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_B 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 0.000 175.930 176.000 -0.117 0.000 1.003 11 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 11 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 12 E N 4.394 124.535 120.200 -0.098 0.000 2.558 12 E HA 0.017 4.367 4.350 0.000 0.000 0.255 12 E C -2.082 174.378 176.600 -0.234 0.000 0.968 12 E CA -0.486 55.847 56.400 -0.112 0.000 0.939 12 E CB 0.058 29.730 29.700 -0.047 0.000 0.921 12 E HN 0.154 nan 8.360 nan 0.000 0.477 13 P HA 0.019 nan 4.420 nan 0.000 0.272 13 P C 0.229 177.381 177.300 -0.247 0.000 1.230 13 P CA -0.163 62.752 63.100 -0.308 0.000 0.788 13 P CB 0.411 31.995 31.700 -0.194 0.000 0.949 14 F N -1.036 118.960 119.950 0.078 0.000 2.615 14 F HA 0.002 4.529 4.527 0.000 0.000 0.297 14 F C 1.885 177.768 175.800 0.139 0.000 1.124 14 F CA 0.223 58.312 58.000 0.148 0.000 1.451 14 F CB -1.191 37.974 39.000 0.275 0.000 1.103 14 F HN 0.378 nan 8.300 nan 0.000 0.569 15 H N 0.270 119.496 119.070 0.259 0.000 2.546 15 H HA 0.531 5.087 4.556 0.000 0.000 0.365 15 H C -0.161 175.242 175.328 0.124 0.000 1.220 15 H CA -0.514 55.633 56.048 0.166 0.000 1.386 15 H CB 1.125 30.972 29.762 0.142 0.000 1.510 15 H HN -0.011 nan 8.280 nan 0.000 0.591 16 V N -0.674 119.323 119.914 0.137 0.000 2.919 16 V HA 0.387 4.507 4.120 0.000 0.000 0.316 16 V C 0.031 176.223 176.094 0.164 0.000 1.077 16 V CA -1.213 61.126 62.300 0.065 0.000 0.977 16 V CB 1.554 33.414 31.823 0.063 0.000 1.039 16 V HN 0.561 nan 8.190 nan 0.000 0.441 17 V N 3.524 123.502 119.914 0.105 0.000 2.403 17 V HA 0.244 4.365 4.120 0.000 0.000 0.265 17 V C 1.103 177.256 176.094 0.099 0.000 1.034 17 V CA 0.707 63.078 62.300 0.118 0.000 1.036 17 V CB 0.124 31.993 31.823 0.076 0.000 1.032 17 V HN 1.184 nan 8.190 nan 0.000 0.478 18 T N 5.060 119.680 114.554 0.110 0.000 2.899 18 T HA 0.423 4.773 4.350 0.000 0.000 0.295 18 T C -2.443 172.306 174.700 0.081 0.000 1.033 18 T CA -1.826 60.328 62.100 0.091 0.000 1.084 18 T CB 1.193 70.118 68.868 0.095 0.000 0.979 18 T HN 0.397 nan 8.240 nan 0.000 0.532 19 P HA 0.250 nan 4.420 nan 0.000 0.268 19 P C -0.886 176.472 177.300 0.096 0.000 1.205 19 P CA -0.595 62.553 63.100 0.080 0.000 0.771 19 P CB 0.308 32.052 31.700 0.072 0.000 0.858 20 L N 4.694 125.986 121.223 0.115 0.000 2.371 20 L HA 0.325 4.665 4.340 0.000 0.000 0.262 20 L C -1.112 175.897 176.870 0.232 0.000 1.054 20 L CA -0.098 54.838 54.840 0.161 0.000 0.924 20 L CB -0.442 41.695 42.059 0.130 0.000 1.295 20 L HN 0.199 nan 8.230 nan 0.000 0.441 21 L N 3.014 124.346 121.223 0.182 0.000 2.305 21 L HA 0.424 4.764 4.340 0.000 0.000 0.281 21 L C 0.484 177.393 176.870 0.064 0.000 1.085 21 L CA -0.320 54.601 54.840 0.136 0.000 0.813 21 L CB 1.168 43.273 42.059 0.076 0.000 1.157 21 L HN 0.518 nan 8.230 nan 0.000 0.436 22 E N 2.032 122.189 120.200 -0.072 0.000 2.194 22 E HA 0.116 4.466 4.350 0.000 0.000 0.284 22 E C -0.703 175.759 176.600 -0.228 0.000 1.035 22 E CA -0.233 55.865 56.400 -0.504 0.000 0.836 22 E CB 1.207 30.537 29.700 -0.617 0.000 1.070 22 E HN 0.500 nan 8.360 nan 0.000 0.401 23 S N 4.607 120.177 115.700 -0.218 0.000 2.438 23 S HA 0.094 4.564 4.470 0.000 0.000 0.293 23 S C 0.322 174.915 174.600 -0.011 0.000 1.141 23 S CA -0.700 57.459 58.200 -0.068 0.000 1.080 23 S CB 0.402 63.561 63.200 -0.069 0.000 0.978 23 S HN 0.755 nan 8.310 nan 0.000 0.479 24 W N 6.021 127.257 121.300 -0.107 0.000 2.353 24 W HA -0.044 4.617 4.660 0.000 0.000 0.319 24 W C 2.058 178.538 176.519 -0.064 0.000 1.207 24 W CA 2.010 59.305 57.345 -0.084 0.000 1.291 24 W CB -1.007 28.421 29.460 -0.054 0.000 1.159 24 W HN 0.816 nan 8.180 nan 0.000 0.478 25 A N 0.619 123.317 122.820 -0.204 0.000 1.873 25 A HA -0.216 4.104 4.320 0.000 0.000 0.218 25 A C 2.070 179.482 177.584 -0.287 0.000 1.193 25 A CA 2.127 53.921 52.037 -0.405 0.000 0.629 25 A CB -1.258 17.651 19.000 -0.151 0.000 0.826 25 A HN 0.350 nan 8.150 nan 0.000 0.447 26 L N 0.045 121.152 121.223 -0.192 0.000 2.042 26 L HA -0.142 4.198 4.340 0.000 0.000 0.210 26 L C 2.798 179.530 176.870 -0.230 0.000 1.076 26 L CA 2.259 56.949 54.840 -0.250 0.000 0.749 26 L CB -1.658 40.262 42.059 -0.231 0.000 0.893 26 L HN 0.390 nan 8.230 nan 0.000 0.432 27 S N -0.805 114.776 115.700 -0.197 0.000 2.359 27 S HA -0.203 4.267 4.470 0.000 0.000 0.224 27 S C 1.856 176.351 174.600 -0.174 0.000 1.035 27 S CA 0.950 59.053 58.200 -0.162 0.000 1.018 27 S CB -0.100 63.031 63.200 -0.115 0.000 0.876 27 S HN 0.449 nan 8.310 nan 0.000 0.448 28 Q N 0.671 120.311 119.800 -0.266 0.000 2.045 28 Q HA -0.112 4.228 4.340 0.000 0.000 0.206 28 Q C 2.484 178.368 176.000 -0.194 0.000 0.991 28 Q CA 1.352 56.991 55.803 -0.273 0.000 0.851 28 Q CB -1.025 27.416 28.738 -0.495 0.000 0.911 28 Q HN 0.447 nan 8.270 nan 0.000 0.418 29 V N 1.132 120.925 119.914 -0.202 0.000 2.295 29 V HA -0.242 3.878 4.120 0.000 0.000 0.246 29 V C 2.371 178.390 176.094 -0.125 0.000 1.049 29 V CA 1.869 64.084 62.300 -0.141 0.000 1.024 29 V CB -1.095 30.652 31.823 -0.127 0.000 0.648 29 V HN 0.369 nan 8.190 nan 0.000 0.447 30 A N -0.622 122.109 122.820 -0.148 0.000 2.067 30 A HA 0.228 4.548 4.320 0.000 0.000 0.219 30 A C 2.076 179.607 177.584 -0.088 0.000 1.158 30 A CA 1.416 53.380 52.037 -0.120 0.000 0.661 30 A CB -0.706 18.217 19.000 -0.130 0.000 0.801 30 A HN 1.385 nan 8.150 nan 0.000 0.452 31 G N -1.399 107.350 108.800 -0.086 0.000 2.137 31 G HA2 -0.208 3.752 3.960 0.000 0.000 0.237 31 G HA3 -0.208 3.752 3.960 0.000 0.000 0.237 31 G C 0.056 174.928 174.900 -0.046 0.000 1.002 31 G CA 0.678 45.742 45.100 -0.061 0.000 0.702 31 G HN 1.640 nan 8.290 nan 0.000 0.515 32 M N -2.989 116.580 119.600 -0.052 0.000 2.694 32 M HA 0.586 5.066 4.480 0.000 0.000 0.276 32 M C -3.180 173.096 176.300 -0.039 0.000 1.167 32 M CA -2.073 53.209 55.300 -0.030 0.000 0.849 32 M CB 1.596 34.184 32.600 -0.021 0.000 1.705 32 M HN -0.099 nan 8.290 nan 0.000 0.504 33 P HA 0.172 nan 4.420 nan 0.000 0.263 33 P C -0.942 176.314 177.300 -0.074 0.000 1.195 33 P CA -0.011 63.051 63.100 -0.064 0.000 0.762 33 P CB 0.689 32.414 31.700 0.041 0.000 0.799 34 V N 5.565 125.346 119.914 -0.221 0.000 2.417 34 V HA 0.367 4.487 4.120 0.000 0.000 0.291 34 V C -0.040 175.876 176.094 -0.297 0.000 1.024 34 V CA -0.376 61.835 62.300 -0.148 0.000 0.861 34 V CB 0.769 32.507 31.823 -0.142 0.000 0.985 34 V HN 0.322 nan 8.190 nan 0.000 0.436 35 F N 4.716 124.658 119.950 -0.013 0.000 2.458 35 F HA 0.609 5.136 4.527 0.000 0.000 0.336 35 F C 0.057 175.858 175.800 0.001 0.000 1.114 35 F CA -0.715 57.288 58.000 0.005 0.000 0.987 35 F CB 1.571 40.580 39.000 0.015 0.000 1.130 35 F HN 0.186 nan 8.300 nan 0.000 0.458 36 L N 3.720 125.030 121.223 0.145 0.000 2.265 36 L HA 0.413 4.753 4.340 0.000 0.000 0.289 36 L C -0.198 176.739 176.870 0.110 0.000 1.033 36 L CA -1.017 53.879 54.840 0.093 0.000 0.814 36 L CB 1.244 43.335 42.059 0.053 0.000 1.203 36 L HN 0.395 nan 8.230 nan 0.000 0.423 37 K N 2.990 123.443 120.400 0.089 0.000 2.250 37 K HA 0.196 4.516 4.320 0.000 0.000 0.285 37 K C -0.615 176.025 176.600 0.067 0.000 1.097 37 K CA -0.338 55.996 56.287 0.079 0.000 0.913 37 K CB 0.085 32.619 32.500 0.056 0.000 1.179 37 K HN 0.574 nan 8.250 nan 0.000 0.462 38 C N 5.665 125.009 119.300 0.075 0.000 2.773 38 C HA 0.118 4.579 4.460 0.000 0.000 0.442 38 C C 1.034 176.071 174.990 0.078 0.000 1.028 38 C CA -0.639 58.422 59.018 0.071 0.000 1.164 38 C CB -1.286 26.494 27.740 0.067 0.000 1.593 38 C HN 0.731 nan 8.230 nan 0.000 0.557 39 E N 2.149 122.402 120.200 0.089 0.000 2.482 39 E HA -0.089 4.262 4.350 0.000 0.000 0.196 39 E C 1.835 178.498 176.600 0.104 0.000 1.047 39 E CA 0.396 56.870 56.400 0.122 0.000 0.869 39 E CB -0.131 29.685 29.700 0.192 0.000 0.836 39 E HN 0.844 nan 8.360 nan 0.000 0.520 40 N N 0.650 119.399 118.700 0.080 0.000 2.459 40 N HA -0.096 4.644 4.740 0.000 0.000 0.181 40 N C 1.355 176.887 175.510 0.038 0.000 1.046 40 N CA 0.941 54.025 53.050 0.058 0.000 0.904 40 N CB -0.182 38.337 38.487 0.053 0.000 0.964 40 N HN 0.095 nan 8.380 nan 0.000 0.444 41 V N -2.594 117.346 119.914 0.043 0.000 3.039 41 V HA 0.300 4.420 4.120 0.000 0.000 0.369 41 V C 0.216 176.325 176.094 0.024 0.000 1.344 41 V CA -0.651 61.667 62.300 0.029 0.000 1.270 41 V CB -0.281 31.564 31.823 0.036 0.000 1.284 41 V HN -0.062 nan 8.190 nan 0.000 0.518 42 Q N 2.034 121.846 119.800 0.020 0.000 2.259 42 Q HA 0.372 4.712 4.340 0.000 0.000 0.246 42 Q C -1.350 174.604 176.000 -0.077 0.000 0.920 42 Q CA -1.868 53.941 55.803 0.011 0.000 0.895 42 Q CB 2.016 30.777 28.738 0.039 0.000 1.220 42 Q HN 0.226 nan 8.270 nan 0.000 0.439 43 P HA -0.237 nan 4.420 nan 0.000 0.218 43 P C 0.942 177.941 177.300 -0.501 0.000 1.154 43 P CA 1.948 64.845 63.100 -0.340 0.000 0.872 43 P CB 0.122 31.543 31.700 -0.466 0.000 0.790 44 S N -2.588 112.835 115.700 -0.462 0.000 2.603 44 S HA 0.318 4.788 4.470 0.000 0.000 0.220 44 S C 1.601 176.102 174.600 -0.164 0.000 0.967 44 S CA 0.607 58.602 58.200 -0.342 0.000 0.920 44 S CB -0.679 62.380 63.200 -0.234 0.000 0.773 44 S HN 0.385 nan 8.310 nan 0.000 0.529 45 G N 0.410 109.136 108.800 -0.124 0.000 2.201 45 G HA2 -0.148 3.812 3.960 0.000 0.000 0.212 45 G HA3 -0.148 3.812 3.960 0.000 0.000 0.212 45 G C 0.125 175.001 174.900 -0.040 0.000 0.994 45 G CA 0.202 45.264 45.100 -0.065 0.000 0.644 45 G HN 1.732 nan 8.290 nan 0.000 0.508 46 S N -1.167 114.496 115.700 -0.062 0.000 2.636 46 S HA 0.610 5.080 4.470 0.000 0.000 0.268 46 S C 0.746 175.303 174.600 -0.070 0.000 1.159 46 S CA 0.100 58.276 58.200 -0.041 0.000 0.815 46 S CB 0.192 63.322 63.200 -0.116 0.000 1.130 46 S HN 1.417 nan 8.310 nan 0.000 0.471 47 F N 1.047 120.995 119.950 -0.005 0.000 2.307 47 F HA 0.199 4.726 4.527 0.000 0.000 0.301 47 F C 1.930 177.760 175.800 0.049 0.000 1.076 47 F CA 0.858 58.851 58.000 -0.011 0.000 1.383 47 F CB -0.615 38.329 39.000 -0.093 0.000 1.055 47 F HN 0.450 nan 8.300 nan 0.000 0.526 48 K N 1.116 120.924 120.400 -0.987 0.000 2.144 48 K HA -0.254 4.066 4.320 0.000 0.000 0.209 48 K C 2.028 178.623 176.600 -0.008 0.000 1.047 48 K CA 1.801 57.778 56.287 -0.518 0.000 0.927 48 K CB -0.987 31.246 32.500 -0.445 0.000 0.716 48 K HN 0.428 nan 8.250 nan 0.000 0.454 49 I N 1.769 122.346 120.570 0.011 0.000 2.530 49 I HA -0.257 3.913 4.170 0.000 0.000 0.257 49 I C 2.130 178.396 176.117 0.248 0.000 1.179 49 I CA 1.184 62.575 61.300 0.151 0.000 1.440 49 I CB -0.144 37.933 38.000 0.127 0.000 1.087 49 I HN 0.092 nan 8.210 nan 0.000 0.440 50 R N -0.125 120.513 120.500 0.230 0.000 2.082 50 R HA -0.098 4.242 4.340 0.000 0.000 0.228 50 R C 2.327 178.725 176.300 0.164 0.000 1.140 50 R CA 1.635 57.820 56.100 0.142 0.000 0.920 50 R CB -1.328 29.048 30.300 0.127 0.000 0.828 50 R HN 0.485 nan 8.270 nan 0.000 0.430 51 G N 0.969 109.832 108.800 0.105 0.000 2.414 51 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 51 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 51 G C 1.508 176.408 174.900 0.001 0.000 1.188 51 G CA 0.611 45.552 45.100 -0.266 0.000 0.783 51 G HN 0.157 nan 