193 I N 0.982 121.558 120.570 0.010 0.000 2.142 193 I HA -0.270 3.866 4.170 -0.055 0.000 0.240 193 I C 2.494 178.610 176.117 -0.001 0.000 1.078 193 I CA 1.223 62.521 61.300 -0.004 0.000 1.343 193 I CB -0.245 37.745 38.000 -0.017 0.000 1.046 193 I HN -0.001 nan 8.210 nan 0.000 0.405 194 E N 0.495 120.699 120.200 0.007 0.000 2.097 194 E HA -0.194 4.123 4.350 -0.055 0.000 0.196 194 E C 2.183 178.794 176.600 0.018 0.000 1.000 194 E CA 1.334 57.744 56.400 0.017 0.000 0.804 194 E CB -0.307 29.404 29.700 0.018 0.000 0.740 194 E HN 0.269 nan 8.360 nan 0.000 0.454 195 V N 0.135 120.058 119.914 0.015 0.000 2.358 195 V HA -0.197 3.890 4.120 -0.055 0.000 0.246 195 V C 2.224 178.326 176.094 0.014 0.000 1.047 195 V CA 1.459 63.769 62.300 0.016 0.000 1.035 195 V CB -0.365 31.468 31.823 0.017 0.000 0.658 195 V HN 0.236 nan 8.190 nan 0.000 0.452 196 L N 0.138 121.367 121.223 0.011 0.000 2.044 196 L HA -0.094 4.213 4.340 -0.055 0.000 0.205 196 L C 2.461 179.334 176.870 0.005 0.000 1.075 196 L CA 2.084 56.928 54.840 0.007 0.000 0.747 196 L CB -0.648 41.413 42.059 0.003 0.000 0.903 196 L HN 0.399 nan 8.230 nan 0.000 0.435 197 E N -0.632 119.570 120.200 0.003 0.000 2.097 197 E HA -0.280 4.037 4.350 -0.055 0.000 0.196 197 E C 1.551 178.166 176.600 0.024 0.000 1.000 197 E CA 1.734 58.139 56.400 0.008 0.000 0.804 197 E CB 0.014 29.718 29.700 0.007 0.000 0.740 197 E HN 0.547 nan 8.360 nan 0.000 0.454 198 D N 0.424 120.839 120.400 0.025 0.000 2.088 198 D HA -0.224 4.383 4.640 -0.055 0.000 0.196 198 D C 1.783 178.094 176.300 0.019 0.000 0.983 198 D CA 1.842 55.857 54.000 0.025 0.000 0.846 198 D CB -0.500 40.313 40.800 0.022 0.000 0.992 198 D HN 0.472 nan 8.370 nan 0.000 0.448 199 E N 0.514 120.723 120.200 0.014 0.000 2.455 199 E HA -0.121 4.196 4.350 -0.055 0.000 0.202 199 E C 1.689 178.295 176.600 0.010 0.000 1.045 199 E CA 0.635 57.042 56.400 0.011 0.000 0.872 199 E CB -0.060 29.646 29.700 0.010 0.000 0.792 199 E HN 0.107 nan 8.360 nan 0.000 0.542 200 V N 0.624 120.545 119.914 0.011 0.000 2.300 200 V HA -0.180 3.907 4.120 -0.055 0.000 0.241 200 V C 2.318 178.420 176.094 0.014 0.000 1.034 200 V CA 1.176 63.482 62.300 0.010 0.000 1.021 200 V CB -0.034 31.793 31.823 0.007 0.000 0.662 200 V HN 0.216 nan 8.190 nan 0.000 0.458 201 V N -0.251 119.675 119.914 0.021 0.000 2.229 201 V HA -0.242 3.845 4.120 -0.055 0.000 0.243 201 V C 2.681 178.786 176.094 0.018 0.000 1.042 201 V CA 2.446 64.761 62.300 0.025 0.000 1.000 201 V CB -0.705 31.141 31.823 0.039 0.000 0.637 