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 3cin_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMVKVLILGQ GYVASTFVAG LEKLRKGEIE PYGVPLAREL PIGFEDIKIV DATA SEQUENCE GSYDVDRAKI GKKLSEVVKQ YWNDVDSLTS DPEIRKGVHL GSVRNLPIEA DATA SEQUENCE EGLEDSMTLK EAVDTLVKEW TELDPDVIVN TCTTEAFVPF GNKEDLLKAI DATA SEQUENCE ENNDKERLTA TQVYAYAAAL YANKRGGAAF VNVIPTFIAN DPAFVELAKE DATA SEQUENCE NNLVVFGDDG ATGATPFTAD VLSHLAQRNR YVKDVAQFNI GGNMDFLALT DATA SEQUENCE DDGKNKSKEF TKSSIVKDIL GYDAPHYIKP TGYLEPLGDK KFIAIHIEYV DATA SEQUENCE SFNGATDELM INGRINDSPA LGGLLVDLVR LGKIALDRKE FGTVYPVNAF DATA SEQUENCE YMKNPGPAEE KNIPRIIAYE KMRIWAGLKP KW 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.322 175.328 -0.009 0.000 0.993 0 H CA 0.000 56.039 56.048 -0.016 0.000 1.023 0 H CB 0.000 29.745 29.762 -0.028 0.000 1.292 1 M N 2.370 122.012 119.600 0.071 0.000 2.662 1 M HA 0.711 5.192 4.480 0.002 0.000 0.310 1 M C -1.576 174.757 176.300 0.056 0.000 1.204 1 M CA -1.123 54.209 55.300 0.055 0.000 0.891 1 M CB 2.307 34.926 32.600 0.031 0.000 1.732 1 M HN 0.237 nan 8.290 nan 0.000 0.467 2 V N 4.072 124.021 119.914 0.058 0.000 2.569 2 V HA 0.514 4.636 4.120 0.002 0.000 0.301 2 V C -1.408 174.719 176.094 0.055 0.000 1.044 2 V CA -0.578 61.759 62.300 0.061 0.000 0.874 2 V CB 2.197 34.067 31.823 0.078 0.000 1.002 2 V HN 0.907 nan 8.190 nan 0.000 0.424 3 K N 5.157 125.585 120.400 0.046 0.000 2.183 3 K HA 0.747 5.069 4.320 0.002 0.000 0.274 3 K C -1.148 175.468 176.600 0.026 0.000 1.009 3 K CA -0.545 55.765 56.287 0.038 0.000 0.888 3 K CB 2.109 34.632 32.500 0.038 0.000 1.078 3 K HN 0.516 nan 8.250 nan 0.000 0.459 4 V N 4.186 124.114 119.914 0.024 0.000 2.540 4 V HA 0.368 4.489 4.120 0.002 0.000 0.302 4 V C -0.970 175.104 176.094 -0.034 0.000 1.035 4 V CA -1.027 61.278 62.300 0.009 0.000 0.873 4 V CB 1.676 33.563 31.823 0.108 0.000 0.992 4 V HN 0.557 nan 8.190 nan 0.000 0.428 5 L N 5.852 126.995 121.223 -0.133 0.000 2.322 5 L HA 0.694 5.035 4.340 0.002 0.000 0.281 5 L C -0.692 176.059 176.870 -0.198 0.000 1.014 5 L CA 0.087 54.811 54.840 -0.193 0.000 0.815 5 L CB 1.428 43.231 42.059 -0.427 0.000 1.247 5 L HN 0.556 nan 8.230 nan 0.000 0.421 6 I N 5.609 126.119 120.570 -0.099 0.000 2.377 6 I HA 0.350 4.522 4.170 0.002 0.000 0.293 6 I C -0.803 175.256 176.117 -0.098 0.000 0.987 6 I CA -0.526 60.715 61.300 -0.098 0.000 1.185 6 I CB 1.516 39.521 38.000 0.008 0.000 1.341 6 I HN 0.444 nan 8.210 nan 0.000 0.455 7 L N 6.102 127.213 121.223 -0.186 0.000 2.276 7 L HA 0.666 5.007 4.340 0.002 0.000 0.286 7 L C 0.218 177.044 176.870 -0.073 0.000 1.024 7 L CA -0.560 54.164 54.840 -0.192 0.000 0.826 7 L CB 1.214 43.002 42.059 -0.452 0.000 1.211 7 L HN 0.905 nan 8.230 nan 0.000 0.422 8 G N 2.431 111.246 108.800 0.025 0.000 2.826 8 G HA2 -0.161 3.800 3.960 0.002 0.000 0.623 8 G HA3 -0.161 3.800 3.960 0.002 0.000 0.623 8 G C -0.626 174.296 174.900 0.036 0.000 1.127 8 G CA -0.812 44.323 45.100 0.058 0.000 1.165 8 G HN 0.579 nan 8.290 nan 0.000 0.504 9 Q N 1.122 120.955 119.800 0.055 0.000 3.150 9 Q HA 0.563 4.904 4.340 0.002 0.000 0.297 9 Q C 1.085 177.091 176.000 0.011 0.000 1.382 9 Q CA 0.922 56.747 55.803 0.037 0.000 1.059 9 Q CB -0.022 28.752 28.738 0.061 0.000 1.559 9 Q HN 1.007 nan 8.270 nan 0.000 0.548 10 G N -0.153 108.606 108.800 -0.068 0.000 3.099 10 G HA2 0.024 3.985 3.960 0.002 0.000 0.151 10 G HA3 0.024 3.985 3.960 0.002 0.000 0.151 10 G C -0.211 174.305 174.900 -0.639 0.000 1.265 10 G CA -0.244 44.740 45.100 -0.193 0.000 0.981 10 G HN 0.400 nan 8.290 nan 0.000 0.601 11 Y N -0.145 119.800 120.300 -0.592 0.000 2.114 11 Y HA -0.093 4.458 4.550 0.002 0.000 0.284 11 Y C 3.125 178.896 175.900 -0.214 0.000 1.143 11 Y CA 1.638 59.402 58.100 -0.560 0.000 1.135 11 Y CB -0.501 37.865 38.460 -0.157 0.000 0.980 11 Y HN 0.014 nan 8.280 nan 0.000 0.499 12 V N -0.215 119.765 119.914 0.111 0.000 2.255 12 V HA -0.367 3.754 4.120 0.002 0.000 0.247 12 V C 2.580 178.733 176.094 0.098 0.000 1.051 12 V CA 1.939 64.299 62.300 0.102 0.000 1.018 12 V CB -1.579 30.265 31.823 0.036 0.000 0.641 12 V HN 0.478 nan 8.190 nan 0.000 0.445 13 A N -0.467 122.371 122.820 0.031 0.000 1.908 13 A HA -0.231 4.091 4.320 0.002 0.000 0.218 13 A C 2.459 180.120 177.584 0.130 0.000 1.181 13 A CA 2.453 54.536 52.037 0.078 0.000 0.627 13 A CB -0.723 18.290 19.000 0.022 0.000 0.818 13 A HN 0.523 nan 8.150 nan 0.000 0.445 14 S N -0.764 114.943 115.700 0.011 0.000 2.406 14 S HA -0.082 4.389 4.470 0.002 0.000 0.228 14 S C 1.971 176.706 174.600 0.226 0.000 1.020 14 S CA 1.524 59.764 58.200 0.067 0.000 0.965 14 S CB -0.363 62.764 63.200 -0.122 0.000 0.798 14 S HN 0.704 nan 8.310 nan 0.000 0.488 15 T N 1.870 116.617 114.554 0.322 0.000 2.812 15 T HA -0.003 4.348 4.350 0.002 0.000 0.264 15 T C 1.423 176.165 174.700 0.069 0.000 1.042 15 T CA 0.860 63.121 62.100 0.270 0.000 1.140 15 T CB -0.391 68.746 68.868 0.448 0.000 0.870 15 T HN 0.421 nan 8.240 nan 0.000 0.445 16 F N 2.273 122.216 119.950 -0.010 0.000 2.091 16 F HA -0.161 4.367 4.527 0.002 0.000 0.299 16 F C 2.153 177.912 175.800 -0.069 0.000 1.103 16 F CA 0.940 58.911 58.000 -0.048 0.000 1.228 16 F CB -0.778 38.203 39.000 -0.032 0.000 0.984 16 F HN -0.069 nan 8.300 nan 0.000 0.477 17 V N 0.408 120.235 119.914 -0.145 0.000 2.358 17 V HA -0.228 3.893 4.120 0.002 0.000 0.246 17 V C 2.748 178.701 176.094 -0.234 0.000 1.047 17 V CA 1.739 63.877 62.300 -0.269 0.000 1.035 17 V CB -1.539 30.237 31.823 -0.079 0.000 0.658 17 V HN 0.488 nan 8.190 nan 0.000 0.452 18 A N 0.483 123.199 122.820 -0.173 0.000 1.898 18 A HA -0.022 4.299 4.320 0.002 0.000 0.216 18 A C 2.404 179.807 177.584 -0.302 0.000 1.181 18 A CA 1.775 53.682 52.037 -0.217 0.000 0.620 18 A CB -1.176 17.651 19.000 -0.287 0.000 0.819 18 A HN 0.508 nan 8.150 nan 0.000 0.442 19 G N -0.259 108.332 108.800 -0.348 0.000 2.421 19 G HA2 -0.184 3.777 3.960 0.002 0.000 0.216 19 G HA3 -0.184 3.777 3.960 0.002 0.000 0.216 19 G C 1.584 176.295 174.900 -0.316 0.000 1.171 19 G CA 0.956 45.860 45.100 -0.328 0.000 0.775 19 G HN 0.395 nan 8.290 nan 0.000 0.543 20 L N -0.037 120.970 121.223 -0.361 0.000 2.012 20 L HA -0.119 4.222 4.340 0.002 0.000 0.210 20 L C 2.900 179.619 176.870 -0.253 0.000 1.073 20 L CA 1.849 56.470 54.840 -0.365 0.000 0.748 20 L CB -0.268 41.491 42.059 -0.499 0.000 0.891 20 L HN 0.292 nan 8.230 nan 0.000 0.431 21 E N 0.303 120.370 120.200 -0.222 0.000 2.058 21 E HA -0.243 4.108 4.350 0.002 0.000 0.194 21 E C 2.126 178.648 176.600 -0.129 0.000 0.997 21 E CA 1.515 57.827 56.400 -0.146 0.000 0.801 21 E CB 0.077 29.705 29.700 -0.120 0.000 0.746 21 E HN 0.213 nan 8.360 nan 0.000 0.450 22 K N -0.051 120.254 120.400 -0.158 0.000 2.097 22 K HA -0.113 4.209 4.320 0.002 0.000 0.206 22 K C 2.306 178.822 176.600 -0.141 0.000 1.049 22 K CA 1.025 57.230 56.287 -0.138 0.000 0.933 22 K CB -0.289 32.116 32.500 -0.157 0.000 0.717 22 K HN 0.284 nan 8.250 nan 0.000 0.442 23 L N 0.990 122.091 121.223 -0.204 0.000 2.056 23 L HA -0.146 4.195 4.340 0.002 0.000 0.207 23 L C 2.713 179.555 176.870 -0.046 0.000 1.078 23 L CA 1.224 55.930 54.840 -0.224 0.000 0.749 23 L CB -0.412 41.322 42.059 -0.543 0.000 0.901 23 L HN 0.232 nan 8.230 nan 0.000 0.433 24 R N 0.528 121.012 120.500 -0.027 0.000 2.148 24 R HA -0.116 4.225 4.340 0.002 0.000 0.223 24 R C 1.606 177.908 176.300 0.004 0.000 1.088 24 R CA 1.068 57.187 56.100 0.031 0.000 0.985 24 R CB -0.267 30.041 30.300 0.014 0.000 0.880 24 R HN 0.228 nan 8.270 nan 0.000 0.451 25 K N 0.351 120.735 120.400 -0.026 0.000 2.417 25 K HA 0.135 4.456 4.320 0.002 0.000 0.196 25 K C 0.476 177.063 176.600 -0.021 0.000 1.023 25 K CA 0.445 56.718 56.287 -0.023 0.000 1.122 25 K CB 0.703 33.184 32.500 -0.033 0.000 0.850 25 K HN 0.509 nan 8.250 nan 0.000 0.521 26 G N 2.206 110.994 108.800 -0.020 0.000 2.187 26 G HA2 -0.321 3.640 3.960 0.002 0.000 0.261 26 G HA3 -0.321 3.640 3.960 0.002 0.000 0.261 26 G C 0.458 175.339 174.900 -0.032 0.000 1.000 26 G CA 0.725 45.814 45.100 -0.018 0.000 0.718 26 G HN 0.505 nan 8.290 nan 0.000 0.519 27 E N -0.576 119.597 120.200 -0.046 0.000 2.435 27 E HA 0.259 4.610 4.350 0.002 0.000 0.195 27 E C 1.439 178.010 176.600 -0.049 0.000 1.029 27 E CA 0.989 57.365 56.400 -0.041 0.000 0.865 27 E CB 0.166 29.839 29.700 -0.044 0.000 0.833 27 E HN 0.907 nan 8.360 nan 0.000 0.510 28 I N -2.942 117.581 120.570 -0.079 0.000 3.102 28 I HA 0.430 4.601 4.170 0.002 0.000 0.310 28 I C -0.745 175.280 176.117 -0.154 0.000 1.246 28 I CA -1.234 60.009 61.300 -0.094 0.000 0.979 28 I CB 2.232 40.166 38.000 -0.109 0.000 1.267 28 I HN -0.354 nan 8.210 nan 0.000 0.451 29 E N 3.222 123.285 120.200 -0.230 0.000 2.318 29 E HA 0.327 4.678 4.350 0.002 0.000 0.265 29 E C -2.172 174.124 176.600 -0.508 0.000 1.069 29 E CA -1.890 54.256 56.400 -0.424 0.000 0.893 29 E CB 0.943 30.174 29.700 -0.783 0.000 1.076 29 E HN 0.444 nan 8.360 nan 0.000 0.414 30 P HA 0.053 nan 4.420 nan 0.000 0.246 30 P C -0.650 176.531 177.300 -0.199 0.000 1.686 30 P CA -0.104 62.808 63.100 -0.312 0.000 0.867 30 P CB -0.647 30.980 31.700 -0.123 0.000 1.733 31 Y N 0.653 120.944 120.300 -0.015 0.000 2.702 31 Y HA 0.283 4.834 4.550 0.002 0.000 0.336 31 Y C 2.180 178.086 175.900 0.009 0.000 1.235 31 Y CA 1.332 59.437 58.100 0.008 0.000 1.492 31 Y CB -0.596 37.868 38.460 0.008 0.000 1.308 31 Y HN 0.380 nan 8.280 nan 0.000 0.589 32 G N 0.641 109.568 108.800 0.211 0.000 2.184 32 G HA2 -0.259 3.702 3.960 0.002 0.000 0.264 32 G HA3 -0.259 3.702 3.960 0.002 0.000 0.264 32 G C -0.387 174.595 174.900 0.137 0.000 0.975 32 G CA 0.172 45.357 45.100 0.143 0.000 0.642 32 G HN 0.589 nan 8.290 nan 0.000 0.536 33 V N 1.615 121.607 119.914 0.130 0.000 2.304 33 V HA 0.296 4.417 4.120 0.002 0.000 0.269 33 V C -0.370 175.849 176.094 0.209 0.000 1.036 33 V CA -0.698 61.701 62.300 0.164 0.000 0.840 33 V CB 1.452 33.346 31.823 0.118 0.000 1.036 33 V HN 0.044 nan 8.190 nan 0.000 0.466 34 P HA -0.133 nan 4.420 nan 0.000 0.216 34 P C 1.338 178.767 177.300 0.214 0.000 1.153 34 P CA 1.430 64.684 63.100 0.256 0.000 0.858 34 P CB 0.246 32.164 31.700 0.363 0.000 0.789 35 L N -3.022 118.331 121.223 0.217 0.000 2.607 35 L HA 0.260 4.601 4.340 0.002 0.000 0.228 35 L C 1.518 178.464 176.870 0.126 0.000 1.123 35 L CA 0.061 54.985 54.840 0.140 0.000 0.890 35 L CB -0.792 41.338 42.059 0.118 0.000 1.103 35 L HN -0.044 nan 8.230 nan 0.000 0.468 36 A N 1.470 124.406 122.820 0.193 0.000 5.395 36 A HA -0.367 3.954 4.320 0.002 0.000 0.332 36 A C 1.401 179.073 177.584 0.146 0.000 1.754 36 A CA 2.045 54.227 52.037 0.241 0.000 0.716 36 A CB -0.860 18.225 19.000 0.142 0.000 1.411 36 A HN 0.496 nan 8.150 nan 0.000 0.398 37 R N 0.504 121.010 120.500 0.009 0.000 2.480 37 R HA 0.210 4.551 4.340 0.002 0.000 0.277 37 R C 1.105 177.322 176.300 -0.138 0.000 1.008 37 R CA 0.555 56.548 56.100 -0.178 0.000 1.090 37 R CB 0.018 30.219 30.300 -0.164 0.000 1.234 37 R HN 0.757 nan 8.270 nan 0.000 0.549 38 E N 0.568 120.721 120.200 -0.078 0.000 2.358 38 E HA 0.013 4.364 4.350 0.002 0.000 0.195 38 E C 0.266 176.811 176.600 -0.093 0.000 1.010 38 E CA 0.431 56.785 56.400 -0.077 0.000 0.856 38 E CB 0.293 29.962 29.700 -0.052 0.000 0.795 38 E HN 0.256 nan 8.360 nan 0.000 0.504 39 L N 1.106 122.270 121.223 -0.099 0.000 2.421 39 L HA 0.141 4.482 4.340 0.002 0.000 0.263 39 L C -1.451 175.322 176.870 -0.162 0.000 1.122 39 L CA -1.716 53.065 54.840 -0.099 0.000 0.804 39 L CB 0.317 42.349 42.059 -0.046 0.000 1.150 39 L HN -0.158 nan 8.230 nan 0.000 0.457 40 P HA 0.017 nan 4.420 nan 0.000 0.226 40 P C 0.081 177.189 177.300 -0.319 0.000 1.153 40 P CA 1.045 63.947 63.100 -0.329 0.000 0.777 40 P CB 0.191 31.598 31.700 -0.489 0.000 0.794 41 I N -0.035 120.431 120.570 -0.174 0.000 2.325 41 I HA 0.299 4.470 4.170 0.002 0.000 0.291 41 I C 1.157 177.171 176.117 -0.172 0.000 1.019 41 I CA -0.665 60.581 61.300 -0.091 0.000 1.302 41 I CB 1.229 39.237 38.000 0.014 0.000 1.401 41 I HN -0.114 nan 8.210 nan 0.000 0.485 42 G N 4.079 112.766 108.800 -0.188 0.000 2.522 42 G HA2 0.331 4.292 3.960 0.002 0.000 0.304 42 G HA3 0.331 4.292 3.960 0.002 0.000 0.304 42 G C 0.241 175.008 174.900 -0.223 0.000 1.210 42 G CA -0.364 44.532 45.100 -0.340 0.000 0.960 42 G HN 0.475 nan 8.290 nan 0.000 0.497 43 F N 0.292 120.226 119.950 -0.027 0.000 2.234 43 F HA -0.013 4.516 4.527 0.002 0.000 0.299 43 F C 2.845 178.619 175.800 -0.043 0.000 1.087 43 F CA 1.231 59.208 58.000 -0.038 0.000 1.340 43 F CB -0.188 38.779 39.000 -0.055 0.000 1.031 43 F HN 0.543 nan 8.300 nan 0.000 0.500 44 E N 0.155 120.417 120.200 0.104 0.000 2.265 44 E HA -0.195 4.157 4.350 0.002 0.000 0.196 44 E C 0.565 177.183 176.600 0.030 0.000 0.996 44 E CA 1.422 57.851 56.400 0.048 0.000 0.832 44 E CB -0.650 29.064 29.700 0.023 0.000 0.756 44 E HN 0.375 nan 8.360 nan 0.000 0.491 45 D N 0.863 121.280 120.400 0.028 0.000 2.340 45 D HA 0.157 4.798 4.640 0.002 0.000 0.220 45 D C 0.418 176.745 176.300 0.045 0.000 1.039 45 D CA 0.136 54.155 54.000 0.031 0.000 0.866 45 D CB 0.323 41.140 40.800 0.028 0.000 0.913 45 D HN 0.281 nan 8.370 nan 0.000 0.523 46 I N 1.430 122.033 120.570 0.055 0.000 2.304 46 I HA 0.120 4.291 4.170 0.002 0.000 0.291 46 I C 0.410 176.541 176.117 0.023 0.000 1.018 46 I CA -0.380 60.956 61.300 0.059 0.000 1.260 46 I CB 1.007 39.056 38.000 0.082 0.000 1.390 46 I HN -0.394 nan 8.210 nan 0.000 0.475 47 K N 7.451 127.868 120.400 0.028 0.000 