8.290 nan 0.000 0.537 52 I N 1.359 121.957 120.570 0.047 0.000 2.286 52 I HA -0.106 4.064 4.170 0.000 0.000 0.248 52 I C 3.038 179.285 176.117 0.217 0.000 1.115 52 I CA 0.932 62.290 61.300 0.096 0.000 1.392 52 I CB -0.386 37.650 38.000 0.060 0.000 1.065 52 I HN 0.271 nan 8.210 nan 0.000 0.418 53 G N -0.364 108.596 108.800 0.266 0.000 2.418 53 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 53 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 53 G C 1.626 176.669 174.900 0.239 0.000 1.158 53 G CA 0.769 46.096 45.100 0.378 0.000 0.771 53 G HN 0.448 nan 8.290 nan 0.000 0.545 54 H N -0.704 118.422 119.070 0.094 0.000 2.357 54 H HA -0.084 4.472 4.556 0.000 0.000 0.301 54 H C 2.241 177.567 175.328 -0.004 0.000 1.082 54 H CA 1.319 57.371 56.048 0.007 0.000 1.342 54 H CB -0.136 29.633 29.762 0.011 0.000 1.389 54 H HN 0.326 nan 8.280 nan 0.000 0.511 55 F N 1.266 121.124 119.950 -0.154 0.000 2.069 55 F HA -0.276 4.251 4.527 0.000 0.000 0.298 55 F C 2.717 178.385 175.800 -0.220 0.000 1.113 55 F CA 1.872 59.714 58.000 -0.263 0.000 1.214 55 F CB -0.862 37.991 39.000 -0.246 0.000 0.978 55 F HN 0.217 nan 8.300 nan 0.000 0.474 56 C N 0.439 119.781 119.300 0.070 0.000 2.429 56 C HA -0.188 4.272 4.460 0.000 0.000 0.277 56 C C 2.705 177.636 174.990 -0.098 0.000 1.262 56 C CA 1.229 60.260 59.018 0.021 0.000 1.733 56 C CB -1.339 26.505 27.740 0.174 0.000 2.010 56 C HN 0.563 nan 8.230 nan 0.000 0.483 57 Q N 0.306 120.046 119.800 -0.101 0.000 2.124 57 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 57 Q C 2.205 178.058 176.000 -0.246 0.000 0.977 57 Q CA 1.174 56.882 55.803 -0.158 0.000 0.850 57 Q CB -0.164 28.431 28.738 -0.237 0.000 0.901 57 Q HN 0.642 nan 8.270 nan 0.000 0.429 58 E N 0.237 120.197 120.200 -0.400 0.000 2.072 58 E HA -0.117 4.233 4.350 0.000 0.000 0.191 58 E C 1.961 178.353 176.600 -0.348 0.000 0.985 58 E CA 0.896 57.053 56.400 -0.405 0.000 0.801 58 E CB -0.082 29.292 29.700 -0.544 0.000 0.750 58 E HN 0.347 nan 8.360 nan 0.000 0.452 59 M N 0.314 119.652 119.600 -0.438 0.000 2.213 59 M HA -0.082 4.398 4.480 0.000 0.000 0.263 59 M C 2.254 178.438 176.300 -0.193 0.000 1.062 59 M CA 1.122 56.218 55.300 -0.339 0.000 1.105 59 M CB -1.267 31.111 32.600 -0.370 0.000 1.385 59 M HN 0.029 nan 8.290 nan 0.000 0.417 60 A N 0.682 123.403 122.820 -0.164 0.000 1.858 60 A HA -0.189 4.131 4.320 0.000 0.000 0.216 60 A C 2.305 179.830 177.584 -0.098 0.000 1.190 60 A CA 1.786 53.760 52.037 -0.104 0.000 0.617 60 A CB -0.577 18.382 19.000 -0.069 0.000 0.827 60 A HN 0.463 nan 8.150 nan 0.000 0.443 61 K N -0.429 119.902 120.400 -0.114 0.000 2.074 61 K HA -0.178 4.142 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 1.738 57.968 56.287 -0.095 0.000 0.926 61 K CB -0.171 32.266 32.500 -0.106 0.000 0.713 61 K HN 0.417 nan 8.250 nan 0.000 0.444 62 K N -0.017 120.317 120.400 -0.109 0.000 2.574 62 K HA -0.081 4.239 4.320 0.000 0.000 0.193 62 K C 0.288 176.849 176.600 -0.064 0.000 1.035 62 K CA 0.686 56.919 56.287 -0.089 0.000 0.982 62 K CB 0.058 32.489 32.500 -0.116 0.000 0.795 62 K HN 0.394 nan 8.250 nan 0.000 0.491 63 G N 0.805 109.567 108.800 -0.063 0.000 2.203 63 G HA2 -0.245 3.715 3.960 0.000 0.000 0.231 63 G HA3 -0.245 3.715 3.960 0.000 0.000 0.231 63 G C -0.151 174.726 174.900 -0.039 0.000 1.058 63 G CA -0.056 45.017 45.100 -0.043 0.000 0.781 63 G HN 0.359 nan 8.290 nan 0.000 0.496 64 C N -0.111 119.153 119.300 -0.060 0.000 2.585 64 C HA 0.728 5.188 4.460 0.000 0.000 0.406 64 C C 1.707 176.656 174.990 -0.069 0.000 1.312 64 C CA -0.233 58.751 59.018 -0.057 0.000 1.924 64 C CB 0.364 28.054 27.740 -0.084 0.000 2.578 64 C HN 0.562 nan 8.230 nan 0.000 0.580 65 R N 1.718 122.181 120.500 -0.061 0.000 2.365 65 R HA 0.316 4.656 4.340 0.000 0.000 0.223 65 R C 0.007 176.194 176.300 -0.188 0.000 0.899 65 R CA 0.324 56.373 56.100 -0.084 0.000 1.059 65 R CB -0.197 30.098 30.300 -0.008 0.000 1.086 65 R HN 0.805 nan 8.270 nan 0.000 0.522 66 H N -0.349 118.473 119.070 -0.413 0.000 3.099 66 H HA 0.321 4.877 4.556 0.000 0.000 0.342 66 H C -1.514 173.455 175.328 -0.599 0.000 1.054 66 H CA -0.591 55.017 56.048 -0.733 0.000 1.328 66 H CB 0.921 29.717 29.762 -1.610 0.000 1.876 66 H HN -0.079 nan 8.280 nan 0.000 0.495 67 L N 4.706 125.741 121.223 -0.312 0.000 2.307 67 L HA 0.527 4.867 4.340 0.000 0.000 0.284 67 L C 0.080 176.942 176.870 -0.013 0.000 1.023 67 L CA -0.953 53.827 54.840 -0.101 0.000 0.810 67 L CB 1.946 43.959 42.059 -0.077 0.000 1.231 67 L HN 0.224 nan 8.230 nan 0.000 0.423 68 V N 3.033 123.002 119.914 0.091 0.000 2.864 68 V HA 0.694 4.814 4.120 0.000 0.000 0.314 68 V C -1.256 174.901 176.094 0.104 0.000 1.073 68 V CA -0.384 62.007 62.300 0.152 0.000 0.956 68 V CB 2.143 34.154 31.823 0.313 0.000 1.023 68 V HN 0.931 nan 8.190 nan 0.000 0.435 69 C N 3.651 123.006 119.300 0.092 0.000 3.082 69 C HA 0.651 5.111 4.460 0.000 0.000 0.324 69 C C 0.818 175.863 174.990 0.092 0.000 1.210 69 C CA 0.218 59.278 59.018 0.070 0.000 1.366 69 C CB 1.499 29.269 27.740 0.050 0.000 1.756 69 C HN 1.137 nan 8.230 nan 0.000 0.485 70 S N 1.823 117.597 115.700 0.122 0.000 2.568 70 S HA 0.236 4.706 4.470 0.000 0.000 0.232 70 S C 0.235 175.065 174.600 0.383 0.000 0.975 70 S CA 0.014 58.324 58.200 0.185 0.000 0.949 70 S CB 0.101 63.343 63.200 0.069 0.000 0.829 70 S HN 0.980 nan 8.310 nan 0.000 0.479 71 S N 0.697 116.544 115.700 0.246 0.000 2.422 71 S HA 0.605 5.075 4.470 0.000 0.000 0.308 71 S C 0.996 175.676 174.600 0.134 0.000 1.097 71 S CA -0.282 58.038 58.200 0.199 0.000 1.099 71 S CB 0.811 64.081 63.200 0.117 0.000 0.976 71 S HN 0.476 nan 8.310 nan 0.000 0.471 72 G N 3.503 112.379 108.800 0.127 0.000 3.042 72 G HA2 0.356 4.316 3.960 0.000 0.000 0.212 72 G HA3 0.356 4.316 3.960 0.000 0.000 0.212 72 G C 0.674 175.604 174.900 0.049 0.000 1.166 72 G CA 0.158 45.310 45.100 0.087 0.000 0.767 72 G HN 0.831 nan 8.290 nan 0.000 0.546 73 G N 0.513 109.333 108.800 0.035 0.000 2.666 73 G HA2 0.115 4.075 3.960 0.000 0.000 0.207 73 G HA3 0.115 4.075 3.960 0.000 0.000 0.207 73 G C 1.049 175.950 174.900 0.002 0.000 1.481 73 G CA -0.172 44.935 45.100 0.011 0.000 1.071 73 G HN 0.101 nan 8.290 nan 0.000 0.572 74 N N 0.421 119.110 118.700 -0.018 0.000 2.166 74 N HA -0.136 4.605 4.740 0.000 0.000 0.186 74 N C 2.389 177.867 175.510 -0.053 0.000 1.019 74 N CA 1.245 54.268 53.050 -0.046 0.000 0.856 74 N CB -0.397 38.042 38.487 -0.079 0.000 0.993 74 N HN 0.418 nan 8.380 nan 0.000 0.426 75 A N 1.050 123.850 122.820 -0.033 0.000 1.877 75 A HA -0.030 4.290 4.320 0.000 0.000 0.216 75 A C 2.431 180.018 177.584 0.005 0.000 1.186 75 A CA 1.963 53.989 52.037 -0.017 0.000 0.620 75 A CB -1.226 17.787 19.000 0.021 0.000 0.822 75 A HN 0.353 nan 8.150 nan 0.000 0.443 76 G N 0.046 108.860 108.800 0.023 0.000 2.421 76 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 76 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 76 G C 1.536 176.456 174.900 0.033 0.000 1.171 76 G CA 1.126 46.248 45.100 0.037 0.000 0.775 76 G HN 0.476 nan 8.290 nan 0.000 0.543 77 I N 1.435 122.019 120.570 0.023 0.000 2.208 77 I HA -0.228 3.942 4.170 0.000 0.000 0.245 77 I C 3.315 179.463 176.117 0.051 0.000 1.097 77 I CA 1.045 62.361 61.300 0.028 0.000 1.363 77 I CB -0.300 37.702 38.000 0.004 0.000 1.051 77 I HN 0.264 nan 8.210 nan 0.000 0.413 78 A N 0.875 123.713 122.820 0.029 0.000 1.877 78 A HA -0.184 4.136 4.320 0.000 0.000 0.216 78 A C 2.593 180.250 177.584 0.122 0.000 1.186 78 A CA 1.967 54.044 52.037 0.066 0.000 0.620 78 A CB -0.955 18.056 19.000 0.018 0.000 0.822 78 A HN 0.431 nan 8.150 nan 0.000 0.443 79 A N -0.001 122.863 122.820 0.072 0.000 1.873 79 A HA 0.021 4.341 4.320 0.000 0.000 0.218 79 A C 2.576 180.188 177.584 0.046 0.000 1.193 79 A CA 2.826 54.901 52.037 0.063 0.000 0.629 79 A CB -1.316 17.704 19.000 0.034 0.000 0.826 79 A HN 1.229 nan 8.150 nan 0.000 0.447 80 A N -1.595 121.247 122.820 0.038 0.000 1.892 80 A HA -0.181 4.139 4.320 0.000 0.000 0.218 80 A C 2.180 179.757 177.584 -0.012 0.000 1.188 80 A CA 1.953 53.992 52.037 0.005 0.000 0.631 80 A CB -0.999 18.013 19.000 0.019 0.000 0.822 80 A HN 0.826 nan 8.150 nan 0.000 0.447 81 Y N 0.567 120.819 120.300 -0.080 0.000 2.097 81 Y HA -0.169 4.381 4.550 0.000 0.000 0.282 81 Y C 2.723 178.488 175.900 -0.225 0.000 1.152 81 Y CA 1.760 59.785 58.100 -0.125 0.000 1.136 81 Y CB -0.687 37.722 38.460 -0.084 0.000 0.975 81 Y HN 0.321 nan 8.280 nan 0.000 0.498 82 A N 0.636 123.417 122.820 -0.065 0.000 1.883 82 A HA -0.203 4.117 4.320 0.000 0.000 0.217 82 A C 2.450 179.856 177.584 -0.295 0.000 1.186 82 A CA 2.358 54.274 52.037 -0.202 0.000 0.624 82 A CB -1.673 17.464 19.000 0.227 0.000 0.822 82 A HN 0.680 nan 8.150 nan 0.000 0.444 83 A N -0.551 122.175 122.820 -0.157 0.000 1.883 83 A HA -0.218 4.102 4.320 0.000 0.000 0.217 83 A C 2.278 179.711 177.584 -0.251 0.000 1.186 83 A CA 1.923 53.860 52.037 -0.166 0.000 0.624 83 A CB -0.558 18.356 19.000 -0.143 0.000 0.822 83 A HN 0.559 nan 8.150 nan 0.000 0.444 84 R N -0.492 119.827 120.500 -0.302 0.000 2.083 84 R HA -0.143 4.197 4.340 0.000 0.000 0.237 84 R C 1.789 177.853 176.300 -0.393 0.000 1.137 84 R CA 1.622 57.533 56.100 -0.314 0.000 0.951 84 R CB -0.165 29.951 30.300 -0.307 0.000 0.851 84 R HN 0.261 nan 8.270 nan 0.000 0.434 85 K N 0.492 120.503 120.400 -0.648 0.000 2.360 85 K HA -0.112 4.208 4.320 0.000 0.000 0.201 85 K C 1.734 178.093 176.600 -0.402 0.000 1.046 85 K CA 0.891 56.749 56.287 -0.715 0.000 0.945 85 K CB 0.007 31.634 32.500 -1.454 0.000 0.750 85 K HN 0.348 nan 8.250 nan 0.000 0.464 86 L N -0.594 120.458 121.223 -0.285 0.000 2.585 86 L HA 0.125 4.465 4.340 0.000 0.000 0.226 86 L C 0.902 177.712 176.870 -0.100 0.000 1.113 86 L CA 0.244 55.041 54.840 -0.071 0.000 0.876 86 L CB 0.031 42.090 42.059 -0.001 0.000 1.072 86 L HN 0.280 nan 8.230 nan 0.000 0.468 87 G N 1.467 110.177 108.800 -0.150 0.000 2.198 87 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 87 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 87 G C 0.070 174.883 174.900 -0.144 0.000 1.025 87 G CA 0.141 45.162 45.100 -0.132 0.000 0.769 87 G HN 0.321 nan 8.290 nan 0.000 0.507 88 I N 0.406 120.870 120.570 -0.176 0.000 2.441 88 I HA 0.330 4.500 4.170 0.000 0.000 0.295 88 I C -2.062 173.863 176.117 -0.319 0.000 0.994 88 I CA -2.717 58.448 61.300 -0.226 0.000 1.144 88 I CB 2.044 39.922 38.000 -0.203 0.000 1.314 88 I HN -0.178 nan 8.210 nan 0.000 0.445 89 P HA 0.074 nan 4.420 nan 0.000 0.265 89 P C -1.031 175.845 177.300 -0.706 0.000 1.193 89 P CA -0.006 62.720 63.100 -0.622 0.000 0.765 89 P CB 0.599 31.748 31.700 -0.920 0.000 0.823 90 A N 2.731 125.315 122.820 -0.394 0.000 2.331 90 A HA 0.659 4.979 4.320 0.000 0.000 0.320 90 A C -0.423 177.113 177.584 -0.081 0.000 1.138 90 A CA -0.282 51.621 52.037 -0.224 0.000 0.790 90 A CB 0.799 19.720 19.000 -0.132 0.000 1.206 90 A HN 0.407 nan 8.150 nan 0.000 0.470 91 T N 3.710 118.281 114.554 0.029 0.000 2.840 91 T HA 0.481 4.831 4.350 0.000 0.000 0.287 91 T C -0.520 174.244 174.700 0.107 0.000 0.991 91 T CA -0.226 61.951 62.100 0.129 0.000 