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 2rkb_1_E DATA FIRST_RESID 11 DATA SEQUENCE QEPFHVVTPL LESWALSQVA GMPVFLKCEN VQPSGSFKIR GIGHFCQEMA DATA SEQUENCE KKGCRHLVCS SGGNAGIAAA YAARKLGIPA TIVLPESTSL QVVQRLQGEG DATA SEQUENCE AEVQLTGKVW DEANLRAQEL AKRDGWENVP PFDHPLIWKG HASLVQELKA DATA SEQUENCE VLRTPPGALV LAVGGGGLLA GVVAGLLEVG WQHVPIIAME THGAHCFNAA DATA SEQUENCE ITAGKLVTLP DITSVAKSLG AKTVAARALE CMQVCKIHSE VVEDTEAVSA DATA SEQUENCE VQQLLDDERM LVEPACGAAL AAIYSGLLRR LQAEGCLPPS LTSVVVIVCG DATA SEQUENCE GNNINSRELQ ALKTHLGQ 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.929 176.000 -0.118 0.000 1.003 11 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 11 Q CB 0.000 28.708 28.738 -0.051 0.000 1.108 12 E N 4.400 124.540 120.200 -0.100 0.000 2.652 12 E HA 0.013 4.363 4.350 0.000 0.000 0.255 12 E C -2.084 174.373 176.600 -0.239 0.000 0.952 12 E CA -0.457 55.874 56.400 -0.115 0.000 0.947 12 E CB 0.050 29.719 29.700 -0.050 0.000 0.912 12 E HN 0.155 nan 8.360 nan 0.000 0.489 13 P HA 0.019 nan 4.420 nan 0.000 0.272 13 P C 0.221 177.368 177.300 -0.255 0.000 1.230 13 P CA -0.162 62.751 63.100 -0.312 0.000 0.788 13 P CB 0.410 31.989 31.700 -0.201 0.000 0.949 14 F N -1.082 118.914 119.950 0.077 0.000 2.664 14 F HA 0.008 4.535 4.527 0.000 0.000 0.296 14 F C 1.875 177.759 175.800 0.140 0.000 1.125 14 F CA 0.206 58.294 58.000 0.148 0.000 1.444 14 F CB -1.150 38.017 39.000 0.277 0.000 1.114 14 F HN 0.375 nan 8.300 nan 0.000 0.576 15 H N 0.197 119.420 119.070 0.255 0.000 2.546 15 H HA 0.543 5.099 4.556 0.000 0.000 0.365 15 H C -0.160 175.243 175.328 0.124 0.000 1.220 15 H CA -0.556 55.591 56.048 0.165 0.000 1.386 15 H CB 1.165 31.012 29.762 0.141 0.000 1.510 15 H HN -0.016 nan 8.280 nan 0.000 0.591 16 V N -0.632 119.369 119.914 0.145 0.000 2.919 16 V HA 0.394 4.514 4.120 0.000 0.000 0.316 16 V C 0.025 176.222 176.094 0.172 0.000 1.077 16 V CA -1.203 61.141 62.300 0.072 0.000 0.977 16 V CB 1.553 33.416 31.823 0.067 0.000 1.039 16 V HN 0.559 nan 8.190 nan 0.000 0.441 17 V N 3.506 123.485 119.914 0.109 0.000 2.403 17 V HA 0.259 4.379 4.120 0.000 0.000 0.265 17 V C 1.077 177.231 176.094 0.100 0.000 1.034 17 V CA 0.689 63.061 62.300 0.120 0.000 1.036 17 V CB 0.243 32.112 31.823 0.077 0.000 1.032 17 V HN 1.187 nan 8.190 nan 0.000 0.478 18 T N 5.050 119.670 114.554 0.110 0.000 2.904 18 T HA 0.441 4.791 4.350 0.000 0.000 0.290 18 T C -2.445 172.304 174.700 0.081 0.000 1.018 18 T CA -1.865 60.290 62.100 0.091 0.000 1.075 18 T CB 1.237 70.162 68.868 0.095 0.000 0.986 18 T HN 0.396 nan 8.240 nan 0.000 0.523 19 P HA 0.246 nan 4.420 nan 0.000 0.269 19 P C -0.892 176.466 177.300 0.096 0.000 1.209 19 P CA -0.580 62.568 63.100 0.080 0.000 0.776 19 P CB 0.302 32.045 31.700 0.073 0.000 0.876 20 L N 4.470 125.762 121.223 0.115 0.000 2.387 20 L HA 0.327 4.667 4.340 0.000 0.000 0.259 20 L C -1.122 175.888 176.870 0.232 0.000 1.050 20 L CA -0.107 54.829 54.840 0.160 0.000 0.922 20 L CB -0.402 41.734 42.059 0.129 0.000 1.280 20 L HN 0.194 nan 8.230 nan 0.000 0.449 21 L N 2.812 124.144 121.223 0.183 0.000 2.326 21 L HA 0.419 4.759 4.340 0.000 0.000 0.278 21 L C 0.497 177.408 176.870 0.068 0.000 1.092 21 L CA -0.289 54.633 54.840 0.136 0.000 0.810 21 L CB 1.117 43.222 42.059 0.077 0.000 1.153 21 L HN 0.516 nan 8.230 nan 0.000 0.439 22 E N 2.001 122.158 120.200 -0.072 0.000 2.194 22 E HA 0.126 4.476 4.350 0.000 0.000 0.284 22 E C -0.747 175.714 176.600 -0.231 0.000 1.035 22 E CA -0.245 55.854 56.400 -0.502 0.000 0.836 22 E CB 1.258 30.581 29.700 -0.629 0.000 1.070 22 E HN 0.502 nan 8.360 nan 0.000 0.401 23 S N 4.610 120.178 115.700 -0.219 0.000 2.438 23 S HA 0.097 4.567 4.470 0.000 0.000 0.293 23 S C 0.317 174.911 174.600 -0.009 0.000 1.141 23 S CA -0.701 57.458 58.200 -0.068 0.000 1.080 23 S CB 0.398 63.557 63.200 -0.068 0.000 0.978 23 S HN 0.753 nan 8.310 nan 0.000 0.479 24 W N 6.044 127.280 121.300 -0.108 0.000 2.353 24 W HA -0.050 4.610 4.660 0.000 0.000 0.319 24 W C 2.068 178.548 176.519 -0.065 0.000 1.207 24 W CA 2.057 59.352 57.345 -0.085 0.000 1.291 24 W CB -1.032 28.395 29.460 -0.055 0.000 1.159 24 W HN 0.815 nan 8.180 nan 0.000 0.478 25 A N 0.654 123.354 122.820 -0.201 0.000 1.873 25 A HA -0.226 4.094 4.320 0.000 0.000 0.218 25 A C 2.078 179.490 177.584 -0.287 0.000 1.193 25 A CA 2.192 53.986 52.037 -0.405 0.000 0.629 25 A CB -1.287 17.624 19.000 -0.148 0.000 0.826 25 A HN 0.358 nan 8.150 nan 0.000 0.447 26 L N 0.038 121.146 121.223 -0.192 0.000 2.042 26 L HA -0.150 4.190 4.340 0.000 0.000 0.210 26 L C 2.806 179.538 176.870 -0.231 0.000 1.076 26 L CA 2.290 56.980 54.840 -0.251 0.000 0.749 26 L CB -1.669 40.252 42.059 -0.230 0.000 0.893 26 L HN 0.397 nan 8.230 nan 0.000 0.432 27 S N -0.824 114.758 115.700 -0.196 0.000 2.359 27 S HA -0.204 4.266 4.470 0.000 0.000 0.224 27 S C 1.855 176.351 174.600 -0.174 0.000 1.035 27 S CA 0.957 59.061 58.200 -0.161 0.000 1.018 27 S CB -0.099 63.033 63.200 -0.113 0.000 0.876 27 S HN 0.451 nan 8.310 nan 0.000 0.448 28 Q N 0.655 120.295 119.800 -0.267 0.000 2.045 28 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 28 Q C 2.482 178.365 176.000 -0.195 0.000 0.991 28 Q CA 1.339 56.978 55.803 -0.274 0.000 0.851 28 Q CB -1.015 27.425 28.738 -0.498 0.000 0.911 28 Q HN 0.444 nan 8.270 nan 0.000 0.418 29 V N 1.143 120.936 119.914 -0.203 0.000 2.295 29 V HA -0.241 3.879 4.120 0.000 0.000 0.246 29 V C 2.367 178.386 176.094 -0.125 0.000 1.049 29 V CA 1.846 64.061 62.300 -0.142 0.000 1.024 29 V CB -1.070 30.677 31.823 -0.127 0.000 0.648 29 V HN 0.367 nan 8.190 nan 0.000 0.447 30 A N -0.624 122.107 122.820 -0.148 0.000 2.015 30 A HA 0.235 4.555 4.320 0.000 0.000 0.219 30 A C 2.065 179.596 177.584 -0.087 0.000 1.163 30 A CA 1.394 53.359 52.037 -0.120 0.000 0.646 30 A CB -0.684 18.239 19.000 -0.129 0.000 0.806 30 A HN 1.379 nan 8.150 nan 0.000 0.448 31 G N -1.320 107.428 108.800 -0.086 0.000 2.137 31 G HA2 -0.197 3.763 3.960 0.000 0.000 0.237 31 G HA3 -0.197 3.763 3.960 0.000 0.000 0.237 31 G C 0.044 174.916 174.900 -0.047 0.000 1.002 31 G CA 0.654 45.717 45.100 -0.061 0.000 0.702 31 G HN 1.653 nan 8.290 nan 0.000 0.515 32 M N -3.063 116.506 119.600 -0.052 0.000 2.755 32 M HA 0.565 5.045 4.480 0.000 0.000 0.276 32 M C -3.191 173.085 176.300 -0.039 0.000 1.129 32 M CA -2.024 53.258 55.300 -0.030 0.000 0.832 32 M CB 1.522 34.109 32.600 -0.020 0.000 1.700 32 M HN -0.096 nan 8.290 nan 0.000 0.518 33 P HA 0.176 nan 4.420 nan 0.000 0.263 33 P C -0.933 176.326 177.300 -0.069 0.000 1.195 33 P CA -0.002 63.061 63.100 -0.062 0.000 0.762 33 P CB 0.679 32.405 31.700 0.043 0.000 0.799 34 V N 5.579 125.363 119.914 -0.217 0.000 2.417 34 V HA 0.383 4.503 4.120 0.000 0.000 0.291 34 V C -0.049 175.872 176.094 -0.289 0.000 1.024 34 V CA -0.373 61.843 62.300 -0.139 0.000 0.861 34 V CB 0.842 32.583 31.823 -0.137 0.000 0.985 34 V HN 0.323 nan 8.190 nan 0.000 0.436 35 F N 4.632 124.575 119.950 -0.012 0.000 2.458 35 F HA 0.610 5.137 4.527 0.000 0.000 0.336 35 F C 0.020 175.821 175.800 0.002 0.000 1.114 35 F CA -0.705 57.298 58.000 0.005 0.000 0.987 35 F CB 1.618 40.627 39.000 0.015 0.000 1.130 35 F HN 0.183 nan 8.300 nan 0.000 0.458 36 L N 3.719 125.033 121.223 0.151 0.000 2.265 36 L HA 0.414 4.754 4.340 0.000 0.000 0.289 36 L C -0.188 176.749 176.870 0.112 0.000 1.033 36 L CA -0.998 53.900 54.840 0.096 0.000 0.814 36 L CB 1.230 43.322 42.059 0.055 0.000 1.203 36 L HN 0.398 nan 8.230 nan 0.000 0.423 37 K N 3.022 123.476 120.400 0.090 0.000 2.219 37 K HA 0.195 4.515 4.320 0.000 0.000 0.280 37 K C -0.606 176.034 176.600 0.067 0.000 1.104 37 K CA -0.341 55.993 56.287 0.079 0.000 0.925 37 K CB 0.071 32.604 32.500 0.056 0.000 1.261 37 K HN 0.575 nan 8.250 nan 0.000 0.445 38 C N 5.628 124.973 119.300 0.075 0.000 2.773 38 C HA 0.114 4.574 4.460 0.000 0.000 0.442 38 C C 1.024 176.061 174.990 0.078 0.000 1.028 38 C CA -0.632 58.428 59.018 0.071 0.000 1.164 38 C CB -1.296 26.484 27.740 0.067 0.000 1.593 38 C HN 0.730 nan 8.230 nan 0.000 0.557 39 E N 2.150 122.403 120.200 0.089 0.000 2.482 39 E HA -0.086 4.264 4.350 0.000 0.000 0.196 39 E C 1.813 178.474 176.600 0.101 0.000 1.047 39 E CA 0.382 56.855 56.400 0.121 0.000 0.869 39 E CB -0.126 29.689 29.700 0.191 0.000 0.836 39 E HN 0.844 nan 8.360 nan 0.000 0.520 40 N N 0.612 119.359 118.700 0.079 0.000 2.459 40 N HA -0.094 4.646 4.740 0.000 0.000 0.181 40 N C 1.344 176.875 175.510 0.036 0.000 1.046 40 N CA 0.889 53.973 53.050 0.056 0.000 0.904 40 N CB -0.171 38.347 38.487 0.052 0.000 0.964 40 N HN 0.091 nan 8.380 nan 0.000 0.444 41 V N -2.589 117.350 119.914 0.042 0.000 3.039 41 V HA 0.305 4.425 4.120 0.000 0.000 0.369 41 V C 0.188 176.297 176.094 0.025 0.000 1.344 41 V CA -0.659 61.659 62.300 0.029 0.000 1.270 41 V CB -0.275 31.570 31.823 0.036 0.000 1.284 41 V HN -0.065 nan 8.190 nan 0.000 0.518 42 Q N 2.073 121.885 119.800 0.019 0.000 2.259 42 Q HA 0.376 4.716 4.340 0.000 0.000 0.246 42 Q C -1.355 174.599 176.000 -0.076 0.000 0.920 42 Q CA -1.879 53.930 55.803 0.010 0.000 0.895 42 Q CB 2.043 30.803 28.738 0.037 0.000 1.220 42 Q HN 0.229 nan 8.270 nan 0.000 0.439 43 P HA -0.233 nan 4.420 nan 0.000 0.218 43 P C 0.927 177.927 177.300 -0.500 0.000 1.154 43 P CA 1.903 64.804 63.100 -0.332 0.000 0.872 43 P CB 0.154 31.588 31.700 -0.444 0.000 0.790 44 S N -2.631 112.797 115.700 -0.453 0.000 2.593 44 S HA 0.334 4.804 4.470 0.000 0.000 0.217 44 S C 1.592 176.093 174.600 -0.165 0.000 0.966 44 S CA 0.580 58.575 58.200 -0.342 0.000 0.914 44 S CB -0.628 62.429 63.200 -0.239 0.000 0.776 44 S HN 0.375 nan 8.310 nan 0.000 0.523 45 G N 0.439 109.164 108.800 -0.125 0.000 2.201 45 G HA2 -0.149 3.811 3.960 0.000 0.000 0.212 45 G HA3 -0.149 3.811 3.960 0.000 0.000 0.212 45 G C 0.130 175.004 174.900 -0.044 0.000 0.994 45 G CA 0.208 45.268 45.100 -0.067 0.000 0.644 45 G HN 1.729 nan 8.290 nan 0.000 0.508 46 S N -1.164 114.495 115.700 -0.068 0.000 2.636 46 S HA 0.614 5.084 4.470 0.000 0.000 0.268 46 S C 0.736 175.287 174.600 -0.082 0.000 1.159 46 S CA 0.100 58.270 58.200 -0.051 0.000 0.815 46 S CB 0.188 63.310 63.200 -0.129 0.000 1.130 46 S HN 1.405 nan 8.310 nan 0.000 0.471 47 F N 0.991 120.935 119.950 -0.009 0.000 2.408 47 F HA 0.238 4.765 4.527 0.000 0.000 0.300 47 F C 1.918 177.742 175.800 0.040 0.000 1.090 47 F CA 0.744 58.733 58.000 -0.018 0.000 1.427 47 F CB -0.592 38.347 39.000 -0.102 0.000 1.070 47 F HN 0.438 nan 8.300 nan 0.000 0.549 48 K N 1.121 120.935 120.400 -0.978 0.000 2.144 48 K HA -0.247 4.073 4.320 0.000 0.000 0.209 48 K C 2.030 178.627 176.600 -0.005 0.000 1.047 48 K CA 1.758 57.739 56.287 -0.511 0.000 0.927 48 K CB -0.957 31.278 32.500 -0.441 0.000 0.716 48 K HN 0.421 nan 8.250 nan 0.000 0.454 49 I N 1.806 122.381 120.570 0.009 0.000 2.530 49 I HA -0.260 3.910 4.170 0.000 0.000 0.257 49 I C 2.123 178.390 176.117 0.250 0.000 1.179 49 I CA 1.189 62.578 61.300 0.149 0.000 1.440 49 I CB -0.149 37.925 38.000 0.123 0.000 1.087 49 I HN 0.092 nan 8.210 nan 0.000 0.440 50 R N -0.122 120.518 120.500 0.233 0.000 2.082 50 R HA -0.100 4.240 4.340 0.000 0.000 0.228 50 R C 2.330 178.737 176.300 0.178 0.000 1.140 50 R CA 1.634 57.824 56.100 0.151 0.000 0.920 50 R CB -1.346 