2.358 47 K HA 0.439 4.760 4.320 0.002 0.000 0.260 47 K C -0.801 175.809 176.600 0.016 0.000 0.956 47 K CA -0.764 55.531 56.287 0.012 0.000 0.834 47 K CB 1.211 33.721 32.500 0.017 0.000 1.102 47 K HN 0.431 nan 8.250 nan 0.000 0.431 48 I N 6.652 127.222 120.570 0.000 0.000 2.363 48 I HA -0.016 4.155 4.170 0.002 0.000 0.292 48 I C 1.304 177.428 176.117 0.013 0.000 1.075 48 I CA 0.032 61.340 61.300 0.014 0.000 1.333 48 I CB 0.642 38.643 38.000 0.002 0.000 1.415 48 I HN 0.530 nan 8.210 nan 0.000 0.502 49 V N 3.669 123.592 119.914 0.014 0.000 3.650 49 V HA 0.606 4.727 4.120 0.002 0.000 0.271 49 V C 0.706 176.814 176.094 0.025 0.000 1.281 49 V CA 0.536 62.847 62.300 0.017 0.000 1.120 49 V CB 0.038 31.872 31.823 0.019 0.000 0.856 49 V HN 0.790 nan 8.190 nan 0.000 0.443 50 G N -1.020 107.794 108.800 0.024 0.000 2.579 50 G HA2 0.509 4.470 3.960 0.002 0.000 0.292 50 G HA3 0.509 4.470 3.960 0.002 0.000 0.292 50 G C -1.526 173.413 174.900 0.065 0.000 1.484 50 G CA 0.141 45.273 45.100 0.054 0.000 0.813 50 G HN 0.502 nan 8.290 nan 0.000 0.515 51 S N -0.454 115.279 115.700 0.055 0.000 2.614 51 S HA 0.733 5.204 4.470 0.002 0.000 0.275 51 S C -1.804 172.805 174.600 0.015 0.000 1.161 51 S CA -0.561 57.683 58.200 0.073 0.000 0.969 51 S CB 0.890 64.108 63.200 0.030 0.000 1.059 51 S HN 0.529 nan 8.310 nan 0.000 0.482 52 Y N 2.473 122.778 120.300 0.008 0.000 2.429 52 Y HA 0.677 5.228 4.550 0.001 0.000 0.342 52 Y C 0.515 176.454 175.900 0.065 0.000 1.004 52 Y CA -0.601 57.533 58.100 0.058 0.000 1.075 52 Y CB 1.742 40.248 38.460 0.077 0.000 1.214 52 Y HN 0.673 nan 8.280 nan 0.000 0.455 53 D N -0.185 120.337 120.400 0.203 0.000 2.664 53 D HA 0.426 5.067 4.640 0.002 0.000 0.292 53 D C -0.350 176.071 176.300 0.202 0.000 1.214 53 D CA -0.256 53.852 54.000 0.182 0.000 0.932 53 D CB 2.588 43.456 40.800 0.113 0.000 1.420 53 D HN 0.389 nan 8.370 nan 0.000 0.471 54 V N -1.889 118.131 119.914 0.177 0.000 3.502 54 V HA 0.296 4.417 4.120 0.002 0.000 0.288 54 V C 0.281 176.433 176.094 0.097 0.000 1.461 54 V CA -0.228 62.171 62.300 0.164 0.000 1.029 54 V CB 0.643 32.592 31.823 0.210 0.000 0.843 54 V HN 0.303 nan 8.190 nan 0.000 0.438 55 D N 1.959 122.408 120.400 0.082 0.000 2.371 55 D HA 0.122 4.763 4.640 0.002 0.000 0.256 55 D C 1.341 177.664 176.300 0.039 0.000 1.193 55 D CA 0.076 54.107 54.000 0.052 0.000 0.881 55 D CB 1.250 42.084 40.800 0.056 0.000 1.143 55 D HN 0.171 nan 8.370 nan 0.000 0.473 56 R N 3.492 124.006 120.500 0.023 0.000 2.152 56 R HA -0.133 4.208 4.340 0.002 0.000 0.232 56 R C 1.462 177.770 176.300 0.013 0.000 1.117 56 R CA 1.163 57.274 56.100 0.018 0.000 0.981 56 R CB -0.157 30.148 30.300 0.007 0.000 0.870 56 R HN 0.524 nan 8.270 nan 0.000 0.451 57 A N 0.710 123.537 122.820 0.011 0.000 2.067 57 A HA -0.115 4.206 4.320 0.002 0.000 0.219 57 A C 1.793 179.383 177.584 0.009 0.000 1.158 57 A CA 1.202 53.242 52.037 0.005 0.000 0.661 57 A CB -0.028 18.970 19.000 -0.002 0.000 0.801 57 A HN 0.310 nan 8.150 nan 0.000 0.452 58 K N -1.061 119.352 120.400 0.022 0.000 2.313 58 K HA 0.296 4.617 4.320 0.002 0.000 0.197 58 K C -0.110 176.500 176.600 0.018 0.000 1.061 58 K CA -0.115 56.188 56.287 0.027 0.000 0.980 58 K CB 0.201 32.730 32.500 0.050 0.000 0.888 58 K HN 0.375 nan 8.250 nan 0.000 0.502 59 I N 1.595 122.176 120.570 0.018 0.000 2.668 59 I HA -0.107 4.064 4.170 0.002 0.000 0.285 59 I C 1.186 177.301 176.117 -0.004 0.000 1.168 59 I CA 0.978 62.281 61.300 0.005 0.000 1.424 59 I CB 0.435 38.445 38.000 0.018 0.000 1.377 59 I HN 0.570 nan 8.210 nan 0.000 0.560 60 G N 4.355 113.144 108.800 -0.018 0.000 2.217 60 G HA2 -0.210 3.752 3.960 0.002 0.000 0.246 60 G HA3 -0.210 3.752 3.960 0.002 0.000 0.246 60 G C 0.343 175.237 174.900 -0.010 0.000 0.990 60 G CA -0.475 44.616 45.100 -0.015 0.000 0.627 60 G HN 0.453 nan 8.290 nan 0.000 0.522 61 K N 1.215 121.611 120.400 -0.006 0.000 2.237 61 K HA 0.398 4.719 4.320 0.002 0.000 0.270 61 K C 0.796 177.395 176.600 -0.001 0.000 1.015 61 K CA -0.381 55.905 56.287 -0.001 0.000 0.949 61 K CB 0.672 33.176 32.500 0.006 0.000 0.976 61 K HN 0.184 nan 8.250 nan 0.000 0.472 62 K N 1.995 122.396 120.400 0.002 0.000 2.355 62 K HA -0.027 4.294 4.320 0.002 0.000 0.270 62 K C 1.428 178.035 176.600 0.013 0.000 1.003 62 K CA -0.228 56.061 56.287 0.003 0.000 0.957 62 K CB 0.452 32.955 32.500 0.005 0.000 0.939 62 K HN 0.376 nan 8.250 nan 0.000 0.482 63 L N 3.443 124.674 121.223 0.013 0.000 2.021 63 L HA -0.324 4.017 4.340 0.002 0.000 0.215 63 L C 2.272 179.165 176.870 0.039 0.000 1.074 63 L CA 2.449 57.304 54.840 0.026 0.000 0.760 63 L CB -1.032 41.038 42.059 0.018 0.000 0.889 63 L HN 0.857 nan 8.230 nan 0.000 0.433 64 S N -1.305 114.412 115.700 0.028 0.000 2.387 64 S HA -0.260 4.212 4.470 0.002 0.000 0.230 64 S C 1.765 176.390 174.600 0.041 0.000 1.035 64 S CA 1.483 59.703 58.200 0.034 0.000 1.014 64 S CB -0.853 62.360 63.200 0.021 0.000 0.836 64 S HN 0.696 nan 8.310 nan 0.000 0.466 65 E N 0.702 120.920 120.200 0.030 0.000 2.106 65 E HA -0.044 4.307 4.350 0.002 0.000 0.192 65 E C 2.158 178.775 176.600 0.028 0.000 0.984 65 E CA 1.219 57.632 56.400 0.021 0.000 0.806 65 E CB -0.282 29.424 29.700 0.010 0.000 0.750 65 E HN 0.449 nan 8.360 nan 0.000 0.458 66 V N 0.815 120.761 119.914 0.053 0.000 2.346 66 V HA -0.182 3.939 4.120 0.002 0.000 0.244 66 V C 2.347 178.545 176.094 0.173 0.000 1.037 66 V CA 1.023 63.378 62.300 0.091 0.000 1.029 66 V CB -0.223 31.667 31.823 0.112 0.000 0.663 66 V HN 0.105 nan 8.190 nan 0.000 0.454 67 V N 0.282 120.299 119.914 0.171 0.000 2.324 67 V HA -0.335 3.786 4.120 0.002 0.000 0.250 67 V C 2.439 178.672 176.094 0.232 0.000 1.060 67 V CA 2.425 64.868 62.300 0.239 0.000 1.042 67 V CB -0.733 31.187 31.823 0.161 0.000 0.650 67 V HN 0.550 nan 8.190 nan 0.000 0.450 68 K N -0.346 120.129 120.400 0.126 0.000 2.209 68 K HA -0.229 4.092 4.320 0.002 0.000 0.204 68 K C 2.176 178.773 176.600 -0.006 0.000 1.048 68 K CA 1.414 57.751 56.287 0.083 0.000 0.940 68 K CB -0.075 32.452 32.500 0.045 0.000 0.729 68 K HN 0.578 nan 8.250 nan 0.000 0.451 69 Q N -1.043 118.708 119.800 -0.082 0.000 2.226 69 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 69 Q C 1.279 176.987 176.000 -0.487 0.000 0.975 69 Q CA 1.564 57.194 55.803 -0.289 0.000 0.866 69 Q CB 0.003 28.498 28.738 -0.405 0.000 0.915 69 Q HN 0.434 nan 8.270 nan 0.000 0.440 70 Y N -2.463 117.674 120.300 -0.272 0.000 2.389 70 Y HA 0.007 4.558 4.550 0.002 0.000 0.292 70 Y C 0.124 175.557 175.900 -0.778 0.000 1.117 70 Y CA 0.094 57.825 58.100 -0.616 0.000 1.195 70 Y CB 0.554 38.606 38.460 -0.680 0.000 1.076 70 Y HN 0.042 nan 8.280 nan 0.000 0.548 71 W N 0.994 122.342 121.300 0.080 0.000 2.517 71 W HA 0.368 5.029 4.660 0.002 0.000 0.301 71 W C 0.863 177.401 176.519 0.032 0.000 1.002 71 W CA -0.723 56.662 57.345 0.067 0.000 1.415 71 W CB 0.355 29.862 29.460 0.078 0.000 1.275 71 W HN -0.145 nan 8.180 nan 0.000 0.413 72 N N 1.766 120.568 118.700 0.169 0.000 2.443 72 N HA -0.196 4.545 4.740 0.002 0.000 0.184 72 N C 1.258 176.835 175.510 0.111 0.000 1.037 72 N CA 1.704 54.810 53.050 0.093 0.000 0.896 72 N CB 0.281 38.794 38.487 0.043 0.000 0.959 72 N HN 0.486 nan 8.380 nan 0.000 0.442 73 D N -0.030 120.467 120.400 0.162 0.000 2.347 73 D HA -0.053 4.588 4.640 0.002 0.000 0.215 73 D C 0.565 176.916 176.300 0.086 0.000 0.976 73 D CA 0.120 54.188 54.000 0.113 0.000 0.884 73 D CB -0.219 40.651 40.800 0.117 0.000 0.915 73 D HN -0.062 nan 8.370 nan 0.000 0.526 74 V N 2.280 122.260 119.914 0.110 0.000 2.387 74 V HA 0.049 4.170 4.120 0.002 0.000 0.260 74 V C 0.412 176.539 176.094 0.054 0.000 1.054 74 V CA -0.053 62.290 62.300 0.072 0.000 0.967 74 V CB 1.213 33.093 31.823 0.096 0.000 1.036 74 V HN -0.039 nan 8.190 nan 0.000 0.481 75 D N 2.322 122.742 120.400 0.033 0.000 2.407 75 D HA 0.152 4.793 4.640 0.002 0.000 0.208 75 D C 0.751 177.061 176.300 0.016 0.000 1.083 75 D CA 0.575 54.590 54.000 0.024 0.000 0.844 75 D CB 0.949 41.761 40.800 0.019 0.000 0.967 75 D HN 0.693 nan 8.370 nan 0.000 0.506 76 S N -0.796 114.911 115.700 0.012 0.000 2.587 76 S HA 0.652 5.123 4.470 0.002 0.000 0.269 76 S C -1.383 173.216 174.600 -0.002 0.000 1.154 76 S CA -0.962 57.242 58.200 0.005 0.000 0.824 76 S CB 1.589 64.790 63.200 0.002 0.000 1.118 76 S HN -0.022 nan 8.310 nan 0.000 0.462 77 L N 0.933 122.152 121.223 -0.006 0.000 2.409 77 L HA 0.527 4.868 4.340 0.002 0.000 0.262 77 L C 0.981 177.841 176.870 -0.016 0.000 0.992 77 L CA -0.937 53.893 54.840 -0.017 0.000 0.817 77 L CB 2.338 44.387 42.059 -0.017 0.000 1.350 77 L HN 0.894 nan 8.230 nan 0.000 0.411 78 T N -0.613 113.927 114.554 -0.023 0.000 2.746 78 T HA -0.111 4.240 4.350 0.002 0.000 0.267 78 T C 0.738 175.430 174.700 -0.013 0.000 1.039 78 T CA 1.346 63.436 62.100 -0.017 0.000 1.142 78 T CB 0.002 68.857 68.868 -0.022 0.000 0.866 78 T HN 0.455 nan 8.240 nan 0.000 0.444 79 S N 1.093 116.783 115.700 -0.016 0.000 2.498 79 S HA 0.398 4.869 4.470 0.002 0.000 0.317 79 S C -1.510 173.085 174.600 -0.009 0.000 1.090 79 S CA -0.774 57.421 58.200 -0.009 0.000 1.089 79 S CB 1.130 64.325 63.200 -0.008 0.000 0.997 79 S HN 0.145 nan 8.310 nan 0.000 0.470 80 D N 4.930 125.328 120.400 -0.003 0.000 2.739 80 D HA 0.382 5.023 4.640 0.002 0.000 0.335 80 D C -2.361 173.940 176.300 0.000 0.000 1.216 80 D CA -1.472 52.528 54.000 -0.001 0.000 0.808 80 D CB 0.911 41.711 40.800 0.000 0.000 1.121 80 D HN 0.368 nan 8.370 nan 0.000 0.499 81 P HA 0.151 nan 4.420 nan 0.000 0.272 81 P C -0.094 177.199 177.300 -0.013 0.000 1.230 81 P CA -0.161 62.937 63.100 -0.004 0.000 0.788 81 P CB 1.255 32.955 31.700 -0.001 0.000 0.949 82 E N 0.672 120.858 120.200 -0.023 0.000 2.331 82 E HA 0.241 4.593 4.350 0.002 0.000 0.272 82 E C 0.056 176.615 176.600 -0.069 0.000 1.036 82 E CA -0.585 55.794 56.400 -0.034 0.000 0.864 82 E CB 0.549 30.230 29.700 -0.031 0.000 1.035 82 E HN 0.375 nan 8.360 nan 0.000 0.408 83 I N 3.445 123.977 120.570 -0.064 0.000 2.496 83 I HA 0.081 4.253 4.170 0.002 0.000 0.285 83 I C 0.748 176.766 176.117 -0.164 0.000 1.080 83 I CA 0.291 61.530 61.300 -0.101 0.000 1.404 83 I CB 0.400 38.377 38.000 -0.037 0.000 1.403 83 I HN 0.283 nan 8.210 nan 0.000 0.539 84 R N 4.649 124.934 120.500 -0.358 0.000 2.720 84 R HA 0.415 4.756 4.340 0.002 0.000 0.272 84 R C -0.387 175.755 176.300 -0.264 0.000 0.991 84 R CA -1.118 54.715 56.100 -0.444 0.000 1.010 84 R CB 1.483 31.243 30.300 -0.900 0.000 1.141 84 R HN 0.448 nan 8.270 nan 0.000 0.494 85 K N 0.647 121.019 120.400 -0.048 0.000 2.297 85 K HA 0.187 4.508 4.320 0.002 0.000 0.286 85 K C 0.078 176.898 176.600 0.367 0.000 1.053 85 K CA -0.156 56.215 56.287 0.140 0.000 0.940 85 K CB 0.941 33.509 32.500 0.113 0.000 1.019 85 K HN 0.737 nan 8.250 nan 0.000 0.475 86 G N 1.966 111.036 108.800 0.449 0.000 2.714 86 G HA2 0.381 4.342 3.960 0.002 0.000 0.197 86 G HA3 0.381 4.342 3.960 0.002 0.000 0.197 86 G C -0.657 174.432 174.900 0.315 0.000 1.449 86 G CA -0.351 45.072 45.100 0.538 0.000 1.065 86 G HN 0.560 nan 8.290 nan 0.000 0.575 87 V N -2.221 117.833 119.914 0.234 0.000 2.540 87 V HA 0.594 4.715 4.120 0.002 0.000 0.302 87 V C 0.467 176.557 176.094 -0.007 0.000 1.035 87 V CA -0.277 62.012 62.300 -0.018 0.000 0.873 87 V CB 1.030 32.726 31.823 -0.211 0.000 0.992 87 V HN 0.952 nan 8.190 nan 0.000 0.428 88 H N 3.998 123.082 119.070 0.024 0.000 2.476 88 H HA 0.430 4.987 4.556 0.001 0.000 0.292 88 H C 1.081 176.418 175.328 0.015 0.000 1.019 88 H CA 0.500 56.574 56.048 0.043 0.000 1.330 88 H CB -0.268 29.527 29.762 0.055 0.000 1.451 88 H HN 0.500 nan 8.280 nan 0.000 0.535 89 L N 0.198 121.287 121.223 -0.223 0.000 5.840 89 L HA -0.313 4.028 4.340 0.002 0.000 0.053 89 L C 2.125 179.094 176.870 0.165 0.000 2.327 89 L CA 2.162 56.961 54.840 -0.068 0.000 1.715 89 L CB -1.258 40.762 42.059 -0.064 0.000 2.706 89 L HN 0.625 nan 8.230 nan 0.000 0.957 90 G N -1.806 107.060 108.800 0.110 0.000 3.141 90 G HA2 0.219 4.180 3.960 0.002 0.000 0.218 90 G HA3 0.219 4.180 3.960 0.002 0.000 0.218 90 G C 1.152 176.119 174.900 0.112 0.000 1.170 90 G CA 0.640 45.809 45.100 0.115 0.000 0.769 90 G HN 0.437 nan 8.290 nan 0.000 0.546 91 S N 0.281 116.060 115.700 0.131 0.000 2.353 91 S HA -0.158 4.313 4.470 0.002 0.000 0.222 91 S C 2.262 176.918 174.600 0.094 0.000 1.035 91 S CA 1.750 60.021 58.200 0.117 0.000 1.025 91 S CB -0.175 63.110 63.200 0.142 0.000 0.902 91 S HN 0.621 nan 8.310 nan 0.000 0.440 92 V N -0.155 119.809 119.914 0.084 0.000 3.271 92 V HA 0.409 4.530 4.120 0.002 0.000 0.327 92 V C 1.448 177.556 176.094 0.023 0.000 1.389 92 V CA -0.001 62.329 62.300 0.049 0.000 1.156 92 V CB -0.464 31.385 31.823 0.043 0.000 1.103 92 V HN 0.258 nan 8.190 nan 0.000 0.453 93 R N 1.629 122.149 120.500 0.033 0.000 2.127 93 R HA -0.103 4.238 4.340 0.002 0.000 0.238 93 R C 1.452 177.759 176.300 0.010 0.000 1.134 93 R CA 2.330 58.442 56.100 0.019 0.000 0.975 93 R CB -0.150 30.171 30.300 0.036 0.000 0.865 93 R HN 0.752 nan 8.270 nan 0.000 0.447 94 N N -0.687 118.021 118.700 0.014 0.000 2.270 94 N HA 0.142 4.883 4.740 0.002 0.000 0.198 94 N C -0.634 174.871 175.510 -0.008 0.000 1.117 94 N CA -0.270 52.783 53.050 0.005 0.000 0.845 94 N CB 0.571 39.064 38.487 0.010 0.000 0.980 94 N HN 0.051 nan 8.380 nan 0.000 0.486 95 L N 0.863 122.083 121.223 -0.005 0.000 2.322 95 L HA 0.470 4.811 4.340 0.002 0.000 0.269 95 L C -1.979 174.884 176.870 -0.012 0.000 1.012 95 L