0.964 91 T CB 0.540 69.575 68.868 0.280 0.000 0.954 91 T HN 0.440 nan 8.240 nan 0.000 0.438 92 I N 3.868 124.490 120.570 0.086 0.000 2.354 92 I HA 0.450 4.620 4.170 0.000 0.000 0.292 92 I C 0.015 176.181 176.117 0.082 0.000 0.989 92 I CA -1.057 60.291 61.300 0.081 0.000 1.188 92 I CB 1.381 39.421 38.000 0.067 0.000 1.342 92 I HN 0.336 nan 8.210 nan 0.000 0.457 93 V N 7.958 127.919 119.914 0.078 0.000 2.350 93 V HA 0.569 4.689 4.120 0.000 0.000 0.285 93 V C -1.038 175.082 176.094 0.044 0.000 1.014 93 V CA -0.321 62.009 62.300 0.051 0.000 0.831 93 V CB 1.444 33.284 31.823 0.028 0.000 1.000 93 V HN 0.460 nan 8.190 nan 0.000 0.433 94 L N 7.762 129.019 121.223 0.058 0.000 2.279 94 L HA 0.782 5.122 4.340 0.000 0.000 0.262 94 L C -2.365 174.540 176.870 0.058 0.000 1.019 94 L CA -2.303 52.593 54.840 0.094 0.000 0.823 94 L CB 1.861 43.997 42.059 0.128 0.000 1.358 94 L HN 0.413 nan 8.230 nan 0.000 0.432 95 P HA 0.163 nan 4.420 nan 0.000 0.274 95 P C 0.041 177.375 177.300 0.057 0.000 1.246 95 P CA -0.260 62.876 63.100 0.060 0.000 0.795 95 P CB 1.016 32.778 31.700 0.104 0.000 1.006 96 E N 0.268 120.491 120.200 0.039 0.000 2.265 96 E HA -0.134 4.216 4.350 0.000 0.000 0.196 96 E C 1.783 178.408 176.600 0.041 0.000 0.996 96 E CA 1.518 57.939 56.400 0.034 0.000 0.832 96 E CB -0.295 29.419 29.700 0.024 0.000 0.756 96 E HN 0.505 nan 8.360 nan 0.000 0.491 97 S N 0.247 115.978 115.700 0.051 0.000 2.481 97 S HA -0.055 4.415 4.470 0.000 0.000 0.231 97 S C 1.097 175.729 174.600 0.053 0.000 0.996 97 S CA 0.144 58.374 58.200 0.051 0.000 0.942 97 S CB -0.342 62.894 63.200 0.059 0.000 0.768 97 S HN -0.028 nan 8.310 nan 0.000 0.520 98 T N 3.589 118.180 114.554 0.062 0.000 2.891 98 T HA 0.111 4.461 4.350 0.000 0.000 0.296 98 T C 0.269 174.996 174.700 0.046 0.000 1.025 98 T CA 0.283 62.420 62.100 0.062 0.000 1.149 98 T CB 0.494 69.404 68.868 0.071 0.000 1.007 98 T HN 0.445 nan 8.240 nan 0.000 0.528 99 S N 3.018 118.742 115.700 0.041 0.000 2.562 99 S HA 0.104 4.574 4.470 0.000 0.000 0.281 99 S C 1.437 176.055 174.600 0.030 0.000 1.333 99 S CA -0.973 57.246 58.200 0.032 0.000 1.052 99 S CB 0.203 63.419 63.200 0.027 0.000 0.884 99 S HN 0.650 nan 8.310 nan 0.000 0.506 100 L N 4.527 125.766 121.223 0.026 0.000 2.083 100 L HA -0.148 4.192 4.340 0.000 0.000 0.209 100 L C 2.633 179.516 176.870 0.022 0.000 1.083 100 L CA 2.442 57.296 54.840 0.023 0.000 0.752 100 L CB -1.413 40.658 42.059 0.020 0.000 0.899 100 L HN 0.999 nan 8.230 nan 0.000 0.433 101 Q N -1.435 118.377 119.800 0.021 0.000 2.181 101 Q HA -0.159 4.181 4.340 0.000 0.000 0.205 101 Q C 1.918 177.930 176.000 0.020 0.000 0.980 101 Q CA 1.894 57.708 55.803 0.018 0.000 0.862 101 Q CB -0.732 28.016 28.738 0.016 0.000 0.905 101 Q HN 0.352 nan 8.270 nan 0.000 0.429 102 V N 1.159 121.088 119.914 0.024 0.000 2.307 102 V HA -0.212 3.908 4.120 0.000 0.000 0.245 102 V C 2.463 178.576 176.094 0.031 0.000 1.045 102 V CA 1.442 63.759 62.300 0.028 0.000 1.024 102 V CB -0.409 31.435 31.823 0.036 0.000 0.651 102 V HN 0.246 nan 8.190 nan 0.000 0.449 103 V N -0.154 119.779 119.914 0.032 0.000 2.287 103 V HA -0.371 3.749 4.120 0.000 0.000 0.248 103 V C 2.504 178.614 176.094 0.026 0.000 1.053 103 V CA 2.318 64.637 62.300 0.032 0.000 1.027 103 V CB -0.840 31.002 31.823 0.031 0.000 0.646 103 V HN 0.586 nan 8.190 nan 0.000 0.447 104 Q N -0.562 119.251 119.800 0.022 0.000 2.096 104 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 104 Q C 2.472 178.482 176.000 0.017 0.000 0.982 104 Q CA 1.868 57.681 55.803 0.018 0.000 0.850 104 Q CB -0.300 28.447 28.738 0.016 0.000 0.901 104 Q HN 0.421 nan 8.270 nan 0.000 0.422 105 R N 1.123 121.634 120.500 0.018 0.000 2.091 105 R HA -0.115 4.225 4.340 0.000 0.000 0.238 105 R C 1.900 178.212 176.300 0.020 0.000 1.136 105 R CA 1.462 57.573 56.100 0.018 0.000 0.959 105 R CB -0.585 29.725 30.300 0.017 0.000 0.856 105 R HN 0.261 nan 8.270 nan 0.000 0.437 106 L N 0.071 121.308 121.223 0.023 0.000 2.093 106 L HA -0.136 4.204 4.340 0.000 0.000 0.208 106 L C 2.486 179.367 176.870 0.018 0.000 1.085 106 L CA 1.442 56.297 54.840 0.025 0.000 0.755 106 L CB -0.454 41.625 42.059 0.032 0.000 0.904 106 L HN 0.309 nan 8.230 nan 0.000 0.435 107 Q N -0.190 119.620 119.800 0.017 0.000 2.224 107 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 107 Q C 2.293 178.296 176.000 0.006 0.000 0.970 107 Q CA 1.189 56.999 55.803 0.011 0.000 0.865 107 Q CB -0.323 28.423 28.738 0.012 0.000 0.922 107 Q HN 0.605 nan 8.270 nan 0.000 0.445 108 G N 0.911 109.718 108.800 0.011 0.000 2.470 108 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 108 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 108 G C 1.200 176.107 174.900 0.011 0.000 1.121 108 G CA 0.438 45.544 45.100 0.010 0.000 0.766 108 G HN 0.166 nan 8.290 nan 0.000 0.553 109 E N 0.064 120.272 120.200 0.013 0.000 2.479 109 E HA 0.171 4.521 4.350 0.000 0.000 0.193 109 E C 1.727 178.315 176.600 -0.021 0.000 1.049 109 E CA 0.457 56.865 56.400 0.014 0.000 0.870 109 E CB 0.048 29.770 29.700 0.036 0.000 0.944 109 E HN 0.404 nan 8.360 nan 0.000 0.492 110 G N 1.027 109.814 108.800 -0.023 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 0.376 175.248 174.900 -0.046 0.000 0.989 110 G CA 0.273 45.348 45.100 -0.041 0.000 0.682 110 G HN 0.479 nan 8.290 nan 0.000 0.522 111 A N -0.074 122.730 122.820 -0.026 0.000 2.312 111 A HA 0.784 5.104 4.320 0.000 0.000 0.328 111 A C 0.351 177.937 177.584 0.004 0.000 1.158 111 A CA 0.165 52.189 52.037 -0.021 0.000 0.821 111 A CB 0.648 19.644 19.000 -0.007 0.000 1.170 111 A HN 1.013 nan 8.150 nan 0.000 0.490 112 E N 0.417 120.629 120.200 0.020 0.000 2.313 112 E HA 0.537 4.887 4.350 0.000 0.000 0.272 112 E C -1.203 175.429 176.600 0.053 0.000 1.038 112 E CA -0.710 55.715 56.400 0.041 0.000 0.863 112 E CB 1.337 31.076 29.700 0.066 0.000 1.060 112 E HN 0.163 nan 8.360 nan 0.000 0.402 113 V N 2.773 122.717 119.914 0.049 0.000 2.349 113 V HA 0.159 4.279 4.120 0.000 0.000 0.284 113 V C -0.581 175.543 176.094 0.050 0.000 1.014 113 V CA -0.707 61.624 62.300 0.052 0.000 0.826 113 V CB 0.982 32.831 31.823 0.044 0.000 1.009 113 V HN 0.680 nan 8.190 nan 0.000 0.431 114 Q N 4.768 124.602 119.800 0.056 0.000 2.303 114 Q HA 0.519 4.859 4.340 0.000 0.000 0.257 114 Q C -1.168 174.853 176.000 0.034 0.000 0.941 114 Q CA -0.694 55.135 55.803 0.044 0.000 0.931 114 Q CB 1.945 30.712 28.738 0.048 0.000 1.215 114 Q HN 0.457 nan 8.270 nan 0.000 0.437 115 L N 3.743 124.982 121.223 0.027 0.000 2.262 115 L HA 0.432 4.772 4.340 0.000 0.000 0.288 115 L C 0.144 177.020 176.870 0.009 0.000 1.035 115 L CA -0.042 54.812 54.840 0.023 0.000 0.820 115 L CB 0.233 42.309 42.059 0.027 0.000 1.204 115 L HN 0.676 nan 8.230 nan 0.000 0.424 116 T N -0.713 113.840 114.554 -0.003 0.000 2.952 116 T HA 0.821 5.171 4.350 0.000 0.000 0.305 116 T C -0.054 174.629 174.700 -0.029 0.000 1.064 116 T CA -0.330 61.760 62.100 -0.018 0.000 1.008 116 T CB 2.380 71.231 68.868 -0.029 0.000 1.078 116 T HN 1.076 nan 8.240 nan 0.000 0.459 117 G N 1.754 110.540 108.800 -0.024 0.000 2.712 117 G HA2 0.046 4.006 3.960 0.000 0.000 0.686 117 G HA3 0.046 4.006 3.960 0.000 0.000 0.686 117 G C -0.075 174.825 174.900 -0.000 0.000 1.181 117 G CA 0.014 45.099 45.100 -0.026 0.000 0.762 117 G HN 0.979 nan 8.290 nan 0.000 0.641 118 K N -0.321 120.084 120.400 0.008 0.000 2.166 118 K HA 0.449 4.769 4.320 0.000 0.000 0.201 118 K C 1.231 177.859 176.600 0.047 0.000 1.052 118 K CA 1.406 57.708 56.287 0.025 0.000 0.969 118 K CB 0.225 32.737 32.500 0.021 0.000 0.761 118 K HN 1.202 nan 8.250 nan 0.000 0.459 119 V N -0.117 119.827 119.914 0.049 0.000 2.881 119 V HA 0.225 4.345 4.120 0.000 0.000 0.316 119 V C 0.168 176.330 176.094 0.114 0.000 1.070 119 V CA -0.993 61.365 62.300 0.096 0.000 0.976 119 V CB 1.394 33.271 31.823 0.091 0.000 1.038 119 V HN 0.534 nan 8.190 nan 0.000 0.446 120 W N 2.870 124.182 121.300 0.020 0.000 2.321 120 W HA -0.177 4.483 4.660 0.000 0.000 0.306 120 W C 1.787 178.319 176.519 0.022 0.000 1.217 120 W CA 2.162 59.521 57.345 0.023 0.000 1.257 120 W CB 0.019 29.495 29.460 0.028 0.000 1.145 120 W HN 0.861 nan 8.180 nan 0.000 0.509 121 D N 0.132 120.531 120.400 -0.003 0.000 2.116 121 D HA -0.253 4.387 4.640 0.000 0.000 0.193 121 D C 1.830 177.926 176.300 -0.340 0.000 0.998 121 D CA 2.258 56.125 54.000 -0.220 0.000 0.836 121 D CB -0.577 40.233 40.800 0.017 0.000 0.951 121 D HN 0.447 nan 8.370 nan 0.000 0.449 122 E N 0.691 120.773 120.200 -0.197 0.000 2.058 122 E HA -0.163 4.187 4.350 0.000 0.000 0.194 122 E C 2.165 178.623 176.600 -0.236 0.000 0.997 122 E CA 1.069 57.368 56.400 -0.168 0.000 0.801 122 E CB -0.088 29.557 29.700 -0.090 0.000 0.746 122 E HN 0.210 nan 8.360 nan 0.000 0.450 123 A N 1.516 124.154 122.820 -0.303 0.000 1.902 123 A HA -0.257 4.063 4.320 0.000 0.000 0.217 123 A C 1.973 179.306 177.584 -0.417 0.000 1.181 123 A CA 1.881 53.736 52.037 -0.303 0.000 0.623 123 A CB -0.660 18.178 19.000 -0.270 0.000 0.818 123 A HN 0.191 nan 8.150 nan 0.000 0.443 124 N N -0.424 117.816 118.700 -0.767 0.000 2.084 124 N HA -0.114 4.626 4.740 0.000 0.000 0.190 124 N C 1.417 176.708 175.510 -0.365 0.000 1.030 124 N CA 1.438 54.050 53.050 -0.730 0.000 0.849 124 N CB -0.344 37.340 38.487 -1.338 0.000 1.012 124 N HN 0.244 nan 8.380 nan 0.000 0.423 125 L N 0.643 121.679 121.223 -0.312 0.000 2.042 125 L HA -0.065 4.275 4.340 0.000 0.000 0.210 125 L C 2.433 179.217 176.870 -0.142 0.000 1.076 125 L CA 1.314 56.047 54.840 -0.179 0.000 0.749 125 L CB -0.917 41.056 42.059 -0.143 0.000 0.893 125 L HN 0.189 nan 8.230 nan 0.000 0.432 126 R N 0.088 120.496 120.500 -0.152 0.000 2.096 126 R HA -0.108 4.233 4.340 0.000 0.000 0.235 126 R C 2.149 178.395 176.300 -0.090 0.000 1.127 126 R CA 1.646 57.677 56.100 -0.114 0.000 0.968 126 R CB -0.753 29.484 30.300 -0.105 0.000 0.861 126 R HN 0.332 nan 8.270 nan 0.000 0.440 127 A N 0.281 123.047 122.820 -0.090 0.000 1.902 127 A HA -0.196 4.124 4.320 0.000 0.000 0.217 127 A C 2.077 179.656 177.584 -0.008 0.000 1.181 127 A CA 1.609 53.632 52.037 -0.023 0.000 0.623 127 A CB -0.489 18.494 19.000 -0.028 0.000 0.818 127 A HN 0.557 nan 8.150 nan 0.000 0.443 128 Q N -0.805 118.967 119.800 -0.046 0.000 2.119 128 Q HA -0.157 4.184 4.340 0.000 0.000 0.201 128 Q C 1.997 177.971 176.000 -0.043 0.000 0.972 128 Q CA 1.200 56.986 55.803 -0.029 0.000 0.847 128 Q CB -0.160 28.552 28.738 -0.044 0.000 0.903 128 Q HN 0.553 nan 8.270 nan 0.000 0.433 129 E N 0.995 121.150 120.200 -0.075 0.000 2.058 129 E HA -0.161 4.189 4.350 0.000 0.000 0.194 129 E C 2.077 178.585 176.600 -0.153 0.000 0.997 129 E CA 1.009 57.347 56.400 -0.104 0.000 0.801 129 E CB -0.202 29.429 29.700 -0.114 0.000 0.746 129 E HN 0.368 nan 8.360 nan 0.000 0.450 130 L N 0.278 121.397 121.223 -0.173 0.000 2.083 130 L HA -0.162 4.178 4.340 0.000 0.000 0.209 130 L C 2.437 179.178 176.870 -0.216 0.000 1.083 130 L CA 1.095 55.728 54.840 -0.344 0.000 0.752 130 L CB -0.478 41.432 42.059 -0.249 0.000 0.899 130 L HN 0.052 nan 8.230 nan 0.000 0.433 131 A N -0.196 122.639 122.820 