201 V HN 0.607 nan 8.190 nan 0.000 0.446 202 S N 0.638 116.348 115.700 0.017 0.000 2.462 202 S HA -0.116 4.321 4.470 -0.055 0.000 0.243 202 S C 1.562 176.168 174.600 0.010 0.000 1.003 202 S CA 1.074 59.282 58.200 0.013 0.000 0.970 202 S CB -0.699 62.508 63.200 0.013 0.000 0.762 202 S HN 0.693 nan 8.310 nan 0.000 0.510 203 G N 0.815 109.621 108.800 0.010 0.000 3.263 203 G HA2 0.164 4.091 3.960 -0.055 0.000 0.246 203 G HA3 0.164 4.091 3.960 -0.055 0.000 0.246 203 G C 0.218 175.122 174.900 0.007 0.000 0.982 203 G CA 0.229 45.334 45.100 0.008 0.000 1.897 203 G HN 0.476 nan 8.290 nan 0.000 0.624 204 D N -0.445 119.960 120.400 0.007 0.000 2.673 204 D HA -0.217 4.390 4.640 -0.055 0.000 0.182 204 D C 1.437 177.741 176.300 0.007 0.000 1.212 204 D CA 1.941 55.944 54.000 0.006 0.000 1.088 204 D CB -0.875 39.928 40.800 0.005 0.000 1.101 204 D HN 0.447 nan 8.370 nan 0.000 0.409 205 S N -0.017 115.688 115.700 0.008 0.000 3.697 205 S HA 0.136 4.572 4.470 -0.055 0.000 0.207 205 S C 1.171 175.778 174.600 0.011 0.000 1.459 205 S CA 0.326 58.531 58.200 0.008 0.000 1.122 205 S CB -0.247 62.957 63.200 0.007 0.000 1.311 205 S HN 0.212 nan 8.310 nan 0.000 0.487 206 T N 2.152 116.712 114.554 0.011 0.000 3.098 206 T HA -0.068 4.249 4.350 -0.055 0.000 0.266 206 T C 1.233 175.941 174.700 0.013 0.000 1.145 206 T CA 0.552 62.660 62.100 0.013 0.000 1.092 206 T CB -0.511 68.363 68.868 0.009 0.000 0.908 206 T HN 0.641 nan 8.240 nan 0.000 0.526 207 L N -0.353 120.877 121.223 0.011 0.000 2.869 207 L HA 0.347 4.654 4.340 -0.055 0.000 0.259 207 L C 0.174 177.053 176.870 0.014 0.000 1.162 207 L CA 0.841 55.687 54.840 0.010 0.000 0.975 207 L CB -1.125 40.938 42.059 0.007 0.000 1.217 207 L HN 0.164 nan 8.230 nan 0.000 0.418 208 I N 0.330 120.912 120.570 0.020 0.000 2.750 208 I HA 0.342 4.479 4.170 -0.055 0.000 0.279 208 I C 1.048 177.193 176.117 0.046 0.000 1.206 208 I CA -0.253 61.063 61.300 0.027 0.000 1.101 208 I CB 1.087 39.100 38.000 0.022 0.000 1.431 208 I HN 0.177 nan 8.210 nan 0.000 0.551 209 G N 2.794 111.620 108.800 0.044 0.000 3.314 209 G HA2 0.067 3.994 3.960 -0.055 0.000 0.238 209 G HA3 0.067 3.994 3.960 -0.055 0.000 0.238 209 G C 1.116 176.058 174.900 0.070 0.000 1.184 209 G CA -0.150 44.990 45.100 0.066 0.000 0.806 209 G HN 0.396 nan 8.290 nan 0.000 0.536 210 K N -0.184 120.245 120.400 0.048 0.000 2.305 210 K HA 0.210 4.497 4.320 -0.055 0.000 0.199 210 K C 2.066 178.680 176.600 0.024 0.000 1.047 210 K CA 0.032 56.338 56.287 0.032 0.000 0.976 210 K CB 0.028 