CA -2.095 52.737 54.840 -0.013 0.000 0.815 95 L CB 1.487 43.545 42.059 -0.001 0.000 1.295 95 L HN -0.147 nan 8.230 nan 0.000 0.438 96 P HA 0.251 nan 4.420 nan 0.000 0.226 96 P C -0.701 176.595 177.300 -0.007 0.000 1.783 96 P CA 0.351 63.444 63.100 -0.012 0.000 0.980 96 P CB -0.304 31.389 31.700 -0.012 0.000 1.967 97 I N -0.076 120.490 120.570 -0.007 0.000 2.498 97 I HA 0.254 4.426 4.170 0.002 0.000 0.290 97 I C 0.535 176.641 176.117 -0.018 0.000 1.032 97 I CA -0.948 60.349 61.300 -0.004 0.000 1.073 97 I CB 2.777 40.782 38.000 0.009 0.000 1.251 97 I HN -0.038 nan 8.210 nan 0.000 0.426 98 E N 5.547 125.736 120.200 -0.018 0.000 2.070 98 E HA 0.451 4.802 4.350 0.002 0.000 0.282 98 E C -0.543 176.034 176.600 -0.038 0.000 1.104 98 E CA -0.447 55.935 56.400 -0.030 0.000 0.876 98 E CB 0.895 30.584 29.700 -0.018 0.000 1.055 98 E HN 0.683 nan 8.360 nan 0.000 0.401 99 A N 5.101 127.869 122.820 -0.087 0.000 2.327 99 A HA 0.340 4.661 4.320 0.002 0.000 0.283 99 A C -0.423 177.090 177.584 -0.119 0.000 1.127 99 A CA -0.496 51.464 52.037 -0.129 0.000 0.810 99 A CB 0.525 19.348 19.000 -0.295 0.000 1.066 99 A HN 0.747 nan 8.150 nan 0.000 0.492 100 E N 1.166 121.361 120.200 -0.008 0.000 2.340 100 E HA 0.710 5.061 4.350 0.002 0.000 0.273 100 E C -0.364 176.381 176.600 0.241 0.000 0.891 100 E CA -1.056 55.395 56.400 0.085 0.000 0.757 100 E CB 2.194 31.935 29.700 0.068 0.000 1.231 100 E HN 0.821 nan 8.360 nan 0.000 0.439 101 G N 1.116 110.108 108.800 0.319 0.000 2.733 101 G HA2 0.349 4.310 3.960 0.002 0.000 0.297 101 G HA3 0.349 4.310 3.960 0.002 0.000 0.297 101 G C 0.262 175.240 174.900 0.130 0.000 1.422 101 G CA -0.919 44.349 45.100 0.280 0.000 0.942 101 G HN 0.525 nan 8.290 nan 0.000 0.510 102 L N 0.505 121.779 121.223 0.085 0.000 2.081 102 L HA -0.106 4.235 4.340 0.002 0.000 0.212 102 L C 2.803 179.673 176.870 0.001 0.000 1.080 102 L CA 1.745 56.611 54.840 0.044 0.000 0.754 102 L CB 0.025 42.105 42.059 0.035 0.000 0.893 102 L HN 0.752 nan 8.230 nan 0.000 0.433 103 E N -0.625 119.543 120.200 -0.054 0.000 2.502 103 E HA -0.160 4.192 4.350 0.002 0.000 0.194 103 E C 0.777 177.348 176.600 -0.049 0.000 1.062 103 E CA 0.596 56.945 56.400 -0.086 0.000 0.867 103 E CB -0.208 29.396 29.700 -0.159 0.000 0.888 103 E HN 0.446 nan 8.360 nan 0.000 0.510 104 D N 1.367 121.774 120.400 0.012 0.000 2.269 104 D HA -0.083 4.559 4.640 0.002 0.000 0.208 104 D C 1.385 177.707 176.300 0.035 0.000 0.963 104 D CA 1.615 55.654 54.000 0.064 0.000 0.864 104 D CB 0.191 41.063 40.800 0.120 0.000 0.936 104 D HN 0.379 nan 8.370 nan 0.000 0.505 105 S N -1.063 114.650 115.700 0.022 0.000 2.701 105 S HA 0.276 4.747 4.470 0.002 0.000 0.242 105 S C 0.503 175.104 174.600 0.002 0.000 1.025 105 S CA -0.587 57.621 58.200 0.015 0.000 1.016 105 S CB 0.105 63.317 63.200 0.021 0.000 0.977 105 S HN 0.248 nan 8.310 nan 0.000 0.546 106 M N -0.261 119.334 119.600 -0.008 0.000 2.732 106 M HA 0.532 5.013 4.480 0.002 0.000 0.272 106 M C -0.704 175.577 176.300 -0.032 0.000 1.203 106 M CA -0.771 54.518 55.300 -0.018 0.000 0.841 106 M CB 0.940 33.530 32.600 -0.017 0.000 1.685 106 M HN 0.028 nan 8.290 nan 0.000 0.492 107 T N -0.712 113.821 114.554 -0.035 0.000 2.813 107 T HA 0.354 4.705 4.350 0.002 0.000 0.297 107 T C 1.084 175.746 174.700 -0.064 0.000 1.036 107 T CA -0.638 61.434 62.100 -0.048 0.000 1.044 107 T CB 0.731 69.573 68.868 -0.043 0.000 0.993 107 T HN 0.706 nan 8.240 nan 0.000 0.535 108 L N 0.376 121.550 121.223 -0.082 0.000 2.042 108 L HA -0.082 4.259 4.340 0.002 0.000 0.210 108 L C 3.022 179.837 176.870 -0.092 0.000 1.076 108 L CA 1.745 56.522 54.840 -0.104 0.000 0.749 108 L CB -0.548 41.432 42.059 -0.130 0.000 0.893 108 L HN 0.841 nan 8.230 nan 0.000 0.432 109 K N 0.330 120.681 120.400 -0.081 0.000 2.057 109 K HA -0.211 4.110 4.320 0.002 0.000 0.207 109 K C 1.925 178.505 176.600 -0.034 0.000 1.049 109 K CA 1.537 57.793 56.287 -0.051 0.000 0.931 109 K CB 0.049 32.522 32.500 -0.045 0.000 0.714 109 K HN 0.324 nan 8.250 nan 0.000 0.440 110 E N -0.125 120.051 120.200 -0.040 0.000 2.077 110 E HA -0.180 4.171 4.350 0.002 0.000 0.193 110 E C 1.968 178.541 176.600 -0.046 0.000 0.989 110 E CA 1.019 57.398 56.400 -0.036 0.000 0.800 110 E CB -0.110 29.572 29.700 -0.030 0.000 0.746 110 E HN 0.426 nan 8.360 nan 0.000 0.452 111 A N 0.921 123.707 122.820 -0.055 0.000 1.902 111 A HA -0.160 4.161 4.320 0.002 0.000 0.217 111 A C 2.502 180.027 177.584 -0.097 0.000 1.181 111 A CA 1.224 53.221 52.037 -0.066 0.000 0.623 111 A CB -0.721 18.235 19.000 -0.073 0.000 0.818 111 A HN 0.119 nan 8.150 nan 0.000 0.443 112 V N 0.706 120.571 119.914 -0.082 0.000 2.287 112 V HA -0.267 3.854 4.120 0.002 0.000 0.248 112 V C 2.208 178.228 176.094 -0.125 0.000 1.053 112 V CA 2.399 64.648 62.300 -0.085 0.000 1.027 112 V CB -0.829 31.024 31.823 0.050 0.000 0.646 112 V HN 0.512 nan 8.190 nan 0.000 0.447 113 D N -0.283 120.074 120.400 -0.071 0.000 2.149 113 D HA -0.136 4.505 4.640 0.002 0.000 0.198 113 D C 2.266 178.506 176.300 -0.099 0.000 0.990 113 D CA 1.800 55.758 54.000 -0.069 0.000 0.839 113 D CB -0.389 40.389 40.800 -0.037 0.000 0.948 113 D HN 0.419 nan 8.370 nan 0.000 0.460 114 T N 1.187 115.680 114.554 -0.102 0.000 2.708 114 T HA -0.075 4.276 4.350 0.002 0.000 0.266 114 T C 2.267 176.851 174.700 -0.194 0.000 1.037 114 T CA 0.532 62.572 62.100 -0.099 0.000 1.146 114 T CB -0.338 68.496 68.868 -0.057 0.000 0.865 114 T HN 0.118 nan 8.240 nan 0.000 0.435 115 L N 0.772 121.788 121.223 -0.344 0.000 2.013 115 L HA -0.154 4.188 4.340 0.002 0.000 0.212 115 L C 2.697 178.992 176.870 -0.957 0.000 1.073 115 L CA 1.171 55.523 54.840 -0.813 0.000 0.753 115 L CB -0.890 40.511 42.059 -1.097 0.000 0.890 115 L HN 0.150 nan 8.230 nan 0.000 0.432 116 V N -0.417 119.167 119.914 -0.551 0.000 2.287 116 V HA -0.328 3.793 4.120 0.002 0.000 0.248 116 V C 2.745 178.816 176.094 -0.038 0.000 1.053 116 V CA 2.034 64.208 62.300 -0.211 0.000 1.027 116 V CB -0.603 31.187 31.823 -0.054 0.000 0.646 116 V HN 0.317 nan 8.190 nan 0.000 0.447 117 K N -0.703 119.663 120.400 -0.057 0.000 2.032 117 K HA -0.222 4.099 4.320 0.002 0.000 0.209 117 K C 2.071 178.704 176.600 0.054 0.000 1.048 117 K CA 1.771 58.069 56.287 0.017 0.000 0.927 117 K CB -0.552 31.949 32.500 0.002 0.000 0.712 117 K HN 0.772 nan 8.250 nan 0.000 0.441 118 E N -1.015 119.193 120.200 0.012 0.000 2.058 118 E HA -0.188 4.163 4.350 0.002 0.000 0.194 118 E C 2.082 178.846 176.600 0.273 0.000 0.997 118 E CA 1.590 58.070 56.400 0.132 0.000 0.801 118 E CB -0.190 29.622 29.700 0.187 0.000 0.746 118 E HN 0.508 nan 8.360 nan 0.000 0.450 119 W N 0.719 121.992 121.300 -0.045 0.000 2.402 119 W HA -0.114 4.548 4.660 0.003 0.000 0.286 119 W C 2.673 179.166 176.519 -0.043 0.000 1.221 119 W CA 1.675 58.887 57.345 -0.221 0.000 1.257 119 W CB -1.491 27.577 29.460 -0.652 0.000 1.120 119 W HN 0.200 nan 8.180 nan 0.000 0.551 120 T N -1.799 112.978 114.554 0.372 0.000 2.833 120 T HA -0.198 4.153 4.350 0.002 0.000 0.269 120 T C 1.403 176.249 174.700 0.244 0.000 1.054 120 T CA 1.663 64.000 62.100 0.394 0.000 1.135 120 T CB -0.366 68.666 68.868 0.273 0.000 0.869 120 T HN 0.265 nan 8.240 nan 0.000 0.466 121 E N 0.861 121.173 120.200 0.187 0.000 2.170 121 E HA 0.141 4.493 4.350 0.002 0.000 0.191 121 E C 2.210 178.888 176.600 0.129 0.000 0.981 121 E CA 0.560 57.042 56.400 0.137 0.000 0.830 121 E CB -0.158 29.610 29.700 0.112 0.000 0.775 121 E HN 0.484 nan 8.360 nan 0.000 0.470 122 L N 0.630 121.941 121.223 0.147 0.000 2.240 122 L HA -0.050 4.292 4.340 0.002 0.000 0.211 122 L C 0.538 177.466 176.870 0.097 0.000 1.106 122 L CA 0.433 55.338 54.840 0.109 0.000 0.793 122 L CB -0.194 41.932 42.059 0.111 0.000 0.927 122 L HN 0.127 nan 8.230 nan 0.000 0.446 123 D N -0.887 119.603 120.400 0.151 0.000 2.746 123 D HA -0.109 4.532 4.640 0.002 0.000 0.236 123 D C -2.118 174.283 176.300 0.168 0.000 1.129 123 D CA 0.009 54.131 54.000 0.203 0.000 0.691 123 D CB -0.328 40.555 40.800 0.139 0.000 1.077 123 D HN 0.164 nan 8.370 nan 0.000 0.432 124 P HA 0.110 nan 4.420 nan 0.000 0.271 124 P C 0.409 177.797 177.300 0.147 0.000 1.218 124 P CA -0.103 63.027 63.100 0.050 0.000 0.780 124 P CB 0.829 32.451 31.700 -0.130 0.000 0.901 125 D N 0.394 120.843 120.400 0.082 0.000 2.183 125 D HA 0.026 4.667 4.640 0.002 0.000 0.205 125 D C 0.332 176.664 176.300 0.053 0.000 0.962 125 D CA 1.296 55.344 54.000 0.080 0.000 0.849 125 D CB 0.384 41.217 40.800 0.056 0.000 0.978 125 D HN 0.138 nan 8.370 nan 0.000 0.488 126 V N 1.765 121.678 119.914 -0.002 0.000 2.577 126 V HA 0.355 4.476 4.120 0.002 0.000 0.303 126 V C -0.197 175.809 176.094 -0.147 0.000 1.042 126 V CA -0.678 61.583 62.300 -0.064 0.000 0.872 126 V CB 2.528 34.313 31.823 -0.063 0.000 0.998 126 V HN -0.092 nan 8.190 nan 0.000 0.423 127 I N 4.568 125.015 120.570 -0.205 0.000 2.354 127 I HA 0.490 4.661 4.170 0.002 0.000 0.292 127 I C -0.545 175.288 176.117 -0.474 0.000 0.989 127 I CA -0.750 60.341 61.300 -0.349 0.000 1.188 127 I CB 1.950 39.748 38.000 -0.336 0.000 1.342 127 I HN 0.282 nan 8.210 nan 0.000 0.457 128 V N 5.481 125.125 119.914 -0.451 0.000 2.398 128 V HA 0.292 4.413 4.120 0.002 0.000 0.286 128 V C -0.139 175.669 176.094 -0.477 0.000 1.026 128 V CA -0.682 61.328 62.300 -0.483 0.000 0.868 128 V CB 1.740 33.321 31.823 -0.403 0.000 0.982 128 V HN 0.674 nan 8.190 nan 0.000 0.443 129 N N 3.091 121.468 118.700 -0.538 0.000 2.485 129 N HA 0.285 5.026 4.740 0.002 0.000 0.243 129 N C 0.339 175.725 175.510 -0.207 0.000 0.987 129 N CA -0.244 52.592 53.050 -0.356 0.000 0.940 129 N CB 1.271 39.554 38.487 -0.340 0.000 1.122 129 N HN 0.741 nan 8.380 nan 0.000 0.509 130 T N -0.245 114.228 114.554 -0.135 0.000 3.331 130 T HA 0.281 4.632 4.350 0.002 0.000 0.282 130 T C 0.390 175.087 174.700 -0.004 0.000 1.010 130 T CA -0.476 61.580 62.100 -0.072 0.000 0.928 130 T CB -1.197 67.620 68.868 -0.085 0.000 1.154 130 T HN 0.303 nan 8.240 nan 0.000 0.516 131 C N 2.413 121.733 119.300 0.034 0.000 2.656 131 C HA 0.443 4.904 4.460 0.002 0.000 0.391 131 C C 1.416 176.459 174.990 0.088 0.000 1.300 131 C CA -0.250 58.825 59.018 0.095 0.000 2.302 131 C CB 0.209 28.058 27.740 0.182 0.000 2.655 131 C HN 0.594 nan 8.230 nan 0.000 0.656 132 T N 3.158 117.771 114.554 0.099 0.000 2.923 132 T HA 0.026 4.377 4.350 0.002 0.000 0.304 132 T C 0.482 175.244 174.700 0.102 0.000 1.044 132 T CA 0.481 62.636 62.100 0.091 0.000 1.141 132 T CB -0.013 68.910 68.868 0.092 0.000 1.023 132 T HN 0.824 nan 8.240 nan 0.000 0.533 133 T N 4.847 119.464 114.554 0.105 0.000 2.946 133 T HA 0.097 4.448 4.350 0.002 0.000 0.312 133 T C 0.417 175.199 174.700 0.137 0.000 1.066 133 T CA 0.096 62.272 62.100 0.127 0.000 1.138 133 T CB 0.230 69.189 68.868 0.151 0.000 1.014 133 T HN 0.555 nan 8.240 nan 0.000 0.544 134 E N 0.396 120.698 120.200 0.170 0.000 2.266 134 E HA 0.544 4.895 4.350 0.002 0.000 0.268 134 E C -0.829 175.920 176.600 0.249 0.000 0.879 134 E CA -1.029 55.483 56.400 0.186 0.000 0.762 134 E CB 1.784 31.594 29.700 0.183 0.000 1.199 134 E HN 0.632 nan 8.360 nan 0.000 0.422 135 A N 3.508 126.420 122.820 0.155 0.000 2.539 135 A HA 0.411 4.732 4.320 0.002 0.000 0.306 135 A C -0.625 177.001 177.584 0.070 0.000 1.392 135 A CA -0.229 51.854 52.037 0.077 0.000 1.060 135 A CB -0.972 18.044 19.000 0.027 0.000 1.134 135 A HN 0.494 nan 8.150 nan 0.000 0.542 136 F N 1.246 121.171 119.950 -0.042 0.000 2.541 136 F HA 0.841 5.369 4.527 0.001 0.000 0.331 136 F C -0.671 175.006 175.800 -0.206 0.000 1.057 136 F CA -1.745 56.187 58.000 -0.113 0.000 0.975 136 F CB 1.352 40.280 39.000 -0.120 0.000 1.246 136 F HN 0.071 nan 8.300 nan 0.000 0.484 137 V N 2.977 122.709 119.914 -0.303 0.000 2.569 137 V HA 0.423 4.544 4.120 0.002 0.000 0.301 137 V C -2.208 173.562 176.094 -0.540 0.000 1.044 137 V CA -1.708 60.239 62.300 -0.589 0.000 0.874 137 V CB 1.790 33.387 31.823 -0.378 0.000 1.002 137 V HN 0.764 nan 8.190 nan 0.000 0.424 138 P HA 0.275 nan 4.420 nan 0.000 0.272 138 P C 0.168 177.238 177.300 -0.383 0.000 1.240 138 P CA -0.025 62.900 63.100 -0.292 0.000 0.791 138 P CB 1.119 32.741 31.700 -0.130 0.000 0.978 139 F N -0.320 119.670 119.950 0.066 0.000 2.274 139 F HA 0.177 4.705 4.527 0.001 0.000 0.288 139 F C 2.407 178.230 175.800 0.038 0.000 1.069 139 F CA 1.755 59.773 58.000 0.030 0.000 1.343 139 F CB -1.049 37.948 39.000 -0.006 0.000 1.089 139 F HN 0.552 nan 8.300 nan 0.000 0.517 140 G N -0.308 108.641 108.800 0.248 0.000 2.708 140 G HA2 -0.293 3.668 3.960 0.002 0.000 0.229 140 G HA3 -0.293 3.668 3.960 0.002 0.000 0.229 140 G C 0.311 175.290 174.900 0.131 0.000 1.236 140 G CA 0.266 45.469 45.100 0.172 0.000 0.749 140 G HN 0.305 nan 8.290 nan 0.000 0.515 141 N N 0.610 119.384 118.700 0.124 0.000 2.408 141 N HA 0.423 5.164 4.740 0.002 0.000 0.280 141 N C 0.899 176.415 175.510 0.009 0.000 1.002 141 N CA -0.021 53.066 53.050 0.062 0.000 0.907 141 N CB 1.710 40.230 38.487 0.055 0.000 1.161 141 N HN 0.485 nan 8.380 nan 0.000 0.488 142 K N 2.017 122.389 120.400 -0.047 0.000 2.113 142 K HA -0.211 4.110 4.320 0.002 0.000 0.208 142 K C 1.396 177.903 176.600 -0.156 0.000 1.047 142 K CA 1.506 57.709 56.287 -0.139 0.000 0.928 142 K CB 0.190 32.626 32.500 -0.106 0.000 0.716 142 K HN 0.608 nan 8.250 nan 0.000 0.446 143 E N 0.242 120.390 120.200 -0.086 0.000 2.118 143 E HA -0.237 4.114 4.350 0.002 0.000 0.195 143 E C 1.186 177.726 176.600 -0.100 