0.025 0.000 2.121 131 A HA -0.173 4.147 4.320 0.000 0.000 0.218 131 A C 2.252 179.870 177.584 0.057 0.000 1.154 131 A CA 1.230 53.352 52.037 0.142 0.000 0.679 131 A CB -0.303 18.771 19.000 0.124 0.000 0.795 131 A HN 0.341 nan 8.150 nan 0.000 0.458 132 K N -0.122 120.251 120.400 -0.045 0.000 2.211 132 K HA -0.047 4.273 4.320 0.000 0.000 0.203 132 K C 0.613 177.165 176.600 -0.081 0.000 1.050 132 K CA 0.343 56.597 56.287 -0.055 0.000 0.945 132 K CB -0.058 32.393 32.500 -0.082 0.000 0.732 132 K HN 0.453 nan 8.250 nan 0.000 0.451 133 R N 1.442 121.826 120.500 -0.192 0.000 2.817 133 R HA -0.092 4.248 4.340 0.000 0.000 0.264 133 R C 0.769 177.058 176.300 -0.017 0.000 1.009 133 R CA -0.058 55.895 56.100 -0.245 0.000 1.133 133 R CB 0.204 30.062 30.300 -0.736 0.000 1.013 133 R HN 0.112 nan 8.270 nan 0.000 0.453 134 D N 1.374 121.789 120.400 0.025 0.000 2.144 134 D HA -0.159 4.481 4.640 0.000 0.000 0.247 134 D C 1.567 177.976 176.300 0.182 0.000 1.166 134 D CA 2.156 56.213 54.000 0.094 0.000 1.014 134 D CB -0.463 40.383 40.800 0.077 0.000 1.532 134 D HN 0.663 nan 8.370 nan 0.000 0.551 135 G N -1.512 107.429 108.800 0.236 0.000 2.843 135 G HA2 -0.049 3.911 3.960 0.000 0.000 0.205 135 G HA3 -0.049 3.911 3.960 0.000 0.000 0.205 135 G C -0.462 174.576 174.900 0.230 0.000 1.160 135 G CA -0.189 45.028 45.100 0.195 0.000 0.819 135 G HN 0.179 nan 8.290 nan 0.000 0.516 136 W N 0.501 121.815 121.300 0.023 0.000 2.365 136 W HA 0.600 5.260 4.660 0.000 0.000 0.316 136 W C -0.003 176.538 176.519 0.037 0.000 1.164 136 W CA -0.802 56.566 57.345 0.038 0.000 1.204 136 W CB 1.128 30.581 29.460 -0.013 0.000 1.213 136 W HN -0.139 nan 8.180 nan 0.000 0.539 137 E N 1.904 122.237 120.200 0.223 0.000 2.256 137 E HA 0.129 4.479 4.350 0.000 0.000 0.268 137 E C -1.130 175.593 176.600 0.205 0.000 0.877 137 E CA -1.006 55.503 56.400 0.182 0.000 0.757 137 E CB 2.047 31.812 29.700 0.108 0.000 1.183 137 E HN 0.500 nan 8.360 nan 0.000 0.418 138 N N 1.683 120.496 118.700 0.189 0.000 2.444 138 N HA 0.194 4.934 4.740 0.000 0.000 0.271 138 N C -0.709 174.827 175.510 0.044 0.000 1.069 138 N CA -0.354 52.769 53.050 0.121 0.000 0.965 138 N CB 0.882 39.414 38.487 0.076 0.000 1.092 138 N HN 0.054 nan 8.380 nan 0.000 0.476 139 V N 6.218 126.113 119.914 -0.031 0.000 2.389 139 V HA 0.260 4.380 4.120 0.000 0.000 0.264 139 V C -1.764 174.104 176.094 -0.376 0.000 1.049 139 V CA -1.248 60.877 62.300 -0.291 0.000 0.932 139 V CB 0.625 32.383 31.823 -0.107 0.000 1.011 139 V HN 0.690 nan 8.190 nan 0.000 0.475 140 P HA 0.274 nan 4.420 nan 0.000 0.285 140 P C -2.135 174.960 177.300 -0.342 0.000 1.259 140 P CA -1.814 61.025 63.100 -0.434 0.000 0.794 140 P CB 1.470 32.883 31.700 -0.479 0.000 0.940 141 P HA -0.084 nan 4.420 nan 0.000 0.221 141 P C 0.658 178.064 177.300 0.177 0.000 1.150 141 P CA 1.332 64.437 63.100 0.009 0.000 0.800 141 P CB -0.095 31.688 31.700 0.139 0.000 0.787 142 F N -3.017 116.982 119.950 0.081 0.000 2.656 142 F HA 0.407 4.934 4.527 0.000 0.000 0.384 142 F C 0.025 176.018 175.800 0.321 0.000 0.822 142 F CA -0.546 57.588 58.000 0.225 0.000 0.994 142 F CB -0.770 38.373 39.000 0.239 0.000 1.019 142 F HN -0.354 nan 8.300 nan 0.000 0.611 143 D N 2.398 122.590 120.400 -0.347 0.000 2.517 143 D HA 0.202 4.842 4.640 0.000 0.000 0.220 143 D C -1.002 175.247 176.300 -0.085 0.000 1.158 143 D CA 0.841 54.879 54.000 0.062 0.000 0.992 143 D CB -0.464 40.246 40.800 -0.149 0.000 1.058 143 D HN 0.507 nan 8.370 nan 0.000 0.516 144 H N 2.314 121.027 119.070 -0.595 0.000 3.153 144 H HA 0.128 4.684 4.556 0.000 0.000 0.323 144 H C -2.406 171.944 175.328 -1.629 0.000 1.096 144 H CA -0.924 54.603 56.048 -0.868 0.000 1.385 144 H CB 1.798 31.289 29.762 -0.451 0.000 2.027 144 H HN 0.007 nan 8.280 nan 0.000 0.499 145 P HA -0.139 nan 4.420 nan 0.000 0.216 145 P C 1.861 179.037 177.300 -0.207 0.000 1.154 145 P CA 1.318 63.940 63.100 -0.797 0.000 0.865 145 P CB 0.354 31.824 31.700 -0.383 0.000 0.789 146 L N -1.631 119.713 121.223 0.202 0.000 2.083 146 L HA -0.156 4.184 4.340 0.000 0.000 0.209 146 L C 2.293 179.261 176.870 0.164 0.000 1.083 146 L CA 1.062 56.050 54.840 0.246 0.000 0.752 146 L CB -0.738 41.436 42.059 0.192 0.000 0.899 146 L HN -0.027 nan 8.230 nan 0.000 0.433 147 I N -0.786 119.752 120.570 -0.054 0.000 2.179 147 I HA -0.268 3.902 4.170 0.000 0.000 0.242 147 I C 2.429 178.430 176.117 -0.193 0.000 1.088 147 I CA 1.568 62.741 61.300 -0.212 0.000 1.357 147 I CB -1.209 36.634 38.000 -0.262 0.000 1.051 147 I HN 0.412 nan 8.210 nan 0.000 0.409 148 W N 1.251 122.561 121.300 0.017 0.000 2.363 148 W HA -0.152 4.509 4.660 0.000 0.000 0.296 148 W C 2.507 179.050 176.519 0.040 0.000 1.212 148 W CA 0.380 57.766 57.345 0.068 0.000 1.260 148 W CB -1.380 28.140 29.460 0.099 0.000 1.131 148 W HN 0.121 nan 8.180 nan 0.000 0.530 149 K N 0.647 121.174 120.400 0.210 0.000 2.057 149 K HA -0.101 4.219 4.320 0.000 0.000 0.207 149 K C 2.234 178.790 176.600 -0.074 0.000 1.049 149 K CA 1.800 58.128 56.287 0.068 0.000 0.931 149 K CB -1.085 31.449 32.500 0.057 0.000 0.714 149 K HN 0.193 nan 8.250 nan 0.000 0.440 150 G N 0.553 109.315 108.800 -0.063 0.000 2.433 150 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 150 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 150 G C 1.380 176.276 174.900 -0.007 0.000 1.186 150 G CA 0.828 45.869 45.100 -0.098 0.000 0.779 150 G HN 0.371 nan 8.290 nan 0.000 0.543 151 H N 1.126 120.247 119.070 0.086 0.000 2.387 151 H HA -0.031 4.525 4.556 0.000 0.000 0.299 151 H C 2.918 178.248 175.328 0.004 0.000 1.099 151 H CA 0.991 57.093 56.048 0.091 0.000 1.315 151 H CB -0.902 28.984 29.762 0.206 0.000 1.380 151 H HN 0.366 nan 8.280 nan 0.000 0.513 152 A N 0.989 123.891 122.820 0.138 0.000 2.009 152 A HA -0.268 4.052 4.320 0.000 0.000 0.222 152 A C 2.686 180.253 177.584 -0.029 0.000 1.175 152 A CA 2.366 54.426 52.037 0.038 0.000 0.651 152 A CB -0.897 18.114 19.000 0.019 0.000 0.815 152 A HN 0.613 nan 8.150 nan 0.000 0.459 153 S N -0.136 115.528 115.700 -0.061 0.000 2.402 153 S HA -0.223 4.248 4.470 0.000 0.000 0.233 153 S C 1.873 176.435 174.600 -0.062 0.000 1.030 153 S CA 1.480 59.629 58.200 -0.085 0.000 1.003 153 S CB -0.835 62.253 63.200 -0.186 0.000 0.813 153 S HN 0.627 nan 8.310 nan 0.000 0.477 154 L N 1.169 122.360 121.223 -0.054 0.000 2.046 154 L HA -0.062 4.278 4.340 0.000 0.000 0.208 154 L C 2.415 179.266 176.870 -0.031 0.000 1.077 154 L CA 1.474 56.299 54.840 -0.026 0.000 0.747 154 L CB -0.352 41.694 42.059 -0.021 0.000 0.896 154 L HN 0.259 nan 8.230 nan 0.000 0.432 155 V N -0.313 119.567 119.914 -0.057 0.000 2.427 155 V HA -0.240 3.880 4.120 0.000 0.000 0.248 155 V C 2.601 178.570 176.094 -0.209 0.000 1.051 155 V CA 1.418 63.655 62.300 -0.105 0.000 1.048 155 V CB -0.623 31.127 31.823 -0.122 0.000 0.666 155 V HN 0.510 nan 8.190 nan 0.000 0.456 156 Q N 0.245 119.943 119.800 -0.169 0.000 2.061 156 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 156 Q C 2.243 178.167 176.000 -0.127 0.000 0.984 156 Q CA 1.916 57.613 55.803 -0.177 0.000 0.846 156 Q CB -0.359 28.318 28.738 -0.102 0.000 0.902 156 Q HN 0.731 nan 8.270 nan 0.000 0.421 157 E N 0.018 120.185 120.200 -0.054 0.000 2.153 157 E HA -0.162 4.188 4.350 0.000 0.000 0.194 157 E C 2.003 178.601 176.600 -0.003 0.000 0.988 157 E CA 0.465 56.861 56.400 -0.008 0.000 0.811 157 E CB -0.009 29.712 29.700 0.035 0.000 0.746 157 E HN 0.099 nan 8.360 nan 0.000 0.466 158 L N 1.524 122.743 121.223 -0.007 0.000 2.017 158 L HA -0.168 4.172 4.340 0.000 0.000 0.208 158 L C 2.249 179.189 176.870 0.115 0.000 1.073 158 L CA 1.658 56.544 54.840 0.077 0.000 0.745 158 L CB -0.653 41.505 42.059 0.166 0.000 0.894 158 L HN -0.026 nan 8.230 nan 0.000 0.432 159 K N -0.406 119.915 120.400 -0.132 0.000 2.152 159 K HA -0.123 4.197 4.320 0.000 0.000 0.206 159 K C 1.919 178.517 176.600 -0.004 0.000 1.048 159 K CA 1.304 57.477 56.287 -0.191 0.000 0.933 159 K CB -0.003 32.106 32.500 -0.650 0.000 0.721 159 K HN 0.320 nan 8.250 nan 0.000 0.447 160 A N 0.359 123.161 122.820 -0.030 0.000 1.873 160 A HA -0.087 4.233 4.320 0.000 0.000 0.215 160 A C 2.377 179.977 177.584 0.026 0.000 1.186 160 A CA 1.500 53.535 52.037 -0.002 0.000 0.616 160 A CB -0.489 18.506 19.000 -0.008 0.000 0.823 160 A HN 0.102 nan 8.150 nan 0.000 0.442 161 V N 0.112 120.046 119.914 0.033 0.000 2.256 161 V HA -0.045 4.075 4.120 0.000 0.000 0.240 161 V C 1.161 177.265 176.094 0.015 0.000 1.036 161 V CA 0.961 63.276 62.300 0.026 0.000 1.008 161 V CB -0.731 31.105 31.823 0.022 0.000 0.648 161 V HN 0.457 nan 8.190 nan 0.000 0.453 162 L N 3.194 124.429 121.223 0.019 0.000 2.401 162 L HA 0.190 4.530 4.340 0.000 0.000 0.283 162 L C 1.964 178.903 176.870 0.114 0.000 1.151 162 L CA -0.337 54.494 54.840 -0.015 0.000 0.942 162 L CB 0.252 42.256 42.059 -0.092 0.000 1.283 162 L HN 0.397 nan 8.230 nan 0.000 0.442 163 R N 0.951 121.497 120.500 0.076 0.000 2.153 163 R HA -0.143 4.197 4.340 0.000 0.000 0.252 163 R C 0.628 177.039 176.300 0.184 0.000 1.158 163 R CA 1.587 57.756 56.100 0.116 0.000 0.975 163 R CB -1.638 28.700 30.300 0.063 0.000 0.871 163 R HN 0.551 nan 8.270 nan 0.000 0.450 164 T N -1.268 113.330 114.554 0.074 0.000 2.895 164 T HA 0.578 4.928 4.350 0.000 0.000 0.283 164 T C -2.785 171.725 174.700 -0.316 0.000 1.014 164 T CA -2.654 59.428 62.100 -0.030 0.000 1.037 164 T CB 2.451 71.274 68.868 -0.075 0.000 1.006 164 T HN -0.072 nan 8.240 nan 0.000 0.468 165 P HA 0.188 nan 4.420 nan 0.000 0.265 165 P C -2.200 174.663 177.300 -0.728 0.000 1.187 165 P CA -0.778 61.473 63.100 -1.414 0.000 0.766 165 P CB -0.209 30.747 31.700 -1.239 0.000 0.820 166 P HA 0.096 nan 4.420 nan 0.000 0.278 166 P C 0.759 177.927 177.300 -0.220 0.000 1.258 166 P CA -0.256 62.656 63.100 -0.314 0.000 0.811 166 P CB 0.925 32.495 31.700 -0.217 0.000 1.063 167 G N 0.253 108.984 108.800 -0.116 0.000 2.422 167 G HA2 0.219 4.179 3.960 0.000 0.000 0.218 167 G HA3 0.219 4.179 3.960 0.000 0.000 0.218 167 G C 0.448 175.320 174.900 -0.048 0.000 1.140 167 G CA 0.917 45.972 45.100 -0.075 0.000 0.775 167 G HN 0.898 nan 8.290 nan 0.000 0.545 168 A N -1.654 121.146 122.820 -0.034 0.000 2.601 168 A HA 0.665 4.986 4.320 0.000 0.000 0.291 168 A C -2.182 175.404 177.584 0.005 0.000 1.075 168 A CA -0.535 51.501 52.037 -0.002 0.000 0.671 168 A CB 1.319 20.328 19.000 0.013 0.000 1.277 168 A HN 0.515 nan 8.150 nan 0.000 0.417 169 L N 0.795 122.031 121.223 0.020 0.000 2.385 169 L HA 0.759 5.099 4.340 0.000 0.000 0.273 169 L C -1.274 175.603 176.870 0.012 0.000 0.990 169 L CA -0.430 54.422 54.840 0.019 0.000 0.821 169 L CB 2.082 44.157 42.059 0.028 0.000 1.279 169 L HN 0.552 nan 8.230 nan 0.000 0.412 170 V N 6.027 125.941 119.914 -0.001 0.000 2.448 170 V HA 0.640 4.760 4.120 0.000 0.000 0.295 170 V C -0.464 175.605 176.094 -0.041 0.000 1.025 170 V CA -0.618 61.675 62.300 -0.012 0.000 0.859 170 V CB 1.521 33.335 31.823 -0.014 0.000 0.988 170 V HN 0.673 nan 8.190 nan 0.000 0.431 171 L N 2.743 123.932 121.223 -0.057 0.000 2.409 171 L HA 1.046 5.386 4.340 0.000 0.000 0.255 171 L C -0.341 176.474 176.870 -0.093 0.000 1.027 171 L CA -0.775 53.998 54.840 -0.111 0.000 0.834 171 L CB 1.550 43.497 42.059 -0.186 0.000 1.426 171 L HN 0.622 nan 8.230 nan 0.000 0.411 172 A N 0.970 123.720 122.820 -0.116 0.000 2.252 172 A HA 0.799 5.119 4.320 0.000 0.000 0.305 172 A C -0.556 176.959 177.584 -0.116 0.000 1.097 172 A CA -0.549 51.444 52.037 -0.074 0.000 0.849 172 A CB 1.381 20.355 19.000 -0.042 0.000 1.142 172 A HN 0.620 nan 8.150 nan 0.000 0.499 173 V N 0.843 120.708 119.914 -0.083 0.000 2.482 173 V HA 0.532 4.652 4.120 0.000 0.000 0.295 173 V C 0.909 176.924 176.094 -0.131 0.000 1.026 173 V CA 0.194 62.404 62.300 -0.150 0.000 0.856 173 V CB 1.054 32.767 31.823 -0.183 0.000 1.001 173 V HN 1.199 nan 8.190 nan 0.000 0.424 174 G N 3.342 112.031 108.800 -0.185 0.000 2.680 174 G HA2 0.288 4.248 3.960 0.000 0.000 0.224 174 G HA3 0.288 4.248 3.960 0.000 0.000 0.224 174 G C 1.149 175.787 174.900 -0.437 0.000 1.454 174 G CA 0.792 45.761 45.100 -0.220 0.000 0.900 174 G HN 0.895 nan 8.290 nan 0.000 0.570 175 G N -1.184 107.110 108.800 -0.843 0.000 3.044 175 G HA2 0.415 4.375 3.960 0.000 0.000 0.223 175 G HA3 0.415 4.375 3.960 0.000 0.000 0.223 175 G C 1.030 175.417 174.900 -0.855 0.000 1.123 175 G CA 0.761 44.919 45.100 -1.570 0.000 0.765 175 G HN 1.708 nan 8.290 nan 0.000 0.546 176 G N -0.768 107.733 108.800 -0.499 0.000 2.179 176 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 176 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 176 G C 1.310 176.162 174.900 -0.080 0.000 0.990 176 G CA 0.624 45.521 45.100 -0.338 0.000 0.646 176 G HN 0.929 nan 8.290 nan 0.000 0.517 177 G N 0.736 109.657 108.800 0.202 0.000 2.480 177 G HA2 0.024 3.984 3.960 0.000 0.000 0.216 177 G HA3 0.024 3.984 3.960 0.000 0.000 0.216 177 G C 1.765 176.925 174.900 0.434 0.000 1.200 177 G CA 1.717 47.163 45.100 0.578 0.000 0.782 177 G HN 1.077 nan 8.290 nan 0.000 0.554 178 L N 0.407 121.719 121.223 0.147 0.000 2.079 178 L HA 0.078 4.418 4.340 0.000 0.000 0.210 178 L C 2.558 179.320 176.870 -0.180 0.000 1.081 178 L CA 1.321 56.034 54.840 -0.211 0.000 0.752 178 L CB -0.493 41.160 42.059 -0.678 0.000 0.896 178 L HN 0.252 nan 8.230 nan 0.000 0.433 179 L N -0.791 120.302 121.223 -0.217 0.000 1.961 179 L HA -0.223 4.117 4.340 0.000 0.000 0.210 179 L C 2.558 179.286 176.870 -0.237 0.000 1.072 179 L CA 1.761 56.445 54.840 -0.260 0.000 0.749 179 L CB -0.662 41.154 42.059 -0.404 0.000 0.889 179 L HN 0.393 nan 8.230 nan 0.000 0.432 180 A N -0.232 122.382 122.820 -0.344 0.000 1.948 180 A HA -0.209 4.111 4.320 0.000 0.000 0.220 180 A C 2.226 179.675 177.584 -0.224 0.000 1.177 180 A CA 1.868 53.590 52.037 -0.524 0.000 0.636 180 A CB -1.326 16.852 19.000 -1.371 0.000 0.815 180 A HN 0.606 nan 8.150 nan 0.000 0.449 181 G N -0.310 108.496 108.800 0.010 0.000 2.404 181 G HA2 -0.113 3.847 3.960 0.000 0.000 0.215 181 G HA3 -0.113 3.847 3.960 0.000 0.000 0.215 181 G C 1.648 176.587 174.900 0.066 0.000 1.174 181 G CA 1.936 47.156 45.100 0.201 0.000 0.780 181 G HN 1.042 nan 8.290 nan 0.000 0.537 182 V N -0.917 118.987 119.914 -0.017 0.000 2.427 182 V HA -0.091 4.029 4.120 0.000 0.000 0.248 182 V C 2.672 178.748 176.094 -0.031 0.000 1.051 182 V CA 1.643 63.923 62.300 -0.033 0.000 1.048 182 V CB -0.742 31.043 31.823 -0.062 0.000 0.666 182 V HN 0.131 nan 8.190 nan 0.000 0.456 183 V N 1.244 121.122 119.914 -0.060 0.000 2.343 183 V HA -0.193 3.927 4.120 0.000 0.000 0.247 183 V C 3.158 179.227 176.094 -0.042 0.000 1.051 183 V CA 2.323 64.586 62.300 -0.061 0.000 1.036 183 V CB -1.362 30.398 31.823 -0.105 0.000 0.654 183 V HN 0.685 nan 8.190 nan 0.000 0.451 184 A N 0.533 123.338 122.820 -0.026 0.000 1.865 184 A HA -0.137 4.183 4.320 0.000 0.000 0.217 184 A C 2.461 180.038 177.584 -0.012 0.000 1.191 184 A CA 2.148 54.191 52.037 0.010 0.000 0.623 184 A CB -1.428 17.623 19.000 0.085 0.000 0.826 184 A HN 0.524 nan 8.150 nan 0.000 0.444 185 G N -0.187 108.602 108.800 -0.017 0.000 2.446 185 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 185 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 185 G C 1.576 176.414 174.900 -0.103 0.000 1.168 185 G CA 1.128 46.190 45.100 -0.064 0.000 0.771 185 G HN 0.435 nan 8.290 nan 0.000 0.551 186 L N -0.102 121.091 121.223 -0.050 0.000 2.012 186 L HA -0.096 4.244 4.340 0.000 0.000 0.210 186 L C 2.983 179.826 176.870 -0.045 0.000 1.073 186 L CA 0.789 55.625 54.840 -0.007 0.000 0.748 186 L CB -0.501 41.595 42.059 0.061 0.000 0.891 186 L HN 0.203 nan 8.230 nan 0.000 0.431 187 L N -0.536 120.657 121.223 -0.049 0.000 2.042 187 L HA -0.238 4.102 4.340 0.000 0.000 0.210 187 L C 2.606 179.437 176.870 -0.066 0.000 1.076 187 L CA 1.398 56.207 54.840 -0.052 0.000 0.749 187 L CB -0.549 41.488 42.059 -0.036 0.000 0.893 187 L HN 0.318 nan 8.230 nan 0.000 0.432 188 E N -0.232 119.918 120.200 -0.082 0.000 2.058 188 E HA -0.207 4.144 4.350 0.000 0.000 0.194 188 E C 1.924 178.433 176.600 -0.151 0.000 0.997 188 E CA 1.815 58.156 56.400 -0.099 0.000 0.801 188 E CB -0.091 29.549 29.700 -0.100 0.000 0.746 188 E HN 0.496 nan 8.360 nan 0.000 0.450 189 V N -2.590 117.170 119.914 -0.258 0.000 3.649 189 V HA 0.355 4.475 4.120 0.000 0.000 0.275 189 V C 1.093 177.002 176.094 -0.309 0.000 1.281 189 V CA 0.469 62.523 62.300 -0.409 0.000 1.143 189 V CB -0.257 31.058 31.823 -0.846 0.000 0.892 189 V HN 0.314 nan 8.190 nan 0.000 0.441 190 G N -0.555 108.177 108.800 -0.113 0.000 2.198 190 G HA2 -0.245 3.715 3.960 0.000 0.000 0.257 190 G HA3 -0.245 3.715 3.960 0.000 0.000 0.257 190 G C -0.284 174.786 174.900 0.285 0.000 1.042 190 G CA 0.322 45.455 45.100 0.055 0.000 0.791 190 G HN 0.630 nan 8.290 nan 0.000 0.502 191 W N 0.354 121.606 121.300 -0.079 0.000 2.862 191 W HA 0.441 5.101 4.660 0.000 0.000 0.426 191 W C 1.432 177.855 176.519 -0.160 0.000 0.950 191 W CA -0.617 56.682 57.345 -0.077 0.000 2.150 191 W CB -0.220 29.212 29.460 -0.047 0.000 1.161 191 W HN 0.390 nan 8.180 nan 0.000 0.696 192 Q N -0.872 118.858 119.800 -0.116 0.000 2.376 192 Q HA -0.211 4.129 4.340 0.000 0.000 0.211 192 Q C 0.938 176.736 176.000 -0.336 0.000 0.986 192 Q CA 1.657 57.286 55.803 -0.289 0.000 0.886 192 Q CB -0.610 27.866 28.738 -0.438 0.000 0.927 192 Q HN 0.490 nan 8.270 nan 0.000 0.457 193 H N -1.727 117.380 119.070 0.063 0.000 2.551 193 H HA 0.236 4.792 4.556 0.000 0.000 0.271 193 H C -0.273 175.053 175.328 -0.003 0.000 0.984 193 H CA -0.476 55.583 56.048 0.018 0.000 1.164 193 H CB 0.664 30.429 29.762 0.004 0.000 1.437 193 H HN -0.063 nan 8.280 nan 0.000 0.550 194 V N 5.455 125.407 119.914 0.063 0.000 2.479 194 V HA 0.048 4.168 4.120 0.000 0.000 0.281 194 V C -1.732 174.382 176.094 0.035 0.000 1.031 194 V CA -1.515 60.795 62.300 0.017 0.000 1.038 194 V CB 0.564 32.386 31.823 -0.002 0.000 0.981 194 V HN 0.184 nan 8.190 nan 0.000 0.478 195 P HA 0.295 nan 4.420 nan 0.000 0.271 195 P C -0.696 176.642 177.300 0.065 0.000 1.218 195 P CA -0.094 63.040 63.100 0.057 0.000 0.780 195 P CB 1.180 32.957 31.700 0.129 0.000 0.901 196 I N 2.755 123.355 120.570 0.050 0.000 2.406 196 I HA 0.266 4.436 4.170 0.000 0.000 0.290 196 I C 0.045 176.227 176.117 0.108 0.000 0.999 196 I CA -1.025 60.308 61.300 0.054 0.000 1.124 196 I CB 1.496 39.504 38.000 0.014 0.000 1.289 196 I HN 0.120 nan 8.210 nan 0.000 0.441 197 I N 6.216 126.848 120.570 0.104 0.000 2.307 197 I HA 0.303 4.473 4.170 0.000 0.000 0.287 197 I C 0.547 176.712 176.117 0.080 0.000 1.054 197 I CA -0.004 61.368 61.300 0.121 0.000 1.218 197 I CB 1.191 39.232 38.000 0.068 0.000 1.398 197 I HN 0.540 nan 8.210 nan 0.000 0.475 198 A N 8.048 130.939 122.820 0.118 0.000 2.343 198 A HA 0.637 4.957 4.320 0.000 0.000 0.305 198 A C 0.081 177.736 177.584 0.117 0.000 1.308 198 A CA -0.522 51.587 52.037 0.121 0.000 0.949 198 A CB -0.107 19.058 19.000 0.275 0.000 1.148 198 A HN 0.510 nan 8.150 nan 0.000 0.545 199 M N 1.931 121.567 119.600 0.060 0.000 2.277 199 M HA 0.482 4.962 4.480 0.000 0.000 0.350 199 M C 0.177 176.516 176.300 0.064 0.000 1.180 199 M CA 0.273 55.605 55.300 0.054 0.000 1.103 199 M CB 0.522 33.138 32.600 0.027 0.000 1.577 199 M HN 0.755 nan 8.290 nan 0.000 0.459 200 E N 0.175 120.421 120.200 0.076 0.000 2.413 200 E HA 0.467 4.817 4.350 0.000 0.000 0.277 200 E C -0.997 175.658 176.600 0.092 0.000 0.958 200 E CA -0.638 55.818 56.400 0.093 0.000 0.779 200 E CB 2.474 32.262 29.700 0.147 0.000 1.278 200 E HN 0.704 nan 8.360 nan 0.000 0.456 201 T N -1.724 112.893 114.554 0.106 0.000 2.867 201 T HA 0.269 4.619 4.350 0.000 0.000 0.282 201 T C -0.107 174.715 174.700 0.203 0.000 1.000 201 T CA -0.716 61.452 62.100 0.114 0.000 1.042 201 T CB 1.001 69.914 68.868 0.075 0.000 0.973 201 T HN 0.523 nan 8.240 nan 0.000 0.465 202 H N 0.897 119.989 119.070 0.036 0.000 3.046 202 H HA 0.344 4.900 4.556 0.000 0.000 0.303 202 H C 1.519 176.932 175.328 0.142 0.000 1.002 202 H CA 1.014 57.063 56.048 0.001 0.000 1.460 202 H CB -0.323 29.390 29.762 -0.081 0.000 1.493 202 H HN 1.155 nan 8.280 nan 0.000 0.559 203 G N 2.726 111.770 108.800 0.407 0.000 2.231 203 G HA2 -0.208 3.752 3.960 0.000 0.000 0.206 203 G HA3 -0.208 3.752 3.960 0.000 0.000 0.206 203 G C 0.272 175.232 174.900 0.100 0.000 0.996 203 G CA -0.106 45.075 45.100 0.135 0.000 0.645 203 G HN 0.957 nan 8.290 nan 0.000 0.498 204 A N 0.944 123.866 122.820 0.171 0.000 2.897 204 A HA 0.588 4.908 4.320 0.000 0.000 0.230 204 A C 0.334 177.948 177.584 0.051 0.000 0.896 204 A CA 0.507 52.555 52.037 0.018 0.000 1.114 204 A CB -0.349 18.658 19.000 0.013 0.000 1.230 204 A HN 1.098 nan 8.150 nan 0.000 0.481 205 H N -1.002 118.102 119.070 0.057 0.000 2.539 205 H HA 0.135 4.691 4.556 0.000 0.000 0.293 205 H C 1.282 176.651 175.328 0.069 0.000 1.156 205 H CA 0.267 56.358 56.048 0.071 0.000 1.012 205 H CB -1.292 28.521 29.762 0.085 0.000 1.600 205 H HN 0.572 nan 8.280 nan 0.000 0.538 206 C N -1.134 118.103 119.300 -0.104 0.000 2.413 206 C HA -0.175 4.285 4.460 0.000 0.000 0.276 206 C C 2.358 177.404 174.990 0.094 0.000 1.248 206 C CA 0.253 59.238 59.018 -0.054 0.000 1.742 206 C CB -1.824 25.888 27.740 -0.048 0.000 2.017 206 C HN 0.538 nan 8.230 nan 0.000 0.481 207 F N 3.434 123.358 119.950 -0.044 0.000 2.069 207 F HA -0.064 4.463 4.527 0.000 0.000 0.298 207 F C 2.301 178.105 175.800 0.007 0.000 1.113 207 F CA 2.104 60.087 58.000 -0.028 0.000 1.214 207 F CB -1.282 37.692 39.000 -0.043 0.000 0.978 207 F HN 0.305 nan 8.300 nan 0.000 0.474 208 N N 0.253 118.933 118.700 -0.033 0.000 2.069 208 N HA -0.188 4.552 4.740 0.000 0.000 0.191 208 N C 1.941 177.417 175.510 -0.057 0.000 1.031 208 N CA 1.907 54.877 53.050 -0.134 0.000 0.852 208 N CB -0.536 37.959 38.487 0.014 0.000 1.018 208 N HN 0.332 nan 8.380 nan 0.000 0.423 209 A N 0.305 123.173 122.820 0.079 0.000 1.892 209 A HA -0.121 4.199 4.320 0.000 0.000 0.218 209 A C 2.357 179.945 177.584 0.008 0.000 1.188 209 A CA 2.218 54.303 52.037 0.081 0.000 0.631 209 A CB -1.427 17.620 19.000 0.079 0.000 0.822 209 A HN 0.498 nan 8.150 nan 0.000 0.447 210 A N -0.061 122.754 122.820 -0.007 0.000 1.877 210 A HA -0.051 4.269 4.320 0.000 0.000 