29.034 30.300 0.133 0.000 0.828 50 R HN 0.484 nan 8.270 nan 0.000 0.430 51 G N 1.003 109.881 108.800 0.129 0.000 2.433 51 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 51 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 51 G C 1.509 176.414 174.900 0.008 0.000 1.186 51 G CA 0.661 45.608 45.100 -0.255 0.000 0.779 51 G HN 0.161 nan 8.290 nan 0.000 0.543 52 I N 1.321 121.923 120.570 0.055 0.000 2.286 52 I HA -0.101 4.069 4.170 0.000 0.000 0.248 52 I C 3.050 179.299 176.117 0.220 0.000 1.115 52 I CA 0.937 62.296 61.300 0.099 0.000 1.392 52 I CB -0.405 37.633 38.000 0.062 0.000 1.065 52 I HN 0.271 nan 8.210 nan 0.000 0.418 53 G N -0.359 108.603 108.800 0.270 0.000 2.418 53 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 53 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 53 G C 1.627 176.674 174.900 0.245 0.000 1.158 53 G CA 0.788 46.117 45.100 0.381 0.000 0.771 53 G HN 0.451 nan 8.290 nan 0.000 0.545 54 H N -0.730 118.402 119.070 0.102 0.000 2.389 54 H HA -0.079 4.477 4.556 0.000 0.000 0.299 54 H C 2.236 177.569 175.328 0.007 0.000 1.081 54 H CA 1.289 57.347 56.048 0.016 0.000 1.345 54 H CB -0.127 29.647 29.762 0.019 0.000 1.393 54 H HN 0.329 nan 8.280 nan 0.000 0.520 55 F N 1.235 121.094 119.950 -0.153 0.000 2.069 55 F HA -0.269 4.258 4.527 0.000 0.000 0.298 55 F C 2.704 178.374 175.800 -0.216 0.000 1.113 55 F CA 1.836 59.680 58.000 -0.260 0.000 1.214 55 F CB -0.849 38.006 39.000 -0.242 0.000 0.978 55 F HN 0.215 nan 8.300 nan 0.000 0.474 56 C N 0.437 119.785 119.300 0.079 0.000 2.429 56 C HA -0.185 4.275 4.460 0.000 0.000 0.277 56 C C 2.706 177.641 174.990 -0.092 0.000 1.262 56 C CA 1.230 60.264 59.018 0.026 0.000 1.733 56 C CB -1.321 26.524 27.740 0.176 0.000 2.010 56 C HN 0.563 nan 8.230 nan 0.000 0.483 57 Q N 0.289 120.033 119.800 -0.094 0.000 2.124 57 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 57 Q C 2.206 178.063 176.000 -0.238 0.000 0.977 57 Q CA 1.157 56.870 55.803 -0.149 0.000 0.850 57 Q CB -0.162 28.441 28.738 -0.224 0.000 0.901 57 Q HN 0.638 nan 8.270 nan 0.000 0.429 58 E N 0.255 120.222 120.200 -0.390 0.000 2.072 58 E HA -0.119 4.231 4.350 0.000 0.000 0.191 58 E C 1.954 178.346 176.600 -0.346 0.000 0.985 58 E CA 0.906 57.067 56.400 -0.398 0.000 0.801 58 E CB -0.081 29.297 29.700 -0.537 0.000 0.750 58 E HN 0.346 nan 8.360 nan 0.000 0.452 59 M N 0.291 119.629 119.600 -0.437 0.000 2.213 59 M HA -0.077 4.403 4.480 0.000 0.000 0.263 59 M C 2.241 178.425 176.300 -0.194 0.000 1.062 59 M CA 1.097 56.192 55.300 -0.342 0.000 1.105 59 M CB -1.254 31.119 32.600 -0.377 0.000 1.385 59 M HN 0.029 nan 8.290 nan 0.000 0.417 60 A N 0.657 123.379 122.820 -0.164 0.000 1.858 60 A HA -0.185 4.135 4.320 0.000 0.000 0.216 60 A C 2.304 179.830 177.584 -0.097 0.000 1.190 60 A CA 1.748 53.722 52.037 -0.104 0.000 0.617 60 A CB -0.565 18.394 19.000 -0.068 0.000 0.827 60 A HN 0.457 nan 8.150 nan 0.000 0.443 61 K N -0.412 119.920 120.400 -0.112 0.000 2.074 61 K HA -0.182 4.138 4.320 0.000 0.000 0.209 61 K C 2.018 178.566 176.600 -0.086 0.000 1.048 61 K CA 1.755 57.987 56.287 -0.093 0.000 0.926 61 K CB -0.175 32.263 32.500 -0.104 0.000 0.713 61 K HN 0.418 nan 8.250 nan 0.000 0.444 62 K N -0.010 120.325 120.400 -0.109 0.000 2.574 62 K HA -0.083 4.237 4.320 0.000 0.000 0.193 62 K C 0.291 176.852 176.600 -0.065 0.000 1.035 62 K CA 0.692 56.924 56.287 -0.090 0.000 0.982 62 K CB 0.047 32.476 32.500 -0.117 0.000 0.795 62 K HN 0.396 nan 8.250 nan 0.000 0.491 63 G N 0.798 109.560 108.800 -0.064 0.000 2.203 63 G HA2 -0.247 3.713 3.960 0.000 0.000 0.231 63 G HA3 -0.247 3.713 3.960 0.000 0.000 0.231 63 G C -0.146 174.731 174.900 -0.040 0.000 1.058 63 G CA -0.051 45.022 45.100 -0.044 0.000 0.781 63 G HN 0.361 nan 8.290 nan 0.000 0.496 64 C N -0.103 119.160 119.300 -0.061 0.000 2.585 64 C HA 0.728 5.188 4.460 0.000 0.000 0.406 64 C C 1.705 176.653 174.990 -0.071 0.000 1.312 64 C CA -0.225 58.758 59.018 -0.059 0.000 1.924 64 C CB 0.356 28.044 27.740 -0.086 0.000 2.578 64 C HN 0.561 nan 8.230 nan 0.000 0.580 65 R N 1.714 122.176 120.500 -0.064 0.000 2.365 65 R HA 0.317 4.657 4.340 0.000 0.000 0.223 65 R C 0.007 176.191 176.300 -0.194 0.000 0.899 65 R CA 0.320 56.367 56.100 -0.088 0.000 1.059 65 R CB -0.190 30.103 30.300 -0.012 0.000 1.086 65 R HN 0.806 nan 8.270 nan 0.000 0.522 66 H N -0.360 118.460 119.070 -0.416 0.000 3.099 66 H HA 0.328 4.884 4.556 0.000 0.000 0.342 66 H C -1.515 173.455 175.328 -0.597 0.000 1.054 66 H CA -0.595 55.011 56.048 -0.737 0.000 1.328 66 H CB 0.946 29.729 29.762 -1.633 0.000 1.876 66 H HN -0.080 nan 8.280 nan 0.000 0.495 67 L N 4.654 125.695 121.223 -0.303 0.000 2.307 67 L HA 0.532 4.872 4.340 0.000 0.000 0.284 67 L C 0.060 176.927 176.870 -0.005 0.000 1.023 67 L CA -0.964 53.819 54.840 -0.095 0.000 0.810 67 L CB 1.975 43.990 42.059 -0.074 0.000 1.231 67 L HN 0.227 nan 8.230 nan 0.000 0.423 68 V N 2.973 122.945 119.914 0.097 0.000 2.914 68 V HA 0.698 4.818 4.120 0.000 0.000 0.314 68 V C -1.275 174.884 176.094 0.107 0.000 1.084 68 V CA -0.385 62.009 62.300 0.155 0.000 0.963 68 V CB 2.147 34.159 31.823 0.314 0.000 1.025 68 V HN 0.931 nan 8.190 nan 0.000 0.432 69 C N 3.606 122.962 119.300 0.095 0.000 3.082 69 C HA 0.650 5.110 4.460 0.000 0.000 0.324 69 C C 0.826 175.873 174.990 0.095 0.000 1.210 69 C CA 0.220 59.281 59.018 0.072 0.000 1.366 69 C CB 1.497 29.268 27.740 0.052 0.000 1.756 69 C HN 1.142 nan 8.230 nan 0.000 0.485 70 S N 1.809 117.585 115.700 0.125 0.000 2.568 70 S HA 0.231 4.701 4.470 0.000 0.000 0.232 70 S C 0.249 175.078 174.600 0.381 0.000 0.975 70 S CA 0.015 58.330 58.200 0.191 0.000 0.949 70 S CB 0.103 63.355 63.200 0.085 0.000 0.829 70 S HN 0.966 nan 8.310 nan 0.000 0.479 71 S N 0.727 116.572 115.700 0.242 0.000 2.422 71 S HA 0.602 5.072 4.470 0.000 0.000 0.308 71 S C 1.011 175.688 174.600 0.129 0.000 1.097 71 S CA -0.286 58.029 58.200 0.191 0.000 1.099 71 S CB 0.791 64.057 63.200 0.111 0.000 0.976 71 S HN 0.479 nan 8.310 nan 0.000 0.471 72 G N 3.518 112.391 108.800 0.123 0.000 3.042 72 G HA2 0.352 4.312 3.960 0.000 0.000 0.212 72 G HA3 0.352 4.312 3.960 0.000 0.000 0.212 72 G C 0.674 175.603 174.900 0.047 0.000 1.166 72 G CA 0.164 45.315 45.100 0.085 0.000 0.767 72 G HN 0.827 nan 8.290 nan 0.000 0.546 73 G N 0.483 109.302 108.800 0.032 0.000 2.666 73 G HA2 0.119 4.079 3.960 0.000 0.000 0.207 73 G HA3 0.119 4.079 3.960 0.000 0.000 0.207 73 G C 1.047 175.947 174.900 -0.000 0.000 1.481 73 G CA -0.177 44.929 45.100 0.009 0.000 1.071 73 G HN 0.095 nan 8.290 nan 0.000 0.572 74 N N 0.418 119.106 118.700 -0.020 0.000 2.166 74 N HA -0.148 4.592 4.740 0.000 0.000 0.186 74 N C 2.384 177.862 175.510 -0.054 0.000 1.019 74 N CA 1.279 54.300 53.050 -0.048 0.000 0.856 74 N CB -0.401 38.037 38.487 -0.081 0.000 0.993 74 N HN 0.422 nan 8.380 nan 0.000 0.426 75 A N 1.024 123.824 122.820 -0.034 0.000 1.877 75 A HA -0.026 4.294 4.320 0.000 0.000 0.216 75 A C 2.440 180.027 177.584 0.005 0.000 1.186 75 A CA 1.958 53.984 52.037 -0.018 0.000 0.620 75 A CB -1.228 17.783 19.000 0.019 0.000 0.822 75 A HN 0.354 nan 8.150 nan 0.000 0.443 76 G N -0.009 108.804 108.800 0.022 0.000 2.421 76 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 76 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 76 G C 1.535 176.455 174.900 0.032 0.000 1.171 76 G CA 1.112 46.234 45.100 0.036 0.000 0.775 76 G HN 0.475 nan 8.290 nan 0.000 0.543 77 I N 1.391 121.974 120.570 0.022 0.000 2.208 77 I HA -0.219 3.951 4.170 0.000 0.000 0.245 77 I C 3.304 179.451 176.117 0.049 0.000 1.097 77 I CA 1.029 62.345 61.300 0.026 0.000 1.363 77 I CB -0.266 37.735 38.000 0.002 0.000 1.051 77 I HN 0.263 nan 8.210 nan 0.000 0.413 78 A N 0.827 123.664 122.820 0.028 0.000 1.877 78 A HA -0.168 4.152 4.320 0.000 0.000 0.216 78 A C 2.586 180.242 177.584 0.121 0.000 1.186 78 A CA 1.882 53.957 52.037 0.064 0.000 0.620 78 A CB -0.912 18.098 19.000 0.016 0.000 0.822 78 A HN 0.427 nan 8.150 nan 0.000 0.443 79 A N 0.032 122.895 122.820 0.072 0.000 1.873 79 A HA 0.035 4.355 4.320 0.000 0.000 0.218 79 A C 2.569 180.182 177.584 0.048 0.000 1.193 79 A CA 2.728 54.803 52.037 0.064 0.000 0.629 79 A CB -1.286 17.735 19.000 0.035 0.000 0.826 79 A HN 1.199 nan 8.150 nan 0.000 0.447 80 A N -1.584 121.259 122.820 0.039 0.000 1.883 80 A HA -0.173 4.147 4.320 0.000 0.000 0.217 80 A C 2.180 179.760 177.584 -0.008 0.000 1.186 80 A CA 1.922 53.963 52.037 0.007 0.000 0.624 80 A CB -0.977 18.036 19.000 0.021 0.000 0.822 80 A HN 0.817 nan 8.150 nan 0.000 0.444 81 Y N 0.569 120.822 120.300 -0.079 0.000 2.097 81 Y HA -0.156 4.394 4.550 0.000 0.000 0.282 81 Y C 2.717 178.483 175.900 -0.223 0.000 1.152 81 Y CA 1.720 59.746 58.100 -0.124 0.000 1.136 81 Y CB -0.677 37.733 38.460 -0.084 0.000 0.975 81 Y HN 0.319 nan 8.280 nan 0.000 0.498 82 A N 0.673 123.463 122.820 -0.050 0.000 1.883 82 A HA -0.207 4.113 4.320 0.000 0.000 0.217 82 A C 2.449 179.859 177.584 -0.290 0.000 1.186 82 A CA 2.363 54.287 52.037 -0.189 0.000 0.624 82 A CB -1.674 17.463 19.000 0.230 0.000 0.822 82 A HN 0.680 nan 8.150 nan 0.000 0.444 83 A N -0.555 122.173 122.820 -0.154 0.000 1.883 83 A HA -0.218 4.102 4.320 0.000 0.000 0.217 83 A C 2.278 179.712 177.584 -0.250 0.000 1.186 83 A CA 1.928 53.866 52.037 -0.165 0.000 0.624 83 A CB -0.561 18.355 19.000 -0.141 0.000 0.822 83 A HN 0.560 nan 8.150 nan 0.000 0.444 84 R N -0.499 119.821 120.500 -0.300 0.000 2.080 84 R HA -0.145 4.195 4.340 0.000 0.000 0.236 84 R C 1.819 177.883 176.300 -0.393 0.000 1.137 84 R CA 1.634 57.546 56.100 -0.313 0.000 0.943 84 R CB -0.170 29.947 30.300 -0.306 0.000 0.846 84 R HN 0.263 nan 8.270 nan 0.000 0.431 85 K N 0.497 120.507 120.400 -0.649 0.000 2.360 85 K HA -0.119 4.201 4.320 0.000 0.000 0.201 85 K C 1.753 178.112 176.600 -0.402 0.000 1.046 85 K CA 0.918 56.773 56.287 -0.719 0.000 0.945 85 K CB -0.016 31.600 32.500 -1.473 0.000 0.750 85 K HN 0.348 nan 8.250 nan 0.000 0.464 86 L N -0.574 120.478 121.223 -0.286 0.000 2.585 86 L HA 0.119 4.459 4.340 0.000 0.000 0.226 86 L C 0.916 177.726 176.870 -0.100 0.000 1.113 86 L CA 0.259 55.056 54.840 -0.071 0.000 0.876 86 L CB 0.005 42.063 42.059 -0.002 0.000 1.072 86 L HN 0.285 nan 8.230 nan 0.000 0.468 87 G N 1.446 110.156 108.800 -0.150 0.000 2.198 87 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 87 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 87 G C 0.084 174.897 174.900 -0.145 0.000 1.025 87 G CA 0.148 45.169 45.100 -0.132 0.000 0.769 87 G HN 0.324 nan 8.290 nan 0.000 0.507 88 I N 0.433 120.897 120.570 -0.176 0.000 2.441 88 I HA 0.328 4.498 4.170 0.000 0.000 0.295 88 I C -2.056 173.869 176.117 -0.319 0.000 0.994 88 I CA -2.707 58.457 61.300 -0.227 0.000 1.144 88 I CB 2.016 39.895 38.000 -0.203 0.000 1.314 88 I HN -0.179 nan 8.210 nan 0.000 0.445 89 P HA 0.072 nan 4.420 nan 0.000 0.265 89 P C -1.016 175.865 177.300 -0.699 0.000 1.193 89 P CA -0.002 62.726 63.100 -0.620 0.000 0.765 89 P CB 0.598 31.747 31.700 -0.919 0.000 0.823 90 A N 2.735 125.323 122.820 -0.386 0.000 2.331 90 A HA 0.664 4.984 4.320 0.000 0.000 0.320 90 A C -0.424 177.117 177.584 -0.072 0.000 1.138 90 A CA -0.281 51.627 52.037 -0.216 0.000 0.790 90 A CB 