32.538 32.500 0.015 0.000 0.765 210 K HN 0.302 nan 8.250 nan 0.000 0.474 211 I N 0.751 121.337 120.570 0.026 0.000 2.163 211 I HA -0.336 3.801 4.170 -0.055 0.000 0.243 211 I C 2.161 178.223 176.117 -0.092 0.000 1.085 211 I CA 1.404 62.684 61.300 -0.033 0.000 1.347 211 I CB -0.237 37.746 38.000 -0.028 0.000 1.044 211 I HN 0.322 nan 8.210 nan 0.000 0.408 212 H N -0.268 118.801 119.070 -0.002 0.000 2.512 212 H HA 0.023 4.570 4.556 -0.016 0.000 0.279 212 H C 2.473 177.802 175.328 0.001 0.000 0.999 212 H CA 1.133 57.181 56.048 -0.000 0.000 1.283 212 H CB 0.263 30.025 29.762 0.000 0.000 1.421 212 H HN 0.321 nan 8.280 nan 0.000 0.554 213 S N 1.059 116.813 115.700 0.090 0.000 2.368 213 S HA -0.127 4.309 4.470 -0.055 0.000 0.225 213 S C 2.219 176.833 174.600 0.023 0.000 1.030 213 S CA 0.777 59.007 58.200 0.051 0.000 0.999 213 S CB -0.327 62.895 63.200 0.036 0.000 0.844 213 S HN 0.164 nan 8.310 nan 0.000 0.459 214 L N 1.933 123.156 121.223 -0.001 0.000 2.027 214 L HA 0.071 4.378 4.340 -0.055 0.000 0.206 214 L C 2.242 179.091 176.870 -0.035 0.000 1.074 214 L CA 1.769 56.595 54.840 -0.023 0.000 0.745 214 L CB -0.552 41.484 42.059 -0.039 0.000 0.898 214 L HN 0.109 nan 8.230 nan 0.000 0.433 215 K N -0.845 119.513 120.400 -0.071 0.000 2.113 215 K HA -0.258 4.029 4.320 -0.055 0.000 0.208 215 K C 2.230 178.814 176.600 -0.025 0.000 1.047 215 K CA 1.771 58.004 56.287 -0.091 0.000 0.928 215 K CB -0.014 32.355 32.500 -0.218 0.000 0.716 215 K HN 0.178 nan 8.250 nan 0.000 0.446 216 R N 0.413 120.920 120.500 0.011 0.000 2.153 216 R HA -0.016 4.291 4.340 -0.055 0.000 0.218 216 R C 1.865 178.189 176.300 0.039 0.000 1.072 216 R CA 1.023 57.144 56.100 0.035 0.000 0.990 216 R CB 0.111 30.441 30.300 0.050 0.000 0.889 216 R HN 0.296 nan 8.270 nan 0.000 0.452 217 E N -0.057 120.162 120.200 0.032 0.000 2.072 217 E HA -0.123 4.194 4.350 -0.055 0.000 0.190 217 E C 1.741 178.384 176.600 0.072 0.000 0.982 217 E CA 1.034 57.463 56.400 0.048 0.000 0.803 217 E CB 0.003 29.717 29.700 0.024 0.000 0.755 217 E HN 0.300 nan 8.360 nan 0.000 0.453 218 I N 0.970 121.559 120.570 0.031 0.000 2.202 218 I HA -0.262 3.874 4.170 -0.055 0.000 0.242 218 I C 2.278 178.451 176.117 0.093 0.000 1.091 218 I CA 0.987 62.308 61.300 0.035 0.000 1.368 218 I CB -0.195 37.791 38.000 -0.023 0.000 1.058 218 I HN 0.103 nan 8.210 nan 0.000 0.410 219 L N 0.546 121.800 121.223 0.051 0.000 2.141 219 L HA -0.144 4.163 4.340 -0.055 0.000 0.209 219 L C 2.825 179.736 176.870 0.068 0.000 1.094 219 L CA 