0.216 210 A C 2.041 179.584 177.584 -0.069 0.000 1.186 210 A CA 1.578 53.610 52.037 -0.009 0.000 0.620 210 A CB -0.536 18.493 19.000 0.048 0.000 0.822 210 A HN 0.426 nan 8.150 nan 0.000 0.443 211 I N 0.308 120.767 120.570 -0.185 0.000 2.118 211 I HA -0.240 3.930 4.170 0.000 0.000 0.241 211 I C 2.574 178.617 176.117 -0.122 0.000 1.070 211 I CA 2.266 63.433 61.300 -0.221 0.000 1.327 211 I CB -2.084 35.688 38.000 -0.380 0.000 1.034 211 I HN 0.266 nan 8.210 nan 0.000 0.405 212 T N 1.446 115.940 114.554 -0.100 0.000 2.652 212 T HA -0.147 4.203 4.350 0.000 0.000 0.267 212 T C 1.894 176.573 174.700 -0.034 0.000 1.039 212 T CA 1.820 63.885 62.100 -0.058 0.000 1.153 212 T CB -0.377 68.469 68.868 -0.037 0.000 0.863 212 T HN 0.496 nan 8.240 nan 0.000 0.428 213 A N 0.330 123.137 122.820 -0.021 0.000 2.168 213 A HA 0.424 4.744 4.320 0.000 0.000 0.215 213 A C 2.005 179.583 177.584 -0.009 0.000 1.152 213 A CA 1.116 53.150 52.037 -0.006 0.000 0.716 213 A CB -0.998 18.006 19.000 0.007 0.000 0.794 213 A HN 0.858 nan 8.150 nan 0.000 0.465 214 G N -0.441 108.346 108.800 -0.021 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 -0.001 0.000 1.010 214 G CA 1.074 46.164 45.100 -0.016 0.000 0.736 214 G HN 1.369 nan 8.290 nan 0.000 0.513 215 K N -1.703 118.701 120.400 0.007 0.000 2.685 215 K HA 0.583 4.903 4.320 0.000 0.000 0.290 215 K C -0.225 176.395 176.600 0.033 0.000 1.018 215 K CA -1.439 54.862 56.287 0.022 0.000 0.860 215 K CB 0.623 33.137 32.500 0.022 0.000 1.498 215 K HN 0.124 nan 8.250 nan 0.000 0.390 216 L N 1.746 122.999 121.223 0.049 0.000 2.525 216 L HA 0.174 4.514 4.340 0.000 0.000 0.278 216 L C -0.286 176.614 176.870 0.050 0.000 1.218 216 L CA -0.151 54.726 54.840 0.062 0.000 0.878 216 L CB 0.490 42.594 42.059 0.076 0.000 1.127 216 L HN 0.357 nan 8.230 nan 0.000 0.492 217 V N 1.783 121.726 119.914 0.049 0.000 3.040 217 V HA 0.473 4.593 4.120 0.000 0.000 0.312 217 V C -0.199 175.917 176.094 0.035 0.000 1.115 217 V CA -0.619 61.703 62.300 0.037 0.000 0.998 217 V CB 2.431 34.271 31.823 0.027 0.000 1.042 217 V HN 0.751 nan 8.190 nan 0.000 0.433 218 T N 3.947 118.519 114.554 0.030 0.000 2.864 218 T HA 0.521 4.871 4.350 0.000 0.000 0.299 218 T C -0.615 174.088 174.700 0.006 0.000 1.011 218 T CA -0.388 61.728 62.100 0.027 0.000 0.975 218 T CB 0.918 69.814 68.868 0.046 0.000 0.962 218 T HN 0.260 nan 8.240 nan 0.000 0.448 219 L N 6.739 127.946 121.223 -0.028 0.000 2.455 219 L HA 0.219 4.559 4.340 0.000 0.000 0.272 219 L C -0.597 176.266 176.870 -0.012 0.000 1.174 219 L CA -1.486 53.326 54.840 -0.047 0.000 0.869 219 L CB 0.155 42.139 42.059 -0.125 0.000 1.130 219 L HN 0.375 nan 8.230 nan 0.000 0.474 220 P HA -0.132 nan 4.420 nan 0.000 0.215 220 P C -0.641 176.668 177.300 0.015 0.000 1.153 220 P CA 1.248 64.359 63.100 0.017 0.000 0.853 220 P CB 0.164 31.877 31.700 0.022 0.000 0.788 221 D N -2.092 118.308 120.400 0.000 0.000 2.663 221 D HA 0.299 4.939 4.640 0.000 0.000 0.233 221 D C -0.830 175.456 176.300 -0.023 0.000 1.240 221 D CA -0.714 53.284 54.000 -0.003 0.000 0.774 221 D CB 0.298 41.103 40.800 0.008 0.000 1.443 221 D HN -0.247 nan 8.370 nan 0.000 0.441 222 I N 1.792 122.344 120.570 -0.031 0.000 2.337 222 I HA 0.211 4.381 4.170 0.000 0.000 0.291 222 I C 1.473 177.573 176.117 -0.029 0.000 1.046 222 I CA -0.232 61.043 61.300 -0.042 0.000 1.324 222 I CB 0.495 38.460 38.000 -0.058 0.000 1.409 222 I HN 0.792 nan 8.210 nan 0.000 0.494 223 T N 0.777 115.315 114.554 -0.027 0.000 3.014 223 T HA 0.061 4.411 4.350 0.000 0.000 0.250 223 T C 0.975 175.654 174.700 -0.035 0.000 1.060 223 T CA -0.145 61.938 62.100 -0.029 0.000 1.040 223 T CB 0.184 69.025 68.868 -0.044 0.000 0.971 223 T HN 0.440 nan 8.240 nan 0.000 0.497 224 S N 0.341 116.024 115.700 -0.028 0.000 2.579 224 S HA 0.238 4.708 4.470 0.000 0.000 0.275 224 S C 1.344 175.916 174.600 -0.047 0.000 1.345 224 S CA -0.554 57.631 58.200 -0.025 0.000 1.031 224 S CB 0.974 64.180 63.200 0.010 0.000 0.892 224 S HN 0.153 nan 8.310 nan 0.000 0.529 225 V N 3.773 123.647 119.914 -0.067 0.000 2.809 225 V HA 0.072 4.192 4.120 0.000 0.000 0.256 225 V C 1.634 177.690 176.094 -0.063 0.000 1.080 225 V CA 1.529 63.768 62.300 -0.101 0.000 1.102 225 V CB -0.765 30.967 31.823 -0.152 0.000 0.705 225 V HN 0.918 nan 8.190 nan 0.000 0.475 226 A N 0.562 123.359 122.820 -0.037 0.000 3.026 226 A HA 0.166 4.486 4.320 0.000 0.000 0.272 226 A C 1.612 179.179 177.584 -0.027 0.000 1.782 226 A CA -0.210 51.814 52.037 -0.022 0.000 1.451 226 A CB -0.371 18.627 19.000 -0.004 0.000 1.081 226 A HN 0.303 nan 8.150 nan 0.000 0.611 227 K N 0.476 120.854 120.400 -0.036 0.000 2.107 227 K HA -0.158 4.162 4.320 0.000 0.000 0.211 227 K C 1.744 178.316 176.600 -0.047 0.000 1.049 227 K CA 1.792 58.052 56.287 -0.046 0.000 0.927 227 K CB -0.563 31.911 32.500 -0.044 0.000 0.714 227 K HN 0.530 nan 8.250 nan 0.000 0.452 228 S N 0.877 116.561 115.700 -0.027 0.000 2.500 228 S HA -0.019 4.452 4.470 0.000 0.000 0.239 228 S C 1.571 176.158 174.600 -0.022 0.000 0.989 228 S CA 0.656 58.847 58.200 -0.015 0.000 0.951 228 S CB -0.072 63.137 63.200 0.015 0.000 0.759 228 S HN 0.241 nan 8.310 nan 0.000 0.523 229 L N -0.044 121.158 121.223 -0.033 0.000 2.728 229 L HA 0.271 4.611 4.340 0.000 0.000 0.238 229 L C 1.919 178.744 176.870 -0.076 0.000 1.143 229 L CA -0.093 54.718 54.840 -0.049 0.000 0.937 229 L CB -0.151 41.897 42.059 -0.019 0.000 1.225 229 L HN 0.244 nan 8.230 nan 0.000 0.507 230 G N 0.789 109.539 108.800 -0.083 0.000 3.028 230 G HA2 0.091 4.051 3.960 0.000 0.000 0.205 230 G HA3 0.091 4.051 3.960 0.000 0.000 0.205 230 G C 0.818 175.641 174.900 -0.128 0.000 1.182 230 G CA 0.218 45.257 45.100 -0.102 0.000 0.860 230 G HN 0.367 nan 8.290 nan 0.000 0.507 231 A N 0.249 122.985 122.820 -0.140 0.000 2.522 231 A HA 0.314 4.634 4.320 0.000 0.000 0.256 231 A C 1.401 178.935 177.584 -0.083 0.000 1.086 231 A CA 0.001 51.966 52.037 -0.121 0.000 0.763 231 A CB 0.331 19.175 19.000 -0.260 0.000 1.024 231 A HN 0.403 nan 8.150 nan 0.000 0.502 232 K N 0.957 121.331 120.400 -0.042 0.000 2.283 232 K HA -0.037 4.283 4.320 0.000 0.000 0.202 232 K C -0.129 176.474 176.600 0.004 0.000 1.048 232 K CA 1.249 57.521 56.287 -0.025 0.000 0.948 232 K CB 0.040 32.545 32.500 0.008 0.000 0.742 232 K HN 0.710 nan 8.250 nan 0.000 0.458 233 T N 0.465 115.050 114.554 0.052 0.000 2.928 233 T HA 0.181 4.531 4.350 0.000 0.000 0.296 233 T C -0.956 173.804 174.700 0.100 0.000 1.000 233 T CA -0.622 61.527 62.100 0.082 0.000 0.989 233 T CB 2.513 71.454 68.868 0.123 0.000 1.005 233 T HN -0.176 nan 8.240 nan 0.000 0.442 234 V N 2.939 122.898 119.914 0.075 0.000 2.924 234 V HA 0.654 4.774 4.120 0.000 0.000 0.305 234 V C 0.687 176.879 176.094 0.163 0.000 1.073 234 V CA -0.376 61.952 62.300 0.047 0.000 1.098 234 V CB 0.707 32.598 31.823 0.113 0.000 1.000 234 V HN 1.123 nan 8.190 nan 0.000 0.484 235 A N 5.039 127.990 122.820 0.218 0.000 2.498 235 A HA 0.534 4.854 4.320 0.000 0.000 0.239 235 A C 1.489 179.184 177.584 0.185 0.000 1.068 235 A CA 0.431 52.681 52.037 0.354 0.000 0.766 235 A CB 0.282 19.597 19.000 0.524 0.000 1.003 235 A HN 1.758 nan 8.150 nan 0.000 0.497 236 A N 1.974 124.906 122.820 0.187 0.000 1.908 236 A HA -0.191 4.129 4.320 0.000 0.000 0.218 236 A C 2.134 179.755 177.584 0.061 0.000 1.181 236 A CA 2.200 54.312 52.037 0.125 0.000 0.627 236 A CB -0.455 18.622 19.000 0.128 0.000 0.818 236 A HN 0.935 nan 8.150 nan 0.000 0.445 237 R N 0.127 120.636 120.500 0.016 0.000 2.127 237 R HA -0.076 4.264 4.340 0.000 0.000 0.238 237 R C 2.089 178.256 176.300 -0.222 0.000 1.134 237 R CA 1.825 57.809 56.100 -0.193 0.000 0.975 237 R CB -0.762 29.125 30.300 -0.687 0.000 0.865 237 R HN 0.433 nan 8.270 nan 0.000 0.447 238 A N 0.303 123.016 122.820 -0.178 0.000 1.877 238 A HA -0.136 4.184 4.320 0.000 0.000 0.216 238 A C 2.015 179.633 177.584 0.056 0.000 1.186 238 A CA 1.489 53.402 52.037 -0.208 0.000 0.620 238 A CB -0.738 18.071 19.000 -0.318 0.000 0.822 238 A HN 0.356 nan 8.150 nan 0.000 0.443 239 L N 0.146 121.466 121.223 0.162 0.000 2.083 239 L HA -0.127 4.213 4.340 0.000 0.000 0.209 239 L C 2.277 179.207 176.870 0.101 0.000 1.083 239 L CA 2.527 57.495 54.840 0.212 0.000 0.752 239 L CB -0.593 41.549 42.059 0.138 0.000 0.899 239 L HN 0.642 nan 8.230 nan 0.000 0.433 240 E N -1.478 118.745 120.200 0.038 0.000 2.150 240 E HA -0.227 4.123 4.350 0.000 0.000 0.193 240 E C 2.162 178.756 176.600 -0.010 0.000 0.985 240 E CA 1.289 57.692 56.400 0.006 0.000 0.814 240 E CB -0.151 29.540 29.700 -0.015 0.000 0.752 240 E HN 0.608 nan 8.360 nan 0.000 0.466 241 C N 1.123 120.403 119.300 -0.034 0.000 2.409 241 C HA -0.078 4.382 4.460 0.000 0.000 0.288 241 C C 2.374 177.366 174.990 0.003 0.000 1.395 241 C CA 0.288 59.278 59.018 -0.047 0.000 1.792 241 C CB -0.867 26.810 27.740 -0.105 0.000 1.847 241 C HN 0.559 nan 8.230 nan 0.000 0.534 242 M N 0.383 120.011 119.600 0.046 0.000 2.358 242 M HA -0.111 4.369 4.480 0.000 0.000 0.264 242 M C 2.020 178.319 176.300 -0.002 0.000 1.064 242 M CA 1.466 56.785 55.300 0.032 0.000 1.093 242 M CB -0.890 31.724 32.600 0.024 0.000 1.401 242 M HN 0.473 nan 8.290 nan 0.000 0.440 243 Q N -1.228 118.571 119.800 -0.002 0.000 2.376 243 Q HA 0.081 4.421 4.340 0.000 0.000 0.206 243 Q C 2.177 178.173 176.000 -0.007 0.000 0.921 243 Q CA 0.818 56.618 55.803 -0.005 0.000 0.911 243 Q CB -0.487 28.250 28.738 -0.001 0.000 1.032 243 Q HN 0.492 nan 8.270 nan 0.000 0.510 244 V N -1.416 118.489 119.914 -0.016 0.000 3.125 244 V HA 0.171 4.291 4.120 0.000 0.000 0.249 244 V C 0.380 176.458 176.094 -0.026 0.000 1.113 244 V CA 0.479 62.766 62.300 -0.022 0.000 1.106 244 V CB 0.519 32.322 31.823 -0.033 0.000 0.768 244 V HN 0.225 nan 8.190 nan 0.000 0.468 245 C N 0.531 119.815 119.300 -0.026 0.000 2.994 245 C HA 0.600 5.060 4.460 0.000 0.000 0.304 245 C C -0.484 174.483 174.990 -0.038 0.000 1.273 245 C CA -1.085 57.916 59.018 -0.028 0.000 1.537 245 C CB 1.659 29.380 27.740 -0.032 0.000 2.001 245 C HN 0.458 nan 8.230 nan 0.000 0.471 246 K N 2.324 122.696 120.400 -0.047 0.000 2.338 246 K HA 0.570 4.890 4.320 0.000 0.000 0.290 246 K C -1.053 175.434 176.600 -0.189 0.000 1.069 246 K CA 0.407 56.621 56.287 -0.123 0.000 0.941 246 K CB -0.381 32.058 32.500 -0.101 0.000 1.023 246 K HN 0.534 nan 8.250 nan 0.000 0.477 247 I N 5.061 125.503 120.570 -0.213 0.000 2.406 247 I HA 0.227 4.397 4.170 0.000 0.000 0.290 247 I C -0.231 175.737 176.117 -0.247 0.000 0.999 247 I CA -0.941 60.271 61.300 -0.146 0.000 1.124 247 I CB 1.476 39.503 38.000 0.046 0.000 1.289 247 I HN 0.492 nan 8.210 nan 0.000 0.441 248 H N 4.248 123.338 119.070 0.034 0.000 2.641 248 H HA 0.221 4.777 4.556 0.000 0.000 0.295 248 H C -0.243 175.097 175.328 0.019 0.000 1.070 248 H CA -0.279 55.774 56.048 0.007 0.000 1.257 248 H CB 1.853 31.615 29.762 -0.000 0.000 1.393 248 H HN 0.436 nan 8.280 nan 0.000 0.464 249 S N 3.963 119.701 115.700 0.063 0.000 2.465 249 S HA 0.156 4.626 4.470 0.000 0.000 0.279 249 S C -0.158 174.458 174.600 0.026 0.000 1.201 249 S CA -0.586 57.627 58.200 0.022 0.000 1.053 249 