0.000 0.992 143 E CA 1.739 58.093 56.400 -0.077 0.000 0.804 143 E CB 0.033 29.712 29.700 -0.036 0.000 0.741 143 E HN 0.355 nan 8.360 nan 0.000 0.458 144 D N 0.360 120.718 120.400 -0.069 0.000 2.144 144 D HA -0.137 4.505 4.640 0.002 0.000 0.200 144 D C 1.978 178.093 176.300 -0.309 0.000 0.978 144 D CA 0.503 54.487 54.000 -0.026 0.000 0.833 144 D CB -0.205 40.717 40.800 0.203 0.000 0.961 144 D HN 0.213 nan 8.370 nan 0.000 0.470 145 L N 0.782 121.575 121.223 -0.717 0.000 2.017 145 L HA -0.105 4.237 4.340 0.002 0.000 0.208 145 L C 2.120 178.600 176.870 -0.650 0.000 1.073 145 L CA 1.444 55.538 54.840 -1.244 0.000 0.745 145 L CB -0.626 40.740 42.059 -1.156 0.000 0.894 145 L HN -0.012 nan 8.230 nan 0.000 0.432 146 L N -0.738 120.257 121.223 -0.380 0.000 2.046 146 L HA -0.223 4.118 4.340 0.002 0.000 0.208 146 L C 2.610 179.352 176.870 -0.213 0.000 1.077 146 L CA 1.507 56.210 54.840 -0.228 0.000 0.747 146 L CB -0.671 41.323 42.059 -0.108 0.000 0.896 146 L HN 0.274 nan 8.230 nan 0.000 0.432 147 K N 0.127 120.422 120.400 -0.176 0.000 2.097 147 K HA -0.117 4.204 4.320 0.002 0.000 0.205 147 K C 2.270 178.795 176.600 -0.125 0.000 1.050 147 K CA 1.228 57.445 56.287 -0.117 0.000 0.938 147 K CB -0.207 32.253 32.500 -0.067 0.000 0.718 147 K HN 0.269 nan 8.250 nan 0.000 0.442 148 A N 1.638 124.361 122.820 -0.161 0.000 1.908 148 A HA -0.177 4.144 4.320 0.002 0.000 0.218 148 A C 2.039 179.516 177.584 -0.179 0.000 1.181 148 A CA 1.312 53.279 52.037 -0.116 0.000 0.627 148 A CB -0.443 18.529 19.000 -0.047 0.000 0.818 148 A HN 0.104 nan 8.150 nan 0.000 0.445 149 I N -0.334 120.047 120.570 -0.315 0.000 2.202 149 I HA -0.170 4.001 4.170 0.002 0.000 0.242 149 I C 2.475 178.466 176.117 -0.210 0.000 1.091 149 I CA 1.906 62.994 61.300 -0.353 0.000 1.368 149 I CB -1.343 36.242 38.000 -0.692 0.000 1.058 149 I HN 0.432 nan 8.210 nan 0.000 0.410 150 E N 1.822 121.919 120.200 -0.171 0.000 2.118 150 E HA -0.210 4.142 4.350 0.002 0.000 0.195 150 E C 1.510 178.063 176.600 -0.079 0.000 0.992 150 E CA 1.457 57.796 56.400 -0.101 0.000 0.804 150 E CB -0.193 29.460 29.700 -0.079 0.000 0.741 150 E HN 0.337 nan 8.360 nan 0.000 0.458 151 N N 0.852 119.505 118.700 -0.078 0.000 2.322 151 N HA -0.023 4.718 4.740 0.002 0.000 0.194 151 N C -0.259 175.220 175.510 -0.053 0.000 1.126 151 N CA 0.512 53.530 53.050 -0.054 0.000 0.845 151 N CB -0.055 38.407 38.487 -0.042 0.000 0.976 151 N HN 0.173 nan 8.380 nan 0.000 0.475 152 N N 1.365 120.023 118.700 -0.071 0.000 2.740 152 N HA -0.219 4.522 4.740 0.002 0.000 0.248 152 N C -1.117 174.361 175.510 -0.053 0.000 1.062 152 N CA 0.325 53.335 53.050 -0.067 0.000 0.704 152 N CB -1.111 37.345 38.487 -0.053 0.000 0.968 152 N HN 0.151 nan 8.380 nan 0.000 0.547 153 D N 0.523 120.894 120.400 -0.049 0.000 2.558 153 D HA 0.153 4.795 4.640 0.002 0.000 0.221 153 D C 1.089 177.380 176.300 -0.015 0.000 1.143 153 D CA -0.099 53.888 54.000 -0.022 0.000 1.010 153 D CB 0.168 40.966 40.800 -0.002 0.000 1.068 153 D HN 0.422 nan 8.370 nan 0.000 0.511 154 K N 0.952 121.336 120.400 -0.026 0.000 2.097 154 K HA -0.164 4.157 4.320 0.002 0.000 0.206 154 K C 2.022 178.618 176.600 -0.007 0.000 1.049 154 K CA 1.470 57.739 56.287 -0.029 0.000 0.933 154 K CB 0.191 32.666 32.500 -0.041 0.000 0.717 154 K HN 0.394 nan 8.250 nan 0.000 0.442 155 E N 1.537 121.738 120.200 0.001 0.000 2.265 155 E HA -0.197 4.154 4.350 0.002 0.000 0.196 155 E C 1.863 178.469 176.600 0.010 0.000 0.996 155 E CA 1.462 57.866 56.400 0.007 0.000 0.832 155 E CB -0.416 29.287 29.700 0.004 0.000 0.756 155 E HN 0.148 nan 8.360 nan 0.000 0.491 156 R N -0.978 119.535 120.500 0.021 0.000 2.173 156 R HA 0.274 4.615 4.340 0.002 0.000 0.208 156 R C 0.534 176.868 176.300 0.057 0.000 1.035 156 R CA 0.249 56.368 56.100 0.032 0.000 1.004 156 R CB -0.254 30.094 30.300 0.079 0.000 0.917 156 R HN 0.404 nan 8.270 nan 0.000 0.462 157 L N 0.550 121.821 121.223 0.080 0.000 2.344 157 L HA 0.411 4.752 4.340 0.002 0.000 0.272 157 L C 0.229 177.143 176.870 0.072 0.000 1.035 157 L CA -0.736 54.176 54.840 0.121 0.000 0.807 157 L CB 1.885 43.996 42.059 0.086 0.000 1.237 157 L HN 0.163 nan 8.230 nan 0.000 0.442 158 T N -1.632 112.980 114.554 0.097 0.000 2.948 158 T HA 0.538 4.889 4.350 0.002 0.000 0.285 158 T C 0.919 175.625 174.700 0.011 0.000 1.019 158 T CA -0.122 62.018 62.100 0.067 0.000 1.013 158 T CB 1.733 70.665 68.868 0.107 0.000 1.117 158 T HN 0.593 nan 8.240 nan 0.000 0.533 159 A N 1.019 123.827 122.820 -0.019 0.000 1.877 159 A HA -0.003 4.318 4.320 0.002 0.000 0.216 159 A C 2.415 179.928 177.584 -0.117 0.000 1.186 159 A CA 2.256 54.190 52.037 -0.171 0.000 0.620 159 A CB -1.859 17.088 19.000 -0.088 0.000 0.822 159 A HN 0.924 nan 8.150 nan 0.000 0.443 160 T N 0.157 114.779 114.554 0.115 0.000 2.759 160 T HA -0.200 4.151 4.350 0.002 0.000 0.269 160 T C 2.030 176.781 174.700 0.085 0.000 1.042 160 T CA 1.830 64.067 62.100 0.228 0.000 1.140 160 T CB -0.288 68.665 68.868 0.143 0.000 0.864 160 T HN 0.641 nan 8.240 nan 0.000 0.455 161 Q N 0.111 119.937 119.800 0.042 0.000 2.084 161 Q HA -0.058 4.283 4.340 0.002 0.000 0.202 161 Q C 2.568 178.697 176.000 0.215 0.000 0.978 161 Q CA 1.116 56.996 55.803 0.129 0.000 0.844 161 Q CB -0.306 28.646 28.738 0.358 0.000 0.898 161 Q HN 0.361 nan 8.270 nan 0.000 0.426 162 V N -0.039 119.913 119.914 0.063 0.000 2.358 162 V HA -0.253 3.868 4.120 0.002 0.000 0.246 162 V C 1.782 177.941 176.094 0.108 0.000 1.047 162 V CA 1.652 63.954 62.300 0.003 0.000 1.035 162 V CB -0.663 31.053 31.823 -0.178 0.000 0.658 162 V HN 0.323 nan 8.190 nan 0.000 0.452 163 Y N 0.884 121.268 120.300 0.139 0.000 2.181 163 Y HA -0.150 4.401 4.550 0.002 0.000 0.288 163 Y C 2.570 178.493 175.900 0.039 0.000 1.146 163 Y CA 0.988 59.213 58.100 0.208 0.000 1.164 163 Y CB -1.296 37.353 38.460 0.316 0.000 0.982 163 Y HN 0.192 nan 8.280 nan 0.000 0.515 164 A N -0.842 121.894 122.820 -0.140 0.000 1.933 164 A HA -0.252 4.069 4.320 0.002 0.000 0.218 164 A C 2.131 179.696 177.584 -0.032 0.000 1.175 164 A CA 1.600 53.249 52.037 -0.648 0.000 0.628 164 A CB -1.367 17.130 19.000 -0.838 0.000 0.814 164 A HN 0.557 nan 8.150 nan 0.000 0.444 165 Y N 0.616 120.992 120.300 0.128 0.000 2.070 165 Y HA -0.158 4.393 4.550 0.002 0.000 0.280 165 Y C 2.713 178.638 175.900 0.043 0.000 1.148 165 Y CA 1.716 59.867 58.100 0.086 0.000 1.125 165 Y CB -0.592 37.895 38.460 0.045 0.000 0.975 165 Y HN 0.313 nan 8.280 nan 0.000 0.492 166 A N 0.580 123.525 122.820 0.208 0.000 1.948 166 A HA -0.244 4.078 4.320 0.002 0.000 0.220 166 A C 2.396 180.113 177.584 0.221 0.000 1.177 166 A CA 2.228 54.327 52.037 0.103 0.000 0.636 166 A CB -1.608 17.392 19.000 -0.001 0.000 0.815 166 A HN 0.671 nan 8.150 nan 0.000 0.449 167 A N -0.370 122.639 122.820 0.315 0.000 1.933 167 A HA 0.160 4.481 4.320 0.002 0.000 0.218 167 A C 2.490 180.181 177.584 0.178 0.000 1.175 167 A CA 2.091 54.336 52.037 0.347 0.000 0.628 167 A CB -0.930 18.173 19.000 0.172 0.000 0.814 167 A HN 1.083 nan 8.150 nan 0.000 0.444 168 A N -0.688 122.128 122.820 -0.007 0.000 1.898 168 A HA 0.056 4.377 4.320 0.002 0.000 0.216 168 A C 1.991 179.500 177.584 -0.125 0.000 1.181 168 A CA 1.590 53.568 52.037 -0.099 0.000 0.620 168 A CB -0.499 18.393 19.000 -0.179 0.000 0.819 168 A HN 0.384 nan 8.150 nan 0.000 0.442 169 L N -1.723 119.406 121.223 -0.157 0.000 2.056 169 L HA -0.132 4.209 4.340 0.002 0.000 0.207 169 L C 2.407 179.269 176.870 -0.012 0.000 1.078 169 L CA 1.890 56.647 54.840 -0.138 0.000 0.749 169 L CB -1.237 40.716 42.059 -0.177 0.000 0.901 169 L HN 0.614 nan 8.230 nan 0.000 0.433 170 Y N 0.476 120.771 120.300 -0.008 0.000 2.145 170 Y HA -0.265 4.286 4.550 0.002 0.000 0.286 170 Y C 2.401 178.318 175.900 0.028 0.000 1.145 170 Y CA 1.465 59.610 58.100 0.075 0.000 1.148 170 Y CB -0.533 38.093 38.460 0.277 0.000 0.981 170 Y HN 0.101 nan 8.280 nan 0.000 0.507 171 A N 0.336 123.048 122.820 -0.180 0.000 1.908 171 A HA -0.295 4.026 4.320 0.002 0.000 0.218 171 A C 2.156 179.557 177.584 -0.305 0.000 1.181 171 A CA 2.118 53.974 52.037 -0.301 0.000 0.627 171 A CB -1.281 17.621 19.000 -0.163 0.000 0.818 171 A HN 0.707 nan 8.150 nan 0.000 0.445 172 N N -0.795 117.768 118.700 -0.230 0.000 2.120 172 N HA -0.150 4.591 4.740 0.002 0.000 0.188 172 N C 1.808 177.211 175.510 -0.180 0.000 1.024 172 N CA 1.809 54.737 53.050 -0.203 0.000 0.852 172 N CB -0.083 38.303 38.487 -0.168 0.000 1.003 172 N HN 0.246 nan 8.380 nan 0.000 0.424 173 K N 0.000 120.298 120.400 -0.171 0.000 2.148 173 K HA 0.036 4.357 4.320 0.002 0.000 0.204 173 K C 2.051 178.550 176.600 -0.168 0.000 1.050 173 K CA 0.899 57.107 56.287 -0.131 0.000 0.942 173 K CB -0.330 32.130 32.500 -0.067 0.000 0.724 173 K HN 0.349 nan 8.250 nan 0.000 0.446 174 R N -0.815 119.503 120.500 -0.304 0.000 2.210 174 R HA 0.006 4.347 4.340 0.002 0.000 0.203 174 R C 1.165 177.349 176.300 -0.195 0.000 1.010 174 R CA 0.984 56.902 56.100 -0.303 0.000 1.008 174 R CB 0.312 30.240 30.300 -0.620 0.000 0.923 174 R HN 0.487 nan 8.270 nan 0.000 0.469 175 G N -0.490 108.196 108.800 -0.190 0.000 2.141 175 G HA2 -0.154 3.808 3.960 0.002 0.000 0.231 175 G HA3 -0.154 3.808 3.960 0.002 0.000 0.231 175 G C 0.165 175.001 174.900 -0.105 0.000 0.984 175 G CA 0.036 45.061 45.100 -0.125 0.000 0.660 175 G HN 0.830 nan 8.290 nan 0.000 0.525 176 G N -1.766 106.931 108.800 -0.171 0.000 2.351 176 G HA2 0.656 4.617 3.960 0.002 0.000 0.472 176 G HA3 0.656 4.617 3.960 0.002 0.000 0.472 176 G C -0.423 174.450 174.900 -0.045 0.000 1.570 176 G CA 1.087 46.129 45.100 -0.097 0.000 0.921 176 G HN 2.377 nan 8.290 nan 0.000 0.674 177 A N -0.023 122.805 122.820 0.015 0.000 2.536 177 A HA 1.171 5.493 4.320 0.002 0.000 0.293 177 A C -0.313 177.327 177.584 0.093 0.000 1.119 177 A CA 0.107 52.190 52.037 0.077 0.000 0.654 177 A CB 0.874 19.959 19.000 0.140 0.000 1.291 177 A HN 2.731 nan 8.150 nan 0.000 0.439 178 A N -0.505 122.351 122.820 0.060 0.000 2.435 178 A HA 0.820 5.142 4.320 0.002 0.000 0.304 178 A C -1.563 176.031 177.584 0.016 0.000 1.064 178 A CA -0.360 51.661 52.037 -0.027 0.000 0.727 178 A CB 1.103 19.991 19.000 -0.186 0.000 1.284 178 A HN 1.794 nan 8.150 nan 0.000 0.415 179 F N 2.214 122.058 119.950 -0.176 0.000 2.507 179 F HA 0.592 5.120 4.527 0.002 0.000 0.328 179 F C -0.998 174.703 175.800 -0.166 0.000 1.136 179 F CA -0.583 57.331 58.000 -0.143 0.000 0.930 179 F CB 1.957 40.916 39.000 -0.069 0.000 1.166 179 F HN 0.330 nan 8.300 nan 0.000 0.436 180 V N 5.506 125.079 119.914 -0.569 0.000 2.328 180 V HA 0.285 4.406 4.120 0.002 0.000 0.278 180 V C -0.629 175.165 176.094 -0.501 0.000 1.021 180 V CA -0.729 61.356 62.300 -0.359 0.000 0.838 180 V CB 1.199 32.876 31.823 -0.244 0.000 0.999 180 V HN 0.681 nan 8.190 nan 0.000 0.447 181 N N 4.127 122.681 118.700 -0.244 0.000 2.546 181 N HA 0.272 5.013 4.740 0.002 0.000 0.238 181 N C 0.305 175.760 175.510 -0.093 0.000 0.984 181 N CA -0.490 52.454 53.050 -0.176 0.000 0.935 181 N CB 1.718 40.233 38.487 0.046 0.000 1.122 181 N HN 0.467 nan 8.380 nan 0.000 0.510 182 V N 2.255 122.096 119.914 -0.121 0.000 3.514 182 V HA 0.324 4.445 4.120 0.002 0.000 0.301 182 V C 0.864 176.938 176.094 -0.034 0.000 1.346 182 V CA -0.193 62.064 62.300 -0.072 0.000 1.156 182 V CB -1.489 30.277 31.823 -0.094 0.000 1.029 182 V HN 0.556 nan 8.190 nan 0.000 0.428 183 I N -3.564 116.990 120.570 -0.026 0.000 2.947 183 I HA 0.611 4.782 4.170 0.002 0.000 0.314 183 I C -1.864 174.255 176.117 0.003 0.000 1.028 183 I CA -2.519 58.785 61.300 0.006 0.000 1.077 183 I CB 1.748 39.759 38.000 0.018 0.000 1.274 183 I HN -0.166 nan 8.210 nan 0.000 0.485 184 P HA -0.043 nan 4.420 nan 0.000 0.220 184 P C 0.256 177.476 177.300 -0.133 0.000 1.148 184 P CA 0.970 64.107 63.100 0.062 0.000 0.803 184 P CB -0.180 31.628 31.700 0.180 0.000 0.782 185 T N 1.814 116.109 114.554 -0.431 0.000 2.905 185 T HA -0.013 4.338 4.350 0.002 0.000 0.299 185 T C 0.104 174.453 174.700 -0.585 0.000 1.024 185 T CA 0.175 61.576 62.100 -1.165 0.000 1.151 185 T CB -0.440 68.050 68.868 -0.629 0.000 0.987 185 T HN -0.152 nan 8.240 nan 0.000 0.535 186 F N 4.381 123.782 119.950 -0.915 0.000 2.557 186 F HA 0.124 4.652 4.527 0.002 0.000 0.384 186 F C 1.082 176.741 175.800 -0.235 0.000 1.057 186 F CA -0.943 56.889 58.000 -0.280 0.000 1.169 186 F CB -0.416 38.574 39.000 -0.016 0.000 1.070 186 F HN 0.438 nan 8.300 nan 0.000 0.554 187 I N 1.814 122.368 120.570 -0.027 0.000 3.669 187 I HA 0.061 4.232 4.170 0.002 0.000 0.255 187 I C 2.215 178.354 176.117 0.036 0.000 1.144 187 I CA 0.761 61.977 61.300 -0.140 0.000 1.447 187 I CB -1.342 36.541 38.000 -0.195 0.000 1.622 187 I HN 0.456 nan 8.210 nan 0.000 0.435 188 A N 1.225 124.072 122.820 0.044 0.000 1.978 188 A HA -0.155 4.166 4.320 0.002 0.000 0.220 188 A C 1.644 179.238 177.584 0.015 0.000 1.170 188 A CA 1.712 53.786 52.037 0.062 0.000 0.636 188 A CB -0.690 18.354 19.000 0.073 0.000 0.810 188 A HN 0.516 nan 8.150 nan 0.000 0.448 189 N N 0.015 118.661 118.700 -0.089 0.000 2.268 189 N HA 0.004 4.745 4.740 0.002 0.000 0.204 189 N C -0.752 174.732 175.510 -0.045 0.000 1.124 189 N CA 0.178 53.090 53.050 -0.229 0.000 0.838 189 N CB 0.339 38.368 38.487 -0.763 0.000 0.994 189 N HN 0.370 nan 8.380 nan 0.000 0.489 190 D N 0.697 121.192 120.400 0.158 0.000 2.441 190 D HA 0.247 4.888 4.640 0.002 0.000 0.231 190 D C -1.878 174.578 176.300 0.260 0.000 1.073 190 D CA -2.187 51.999 