0.807 19.730 19.000 -0.128 0.000 1.206 90 A HN 0.409 nan 8.150 nan 0.000 0.470 91 T N 3.693 118.270 114.554 0.038 0.000 2.840 91 T HA 0.480 4.830 4.350 0.000 0.000 0.287 91 T C -0.530 174.236 174.700 0.110 0.000 0.991 91 T CA -0.227 61.954 62.100 0.134 0.000 0.964 91 T CB 0.545 69.582 68.868 0.282 0.000 0.954 91 T HN 0.441 nan 8.240 nan 0.000 0.438 92 I N 3.852 124.475 120.570 0.088 0.000 2.354 92 I HA 0.458 4.628 4.170 0.000 0.000 0.292 92 I C 0.016 176.182 176.117 0.083 0.000 0.989 92 I CA -1.063 60.287 61.300 0.082 0.000 1.188 92 I CB 1.382 39.423 38.000 0.068 0.000 1.342 92 I HN 0.338 nan 8.210 nan 0.000 0.457 93 V N 7.940 127.901 119.914 0.079 0.000 2.350 93 V HA 0.567 4.687 4.120 0.000 0.000 0.285 93 V C -1.057 175.065 176.094 0.046 0.000 1.014 93 V CA -0.324 62.007 62.300 0.051 0.000 0.831 93 V CB 1.450 33.290 31.823 0.028 0.000 1.000 93 V HN 0.461 nan 8.190 nan 0.000 0.433 94 L N 7.772 129.031 121.223 0.059 0.000 2.279 94 L HA 0.781 5.121 4.340 0.000 0.000 0.262 94 L C -2.357 174.548 176.870 0.059 0.000 1.019 94 L CA -2.306 52.592 54.840 0.096 0.000 0.823 94 L CB 1.861 43.998 42.059 0.129 0.000 1.358 94 L HN 0.412 nan 8.230 nan 0.000 0.432 95 P HA 0.156 nan 4.420 nan 0.000 0.274 95 P C 0.043 177.377 177.300 0.056 0.000 1.246 95 P CA -0.249 62.887 63.100 0.060 0.000 0.795 95 P CB 0.994 32.756 31.700 0.104 0.000 1.006 96 E N 0.254 120.477 120.200 0.038 0.000 2.265 96 E HA -0.131 4.219 4.350 0.000 0.000 0.196 96 E C 1.774 178.398 176.600 0.040 0.000 0.996 96 E CA 1.480 57.900 56.400 0.034 0.000 0.832 96 E CB -0.295 29.419 29.700 0.023 0.000 0.756 96 E HN 0.503 nan 8.360 nan 0.000 0.491 97 S N 0.228 115.959 115.700 0.051 0.000 2.481 97 S HA -0.053 4.417 4.470 0.000 0.000 0.231 97 S C 1.090 175.721 174.600 0.053 0.000 0.996 97 S CA 0.126 58.356 58.200 0.050 0.000 0.942 97 S CB -0.334 62.901 63.200 0.058 0.000 0.768 97 S HN -0.029 nan 8.310 nan 0.000 0.520 98 T N 3.592 118.184 114.554 0.062 0.000 2.905 98 T HA 0.117 4.467 4.350 0.000 0.000 0.299 98 T C 0.270 174.997 174.700 0.045 0.000 1.024 98 T CA 0.267 62.403 62.100 0.061 0.000 1.151 98 T CB 0.512 69.423 68.868 0.071 0.000 0.987 98 T HN 0.443 nan 8.240 nan 0.000 0.535 99 S N 3.006 118.730 115.700 0.040 0.000 2.562 99 S HA 0.100 4.570 4.470 0.000 0.000 0.281 99 S C 1.433 176.051 174.600 0.030 0.000 1.333 99 S CA -0.968 57.251 58.200 0.031 0.000 1.052 99 S CB 0.199 63.415 63.200 0.027 0.000 0.884 99 S HN 0.651 nan 8.310 nan 0.000 0.506 100 L N 4.480 125.719 121.223 0.025 0.000 2.083 100 L HA -0.142 4.198 4.340 0.000 0.000 0.209 100 L C 2.614 179.497 176.870 0.022 0.000 1.083 100 L CA 2.391 57.245 54.840 0.023 0.000 0.752 100 L CB -1.387 40.684 42.059 0.020 0.000 0.899 100 L HN 0.994 nan 8.230 nan 0.000 0.433 101 Q N -1.498 118.314 119.800 0.020 0.000 2.170 101 Q HA -0.150 4.190 4.340 0.000 0.000 0.203 101 Q C 1.914 177.926 176.000 0.020 0.000 0.976 101 Q CA 1.796 57.610 55.803 0.018 0.000 0.858 101 Q CB -0.691 28.057 28.738 0.016 0.000 0.907 101 Q HN 0.348 nan 8.270 nan 0.000 0.433 102 V N 1.146 121.074 119.914 0.024 0.000 2.323 102 V HA -0.207 3.913 4.120 0.000 0.000 0.244 102 V C 2.451 178.563 176.094 0.030 0.000 1.041 102 V CA 1.411 63.728 62.300 0.028 0.000 1.025 102 V CB -0.390 31.454 31.823 0.035 0.000 0.656 102 V HN 0.240 nan 8.190 nan 0.000 0.451 103 V N -0.152 119.781 119.914 0.032 0.000 2.287 103 V HA -0.367 3.753 4.120 0.000 0.000 0.248 103 V C 2.500 178.610 176.094 0.026 0.000 1.053 103 V CA 2.291 64.610 62.300 0.032 0.000 1.027 103 V CB -0.835 31.006 31.823 0.031 0.000 0.646 103 V HN 0.584 nan 8.190 nan 0.000 0.447 104 Q N -0.559 119.254 119.800 0.022 0.000 2.084 104 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 104 Q C 2.477 178.487 176.000 0.017 0.000 0.978 104 Q CA 1.841 57.655 55.803 0.018 0.000 0.844 104 Q CB -0.295 28.453 28.738 0.016 0.000 0.898 104 Q HN 0.415 nan 8.270 nan 0.000 0.426 105 R N 1.109 121.620 120.500 0.018 0.000 2.091 105 R HA -0.115 4.225 4.340 0.000 0.000 0.238 105 R C 1.893 178.205 176.300 0.020 0.000 1.136 105 R CA 1.469 57.580 56.100 0.017 0.000 0.959 105 R CB -0.585 29.725 30.300 0.016 0.000 0.856 105 R HN 0.262 nan 8.270 nan 0.000 0.437 106 L N 0.059 121.296 121.223 0.023 0.000 2.093 106 L HA -0.131 4.209 4.340 0.000 0.000 0.208 106 L C 2.469 179.350 176.870 0.019 0.000 1.085 106 L CA 1.421 56.276 54.840 0.025 0.000 0.755 106 L CB -0.451 41.627 42.059 0.032 0.000 0.904 106 L HN 0.303 nan 8.230 nan 0.000 0.435 107 Q N -0.174 119.637 119.800 0.017 0.000 2.224 107 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 107 Q C 2.288 178.292 176.000 0.007 0.000 0.970 107 Q CA 1.173 56.983 55.803 0.011 0.000 0.865 107 Q CB -0.315 28.431 28.738 0.013 0.000 0.922 107 Q HN 0.603 nan 8.270 nan 0.000 0.445 108 G N 0.898 109.704 108.800 0.011 0.000 2.470 108 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 108 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 108 G C 1.205 176.112 174.900 0.011 0.000 1.121 108 G CA 0.416 45.523 45.100 0.010 0.000 0.766 108 G HN 0.161 nan 8.290 nan 0.000 0.553 109 E N 0.084 120.292 120.200 0.013 0.000 2.479 109 E HA 0.171 4.521 4.350 0.000 0.000 0.193 109 E C 1.728 178.316 176.600 -0.020 0.000 1.049 109 E CA 0.451 56.860 56.400 0.015 0.000 0.870 109 E CB 0.039 29.761 29.700 0.036 0.000 0.944 109 E HN 0.403 nan 8.360 nan 0.000 0.492 110 G N 0.999 109.785 108.800 -0.022 0.000 2.136 110 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 110 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 110 G C 0.377 175.250 174.900 -0.045 0.000 0.989 110 G CA 0.272 45.347 45.100 -0.040 0.000 0.682 110 G HN 0.479 nan 8.290 nan 0.000 0.522 111 A N -0.049 122.756 122.820 -0.025 0.000 2.312 111 A HA 0.780 5.100 4.320 0.000 0.000 0.328 111 A C 0.354 177.941 177.584 0.006 0.000 1.158 111 A CA 0.169 52.194 52.037 -0.019 0.000 0.821 111 A CB 0.643 19.640 19.000 -0.006 0.000 1.170 111 A HN 1.015 nan 8.150 nan 0.000 0.490 112 E N 0.473 120.686 120.200 0.022 0.000 2.313 112 E HA 0.534 4.884 4.350 0.000 0.000 0.272 112 E C -1.190 175.443 176.600 0.054 0.000 1.038 112 E CA -0.697 55.728 56.400 0.042 0.000 0.863 112 E CB 1.310 31.050 29.700 0.067 0.000 1.060 112 E HN 0.167 nan 8.360 nan 0.000 0.402 113 V N 2.754 122.698 119.914 0.050 0.000 2.376 113 V HA 0.165 4.285 4.120 0.000 0.000 0.287 113 V C -0.575 175.550 176.094 0.050 0.000 1.015 113 V CA -0.713 61.618 62.300 0.052 0.000 0.834 113 V CB 1.043 32.893 31.823 0.044 0.000 1.001 113 V HN 0.683 nan 8.190 nan 0.000 0.428 114 Q N 4.768 124.601 119.800 0.056 0.000 2.314 114 Q HA 0.526 4.866 4.340 0.000 0.000 0.259 114 Q C -1.207 174.813 176.000 0.033 0.000 0.951 114 Q CA -0.721 55.108 55.803 0.044 0.000 0.909 114 Q CB 2.006 30.773 28.738 0.048 0.000 1.236 114 Q HN 0.458 nan 8.270 nan 0.000 0.444 115 L N 3.721 124.960 121.223 0.026 0.000 2.262 115 L HA 0.434 4.774 4.340 0.000 0.000 0.288 115 L C 0.157 177.032 176.870 0.009 0.000 1.035 115 L CA -0.042 54.812 54.840 0.023 0.000 0.820 115 L CB 0.239 42.314 42.059 0.027 0.000 1.204 115 L HN 0.673 nan 8.230 nan 0.000 0.424 116 T N -0.703 113.848 114.554 -0.004 0.000 2.952 116 T HA 0.822 5.172 4.350 0.000 0.000 0.305 116 T C -0.052 174.630 174.700 -0.031 0.000 1.064 116 T CA -0.310 61.779 62.100 -0.019 0.000 1.008 116 T CB 2.389 71.238 68.868 -0.031 0.000 1.078 116 T HN 1.080 nan 8.240 nan 0.000 0.459 117 G N 1.764 110.549 108.800 -0.025 0.000 2.675 117 G HA2 0.044 4.004 3.960 0.000 0.000 0.686 117 G HA3 0.044 4.004 3.960 0.000 0.000 0.686 117 G C -0.078 174.821 174.900 -0.002 0.000 1.215 117 G CA 0.020 45.104 45.100 -0.027 0.000 0.777 117 G HN 0.983 nan 8.290 nan 0.000 0.638 118 K N -0.364 120.040 120.400 0.006 0.000 2.166 118 K HA 0.456 4.776 4.320 0.000 0.000 0.201 118 K C 1.219 177.846 176.600 0.045 0.000 1.052 118 K CA 1.387 57.689 56.287 0.024 0.000 0.969 118 K CB 0.242 32.754 32.500 0.021 0.000 0.761 118 K HN 1.208 nan 8.250 nan 0.000 0.459 119 V N -0.101 119.841 119.914 0.047 0.000 2.881 119 V HA 0.227 4.347 4.120 0.000 0.000 0.316 119 V C 0.170 176.330 176.094 0.111 0.000 1.070 119 V CA -0.996 61.361 62.300 0.094 0.000 0.976 119 V CB 1.394 33.270 31.823 0.090 0.000 1.038 119 V HN 0.532 nan 8.190 nan 0.000 0.446 120 W N 2.899 124.211 121.300 0.020 0.000 2.321 120 W HA -0.179 4.481 4.660 0.000 0.000 0.306 120 W C 1.788 178.320 176.519 0.022 0.000 1.217 120 W CA 2.175 59.534 57.345 0.022 0.000 1.257 120 W CB 0.013 29.489 29.460 0.027 0.000 1.145 120 W HN 0.863 nan 8.180 nan 0.000 0.509 121 D N 0.131 120.522 120.400 -0.015 0.000 2.133 121 D HA -0.256 4.384 4.640 0.000 0.000 0.192 121 D C 1.832 177.922 176.300 -0.350 0.000 1.001 121 D CA 2.280 56.142 54.000 -0.231 0.000 0.844 121 D CB -0.582 40.225 40.800 0.013 0.000 0.944 121 D HN 0.450 nan 8.370 nan 0.000 0.447 122 E N 0.666 120.744 120.200 -0.204 0.000 2.085 122 E HA -0.160 4.190 4.350 0.000 0.000 0.194 122 E C 2.163 178.619 176.600 -0.241 0.000 0.994 122 E CA 1.059 57.355 56.400 -0.173 0.000 0.801 122 E CB -0.085 29.559 29.700 -0.094 0.000 0.743 122 E HN 0.212 nan 8.360 nan 0.000 0.453 123 A N 1.534 124.168 122.820 -0.310 0.000 1.902 123 A HA -0.255 4.065 4.320 0.000 0.000 0.217 123 A C 1.975 179.307 177.584 -0.420 0.000 1.181 123 A CA 1.865 53.719 52.037 -0.306 0.000 0.623 123 A CB -0.658 18.179 19.000 -0.272 0.000 0.818 123 A HN 0.190 nan 8.150 nan 0.000 0.443 124 N N -0.390 117.844 118.700 -0.778 0.000 2.084 124 N HA -0.119 4.621 4.740 0.000 0.000 0.190 124 N C 1.418 176.709 175.510 -0.365 0.000 1.030 124 N CA 1.469 54.079 53.050 -0.733 0.000 0.849 124 N CB -0.352 37.323 38.487 -1.352 0.000 1.012 124 N HN 0.243 nan 8.380 nan 0.000 0.423 125 L N 0.652 121.686 121.223 -0.315 0.000 2.042 125 L HA -0.069 4.271 4.340 0.000 0.000 0.210 125 L C 2.438 179.222 176.870 -0.144 0.000 1.076 125 L CA 1.323 56.054 54.840 -0.181 0.000 0.749 125 L CB -0.937 41.035 42.059 -0.145 0.000 0.893 125 L HN 0.189 nan 8.230 nan 0.000 0.432 126 R N 0.098 120.505 120.500 -0.154 0.000 2.105 126 R HA -0.112 4.228 4.340 0.000 0.000 0.239 126 R C 2.146 178.391 176.300 -0.092 0.000 1.135 126 R CA 1.659 57.690 56.100 -0.116 0.000 0.967 126 R CB -0.765 29.470 30.300 -0.107 0.000 0.861 126 R HN 0.338 nan 8.270 nan 0.000 0.442 127 A N 0.238 123.003 122.820 -0.091 0.000 1.902 127 A HA -0.189 4.131 4.320 0.000 0.000 0.217 127 A C 2.070 179.648 177.584 -0.009 0.000 1.181 127 A CA 1.586 53.609 52.037 -0.024 0.000 0.623 127 A CB -0.467 18.517 19.000 -0.027 0.000 0.818 127 A HN 0.556 nan 8.150 nan 0.000 0.443 128 Q N -0.812 118.960 119.800 -0.046 0.000 2.119 128 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 128 Q C 1.979 177.953 176.000 -0.044 0.000 0.972 128 Q CA 1.160 56.946 55.803 -0.029 0.000 0.847 128 Q CB -0.144 28.567 28.738 -0.044 0.000 0.903 128 Q HN 0.548 nan 8.270 nan 0.000 0.433 129 E N 1.015 121.169 120.200 -0.076 0.000 2.038 129 E HA -0.157 4.193 4.350 0.000 0.000 0.195 129 E C 2.073 178.580 176.600 -0.154 0.000 1.000 129 E CA 0.999 57.336 56.400 -0.105 0.000 0.803 129 E CB -0.196 29.435 29.700 -0.115 0.000 0.750 129 E HN 0.366 nan 8.360 nan 0.000 0.448 130 L N 0.289 121.407 121.223 -0.175 0.000 2.079 130 L HA -0.166 4.174 4.340 