1.079 55.943 54.840 0.041 0.000 0.763 219 L CB -0.771 41.295 42.059 0.011 0.000 0.908 219 L HN 0.226 nan 8.230 nan 0.000 0.437 220 A N -0.145 122.726 122.820 0.086 0.000 1.930 220 A HA -0.233 4.054 4.320 -0.055 0.000 0.217 220 A C 2.165 179.816 177.584 0.112 0.000 1.175 220 A CA 1.255 53.342 52.037 0.084 0.000 0.627 220 A CB -0.698 18.349 19.000 0.080 0.000 0.815 220 A HN 0.366 nan 8.150 nan 0.000 0.443 221 F N 0.397 120.358 119.950 0.018 0.000 2.113 221 F HA -0.134 4.367 4.527 -0.044 0.000 0.297 221 F C 2.394 178.225 175.800 0.052 0.000 1.103 221 F CA 1.993 60.011 58.000 0.030 0.000 1.248 221 F CB -0.188 38.824 39.000 0.021 0.000 0.999 221 F HN 0.221 nan 8.300 nan 0.000 0.475 222 R N 0.563 121.210 120.500 0.245 0.000 2.094 222 R HA -0.219 4.088 4.340 -0.055 0.000 0.239 222 R C 2.045 178.416 176.300 0.117 0.000 1.137 222 R CA 2.192 58.390 56.100 0.163 0.000 0.943 222 R CB -0.515 29.813 30.300 0.046 0.000 0.850 222 R HN 0.283 nan 8.270 nan 0.000 0.433 223 N N 0.352 119.090 118.700 0.063 0.000 2.223 223 N HA -0.167 4.540 4.740 -0.055 0.000 0.185 223 N C 1.567 177.100 175.510 0.039 0.000 1.016 223 N CA 1.486 54.573 53.050 0.061 0.000 0.863 223 N CB -0.305 38.203 38.487 0.034 0.000 0.983 223 N HN 0.385 nan 8.380 nan 0.000 0.429 224 A N 0.525 123.324 122.820 -0.036 0.000 1.872 224 A HA 0.011 4.298 4.320 -0.055 0.000 0.214 224 A C 2.388 179.893 177.584 -0.132 0.000 1.187 224 A CA 1.201 53.175 52.037 -0.106 0.000 0.614 224 A CB -0.392 18.490 19.000 -0.196 0.000 0.826 224 A HN 0.121 nan 8.150 nan 0.000 0.442 225 V N -3.016 116.774 119.914 -0.206 0.000 3.307 225 V HA -0.061 4.026 4.120 -0.055 0.000 0.253 225 V C 1.928 178.019 176.094 -0.005 0.000 1.149 225 V CA 0.565 62.747 62.300 -0.197 0.000 1.112 225 V CB -0.535 31.013 31.823 -0.459 0.000 0.777 225 V HN 0.766 nan 8.190 nan 0.000 0.464 226 W N 2.506 123.755 121.300 -0.084 0.000 2.354 226 W HA -0.092 4.539 4.660 -0.047 0.000 0.315 226 W C -0.559 175.945 176.519 -0.025 0.000 1.206 226 W CA 1.915 59.239 57.345 -0.036 0.000 1.290 226 W CB -1.401 28.047 29.460 -0.019 0.000 1.152 226 W HN 0.263 nan 8.180 nan 0.000 0.489 227 P HA -0.120 nan 4.420 nan 0.000 0.242 227 P C 1.807 179.051 177.300 -0.092 0.000 1.197 227 P CA 0.861 63.921 63.100 -0.067 0.000 0.765 227 P CB -0.264 31.475 31.700 0.064 0.000 0.936 228 L N 0.267 121.442 121.223 -0.080 0.000 2.023 228 L HA -0.064 4.243 4.340 -0.055 0.000 0.205 228 L C 2.327 179.187 176.870 -0.016 0.000 1.073 228 L CA 1.754 56.571 54.840 -0.038 0.000 0.745 228 