54.000 0.311 0.000 0.850 190 D CB 1.978 43.077 40.800 0.499 0.000 1.062 190 D HN -0.102 nan 8.370 nan 0.000 0.524 191 P HA -0.120 nan 4.420 nan 0.000 0.220 191 P C 1.006 178.378 177.300 0.120 0.000 1.144 191 P CA 1.061 64.241 63.100 0.134 0.000 0.800 191 P CB 0.312 32.074 31.700 0.104 0.000 0.772 192 A N -1.455 121.443 122.820 0.131 0.000 1.908 192 A HA -0.190 4.131 4.320 0.002 0.000 0.218 192 A C 1.884 179.423 177.584 -0.075 0.000 1.181 192 A CA 1.538 53.570 52.037 -0.008 0.000 0.627 192 A CB -1.677 17.281 19.000 -0.069 0.000 0.818 192 A HN 0.124 nan 8.150 nan 0.000 0.445 193 F N -0.667 119.324 119.950 0.067 0.000 2.293 193 F HA -0.036 4.491 4.527 0.001 0.000 0.297 193 F C 2.356 178.172 175.800 0.027 0.000 1.089 193 F CA 1.082 59.104 58.000 0.036 0.000 1.377 193 F CB -0.240 38.787 39.000 0.045 0.000 1.051 193 F HN 0.009 nan 8.300 nan 0.000 0.511 194 V N -0.045 119.997 119.914 0.215 0.000 2.343 194 V HA -0.289 3.832 4.120 0.002 0.000 0.247 194 V C 2.320 178.470 176.094 0.094 0.000 1.051 194 V CA 2.187 64.573 62.300 0.143 0.000 1.036 194 V CB -0.571 31.325 31.823 0.121 0.000 0.654 194 V HN 0.339 nan 8.190 nan 0.000 0.451 195 E N -0.035 120.204 120.200 0.065 0.000 2.047 195 E HA -0.251 4.100 4.350 0.002 0.000 0.191 195 E C 2.189 178.789 176.600 -0.001 0.000 0.987 195 E CA 1.380 57.797 56.400 0.029 0.000 0.799 195 E CB -0.150 29.556 29.700 0.010 0.000 0.752 195 E HN 0.435 nan 8.360 nan 0.000 0.449 196 L N 0.793 122.000 121.223 -0.028 0.000 2.042 196 L HA -0.152 4.189 4.340 0.002 0.000 0.210 196 L C 2.242 179.084 176.870 -0.048 0.000 1.076 196 L CA 2.201 56.999 54.840 -0.069 0.000 0.749 196 L CB -0.599 41.388 42.059 -0.121 0.000 0.893 196 L HN 0.207 nan 8.230 nan 0.000 0.432 197 A N -0.655 122.172 122.820 0.011 0.000 1.877 197 A HA -0.230 4.091 4.320 0.002 0.000 0.216 197 A C 2.309 179.895 177.584 0.002 0.000 1.186 197 A CA 1.949 53.994 52.037 0.013 0.000 0.620 197 A CB -0.507 18.541 19.000 0.080 0.000 0.822 197 A HN 0.503 nan 8.150 nan 0.000 0.443 198 K N -0.273 120.157 120.400 0.050 0.000 2.097 198 K HA -0.156 4.165 4.320 0.002 0.000 0.206 198 K C 1.793 178.401 176.600 0.013 0.000 1.049 198 K CA 1.664 58.002 56.287 0.086 0.000 0.933 198 K CB -0.160 32.394 32.500 0.091 0.000 0.717 198 K HN 0.609 nan 8.250 nan 0.000 0.442 199 E N 0.205 120.386 120.200 -0.032 0.000 2.358 199 E HA -0.020 4.331 4.350 0.002 0.000 0.195 199 E C 0.676 177.200 176.600 -0.126 0.000 1.010 199 E CA 0.403 56.766 56.400 -0.062 0.000 0.856 199 E CB 0.228 29.893 29.700 -0.058 0.000 0.795 199 E HN 0.243 nan 8.360 nan 0.000 0.504 200 N N 0.868 119.461 118.700 -0.178 0.000 2.291 200 N HA 0.073 4.814 4.740 0.002 0.000 0.244 200 N C -0.773 174.507 175.510 -0.384 0.000 1.216 200 N CA 0.028 52.937 53.050 -0.235 0.000 0.879 200 N CB 0.701 39.072 38.487 -0.193 0.000 1.167 200 N HN 0.083 nan 8.380 nan 0.000 0.515 201 N N 0.608 118.916 118.700 -0.653 0.000 2.754 201 N HA -0.202 4.539 4.740 0.002 0.000 0.248 201 N C -0.808 174.108 175.510 -0.990 0.000 1.093 201 N CA 0.422 52.592 53.050 -1.467 0.000 0.699 201 N CB -1.283 36.625 38.487 -0.964 0.000 1.016 201 N HN 0.256 nan 8.380 nan 0.000 0.552 202 L N 0.424 121.386 121.223 -0.435 0.000 2.333 202 L HA 0.505 4.846 4.340 0.002 0.000 0.280 202 L C -0.319 176.669 176.870 0.196 0.000 1.004 202 L CA -0.745 54.067 54.840 -0.046 0.000 0.820 202 L CB 2.001 44.042 42.059 -0.030 0.000 1.247 202 L HN -0.066 nan 8.230 nan 0.000 0.416 203 V N 5.582 125.633 119.914 0.229 0.000 2.509 203 V HA 0.506 4.627 4.120 0.002 0.000 0.284 203 V C -0.247 175.834 176.094 -0.021 0.000 1.047 203 V CA -0.580 61.789 62.300 0.115 0.000 0.952 203 V CB 1.531 33.344 31.823 -0.017 0.000 0.988 203 V HN 0.530 nan 8.190 nan 0.000 0.469 204 V N 5.199 125.120 119.914 0.011 0.000 2.487 204 V HA 0.533 4.654 4.120 0.002 0.000 0.298 204 V C -0.842 175.325 176.094 0.123 0.000 1.028 204 V CA -0.496 61.842 62.300 0.063 0.000 0.860 204 V CB 1.607 33.522 31.823 0.152 0.000 0.991 204 V HN 0.623 nan 8.190 nan 0.000 0.427 205 F N 2.645 122.622 119.950 0.044 0.000 2.443 205 F HA 0.949 5.477 4.527 0.002 0.000 0.335 205 F C 0.765 176.555 175.800 -0.017 0.000 1.104 205 F CA -1.035 56.949 58.000 -0.026 0.000 1.013 205 F CB 1.877 40.819 39.000 -0.097 0.000 1.136 205 F HN 0.683 nan 8.300 nan 0.000 0.470 206 G N 1.758 110.661 108.800 0.172 0.000 2.349 206 G HA2 0.399 4.361 3.960 0.002 0.000 0.294 206 G HA3 0.399 4.361 3.960 0.002 0.000 0.294 206 G C -2.302 172.616 174.900 0.031 0.000 1.380 206 G CA -0.917 44.228 45.100 0.076 0.000 0.811 206 G HN 0.362 nan 8.290 nan 0.000 0.519 207 D N 0.168 120.566 120.400 -0.003 0.000 2.433 207 D HA 0.571 5.212 4.640 0.002 0.000 0.236 207 D C -0.769 175.533 176.300 0.005 0.000 1.026 207 D CA 0.392 54.393 54.000 0.001 0.000 0.884 207 D CB 2.177 42.973 40.800 -0.006 0.000 1.384 207 D HN 0.497 nan 8.370 nan 0.000 0.477 208 D N 0.217 120.622 120.400 0.007 0.000 4.874 208 D HA -0.073 4.569 4.640 0.002 0.000 0.228 208 D C 0.059 176.355 176.300 -0.006 0.000 1.423 208 D CA 0.321 54.330 54.000 0.016 0.000 1.130 208 D CB -0.267 40.561 40.800 0.046 0.000 0.564 208 D HN 0.531 nan 8.370 nan 0.000 0.272 209 G N 2.465 111.258 108.800 -0.011 0.000 2.414 209 G HA2 0.451 4.412 3.960 0.002 0.000 0.236 209 G HA3 0.451 4.412 3.960 0.002 0.000 0.236 209 G C 0.617 175.491 174.900 -0.043 0.000 1.293 209 G CA 0.111 45.197 45.100 -0.024 0.000 0.869 209 G HN 0.932 nan 8.290 nan 0.000 0.556 210 A N 2.592 125.358 122.820 -0.090 0.000 2.990 210 A HA 0.586 4.907 4.320 0.002 0.000 0.282 210 A C 0.965 178.454 177.584 -0.157 0.000 1.688 210 A CA 0.289 52.231 52.037 -0.157 0.000 1.391 210 A CB -0.628 18.201 19.000 -0.286 0.000 1.112 210 A HN 1.245 nan 8.150 nan 0.000 0.588 211 T N -2.195 112.307 114.554 -0.086 0.000 2.864 211 T HA 0.861 5.212 4.350 0.002 0.000 0.289 211 T C 0.441 175.133 174.700 -0.013 0.000 1.082 211 T CA 0.163 62.229 62.100 -0.056 0.000 1.009 211 T CB 1.395 70.263 68.868 -0.000 0.000 1.234 211 T HN 2.224 nan 8.240 nan 0.000 0.526 212 G N 0.467 109.296 108.800 0.049 0.000 2.527 212 G HA2 0.223 4.184 3.960 0.002 0.000 0.227 212 G HA3 0.223 4.184 3.960 0.002 0.000 0.227 212 G C 0.929 175.939 174.900 0.182 0.000 1.291 212 G CA 0.413 45.576 45.100 0.105 0.000 0.904 212 G HN 1.731 nan 8.290 nan 0.000 0.577 213 A N -1.763 121.136 122.820 0.132 0.000 1.968 213 A HA 0.245 4.566 4.320 0.002 0.000 0.217 213 A C 2.551 180.214 177.584 0.132 0.000 1.169 213 A CA 2.926 55.063 52.037 0.166 0.000 0.638 213 A CB -0.863 18.165 19.000 0.046 0.000 0.812 213 A HN 1.407 nan 8.150 nan 0.000 0.446 214 T N 0.769 115.346 114.554 0.040 0.000 2.746 214 T HA -0.063 4.288 4.350 0.002 0.000 0.267 214 T C -0.264 174.408 174.700 -0.047 0.000 1.039 214 T CA 1.797 63.892 62.100 -0.009 0.000 1.142 214 T CB -1.069 67.781 68.868 -0.029 0.000 0.866 214 T HN 0.392 nan 8.240 nan 0.000 0.444 215 P HA -0.000 nan 4.420 nan 0.000 0.218 215 P C 0.876 178.030 177.300 -0.245 0.000 1.149 215 P CA 0.827 63.790 63.100 -0.229 0.000 0.817 215 P CB -0.152 31.334 31.700 -0.357 0.000 0.785 216 F N -0.536 119.378 119.950 -0.060 0.000 2.113 216 F HA -0.136 4.392 4.527 0.002 0.000 0.297 216 F C 2.348 178.120 175.800 -0.046 0.000 1.103 216 F CA 1.514 59.485 58.000 -0.048 0.000 1.248 216 F CB -1.737 37.236 39.000 -0.045 0.000 0.999 216 F HN -0.132 nan 8.300 nan 0.000 0.475 217 T N -0.054 114.578 114.554 0.130 0.000 2.720 217 T HA -0.235 4.116 4.350 0.002 0.000 0.268 217 T C 2.271 176.965 174.700 -0.010 0.000 1.037 217 T CA 1.418 63.543 62.100 0.042 0.000 1.144 217 T CB -0.706 68.168 68.868 0.010 0.000 0.864 217 T HN 0.294 nan 8.240 nan 0.000 0.444 218 A N 2.004 124.799 122.820 -0.042 0.000 1.902 218 A HA -0.146 4.175 4.320 0.002 0.000 0.217 218 A C 2.106 179.656 177.584 -0.057 0.000 1.181 218 A CA 1.679 53.671 52.037 -0.075 0.000 0.623 218 A CB -0.594 18.345 19.000 -0.102 0.000 0.818 218 A HN 0.376 nan 8.150 nan 0.000 0.443 219 D N 0.009 120.391 120.400 -0.030 0.000 2.104 219 D HA -0.123 4.518 4.640 0.002 0.000 0.194 219 D C 2.101 178.473 176.300 0.119 0.000 0.994 219 D CA 1.619 55.639 54.000 0.033 0.000 0.830 219 D CB -0.654 40.174 40.800 0.046 0.000 0.959 219 D HN 0.239 nan 8.370 nan 0.000 0.452 220 V N 1.367 121.327 119.914 0.075 0.000 2.295 220 V HA -0.220 3.902 4.120 0.002 0.000 0.246 220 V C 2.717 178.807 176.094 -0.007 0.000 1.049 220 V CA 1.151 63.478 62.300 0.045 0.000 1.024 220 V CB -0.586 31.244 31.823 0.012 0.000 0.648 220 V HN 0.190 nan 8.190 nan 0.000 0.447 221 L N -0.104 121.090 121.223 -0.048 0.000 2.079 221 L HA -0.182 4.159 4.340 0.002 0.000 0.210 221 L C 2.645 179.450 176.870 -0.108 0.000 1.081 221 L CA 1.684 56.462 54.840 -0.102 0.000 0.752 221 L CB -0.700 41.281 42.059 -0.131 0.000 0.896 221 L HN 0.319 nan 8.230 nan 0.000 0.433 222 S N -1.190 114.449 115.700 -0.101 0.000 2.356 222 S HA -0.216 4.255 4.470 0.002 0.000 0.223 222 S C 1.832 176.305 174.600 -0.212 0.000 1.032 222 S CA 1.372 59.471 58.200 -0.168 0.000 1.005 222 S CB -0.377 62.694 63.200 -0.214 0.000 0.867 222 S HN 0.513 nan 8.310 nan 0.000 0.449 223 H N 1.073 120.081 119.070 -0.104 0.000 2.389 223 H HA 0.129 4.686 4.556 0.002 0.000 0.299 223 H C 1.972 177.219 175.328 -0.135 0.000 1.081 223 H CA 1.086 57.069 56.048 -0.108 0.000 1.345 223 H CB -0.250 29.450 29.762 -0.103 0.000 1.393 223 H HN 0.224 nan 8.280 nan 0.000 0.520 224 L N -0.194 120.983 121.223 -0.077 0.000 2.046 224 L HA -0.167 4.174 4.340 0.002 0.000 0.208 224 L C 2.757 179.571 176.870 -0.093 0.000 1.077 224 L CA 0.878 55.613 54.840 -0.175 0.000 0.747 224 L CB -0.584 41.297 42.059 -0.296 0.000 0.896 224 L HN 0.342 nan 8.230 nan 0.000 0.432 225 A N -0.274 122.499 122.820 -0.078 0.000 1.892 225 A HA -0.283 4.038 4.320 0.002 0.000 0.218 225 A C 2.244 179.815 177.584 -0.022 0.000 1.188 225 A CA 1.784 53.800 52.037 -0.036 0.000 0.631 225 A CB -0.599 18.361 19.000 -0.066 0.000 0.822 225 A HN 0.489 nan 8.150 nan 0.000 0.447 226 Q N -0.933 118.833 119.800 -0.056 0.000 2.152 226 Q HA -0.181 4.161 4.340 0.002 0.000 0.206 226 Q C 1.846 177.837 176.000 -0.015 0.000 0.985 226 Q CA 1.622 57.398 55.803 -0.046 0.000 0.863 226 Q CB -0.160 28.533 28.738 -0.075 0.000 0.904 226 Q HN 0.626 nan 8.270 nan 0.000 0.422 227 R N 0.373 120.868 120.500 -0.009 0.000 2.334 227 R HA 0.035 4.376 4.340 0.002 0.000 0.220 227 R C 0.132 176.455 176.300 0.038 0.000 0.917 227 R CA -0.023 56.082 56.100 0.008 0.000 1.073 227 R CB 0.086 30.386 30.300 0.001 0.000 1.056 227 R HN 0.185 nan 8.270 nan 0.000 0.506 228 N N 1.737 120.465 118.700 0.048 0.000 2.740 228 N HA -0.199 4.542 4.740 0.002 0.000 0.248 228 N C -1.240 174.347 175.510 0.129 0.000 1.062 228 N CA 0.623 53.728 53.050 0.091 0.000 0.704 228 N CB -0.647 37.892 38.487 0.087 0.000 0.968 228 N HN 0.241 nan 8.380 nan 0.000 0.547 229 R N 0.791 121.354 120.500 0.104 0.000 2.254 229 R HA 0.190 4.531 4.340 0.002 0.000 0.318 229 R C -0.390 176.034 176.300 0.208 0.000 1.031 229 R CA -0.632 55.563 56.100 0.159 0.000 0.905 229 R CB 0.629 30.945 30.300 0.027 0.000 1.050 229 R HN 0.256 nan 8.270 nan 0.000 0.456 230 Y N 3.524 123.925 120.300 0.169 0.000 2.436 230 Y HA 0.120 4.672 4.550 0.002 0.000 0.343 230 Y C -0.305 175.738 175.900 0.239 0.000 1.008 230 Y CA -0.366 57.828 58.100 0.157 0.000 1.241 230 Y CB 0.774 39.258 38.460 0.039 0.000 1.153 230 Y HN 0.252 nan 8.280 nan 0.000 0.521 231 V N 8.674 128.436 119.914 -0.253 0.000 2.427 231 V HA 0.067 4.188 4.120 0.002 0.000 0.268 231 V C 0.822 176.836 176.094 -0.133 0.000 1.046 231 V CA -0.050 62.202 62.300 -0.081 0.000 0.970 231 V CB 0.958 32.734 31.823 -0.077 0.000 1.001 231 V HN 0.867 nan 8.190 nan 0.000 0.476 232 K N 2.693 123.144 120.400 0.084 0.000 2.137 232 K HA 0.083 4.404 4.320 0.002 0.000 0.202 232 K C -0.053 176.627 176.600 0.132 0.000 1.052 232 K CA 1.123 57.508 56.287 0.163 0.000 0.961 232 K CB 0.223 32.833 32.500 0.184 0.000 0.741 232 K HN 1.018 nan 8.250 nan 0.000 0.452 233 D N -2.078 118.385 120.400 0.106 0.000 2.685 233 D HA 0.265 4.906 4.640 0.002 0.000 0.236 233 D C -1.335 175.024 176.300 0.099 0.000 1.233 233 D CA -0.824 53.247 54.000 0.118 0.000 0.760 233 D CB 1.612 42.498 40.800 0.144 0.000 1.410 233 D HN -0.269 nan 8.370 nan 0.000 0.439 234 V N -0.060 119.928 119.914 0.123 0.000 2.569 234 V HA 0.844 4.965 4.120 0.002 0.000 0.301 234 V C -0.669 175.512 176.094 0.144 0.000 1.044 234 V CA -0.588 61.775 62.300 0.104 0.000 0.874 234 V CB 1.334 33.195 31.823 0.063 0.000 1.002 234 V HN 1.011 nan 8.190 nan 0.000 0.424 235 A N 4.278 127.184 122.820 0.144 0.000 2.343 235 A HA 0.874 5.196 4.320 0.002 0.000 0.316 235 A C -0.770 176.818 177.584 0.007 0.000 1.104 235 A CA -0.587 51.490 52.037 0.067 0.000 0.768 235 A CB 1.776 20.836 19.000 0.100 0.000 1.213 235 A HN 0.794 nan 8.150 nan 0.000 0.456 236 Q N 1.745 121.452 119.800 -0.156 0.000 2.323 236 Q HA 0.679 5.020 4.340 0.002 0.000 0.271 236 Q C -2.127 173.690 176.000 -0.305 0.000 1.048 236 Q CA -0.419 55.324 55.803 -0.100 0.000 0.792 236 Q CB 1.382 30.102 28.738 -0.029 0.000 1.280 236 Q HN 0.622 nan 8.270 nan 0.000 0.441 237 F N 3.192 123.169 119.950 0.045 0.000 2.520 237 F HA 0.530 5.058 4.527 0.002 0.000 0.322 237 F C -0.150 175.620 175.800 -0.049 0.000 1.103 237 F CA -0.794 57.231 58.000 0.042 0.000 0.926 237 F CB 1.768 40.787 39.000 0.031 0.000 1.154 237 F HN 0.479 nan 8.300 nan 0.000 0.453 238 N N 4.219 122.991 118.700 0.120 