0.000 0.000 0.210 130 L C 2.442 179.178 176.870 -0.224 0.000 1.081 130 L CA 1.113 55.745 54.840 -0.346 0.000 0.752 130 L CB -0.482 41.426 42.059 -0.252 0.000 0.896 130 L HN 0.054 nan 8.230 nan 0.000 0.433 131 A N -0.189 122.644 122.820 0.021 0.000 2.121 131 A HA -0.176 4.144 4.320 0.000 0.000 0.218 131 A C 2.254 179.870 177.584 0.053 0.000 1.154 131 A CA 1.248 53.368 52.037 0.139 0.000 0.679 131 A CB -0.306 18.768 19.000 0.122 0.000 0.795 131 A HN 0.342 nan 8.150 nan 0.000 0.458 132 K N -0.119 120.252 120.400 -0.047 0.000 2.211 132 K HA -0.052 4.268 4.320 0.000 0.000 0.203 132 K C 0.622 177.174 176.600 -0.081 0.000 1.050 132 K CA 0.367 56.620 56.287 -0.056 0.000 0.945 132 K CB -0.065 32.386 32.500 -0.082 0.000 0.732 132 K HN 0.454 nan 8.250 nan 0.000 0.451 133 R N 1.424 121.808 120.500 -0.193 0.000 2.811 133 R HA -0.091 4.249 4.340 0.000 0.000 0.265 133 R C 0.776 177.065 176.300 -0.017 0.000 1.026 133 R CA -0.057 55.897 56.100 -0.244 0.000 1.142 133 R CB 0.206 30.066 30.300 -0.733 0.000 1.027 133 R HN 0.112 nan 8.270 nan 0.000 0.465 134 D N 1.342 121.758 120.400 0.027 0.000 2.144 134 D HA -0.155 4.485 4.640 0.000 0.000 0.247 134 D C 1.557 177.967 176.300 0.183 0.000 1.166 134 D CA 2.136 56.193 54.000 0.095 0.000 1.014 134 D CB -0.468 40.378 40.800 0.078 0.000 1.532 134 D HN 0.661 nan 8.370 nan 0.000 0.551 135 G N -1.491 107.450 108.800 0.235 0.000 2.959 135 G HA2 -0.048 3.912 3.960 0.000 0.000 0.203 135 G HA3 -0.048 3.912 3.960 0.000 0.000 0.203 135 G C -0.478 174.558 174.900 0.228 0.000 1.176 135 G CA -0.185 45.030 45.100 0.192 0.000 0.860 135 G HN 0.178 nan 8.290 nan 0.000 0.507 136 W N 0.487 121.800 121.300 0.022 0.000 2.365 136 W HA 0.599 5.259 4.660 0.000 0.000 0.316 136 W C -0.023 176.517 176.519 0.035 0.000 1.164 136 W CA -0.831 56.536 57.345 0.038 0.000 1.204 136 W CB 1.150 30.602 29.460 -0.013 0.000 1.213 136 W HN -0.139 nan 8.180 nan 0.000 0.539 137 E N 1.934 122.266 120.200 0.220 0.000 2.256 137 E HA 0.131 4.481 4.350 0.000 0.000 0.268 137 E C -1.103 175.620 176.600 0.205 0.000 0.877 137 E CA -1.003 55.505 56.400 0.179 0.000 0.757 137 E CB 2.041 31.803 29.700 0.102 0.000 1.183 137 E HN 0.498 nan 8.360 nan 0.000 0.418 138 N N 1.739 120.552 118.700 0.189 0.000 2.444 138 N HA 0.188 4.928 4.740 0.000 0.000 0.271 138 N C -0.703 174.835 175.510 0.048 0.000 1.069 138 N CA -0.353 52.770 53.050 0.122 0.000 0.965 138 N CB 0.877 39.409 38.487 0.076 0.000 1.092 138 N HN 0.055 nan 8.380 nan 0.000 0.476 139 V N 6.234 126.132 119.914 -0.026 0.000 2.389 139 V HA 0.257 4.377 4.120 0.000 0.000 0.264 139 V C -1.761 174.105 176.094 -0.379 0.000 1.049 139 V CA -1.234 60.892 62.300 -0.291 0.000 0.932 139 V CB 0.638 32.398 31.823 -0.106 0.000 1.011 139 V HN 0.688 nan 8.190 nan 0.000 0.475 140 P HA 0.276 nan 4.420 nan 0.000 0.285 140 P C -2.132 174.961 177.300 -0.345 0.000 1.259 140 P CA -1.827 61.010 63.100 -0.438 0.000 0.794 140 P CB 1.486 32.897 31.700 -0.480 0.000 0.940 141 P HA -0.088 nan 4.420 nan 0.000 0.221 141 P C 0.659 178.062 177.300 0.171 0.000 1.150 141 P CA 1.338 64.440 63.100 0.004 0.000 0.800 141 P CB -0.093 31.685 31.700 0.129 0.000 0.787 142 F N -2.959 117.037 119.950 0.077 0.000 2.532 142 F HA 0.408 4.935 4.527 0.000 0.000 0.372 142 F C 0.033 176.017 175.800 0.307 0.000 0.806 142 F CA -0.542 57.588 58.000 0.217 0.000 0.992 142 F CB -0.773 38.368 39.000 0.234 0.000 0.990 142 F HN -0.354 nan 8.300 nan 0.000 0.632 143 D N 2.392 122.580 120.400 -0.353 0.000 2.517 143 D HA 0.199 4.839 4.640 0.000 0.000 0.220 143 D C -1.000 175.247 176.300 -0.089 0.000 1.158 143 D CA 0.842 54.876 54.000 0.057 0.000 0.992 143 D CB -0.474 40.240 40.800 -0.144 0.000 1.058 143 D HN 0.510 nan 8.370 nan 0.000 0.516 144 H N 2.308 121.019 119.070 -0.599 0.000 3.153 144 H HA 0.128 4.684 4.556 0.000 0.000 0.323 144 H C -2.404 171.952 175.328 -1.621 0.000 1.096 144 H CA -0.934 54.594 56.048 -0.867 0.000 1.385 144 H CB 1.835 31.324 29.762 -0.455 0.000 2.027 144 H HN 0.007 nan 8.280 nan 0.000 0.499 145 P HA -0.136 nan 4.420 nan 0.000 0.216 145 P C 1.848 179.019 177.300 -0.214 0.000 1.154 145 P CA 1.297 63.911 63.100 -0.809 0.000 0.865 145 P CB 0.351 31.816 31.700 -0.393 0.000 0.789 146 L N -1.640 119.701 121.223 0.197 0.000 2.131 146 L HA -0.153 4.187 4.340 0.000 0.000 0.210 146 L C 2.283 179.256 176.870 0.172 0.000 1.092 146 L CA 1.029 56.021 54.840 0.253 0.000 0.759 146 L CB -0.729 41.456 42.059 0.210 0.000 0.903 146 L HN -0.027 nan 8.230 nan 0.000 0.435 147 I N -0.819 119.723 120.570 -0.047 0.000 2.179 147 I HA -0.263 3.907 4.170 0.000 0.000 0.242 147 I C 2.417 178.417 176.117 -0.196 0.000 1.088 147 I CA 1.546 62.719 61.300 -0.211 0.000 1.357 147 I CB -1.186 36.653 38.000 -0.268 0.000 1.051 147 I HN 0.409 nan 8.210 nan 0.000 0.409 148 W N 1.252 122.560 121.300 0.013 0.000 2.358 148 W HA -0.148 4.512 4.660 0.000 0.000 0.303 148 W C 2.511 179.054 176.519 0.040 0.000 1.208 148 W CA 0.374 57.756 57.345 0.061 0.000 1.274 148 W CB -1.380 28.135 29.460 0.092 0.000 1.138 148 W HN 0.115 nan 8.180 nan 0.000 0.515 149 K N 0.636 121.165 120.400 0.215 0.000 2.057 149 K HA -0.103 4.217 4.320 0.000 0.000 0.207 149 K C 2.230 178.794 176.600 -0.060 0.000 1.049 149 K CA 1.812 58.146 56.287 0.078 0.000 0.931 149 K CB -1.088 31.455 32.500 0.072 0.000 0.714 149 K HN 0.194 nan 8.250 nan 0.000 0.440 150 G N 0.505 109.279 108.800 -0.043 0.000 2.433 150 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 150 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 150 G C 1.376 176.280 174.900 0.006 0.000 1.186 150 G CA 0.806 45.858 45.100 -0.081 0.000 0.779 150 G HN 0.370 nan 8.290 nan 0.000 0.543 151 H N 1.137 120.261 119.070 0.090 0.000 2.387 151 H HA -0.031 4.525 4.556 0.000 0.000 0.299 151 H C 2.916 178.248 175.328 0.006 0.000 1.099 151 H CA 0.983 57.086 56.048 0.092 0.000 1.315 151 H CB -0.901 28.984 29.762 0.205 0.000 1.380 151 H HN 0.365 nan 8.280 nan 0.000 0.513 152 A N 0.997 123.901 122.820 0.140 0.000 2.009 152 A HA -0.273 4.047 4.320 0.000 0.000 0.222 152 A C 2.692 180.259 177.584 -0.027 0.000 1.175 152 A CA 2.438 54.498 52.037 0.039 0.000 0.651 152 A CB -0.924 18.088 19.000 0.019 0.000 0.815 152 A HN 0.614 nan 8.150 nan 0.000 0.459 153 S N -0.129 115.536 115.700 -0.058 0.000 2.407 153 S HA -0.233 4.237 4.470 0.000 0.000 0.235 153 S C 1.872 176.435 174.600 -0.062 0.000 1.036 153 S CA 1.516 59.667 58.200 -0.082 0.000 1.013 153 S CB -0.854 62.240 63.200 -0.177 0.000 0.820 153 S HN 0.632 nan 8.310 nan 0.000 0.476 154 L N 1.157 122.347 121.223 -0.055 0.000 2.046 154 L HA -0.064 4.276 4.340 0.000 0.000 0.208 154 L C 2.432 179.282 176.870 -0.033 0.000 1.077 154 L CA 1.518 56.342 54.840 -0.028 0.000 0.747 154 L CB -0.365 41.680 42.059 -0.024 0.000 0.896 154 L HN 0.262 nan 8.230 nan 0.000 0.432 155 V N -0.272 119.607 119.914 -0.058 0.000 2.427 155 V HA -0.246 3.874 4.120 0.000 0.000 0.248 155 V C 2.607 178.575 176.094 -0.210 0.000 1.051 155 V CA 1.442 63.679 62.300 -0.105 0.000 1.048 155 V CB -0.634 31.115 31.823 -0.123 0.000 0.666 155 V HN 0.516 nan 8.190 nan 0.000 0.456 156 Q N 0.232 119.930 119.800 -0.169 0.000 2.061 156 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 156 Q C 2.243 178.168 176.000 -0.126 0.000 0.984 156 Q CA 1.903 57.600 55.803 -0.176 0.000 0.846 156 Q CB -0.359 28.318 28.738 -0.102 0.000 0.902 156 Q HN 0.730 nan 8.270 nan 0.000 0.421 157 E N 0.029 120.197 120.200 -0.054 0.000 2.153 157 E HA -0.161 4.189 4.350 0.000 0.000 0.194 157 E C 1.985 178.584 176.600 -0.002 0.000 0.988 157 E CA 0.447 56.843 56.400 -0.007 0.000 0.811 157 E CB 0.002 29.724 29.700 0.035 0.000 0.746 157 E HN 0.098 nan 8.360 nan 0.000 0.466 158 L N 1.468 122.686 121.223 -0.007 0.000 2.027 158 L HA -0.156 4.184 4.340 0.000 0.000 0.206 158 L C 2.239 179.183 176.870 0.122 0.000 1.074 158 L CA 1.644 56.531 54.840 0.079 0.000 0.745 158 L CB -0.626 41.534 42.059 0.168 0.000 0.898 158 L HN -0.035 nan 8.230 nan 0.000 0.433 159 K N -0.387 119.938 120.400 -0.125 0.000 2.147 159 K HA -0.121 4.199 4.320 0.000 0.000 0.205 159 K C 1.919 178.520 176.600 0.002 0.000 1.049 159 K CA 1.290 57.468 56.287 -0.182 0.000 0.936 159 K CB -0.000 32.114 32.500 -0.643 0.000 0.722 159 K HN 0.317 nan 8.250 nan 0.000 0.446 160 A N 0.384 123.189 122.820 -0.026 0.000 1.873 160 A HA -0.092 4.228 4.320 0.000 0.000 0.215 160 A C 2.384 179.985 177.584 0.029 0.000 1.186 160 A CA 1.542 53.579 52.037 0.000 0.000 0.616 160 A CB -0.531 18.465 19.000 -0.006 0.000 0.823 160 A HN 0.100 nan 8.150 nan 0.000 0.442 161 V N 0.128 120.063 119.914 0.035 0.000 2.239 161 V HA -0.056 4.064 4.120 0.000 0.000 0.242 161 V C 1.177 177.281 176.094 0.017 0.000 1.038 161 V CA 1.000 63.316 62.300 0.027 0.000 1.002 161 V CB -0.752 31.084 31.823 0.022 0.000 0.641 161 V HN 0.458 nan 8.190 nan 0.000 0.449 162 L N 3.167 124.402 121.223 0.020 0.000 2.401 162 L HA 0.190 4.531 4.340 0.000 0.000 0.283 162 L C 1.963 178.901 176.870 0.113 0.000 1.151 162 L CA -0.337 54.493 54.840 -0.016 0.000 0.942 162 L CB 0.252 42.253 42.059 -0.097 0.000 1.283 162 L HN 0.397 nan 8.230 nan 0.000 0.442 163 R N 0.945 121.491 120.500 0.077 0.000 2.153 163 R HA -0.143 4.197 4.340 0.000 0.000 0.252 163 R C 0.621 177.031 176.300 0.183 0.000 1.158 163 R CA 1.590 57.760 56.100 0.117 0.000 0.975 163 R CB -1.633 28.705 30.300 0.063 0.000 0.871 163 R HN 0.550 nan 8.270 nan 0.000 0.450 164 T N -1.272 113.324 114.554 0.071 0.000 2.895 164 T HA 0.577 4.927 4.350 0.000 0.000 0.283 164 T C -2.793 171.711 174.700 -0.326 0.000 1.014 164 T CA -2.664 59.414 62.100 -0.036 0.000 1.037 164 T CB 2.458 71.278 68.868 -0.079 0.000 1.006 164 T HN -0.076 nan 8.240 nan 0.000 0.468 165 P HA 0.183 nan 4.420 nan 0.000 0.265 165 P C -2.195 174.664 177.300 -0.735 0.000 1.187 165 P CA -0.758 61.490 63.100 -1.420 0.000 0.766 165 P CB -0.217 30.739 31.700 -1.240 0.000 0.820 166 P HA 0.095 nan 4.420 nan 0.000 0.278 166 P C 0.764 177.931 177.300 -0.222 0.000 1.258 166 P CA -0.256 62.653 63.100 -0.319 0.000 0.811 166 P CB 0.935 32.501 31.700 -0.223 0.000 1.063 167 G N 0.280 109.009 108.800 -0.119 0.000 2.422 167 G HA2 0.227 4.187 3.960 0.000 0.000 0.218 167 G HA3 0.227 4.187 3.960 0.000 0.000 0.218 167 G C 0.445 175.318 174.900 -0.046 0.000 1.140 167 G CA 0.891 45.946 45.100 -0.075 0.000 0.775 167 G HN 0.903 nan 8.290 nan 0.000 0.545 168 A N -1.644 121.156 122.820 -0.034 0.000 2.601 168 A HA 0.654 4.974 4.320 0.000 0.000 0.291 168 A C -2.197 175.391 177.584 0.005 0.000 1.075 168 A CA -0.542 51.494 52.037 -0.001 0.000 0.671 168 A CB 1.254 20.263 19.000 0.015 0.000 1.277 168 A HN 0.515 nan 8.150 nan 0.000 0.417 169 L N 0.848 122.084 121.223 0.021 0.000 2.385 169 L HA 0.757 5.097 4.340 0.000 0.000 0.273 169 L C -1.270 175.608 176.870 0.013 0.000 0.990 169 L CA -0.428 54.424 54.840 0.020 0.000 0.821 169 L CB 2.066 44.142 42.059 0.028 0.000 1.279 169 L HN 0.556 nan 8.230 nan 0.000 0.412 170 V N 6.102 126.016 119.914 -0.000 0.000 2.409 170 V HA 0.633 4.753 4.120 0.000 0.000 0.291 170 V C -0.470 175.600 176.094 -0.039 0.000 1.020 170 V CA -0.616 61.677 62.300 -0.010 0.000 0.848 170 V CB 1.492 33.307 31.823 -0.013 0.000 0.990 170 V HN 0.667 nan 8.190 nan 0.000 