S CB 0.216 63.307 63.200 -0.182 0.000 0.953 249 S HN 0.495 nan 8.310 nan 0.000 0.488 250 E N 3.193 123.423 120.200 0.050 0.000 2.248 250 E HA 0.457 4.807 4.350 0.000 0.000 0.267 250 E C -1.172 175.443 176.600 0.024 0.000 0.877 250 E CA -0.662 55.750 56.400 0.021 0.000 0.759 250 E CB 2.054 31.766 29.700 0.020 0.000 1.182 250 E HN 0.411 nan 8.360 nan 0.000 0.418 251 V N 2.380 122.288 119.914 -0.010 0.000 2.495 251 V HA 0.504 4.624 4.120 0.000 0.000 0.298 251 V C 0.043 176.124 176.094 -0.022 0.000 1.031 251 V CA -0.853 61.442 62.300 -0.009 0.000 0.871 251 V CB 1.761 33.540 31.823 -0.073 0.000 0.988 251 V HN 0.523 nan 8.190 nan 0.000 0.432 252 V N 0.988 120.911 119.914 0.015 0.000 3.001 252 V HA 0.732 4.852 4.120 0.000 0.000 0.314 252 V C -0.247 175.875 176.094 0.048 0.000 1.099 252 V CA -0.925 61.385 62.300 0.017 0.000 0.989 252 V CB 2.066 33.903 31.823 0.024 0.000 1.040 252 V HN 0.697 nan 8.190 nan 0.000 0.434 253 E N 1.277 121.504 120.200 0.045 0.000 2.408 253 E HA 0.125 4.475 4.350 0.000 0.000 0.259 253 E C 0.416 177.046 176.600 0.050 0.000 1.110 253 E CA -0.040 56.401 56.400 0.069 0.000 0.929 253 E CB 0.922 30.654 29.700 0.054 0.000 0.971 253 E HN 0.786 nan 8.360 nan 0.000 0.438 254 D N 0.832 121.258 120.400 0.044 0.000 2.149 254 D HA -0.152 4.488 4.640 0.000 0.000 0.198 254 D C 1.830 178.136 176.300 0.011 0.000 0.990 254 D CA 2.073 56.083 54.000 0.017 0.000 0.839 254 D CB -0.257 40.538 40.800 -0.008 0.000 0.948 254 D HN 0.612 nan 8.370 nan 0.000 0.460 255 T N -0.901 113.664 114.554 0.019 0.000 2.720 255 T HA -0.188 4.162 4.350 0.000 0.000 0.268 255 T C 1.793 176.496 174.700 0.006 0.000 1.037 255 T CA 1.291 63.398 62.100 0.012 0.000 1.144 255 T CB -0.401 68.477 68.868 0.018 0.000 0.864 255 T HN 0.236 nan 8.240 nan 0.000 0.444 256 E N 1.462 121.671 120.200 0.014 0.000 2.150 256 E HA 0.108 4.458 4.350 0.000 0.000 0.193 256 E C 2.632 179.245 176.600 0.022 0.000 0.985 256 E CA 0.847 57.257 56.400 0.017 0.000 0.814 256 E CB -0.334 29.381 29.700 0.025 0.000 0.752 256 E HN 0.696 nan 8.360 nan 0.000 0.466 257 A N 0.844 123.678 122.820 0.022 0.000 1.873 257 A HA -0.121 4.199 4.320 0.000 0.000 0.215 257 A C 2.479 180.069 177.584 0.010 0.000 1.186 257 A CA 1.045 53.097 52.037 0.025 0.000 0.616 257 A CB -0.586 18.426 19.000 0.021 0.000 0.823 257 A HN 0.109 nan 8.150 nan 0.000 0.442 258 V N -0.142 119.769 119.914 -0.005 0.000 2.358 258 V HA -0.211 3.909 4.120 0.000 0.000 0.246 258 V C 2.835 178.908 176.094 -0.035 0.000 1.047 258 V CA 2.243 64.533 62.300 -0.018 0.000 1.035 258 V CB -0.841 30.970 31.823 -0.021 0.000 0.658 258 V HN 0.700 nan 8.190 nan 0.000 0.452 259 S N 0.411 116.087 115.700 -0.041 0.000 2.374 259 S HA -0.269 4.201 4.470 0.000 0.000 0.227 259 S C 2.090 176.600 174.600 -0.151 0.000 1.037 259 S CA 2.024 60.174 58.200 -0.083 0.000 1.024 259 S CB -0.373 62.789 63.200 -0.064 0.000 0.861 259 S HN 0.625 nan 8.310 nan 0.000 0.456 260 A N 0.605 123.373 122.820 -0.086 0.000 1.930 260 A HA 0.064 4.384 4.320 0.000 0.000 0.217 260 A C 2.381 179.937 177.584 -0.047 0.000 1.175 260 A CA 1.560 53.559 52.037 -0.063 0.000 0.627 260 A CB -0.991 18.113 19.000 0.173 0.000 0.815 260 A HN 0.471 nan 8.150 nan 0.000 0.443 261 V N 0.074 119.977 119.914 -0.017 0.000 2.287 261 V HA -0.321 3.799 4.120 0.000 0.000 0.248 261 V C 2.791 178.863 176.094 -0.038 0.000 1.053 261 V CA 2.496 64.794 62.300 -0.004 0.000 1.027 261 V CB -0.759 31.061 31.823 -0.004 0.000 0.646 261 V HN 0.733 nan 8.190 nan 0.000 0.447 262 Q N 0.228 119.981 119.800 -0.077 0.000 2.050 262 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 262 Q C 2.207 178.129 176.000 -0.130 0.000 0.980 262 Q CA 2.045 57.795 55.803 -0.089 0.000 0.840 262 Q CB -0.387 28.294 28.738 -0.095 0.000 0.898 262 Q HN 0.719 nan 8.270 nan 0.000 0.424 263 Q N -0.505 119.135 119.800 -0.267 0.000 2.119 263 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 263 Q C 2.013 177.933 176.000 -0.132 0.000 0.972 263 Q CA 1.015 56.595 55.803 -0.371 0.000 0.847 263 Q CB -0.235 27.885 28.738 -1.029 0.000 0.903 263 Q HN 0.371 nan 8.270 nan 0.000 0.433 264 L N 1.016 122.234 121.223 -0.009 0.000 2.083 264 L HA -0.163 4.178 4.340 0.000 0.000 0.209 264 L C 2.204 179.117 176.870 0.072 0.000 1.083 264 L CA 1.134 56.066 54.840 0.154 0.000 0.752 264 L CB -0.391 41.771 42.059 0.172 0.000 0.899 264 L HN 0.311 nan 8.230 nan 0.000 0.433 265 L N 0.247 121.485 121.223 0.024 0.000 1.994 265 L HA -0.216 4.125 4.340 0.000 0.000 0.208 265 L C 2.188 179.070 176.870 0.020 0.000 1.071 265 L CA 1.971 56.822 54.840 0.019 0.000 0.745 265 L CB -0.785 41.274 42.059 0.001 0.000 0.892 265 L HN 0.229 nan 8.230 nan 0.000 0.431 266 D N -0.426 119.975 120.400 0.003 0.000 2.144 266 D HA -0.154 4.486 4.640 0.000 0.000 0.200 266 D C 1.712 178.035 176.300 0.038 0.000 0.978 266 D CA 1.418 55.423 54.000 0.010 0.000 0.833 266 D CB -0.121 40.669 40.800 -0.015 0.000 0.961 266 D HN 0.460 nan 8.370 nan 0.000 0.470 267 D N 0.554 120.987 120.400 0.056 0.000 2.137 267 D HA -0.063 4.577 4.640 0.000 0.000 0.202 267 D C 1.262 177.617 176.300 0.091 0.000 0.970 267 D CA 0.863 54.915 54.000 0.087 0.000 0.837 267 D CB 0.144 41.022 40.800 0.129 0.000 0.981 267 D HN 0.164 nan 8.370 nan 0.000 0.475 268 E N 0.522 120.773 120.200 0.084 0.000 2.624 268 E HA 0.047 4.397 4.350 0.000 0.000 0.210 268 E C -0.143 176.492 176.600 0.058 0.000 0.997 268 E CA -0.163 56.280 56.400 0.072 0.000 0.999 268 E CB 0.295 30.037 29.700 0.069 0.000 1.040 268 E HN 0.342 nan 8.360 nan 0.000 0.469 269 R N 1.392 121.923 120.500 0.052 0.000 3.034 269 R HA -0.217 4.123 4.340 0.000 0.000 0.237 269 R C -0.236 176.086 176.300 0.037 0.000 0.861 269 R CA 0.794 56.918 56.100 0.040 0.000 0.588 269 R CB -2.584 27.738 30.300 0.036 0.000 1.035 269 R HN 0.189 nan 8.270 nan 0.000 0.488 270 M N -1.023 118.600 119.600 0.039 0.000 2.224 270 M HA 0.413 4.893 4.480 0.000 0.000 0.281 270 M C -1.236 175.085 176.300 0.035 0.000 1.025 270 M CA -1.381 53.941 55.300 0.037 0.000 0.954 270 M CB 1.999 34.624 32.600 0.042 0.000 1.639 270 M HN 0.043 nan 8.290 nan 0.000 0.461 271 L N 5.415 126.655 121.223 0.027 0.000 2.278 271 L HA 0.671 5.011 4.340 0.000 0.000 0.287 271 L C -0.562 176.324 176.870 0.026 0.000 1.072 271 L CA -0.160 54.694 54.840 0.023 0.000 0.819 271 L CB 1.145 43.213 42.059 0.016 0.000 1.176 271 L HN 0.694 nan 8.230 nan 0.000 0.435 272 V N 1.629 121.560 119.914 0.029 0.000 3.103 272 V HA 0.633 4.753 4.120 0.000 0.000 0.318 272 V C 0.123 176.232 176.094 0.025 0.000 1.114 272 V CA -0.994 61.325 62.300 0.033 0.000 1.020 272 V CB 1.539 33.389 31.823 0.045 0.000 1.085 272 V HN 0.751 nan 8.190 nan 0.000 0.446 273 E N 2.050 122.266 120.200 0.027 0.000 2.392 273 E HA 0.215 4.565 4.350 0.000 0.000 0.259 273 E C -1.844 174.767 176.600 0.018 0.000 1.108 273 E CA -1.318 55.093 56.400 0.018 0.000 0.916 273 E CB 1.148 30.861 29.700 0.021 0.000 0.989 273 E HN 0.581 nan 8.360 nan 0.000 0.432 274 P HA -0.256 nan 4.420 nan 0.000 0.216 274 P C 0.844 178.152 177.300 0.014 0.000 1.150 274 P CA 1.774 64.877 63.100 0.004 0.000 0.843 274 P CB 0.137 31.829 31.700 -0.014 0.000 0.787 275 A N -1.217 121.612 122.820 0.016 0.000 1.940 275 A HA -0.286 4.034 4.320 0.000 0.000 0.219 275 A C 2.468 180.070 177.584 0.029 0.000 1.176 275 A CA 1.999 54.049 52.037 0.022 0.000 0.631 275 A CB -1.840 17.176 19.000 0.027 0.000 0.814 275 A HN 0.333 nan 8.150 nan 0.000 0.446 276 C N -0.786 118.537 119.300 0.038 0.000 2.467 276 C HA 0.177 4.637 4.460 0.000 0.000 0.279 276 C C 2.863 177.878 174.990 0.041 0.000 1.347 276 C CA 0.780 59.823 59.018 0.040 0.000 1.748 276 C CB -1.567 26.204 27.740 0.052 0.000 1.977 276 C HN 0.615 nan 8.230 nan 0.000 0.501 277 G N 0.149 108.975 108.800 0.043 0.000 2.448 277 G HA2 -0.015 3.945 3.960 0.000 0.000 0.219 277 G HA3 -0.015 3.945 3.960 0.000 0.000 0.219 277 G C 1.931 176.866 174.900 0.057 0.000 1.127 277 G CA 0.969 46.103 45.100 0.057 0.000 0.766 277 G HN 0.699 nan 8.290 nan 0.000 0.552 278 A N 1.141 123.985 122.820 0.040 0.000 1.933 278 A HA 0.250 4.571 4.320 0.000 0.000 0.218 278 A C 2.793 180.396 177.584 0.032 0.000 1.175 278 A CA 2.185 54.244 52.037 0.037 0.000 0.628 278 A CB -0.677 18.342 19.000 0.032 0.000 0.814 278 A HN 0.702 nan 8.150 nan 0.000 0.444 279 A N -0.297 122.537 122.820 0.022 0.000 1.855 279 A HA -0.006 4.314 4.320 0.000 0.000 0.215 279 A C 2.079 179.668 177.584 0.008 0.000 1.191 279 A CA 1.467 53.508 52.037 0.006 0.000 0.613 279 A CB -0.632 18.361 19.000 -0.010 0.000 0.829 279 A HN 0.448 nan 8.150 nan 0.000 0.442 280 L N -0.453 120.790 121.223 0.033 0.000 2.362 280 L HA -0.116 4.224 4.340 0.000 0.000 0.219 280 L C 2.820 179.730 176.870 0.066 0.000 1.134 280 L CA 0.663 55.523 54.840 0.033 0.000 0.807 280 L CB -0.326 41.812 42.059 0.131 0.000 0.927 280 L HN 0.428 nan 8.230 nan 0.000 0.447 281 A N -0.023 122.853 122.820 0.092 0.000 2.070 281 A HA -0.112 4.208 4.320 0.000 0.000 0.220 281 A C 2.542 180.148 177.584 0.038 0.000 1.159 281 A CA 1.385 53.481 52.037 0.098 0.000 0.656 281 A CB -0.485 18.556 19.000 0.068 0.000 0.800 281 A HN 0.391 nan 8.150 nan 0.000 0.453 282 A N 0.136 122.955 122.820 -0.000 0.000 1.933 282 A HA -0.051 4.269 4.320 0.000 0.000 0.218 282 A C 1.968 179.516 177.584 -0.060 0.000 1.175 282 A CA 1.655 53.676 52.037 -0.027 0.000 0.628 282 A CB -0.358 18.624 19.000 -0.030 0.000 0.814 282 A HN 0.426 nan 8.150 nan 0.000 0.444 283 I N -1.887 118.612 120.570 -0.118 0.000 2.272 283 I HA -0.113 4.058 4.170 0.000 0.000 0.235 283 I C 2.358 178.385 176.117 -0.150 0.000 1.071 283 I CA 1.017 62.195 61.300 -0.204 0.000 1.374 283 I CB -1.953 35.804 38.000 -0.404 0.000 1.121 283 I HN 0.417 nan 8.210 nan 0.000 0.420 284 Y N 1.379 121.655 120.300 -0.040 0.000 2.228 284 Y HA -0.218 4.332 4.550 0.000 0.000 0.285 284 Y C 2.550 178.427 175.900 -0.037 0.000 1.178 284 Y CA 1.301 59.376 58.100 -0.041 0.000 1.202 284 Y CB -0.336 38.103 38.460 -0.035 0.000 0.974 284 Y HN 0.149 nan 8.280 nan 0.000 0.527 285 S N -1.177 114.589 115.700 0.110 0.000 2.605 285 S HA 0.206 4.676 4.470 0.000 0.000 0.217 285 S C 1.543 176.152 174.600 0.014 0.000 0.958 285 S CA 0.578 58.810 58.200 0.053 0.000 0.919 285 S CB 0.087 63.311 63.200 0.040 0.000 0.780 285 S HN 0.701 nan 8.310 nan 0.000 0.507 286 G N 1.398 110.197 108.800 -0.001 0.000 2.162 286 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 286 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 286 G C 0.795 175.673 174.900 -0.037 0.000 0.976 286 G CA 0.329 45.415 45.100 -0.024 0.000 0.655 286 G HN 0.427 nan 8.290 nan 0.000 0.533 287 L N -0.733 120.469 121.223 -0.036 0.000 2.013 287 L HA -0.069 4.271 4.340 0.000 0.000 0.212 287 L C 3.030 179.860 176.870 -0.067 0.000 1.073 287 L CA 2.343 57.155 54.840 -0.047 0.000 0.753 287 L CB -1.117 40.919 42.059 -0.038 0.000 0.890 287 L HN 0.383 nan 8.230 nan 0.000 0.432 288 L N -0.605 120.578 121.223 -0.067 0.000 2.079 288 L HA -0.187 4.153 4.340 0.000 0.000 0.210 288 L C 2.828 179.654 176.870 -0.074 0.000 1.081 288 L CA 1.546 56.340 54.840 -0.076 0.000 0.752 288 L CB -0.673 41.343 42.059 -0.072 0.000 0.896 288 L HN 0.187 nan 8.230 nan 0.000 0.433 289 R N -1.040 119.422 120.500 -0.064 0.000 2.066 289 R HA -0.126 4.215 4.340 0.000 0.000 0.232 289 R C 2.400 178.665 176.300 -0.058 0.000 1.131 289 R CA 1.224 57.290 56.100 -0.056 0.000 0.955 289 R CB -0.348 29.924 30.300 -0.048 0.000 0.851 289 R HN 0.322 nan 8.270 nan 0.000 0.432 290 R N 0.825 121.289 120.500 -0.058 0.000 2.083 290 R HA -0.100 4.240 4.340 0.000 0.000 0.237 290 R C 2.434 178.688 176.300 -0.078 0.000 1.137 290 R CA 1.312 57.376 56.100 -0.060 0.000 0.951 290 R CB -0.357 29.910 30.300 -0.056 0.000 0.851 290 R HN 0.177 nan 8.270 nan 0.000 0.434 291 L N 0.458 121.617 121.223 -0.106 0.000 2.079 291 L HA -0.236 4.104 4.340 0.000 0.000 0.210 291 L C 2.708 179.504 176.870 -0.122 0.000 1.081 291 L CA 1.520 56.266 54.840 -0.156 0.000 0.752 291 L CB -0.456 41.459 42.059 -0.239 0.000 0.896 291 L HN 0.373 nan 8.230 nan 0.000 0.433 292 Q N -0.541 119.204 119.800 -0.092 0.000 2.079 292 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 292 Q C 2.443 178.411 176.000 -0.054 0.000 0.974 292 Q CA 1.566 57.328 55.803 -0.068 0.000 0.840 292 Q CB -0.150 28.555 28.738 -0.055 0.000 0.898 292 Q HN 0.570 nan 8.270 nan 0.000 0.430 293 A N 1.340 124.129 122.820 -0.052 0.000 1.858 293 A HA -0.222 4.098 4.320 0.000 0.000 0.216 293 A C 1.721 179.280 177.584 -0.041 0.000 1.190 293 A CA 1.526 53.538 52.037 -0.042 0.000 0.617 293 A CB -0.510 18.467 19.000 -0.039 0.000 0.827 293 A HN 0.345 nan 8.150 nan 0.000 0.443 294 E N -1.579 118.591 120.200 -0.050 0.000 2.401 294 E HA 0.086 4.436 4.350 0.000 0.000 0.199 294 E C 1.251 177.828 176.600 -0.039 0.000 1.023 294 E CA 0.422 56.795 56.400 -0.044 0.000 0.859 294 E CB -0.249 29.418 29.700 -0.055 0.000 0.780 294 E HN 0.833 nan 8.360 nan 0.000 0.523 295 G N 0.327 109.101 108.800 -0.044 0.000 2.176 295 G HA2 -0.312 3.648 3.960 0.000 0.000 0.253 295 G HA3 -0.312 3.648 3.960 0.000 0.000 0.253 295 G C 0.839 175.721 174.900 -0.030 0.000 0.979 295 G CA 0.208 45.289 45.100 -0.032 0.000 0.641 295 G HN 0.392 nan 8.290 nan 0.000 0.530 296 C N 0.825 120.089 119.300 -0.059 0.000 2.536 296 C HA 0.656 5.116 4.460 0.000 0.000 0.285 296 C C 0.844 175.793 174.990 -0.068 0.000 1.371 296 C CA 0.208 59.192 59.018 -0.058 0.000 1.675 296 C CB -1.819 25.804 27.740 -0.195 0.000 1.689 296 C HN 0.450 nan 8.230 nan 0.000 0.589 297 L N 0.906 122.097 121.223 -0.053 0.000 2.545 297 L HA 0.369 4.709 4.340 0.000 0.000 0.258 297 L C -2.411 174.442 176.870 -0.028 0.000 0.942 297 L CA -1.476 53.342 54.840 -0.036 0.000 0.855 297 L CB 2.287 44.304 42.059 -0.070 0.000 1.374 297 L HN -0.204 nan 8.230 nan 0.000 0.411 298 P HA 0.052 nan 4.420 nan 0.000 0.265 298 P C -2.393 174.892 177.300 -0.024 0.000 1.187 298 P CA -0.833 62.255 63.100 -0.020 0.000 0.766 298 P CB 0.344 32.031 31.700 -0.021 0.000 0.820 299 P HA -0.095 nan 4.420 nan 0.000 0.218 299 P C 0.585 177.872 177.300 -0.021 0.000 1.146 299 P CA 1.575 64.662 63.100 -0.022 0.000 0.813 299 P CB 0.242 31.930 31.700 -0.019 0.000 0.778 300 S N -0.825 114.863 115.700 -0.019 0.000 2.594 300 S HA 0.579 5.049 4.470 0.000 0.000 0.296 300 S C -1.495 173.094 174.600 -0.018 0.000 1.124 300 S CA -0.675 57.515 58.200 -0.016 0.000 1.011 300 S CB 0.147 63.339 63.200 -0.013 0.000 1.016 300 S HN -0.256 nan 8.310 nan 0.000 0.485 301 L N 3.858 125.073 121.223 -0.013 0.000 2.381 301 L HA 0.505 4.845 4.340 0.000 0.000 0.274 301 L C 1.487 178.358 176.870 0.001 0.000 0.988 301 L CA -0.404 54.428 54.840 -0.014 0.000 0.824 301 L CB 1.474 43.525 42.059 -0.014 0.000 1.263 301 L HN 0.724 nan 8.230 nan 0.000 0.410 302 T N 0.420 114.968 114.554 -0.011 0.000 2.869 302 T HA -0.053 4.297 4.350 0.000 0.000 0.270 302 T C 0.583 175.323 174.700 0.067 0.000 1.082 302 T CA 1.602 63.706 62.100 0.007 0.000 1.123 302 T CB -0.044 68.802 68.868 -0.037 0.000 0.856 302 T HN 0.877 nan 8.240 nan 0.000 0.499 303 S N -1.929 113.806 115.700 0.059 0.000 2.701 303 S HA 0.423 4.894 4.470 0.000 0.000 0.267 303 S C -1.568 173.085 174.600 0.089 0.000 1.034 303 S CA -0.562 57.733 58.200 0.158 0.000 0.867 303 S CB 1.282 64.659 63.200 0.295 0.000 1.123 303 S HN 0.430 nan 8.310 nan 0.000 0.470 304 V N 0.921 120.924 119.914 0.148 0.000 2.668 304 V HA 0.744 4.864 4.120 0.000 0.000 0.304 304 V C -1.405 174.770 176.094 0.135 0.000 1.071 304 V CA -0.437 61.910 62.300 0.079 0.000 0.894 304 V CB 1.583 33.423 31.823 0.028 0.000 1.008 304 V HN 1.113 nan 8.190 nan 0.000 0.425 305 V N 7.250 127.217 119.914 0.088 0.000 2.370 305 V HA 0.489 4.609 4.120 0.000 0.000 0.279 305 V C -0.086 176.041 176.094 0.055 0.000 1.029 305 V CA -0.443 61.921 62.300 0.106 0.000 0.870 305 V CB 1.659 33.527 31.823 0.076 0.000 0.984 305 V HN 0.688 nan 8.190 nan 0.000 0.451 306 V N 6.627 126.572 119.914 0.051 0.000 2.347 306 V HA 0.412 4.532 4.120 0.000 0.000 0.280 306 V C 0.177 176.276 176.094 0.008 0.000 1.021 306 V CA -0.457 61.849 62.300 0.009 0.000 0.847 306 V CB 1.597 33.412 31.823 -0.014 0.000 0.990 306 V HN 0.668 nan 8.190 nan 0.000 0.444 307 I N 5.336 125.891 120.570 -0.025 0.000 2.421 307 I HA 0.104 4.274 4.170 0.000 0.000 0.291 307 I C 0.138 176.233 176.117 -0.037 0.000 1.089 307 I CA -0.044 61.227 61.300 -0.047 0.000 1.354 307 I CB 1.159 39.077 38.000 -0.136 0.000 1.413 307 I HN 0.329 nan 8.210 nan 0.000 0.513 308 V N 7.057 126.975 119.914 0.007 0.000 2.223 308 V HA -0.042 4.078 4.120 0.000 0.000 0.249 308 V C 1.333 177.462 176.094 0.059 0.000 1.233 308 V CA -0.397 61.921 62.300 0.030 0.000 1.131 308 V CB -0.174 31.677 31.823 0.046 0.000 1.298 308 V HN 1.066 nan 8.190 nan 0.000 0.498 309 C N 1.611 120.944 119.300 0.056 0.000 2.403 309 C HA 0.120 4.580 4.460 0.000 0.000 0.279 309 C C 2.070 177.186 174.990 0.211 0.000 1.269 309 C CA 0.373 59.515 59.018 0.207 0.000 1.774 309 C CB -1.617 26.249 27.740 0.210 0.000 1.993 309 C HN 1.172 nan 8.230 nan 0.000 0.496 310 G N 0.952 109.822 108.800 0.117 0.000 2.779 310 G HA2 0.319 4.279 3.960 0.000 0.000 0.284 310 G HA3 0.319 4.279 3.960 0.000 0.000 0.284 310 G C 0.622 175.561 174.900 0.065 0.000 1.326 310 G CA 0.976 46.125 45.100 0.081 0.000 0.983 310 G HN 2.811 nan 8.290 nan 0.000 0.555 311 G N -1.209 107.618 108.800 0.046 0.000 2.650 311 G HA2 0.200 4.160 3.960 0.000 0.000 0.686 311 G HA3 0.200 4.160 3.960 0.000 0.000 0.686 311 G C 0.142 175.046 174.900 0.008 0.000 1.205 311 G CA 0.702 45.815 45.100 0.021 0.000 0.781 311 G HN 1.243 nan 8.290 nan 0.000 0.648 312 N N 0.011 118.709 118.700 -0.003 0.000 2.387 312 N HA -0.048 4.693 4.740 0.000 0.000 0.176 312 N C 1.189 176.699 175.510 0.001 0.000 1.022 312 N CA 0.418 53.466 53.050 -0.004 0.000 0.883 312 N CB 0.093 38.574 38.487 -0.010 0.000 1.019 312 N HN 0.519 nan 8.380 nan 0.000 0.435 313 N N 1.446 120.146 118.700 0.000 0.000 2.892 313 N HA 0.109 4.849 4.740 0.000 0.000 0.300 313 N C -1.224 174.286 175.510 0.000 0.000 1.211 313 N CA 0.136 53.186 53.050 0.000 0.000 1.158 313 N CB -0.533 37.952 38.487 -0.002 0.000 1.455 313 N HN 0.137 nan 8.380 nan 0.000 0.524 314 I N 1.240 121.812 120.570 0.002 0.000 2.793 314 I HA 0.414 4.584 4.170 0.000 0.000 0.295 314 I C -1.962 174.158 176.117 0.004 0.000 1.610 314 I CA -0.438 60.864 61.300 0.002 0.000 0.986 314 I CB 1.517 39.520 38.000 0.004 0.000 1.402 314 I HN 0.561 nan 8.210 nan 0.000 0.500 315 N N 2.384 121.086 118.700 0.003 0.000 3.227 315 N HA 0.379 5.119 4.740 0.000 0.000 0.241 315 N C -0.268 175.245 175.510 0.004 0.000 1.480 315 N CA -0.210 52.843 53.050 0.005 0.000 0.886 315 N CB 0.523 39.013 38.487 0.005 0.000 1.406 315 N HN 0.249 nan 8.380 nan 0.000 0.514 316 S N 0.145 115.847 115.700 0.004 0.000 2.380 316 S HA -0.269 4.201 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 1.881 60.083 58.200 0.003 0.000 1.100 316 S CB -0.563 62.640 63.200 0.004 0.000 0.984 316 S HN 0.580 nan 8.310 nan 0.000 0.434 317 R N 0.820 121.322 120.500 0.005 0.000 2.091 317 R HA -0.058 4.282 4.340 0.000 0.000 0.238 317 R C 2.420 178.724 176.300 0.006 0.000 1.136 317 R CA 1.160 57.264 56.100 0.006 0.000 0.959 317 R CB -0.336 29.969 30.300 0.007 0.000 0.856 317 R HN 0.327 nan 8.270 nan 0.000 0.437 318 E N 1.017 121.219 120.200 0.004 0.000 2.077 318 E HA -0.177 4.173 4.350 0.000 0.000 0.193 318 E C 1.968 178.566 176.600 -0.002 0.000 0.989 318 E CA 0.926 57.327 56.400 0.001 0.000 0.800 318 E CB -0.186 29.513 29.700 -0.001 0.000 0.746 318 E HN 0.107 nan 8.360 nan 0.000 0.452 319 L N 1.420 122.641 121.223 -0.003 0.000 2.042 319 L HA -0.196 4.144 4.340 0.000 0.000 0.210 319 L C 2.245 179.114 176.870 -0.002 0.000 1.076 319 L CA 1.739 56.576 54.840 -0.006 0.000 0.749 319 L CB -0.568 41.487 42.059 -0.007 0.000 0.893 319 L HN 0.038 nan 8.230 nan 0.000 0.432 320 Q N -0.335 119.466 119.800 0.002 0.000 2.050 320 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 320 Q C 2.290 178.300 176.000 0.017 0.000 0.980 320 Q CA 1.868 57.675 55.803 0.007 0.000 0.840 320 Q CB -0.583 28.160 28.738 0.008 0.000 0.898 320 Q HN 0.660 nan 8.270 nan 0.000 0.424 321 A N 0.841 123.673 122.820 0.020 0.000 1.865 321 A HA -0.197 4.123 4.320 0.000 0.000 0.217 321 A C 2.306 179.921 177.584 0.051 0.000 1.191 321 A CA 1.558 53.618 52.037 0.037 0.000 0.623 321 A CB -0.933 18.085 19.000 0.030 0.000 0.826 321 A HN 0.369 nan 8.150 nan 0.000 0.444 322 L N -0.818 120.412 121.223 0.012 0.000 1.989 322 L HA -0.255 4.085 4.340 0.000 0.000 0.211 322 L C 2.635 179.519 176.870 0.024 0.000 1.071 322 L CA 2.091 56.921 54.840 -0.016 0.000 0.749 322 L CB -0.556 41.478 42.059 -0.042 0.000 0.890 322 L HN 0.360 nan 8.230 nan 0.000 0.431 323 K N -0.792 119.618 120.400 0.018 0.000 2.103 323 K HA -0.141 4.179 4.320 0.000 0.000 0.207 323 K C 2.117 178.741 176.600 0.040 0.000 1.048 323 K CA 1.763 58.062 56.287 0.019 0.000 0.930 323 K CB -0.287 32.215 32.500 0.003 0.000 0.716 323 K HN 0.279 nan 8.250 nan 0.000 0.444 324 T N 0.022 114.607 114.554 0.051 0.000 2.698 324 T HA -0.163 4.187 4.350 0.000 0.000 0.260 324 T C 1.644 176.395 174.700 0.085 0.000 1.044 324 T CA 1.090 63.221 62.100 0.051 0.000 1.149 324 T CB -0.350 68.543 68.868 0.042 0.000 0.864 324 T HN 0.327 nan 8.240 nan 0.000 0.419 325 H N 0.640 119.707 119.070 -0.004 0.000 2.496 325 H HA -0.061 4.495 4.556 0.000 0.000 0.296 325 H C 0.942 176.267 175.328 -0.004 0.000 1.107 325 H CA 1.051 57.097 56.048 -0.004 0.000 1.263 325 H CB -0.143 29.617 29.762 -0.003 0.000 1.369 325 H HN 0.200 nan 8.280 nan 0.000 0.541 326 L N -0.175 121.174 121.223 0.210 0.000 3.014 326 L HA 0.282 4.622 4.340 0.000 0.000 0.263 326 L C 1.027 177.934 176.870 0.061 0.000 1.207 326 L CA 0.665 55.589 54.840 0.139 0.000 1.017 326 L CB 0.216 42.333 42.059 0.096 0.000 1.360 326 L HN 0.351 nan 8.230 nan 0.000 0.560 327 G N 0.742 109.568 108.800 0.043 0.000 2.342 327 G HA2 -0.240 3.720 3.960 0.000 0.000 0.267 327 G HA3 -0.240 3.720 3.960 0.000 0.000 0.267 327 G C -0.012 174.895 174.900 0.012 0.000 0.922 327 G CA 0.275 45.386 45.100 0.019 0.000 1.342 327 G HN 0.404 nan 8.290 nan 0.000 0.430 328 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