0.000 2.336 238 N HA 0.647 5.388 4.740 0.002 0.000 0.290 238 N C -1.626 173.874 175.510 -0.017 0.000 1.058 238 N CA -0.395 52.654 53.050 -0.001 0.000 0.865 238 N CB 3.071 41.523 38.487 -0.058 0.000 1.581 238 N HN 0.743 nan 8.380 nan 0.000 0.480 239 I N -0.159 120.412 120.570 0.001 0.000 2.827 239 I HA 0.777 4.949 4.170 0.002 0.000 0.298 239 I C -0.836 175.294 176.117 0.021 0.000 1.235 239 I CA -0.349 60.950 61.300 -0.002 0.000 1.021 239 I CB 2.187 40.256 38.000 0.114 0.000 1.259 239 I HN 0.780 nan 8.210 nan 0.000 0.427 240 G N 2.741 111.567 108.800 0.043 0.000 2.606 240 G HA2 0.469 4.430 3.960 0.002 0.000 0.300 240 G HA3 0.469 4.430 3.960 0.002 0.000 0.300 240 G C -0.390 174.672 174.900 0.269 0.000 1.360 240 G CA -0.093 45.145 45.100 0.230 0.000 0.783 240 G HN 0.803 nan 8.290 nan 0.000 0.484 241 G N -0.399 108.511 108.800 0.184 0.000 3.453 241 G HA2 0.246 4.207 3.960 0.002 0.000 0.263 241 G HA3 0.246 4.207 3.960 0.002 0.000 0.263 241 G C 0.005 174.971 174.900 0.110 0.000 1.060 241 G CA -0.248 44.816 45.100 -0.061 0.000 0.793 241 G HN 0.348 nan 8.290 nan 0.000 0.532 242 N N 0.890 119.627 118.700 0.061 0.000 2.514 242 N HA 0.125 4.866 4.740 0.002 0.000 0.277 242 N C 1.310 176.770 175.510 -0.083 0.000 1.126 242 N CA -0.395 52.556 53.050 -0.165 0.000 0.978 242 N CB 1.608 39.748 38.487 -0.579 0.000 1.106 242 N HN 0.018 nan 8.380 nan 0.000 0.461 243 M N 1.150 120.773 119.600 0.039 0.000 2.202 243 M HA -0.236 4.245 4.480 0.002 0.000 0.262 243 M C 0.951 177.200 176.300 -0.085 0.000 1.063 243 M CA 1.752 57.053 55.300 0.002 0.000 1.097 243 M CB -0.055 32.561 32.600 0.028 0.000 1.382 243 M HN 0.500 nan 8.290 nan 0.000 0.413 244 D N -0.037 120.262 120.400 -0.169 0.000 2.221 244 D HA -0.192 4.450 4.640 0.002 0.000 0.204 244 D C 1.323 177.625 176.300 0.004 0.000 0.982 244 D CA 1.348 55.278 54.000 -0.117 0.000 0.857 244 D CB -0.134 40.566 40.800 -0.167 0.000 0.934 244 D HN 0.440 nan 8.370 nan 0.000 0.475 245 F N -0.039 119.986 119.950 0.126 0.000 2.546 245 F HA 0.088 4.616 4.527 0.002 0.000 0.298 245 F C 1.608 177.442 175.800 0.057 0.000 1.120 245 F CA 0.473 58.550 58.000 0.129 0.000 1.456 245 F CB -0.462 38.675 39.000 0.229 0.000 1.088 245 F HN 0.080 nan 8.300 nan 0.000 0.572 246 L N -0.997 120.283 121.223 0.094 0.000 2.667 246 L HA 0.303 4.644 4.340 0.002 0.000 0.232 246 L C 2.194 179.072 176.870 0.013 0.000 1.138 246 L CA 0.136 54.968 54.840 -0.014 0.000 0.921 246 L CB -0.500 41.438 42.059 -0.202 0.000 1.180 246 L HN 0.043 nan 8.230 nan 0.000 0.487 247 A N 0.298 123.149 122.820 0.053 0.000 1.972 247 A HA -0.001 4.320 4.320 0.002 0.000 0.219 247 A C 1.133 178.751 177.584 0.056 0.000 1.169 247 A CA 0.935 53.004 52.037 0.052 0.000 0.635 247 A CB -0.148 18.897 19.000 0.074 0.000 0.810 247 A HN 0.288 nan 8.150 nan 0.000 0.446 248 L N 0.938 122.201 121.223 0.066 0.000 2.317 248 L HA 0.319 4.660 4.340 0.002 0.000 0.281 248 L C 0.631 177.526 176.870 0.041 0.000 1.024 248 L CA -0.706 54.169 54.840 0.058 0.000 0.810 248 L CB 1.751 43.851 42.059 0.069 0.000 1.240 248 L HN 0.343 nan 8.230 nan 0.000 0.427 249 T N -2.554 112.017 114.554 0.029 0.000 2.766 249 T HA 0.042 4.393 4.350 0.002 0.000 0.295 249 T C 0.720 175.431 174.700 0.018 0.000 1.024 249 T CA -0.636 61.476 62.100 0.021 0.000 1.018 249 T CB 1.071 69.948 68.868 0.015 0.000 1.002 249 T HN 0.473 nan 8.240 nan 0.000 0.532 250 D N 0.390 120.799 120.400 0.015 0.000 2.123 250 D HA -0.077 4.565 4.640 0.002 0.000 0.196 250 D C 1.700 178.000 176.300 -0.001 0.000 0.992 250 D CA 1.202 55.207 54.000 0.009 0.000 0.833 250 D CB -0.346 40.460 40.800 0.010 0.000 0.954 250 D HN 0.604 nan 8.370 nan 0.000 0.455 251 D N -0.532 119.867 120.400 -0.001 0.000 2.097 251 D HA -0.082 4.560 4.640 0.002 0.000 0.195 251 D C 2.158 178.450 176.300 -0.014 0.000 0.989 251 D CA 1.488 55.483 54.000 -0.009 0.000 0.827 251 D CB -0.712 40.085 40.800 -0.005 0.000 0.966 251 D HN 0.275 nan 8.370 nan 0.000 0.456 252 G N 0.590 109.387 108.800 -0.004 0.000 2.440 252 G HA2 -0.289 3.672 3.960 0.002 0.000 0.218 252 G HA3 -0.289 3.672 3.960 0.002 0.000 0.218 252 G C 1.595 176.485 174.900 -0.016 0.000 1.154 252 G CA 0.786 45.883 45.100 -0.005 0.000 0.767 252 G HN 0.255 nan 8.290 nan 0.000 0.552 253 K N 0.268 120.664 120.400 -0.006 0.000 2.063 253 K HA -0.095 4.226 4.320 0.002 0.000 0.208 253 K C 2.400 178.973 176.600 -0.046 0.000 1.048 253 K CA 1.243 57.521 56.287 -0.015 0.000 0.928 253 K CB -0.130 32.369 32.500 -0.002 0.000 0.713 253 K HN 0.151 nan 8.250 nan 0.000 0.442 254 N N 1.039 119.712 118.700 -0.045 0.000 2.166 254 N HA -0.175 4.566 4.740 0.002 0.000 0.186 254 N C 1.566 177.026 175.510 -0.084 0.000 1.019 254 N CA 1.033 54.046 53.050 -0.062 0.000 0.856 254 N CB -0.085 38.375 38.487 -0.046 0.000 0.993 254 N HN 0.209 nan 8.380 nan 0.000 0.426 255 K N 0.519 120.875 120.400 -0.074 0.000 2.097 255 K HA 0.069 4.390 4.320 0.002 0.000 0.205 255 K C 1.233 177.766 176.600 -0.111 0.000 1.050 255 K CA 1.025 57.264 56.287 -0.080 0.000 0.938 255 K CB 0.127 32.589 32.500 -0.063 0.000 0.718 255 K HN 0.003 nan 8.250 nan 0.000 0.442 256 S N -0.082 115.529 115.700 -0.149 0.000 2.517 256 S HA -0.044 4.427 4.470 0.002 0.000 0.214 256 S C 1.406 175.878 174.600 -0.213 0.000 0.991 256 S CA 0.191 58.251 58.200 -0.232 0.000 0.906 256 S CB 0.611 63.602 63.200 -0.348 0.000 0.789 256 S HN 0.266 nan 8.310 nan 0.000 0.513 257 K N 2.372 122.662 120.400 -0.183 0.000 2.089 257 K HA -0.173 4.148 4.320 0.002 0.000 0.210 257 K C 1.814 178.259 176.600 -0.258 0.000 1.048 257 K CA 1.993 58.179 56.287 -0.168 0.000 0.926 257 K CB -0.741 31.674 32.500 -0.141 0.000 0.714 257 K HN 0.670 nan 8.250 nan 0.000 0.448 258 E N -1.580 118.342 120.200 -0.464 0.000 2.171 258 E HA -0.193 4.158 4.350 0.002 0.000 0.197 258 E C 1.586 177.759 176.600 -0.710 0.000 0.997 258 E CA 2.121 58.103 56.400 -0.696 0.000 0.810 258 E CB -0.187 28.850 29.700 -1.105 0.000 0.738 258 E HN 0.709 nan 8.360 nan 0.000 0.467 259 F N -1.087 118.753 119.950 -0.183 0.000 2.622 259 F HA 0.096 4.624 4.527 0.002 0.000 0.288 259 F C 2.432 178.261 175.800 0.048 0.000 1.120 259 F CA 0.864 58.762 58.000 -0.171 0.000 1.423 259 F CB -0.128 38.458 39.000 -0.690 0.000 1.127 259 F HN 0.006 nan 8.300 nan 0.000 0.588 260 T N -2.520 112.107 114.554 0.122 0.000 3.081 260 T HA 0.102 4.453 4.350 0.002 0.000 0.250 260 T C 0.753 175.528 174.700 0.125 0.000 1.100 260 T CA -0.152 62.064 62.100 0.194 0.000 1.038 260 T CB -0.310 68.645 68.868 0.144 0.000 0.962 260 T HN -0.043 nan 8.240 nan 0.000 0.516 261 K N 2.384 122.823 120.400 0.065 0.000 2.448 261 K HA 0.246 4.567 4.320 0.002 0.000 0.278 261 K C 0.272 176.925 176.600 0.088 0.000 1.009 261 K CA -0.146 56.168 56.287 0.045 0.000 0.995 261 K CB 0.553 33.058 32.500 0.007 0.000 0.917 261 K HN 0.166 nan 8.250 nan 0.000 0.481 262 S N 0.893 116.636 115.700 0.071 0.000 2.580 262 S HA 0.040 4.511 4.470 0.002 0.000 0.274 262 S C 0.810 175.424 174.600 0.023 0.000 1.329 262 S CA -0.580 57.646 58.200 0.042 0.000 1.036 262 S CB 0.569 63.766 63.200 -0.006 0.000 0.919 262 S HN 0.649 nan 8.310 nan 0.000 0.515 263 S N 3.757 119.456 115.700 -0.002 0.000 2.578 263 S HA 0.120 4.591 4.470 0.002 0.000 0.231 263 S C 1.372 175.913 174.600 -0.098 0.000 0.994 263 S CA -0.353 57.827 58.200 -0.034 0.000 0.956 263 S CB -0.196 63.008 63.200 0.006 0.000 0.870 263 S HN 0.634 nan 8.310 nan 0.000 0.494 264 I N 2.431 122.930 120.570 -0.118 0.000 2.194 264 I HA -0.173 3.998 4.170 0.002 0.000 0.246 264 I C 2.137 178.138 176.117 -0.193 0.000 1.093 264 I CA 1.294 62.512 61.300 -0.136 0.000 1.355 264 I CB -0.372 37.553 38.000 -0.125 0.000 1.046 264 I HN 0.239 nan 8.210 nan 0.000 0.413 265 V N 0.483 120.221 119.914 -0.294 0.000 2.295 265 V HA -0.309 3.812 4.120 0.002 0.000 0.246 265 V C 2.535 178.448 176.094 -0.302 0.000 1.049 265 V CA 2.315 64.413 62.300 -0.338 0.000 1.024 265 V CB -0.878 30.646 31.823 -0.498 0.000 0.648 265 V HN 0.441 nan 8.190 nan 0.000 0.447 266 K N -0.282 119.976 120.400 -0.237 0.000 2.155 266 K HA -0.185 4.136 4.320 0.002 0.000 0.203 266 K C 1.806 178.321 176.600 -0.142 0.000 1.052 266 K CA 1.476 57.655 56.287 -0.179 0.000 0.948 266 K CB -0.167 32.284 32.500 -0.082 0.000 0.728 266 K HN 0.428 nan 8.250 nan 0.000 0.448 267 D N 0.784 121.113 120.400 -0.118 0.000 2.104 267 D HA -0.170 4.471 4.640 0.002 0.000 0.194 267 D C 1.766 178.009 176.300 -0.094 0.000 0.994 267 D CA 1.058 55.010 54.000 -0.080 0.000 0.830 267 D CB 0.049 40.812 40.800 -0.063 0.000 0.959 267 D HN 0.185 nan 8.370 nan 0.000 0.452 268 I N 0.050 120.540 120.570 -0.134 0.000 2.339 268 I HA -0.051 4.120 4.170 0.002 0.000 0.245 268 I C 2.374 178.393 176.117 -0.164 0.000 1.096 268 I CA 0.609 61.829 61.300 -0.134 0.000 1.408 268 I CB -0.828 37.086 38.000 -0.143 0.000 1.092 268 I HN 0.033 nan 8.210 nan 0.000 0.423 269 L N 0.187 121.250 121.223 -0.268 0.000 2.209 269 L HA 0.113 4.454 4.340 0.002 0.000 0.207 269 L C 1.797 178.511 176.870 -0.259 0.000 1.094 269 L CA 0.983 55.594 54.840 -0.383 0.000 0.790 269 L CB -0.532 41.005 42.059 -0.869 0.000 0.932 269 L HN 0.479 nan 8.230 nan 0.000 0.447 270 G N -0.369 108.317 108.800 -0.191 0.000 2.176 270 G HA2 -0.313 3.649 3.960 0.002 0.000 0.253 270 G HA3 -0.313 3.649 3.960 0.002 0.000 0.253 270 G C 0.070 175.014 174.900 0.074 0.000 0.979 270 G CA 0.345 45.433 45.100 -0.021 0.000 0.641 270 G HN 0.457 nan 8.290 nan 0.000 0.530 271 Y N -1.462 118.837 120.300 -0.002 0.000 2.553 271 Y HA 0.759 5.310 4.550 0.002 0.000 0.347 271 Y C -0.754 175.148 175.900 0.003 0.000 1.019 271 Y CA -2.133 55.980 58.100 0.021 0.000 1.032 271 Y CB 1.252 39.748 38.460 0.060 0.000 1.284 271 Y HN -0.068 nan 8.280 nan 0.000 0.466 272 D N 2.493 122.973 120.400 0.134 0.000 2.563 272 D HA 0.406 5.047 4.640 0.002 0.000 0.222 272 D C -0.097 176.298 176.300 0.159 0.000 1.145 272 D CA 0.056 54.105 54.000 0.082 0.000 1.001 272 D CB -0.015 40.855 40.800 0.117 0.000 1.049 272 D HN 0.891 nan 8.370 nan 0.000 0.515 273 A N 3.510 126.379 122.820 0.081 0.000 2.540 273 A HA 0.311 4.632 4.320 0.002 0.000 0.239 273 A C -2.091 175.626 177.584 0.221 0.000 1.061 273 A CA -0.858 51.269 52.037 0.149 0.000 0.758 273 A CB -0.020 18.989 19.000 0.015 0.000 0.991 273 A HN 0.349 nan 8.150 nan 0.000 0.502 274 P HA 0.131 nan 4.420 nan 0.000 0.264 274 P C -0.501 176.913 177.300 0.189 0.000 1.183 274 P CA 0.929 64.114 63.100 0.142 0.000 0.763 274 P CB 0.296 32.059 31.700 0.104 0.000 0.807 275 H N 0.998 120.094 119.070 0.044 0.000 3.037 275 H HA 0.381 4.939 4.556 0.002 0.000 0.355 275 H C -1.983 173.386 175.328 0.068 0.000 1.263 275 H CA -0.823 55.252 56.048 0.044 0.000 1.129 275 H CB 0.977 30.738 29.762 -0.002 0.000 1.861 275 H HN 0.327 nan 8.280 nan 0.000 0.546 276 Y N 2.176 122.469 120.300 -0.012 0.000 2.426 276 Y HA 0.546 5.098 4.550 0.002 0.000 0.325 276 Y C -1.453 174.378 175.900 -0.115 0.000 0.989 276 Y CA -0.760 57.267 58.100 -0.122 0.000 1.284 276 Y CB 0.441 38.793 38.460 -0.180 0.000 1.104 276 Y HN 0.594 nan 8.280 nan 0.000 0.481 277 I N 7.185 127.641 120.570 -0.190 0.000 2.497 277 I HA 0.406 4.578 4.170 0.002 0.000 0.284 277 I C -1.028 174.948 176.117 -0.235 0.000 1.060 277 I CA -0.781 60.443 61.300 -0.126 0.000 1.071 277 I CB 1.349 39.363 38.000 0.023 0.000 1.216 277 I HN 0.353 nan 8.210 nan 0.000 0.442 278 K N 5.279 125.526 120.400 -0.256 0.000 2.433 278 K HA 0.663 4.984 4.320 0.002 0.000 0.252 278 K C -2.649 173.885 176.600 -0.111 0.000 1.015 278 K CA -1.997 54.148 56.287 -0.236 0.000 0.860 278 K CB 1.201 33.501 32.500 -0.333 0.000 1.359 278 K HN 0.137 nan 8.250 nan 0.000 0.452 279 P HA 0.040 nan 4.420 nan 0.000 0.267 279 P C -0.519 176.734 177.300 -0.077 0.000 1.201 279 P CA 0.107 63.184 63.100 -0.039 0.000 0.775 279 P CB 0.041 31.743 31.700 0.004 0.000 0.854 280 T N 1.585 116.035 114.554 -0.173 0.000 2.902 280 T HA 0.313 4.665 4.350 0.002 0.000 0.301 280 T C 0.976 175.509 174.700 -0.278 0.000 1.012 280 T CA 0.202 62.074 62.100 -0.379 0.000 1.151 280 T CB 0.171 68.481 68.868 -0.930 0.000 0.946 280 T HN 0.528 nan 8.240 nan 0.000 0.542 281 G N 1.275 110.000 108.800 -0.124 0.000 2.562 281 G HA2 0.428 4.390 3.960 0.002 0.000 0.275 281 G HA3 0.428 4.390 3.960 0.002 0.000 0.275 281 G C -1.287 173.689 174.900 0.126 0.000 1.196 281 G CA -0.501 44.626 45.100 0.046 0.000 0.908 281 G HN 0.697 nan 8.290 nan 0.000 0.524 282 Y N 0.447 120.816 120.300 0.116 0.000 2.335 282 Y HA 0.612 5.164 4.550 0.002 0.000 0.338 282 Y C -0.953 175.031 175.900 0.140 0.000 0.977 282 Y CA -1.216 57.001 58.100 0.195 0.000 1.114 282 Y CB 1.809 40.394 38.460 0.209 0.000 1.182 282 Y HN 0.424 nan 8.280 nan 0.000 0.463 283 L N 6.754 127.725 121.223 -0.420 0.000 2.555 283 L HA 0.321 4.662 4.340 0.002 0.000 0.264 283 L C 0.534 177.102 176.870 -0.503 0.000 0.972 283 L CA -0.170 54.452 54.840 -0.363 0.000 0.876 283 L CB 1.168 43.159 42.059 -0.114 0.000 1.216 283 L HN 0.822 nan 8.230 nan 0.000 0.415 284 E N 4.365 124.216 120.200 -0.582 0.000 2.085 284 E HA -0.113 4.238 4.350 0.002 0.000 0.194 284 E C -1.071 175.437 176.600 -0.152 0.000 0.994 284 E CA 1.748 57.915 56.400 -0.388 0.000 0.801 284 E CB -0.317 29.324 29.700 -0.098 0.000 0.743 284 E HN 0.631 nan 8.360 nan 0.000 0.453 285 P HA -0.041 nan 4.420 nan 0.000 0.230 285 P C 1.342 178.618 177.300 -0.039 0.000 1.158 285 P CA 0.648 63.717 63.100 -0.051 0.000 0.769 285 P CB -0.149 31.525 31.700 -0.043 0.000 