0.430 171 L N 2.787 123.977 121.223 -0.055 0.000 2.415 171 L HA 1.040 5.380 4.340 0.000 0.000 0.256 171 L C -0.324 176.493 176.870 -0.089 0.000 1.010 171 L CA -0.766 54.009 54.840 -0.108 0.000 0.826 171 L CB 1.571 43.520 42.059 -0.183 0.000 1.405 171 L HN 0.617 nan 8.230 nan 0.000 0.410 172 A N 1.123 123.877 122.820 -0.109 0.000 2.264 172 A HA 0.780 5.101 4.320 0.000 0.000 0.304 172 A C -0.507 177.011 177.584 -0.110 0.000 1.100 172 A CA -0.526 51.470 52.037 -0.068 0.000 0.839 172 A CB 1.306 20.284 19.000 -0.038 0.000 1.121 172 A HN 0.626 nan 8.150 nan 0.000 0.496 173 V N 0.967 120.835 119.914 -0.076 0.000 2.482 173 V HA 0.527 4.647 4.120 0.000 0.000 0.295 173 V C 0.926 176.945 176.094 -0.126 0.000 1.026 173 V CA 0.197 62.411 62.300 -0.143 0.000 0.856 173 V CB 1.034 32.754 31.823 -0.173 0.000 1.001 173 V HN 1.195 nan 8.190 nan 0.000 0.424 174 G N 3.366 112.058 108.800 -0.180 0.000 2.680 174 G HA2 0.281 4.241 3.960 0.000 0.000 0.224 174 G HA3 0.281 4.241 3.960 0.000 0.000 0.224 174 G C 1.158 175.800 174.900 -0.431 0.000 1.454 174 G CA 0.804 45.775 45.100 -0.215 0.000 0.900 174 G HN 0.889 nan 8.290 nan 0.000 0.570 175 G N -1.218 107.078 108.800 -0.840 0.000 3.044 175 G HA2 0.414 4.374 3.960 0.000 0.000 0.223 175 G HA3 0.414 4.374 3.960 0.000 0.000 0.223 175 G C 1.032 175.418 174.900 -0.856 0.000 1.123 175 G CA 0.773 44.923 45.100 -1.584 0.000 0.765 175 G HN 1.709 nan 8.290 nan 0.000 0.546 176 G N -0.771 107.731 108.800 -0.497 0.000 2.179 176 G HA2 -0.114 3.846 3.960 0.000 0.000 0.220 176 G HA3 -0.114 3.846 3.960 0.000 0.000 0.220 176 G C 1.314 176.168 174.900 -0.078 0.000 0.990 176 G CA 0.636 45.534 45.100 -0.336 0.000 0.646 176 G HN 0.929 nan 8.290 nan 0.000 0.517 177 G N 0.794 109.716 108.800 0.204 0.000 2.480 177 G HA2 0.005 3.965 3.960 0.000 0.000 0.216 177 G HA3 0.005 3.965 3.960 0.000 0.000 0.216 177 G C 1.768 176.933 174.900 0.442 0.000 1.200 177 G CA 1.727 47.176 45.100 0.581 0.000 0.782 177 G HN 1.086 nan 8.290 nan 0.000 0.554 178 L N 0.408 121.727 121.223 0.161 0.000 2.079 178 L HA 0.066 4.406 4.340 0.000 0.000 0.210 178 L C 2.561 179.326 176.870 -0.176 0.000 1.081 178 L CA 1.325 56.043 54.840 -0.202 0.000 0.752 178 L CB -0.470 41.180 42.059 -0.681 0.000 0.896 178 L HN 0.262 nan 8.230 nan 0.000 0.433 179 L N -0.855 120.241 121.223 -0.212 0.000 1.961 179 L HA -0.213 4.127 4.340 0.000 0.000 0.210 179 L C 2.551 179.282 176.870 -0.232 0.000 1.072 179 L CA 1.725 56.412 54.840 -0.256 0.000 0.749 179 L CB -0.652 41.166 42.059 -0.400 0.000 0.889 179 L HN 0.384 nan 8.230 nan 0.000 0.432 180 A N -0.238 122.379 122.820 -0.338 0.000 1.986 180 A HA -0.205 4.115 4.320 0.000 0.000 0.220 180 A C 2.219 179.672 177.584 -0.220 0.000 1.171 180 A CA 1.852 53.579 52.037 -0.516 0.000 0.640 180 A CB -1.311 16.887 19.000 -1.337 0.000 0.811 180 A HN 0.606 nan 8.150 nan 0.000 0.451 181 G N -0.323 108.487 108.800 0.016 0.000 2.404 181 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 181 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 181 G C 1.641 176.581 174.900 0.067 0.000 1.174 181 G CA 1.872 47.094 45.100 0.204 0.000 0.780 181 G HN 1.032 nan 8.290 nan 0.000 0.537 182 V N -0.921 118.984 119.914 -0.016 0.000 2.427 182 V HA -0.087 4.033 4.120 0.000 0.000 0.248 182 V C 2.667 178.742 176.094 -0.031 0.000 1.051 182 V CA 1.607 63.887 62.300 -0.033 0.000 1.048 182 V CB -0.726 31.060 31.823 -0.061 0.000 0.666 182 V HN 0.129 nan 8.190 nan 0.000 0.456 183 V N 1.270 121.148 119.914 -0.060 0.000 2.343 183 V HA -0.202 3.918 4.120 0.000 0.000 0.247 183 V C 3.162 179.230 176.094 -0.043 0.000 1.051 183 V CA 2.361 64.624 62.300 -0.062 0.000 1.036 183 V CB -1.377 30.382 31.823 -0.107 0.000 0.654 183 V HN 0.685 nan 8.190 nan 0.000 0.451 184 A N 0.514 123.318 122.820 -0.027 0.000 1.865 184 A HA -0.137 4.183 4.320 0.000 0.000 0.217 184 A C 2.460 180.037 177.584 -0.013 0.000 1.191 184 A CA 2.151 54.194 52.037 0.009 0.000 0.623 184 A CB -1.427 17.624 19.000 0.084 0.000 0.826 184 A HN 0.527 nan 8.150 nan 0.000 0.444 185 G N -0.202 108.587 108.800 -0.018 0.000 2.446 185 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 185 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 185 G C 1.577 176.413 174.900 -0.106 0.000 1.168 185 G CA 1.123 46.184 45.100 -0.066 0.000 0.771 185 G HN 0.434 nan 8.290 nan 0.000 0.551 186 L N -0.104 121.087 121.223 -0.054 0.000 2.012 186 L HA -0.090 4.250 4.340 0.000 0.000 0.210 186 L C 2.981 179.821 176.870 -0.051 0.000 1.073 186 L CA 0.781 55.613 54.840 -0.013 0.000 0.748 186 L CB -0.503 41.591 42.059 0.059 0.000 0.891 186 L HN 0.200 nan 8.230 nan 0.000 0.431 187 L N -0.531 120.661 121.223 -0.051 0.000 2.042 187 L HA -0.241 4.099 4.340 0.000 0.000 0.210 187 L C 2.612 179.441 176.870 -0.068 0.000 1.076 187 L CA 1.395 56.203 54.840 -0.054 0.000 0.749 187 L CB -0.559 41.477 42.059 -0.038 0.000 0.893 187 L HN 0.321 nan 8.230 nan 0.000 0.432 188 E N -0.215 119.935 120.200 -0.084 0.000 2.058 188 E HA -0.215 4.135 4.350 0.000 0.000 0.194 188 E C 1.931 178.440 176.600 -0.151 0.000 0.997 188 E CA 1.865 58.205 56.400 -0.100 0.000 0.801 188 E CB -0.114 29.525 29.700 -0.102 0.000 0.746 188 E HN 0.495 nan 8.360 nan 0.000 0.450 189 V N -2.535 117.223 119.914 -0.259 0.000 3.623 189 V HA 0.343 4.463 4.120 0.000 0.000 0.271 189 V C 1.099 177.007 176.094 -0.311 0.000 1.248 189 V CA 0.507 62.563 62.300 -0.408 0.000 1.156 189 V CB -0.275 31.042 31.823 -0.844 0.000 0.870 189 V HN 0.328 nan 8.190 nan 0.000 0.453 190 G N -0.608 108.122 108.800 -0.118 0.000 2.198 190 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 190 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 190 G C -0.287 174.776 174.900 0.272 0.000 1.042 190 G CA 0.318 45.447 45.100 0.049 0.000 0.791 190 G HN 0.633 nan 8.290 nan 0.000 0.502 191 W N 0.411 121.664 121.300 -0.078 0.000 2.764 191 W HA 0.453 5.113 4.660 0.000 0.000 0.427 191 W C 1.412 177.836 176.519 -0.157 0.000 0.896 191 W CA -0.643 56.656 57.345 -0.077 0.000 2.307 191 W CB -0.207 29.225 29.460 -0.047 0.000 1.192 191 W HN 0.378 nan 8.180 nan 0.000 0.731 192 Q N -0.896 118.839 119.800 -0.109 0.000 2.376 192 Q HA -0.207 4.133 4.340 0.000 0.000 0.211 192 Q C 0.944 176.741 176.000 -0.338 0.000 0.986 192 Q CA 1.633 57.266 55.803 -0.283 0.000 0.886 192 Q CB -0.592 27.888 28.738 -0.431 0.000 0.927 192 Q HN 0.489 nan 8.270 nan 0.000 0.457 193 H N -1.719 117.389 119.070 0.063 0.000 2.551 193 H HA 0.238 4.794 4.556 0.000 0.000 0.271 193 H C -0.280 175.048 175.328 -0.001 0.000 0.984 193 H CA -0.474 55.586 56.048 0.019 0.000 1.164 193 H CB 0.658 30.422 29.762 0.005 0.000 1.437 193 H HN -0.064 nan 8.280 nan 0.000 0.550 194 V N 5.434 125.386 119.914 0.065 0.000 2.479 194 V HA 0.049 4.169 4.120 0.000 0.000 0.281 194 V C -1.737 174.378 176.094 0.035 0.000 1.031 194 V CA -1.513 60.799 62.300 0.020 0.000 1.038 194 V CB 0.593 32.419 31.823 0.005 0.000 0.981 194 V HN 0.185 nan 8.190 nan 0.000 0.478 195 P HA 0.300 nan 4.420 nan 0.000 0.271 195 P C -0.700 176.638 177.300 0.064 0.000 1.218 195 P CA -0.104 63.030 63.100 0.056 0.000 0.780 195 P CB 1.185 32.961 31.700 0.126 0.000 0.901 196 I N 2.938 123.537 120.570 0.048 0.000 2.406 196 I HA 0.264 4.434 4.170 0.000 0.000 0.290 196 I C 0.085 176.266 176.117 0.107 0.000 0.999 196 I CA -1.023 60.309 61.300 0.054 0.000 1.124 196 I CB 1.455 39.464 38.000 0.015 0.000 1.289 196 I HN 0.125 nan 8.210 nan 0.000 0.441 197 I N 6.267 126.899 120.570 0.104 0.000 2.307 197 I HA 0.301 4.471 4.170 0.000 0.000 0.287 197 I C 0.542 176.707 176.117 0.081 0.000 1.054 197 I CA 0.016 61.388 61.300 0.121 0.000 1.218 197 I CB 1.183 39.225 38.000 0.069 0.000 1.398 197 I HN 0.539 nan 8.210 nan 0.000 0.475 198 A N 8.052 130.943 122.820 0.119 0.000 2.343 198 A HA 0.647 4.967 4.320 0.000 0.000 0.305 198 A C 0.072 177.726 177.584 0.117 0.000 1.308 198 A CA -0.523 51.588 52.037 0.123 0.000 0.949 198 A CB -0.080 19.089 19.000 0.282 0.000 1.148 198 A HN 0.512 nan 8.150 nan 0.000 0.545 199 M N 1.911 121.548 119.600 0.062 0.000 2.277 199 M HA 0.492 4.972 4.480 0.000 0.000 0.350 199 M C 0.168 176.507 176.300 0.066 0.000 1.180 199 M CA 0.250 55.583 55.300 0.056 0.000 1.103 199 M CB 0.589 33.206 32.600 0.029 0.000 1.577 199 M HN 0.760 nan 8.290 nan 0.000 0.459 200 E N 0.152 120.398 120.200 0.077 0.000 2.413 200 E HA 0.463 4.813 4.350 0.000 0.000 0.277 200 E C -1.015 175.641 176.600 0.092 0.000 0.958 200 E CA -0.629 55.828 56.400 0.094 0.000 0.779 200 E CB 2.489 32.278 29.700 0.147 0.000 1.278 200 E HN 0.705 nan 8.360 nan 0.000 0.456 201 T N -1.721 112.897 114.554 0.106 0.000 2.867 201 T HA 0.269 4.619 4.350 0.000 0.000 0.282 201 T C -0.105 174.717 174.700 0.203 0.000 1.000 201 T CA -0.717 61.452 62.100 0.114 0.000 1.042 201 T CB 1.005 69.919 68.868 0.076 0.000 0.973 201 T HN 0.523 nan 8.240 nan 0.000 0.465 202 H N 0.900 119.992 119.070 0.038 0.000 3.046 202 H HA 0.346 4.902 4.556 0.000 0.000 0.303 202 H C 1.504 176.918 175.328 0.145 0.000 1.002 202 H CA 1.001 57.051 56.048 0.005 0.000 1.460 202 H CB -0.347 29.367 29.762 -0.079 0.000 1.493 202 H HN 1.155 nan 8.280 nan 0.000 0.559 203 G N 2.736 111.782 108.800 0.411 0.000 2.255 203 G HA2 -0.201 3.759 3.960 0.000 0.000 0.196 203 G HA3 -0.201 3.759 3.960 0.000 0.000 0.196 203 G C 0.263 175.220 174.900 0.096 0.000 0.998 203 G CA -0.112 45.067 45.100 0.132 0.000 0.656 203 G HN 0.953 nan 8.290 nan 0.000 0.490 204 A N 0.944 123.865 122.820 0.169 0.000 2.958 204 A HA 0.584 4.904 4.320 0.000 0.000 0.214 204 A C 0.334 177.948 177.584 0.050 0.000 0.902 204 A CA 0.501 52.548 52.037 0.017 0.000 1.136 204 A CB -0.364 18.644 19.000 0.014 0.000 1.250 204 A HN 1.091 nan 8.150 nan 0.000 0.497 205 H N -0.987 118.117 119.070 0.057 0.000 2.539 205 H HA 0.135 4.691 4.556 0.000 0.000 0.293 205 H C 1.289 176.658 175.328 0.069 0.000 1.156 205 H CA 0.266 56.357 56.048 0.071 0.000 1.012 205 H CB -1.310 28.504 29.762 0.086 0.000 1.600 205 H HN 0.575 nan 8.280 nan 0.000 0.538 206 C N -1.173 118.066 119.300 -0.102 0.000 2.413 206 C HA -0.173 4.287 4.460 0.000 0.000 0.277 206 C C 2.355 177.402 174.990 0.094 0.000 1.265 206 C CA 0.234 59.221 59.018 -0.052 0.000 1.752 206 C CB -1.832 25.880 27.740 -0.047 0.000 1.998 206 C HN 0.536 nan 8.230 nan 0.000 0.489 207 F N 3.412 123.337 119.950 -0.043 0.000 2.075 207 F HA -0.052 4.475 4.527 0.000 0.000 0.297 207 F C 2.294 178.099 175.800 0.008 0.000 1.113 207 F CA 2.072 60.056 58.000 -0.027 0.000 1.218 207 F CB -1.266 37.709 39.000 -0.042 0.000 0.984 207 F HN 0.302 nan 8.300 nan 0.000 0.472 208 N N 0.253 118.930 118.700 -0.038 0.000 2.069 208 N HA -0.182 4.558 4.740 0.000 0.000 0.191 208 N C 1.947 177.423 175.510 -0.056 0.000 1.031 208 N CA 1.869 54.839 53.050 -0.134 0.000 0.852 208 N CB -0.518 37.977 38.487 0.013 0.000 1.018 208 N HN 0.326 nan 8.380 nan 0.000 0.423 209 A N 0.340 123.208 122.820 0.079 0.000 1.892 209 A HA -0.121 4.199 4.320 0.000 0.000 0.218 209 A C 2.359 179.948 177.584 0.009 0.000 1.188 209 A CA 2.205 54.291 52.037 0.083 0.000 0.631 209 A CB -1.436 17.613 19.000 0.081 0.000 0.822 209 A HN 0.496 nan 8.150 nan 0.000 0.447 210 A N -0.008 122.808 122.820 -0.006 0.000 1.877 210 A HA -0.064 4.256 4.320 