L CB -0.748 41.283 42.059 -0.048 0.000 0.900 228 L HN -0.074 nan 8.230 nan 0.000 0.435 229 R N -0.036 120.422 120.500 -0.071 0.000 2.133 229 R HA -0.268 4.039 4.340 -0.055 0.000 0.247 229 R C 2.043 178.394 176.300 0.084 0.000 1.151 229 R CA 2.226 58.311 56.100 -0.025 0.000 0.971 229 R CB -0.341 29.869 30.300 -0.150 0.000 0.866 229 R HN 0.489 nan 8.270 nan 0.000 0.447 230 D N -0.442 119.936 120.400 -0.036 0.000 2.097 230 D HA -0.113 4.494 4.640 -0.055 0.000 0.197 230 D C 1.837 178.164 176.300 0.045 0.000 0.984 230 D CA 1.227 55.213 54.000 -0.023 0.000 0.826 230 D CB -0.049 40.680 40.800 -0.118 0.000 0.973 230 D HN 0.133 nan 8.370 nan 0.000 0.460 231 V N 0.824 120.765 119.914 0.046 0.000 2.295 231 V HA -0.211 3.876 4.120 -0.055 0.000 0.246 231 V C 2.751 178.975 176.094 0.217 0.000 1.049 231 V CA 1.269 63.614 62.300 0.075 0.000 1.024 231 V CB -0.427 31.436 31.823 0.066 0.000 0.648 231 V HN 0.285 nan 8.190 nan 0.000 0.447 232 L N 0.612 122.007 121.223 0.288 0.000 2.291 232 L HA -0.090 4.216 4.340 -0.055 0.000 0.214 232 L C 2.538 179.641 176.870 0.388 0.000 1.120 232 L CA 1.520 56.626 54.840 0.443 0.000 0.799 232 L CB -0.592 41.701 42.059 0.391 0.000 0.925 232 L HN 0.548 nan 8.230 nan 0.000 0.446 233 S N -0.689 115.143 115.700 0.219 0.000 2.489 233 S HA -0.151 4.286 4.470 -0.055 0.000 0.228 233 S C 1.872 176.432 174.600 -0.067 0.000 0.995 233 S CA 0.122 58.271 58.200 -0.085 0.000 0.934 233 S CB -0.584 62.540 63.200 -0.126 0.000 0.771 233 S HN 0.384 nan 8.310 nan 0.000 0.522 234 F N 2.176 122.029 119.950 -0.160 0.000 2.065 234 F HA -0.080 4.414 4.527 -0.056 0.000 0.298 234 F C 1.642 177.223 175.800 -0.365 0.000 1.112 234 F CA 1.760 59.571 58.000 -0.315 0.000 1.212 234 F CB -0.511 38.195 39.000 -0.489 0.000 0.975 234 F HN 0.213 nan 8.300 nan 0.000 0.476 235 F N -0.566 119.372 119.950 -0.019 0.000 2.269 235 F HA -0.172 4.322 4.527 -0.056 0.000 0.301 235 F C 2.602 178.246 175.800 -0.261 0.000 1.082 235 F CA 1.590 59.427 58.000 -0.272 0.000 1.360 235 F CB -1.401 37.192 39.000 -0.679 0.000 1.041 235 F HN -0.099 nan 8.300 nan 0.000 0.512 236 T N -0.106 114.424 114.554 -0.040 0.000 2.942 236 T HA -0.059 4.258 4.350 -0.055 0.000 0.265 236 T C 1.398 175.990 174.700 -0.180 0.000 1.062 236 T CA 0.894 62.922 62.100 -0.120 0.000 1.139 236 T CB -0.077 68.630 68.868 -0.268 0.000 0.883 236 T HN 0.298 nan 8.240 nan 0.000 0.468 237 R N 0.062 120.417 120.500 -0.243 0.000 2.617 237 R HA 0.444 4.751 4.340 -0.055 0.000 0.432 237 R C -1.323 174.790 176.300 -0.311 0.000 1.018 237 R CA -0.237 55.719 56.100 -0.240 0.000 1.077 237 R CB 0.064 30.232 30.300 -0.219 0.000 1.394 237 R HN 0.098 nan 8.270 nan 0.000 0.608 238 V N 1.381 121.050 119.914 -0.410 0.000 2.525 238 V HA 0.229 4.316 4.120 -0.055 0.000 0.299 238 V C -0.185 175.722 176.094 -0.311 0.000 1.034 238 V CA -0.832 61.169 62.300 -0.498 0.000 0.863 238 V CB 2.233 33.405 31.823 -1.085 0.000 0.999 238 V HN 0.223 nan 8.190 nan 0.000 0.423 239 E N 3.408 123.491 120.200 -0.194 0.000 2.351 239 E HA 0.260 4.577 4.350 -0.055 0.000 0.266 239 E C -0.778 175.794 176.600 -0.046 0.000 1.031 239 E CA 0.423 56.762 56.400 -0.102 0.000 0.911 239 E CB 0.527 30.173 29.700 -0.090 0.000 0.986 239 E HN 0.750 nan 8.360 nan 0.000 0.446 240 H N 1.291 120.300 119.070 -0.101 0.000 3.026 240 H HA 0.121 4.644 4.556 -0.055 0.000 0.352 240 H C -0.819 174.502 175.328 -0.012 0.000 1.090 240 H CA -0.562 55.455 56.048 -0.052 0.000 1.268 240 H CB 0.962 30.701 29.762 -0.037 0.000 1.816 240 H HN 0.215 nan 8.280 nan 0.000 0.518 241 E N 6.498 126.633 120.200 -0.109 0.000 1.852 241 E HA 0.112 4.429 4.350 -0.055 0.000 0.276 241 E C 0.163 176.880 176.600 0.195 0.000 1.163 241 E CA 0.247 56.655 56.400 0.013 0.000 1.117 241 E CB 0.395 30.053 29.700 -0.070 0.000 1.124 241 E HN 0.627 nan 8.360 nan 0.000 0.458 242 L N 0.643 122.030 121.223 0.273 0.000 3.727 242 L HA 0.114 4.421 4.340 -0.055 0.000 0.408 242 L C -0.304 176.673 176.870 0.178 0.000 0.948 242 L CA 0.117 55.102 54.840 0.242 0.000 1.783 242 L CB 0.368 42.602 42.059 0.292 0.000 2.507 242 L HN 0.200 nan 8.230 nan 0.000 0.572 243 I N 0.839 121.515 120.570 0.176 0.000 2.355 243 I HA 0.493 4.630 4.170 -0.055 0.000 0.288 243 I C 0.798 176.991 176.117 0.126 0.000 0.999 243 I CA -0.267 61.123 61.300 0.151 0.000 1.163 243 I CB 1.435 39.498 38.000 0.106 0.000 1.316 243 I HN -0.058 nan 8.210 nan 0.000 0.454 244 G N 3.774 112.650 108.800 0.127 0.000 2.483 244 G HA2 0.140 4.067 3.960 -0.055 0.000 0.248 244 G HA3 0.140 4.067 3.960 -0.055 0.000 0.248 244 G C 0.248 175.206 174.900 0.097 0.000 1.248 244 G CA -0.415 44.744 45.100 0.098 0.000 0.838 244 G HN 0.601 nan 8.290 nan 0.000 0.566 245 E N 0.278 120.518 120.200 0.067 0.000 2.860 245 E HA 0.002 4.319 4.350 -0.055 0.000 0.318 245 E C 0.777 177.413 176.600 0.059 0.000 1.481 245 E CA 0.295 56.727 56.400 0.054 0.000 1.613 245 E CB 0.183 29.900 29.700 0.029 0.000 1.279 245 E HN 0.865 nan 8.360 nan 0.000 0.489 246 E N -0.415 119.840 120.200 0.091 0.000 2.537 246 E HA -0.050 4.267 4.350 -0.055 0.000 0.191 246 E C 0.873 177.574 176.600 0.168 0.000 0.987 246 E CA 0.128 56.588 56.400 0.099 0.000 1.607 246 E CB 0.161 29.917 29.700 0.094 0.000 2.499 246 E HN 0.143 nan 8.360 nan 0.000 1.073 247 V N 1.712 121.760 119.914 0.222 0.000 3.506 247 V HA 0.056 4.143 4.120 -0.055 0.000 0.263 247 V C 1.735 178.057 176.094 0.380 0.000 1.203 247 V CA 0.667 63.183 62.300 0.360 0.000 1.133 247 V CB -0.046 31.947 31.823 0.283 0.000 0.802 247 V HN 0.108 nan 8.190 nan 0.000 0.459 248 K N 0.340 120.892 120.400 0.253 0.000 2.074 248 K HA -0.167 4.119 4.320 -0.055 0.000 0.209 248 K C 2.014 178.691 176.600 0.130 0.000 1.048 248 K CA 1.782 58.190 56.287 0.202 0.000 0.926 248 K CB -0.962 31.592 32.500 0.089 0.000 0.713 248 K HN 0.500 nan 8.250 nan 0.000 0.444 249 V N 0.671 120.590 119.914 0.009 0.000 2.250 249 V HA -0.308 3.778 4.120 -0.055 0.000 0.250 249 V C 2.232 178.212 176.094 -0.189 0.000 1.060 249 V CA 2.035 64.239 62.300 -0.160 0.000 1.030 249 V CB -1.001 30.592 31.823 -0.384 0.000 0.643 249 V HN 0.189 nan 8.190 nan 0.000 0.445 250 Y N -1.416 118.863 120.300 -0.034 0.000 2.181 250 Y HA -0.199 4.317 4.550 -0.056 0.000 0.288 250 Y C 2.479 178.260 175.900 -0.199 0.000 1.146 250 Y CA 2.087 60.096 58.100 -0.152 0.000 1.164 250 Y CB -0.686 37.627 38.460 -0.245 0.000 0.982 250 Y HN 0.150 nan 8.280 nan 0.000 0.515 251 Y N -0.398 119.937 120.300 0.057 0.000 2.145 251 Y HA -0.272 4.244 4.550 -0.056 0.000 0.286 251 Y C 2.733 178.647 175.900 0.023 0.000 1.145 251 Y CA 1.581 59.672 58.100 -0.014 0.000 1.148 251 Y CB -0.373 38.081 38.460 -0.010 0.000 0.981 251 Y HN -0.055 nan 8.280 nan 0.000 0.507 252 R N 0.411 121.015 120.500 0.173 0.000 2.117 252 R HA -0.247 4.060 4.340 -0.055 0.000 0.243 252 R C 1.734 178.113 176.300 0.133 0.000 1.143 252 R CA 2.130 58.305 56.100 0.126 0.000 0.968 252 R CB -0.399 29.933 30.300 0.053 0.000 0.863 252 R HN 0.387 nan 8.270 nan 0.000 0.444 253 D N -0.885 119.524 120.400 0.015 0.000 2.123 253 D HA -0.111 4.495 4.640 -0.055 0.000 0.200 253 D C 1.810 177.932 176.300 -0.297 0.000 0.976 253 D CA 1.378 55.324 54.000 -0.089 0.000 0.831 253 D CB 0.239 40.957 40.800 -0.135 0.000 0.974 253 D HN 0.110 nan 8.370 nan 0.000 0.469 254 V N 0.173 119.928 119.914 -0.265 0.000 2.343 254 V HA -0.237 3.850 4.120 -0.055 0.000 0.247 254 V C 2.211 178.286 176.094 -0.031 0.000 1.051 254 V CA 1.784 63.922 62.300 -0.268 0.000 1.036 254 V CB -1.275 30.467 31.823 -0.134 0.000 0.654 254 V HN 0.270 nan 8.190 nan 0.000 0.451 255 Y N 2.148 122.432 