0.807 286 L N -2.067 119.126 121.223 -0.049 0.000 2.291 286 L HA 0.014 4.355 4.340 0.002 0.000 0.214 286 L C 1.816 178.693 176.870 0.011 0.000 1.120 286 L CA 0.755 55.591 54.840 -0.008 0.000 0.799 286 L CB -1.428 40.641 42.059 0.016 0.000 0.925 286 L HN 0.122 nan 8.230 nan 0.000 0.446 287 G N 0.941 109.742 108.800 0.002 0.000 2.614 287 G HA2 -0.488 3.473 3.960 0.002 0.000 0.303 287 G HA3 -0.488 3.473 3.960 0.002 0.000 0.303 287 G C 0.452 175.355 174.900 0.005 0.000 1.270 287 G CA 0.764 45.878 45.100 0.024 0.000 0.988 287 G HN 0.380 nan 8.290 nan 0.000 0.551 288 D N 0.648 121.004 120.400 -0.074 0.000 2.363 288 D HA 0.108 4.749 4.640 0.002 0.000 0.226 288 D C 1.032 177.300 176.300 -0.054 0.000 1.020 288 D CA 0.843 54.713 54.000 -0.217 0.000 0.892 288 D CB -0.024 40.416 40.800 -0.599 0.000 0.900 288 D HN 0.384 nan 8.370 nan 0.000 0.531 289 K N 1.047 121.458 120.400 0.019 0.000 2.414 289 K HA 0.171 4.492 4.320 0.002 0.000 0.251 289 K C -0.416 176.241 176.600 0.095 0.000 1.037 289 K CA -0.610 55.712 56.287 0.059 0.000 0.980 289 K CB 0.483 33.019 32.500 0.060 0.000 1.280 289 K HN -0.119 nan 8.250 nan 0.000 0.451 290 K N 2.496 122.961 120.400 0.109 0.000 2.414 290 K HA 0.007 4.329 4.320 0.002 0.000 0.272 290 K C -0.248 176.442 176.600 0.150 0.000 0.993 290 K CA -0.014 56.345 56.287 0.120 0.000 0.964 290 K CB 0.409 32.958 32.500 0.081 0.000 0.925 290 K HN 0.334 nan 8.250 nan 0.000 0.487 291 F N 4.611 124.566 119.950 0.009 0.000 2.420 291 F HA 0.411 4.939 4.527 0.002 0.000 0.342 291 F C -0.298 175.511 175.800 0.015 0.000 1.113 291 F CA -1.104 56.897 58.000 0.001 0.000 1.059 291 F CB 0.516 39.511 39.000 -0.008 0.000 1.128 291 F HN 0.392 nan 8.300 nan 0.000 0.475 292 I N 3.316 123.405 120.570 -0.803 0.000 2.646 292 I HA 0.955 5.126 4.170 0.002 0.000 0.299 292 I C -1.448 174.099 176.117 -0.951 0.000 1.036 292 I CA -0.989 59.920 61.300 -0.651 0.000 1.074 292 I CB 2.059 39.893 38.000 -0.277 0.000 1.258 292 I HN 0.755 nan 8.210 nan 0.000 0.430 293 A N 6.332 128.882 122.820 -0.450 0.000 2.427 293 A HA 0.863 5.184 4.320 0.002 0.000 0.298 293 A C -1.149 176.481 177.584 0.077 0.000 1.036 293 A CA -0.451 51.464 52.037 -0.204 0.000 0.701 293 A CB 1.212 20.144 19.000 -0.113 0.000 1.250 293 A HN 0.725 nan 8.150 nan 0.000 0.412 294 I N 2.614 123.227 120.570 0.071 0.000 2.582 294 I HA 0.411 4.582 4.170 0.002 0.000 0.292 294 I C -0.599 175.628 176.117 0.184 0.000 1.066 294 I CA -0.386 60.986 61.300 0.120 0.000 1.053 294 I CB 2.274 40.302 38.000 0.047 0.000 1.241 294 I HN 0.824 nan 8.210 nan 0.000 0.421 295 H N 7.083 126.218 119.070 0.108 0.000 2.689 295 H HA 0.633 5.190 4.556 0.002 0.000 0.346 295 H C -1.806 173.580 175.328 0.096 0.000 1.037 295 H CA -0.566 55.541 56.048 0.100 0.000 1.234 295 H CB 1.939 31.772 29.762 0.119 0.000 1.572 295 H HN 0.494 nan 8.280 nan 0.000 0.524 296 I N 4.963 125.292 120.570 -0.401 0.000 2.533 296 I HA 0.158 4.329 4.170 0.002 0.000 0.290 296 I C -0.770 175.174 176.117 -0.287 0.000 1.056 296 I CA -0.626 60.542 61.300 -0.219 0.000 1.057 296 I CB 2.341 40.329 38.000 -0.020 0.000 1.240 296 I HN 0.598 nan 8.210 nan 0.000 0.423 297 E N 6.545 126.648 120.200 -0.162 0.000 2.212 297 E HA 0.686 5.037 4.350 0.002 0.000 0.268 297 E C -1.705 174.957 176.600 0.105 0.000 0.902 297 E CA -0.733 55.619 56.400 -0.080 0.000 0.779 297 E CB 2.306 31.969 29.700 -0.062 0.000 1.172 297 E HN 0.524 nan 8.360 nan 0.000 0.409 298 Y N -1.197 119.110 120.300 0.012 0.000 2.597 298 Y HA 0.622 5.174 4.550 0.002 0.000 0.340 298 Y C -1.529 174.426 175.900 0.091 0.000 1.097 298 Y CA -1.509 56.624 58.100 0.056 0.000 1.037 298 Y CB 0.907 39.387 38.460 0.034 0.000 1.305 298 Y HN 0.286 nan 8.280 nan 0.000 0.463 299 V N 3.057 123.156 119.914 0.309 0.000 2.427 299 V HA 0.565 4.686 4.120 0.002 0.000 0.286 299 V C 0.139 176.401 176.094 0.280 0.000 1.034 299 V CA 0.034 62.459 62.300 0.209 0.000 0.893 299 V CB 0.903 32.849 31.823 0.204 0.000 0.982 299 V HN 1.051 nan 8.190 nan 0.000 0.452 300 S N 4.574 120.396 115.700 0.202 0.000 2.589 300 S HA 0.647 5.118 4.470 0.002 0.000 0.272 300 S C -0.305 174.434 174.600 0.232 0.000 1.096 300 S CA -0.513 57.838 58.200 0.251 0.000 0.985 300 S CB 0.569 63.908 63.200 0.231 0.000 1.278 300 S HN 0.414 nan 8.310 nan 0.000 0.528 301 F N 2.540 122.533 119.950 0.071 0.000 2.450 301 F HA 0.343 4.871 4.527 0.002 0.000 0.339 301 F C 1.124 176.942 175.800 0.029 0.000 1.146 301 F CA 0.217 58.245 58.000 0.046 0.000 1.267 301 F CB -0.248 38.776 39.000 0.040 0.000 1.178 301 F HN 0.776 nan 8.300 nan 0.000 0.585 302 N N 2.678 120.994 118.700 -0.640 0.000 2.725 302 N HA -0.200 4.541 4.740 0.002 0.000 0.249 302 N C 0.598 175.988 175.510 -0.200 0.000 1.103 302 N CA 1.501 54.242 53.050 -0.515 0.000 0.707 302 N CB -1.284 36.929 38.487 -0.456 0.000 1.043 302 N HN 1.381 nan 8.380 nan 0.000 0.553 303 G N -2.722 106.002 108.800 -0.125 0.000 2.179 303 G HA2 -0.108 3.853 3.960 0.002 0.000 0.260 303 G HA3 -0.108 3.853 3.960 0.002 0.000 0.260 303 G C 0.390 175.273 174.900 -0.029 0.000 0.977 303 G CA 0.817 45.877 45.100 -0.066 0.000 0.641 303 G HN 1.410 nan 8.290 nan 0.000 0.533 304 A N -0.095 122.719 122.820 -0.010 0.000 2.483 304 A HA 0.604 4.926 4.320 0.002 0.000 0.238 304 A C 0.615 178.192 177.584 -0.011 0.000 1.070 304 A CA 1.492 53.530 52.037 0.002 0.000 0.770 304 A CB 0.379 19.400 19.000 0.035 0.000 1.008 304 A HN 0.839 nan 8.150 nan 0.000 0.497 305 T N 2.653 117.177 114.554 -0.050 0.000 2.812 305 T HA 0.515 4.866 4.350 0.002 0.000 0.282 305 T C -1.143 173.438 174.700 -0.199 0.000 0.990 305 T CA -0.428 61.608 62.100 -0.106 0.000 0.960 305 T CB 1.093 69.928 68.868 -0.056 0.000 0.948 305 T HN 0.673 nan 8.240 nan 0.000 0.438 306 D N 1.794 121.927 120.400 -0.445 0.000 2.374 306 D HA 0.592 5.233 4.640 0.002 0.000 0.239 306 D C -0.280 175.674 176.300 -0.576 0.000 0.991 306 D CA -0.574 53.093 54.000 -0.555 0.000 0.960 306 D CB 1.932 42.242 40.800 -0.816 0.000 1.284 306 D HN 0.479 nan 8.370 nan 0.000 0.512 307 E N 0.257 120.284 120.200 -0.289 0.000 2.308 307 E HA 0.526 4.877 4.350 0.002 0.000 0.275 307 E C -1.343 175.245 176.600 -0.021 0.000 0.890 307 E CA -0.586 55.725 56.400 -0.150 0.000 0.754 307 E CB 1.815 31.505 29.700 -0.016 0.000 1.207 307 E HN 0.219 nan 8.360 nan 0.000 0.426 308 L N 3.670 124.896 121.223 0.005 0.000 2.362 308 L HA 0.533 4.874 4.340 0.002 0.000 0.275 308 L C -1.109 175.788 176.870 0.046 0.000 0.998 308 L CA -0.977 53.895 54.840 0.055 0.000 0.820 308 L CB 1.426 43.540 42.059 0.092 0.000 1.270 308 L HN 0.474 nan 8.230 nan 0.000 0.415 309 M N 5.054 124.704 119.600 0.084 0.000 2.078 309 M HA 0.500 4.981 4.480 0.002 0.000 0.320 309 M C -0.608 175.721 176.300 0.048 0.000 0.969 309 M CA -0.116 55.252 55.300 0.113 0.000 0.929 309 M CB 1.415 34.099 32.600 0.140 0.000 1.504 309 M HN 0.289 nan 8.290 nan 0.000 0.419 310 I N 3.294 123.876 120.570 0.020 0.000 2.336 310 I HA 0.396 4.567 4.170 0.002 0.000 0.292 310 I C -0.481 175.585 176.117 -0.086 0.000 0.991 310 I CA -0.511 60.761 61.300 -0.048 0.000 1.227 310 I CB 1.372 39.325 38.000 -0.079 0.000 1.366 310 I HN 0.742 nan 8.210 nan 0.000 0.466 311 N N 3.388 122.029 118.700 -0.099 0.000 2.328 311 N HA 0.839 5.580 4.740 0.002 0.000 0.299 311 N C -0.538 174.868 175.510 -0.173 0.000 1.179 311 N CA -0.688 52.282 53.050 -0.133 0.000 0.793 311 N CB 2.393 40.910 38.487 0.050 0.000 1.366 311 N HN 0.723 nan 8.380 nan 0.000 0.493 312 G N -0.053 108.613 108.800 -0.222 0.000 2.698 312 G HA2 0.530 4.491 3.960 0.002 0.000 0.293 312 G HA3 0.530 4.491 3.960 0.002 0.000 0.293 312 G C -1.639 173.242 174.900 -0.032 0.000 1.437 312 G CA -0.633 44.371 45.100 -0.160 0.000 0.852 312 G HN 0.220 nan 8.290 nan 0.000 0.499 313 R N 0.666 121.179 120.500 0.021 0.000 2.409 313 R HA 0.476 4.817 4.340 0.002 0.000 0.313 313 R C -0.507 175.820 176.300 0.046 0.000 0.953 313 R CA -0.629 55.519 56.100 0.080 0.000 0.849 313 R CB 1.283 31.644 30.300 0.101 0.000 1.171 313 R HN 0.761 nan 8.270 nan 0.000 0.458 314 I N -0.271 120.334 120.570 0.058 0.000 2.498 314 I HA 0.443 4.614 4.170 0.002 0.000 0.290 314 I C -0.426 175.743 176.117 0.086 0.000 1.032 314 I CA -0.907 60.439 61.300 0.077 0.000 1.073 314 I CB 2.353 40.413 38.000 0.100 0.000 1.251 314 I HN 0.167 nan 8.210 nan 0.000 0.426 315 N N 5.536 124.291 118.700 0.091 0.000 2.405 315 N HA 0.041 4.783 4.740 0.002 0.000 0.260 315 N C 0.150 175.708 175.510 0.080 0.000 1.152 315 N CA -0.140 52.962 53.050 0.087 0.000 0.948 315 N CB 1.456 40.015 38.487 0.119 0.000 1.111 315 N HN 0.683 nan 8.380 nan 0.000 0.485 316 D N 1.270 121.699 120.400 0.048 0.000 2.077 316 D HA -0.152 4.489 4.640 0.002 0.000 0.193 316 D C 1.887 178.214 176.300 0.045 0.000 0.989 316 D CA 1.639 55.671 54.000 0.054 0.000 0.831 316 D CB 0.000 40.830 40.800 0.050 0.000 0.979 316 D HN 0.539 nan 8.370 nan 0.000 0.449 317 S N 0.282 115.980 115.700 -0.002 0.000 2.387 317 S HA -0.035 4.436 4.470 0.002 0.000 0.226 317 S C -0.955 173.734 174.600 0.148 0.000 1.026 317 S CA 0.595 58.836 58.200 0.067 0.000 0.972 317 S CB -1.161 62.086 63.200 0.079 0.000 0.814 317 S HN 0.067 nan 8.310 nan 0.000 0.477 318 P HA 0.075 nan 4.420 nan 0.000 0.217 318 P C 1.790 179.153 177.300 0.104 0.000 1.150 318 P CA 1.671 64.859 63.100 0.146 0.000 0.832 318 P CB -0.309 31.487 31.700 0.160 0.000 0.787 319 A N -0.529 122.348 122.820 0.095 0.000 1.883 319 A HA -0.200 4.121 4.320 0.002 0.000 0.217 319 A C 2.137 179.762 177.584 0.069 0.000 1.186 319 A CA 1.704 53.788 52.037 0.078 0.000 0.624 319 A CB -1.665 17.377 19.000 0.069 0.000 0.822 319 A HN 0.171 nan 8.150 nan 0.000 0.444 320 L N -0.091 121.169 121.223 0.062 0.000 2.131 320 L HA 0.113 4.454 4.340 0.002 0.000 0.206 320 L C 2.407 179.303 176.870 0.043 0.000 1.087 320 L CA 2.047 56.911 54.840 0.040 0.000 0.767 320 L CB -1.180 40.893 42.059 0.023 0.000 0.917 320 L HN 0.307 nan 8.230 nan 0.000 0.441 321 G N -0.676 108.175 108.800 0.084 0.000 2.469 321 G HA2 -0.296 3.665 3.960 0.002 0.000 0.219 321 G HA3 -0.296 3.665 3.960 0.002 0.000 0.219 321 G C 1.511 176.511 174.900 0.167 0.000 1.150 321 G CA 0.726 45.914 45.100 0.147 0.000 0.763 321 G HN 0.582 nan 8.290 nan 0.000 0.561 322 G N 0.653 109.522 108.800 0.115 0.000 2.402 322 G HA2 -0.097 3.864 3.960 0.002 0.000 0.216 322 G HA3 -0.097 3.864 3.960 0.002 0.000 0.216 322 G C 1.797 176.786 174.900 0.148 0.000 1.162 322 G CA 0.643 45.812 45.100 0.114 0.000 0.777 322 G HN 0.424 nan 8.290 nan 0.000 0.539 323 L N -0.093 121.215 121.223 0.141 0.000 2.083 323 L HA -0.011 4.331 4.340 0.002 0.000 0.209 323 L C 2.850 179.752 176.870 0.052 0.000 1.083 323 L CA 0.545 55.498 54.840 0.187 0.000 0.752 323 L CB -0.385 41.787 42.059 0.189 0.000 0.899 323 L HN 0.195 nan 8.230 nan 0.000 0.433 324 L N -0.950 120.264 121.223 -0.014 0.000 2.141 324 L HA -0.168 4.173 4.340 0.002 0.000 0.209 324 L C 2.490 179.378 176.870 0.030 0.000 1.094 324 L CA 0.548 55.280 54.840 -0.179 0.000 0.763 324 L CB -0.340 41.376 42.059 -0.572 0.000 0.908 324 L HN 0.068 nan 8.230 nan 0.000 0.437 325 V N -0.338 119.729 119.914 0.256 0.000 2.407 325 V HA -0.303 3.818 4.120 0.002 0.000 0.248 325 V C 2.034 178.263 176.094 0.226 0.000 1.055 325 V CA 1.886 64.388 62.300 0.337 0.000 1.049 325 V CB -0.454 31.501 31.823 0.221 0.000 0.662 325 V HN 0.433 nan 8.190 nan 0.000 0.455 326 D N -0.096 120.390 120.400 0.145 0.000 2.103 326 D HA -0.054 4.587 4.640 0.002 0.000 0.199 326 D C 2.156 178.418 176.300 -0.063 0.000 0.978 326 D CA 1.030 55.074 54.000 0.073 0.000 0.829 326 D CB -0.241 40.620 40.800 0.101 0.000 0.981 326 D HN 0.309 nan 8.370 nan 0.000 0.464 327 L N 0.799 121.900 121.223 -0.203 0.000 2.083 327 L HA -0.153 4.188 4.340 0.002 0.000 0.209 327 L C 2.594 179.499 176.870 0.058 0.000 1.083 327 L CA 0.875 55.603 54.840 -0.186 0.000 0.752 327 L CB -0.517 41.407 42.059 -0.225 0.000 0.899 327 L HN 0.041 nan 8.230 nan 0.000 0.433 328 V N -2.397 117.535 119.914 0.031 0.000 2.407 328 V HA -0.233 3.888 4.120 0.002 0.000 0.248 328 V C 2.448 178.610 176.094 0.113 0.000 1.055 328 V CA 1.425 63.765 62.300 0.067 0.000 1.049 328 V CB -0.707 31.180 31.823 0.106 0.000 0.662 328 V HN 0.377 nan 8.190 nan 0.000 0.455 329 R N 0.138 120.714 120.500 0.128 0.000 2.073 329 R HA 0.186 4.527 4.340 0.002 0.000 0.229 329 R C 2.416 178.820 176.300 0.172 0.000 1.120 329 R CA 1.585 57.764 56.100 0.131 0.000 0.967 329 R CB -0.488 29.880 30.300 0.114 0.000 0.862 329 R HN 0.456 nan 8.270 nan 0.000 0.436 330 L N -0.091 121.253 121.223 0.202 0.000 2.131 330 L HA -0.088 4.253 4.340 0.002 0.000 0.210 330 L C 2.510 179.684 176.870 0.507 0.000 1.092 330 L CA 1.277 56.324 54.840 0.345 0.000 0.759 330 L CB -0.702 41.460 42.059 0.172 0.000 0.903 330 L HN 0.369 nan 8.230 nan 0.000 0.435 331 G N 0.060 109.100 108.800 0.401 0.000 2.418 331 G HA2 -0.302 3.659 3.960 0.002 0.000 0.217 331 G HA3 -0.302 3.659 3.960 0.002 0.000 0.217 331 G C 1.657 176.617 174.900 0.100 0.000 1.158 331 G CA 0.777 45.933 45.100 0.093 0.000 0.771 331 G HN 0.178 nan 8.290 nan 0.000 0.545 332 K N 0.673 121.146 120.400 0.121 0.000 2.097 332 K HA 0.074 4.395 4.320 0.002 0.000 0.206 332 K C 2.344 179.013 176.600 0.116 0.000 1.049 332 K CA 0.870 57.217 56.287 0.101 0.000 0.933 332 K CB -0.506 32.050 32.500 0.094 0.000 0.717 332 K HN 0.390 nan 8.250 nan 0.000 0.442 333 I N 0.332 121.000 120.570 0.163 0.000 2.179 333 I HA -0.282 3.889 4.170 0.002 0.000 