0.000 0.000 0.216 210 A C 2.045 179.589 177.584 -0.067 0.000 1.186 210 A CA 1.610 53.642 52.037 -0.008 0.000 0.620 210 A CB -0.557 18.473 19.000 0.050 0.000 0.822 210 A HN 0.429 nan 8.150 nan 0.000 0.443 211 I N 0.293 120.755 120.570 -0.180 0.000 2.118 211 I HA -0.247 3.923 4.170 0.000 0.000 0.241 211 I C 2.580 178.626 176.117 -0.119 0.000 1.070 211 I CA 2.294 63.465 61.300 -0.214 0.000 1.327 211 I CB -2.098 35.680 38.000 -0.370 0.000 1.034 211 I HN 0.271 nan 8.210 nan 0.000 0.405 212 T N 1.457 115.952 114.554 -0.097 0.000 2.652 212 T HA -0.151 4.199 4.350 0.000 0.000 0.267 212 T C 1.896 176.577 174.700 -0.032 0.000 1.039 212 T CA 1.830 63.897 62.100 -0.056 0.000 1.153 212 T CB -0.391 68.456 68.868 -0.035 0.000 0.863 212 T HN 0.499 nan 8.240 nan 0.000 0.428 213 A N 0.347 123.156 122.820 -0.019 0.000 2.168 213 A HA 0.418 4.738 4.320 0.000 0.000 0.215 213 A C 2.010 179.590 177.584 -0.008 0.000 1.152 213 A CA 1.129 53.163 52.037 -0.005 0.000 0.716 213 A CB -1.018 17.987 19.000 0.008 0.000 0.794 213 A HN 0.867 nan 8.150 nan 0.000 0.465 214 G N -0.460 108.328 108.800 -0.020 0.000 2.179 214 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 214 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 214 G C 0.042 174.942 174.900 0.000 0.000 1.010 214 G CA 1.077 46.168 45.100 -0.015 0.000 0.736 214 G HN 1.373 nan 8.290 nan 0.000 0.513 215 K N -1.717 118.687 120.400 0.007 0.000 2.685 215 K HA 0.582 4.902 4.320 0.000 0.000 0.290 215 K C -0.234 176.386 176.600 0.034 0.000 1.018 215 K CA -1.438 54.863 56.287 0.023 0.000 0.860 215 K CB 0.619 33.132 32.500 0.023 0.000 1.498 215 K HN 0.123 nan 8.250 nan 0.000 0.390 216 L N 1.739 122.991 121.223 0.049 0.000 2.525 216 L HA 0.179 4.519 4.340 0.000 0.000 0.278 216 L C -0.296 176.604 176.870 0.050 0.000 1.218 216 L CA -0.166 54.711 54.840 0.062 0.000 0.878 216 L CB 0.513 42.617 42.059 0.075 0.000 1.127 216 L HN 0.356 nan 8.230 nan 0.000 0.492 217 V N 1.788 121.731 119.914 0.050 0.000 2.962 217 V HA 0.466 4.586 4.120 0.000 0.000 0.313 217 V C -0.196 175.920 176.094 0.035 0.000 1.099 217 V CA -0.618 61.705 62.300 0.037 0.000 0.971 217 V CB 2.425 34.265 31.823 0.028 0.000 1.028 217 V HN 0.750 nan 8.190 nan 0.000 0.430 218 T N 4.078 118.650 114.554 0.030 0.000 2.833 218 T HA 0.521 4.871 4.350 0.000 0.000 0.297 218 T C -0.600 174.104 174.700 0.006 0.000 1.015 218 T CA -0.391 61.725 62.100 0.027 0.000 0.963 218 T CB 0.911 69.807 68.868 0.046 0.000 0.955 218 T HN 0.258 nan 8.240 nan 0.000 0.449 219 L N 6.769 127.975 121.223 -0.028 0.000 2.455 219 L HA 0.219 4.559 4.340 0.000 0.000 0.272 219 L C -0.588 176.275 176.870 -0.012 0.000 1.174 219 L CA -1.498 53.313 54.840 -0.048 0.000 0.869 219 L CB 0.157 42.141 42.059 -0.127 0.000 1.130 219 L HN 0.375 nan 8.230 nan 0.000 0.474 220 P HA -0.133 nan 4.420 nan 0.000 0.216 220 P C -0.644 176.664 177.300 0.014 0.000 1.150 220 P CA 1.246 64.356 63.100 0.017 0.000 0.837 220 P CB 0.170 31.883 31.700 0.021 0.000 0.786 221 D N -2.089 118.311 120.400 -0.000 0.000 2.663 221 D HA 0.293 4.933 4.640 0.000 0.000 0.233 221 D C -0.834 175.452 176.300 -0.024 0.000 1.240 221 D CA -0.709 53.288 54.000 -0.004 0.000 0.774 221 D CB 0.275 41.080 40.800 0.008 0.000 1.443 221 D HN -0.247 nan 8.370 nan 0.000 0.441 222 I N 1.783 122.334 120.570 -0.032 0.000 2.337 222 I HA 0.213 4.383 4.170 0.000 0.000 0.291 222 I C 1.470 177.569 176.117 -0.030 0.000 1.046 222 I CA -0.236 61.039 61.300 -0.043 0.000 1.324 222 I CB 0.484 38.450 38.000 -0.058 0.000 1.409 222 I HN 0.790 nan 8.210 nan 0.000 0.494 223 T N 0.747 115.284 114.554 -0.029 0.000 3.022 223 T HA 0.062 4.412 4.350 0.000 0.000 0.250 223 T C 0.954 175.632 174.700 -0.036 0.000 1.060 223 T CA -0.159 61.923 62.100 -0.030 0.000 1.013 223 T CB 0.186 69.027 68.868 -0.045 0.000 0.982 223 T HN 0.442 nan 8.240 nan 0.000 0.508 224 S N 0.356 116.038 115.700 -0.029 0.000 2.572 224 S HA 0.254 4.724 4.470 0.000 0.000 0.279 224 S C 1.364 175.936 174.600 -0.047 0.000 1.341 224 S CA -0.575 57.609 58.200 -0.025 0.000 1.043 224 S CB 1.010 64.217 63.200 0.011 0.000 0.887 224 S HN 0.146 nan 8.310 nan 0.000 0.516 225 V N 3.858 123.731 119.914 -0.068 0.000 2.809 225 V HA 0.046 4.166 4.120 0.000 0.000 0.256 225 V C 1.669 177.725 176.094 -0.063 0.000 1.080 225 V CA 1.607 63.847 62.300 -0.101 0.000 1.102 225 V CB -0.827 30.906 31.823 -0.150 0.000 0.705 225 V HN 0.924 nan 8.190 nan 0.000 0.475 226 A N 0.544 123.342 122.820 -0.036 0.000 3.026 226 A HA 0.160 4.480 4.320 0.000 0.000 0.272 226 A C 1.609 179.177 177.584 -0.027 0.000 1.782 226 A CA -0.201 51.823 52.037 -0.022 0.000 1.451 226 A CB -0.365 18.633 19.000 -0.003 0.000 1.081 226 A HN 0.305 nan 8.150 nan 0.000 0.611 227 K N 0.495 120.874 120.400 -0.036 0.000 2.107 227 K HA -0.155 4.165 4.320 0.000 0.000 0.211 227 K C 1.739 178.311 176.600 -0.046 0.000 1.049 227 K CA 1.795 58.055 56.287 -0.046 0.000 0.927 227 K CB -0.556 31.918 32.500 -0.044 0.000 0.714 227 K HN 0.532 nan 8.250 nan 0.000 0.452 228 S N 0.875 116.559 115.700 -0.026 0.000 2.500 228 S HA -0.012 4.458 4.470 0.000 0.000 0.239 228 S C 1.566 176.154 174.600 -0.021 0.000 0.989 228 S CA 0.631 58.822 58.200 -0.015 0.000 0.951 228 S CB -0.070 63.139 63.200 0.014 0.000 0.759 228 S HN 0.238 nan 8.310 nan 0.000 0.523 229 L N -0.051 121.152 121.223 -0.032 0.000 2.728 229 L HA 0.270 4.610 4.340 0.000 0.000 0.238 229 L C 1.907 178.733 176.870 -0.074 0.000 1.143 229 L CA -0.094 54.717 54.840 -0.047 0.000 0.937 229 L CB -0.144 41.905 42.059 -0.017 0.000 1.225 229 L HN 0.244 nan 8.230 nan 0.000 0.507 230 G N 0.799 109.550 108.800 -0.081 0.000 3.028 230 G HA2 0.111 4.071 3.960 0.000 0.000 0.205 230 G HA3 0.111 4.071 3.960 0.000 0.000 0.205 230 G C 0.803 175.628 174.900 -0.125 0.000 1.182 230 G CA 0.199 45.239 45.100 -0.100 0.000 0.860 230 G HN 0.360 nan 8.290 nan 0.000 0.507 231 A N 0.223 122.961 122.820 -0.137 0.000 2.522 231 A HA 0.320 4.640 4.320 0.000 0.000 0.256 231 A C 1.399 178.934 177.584 -0.082 0.000 1.086 231 A CA -0.010 51.956 52.037 -0.117 0.000 0.763 231 A CB 0.355 19.201 19.000 -0.256 0.000 1.024 231 A HN 0.401 nan 8.150 nan 0.000 0.502 232 K N 0.929 121.305 120.400 -0.041 0.000 2.211 232 K HA -0.034 4.286 4.320 0.000 0.000 0.203 232 K C -0.141 176.462 176.600 0.004 0.000 1.050 232 K CA 1.249 57.521 56.287 -0.024 0.000 0.945 232 K CB 0.054 32.559 32.500 0.008 0.000 0.732 232 K HN 0.710 nan 8.250 nan 0.000 0.451 233 T N 0.523 115.108 114.554 0.052 0.000 2.928 233 T HA 0.176 4.526 4.350 0.000 0.000 0.296 233 T C -0.917 173.843 174.700 0.100 0.000 1.000 233 T CA -0.612 61.537 62.100 0.082 0.000 0.989 233 T CB 2.482 71.423 68.868 0.122 0.000 1.005 233 T HN -0.174 nan 8.240 nan 0.000 0.442 234 V N 2.990 122.948 119.914 0.073 0.000 2.924 234 V HA 0.632 4.752 4.120 0.000 0.000 0.305 234 V C 0.699 176.890 176.094 0.161 0.000 1.073 234 V CA -0.327 62.000 62.300 0.045 0.000 1.098 234 V CB 0.669 32.559 31.823 0.112 0.000 1.000 234 V HN 1.117 nan 8.190 nan 0.000 0.484 235 A N 5.044 127.993 122.820 0.215 0.000 2.462 235 A HA 0.549 4.869 4.320 0.000 0.000 0.243 235 A C 1.470 179.163 177.584 0.183 0.000 1.076 235 A CA 0.405 52.652 52.037 0.351 0.000 0.773 235 A CB 0.335 19.649 19.000 0.522 0.000 1.010 235 A HN 1.747 nan 8.150 nan 0.000 0.493 236 A N 1.955 124.886 122.820 0.184 0.000 1.908 236 A HA -0.191 4.129 4.320 0.000 0.000 0.218 236 A C 2.135 179.753 177.584 0.057 0.000 1.181 236 A CA 2.202 54.312 52.037 0.122 0.000 0.627 236 A CB -0.465 18.610 19.000 0.126 0.000 0.818 236 A HN 0.934 nan 8.150 nan 0.000 0.445 237 R N 0.140 120.647 120.500 0.011 0.000 2.127 237 R HA -0.089 4.251 4.340 0.000 0.000 0.238 237 R C 2.090 178.253 176.300 -0.227 0.000 1.134 237 R CA 1.856 57.836 56.100 -0.199 0.000 0.975 237 R CB -0.779 29.104 30.300 -0.696 0.000 0.865 237 R HN 0.437 nan 8.270 nan 0.000 0.447 238 A N 0.283 122.992 122.820 -0.185 0.000 1.877 238 A HA -0.138 4.182 4.320 0.000 0.000 0.216 238 A C 2.024 179.639 177.584 0.051 0.000 1.186 238 A CA 1.502 53.410 52.037 -0.215 0.000 0.620 238 A CB -0.744 18.059 19.000 -0.327 0.000 0.822 238 A HN 0.356 nan 8.150 nan 0.000 0.443 239 L N 0.146 121.464 121.223 0.159 0.000 2.083 239 L HA -0.133 4.207 4.340 0.000 0.000 0.209 239 L C 2.296 179.226 176.870 0.100 0.000 1.083 239 L CA 2.541 57.507 54.840 0.211 0.000 0.752 239 L CB -0.594 41.549 42.059 0.139 0.000 0.899 239 L HN 0.642 nan 8.230 nan 0.000 0.433 240 E N -1.430 118.792 120.200 0.036 0.000 2.150 240 E HA -0.234 4.116 4.350 0.000 0.000 0.193 240 E C 2.153 178.746 176.600 -0.011 0.000 0.985 240 E CA 1.329 57.732 56.400 0.005 0.000 0.814 240 E CB -0.163 29.527 29.700 -0.017 0.000 0.752 240 E HN 0.609 nan 8.360 nan 0.000 0.466 241 C N 1.134 120.413 119.300 -0.035 0.000 2.409 241 C HA -0.078 4.382 4.460 0.000 0.000 0.288 241 C C 2.361 177.352 174.990 0.003 0.000 1.395 241 C CA 0.294 59.283 59.018 -0.047 0.000 1.792 241 C CB -0.892 26.785 27.740 -0.106 0.000 1.847 241 C HN 0.557 nan 8.230 nan 0.000 0.534 242 M N 0.303 119.930 119.600 0.045 0.000 2.446 242 M HA -0.099 4.381 4.480 0.000 0.000 0.263 242 M C 2.013 178.312 176.300 -0.002 0.000 1.066 242 M CA 1.434 56.752 55.300 0.031 0.000 1.087 242 M CB -0.868 31.746 32.600 0.024 0.000 1.406 242 M HN 0.466 nan 8.290 nan 0.000 0.459 243 Q N -1.150 118.648 119.800 -0.003 0.000 2.376 243 Q HA 0.079 4.419 4.340 0.000 0.000 0.206 243 Q C 2.179 178.174 176.000 -0.008 0.000 0.921 243 Q CA 0.818 56.618 55.803 -0.006 0.000 0.911 243 Q CB -0.494 28.243 28.738 -0.002 0.000 1.032 243 Q HN 0.488 nan 8.270 nan 0.000 0.510 244 V N -1.390 118.514 119.914 -0.017 0.000 3.125 244 V HA 0.167 4.287 4.120 0.000 0.000 0.249 244 V C 0.372 176.449 176.094 -0.028 0.000 1.113 244 V CA 0.484 62.770 62.300 -0.023 0.000 1.106 244 V CB 0.508 32.310 31.823 -0.035 0.000 0.768 244 V HN 0.225 nan 8.190 nan 0.000 0.468 245 C N 0.539 119.822 119.300 -0.028 0.000 2.994 245 C HA 0.600 5.060 4.460 0.000 0.000 0.304 245 C C -0.481 174.486 174.990 -0.039 0.000 1.273 245 C CA -1.090 57.910 59.018 -0.029 0.000 1.537 245 C CB 1.628 29.348 27.740 -0.033 0.000 2.001 245 C HN 0.449 nan 8.230 nan 0.000 0.471 246 K N 2.273 122.644 120.400 -0.049 0.000 2.338 246 K HA 0.566 4.886 4.320 0.000 0.000 0.290 246 K C -1.042 175.444 176.600 -0.190 0.000 1.069 246 K CA 0.396 56.609 56.287 -0.125 0.000 0.941 246 K CB -0.408 32.029 32.500 -0.105 0.000 1.023 246 K HN 0.538 nan 8.250 nan 0.000 0.477 247 I N 4.991 125.434 120.570 -0.211 0.000 2.433 247 I HA 0.230 4.400 4.170 0.000 0.000 0.292 247 I C -0.218 175.750 176.117 -0.248 0.000 1.001 247 I CA -0.946 60.268 61.300 -0.144 0.000 1.119 247 I CB 1.483 39.510 38.000 0.045 0.000 1.289 247 I HN 0.491 nan 8.210 nan 0.000 0.438 248 H N 4.219 123.308 119.070 0.032 0.000 2.623 248 H HA 0.219 4.775 4.556 0.000 0.000 0.299 248 H C -0.260 175.078 175.328 0.016 0.000 1.052 248 H CA -0.288 55.764 56.048 0.005 0.000 1.231 248 H CB 1.857 31.618 29.762 -0.001 0.000 1.389 248 H HN 0.437 nan 8.280 nan 0.000 0.469 249 S N 4.000 119.737 115.700 0.062 0.000 2.465 249 S HA 0.153 4.623 4.470 0.000 0.000 0.279 249 S C -0.153 174.461 174.600 0.023 0.000 1.201 249 S CA -0.587 57.624 58.200 0.018 0.000 1.053 249 S CB 