120.300 -0.025 0.000 2.069 255 Y HA -0.323 4.196 4.550 -0.053 0.000 0.278 255 Y C 2.353 178.277 175.900 0.039 0.000 1.175 255 Y CA 2.285 60.403 58.100 0.029 0.000 1.134 255 Y CB -0.551 37.940 38.460 0.053 0.000 0.965 255 Y HN 0.305 nan 8.280 nan 0.000 0.498 256 D N -0.927 119.507 120.400 0.056 0.000 2.104 256 D HA -0.212 4.395 4.640 -0.055 0.000 0.194 256 D C 2.113 178.457 176.300 0.073 0.000 0.994 256 D CA 2.107 56.126 54.000 0.032 0.000 0.830 256 D CB -0.790 40.100 40.800 0.149 0.000 0.959 256 D HN 0.633 nan 8.370 nan 0.000 0.452 257 H N 0.326 119.368 119.070 -0.047 0.000 2.352 257 H HA -0.078 4.444 4.556 -0.056 0.000 0.299 257 H C 2.066 177.353 175.328 -0.068 0.000 1.097 257 H CA 0.942 56.965 56.048 -0.040 0.000 1.311 257 H CB 0.106 29.858 29.762 -0.016 0.000 1.377 257 H HN 0.120 nan 8.280 nan 0.000 0.504 258 A N 0.830 123.668 122.820 0.030 0.000 1.902 258 A HA -0.124 4.163 4.320 -0.055 0.000 0.217 258 A C 2.698 180.203 177.584 -0.131 0.000 1.181 258 A CA 1.379 53.380 52.037 -0.059 0.000 0.623 258 A CB -0.807 18.138 19.000 -0.093 0.000 0.818 258 A HN 0.195 nan 8.150 nan 0.000 0.443 259 V N -0.056 119.708 119.914 -0.250 0.000 2.332 259 V HA -0.293 3.794 4.120 -0.055 0.000 0.248 259 V C 2.648 178.676 176.094 -0.109 0.000 1.055 259 V CA 2.400 64.550 62.300 -0.249 0.000 1.038 259 V CB -0.781 30.842 31.823 -0.332 0.000 0.651 259 V HN 0.545 nan 8.190 nan 0.000 0.450 260 R N -0.760 119.701 120.500 -0.066 0.000 2.148 260 R HA -0.002 4.305 4.340 -0.055 0.000 0.223 260 R C 2.282 178.578 176.300 -0.007 0.000 1.088 260 R CA 0.856 56.937 56.100 -0.031 0.000 0.985 260 R CB -0.371 29.911 30.300 -0.030 0.000 0.880 260 R HN 0.405 nan 8.270 nan 0.000 0.451 261 L N 0.104 121.335 121.223 0.013 0.000 2.034 261 L HA -0.214 4.092 4.340 -0.055 0.000 0.217 261 L C 1.325 178.245 176.870 0.083 0.000 1.077 261 L CA 1.273 56.154 54.840 0.068 0.000 0.769 261 L CB -0.084 42.037 42.059 0.103 0.000 0.890 261 L HN 0.252 nan 8.230 nan 0.000 0.435 262 M N -0.515 119.122 119.600 0.063 0.000 3.076 262 M HA 0.266 4.713 4.480 -0.055 0.000 0.296 262 M C -0.230 176.086 176.300 0.027 0.000 1.185 262 M CA 0.325 55.667 55.300 0.070 0.000 0.932 262 M CB 0.370 33.036 32.600 0.109 0.000 1.288 262 M HN 0.172 nan 8.290 nan 0.000 0.536 263 E N 0.000 120.206 120.200 0.010 0.000 2.725 263 E HA 0.000 4.317 4.350 -0.055 0.000 0.291 263 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 263 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 263 E HN 0.000 nan 8.360 nan 0.000 0.440