0.242 333 I C 2.254 178.451 176.117 0.133 0.000 1.088 333 I CA 1.344 62.717 61.300 0.120 0.000 1.357 333 I CB -0.416 37.646 38.000 0.104 0.000 1.051 333 I HN 0.235 nan 8.210 nan 0.000 0.409 334 A N 0.586 123.611 122.820 0.342 0.000 1.933 334 A HA -0.213 4.108 4.320 0.002 0.000 0.218 334 A C 2.247 179.879 177.584 0.079 0.000 1.175 334 A CA 1.586 53.828 52.037 0.341 0.000 0.628 334 A CB -0.781 18.523 19.000 0.507 0.000 0.814 334 A HN 0.403 nan 8.150 nan 0.000 0.444 335 L N 0.248 121.513 121.223 0.071 0.000 2.017 335 L HA -0.168 4.173 4.340 0.002 0.000 0.208 335 L C 1.626 178.496 176.870 0.000 0.000 1.073 335 L CA 2.665 57.536 54.840 0.053 0.000 0.745 335 L CB -0.781 41.338 42.059 0.100 0.000 0.894 335 L HN 0.331 nan 8.230 nan 0.000 0.432 336 D N -0.107 120.299 120.400 0.009 0.000 2.158 336 D HA -0.197 4.445 4.640 0.002 0.000 0.197 336 D C 2.175 178.436 176.300 -0.064 0.000 0.995 336 D CA 1.395 55.384 54.000 -0.017 0.000 0.846 336 D CB -0.184 40.609 40.800 -0.012 0.000 0.941 336 D HN 0.430 nan 8.370 nan 0.000 0.456 337 R N 0.414 120.859 120.500 -0.092 0.000 2.313 337 R HA 0.085 4.426 4.340 0.002 0.000 0.199 337 R C 0.281 176.449 176.300 -0.219 0.000 0.958 337 R CA 0.044 56.064 56.100 -0.133 0.000 1.047 337 R CB 0.129 30.349 30.300 -0.135 0.000 0.955 337 R HN 0.118 nan 8.270 nan 0.000 0.481 338 K N 0.906 121.087 120.400 -0.365 0.000 3.071 338 K HA -0.187 4.134 4.320 0.002 0.000 0.265 338 K C -1.006 174.994 176.600 -1.001 0.000 1.060 338 K CA 0.808 56.561 56.287 -0.891 0.000 0.767 338 K CB -1.322 30.909 32.500 -0.449 0.000 1.241 338 K HN 0.431 nan 8.250 nan 0.000 0.486 339 E N 1.003 120.845 120.200 -0.597 0.000 2.028 339 E HA 0.101 4.452 4.350 0.002 0.000 0.275 339 E C -0.263 176.240 176.600 -0.162 0.000 1.171 339 E CA -0.270 55.989 56.400 -0.235 0.000 1.186 339 E CB 0.022 29.773 29.700 0.085 0.000 1.256 339 E HN 0.075 nan 8.360 nan 0.000 0.474 340 F N 1.012 121.009 119.950 0.077 0.000 2.406 340 F HA 0.438 4.966 4.527 0.002 0.000 0.327 340 F C 1.606 177.445 175.800 0.066 0.000 1.153 340 F CA 0.224 58.257 58.000 0.055 0.000 1.218 340 F CB 0.493 39.511 39.000 0.030 0.000 1.215 340 F HN 0.453 nan 8.300 nan 0.000 0.570 341 G N 0.644 109.604 108.800 0.268 0.000 2.475 341 G HA2 -0.065 3.896 3.960 0.002 0.000 0.223 341 G HA3 -0.065 3.896 3.960 0.002 0.000 0.223 341 G C -0.591 174.410 174.900 0.167 0.000 1.201 341 G CA -0.360 44.846 45.100 0.177 0.000 0.962 341 G HN 0.845 nan 8.290 nan 0.000 0.586 342 T N -0.927 113.720 114.554 0.155 0.000 2.940 342 T HA 0.601 4.953 4.350 0.002 0.000 0.288 342 T C -0.456 174.353 174.700 0.181 0.000 1.033 342 T CA 0.161 62.366 62.100 0.176 0.000 1.033 342 T CB 1.556 70.519 68.868 0.158 0.000 1.079 342 T HN 1.249 nan 8.240 nan 0.000 0.496 343 V N 5.600 125.639 119.914 0.208 0.000 2.284 343 V HA 0.241 4.362 4.120 0.002 0.000 0.274 343 V C 0.441 176.520 176.094 -0.024 0.000 1.023 343 V CA -0.689 61.667 62.300 0.093 0.000 0.808 343 V CB 0.337 32.208 31.823 0.080 0.000 1.035 343 V HN 0.981 nan 8.190 nan 0.000 0.445 344 Y N 7.508 127.759 120.300 -0.081 0.000 2.165 344 Y HA -0.104 4.447 4.550 0.002 0.000 0.286 344 Y C -0.708 175.096 175.900 -0.161 0.000 1.155 344 Y CA 1.792 59.836 58.100 -0.093 0.000 1.164 344 Y CB -0.862 37.572 38.460 -0.043 0.000 0.978 344 Y HN 0.497 nan 8.280 nan 0.000 0.513 345 P HA -0.188 nan 4.420 nan 0.000 0.218 345 P C 1.868 178.872 177.300 -0.494 0.000 1.148 345 P CA 1.931 64.793 63.100 -0.396 0.000 0.822 345 P CB 0.002 31.520 31.700 -0.303 0.000 0.784 346 V N -0.069 119.439 119.914 -0.675 0.000 2.302 346 V HA -0.176 3.945 4.120 0.002 0.000 0.243 346 V C 2.127 178.012 176.094 -0.349 0.000 1.036 346 V CA 1.808 63.736 62.300 -0.621 0.000 1.020 346 V CB -1.187 29.889 31.823 -1.245 0.000 0.657 346 V HN 0.090 nan 8.190 nan 0.000 0.453 347 N N 1.132 119.611 118.700 -0.368 0.000 2.104 347 N HA -0.168 4.573 4.740 0.002 0.000 0.190 347 N C 1.891 177.263 175.510 -0.230 0.000 1.024 347 N CA 1.777 54.702 53.050 -0.208 0.000 0.853 347 N CB -0.626 37.810 38.487 -0.084 0.000 1.008 347 N HN 0.486 nan 8.380 nan 0.000 0.424 348 A N 0.174 122.725 122.820 -0.448 0.000 1.978 348 A HA -0.146 4.175 4.320 0.002 0.000 0.220 348 A C 2.035 179.486 177.584 -0.221 0.000 1.170 348 A CA 1.051 52.816 52.037 -0.453 0.000 0.636 348 A CB -0.685 17.808 19.000 -0.845 0.000 0.810 348 A HN 0.315 nan 8.150 nan 0.000 0.448 349 F N -1.667 118.097 119.950 -0.310 0.000 2.220 349 F HA 0.101 4.630 4.527 0.002 0.000 0.290 349 F C 1.783 177.367 175.800 -0.359 0.000 1.080 349 F CA 0.861 58.660 58.000 -0.334 0.000 1.318 349 F CB -0.088 38.646 39.000 -0.442 0.000 1.063 349 F HN 0.230 nan 8.300 nan 0.000 0.498 350 Y N -0.374 119.776 120.300 -0.249 0.000 2.523 350 Y HA 0.190 4.742 4.550 0.002 0.000 0.279 350 Y C 0.372 176.120 175.900 -0.254 0.000 1.139 350 Y CA 0.117 58.045 58.100 -0.287 0.000 1.296 350 Y CB 0.008 38.375 38.460 -0.155 0.000 1.045 350 Y HN -0.155 nan 8.280 nan 0.000 0.538 351 M N 0.356 119.891 119.600 -0.108 0.000 2.464 351 M HA 0.250 4.731 4.480 0.002 0.000 0.308 351 M C 0.695 176.932 176.300 -0.104 0.000 1.127 351 M CA -0.572 54.681 55.300 -0.079 0.000 0.913 351 M CB 2.142 34.715 32.600 -0.045 0.000 1.689 351 M HN 0.144 nan 8.290 nan 0.000 0.445 352 K N -0.015 120.339 120.400 -0.076 0.000 2.426 352 K HA 0.065 4.386 4.320 0.002 0.000 0.193 352 K C 0.314 176.895 176.600 -0.032 0.000 1.028 352 K CA 0.552 56.798 56.287 -0.068 0.000 1.047 352 K CB 0.315 32.778 32.500 -0.062 0.000 0.821 352 K HN 0.433 nan 8.250 nan 0.000 0.513 353 N N 2.204 120.894 118.700 -0.016 0.000 2.841 353 N HA 0.214 4.955 4.740 0.002 0.000 0.257 353 N C -2.867 172.626 175.510 -0.028 0.000 1.396 353 N CA -2.461 50.581 53.050 -0.014 0.000 0.823 353 N CB 1.090 39.583 38.487 0.010 0.000 1.162 353 N HN -0.014 nan 8.380 nan 0.000 0.503 354 P HA 0.179 nan 4.420 nan 0.000 0.271 354 P C 0.494 177.842 177.300 0.081 0.000 1.226 354 P CA -0.006 63.117 63.100 0.038 0.000 0.765 354 P CB 0.854 32.590 31.700 0.059 0.000 0.835 355 G N 4.870 113.710 108.800 0.067 0.000 2.572 355 G HA2 0.427 4.388 3.960 0.002 0.000 0.261 355 G HA3 0.427 4.388 3.960 0.002 0.000 0.261 355 G C -2.401 172.584 174.900 0.141 0.000 1.197 355 G CA -1.246 43.888 45.100 0.057 0.000 0.870 355 G HN 0.357 nan 8.290 nan 0.000 0.548 356 P HA 0.245 nan 4.420 nan 0.000 0.293 356 P C 0.787 178.064 177.300 -0.037 0.000 1.304 356 P CA 0.143 63.249 63.100 0.010 0.000 0.767 356 P CB 1.357 33.067 31.700 0.017 0.000 1.247 357 A N 0.395 123.192 122.820 -0.038 0.000 2.024 357 A HA -0.165 4.156 4.320 0.002 0.000 0.220 357 A C 1.602 179.166 177.584 -0.035 0.000 1.164 357 A CA 1.400 53.407 52.037 -0.050 0.000 0.643 357 A CB -1.132 17.869 19.000 0.001 0.000 0.806 357 A HN 0.630 nan 8.150 nan 0.000 0.451 358 E N 0.452 120.628 120.200 -0.040 0.000 2.502 358 E HA 0.050 4.401 4.350 0.002 0.000 0.194 358 E C -0.217 176.314 176.600 -0.114 0.000 1.062 358 E CA 0.204 56.571 56.400 -0.055 0.000 0.867 358 E CB -0.021 29.652 29.700 -0.045 0.000 0.888 358 E HN 0.541 nan 8.360 nan 0.000 0.510 359 E N 1.360 121.468 120.200 -0.152 0.000 2.263 359 E HA 0.394 4.745 4.350 0.002 0.000 0.264 359 E C -0.165 176.380 176.600 -0.091 0.000 0.923 359 E CA -0.584 55.657 56.400 -0.264 0.000 0.802 359 E CB 2.271 31.579 29.700 -0.653 0.000 1.228 359 E HN 0.142 nan 8.360 nan 0.000 0.417 360 K N 0.407 120.786 120.400 -0.036 0.000 2.409 360 K HA 0.461 4.782 4.320 0.002 0.000 0.252 360 K C -0.112 176.565 176.600 0.128 0.000 1.036 360 K CA -0.884 55.427 56.287 0.040 0.000 0.871 360 K CB 1.149 33.651 32.500 0.002 0.000 1.374 360 K HN 0.115 nan 8.250 nan 0.000 0.459 361 N N 0.961 119.697 118.700 0.060 0.000 2.441 361 N HA 0.164 4.905 4.740 0.002 0.000 0.251 361 N C -0.156 175.375 175.510 0.034 0.000 1.242 361 N CA 0.120 53.191 53.050 0.035 0.000 0.898 361 N CB 0.384 38.856 38.487 -0.025 0.000 1.100 361 N HN 0.557 nan 8.380 nan 0.000 0.443 362 I N -1.728 118.857 120.570 0.026 0.000 3.002 362 I HA 0.572 4.743 4.170 0.002 0.000 0.310 362 I C -2.635 173.464 176.117 -0.030 0.000 1.087 362 I CA -2.744 58.562 61.300 0.011 0.000 1.017 362 I CB 1.654 39.686 38.000 0.054 0.000 1.226 362 I HN 0.130 nan 8.210 nan 0.000 0.443 363 P HA 0.092 nan 4.420 nan 0.000 0.261 363 P C 0.009 177.293 177.300 -0.027 0.000 1.173 363 P CA 0.151 63.213 63.100 -0.064 0.000 0.760 363 P CB 0.501 32.146 31.700 -0.092 0.000 0.783 364 R N 2.827 123.309 120.500 -0.030 0.000 2.189 364 R HA -0.040 4.302 4.340 0.002 0.000 0.223 364 R C 1.789 178.191 176.300 0.170 0.000 1.092 364 R CA 0.925 57.048 56.100 0.039 0.000 0.989 364 R CB -0.334 29.927 30.300 -0.064 0.000 0.876 364 R HN 0.484 nan 8.270 nan 0.000 0.457 365 I N 0.113 120.736 120.570 0.088 0.000 2.252 365 I HA -0.281 3.890 4.170 0.002 0.000 0.245 365 I C 1.923 178.132 176.117 0.154 0.000 1.102 365 I CA 1.229 62.605 61.300 0.127 0.000 1.385 365 I CB -0.116 37.881 38.000 -0.005 0.000 1.064 365 I HN 0.154 nan 8.210 nan 0.000 0.414 366 I N 0.740 121.353 120.570 0.071 0.000 2.179 366 I HA -0.282 3.889 4.170 0.002 0.000 0.242 366 I C 2.836 178.990 176.117 0.062 0.000 1.088 366 I CA 1.320 62.654 61.300 0.057 0.000 1.357 366 I CB -0.578 37.434 38.000 0.020 0.000 1.051 366 I HN 0.176 nan 8.210 nan 0.000 0.409 367 A N 0.392 123.253 122.820 0.069 0.000 1.908 367 A HA -0.307 4.014 4.320 0.002 0.000 0.218 367 A C 2.323 179.934 177.584 0.046 0.000 1.181 367 A CA 1.828 53.891 52.037 0.044 0.000 0.627 367 A CB -1.153 17.879 19.000 0.053 0.000 0.818 367 A HN 0.536 nan 8.150 nan 0.000 0.445 368 Y N 0.820 121.096 120.300 -0.039 0.000 2.128 368 Y HA -0.211 4.340 4.550 0.002 0.000 0.284 368 Y C 2.383 178.147 175.900 -0.226 0.000 1.154 368 Y CA 2.248 60.117 58.100 -0.385 0.000 1.149 368 Y CB -0.104 38.151 38.460 -0.342 0.000 0.976 368 Y HN 0.364 nan 8.280 nan 0.000 0.505 369 E N 0.422 120.587 120.200 -0.058 0.000 2.106 369 E HA -0.181 4.170 4.350 0.002 0.000 0.192 369 E C 2.052 178.573 176.600 -0.133 0.000 0.984 369 E CA 1.344 57.677 56.400 -0.112 0.000 0.806 369 E CB -0.223 29.512 29.700 0.059 0.000 0.750 369 E HN 0.570 nan 8.360 nan 0.000 0.458 370 K N 0.331 120.686 120.400 -0.075 0.000 2.148 370 K HA -0.027 4.294 4.320 0.002 0.000 0.204 370 K C 2.165 178.739 176.600 -0.043 0.000 1.050 370 K CA 0.713 56.978 56.287 -0.038 0.000 0.942 370 K CB -0.086 32.408 32.500 -0.009 0.000 0.724 370 K HN 0.075 nan 8.250 nan 0.000 0.446 371 M N 1.276 120.793 119.600 -0.139 0.000 2.132 371 M HA -0.136 4.345 4.480 0.002 0.000 0.263 371 M C 1.821 178.063 176.300 -0.096 0.000 1.065 371 M CA 1.585 56.811 55.300 -0.124 0.000 1.122 371 M CB -0.271 32.191 32.600 -0.229 0.000 1.365 371 M HN 0.030 nan 8.290 nan 0.000 0.411 372 R N 0.025 120.340 120.500 -0.309 0.000 2.103 372 R HA -0.152 4.189 4.340 0.002 0.000 0.242 372 R C 2.186 178.427 176.300 -0.098 0.000 1.142 372 R CA 1.854 57.796 56.100 -0.263 0.000 0.960 372 R CB -0.648 29.401 30.300 -0.417 0.000 0.858 372 R HN 0.423 nan 8.270 nan 0.000 0.439 373 I N -0.842 119.690 120.570 -0.063 0.000 2.226 373 I HA -0.280 3.891 4.170 0.002 0.000 0.245 373 I C 2.325 178.459 176.117 0.030 0.000 1.100 373 I CA 1.261 62.549 61.300 -0.020 0.000 1.374 373 I CB -0.316 37.683 38.000 -0.002 0.000 1.057 373 I HN 0.307 nan 8.210 nan 0.000 0.413 374 W N 1.709 122.959 121.300 -0.084 0.000 2.342 374 W HA -0.243 4.418 4.660 0.002 0.000 0.297 374 W C 2.358 178.845 176.519 -0.053 0.000 1.213 374 W CA 1.758 59.069 57.345 -0.056 0.000 1.251 374 W CB -0.037 29.393 29.460 -0.051 0.000 1.136 374 W HN 0.082 nan 8.180 nan 0.000 0.526 375 A N -0.054 122.856 122.820 0.149 0.000 2.235 375 A HA 0.324 4.645 4.320 0.002 0.000 0.208 375 A C 1.719 179.221 177.584 -0.137 0.000 1.172 375 A CA 1.132 53.178 52.037 0.016 0.000 0.786 375 A CB -1.163 17.924 19.000 0.145 0.000 0.804 375 A HN 0.951 nan 8.150 nan 0.000 0.479 376 G N -1.344 107.367 108.800 -0.148 0.000 2.137 376 G HA2 -0.195 3.766 3.960 0.002 0.000 0.237 376 G HA3 -0.195 3.766 3.960 0.002 0.000 0.237 376 G C -0.043 174.796 174.900 -0.101 0.000 1.002 376 G CA 0.396 45.414 45.100 -0.136 0.000 0.702 376 G HN 0.458 nan 8.290 nan 0.000 0.515 377 L N -0.805 120.362 121.223 -0.093 0.000 2.332 377 L HA 0.850 5.191 4.340 0.002 0.000 0.269 377 L C 0.968 177.782 176.870 -0.093 0.000 1.016 377 L CA -0.730 54.052 54.840 -0.096 0.000 0.809 377 L CB 1.047 43.039 42.059 -0.112 0.000 1.280 377 L HN 0.240 nan 8.230 nan 0.000 0.447 378 K N 1.036 121.383 120.400 -0.087 0.000 2.185 378 K HA 0.519 4.841 4.320 0.002 0.000 0.271 378 K C -2.589 173.955 176.600 -0.093 0.000 1.013 378 K CA -1.491 54.751 56.287 -0.075 0.000 0.943 378 K CB -0.636 31.827 32.500 -0.062 0.000 0.998 378 K HN 0.364 nan 8.250 nan 0.000 0.468 379 P HA 0.157 nan 4.420 nan 0.000 0.272 379 P C 0.169 177.433 177.300 -0.060 0.000 1.240 379 P CA -0.351 62.711 63.100 -0.062 0.000 0.791 379 P CB 0.825 32.526 31.700 0.003 0.000 0.978 380 K N 0.627 120.988 120.400 -0.065 0.000 2.098 380 K HA 0.008 4.329 4.320 0.002 0.000 0.203 380 K C 0.147 176.580 176.600 -0.280 0.000 1.051 380 K CA 0.823 56.945 56.287 -0.274 0.000 0.957 380 K CB 0.122 32.302 32.500 -0.533 0.000 0.738 380 K HN 0.427 nan 8.250 nan 0.000 0.447 381 W N 0.000 121.329 121.300 0.049 0.000 2.388 381 W HA 0.000 4.661 4.660 0.002 0.000 0.303 381 W CA 0.000 57.364 57.345 0.032 0.000 1.226 381 W CB 0.000 29.480 29.460 0.034 0.000 1.126 381 W HN 0.000 nan 8.180 nan 0.000 0.535