0.206 63.296 63.200 -0.184 0.000 0.953 249 S HN 0.490 nan 8.310 nan 0.000 0.488 250 E N 3.251 123.479 120.200 0.047 0.000 2.248 250 E HA 0.457 4.807 4.350 0.000 0.000 0.267 250 E C -1.143 175.470 176.600 0.022 0.000 0.877 250 E CA -0.667 55.744 56.400 0.019 0.000 0.759 250 E CB 2.051 31.762 29.700 0.019 0.000 1.182 250 E HN 0.415 nan 8.360 nan 0.000 0.418 251 V N 2.395 122.303 119.914 -0.011 0.000 2.495 251 V HA 0.508 4.628 4.120 0.000 0.000 0.298 251 V C 0.046 176.127 176.094 -0.023 0.000 1.031 251 V CA -0.847 61.447 62.300 -0.009 0.000 0.871 251 V CB 1.770 33.549 31.823 -0.073 0.000 0.988 251 V HN 0.524 nan 8.190 nan 0.000 0.432 252 V N 0.972 120.895 119.914 0.014 0.000 3.001 252 V HA 0.732 4.852 4.120 0.000 0.000 0.314 252 V C -0.271 175.851 176.094 0.047 0.000 1.099 252 V CA -0.928 61.382 62.300 0.016 0.000 0.989 252 V CB 2.079 33.916 31.823 0.023 0.000 1.040 252 V HN 0.698 nan 8.190 nan 0.000 0.434 253 E N 1.277 121.504 120.200 0.045 0.000 2.404 253 E HA 0.124 4.474 4.350 0.000 0.000 0.261 253 E C 0.401 177.032 176.600 0.051 0.000 1.074 253 E CA -0.034 56.407 56.400 0.070 0.000 0.917 253 E CB 0.929 30.662 29.700 0.054 0.000 0.965 253 E HN 0.788 nan 8.360 nan 0.000 0.433 254 D N 0.841 121.268 120.400 0.045 0.000 2.149 254 D HA -0.151 4.489 4.640 0.000 0.000 0.198 254 D C 1.828 178.136 176.300 0.012 0.000 0.990 254 D CA 2.058 56.069 54.000 0.019 0.000 0.839 254 D CB -0.246 40.550 40.800 -0.006 0.000 0.948 254 D HN 0.612 nan 8.370 nan 0.000 0.460 255 T N -0.997 113.569 114.554 0.020 0.000 2.759 255 T HA -0.179 4.171 4.350 0.000 0.000 0.269 255 T C 1.792 176.495 174.700 0.006 0.000 1.042 255 T CA 1.257 63.364 62.100 0.013 0.000 1.140 255 T CB -0.378 68.501 68.868 0.018 0.000 0.864 255 T HN 0.233 nan 8.240 nan 0.000 0.455 256 E N 1.447 121.656 120.200 0.014 0.000 2.106 256 E HA 0.110 4.460 4.350 0.000 0.000 0.192 256 E C 2.631 179.244 176.600 0.022 0.000 0.984 256 E CA 0.850 57.260 56.400 0.017 0.000 0.806 256 E CB -0.327 29.387 29.700 0.025 0.000 0.750 256 E HN 0.694 nan 8.360 nan 0.000 0.458 257 A N 0.829 123.663 122.820 0.023 0.000 1.873 257 A HA -0.118 4.202 4.320 0.000 0.000 0.215 257 A C 2.471 180.061 177.584 0.010 0.000 1.186 257 A CA 1.018 53.070 52.037 0.025 0.000 0.616 257 A CB -0.549 18.464 19.000 0.022 0.000 0.823 257 A HN 0.108 nan 8.150 nan 0.000 0.442 258 V N -0.194 119.717 119.914 -0.005 0.000 2.358 258 V HA -0.204 3.916 4.120 0.000 0.000 0.246 258 V C 2.827 178.900 176.094 -0.036 0.000 1.047 258 V CA 2.213 64.502 62.300 -0.018 0.000 1.035 258 V CB -0.816 30.995 31.823 -0.020 0.000 0.658 258 V HN 0.697 nan 8.190 nan 0.000 0.452 259 S N 0.409 116.084 115.700 -0.042 0.000 2.374 259 S HA -0.271 4.199 4.470 0.000 0.000 0.227 259 S C 2.089 176.597 174.600 -0.153 0.000 1.037 259 S CA 2.041 60.191 58.200 -0.084 0.000 1.024 259 S CB -0.365 62.796 63.200 -0.065 0.000 0.861 259 S HN 0.624 nan 8.310 nan 0.000 0.456 260 A N 0.635 123.402 122.820 -0.089 0.000 1.898 260 A HA 0.063 4.383 4.320 0.000 0.000 0.216 260 A C 2.387 179.940 177.584 -0.053 0.000 1.181 260 A CA 1.570 53.564 52.037 -0.071 0.000 0.620 260 A CB -1.033 18.069 19.000 0.170 0.000 0.819 260 A HN 0.470 nan 8.150 nan 0.000 0.442 261 V N 0.129 120.032 119.914 -0.017 0.000 2.282 261 V HA -0.329 3.791 4.120 0.000 0.000 0.249 261 V C 2.799 178.870 176.094 -0.037 0.000 1.057 261 V CA 2.524 64.822 62.300 -0.004 0.000 1.032 261 V CB -0.773 31.047 31.823 -0.004 0.000 0.645 261 V HN 0.738 nan 8.190 nan 0.000 0.447 262 Q N 0.149 119.903 119.800 -0.077 0.000 2.050 262 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 262 Q C 2.206 178.129 176.000 -0.130 0.000 0.980 262 Q CA 2.011 57.761 55.803 -0.089 0.000 0.840 262 Q CB -0.367 28.315 28.738 -0.094 0.000 0.898 262 Q HN 0.720 nan 8.270 nan 0.000 0.424 263 Q N -0.492 119.149 119.800 -0.266 0.000 2.079 263 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 263 Q C 2.018 177.943 176.000 -0.126 0.000 0.974 263 Q CA 1.029 56.611 55.803 -0.369 0.000 0.840 263 Q CB -0.247 27.868 28.738 -1.039 0.000 0.898 263 Q HN 0.371 nan 8.270 nan 0.000 0.430 264 L N 1.054 122.273 121.223 -0.006 0.000 2.079 264 L HA -0.171 4.169 4.340 0.000 0.000 0.210 264 L C 2.213 179.128 176.870 0.074 0.000 1.081 264 L CA 1.152 56.087 54.840 0.157 0.000 0.752 264 L CB -0.385 41.778 42.059 0.173 0.000 0.896 264 L HN 0.312 nan 8.230 nan 0.000 0.433 265 L N 0.197 121.435 121.223 0.025 0.000 2.017 265 L HA -0.210 4.130 4.340 0.000 0.000 0.208 265 L C 2.183 179.066 176.870 0.021 0.000 1.073 265 L CA 1.951 56.803 54.840 0.020 0.000 0.745 265 L CB -0.774 41.286 42.059 0.002 0.000 0.894 265 L HN 0.225 nan 8.230 nan 0.000 0.432 266 D N -0.410 119.993 120.400 0.004 0.000 2.117 266 D HA -0.155 4.485 4.640 0.000 0.000 0.198 266 D C 1.711 178.035 176.300 0.039 0.000 0.982 266 D CA 1.416 55.423 54.000 0.011 0.000 0.828 266 D CB -0.120 40.672 40.800 -0.014 0.000 0.967 266 D HN 0.454 nan 8.370 nan 0.000 0.464 267 D N 0.557 120.991 120.400 0.058 0.000 2.120 267 D HA -0.064 4.576 4.640 0.000 0.000 0.202 267 D C 1.251 177.607 176.300 0.093 0.000 0.972 267 D CA 0.870 54.924 54.000 0.089 0.000 0.837 267 D CB 0.141 41.020 40.800 0.132 0.000 0.989 267 D HN 0.169 nan 8.370 nan 0.000 0.469 268 E N 0.540 120.791 120.200 0.085 0.000 2.624 268 E HA 0.047 4.397 4.350 0.000 0.000 0.210 268 E C -0.149 176.486 176.600 0.058 0.000 0.997 268 E CA -0.167 56.277 56.400 0.073 0.000 0.999 268 E CB 0.303 30.044 29.700 0.070 0.000 1.040 268 E HN 0.340 nan 8.360 nan 0.000 0.469 269 R N 1.427 121.958 120.500 0.053 0.000 3.034 269 R HA -0.217 4.123 4.340 0.000 0.000 0.237 269 R C -0.229 176.093 176.300 0.037 0.000 0.861 269 R CA 0.795 56.919 56.100 0.040 0.000 0.588 269 R CB -2.560 27.762 30.300 0.037 0.000 1.035 269 R HN 0.194 nan 8.270 nan 0.000 0.488 270 M N -1.007 118.617 119.600 0.040 0.000 2.224 270 M HA 0.415 4.895 4.480 0.000 0.000 0.281 270 M C -1.261 175.060 176.300 0.035 0.000 1.025 270 M CA -1.387 53.935 55.300 0.037 0.000 0.954 270 M CB 2.004 34.630 32.600 0.043 0.000 1.639 270 M HN 0.043 nan 8.290 nan 0.000 0.461 271 L N 5.420 126.659 121.223 0.028 0.000 2.278 271 L HA 0.682 5.022 4.340 0.000 0.000 0.287 271 L C -0.582 176.304 176.870 0.026 0.000 1.072 271 L CA -0.160 54.693 54.840 0.023 0.000 0.819 271 L CB 1.169 43.237 42.059 0.016 0.000 1.176 271 L HN 0.695 nan 8.230 nan 0.000 0.435 272 V N 1.617 121.549 119.914 0.029 0.000 3.103 272 V HA 0.636 4.756 4.120 0.000 0.000 0.318 272 V C 0.101 176.210 176.094 0.026 0.000 1.114 272 V CA -0.996 61.324 62.300 0.033 0.000 1.020 272 V CB 1.553 33.403 31.823 0.045 0.000 1.085 272 V HN 0.752 nan 8.190 nan 0.000 0.446 273 E N 2.011 122.227 120.200 0.027 0.000 2.390 273 E HA 0.221 4.571 4.350 0.000 0.000 0.261 273 E C -1.846 174.765 176.600 0.018 0.000 1.076 273 E CA -1.338 55.072 56.400 0.018 0.000 0.905 273 E CB 1.170 30.882 29.700 0.020 0.000 0.984 273 E HN 0.582 nan 8.360 nan 0.000 0.427 274 P HA -0.258 nan 4.420 nan 0.000 0.216 274 P C 0.838 178.147 177.300 0.015 0.000 1.150 274 P CA 1.760 64.863 63.100 0.004 0.000 0.843 274 P CB 0.136 31.828 31.700 -0.013 0.000 0.787 275 A N -1.215 121.614 122.820 0.016 0.000 1.940 275 A HA -0.282 4.038 4.320 0.000 0.000 0.219 275 A C 2.462 180.065 177.584 0.031 0.000 1.176 275 A CA 1.985 54.036 52.037 0.023 0.000 0.631 275 A CB -1.836 17.181 19.000 0.027 0.000 0.814 275 A HN 0.336 nan 8.150 nan 0.000 0.446 276 C N -0.770 118.553 119.300 0.039 0.000 2.464 276 C HA 0.187 4.647 4.460 0.000 0.000 0.278 276 C C 2.842 177.857 174.990 0.043 0.000 1.375 276 C CA 0.744 59.787 59.018 0.042 0.000 1.761 276 C CB -1.568 26.204 27.740 0.053 0.000 1.944 276 C HN 0.613 nan 8.230 nan 0.000 0.509 277 G N 0.140 108.966 108.800 0.044 0.000 2.448 277 G HA2 0.003 3.963 3.960 0.000 0.000 0.219 277 G HA3 0.003 3.963 3.960 0.000 0.000 0.219 277 G C 1.924 176.859 174.900 0.059 0.000 1.127 277 G CA 0.954 46.088 45.100 0.058 0.000 0.766 277 G HN 0.691 nan 8.290 nan 0.000 0.552 278 A N 1.159 124.004 122.820 0.041 0.000 1.933 278 A HA 0.265 4.585 4.320 0.000 0.000 0.218 278 A C 2.795 180.399 177.584 0.034 0.000 1.175 278 A CA 2.158 54.219 52.037 0.039 0.000 0.628 278 A CB -0.686 18.334 19.000 0.034 0.000 0.814 278 A HN 0.690 nan 8.150 nan 0.000 0.444 279 A N -0.301 122.534 122.820 0.024 0.000 1.873 279 A HA -0.009 4.311 4.320 0.000 0.000 0.215 279 A C 2.086 179.676 177.584 0.011 0.000 1.186 279 A CA 1.472 53.514 52.037 0.008 0.000 0.616 279 A CB -0.629 18.366 19.000 -0.008 0.000 0.823 279 A HN 0.447 nan 8.150 nan 0.000 0.442 280 L N -0.485 120.760 121.223 0.036 0.000 2.362 280 L HA -0.117 4.223 4.340 0.000 0.000 0.219 280 L C 2.839 179.751 176.870 0.071 0.000 1.134 280 L CA 0.665 55.528 54.840 0.037 0.000 0.807 280 L CB -0.330 41.810 42.059 0.136 0.000 0.927 280 L HN 0.428 nan 8.230 nan 0.000 0.447 281 A N 0.002 122.879 122.820 0.095 0.000 2.070 281 A HA -0.129 4.191 4.320 0.000 0.000 0.220 281 A C 2.544 180.153 177.584 0.042 0.000 1.159 281 A CA 1.419 53.516 52.037 0.101 0.000 0.656 281 A CB -0.500 18.542 19.000 0.069 0.000 0.800 281 A HN 0.393 nan 8.150 nan 0.000 0.453 282 A N 0.097 122.918 122.820 0.002 0.000 1.933 282 A HA -0.054 4.266 4.320 0.000 0.000 0.218 282 A C 1.968 179.517 177.584 -0.058 0.000 1.175 282 A CA 1.666 53.688 52.037 -0.024 0.000 0.628 282 A CB -0.360 18.623 19.000 -0.028 0.000 0.814 282 A HN 0.429 nan 8.150 nan 0.000 0.444 283 I N -1.911 118.591 120.570 -0.114 0.000 2.272 283 I HA -0.110 4.060 4.170 0.000 0.000 0.235 283 I C 2.357 178.386 176.117 -0.145 0.000 1.071 283 I CA 1.010 62.190 61.300 -0.201 0.000 1.374 283 I CB -1.947 35.810 38.000 -0.405 0.000 1.121 283 I HN 0.416 nan 8.210 nan 0.000 0.420 284 Y N 1.365 121.642 120.300 -0.039 0.000 2.241 284 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 284 Y C 2.577 178.455 175.900 -0.037 0.000 1.166 284 Y CA 1.289 59.364 58.100 -0.041 0.000 1.203 284 Y CB -0.329 38.111 38.460 -0.035 0.000 0.977 284 Y HN 0.145 nan 8.280 nan 0.000 0.529 285 S N -1.177 114.590 115.700 0.113 0.000 2.605 285 S HA 0.195 4.665 4.470 0.000 0.000 0.217 285 S C 1.562 176.171 174.600 0.015 0.000 0.958 285 S CA 0.597 58.829 58.200 0.054 0.000 0.919 285 S CB 0.043 63.267 63.200 0.040 0.000 0.780 285 S HN 0.704 nan 8.310 nan 0.000 0.507 286 G N 1.375 110.175 108.800 -0.000 0.000 2.162 286 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 286 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 286 G C 0.787 175.666 174.900 -0.036 0.000 0.976 286 G CA 0.323 45.409 45.100 -0.024 0.000 0.655 286 G HN 0.423 nan 8.290 nan 0.000 0.533 287 L N -0.739 120.463 121.223 -0.035 0.000 2.013 287 L HA -0.071 4.269 4.340 0.000 0.000 0.212 287 L C 3.028 179.858 176.870 -0.067 0.000 1.073 287 L CA 2.348 57.160 54.840 -0.047 0.000 0.753 287 L CB -1.111 40.926 42.059 -0.038 0.000 0.890 287 L HN 0.386 nan 8.230 nan 0.000 0.432 288 L N -0.622 120.560 121.223 -0.067 0.000 2.079 288 L HA -0.184 4.156 4.340 0.000 0.000 0.210 288 L C 2.827 179.653 176.870 -0.073 0.000 1.081 288 L CA 1.539 56.334 54.840 -0.075 0.000 0.752 288 L CB -0.660 41.357 42.059 -0.071 0.000 0.896 288 L HN 0.184 nan 8.230 nan 0.000 0.433 289 R N -1.044 119.418 120.500 -0.063 0.000 2.066 289 R HA -0.123 4.217 4.340 0.000 0.000 0.232 289 R C 2.398 178.663 176.300 -0.057 0.000 1.131 289 R CA 1.206 57.273 56.100 -0.056 0.000 0.955 289 R CB -0.346 29.926 30.300 -0.047 0.000 0.851 289 R HN 0.321 nan 8.270 nan 0.000 0.432 290 R N 0.830 121.295 120.500 -0.059 0.000 2.080 290 R HA -0.105 4.235 4.340 0.000 0.000 0.236 290 R C 2.436 178.689 176.300 -0.078 0.000 1.137 290 R CA 1.351 57.415 56.100 -0.060 0.000 0.943 290 R CB -0.382 29.884 30.300 -0.056 0.000 0.846 290 R HN 0.176 nan 8.270 nan 0.000 0.431 291 L N 0.470 121.630 121.223 -0.106 0.000 2.079 291 L HA -0.238 4.102 4.340 0.000 0.000 0.210 291 L C 2.700 179.496 176.870 -0.122 0.000 1.081 291 L CA 1.508 56.254 54.840 -0.157 0.000 0.752 291 L CB -0.436 41.478 42.059 -0.241 0.000 0.896 291 L HN 0.380 nan 8.230 nan 0.000 0.433 292 Q N -0.589 119.156 119.800 -0.091 0.000 2.079 292 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 292 Q C 2.447 178.415 176.000 -0.054 0.000 0.974 292 Q CA 1.499 57.262 55.803 -0.067 0.000 0.840 292 Q CB -0.130 28.575 28.738 -0.055 0.000 0.898 292 Q HN 0.570 nan 8.270 nan 0.000 0.430 293 A N 1.363 124.152 122.820 -0.052 0.000 1.858 293 A HA -0.219 4.101 4.320 0.000 0.000 0.216 293 A C 1.715 179.274 177.584 -0.041 0.000 1.190 293 A CA 1.496 53.508 52.037 -0.041 0.000 0.617 293 A CB -0.511 18.465 19.000 -0.039 0.000 0.827 293 A HN 0.339 nan 8.150 nan 0.000 0.443 294 E N -1.537 118.634 120.200 -0.049 0.000 2.401 294 E HA 0.076 4.426 4.350 0.000 0.000 0.199 294 E C 1.252 177.829 176.600 -0.039 0.000 1.023 294 E CA 0.420 56.793 56.400 -0.044 0.000 0.859 294 E CB -0.263 29.404 29.700 -0.055 0.000 0.780 294 E HN 0.834 nan 8.360 nan 0.000 0.523 295 G N 0.322 109.096 108.800 -0.043 0.000 2.176 295 G HA2 -0.320 3.640 3.960 0.000 0.000 0.253 295 G HA3 -0.320 3.640 3.960 0.000 0.000 0.253 295 G C 0.853 175.736 174.900 -0.028 0.000 0.979 295 G CA 0.233 45.314 45.100 -0.031 0.000 0.641 295 G HN 0.398 nan 8.290 nan 0.000 0.530 296 C N 0.770 120.036 119.300 -0.057 0.000 2.536 296 C HA 0.655 5.115 4.460 0.000 0.000 0.285 296 C C 0.861 175.814 174.990 -0.060 0.000 1.371 296 C CA 0.196 59.182 59.018 -0.053 0.000 1.675 296 C CB -1.792 25.832 27.740 -0.193 0.000 1.689 296 C HN 0.452 nan 8.230 nan 0.000 0.589 297 L N 0.875 122.068 121.223 -0.050 0.000 2.545 297 L HA 0.374 4.714 4.340 0.000 0.000 0.258 297 L C -2.417 174.438 176.870 -0.026 0.000 0.942 297 L CA -1.493 53.327 54.840 -0.033 0.000 0.855 297 L CB 2.299 44.318 42.059 -0.066 0.000 1.374 297 L HN -0.210 nan 8.230 nan 0.000 0.411 298 P HA 0.058 nan 4.420 nan 0.000 0.265 298 P C -2.395 174.890 177.300 -0.024 0.000 1.187 298 P CA -0.853 62.235 63.100 -0.020 0.000 0.766 298 P CB 0.359 32.047 31.700 -0.021 0.000 0.820 299 P HA -0.098 nan 4.420 nan 0.000 0.218 299 P C 0.576 177.864 177.300 -0.020 0.000 1.146 299 P CA 1.582 64.669 63.100 -0.022 0.000 0.813 299 P CB 0.242 31.931 31.700 -0.019 0.000 0.778 300 S N -0.845 114.843 115.700 -0.019 0.000 2.594 300 S HA 0.577 5.047 4.470 0.000 0.000 0.296 300 S C -1.518 173.072 174.600 -0.017 0.000 1.124 300 S CA -0.681 57.510 58.200 -0.016 0.000 1.011 300 S CB 0.162 63.355 63.200 -0.013 0.000 1.016 300 S HN -0.255 nan 8.310 nan 0.000 0.485 301 L N 3.880 125.096 121.223 -0.013 0.000 2.381 301 L HA 0.507 4.847 4.340 0.000 0.000 0.274 301 L C 1.483 178.355 176.870 0.002 0.000 0.988 301 L CA -0.400 54.431 54.840 -0.014 0.000 0.824 301 L CB 1.469 43.520 42.059 -0.013 0.000 1.263 301 L HN 0.727 nan 8.230 nan 0.000 0.410 302 T N 0.429 114.977 114.554 -0.010 0.000 2.869 302 T HA -0.049 4.301 4.350 0.000 0.000 0.270 302 T C 0.573 175.314 174.700 0.068 0.000 1.082 302 T CA 1.579 63.684 62.100 0.009 0.000 1.123 302 T CB -0.049 68.797 68.868 -0.036 0.000 0.856 302 T HN 0.874 nan 8.240 nan 0.000 0.499 303 S N -1.900 113.835 115.700 0.060 0.000 2.707 303 S HA 0.413 4.883 4.470 0.000 0.000 0.268 303 S C -1.576 173.078 174.600 0.089 0.000 1.004 303 S CA -0.580 57.716 58.200 0.160 0.000 0.902 303 S CB 1.243 64.612 63.200 0.282 0.000 1.157 303 S HN 0.415 nan 8.310 nan 0.000 0.468 304 V N 0.995 120.999 119.914 0.150 0.000 2.668 304 V HA 0.749 4.869 4.120 0.000 0.000 0.304 304 V C -1.359 174.816 176.094 0.135 0.000 1.071 304 V CA -0.440 61.908 62.300 0.080 0.000 0.894 304 V CB 1.578 33.419 31.823 0.030 0.000 1.008 304 V HN 1.116 nan 8.190 nan 0.000 0.425 305 V N 7.264 127.229 119.914 0.086 0.000 2.370 305 V HA 0.486 4.606 4.120 0.000 0.000 0.279 305 V C -0.078 176.049 176.094 0.055 0.000 1.029 305 V CA -0.437 61.926 62.300 0.104 0.000 0.870 305 V CB 1.646 33.512 31.823 0.071 0.000 0.984 305 V HN 0.688 nan 8.190 nan 0.000 0.451 306 V N 6.620 126.565 119.914 0.052 0.000 2.347 306 V HA 0.414 4.534 4.120 0.000 0.000 0.280 306 V C 0.167 176.266 176.094 0.009 0.000 1.021 306 V CA -0.460 61.847 62.300 0.011 0.000 0.847 306 V CB 1.615 33.431 31.823 -0.011 0.000 0.990 306 V HN 0.667 nan 8.190 nan 0.000 0.444 307 I N 5.316 125.871 120.570 -0.024 0.000 2.421 307 I HA 0.109 4.279 4.170 0.000 0.000 0.291 307 I C 0.137 176.234 176.117 -0.034 0.000 1.089 307 I CA -0.072 61.200 61.300 -0.046 0.000 1.354 307 I CB 1.186 39.106 38.000 -0.134 0.000 1.413 307 I HN 0.329 nan 8.210 nan 0.000 0.513 308 V N 7.032 126.951 119.914 0.009 0.000 2.223 308 V HA -0.044 4.076 4.120 0.000 0.000 0.249 308 V C 1.337 177.468 176.094 0.061 0.000 1.233 308 V CA -0.391 61.928 62.300 0.032 0.000 1.131 308 V CB -0.202 31.649 31.823 0.047 0.000 1.298 308 V HN 1.066 nan 8.190 nan 0.000 0.498 309 C N 1.613 120.949 119.300 0.061 0.000 2.403 309 C HA 0.118 4.578 4.460 0.000 0.000 0.282 309 C C 2.081 177.198 174.990 0.211 0.000 1.297 309 C CA 0.350 59.495 59.018 0.212 0.000 1.785 309 C CB -1.635 26.234 27.740 0.215 0.000 1.963 309 C HN 1.168 nan 8.230 nan 0.000 0.507 310 G N 0.981 109.852 108.800 0.117 0.000 2.720 310 G HA2 0.313 4.273 3.960 0.000 0.000 0.293 310 G HA3 0.313 4.273 3.960 0.000 0.000 0.293 310 G C 0.621 175.559 174.900 0.063 0.000 1.256 310 G CA 0.993 46.141 45.100 0.080 0.000 0.974 310 G HN 2.808 nan 8.290 nan 0.000 0.551 311 G N -1.230 107.596 108.800 0.043 0.000 2.617 311 G HA2 0.201 4.161 3.960 0.000 0.000 0.686 311 G HA3 0.201 4.161 3.960 0.000 0.000 0.686 311 G C 0.142 175.045 174.900 0.006 0.000 1.214 311 G CA 0.702 45.813 45.100 0.019 0.000 0.796 311 G HN 1.236 nan 8.290 nan 0.000 0.654 312 N N 0.026 118.723 118.700 -0.005 0.000 2.387 312 N HA -0.049 4.691 4.740 0.000 0.000 0.176 312 N C 1.196 176.706 175.510 -0.000 0.000 1.022 312 N CA 0.432 53.478 53.050 -0.005 0.000 0.883 312 N CB 0.091 38.572 38.487 -0.011 0.000 1.019 312 N HN 0.518 nan 8.380 nan 0.000 0.435 313 N N 1.424 120.124 118.700 -0.000 0.000 2.892 313 N HA 0.109 4.849 4.740 0.000 0.000 0.300 313 N C -1.232 174.278 175.510 -0.000 0.000 1.211 313 N CA 0.131 53.181 53.050 -0.000 0.000 1.158 313 N CB -0.531 37.954 38.487 -0.003 0.000 1.455 313 N HN 0.136 nan 8.380 nan 0.000 0.524 314 I N 1.223 121.794 120.570 0.002 0.000 2.793 314 I HA 0.418 4.588 4.170 0.000 0.000 0.295 314 I C -1.964 174.155 176.117 0.004 0.000 1.610 314 I CA -0.442 60.860 61.300 0.002 0.000 0.986 314 I CB 1.542 39.544 38.000 0.004 0.000 1.402 314 I HN 0.553 nan 8.210 nan 0.000 0.500 315 N N 2.406 121.108 118.700 0.003 0.000 3.227 315 N HA 0.373 5.113 4.740 0.000 0.000 0.241 315 N C -0.260 175.252 175.510 0.004 0.000 1.480 315 N CA -0.211 52.842 53.050 0.005 0.000 0.886 315 N CB 0.546 39.037 38.487 0.005 0.000 1.406 315 N HN 0.252 nan 8.380 nan 0.000 0.514 316 S N 0.167 115.870 115.700 0.004 0.000 2.380 316 S HA -0.274 4.196 4.470 0.000 0.000 0.229 316 S C 1.484 176.086 174.600 0.003 0.000 1.050 316 S CA 1.885 60.087 58.200 0.003 0.000 1.100 316 S CB -0.556 62.647 63.200 0.004 0.000 0.984 316 S HN 0.583 nan 8.310 nan 0.000 0.434 317 R N 0.798 121.301 120.500 0.005 0.000 2.091 317 R HA -0.056 4.284 4.340 0.000 0.000 0.238 317 R C 2.436 178.740 176.300 0.006 0.000 1.136 317 R CA 1.161 57.265 56.100 0.006 0.000 0.959 317 R CB -0.331 29.973 30.300 0.007 0.000 0.856 317 R HN 0.327 nan 8.270 nan 0.000 0.437 318 E N 1.010 121.212 120.200 0.004 0.000 2.077 318 E HA -0.180 4.170 4.350 0.000 0.000 0.193 318 E C 1.971 178.570 176.600 -0.002 0.000 0.989 318 E CA 0.932 57.333 56.400 0.002 0.000 0.800 318 E CB -0.201 29.498 29.700 -0.001 0.000 0.746 318 E HN 0.103 nan 8.360 nan 0.000 0.452 319 L N 1.453 122.674 121.223 -0.002 0.000 2.042 319 L HA -0.202 4.138 4.340 0.000 0.000 0.210 319 L C 2.249 179.118 176.870 -0.002 0.000 1.076 319 L CA 1.754 56.591 54.840 -0.006 0.000 0.749 319 L CB -0.584 41.471 42.059 -0.006 0.000 0.893 319 L HN 0.043 nan 8.230 nan 0.000 0.432 320 Q N -0.343 119.459 119.800 0.003 0.000 2.050 320 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 320 Q C 2.291 178.301 176.000 0.018 0.000 0.980 320 Q CA 1.890 57.697 55.803 0.008 0.000 0.840 320 Q CB -0.596 28.146 28.738 0.008 0.000 0.898 320 Q HN 0.662 nan 8.270 nan 0.000 0.424 321 A N 0.828 123.660 122.820 0.020 0.000 1.865 321 A HA -0.197 4.123 4.320 0.000 0.000 0.217 321 A C 2.308 179.923 177.584 0.052 0.000 1.191 321 A CA 1.574 53.634 52.037 0.038 0.000 0.623 321 A CB -0.936 18.082 19.000 0.030 0.000 0.826 321 A HN 0.371 nan 8.150 nan 0.000 0.444 322 L N -0.818 120.413 121.223 0.013 0.000 2.012 322 L HA -0.253 4.087 4.340 0.000 0.000 0.210 322 L C 2.633 179.518 176.870 0.026 0.000 1.073 322 L CA 2.075 56.908 54.840 -0.013 0.000 0.748 322 L CB -0.550 41.485 42.059 -0.040 0.000 0.891 322 L HN 0.360 nan 8.230 nan 0.000 0.431 323 K N -0.774 119.637 120.400 0.019 0.000 2.097 323 K HA -0.139 4.181 4.320 0.000 0.000 0.206 323 K C 2.126 178.750 176.600 0.040 0.000 1.049 323 K CA 1.766 58.066 56.287 0.020 0.000 0.933 323 K CB -0.298 32.204 32.500 0.004 0.000 0.717 323 K HN 0.271 nan 8.250 nan 0.000 0.442 324 T N 0.069 114.653 114.554 0.050 0.000 2.668 324 T HA -0.169 4.181 4.350 0.000 0.000 0.262 324 T C 1.650 176.400 174.700 0.083 0.000 1.045 324 T CA 1.129 63.260 62.100 0.051 0.000 1.152 324 T CB -0.360 68.532 68.868 0.042 0.000 0.864 324 T HN 0.328 nan 8.240 nan 0.000 0.419 325 H N 0.617 119.684 119.070 -0.004 0.000 2.496 325 H HA -0.061 4.495 4.556 0.000 0.000 0.296 325 H C 0.957 176.283 175.328 -0.004 0.000 1.107 325 H CA 1.052 57.098 56.048 -0.003 0.000 1.263 325 H CB -0.143 29.618 29.762 -0.003 0.000 1.369 325 H HN 0.201 nan 8.280 nan 0.000 0.541 326 L N -0.173 121.176 121.223 0.209 0.000 3.014 326 L HA 0.282 4.622 4.340 0.000 0.000 0.263 326 L C 1.014 177.921 176.870 0.061 0.000 1.207 326 L CA 0.670 55.593 54.840 0.140 0.000 1.017 326 L CB 0.221 42.338 42.059 0.098 0.000 1.360 326 L HN 0.351 nan 8.230 nan 0.000 0.560 327 G N 0.753 109.579 108.800 0.042 0.000 2.387 327 G HA2 -0.239 3.721 3.960 0.000 0.000 0.270 327 G HA3 -0.239 3.721 3.960 0.000 0.000 0.270 327 G C -0.022 174.886 174.900 0.012 0.000 0.957 327 G CA 0.270 45.381 45.100 0.018 0.000 1.352 327 G HN 0.402 nan 8.290 nan 0.000 0.457 328 Q N 0.000 119.806 119.800 0.010 0.000 2.315 328 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 328 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 328 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 328 Q HN 0.000 nan 8.270 nan 0.000 0.481